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 2wmu_1_A DATA FIRST_RESID 9 DATA SEQUENCE WDLVQTLGXX XXXEVQLAVN RVTEEAVAVK IVDXXXXXXX XXNIKKEICI DATA SEQUENCE NKMLNHENVV KFYGHRREXX IQYLFLEYCS GGELFDRIEP DIGMPEPDAQ DATA SEQUENCE RFFHQLMAGV VYLHGIGITH RDIKPENLLL DERDNLKISD FGLATVFRYN DATA SEQUENCE NRERLLNKMC GTLPYVAPEL LKRREFHAEP VDVWSCGIVL TAMLAGELPW DATA SEQUENCE DQPSDSCQEY SDWKEKKTYL NPWKKIDSAP LALLHKILVE NPSARITIPD DATA SEQUENCE IKKDRWYNKP LK 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 9 W HA 0.000 nan 4.660 nan 0.000 0.303 9 W C 0.000 176.526 176.519 0.012 0.000 1.175 9 W CA 0.000 57.364 57.345 0.031 0.000 1.226 9 W CB 0.000 29.527 29.460 0.112 0.000 1.126 10 D N 3.462 124.005 120.400 0.238 0.000 2.278 10 D HA 0.468 3.033 4.640 -3.458 0.000 0.245 10 D C -0.508 175.877 176.300 0.141 0.000 1.052 10 D CA -0.612 53.471 54.000 0.138 0.000 0.834 10 D CB 2.153 42.991 40.800 0.064 0.000 1.194 10 D HN 0.276 nan 8.370 nan 0.000 0.481 11 L N 2.035 123.318 121.223 0.099 0.000 2.312 11 L HA 0.177 2.443 4.340 -3.458 0.000 0.287 11 L C 1.640 178.537 176.870 0.045 0.000 1.091 11 L CA -0.650 54.231 54.840 0.069 0.000 0.846 11 L CB 0.684 42.778 42.059 0.057 0.000 1.219 11 L HN 0.167 nan 8.230 nan 0.000 0.439 12 V N 2.686 122.619 119.914 0.032 0.000 2.343 12 V HA -0.174 1.871 4.120 -3.458 0.000 0.247 12 V C 0.932 177.034 176.094 0.013 0.000 1.051 12 V CA 1.646 63.956 62.300 0.016 0.000 1.036 12 V CB -0.750 31.072 31.823 -0.002 0.000 0.654 12 V HN 1.058 nan 8.190 nan 0.000 0.451 13 Q N -2.524 117.282 119.800 0.010 0.000 2.685 13 Q HA 0.379 2.645 4.340 -3.458 0.000 0.301 13 Q C -1.275 174.737 176.000 0.020 0.000 0.924 13 Q CA -0.719 55.094 55.803 0.017 0.000 0.755 13 Q CB 1.605 30.355 28.738 0.020 0.000 1.470 13 Q HN 0.010 nan 8.270 nan 0.000 0.434 14 T N 1.680 116.248 114.554 0.024 0.000 2.744 14 T HA 0.318 2.593 4.350 -3.458 0.000 0.291 14 T C 1.035 175.757 174.700 0.036 0.000 0.957 14 T CA -0.413 61.701 62.100 0.024 0.000 1.002 14 T CB 0.388 69.266 68.868 0.016 0.000 0.919 14 T HN 0.494 nan 8.240 nan 0.000 0.468 15 L N 2.805 124.056 121.223 0.047 0.000 2.083 15 L HA 0.190 2.456 4.340 -3.458 0.000 0.209 15 L C 1.524 178.418 176.870 0.039 0.000 1.083 15 L CA 0.806 55.688 54.840 0.069 0.000 0.752 15 L CB -0.555 41.559 42.059 0.092 0.000 0.899 15 L HN 0.918 nan 8.230 nan 0.000 0.433 23 V N 0.787 120.689 119.914 -0.021 0.000 2.417 23 V HA 0.740 2.785 4.120 -3.458 0.000 0.291 23 V C -0.120 175.978 176.094 0.006 0.000 1.024 23 V CA 0.364 62.658 62.300 -0.010 0.000 0.861 23 V CB 0.595 32.422 31.823 0.006 0.000 0.985 23 V HN 0.879 nan 8.190 nan 0.000 0.436 24 Q N 3.420 123.220 119.800 0.000 0.000 2.394 24 Q HA 0.780 3.046 4.340 -3.458 0.000 0.273 24 Q C -1.012 174.988 176.000 0.000 0.000 1.089 24 Q CA -0.938 54.872 55.803 0.010 0.000 0.812 24 Q CB 2.049 30.793 28.738 0.010 0.000 1.353 24 Q HN 0.774 nan 8.270 nan 0.000 0.438 25 L N 1.784 123.004 121.223 -0.004 0.000 2.410 25 L HA 0.715 2.980 4.340 -3.458 0.000 0.273 25 L C 0.125 176.969 176.870 -0.043 0.000 1.152 25 L CA -0.039 54.756 54.840 -0.076 0.000 0.855 25 L CB 0.789 42.738 42.059 -0.182 0.000 1.129 25 L HN 0.914 nan 8.230 nan 0.000 0.463 26 A N 5.624 128.425 122.820 -0.031 0.000 2.304 26 A HA 0.705 2.950 4.320 -3.458 0.000 0.314 26 A C -1.079 176.719 177.584 0.357 0.000 1.187 26 A CA -0.585 51.521 52.037 0.116 0.000 0.810 26 A CB 1.114 20.129 19.000 0.026 0.000 1.183 26 A HN 0.505 nan 8.150 nan 0.000 0.487 27 V N 3.516 123.653 119.914 0.372 0.000 2.398 27 V HA 0.257 2.302 4.120 -3.458 0.000 0.286 27 V C 0.194 176.367 176.094 0.131 0.000 1.026 27 V CA -0.988 61.506 62.300 0.324 0.000 0.868 27 V CB 1.498 33.376 31.823 0.091 0.000 0.982 27 V HN 0.914 nan 8.190 nan 0.000 0.443 28 N N 4.055 122.486 118.700 -0.447 0.000 2.470 28 N HA 0.166 2.831 4.740 -3.458 0.000 0.268 28 N C 1.123 176.339 175.510 -0.491 0.000 1.136 28 N CA 0.072 52.448 53.050 -1.123 0.000 0.961 28 N CB 1.041 38.399 38.487 -1.882 0.000 1.067 28 N HN 0.530 nan 8.380 nan 0.000 0.468 29 R N 2.333 122.608 120.500 -0.374 0.000 2.073 29 R HA -0.068 2.197 4.340 -3.458 0.000 0.234 29 R C 1.764 177.945 176.300 -0.198 0.000 1.134 29 R CA 1.270 57.241 56.100 -0.215 0.000 0.952 29 R CB -0.242 29.962 30.300 -0.159 0.000 0.850 29 R HN 0.383 nan 8.270 nan 0.000 0.433 30 V N 0.707 120.481 119.914 -0.234 0.000 2.244 30 V HA -0.248 1.798 4.120 -3.458 0.000 0.244 30 V C 2.585 178.580 176.094 -0.165 0.000 1.042 30 V CA 2.357 64.551 62.300 -0.177 0.000 1.006 30 V CB -0.729 30.990 31.823 -0.173 0.000 0.641 30 V HN 0.589 nan 8.190 nan 0.000 0.446 31 T N -1.949 112.477 114.554 -0.213 0.000 2.777 31 T HA -0.185 2.090 4.350 -3.458 0.000 0.266 31 T C 1.360 175.982 174.700 -0.130 0.000 1.040 31 T CA 1.609 63.611 62.100 -0.163 0.000 1.141 31 T CB -0.188 68.574 68.868 -0.177 0.000 0.868 31 T HN 0.518 nan 8.240 nan 0.000 0.444 32 E N 0.536 120.633 120.200 -0.171 0.000 4.129 32 E HA -0.180 2.096 4.350 -3.458 0.000 0.354 32 E C -0.573 176.001 176.600 -0.044 0.000 0.673 32 E CA 0.976 57.314 56.400 -0.103 0.000 1.347 32 E CB -2.289 27.375 29.700 -0.061 0.000 1.722 32 E HN 0.858 nan 8.360 nan 0.000 0.410 33 E N 0.621 120.796 120.200 -0.043 0.000 2.392 33 E HA 0.434 2.710 4.350 -3.458 0.000 0.264 33 E C 0.231 176.987 176.600 0.259 0.000 1.024 33 E CA 0.371 56.829 56.400 0.096 0.000 0.903 33 E CB 0.954 30.729 29.700 0.124 0.000 0.963 33 E HN 0.370 nan 8.360 nan 0.000 0.432 34 A N 2.165 125.119 122.820 0.225 0.000 2.281 34 A HA 0.719 2.965 4.320 -3.458 0.000 0.329 34 A C -0.251 177.453 177.584 0.199 0.000 1.122 34 A CA -0.478 51.666 52.037 0.179 0.000 0.850 34 A CB 1.033 20.005 19.000 -0.046 0.000 1.207 34 A HN 0.514 nan 8.150 nan 0.000 0.495 35 V N -3.689 116.263 119.914 0.063 0.000 3.285 35 V HA 0.881 2.926 4.120 -3.458 0.000 0.293 35 V C -0.564 175.555 176.094 0.042 0.000 1.563 35 V CA -0.419 61.937 62.300 0.094 0.000 1.058 35 V CB 1.070 32.842 31.823 -0.085 0.000 1.142 35 V HN 2.150 nan 8.190 nan 0.000 0.470 36 A N 0.688 123.573 122.820 0.107 0.000 2.318 36 A HA 0.900 3.146 4.320 -3.458 0.000 0.324 36 A C -0.763 176.770 177.584 -0.085 0.000 1.170 36 A CA -0.686 51.390 52.037 0.064 0.000 0.810 36 A CB 1.497 20.589 19.000 0.153 0.000 1.198 36 A HN 1.601 nan 8.150 nan 0.000 0.484 37 V N 2.938 122.761 119.914 -0.152 0.000 2.417 37 V HA 0.390 2.435 4.120 -3.458 0.000 0.291 37 V C 0.125 176.129 176.094 -0.150 0.000 1.024 37 V CA -0.627 61.496 62.300 -0.294 0.000 0.861 37 V CB 1.679 33.289 31.823 -0.355 0.000 0.985 37 V HN 0.871 nan 8.190 nan 0.000 0.436 38 K N 5.059 125.375 120.400 -0.140 0.000 2.265 38 K HA 0.627 2.872 4.320 -3.458 0.000 0.267 38 K C -1.214 175.311 176.600 -0.125 0.000 0.994 38 K CA -0.495 55.745 56.287 -0.079 0.000 0.860 38 K CB 1.102 33.590 32.500 -0.019 0.000 1.099 38 K HN 0.593 nan 8.250 nan 0.000 0.448 39 I N 5.034 125.511 120.570 -0.154 0.000 2.362 39 I HA 0.268 2.363 4.170 -3.458 0.000 0.289 39 I C -0.699 175.293 176.117 -0.208 0.000 0.994 39 I CA -1.041 60.082 61.300 -0.295 0.000 1.158 39 I CB 1.746 39.566 38.000 -0.301 0.000 1.315 39 I HN 0.268 nan 8.210 nan 0.000 0.451 40 V N 2.250 122.033 119.914 -0.219 0.000 2.653 40 V HA 0.493 2.539 4.120 -3.458 0.000 0.298 40 V C -0.963 175.057 176.094 -0.123 0.000 1.097 40 V CA -0.818 61.402 62.300 -0.133 0.000 0.908 40 V CB 1.438 33.210 31.823 -0.085 0.000 1.024 40 V HN 0.735 nan 8.190 nan 0.000 0.435 52 I N 2.443 122.990 120.570 -0.039 0.000 2.226 52 I HA 0.001 2.096 4.170 -3.458 0.000 0.245 52 I C 2.035 178.115 176.117 -0.063 0.000 1.100 52 I CA 1.727 63.001 61.300 -0.044 0.000 1.374 52 I CB -0.431 37.548 38.000 -0.036 0.000 1.057 52 I HN 0.458 nan 8.210 nan 0.000 0.413 53 K N 0.363 120.729 120.400 -0.056 0.000 2.057 53 K HA -0.262 1.983 4.320 -3.458 0.000 0.207 53 K C 2.344 178.894 176.600 -0.083 0.000 1.049 53 K CA 1.736 57.983 56.287 -0.068 0.000 0.931 53 K CB -0.197 32.277 32.500 -0.044 0.000 0.714 53 K HN 0.281 nan 8.250 nan 0.000 0.440 54 K N 0.939 121.299 120.400 -0.067 0.000 2.057 54 K HA -0.197 2.049 4.320 -3.458 0.000 0.206 54 K C 2.044 178.597 176.600 -0.079 0.000 1.050 54 K CA 1.701 57.948 56.287 -0.067 0.000 0.935 54 K CB -0.027 32.444 32.500 -0.047 0.000 0.715 54 K HN 0.229 nan 8.250 nan 0.000 0.439 55 E N 0.600 120.758 120.200 -0.070 0.000 2.077 55 E HA -0.194 2.081 4.350 -3.458 0.000 0.193 55 E C 1.947 178.438 176.600 -0.181 0.000 0.989 55 E CA 1.297 57.658 56.400 -0.065 0.000 0.800 55 E CB -0.065 29.618 29.700 -0.028 0.000 0.746 55 E HN 0.381 nan 8.360 nan 0.000 0.452 56 I N 0.558 120.998 120.570 -0.216 0.000 2.226 56 I HA -0.296 1.799 4.170 -3.458 0.000 0.245 56 I C 2.776 178.667 176.117 -0.376 0.000 1.100 56 I CA 0.692 61.772 61.300 -0.366 0.000 1.374 56 I CB -0.312 37.486 38.000 -0.336 0.000 1.057 56 I HN 0.396 nan 8.210 nan 0.000 0.413 57 C N 1.123 120.288 119.300 -0.224 0.000 2.429 57 C HA -0.132 2.253 4.460 -3.458 0.000 0.277 57 C C 2.714 177.601 174.990 -0.173 0.000 1.262 57 C CA 0.803 59.727 59.018 -0.157 0.000 1.733 57 C CB -0.792 26.888 27.740 -0.100 0.000 2.010 57 C HN 0.395 nan 8.230 nan 0.000 0.483 58 I N 0.776 121.234 120.570 -0.186 0.000 2.353 58 I HA -0.124 1.971 4.170 -3.458 0.000 0.248 58 I C 2.350 178.273 176.117 -0.324 0.000 1.119 58 I CA 1.094 62.280 61.300 -0.189 0.000 1.417 58 I CB -0.676 37.255 38.000 -0.115 0.000 1.078 58 I HN 0.443 nan 8.210 nan 0.000 0.421 59 N N 1.490 119.911 118.700 -0.464 0.000 2.223 59 N HA -0.174 2.491 4.740 -3.458 0.000 0.185 59 N C 1.811 177.033 175.510 -0.480 0.000 1.016 59 N CA 1.708 54.371 53.050 -0.644 0.000 0.863 59 N CB -0.026 37.847 38.487 -1.024 0.000 0.983 59 N HN 0.339 nan 8.380 nan 0.000 0.429 60 K N 0.305 120.472 120.400 -0.387 0.000 2.551 60 K HA 0.109 2.354 4.320 -3.458 0.000 0.192 60 K C 1.677 178.280 176.600 0.006 0.000 1.027 60 K CA 0.429 56.701 56.287 -0.025 0.000 1.059 60 K CB -0.323 32.218 32.500 0.069 0.000 0.831 60 K HN 0.233 nan 8.250 nan 0.000 0.508 61 M N -0.314 119.248 119.600 -0.063 0.000 2.567 61 M HA 0.300 2.705 4.480 -3.458 0.000 0.261 61 M C -0.046 176.268 176.300 0.023 0.000 1.180 61 M CA 0.112 55.399 55.300 -0.022 0.000 1.143 61 M CB 0.373 32.937 32.600 -0.061 0.000 1.319 61 M HN 0.171 nan 8.290 nan 0.000 0.490 62 L N 1.388 122.604 121.223 -0.011 0.000 2.367 62 L HA 0.200 2.466 4.340 -3.458 0.000 0.275 62 L C -0.102 176.859 176.870 0.152 0.000 1.129 62 L CA -0.191 54.712 54.840 0.105 0.000 0.839 62 L CB -0.055 41.959 42.059 -0.076 0.000 1.133 62 L HN 0.129 nan 8.230 nan 0.000 0.453 63 N N 1.988 120.830 118.700 0.238 0.000 2.716 63 N HA 0.214 2.880 4.740 -3.458 0.000 0.245 63 N C -1.267 174.153 175.510 -0.150 0.000 1.495 63 N CA -0.273 52.821 53.050 0.074 0.000 0.759 63 N CB 0.365 38.918 38.487 0.110 0.000 1.261 63 N HN 0.601 nan 8.380 nan 0.000 0.515 64 H N 0.568 119.416 119.070 -0.370 0.000 2.930 64 H HA 0.195 2.675 4.556 -3.460 0.000 0.371 64 H C 0.191 175.382 175.328 -0.228 0.000 1.169 64 H CA -0.376 55.359 56.048 -0.522 0.000 1.157 64 H CB 1.866 30.988 29.762 -1.066 0.000 1.789 64 H HN 0.430 nan 8.280 nan 0.000 0.547 65 E N 2.412 122.261 120.200 -0.585 0.000 2.516 65 E HA -0.087 2.189 4.350 -3.458 0.000 0.199 65 E C -0.428 176.125 176.600 -0.080 0.000 1.069 65 E CA 0.608 56.843 56.400 -0.275 0.000 0.876 65 E CB -0.167 29.361 29.700 -0.286 0.000 0.843 65 E HN 0.512 nan 8.360 nan 0.000 0.530 66 N N -0.116 118.668 118.700 0.139 0.000 2.299 66 N HA 0.169 2.834 4.740 -3.458 0.000 0.246 66 N C -1.411 174.209 175.510 0.183 0.000 1.254 66 N CA -0.172 53.003 53.050 0.208 0.000 0.879 66 N CB 1.616 40.274 38.487 0.284 0.000 1.214 66 N HN -0.118 nan 8.380 nan 0.000 0.510 67 V N 1.070 121.082 119.914 0.163 0.000 2.638 67 V HA 0.301 2.346 4.120 -3.458 0.000 0.306 67 V C 0.241 176.416 176.094 0.135 0.000 1.052 67 V CA -0.987 61.426 62.300 0.188 0.000 0.885 67 V CB 2.216 34.175 31.823 0.227 0.000 0.999 67 V HN -0.203 nan 8.190 nan 0.000 0.424 68 V N 4.352 124.362 119.914 0.160 0.000 2.584 68 V HA -0.024 2.022 4.120 -3.458 0.000 0.303 68 V C 0.744 176.874 176.094 0.060 0.000 1.035 68 V CA 0.274 62.633 62.300 0.099 0.000 1.172 68 V CB 0.026 31.921 31.823 0.120 0.000 0.896 68 V HN 0.790 nan 8.190 nan 0.000 0.486 69 K N 4.266 124.640 120.400 -0.044 0.000 2.350 69 K HA 0.253 2.498 4.320 -3.458 0.000 0.279 69 K C -0.469 175.948 176.600 -0.305 0.000 1.027 69 K CA -0.203 55.991 56.287 -0.155 0.000 0.969 69 K CB 0.486 32.866 32.500 -0.200 0.000 0.954 69 K HN 0.527 nan 8.250 nan 0.000 0.474 70 F N 3.709 123.473 119.950 -0.310 0.000 2.410 70 F HA 0.200 2.726 4.527 -3.336 0.000 0.349 70 F C -0.191 175.495 175.800 -0.190 0.000 1.117 70 F CA -0.357 57.505 58.000 -0.229 0.000 1.104 70 F CB 0.463 39.422 39.000 -0.068 0.000 1.122 70 F HN 0.539 nan 8.300 nan 0.000 0.483 71 Y N 3.478 123.510 120.300 -0.446 0.000 2.351 71 Y HA 0.567 3.001 4.550 -3.526 0.000 0.291 71 Y C 1.374 176.913 175.900 -0.602 0.000 1.153 71 Y CA 0.041 57.924 58.100 -0.361 0.000 1.193 71 Y CB -0.513 37.839 38.460 -0.181 0.000 1.187 71 Y HN 0.605 nan 8.280 nan 0.000 0.524 72 G N -1.471 106.944 108.800 -0.642 0.000 2.428 72 G HA2 0.493 2.378 3.960 -3.458 0.000 0.304 72 G HA3 0.493 2.378 3.960 -3.458 0.000 0.304 72 G C -2.054 172.844 174.900 -0.003 0.000 1.303 72 G CA -0.549 44.271 45.100 -0.466 0.000 0.825 72 G HN 0.419 nan 8.290 nan 0.000 0.484 73 H N -3.625 115.526 119.070 0.134 0.000 3.046 73 H HA 0.931 3.413 4.556 -3.457 0.000 0.361 73 H C -0.530 174.971 175.328 0.288 0.000 1.235 73 H CA -0.298 55.968 56.048 0.363 0.000 1.146 73 H CB 1.162 31.161 29.762 0.396 0.000 1.859 73 H HN 1.038 nan 8.280 nan 0.000 0.548 74 R N 0.115 120.842 120.500 0.377 0.000 2.538 74 R HA 0.818 3.084 4.340 -3.458 0.000 0.292 74 R C -0.586 175.924 176.300 0.350 0.000 1.008 74 R CA -0.580 55.661 56.100 0.235 0.000 0.896 74 R CB 0.499 30.907 30.300 0.181 0.000 1.187 74 R HN 1.207 nan 8.270 nan 0.000 0.440 75 R N 1.268 121.917 120.500 0.249 0.000 2.565 75 R HA 0.646 2.911 4.340 -3.458 0.000 0.286 75 R C 0.515 176.931 176.300 0.194 0.000 1.256 75 R CA 0.325 56.563 56.100 0.230 0.000 1.238 75 R CB -0.799 29.612 30.300 0.185 0.000 1.153 75 R HN 1.430 nan 8.270 nan 0.000 0.553 80 Q N 3.457 123.132 119.800 -0.209 0.000 2.316 80 Q HA 0.823 3.089 4.340 -3.458 0.000 0.264 80 Q C -1.780 174.068 176.000 -0.253 0.000 0.987 80 Q CA -0.497 55.253 55.803 -0.089 0.000 0.852 80 Q CB 1.704 30.446 28.738 0.007 0.000 1.287 80 Q HN 0.788 nan 8.270 nan 0.000 0.448 81 Y N 3.481 123.842 120.300 0.102 0.000 2.334 81 Y HA 0.490 2.951 4.550 -3.481 0.000 0.336 81 Y C -0.960 174.975 175.900 0.060 0.000 0.960 81 Y CA -0.807 57.295 58.100 0.003 0.000 1.164 81 Y CB 1.085 39.538 38.460 -0.012 0.000 1.155 81 Y HN 0.478 nan 8.280 nan 0.000 0.478 82 L N 4.442 125.704 121.223 0.065 0.000 2.296 82 L HA 0.466 2.732 4.340 -3.458 0.000 0.286 82 L C -1.029 175.816 176.870 -0.041 0.000 1.023 82 L CA -0.356 54.604 54.840 0.201 0.000 0.812 82 L CB 0.596 42.816 42.059 0.269 0.000 1.223 82 L HN 0.454 nan 8.230 nan 0.000 0.421 83 F N 4.795 124.760 119.950 0.025 0.000 2.371 83 F HA 0.547 5.003 4.527 -0.119 0.000 0.363 83 F C -0.065 175.712 175.800 -0.038 0.000 1.122 83 F CA -0.395 57.578 58.000 -0.044 0.000 1.129 83 F CB 0.554 39.491 39.000 -0.105 0.000 1.173 83 F HN 0.166 nan 8.300 nan 0.000 0.489 84 L N 1.999 123.284 121.223 0.103 0.000 2.341 84 L HA 0.428 2.694 4.340 -3.458 0.000 0.267 84 L C 0.008 176.893 176.870 0.024 0.000 1.009 84 L CA -1.199 53.628 54.840 -0.023 0.000 0.819 84 L CB 1.977 44.078 42.059 0.070 0.000 1.323 84 L HN 0.487 nan 8.230 nan 0.000 0.425 85 E N 1.228 121.342 120.200 -0.144 0.000 2.452 85 E HA -0.088 2.188 4.350 -3.458 0.000 0.261 85 E C -1.512 175.198 176.600 0.183 0.000 0.987 85 E CA -0.124 56.337 56.400 0.102 0.000 0.926 85 E CB 0.582 30.291 29.700 0.015 0.000 0.934 85 E HN 0.427 nan 8.360 nan 0.000 0.452 86 Y N 4.880 125.264 120.300 0.141 0.000 2.327 86 Y HA 0.308 2.780 4.550 -3.463 0.000 0.336 86 Y C -0.997 174.952 175.900 0.081 0.000 1.035 86 Y CA -1.110 57.046 58.100 0.094 0.000 1.165 86 Y CB 0.722 39.243 38.460 0.102 0.000 1.181 86 Y HN 0.499 nan 8.280 nan 0.000 0.494 87 C N 5.980 124.911 119.300 -0.615 0.000 2.225 87 C HA 0.208 2.593 4.460 -3.458 0.000 0.323 87 C C 1.546 176.063 174.990 -0.788 0.000 1.164 87 C CA -0.086 58.626 59.018 -0.511 0.000 1.565 87 C CB -0.845 26.758 27.740 -0.229 0.000 2.124 87 C HN 0.997 nan 8.230 nan 0.000 0.461 88 S N 2.074 117.353 115.700 -0.702 0.000 2.474 88 S HA -0.065 2.330 4.470 -3.458 0.000 0.235 88 S C 1.803 176.315 174.600 -0.148 0.000 0.997 88 S CA 1.368 59.338 58.200 -0.383 0.000 0.949 88 S CB -0.262 62.952 63.200 0.024 0.000 0.766 88 S HN 0.901 nan 8.310 nan 0.000 0.517 89 G N 1.178 109.894 108.800 -0.140 0.000 2.422 89 G HA2 0.368 2.253 3.960 -3.458 0.000 0.218 89 G HA3 0.368 2.253 3.960 -3.458 0.000 0.218 89 G C 1.025 175.889 174.900 -0.060 0.000 1.146 89 G CA 0.318 45.381 45.100 -0.061 0.000 0.769 89 G HN 1.414 nan 8.290 nan 0.000 0.547 90 G N -0.488 108.250 108.800 -0.104 0.000 2.660 90 G HA2 -0.160 1.725 3.960 -3.458 0.000 0.215 90 G HA3 -0.160 1.725 3.960 -3.458 0.000 0.215 90 G C -0.393 174.468 174.900 -0.064 0.000 1.345 90 G CA -0.205 44.855 45.100 -0.066 0.000 0.877 90 G HN 0.535 nan 8.290 nan 0.000 0.549 91 E N -0.332 119.850 120.200 -0.030 0.000 2.373 91 E HA 0.302 2.577 4.350 -3.458 0.000 0.267 91 E C 1.466 178.041 176.600 -0.042 0.000 1.032 91 E CA -0.230 56.155 56.400 -0.025 0.000 0.889 91 E CB 1.220 30.940 29.700 0.034 0.000 0.984 91 E HN 0.608 nan 8.360 nan 0.000 0.425 92 L N 3.732 124.891 121.223 -0.107 0.000 2.265 92 L HA -0.128 2.138 4.340 -3.458 0.000 0.215 92 L C 1.598 178.421 176.870 -0.079 0.000 1.117 92 L CA 1.463 56.178 54.840 -0.209 0.000 0.782 92 L CB -0.416 41.458 42.059 -0.309 0.000 0.914 92 L HN 0.661 nan 8.230 nan 0.000 0.441 93 F N 0.449 120.322 119.950 -0.127 0.000 2.171 93 F HA -0.226 2.227 4.527 -3.457 0.000 0.300 93 F C 2.067 177.831 175.800 -0.060 0.000 1.090 93 F CA 1.963 59.914 58.000 -0.082 0.000 1.293 93 F CB -0.250 38.708 39.000 -0.070 0.000 1.013 93 F HN 0.222 nan 8.300 nan 0.000 0.486 94 D N -0.153 120.265 120.400 0.031 0.000 2.348 94 D HA -0.061 2.505 4.640 -3.458 0.000 0.216 94 D C 1.764 178.016 176.300 -0.079 0.000 0.970 94 D CA 0.459 54.438 54.000 -0.034 0.000 0.889 94 D CB -0.131 40.701 40.800 0.053 0.000 0.912 94 D HN 0.333 nan 8.370 nan 0.000 0.524 95 R N 0.335 120.787 120.500 -0.079 0.000 2.310 95 R HA 0.212 2.477 4.340 -3.458 0.000 0.202 95 R C 0.682 176.948 176.300 -0.057 0.000 0.933 95 R CA -0.048 56.031 56.100 -0.035 0.000 1.054 95 R CB 0.426 30.734 30.300 0.013 0.000 0.985 95 R HN 0.230 nan 8.270 nan 0.000 0.489 96 I N 1.856 122.334 120.570 -0.153 0.000 2.321 96 I HA 0.130 2.225 4.170 -3.458 0.000 0.291 96 I C 0.217 176.218 176.117 -0.195 0.000 0.998 96 I CA -0.922 60.274 61.300 -0.173 0.000 1.227 96 I CB 1.430 39.281 38.000 -0.249 0.000 1.368 96 I HN -0.175 nan 8.210 nan 0.000 0.466 97 E N 9.289 129.411 120.200 -0.130 0.000 2.229 97 E HA 0.316 2.591 4.350 -3.458 0.000 0.283 97 E C -2.482 174.039 176.600 -0.132 0.000 1.030 97 E CA -1.948 54.383 56.400 -0.116 0.000 0.836 97 E CB 0.948 30.603 29.700 -0.075 0.000 1.068 97 E HN 0.184 nan 8.360 nan 0.000 0.401 98 P HA 0.097 nan 4.420 nan 0.000 0.267 98 P C -0.605 176.631 177.300 -0.106 0.000 1.209 98 P CA 0.606 63.628 63.100 -0.129 0.000 0.763 98 P CB 0.550 32.186 31.700 -0.107 0.000 0.816 99 D N 1.823 122.152 120.400 -0.119 0.000 2.911 99 D HA -0.186 2.380 4.640 -3.458 0.000 0.199 99 D C 0.371 176.608 176.300 -0.104 0.000 1.041 99 D CA 1.280 55.213 54.000 -0.112 0.000 1.013 99 D CB -1.333 39.415 40.800 -0.087 0.000 1.093 99 D HN 0.352 nan 8.370 nan 0.000 0.431 100 I N -2.333 118.175 120.570 -0.102 0.000 4.228 100 I HA 0.423 2.519 4.170 -3.458 0.000 0.298 100 I C 1.978 178.042 176.117 -0.089 0.000 1.206 100 I CA 0.317 61.565 61.300 -0.085 0.000 1.322 100 I CB 0.364 38.325 38.000 -0.065 0.000 1.411 100 I HN 0.279 nan 8.210 nan 0.000 0.454 101 G N 2.893 111.634 108.800 -0.099 0.000 2.742 101 G HA2 -0.250 1.636 3.960 -3.458 0.000 0.255 101 G HA3 -0.250 1.636 3.960 -3.458 0.000 0.255 101 G C -0.071 174.799 174.900 -0.051 0.000 1.322 101 G CA 0.265 45.312 45.100 -0.088 0.000 0.967 101 G HN 0.415 nan 8.290 nan 0.000 0.556 102 M N -2.006 117.581 119.600 -0.023 0.000 2.790 102 M HA 0.626 3.031 4.480 -3.458 0.000 0.272 102 M C -3.287 173.021 176.300 0.014 0.000 1.168 102 M CA -1.517 53.788 55.300 0.008 0.000 0.829 102 M CB 1.394 34.027 32.600 0.055 0.000 1.675 102 M HN 0.354 nan 8.290 nan 0.000 0.505 103 P HA 0.035 nan 4.420 nan 0.000 0.261 103 P C 0.113 177.430 177.300 0.028 0.000 1.183 103 P CA 0.464 63.570 63.100 0.010 0.000 0.761 103 P CB 0.523 32.219 31.700 -0.006 0.000 0.785 104 E N 5.400 125.631 120.200 0.053 0.000 2.108 104 E HA -0.247 2.029 4.350 -3.458 0.000 0.203 104 E C -0.805 175.858 176.600 0.105 0.000 1.022 104 E CA 1.901 58.376 56.400 0.124 0.000 0.823 104 E CB -0.987 28.815 29.700 0.171 0.000 0.744 104 E HN 0.416 nan 8.360 nan 0.000 0.456 105 P HA -0.143 nan 4.420 nan 0.000 0.215 105 P C 0.565 177.790 177.300 -0.125 0.000 1.153 105 P CA 1.631 64.693 63.100 -0.063 0.000 0.853 105 P CB -0.054 31.608 31.700 -0.063 0.000 0.788 106 D N -0.803 119.520 120.400 -0.129 0.000 2.144 106 D HA -0.093 2.472 4.640 -3.458 0.000 0.200 106 D C 1.971 178.117 176.300 -0.257 0.000 0.978 106 D CA 1.427 55.258 54.000 -0.282 0.000 0.833 106 D CB -0.755 39.930 40.800 -0.191 0.000 0.961 106 D HN 0.085 nan 8.370 nan 0.000 0.470 107 A N 0.721 123.551 122.820 0.016 0.000 1.898 107 A HA -0.202 2.044 4.320 -3.458 0.000 0.216 107 A C 2.139 179.838 177.584 0.192 0.000 1.181 107 A CA 1.419 53.571 52.037 0.191 0.000 0.620 107 A CB -0.594 18.520 19.000 0.191 0.000 0.819 107 A HN 0.190 nan 8.150 nan 0.000 0.442 108 Q N -0.485 119.345 119.800 0.050 0.000 2.084 108 Q HA -0.215 2.050 4.340 -3.458 0.000 0.202 108 Q C 2.376 178.104 176.000 -0.452 0.000 0.978 108 Q CA 1.671 57.302 55.803 -0.286 0.000 0.844 108 Q CB -0.174 28.168 28.738 -0.662 0.000 0.898 108 Q HN 0.682 nan 8.270 nan 0.000 0.426 109 R N -0.625 119.698 120.500 -0.294 0.000 2.083 109 R HA -0.172 2.093 4.340 -3.458 0.000 0.237 109 R C 2.061 178.341 176.300 -0.033 0.000 1.137 109 R CA 1.723 57.708 56.100 -0.193 0.000 0.951 109 R CB -0.282 29.845 30.300 -0.288 0.000 0.851 109 R HN 0.227 nan 8.270 nan 0.000 0.434 110 F N -0.078 119.893 119.950 0.034 0.000 2.134 110 F HA -0.148 2.305 4.527 -3.457 0.000 0.299 110 F C 2.119 177.991 175.800 0.121 0.000 1.097 110 F CA 0.919 58.962 58.000 0.073 0.000 1.264 110 F CB -0.992 38.054 39.000 0.077 0.000 1.001 110 F HN 0.033 nan 8.300 nan 0.000 0.479 111 F N 0.273 120.338 119.950 0.192 0.000 2.171 111 F HA -0.184 2.269 4.527 -3.457 0.000 0.300 111 F C 2.588 178.517 175.800 0.215 0.000 1.090 111 F CA 1.729 59.836 58.000 0.178 0.000 1.293 111 F CB -0.808 38.320 39.000 0.213 0.000 1.013 111 F HN 0.074 nan 8.300 nan 0.000 0.486 112 H N -0.657 118.488 119.070 0.124 0.000 2.319 112 H HA -0.198 2.283 4.556 -3.458 0.000 0.299 112 H C 2.115 177.456 175.328 0.022 0.000 1.092 112 H CA 1.660 57.708 56.048 -0.001 0.000 1.302 112 H CB -0.188 29.499 29.762 -0.125 0.000 1.373 112 H HN 0.388 nan 8.280 nan 0.000 0.497 113 Q N 0.082 119.991 119.800 0.182 0.000 2.230 113 Q HA -0.092 2.173 4.340 -3.458 0.000 0.202 113 Q C 2.173 178.221 176.000 0.080 0.000 0.963 113 Q CA 0.668 56.554 55.803 0.139 0.000 0.866 113 Q CB 0.067 28.901 28.738 0.160 0.000 0.931 113 Q HN 0.334 nan 8.270 nan 0.000 0.452 114 L N 0.036 121.275 121.223 0.027 0.000 2.072 114 L HA -0.112 2.153 4.340 -3.458 0.000 0.205 114 L C 2.033 178.820 176.870 -0.140 0.000 1.079 114 L CA 1.516 56.319 54.840 -0.063 0.000 0.752 114 L CB -0.218 41.796 42.059 -0.076 0.000 0.906 114 L HN 0.167 nan 8.230 nan 0.000 0.436 115 M N -0.332 119.145 119.600 -0.204 0.000 2.117 115 M HA -0.124 2.282 4.480 -3.458 0.000 0.262 115 M C 2.471 178.737 176.300 -0.056 0.000 1.065 115 M CA 1.751 56.950 55.300 -0.167 0.000 1.114 115 M CB -1.736 30.789 32.600 -0.124 0.000 1.361 115 M HN 0.437 nan 8.290 nan 0.000 0.408 116 A N 0.407 123.241 122.820 0.024 0.000 1.892 116 A HA -0.117 2.128 4.320 -3.458 0.000 0.218 116 A C 2.444 179.994 177.584 -0.058 0.000 1.188 116 A CA 2.314 54.389 52.037 0.064 0.000 0.631 116 A CB -1.582 17.524 19.000 0.176 0.000 0.822 116 A HN 0.525 nan 8.150 nan 0.000 0.447 117 G N -0.896 107.876 108.800 -0.047 0.000 2.446 117 G HA2 -0.124 1.761 3.960 -3.458 0.000 0.217 117 G HA3 -0.124 1.761 3.960 -3.458 0.000 0.217 117 G C 1.501 176.348 174.900 -0.088 0.000 1.168 117 G CA 1.373 46.414 45.100 -0.098 0.000 0.771 117 G HN 0.373 nan 8.290 nan 0.000 0.551 118 V N 0.218 120.049 119.914 -0.138 0.000 2.488 118 V HA -0.099 1.946 4.120 -3.458 0.000 0.246 118 V C 2.972 178.878 176.094 -0.314 0.000 1.046 118 V CA 1.049 63.181 62.300 -0.280 0.000 1.053 118 V CB -0.060 31.551 31.823 -0.353 0.000 0.679 118 V HN 0.229 nan 8.190 nan 0.000 0.458 119 V N -0.378 119.446 119.914 -0.151 0.000 2.255 119 V HA -0.339 1.706 4.120 -3.458 0.000 0.247 119 V C 2.242 178.348 176.094 0.020 0.000 1.051 119 V CA 2.769 65.049 62.300 -0.033 0.000 1.018 119 V CB -0.772 31.060 31.823 0.015 0.000 0.641 119 V HN 0.679 nan 8.190 nan 0.000 0.445 120 Y N 0.494 120.699 120.300 -0.159 0.000 2.053 120 Y HA -0.278 2.195 4.550 -3.460 0.000 0.277 120 Y C 2.262 178.143 175.900 -0.033 0.000 1.159 120 Y CA 1.937 59.938 58.100 -0.165 0.000 1.125 120 Y CB -0.526 37.620 38.460 -0.523 0.000 0.969 120 Y HN 0.137 nan 8.280 nan 0.000 0.492 121 L N -0.526 120.637 121.223 -0.100 0.000 1.990 121 L HA -0.359 1.906 4.340 -3.458 0.000 0.213 121 L C 2.575 179.532 176.870 0.145 0.000 1.072 121 L CA 2.169 56.998 54.840 -0.018 0.000 0.755 121 L CB -1.048 41.135 42.059 0.206 0.000 0.889 121 L HN 0.428 nan 8.230 nan 0.000 0.432 122 H N -1.031 118.112 119.070 0.122 0.000 2.387 122 H HA -0.131 2.350 4.556 -3.458 0.000 0.299 122 H C 2.254 177.668 175.328 0.144 0.000 1.099 122 H CA 0.550 56.782 56.048 0.307 0.000 1.315 122 H CB -0.131 29.778 29.762 0.245 0.000 1.380 122 H HN 0.452 nan 8.280 nan 0.000 0.513 123 G N 1.431 110.302 108.800 0.118 0.000 2.448 123 G HA2 -0.180 1.705 3.960 -3.458 0.000 0.219 123 G HA3 -0.180 1.705 3.960 -3.458 0.000 0.219 123 G C 1.425 176.259 174.900 -0.110 0.000 1.127 123 G CA 0.870 45.970 45.100 0.001 0.000 0.766 123 G HN 0.553 nan 8.290 nan 0.000 0.552 124 I N -2.900 117.548 120.570 -0.203 0.000 3.874 124 I HA 0.562 2.657 4.170 -3.458 0.000 0.331 124 I C 1.193 177.184 176.117 -0.210 0.000 1.489 124 I CA 0.050 61.218 61.300 -0.220 0.000 1.187 124 I CB -0.028 37.798 38.000 -0.290 0.000 1.150 124 I HN 0.094 nan 8.210 nan 0.000 0.412 125 G N 2.120 110.743 108.800 -0.295 0.000 2.198 125 G HA2 -0.204 1.681 3.960 -3.458 0.000 0.260 125 G HA3 -0.204 1.681 3.960 -3.458 0.000 0.260 125 G C -0.073 174.583 174.900 -0.406 0.000 1.025 125 G CA 0.232 44.894 45.100 -0.730 0.000 0.769 125 G HN 0.440 nan 8.290 nan 0.000 0.507 126 I N 0.597 121.233 120.570 0.109 0.000 2.404 126 I HA 0.523 2.618 4.170 -3.458 0.000 0.293 126 I C 0.414 176.880 176.117 0.583 0.000 0.992 126 I CA -0.566 60.921 61.300 0.311 0.000 1.149 126 I CB 1.498 39.589 38.000 0.151 0.000 1.315 126 I HN 0.087 nan 8.210 nan 0.000 0.446 127 T N 4.563 119.416 114.554 0.498 0.000 2.779 127 T HA 0.232 2.508 4.350 -3.458 0.000 0.280 127 T C 1.119 176.003 174.700 0.306 0.000 0.987 127 T CA -0.272 62.036 62.100 0.346 0.000 0.966 127 T CB 0.589 69.512 68.868 0.092 0.000 0.933 127 T HN 0.630 nan 8.240 nan 0.000 0.442 128 H N 4.910 124.101 119.070 0.202 0.000 2.326 128 H HA -0.006 2.474 4.556 -3.460 0.000 0.301 128 H C 1.274 176.614 175.328 0.020 0.000 1.081 128 H CA 2.031 58.120 56.048 0.069 0.000 1.334 128 H CB 0.158 29.894 29.762 -0.043 0.000 1.385 128 H HN 0.836 nan 8.280 nan 0.000 0.504 129 R N -0.893 119.624 120.500 0.029 0.000 3.653 129 R HA -0.160 2.106 4.340 -3.458 0.000 0.485 129 R C -0.321 175.935 176.300 -0.073 0.000 0.840 129 R CA 1.218 57.304 56.100 -0.024 0.000 1.409 129 R CB -1.512 28.759 30.300 -0.048 0.000 2.089 129 R HN 0.354 nan 8.270 nan 0.000 0.482 130 D N 0.461 120.762 120.400 -0.165 0.000 2.837 130 D HA 0.288 2.853 4.640 -3.458 0.000 0.340 130 D C -0.232 176.167 176.300 0.165 0.000 1.451 130 D CA -0.259 53.694 54.000 -0.080 0.000 0.798 130 D CB 0.279 40.940 40.800 -0.232 0.000 1.169 130 D HN 0.157 nan 8.370 nan 0.000 0.449 131 I N 2.098 122.845 120.570 0.296 0.000 2.668 131 I HA 0.015 2.110 4.170 -3.458 0.000 0.285 131 I C 0.659 176.675 176.117 -0.168 0.000 1.168 131 I CA 0.835 62.163 61.300 0.047 0.000 1.424 131 I CB 0.189 38.202 38.000 0.023 0.000 1.377 131 I HN 0.055 nan 8.210 nan 0.000 0.560 132 K N 5.270 125.495 120.400 -0.290 0.000 2.615 132 K HA 0.439 2.685 4.320 -3.458 0.000 0.291 132 K C -2.880 173.547 176.600 -0.289 0.000 1.017 132 K CA -1.427 54.519 56.287 -0.569 0.000 0.882 132 K CB 1.092 33.002 32.500 -0.983 0.000 1.522 132 K HN -0.090 nan 8.250 nan 0.000 0.412 133 P HA -0.133 nan 4.420 nan 0.000 0.217 133 P C 0.331 177.608 177.300 -0.039 0.000 1.150 133 P CA 1.400 64.488 63.100 -0.020 0.000 0.832 133 P CB 0.116 31.933 31.700 0.196 0.000 0.787 134 E N -0.964 119.163 120.200 -0.123 0.000 2.267 134 E HA -0.139 2.137 4.350 -3.458 0.000 0.197 134 E C 0.955 177.469 176.600 -0.145 0.000 0.998 134 E CA 0.922 57.210 56.400 -0.187 0.000 0.830 134 E CB -0.709 28.813 29.700 -0.297 0.000 0.751 134 E HN 0.241 nan 8.360 nan 0.000 0.491 135 N N -0.261 118.347 118.700 -0.153 0.000 2.234 135 N HA 0.160 2.825 4.740 -3.458 0.000 0.227 135 N C -0.872 174.533 175.510 -0.176 0.000 1.151 135 N CA 0.070 53.032 53.050 -0.145 0.000 0.865 135 N CB 0.683 39.101 38.487 -0.115 0.000 1.066 135 N HN 0.087 nan 8.380 nan 0.000 0.515 136 L N 1.497 122.627 121.223 -0.155 0.000 2.318 136 L HA 0.475 2.741 4.340 -3.458 0.000 0.277 136 L C -0.503 176.279 176.870 -0.147 0.000 1.008 136 L CA -0.397 54.347 54.840 -0.160 0.000 0.846 136 L CB 1.481 43.438 42.059 -0.170 0.000 1.220 136 L HN -0.225 nan 8.230 nan 0.000 0.423 137 L N 4.429 125.580 121.223 -0.120 0.000 2.325 137 L HA 0.565 2.831 4.340 -3.458 0.000 0.279 137 L C -0.383 176.424 176.870 -0.105 0.000 1.054 137 L CA -0.637 54.138 54.840 -0.108 0.000 0.804 137 L CB 1.704 43.710 42.059 -0.088 0.000 1.200 137 L HN 0.448 nan 8.230 nan 0.000 0.436 138 L N 2.137 123.295 121.223 -0.107 0.000 2.307 138 L HA 0.365 2.630 4.340 -3.458 0.000 0.284 138 L C -0.155 176.680 176.870 -0.058 0.000 1.023 138 L CA -0.868 53.935 54.840 -0.062 0.000 0.810 138 L CB 1.611 43.640 42.059 -0.050 0.000 1.231 138 L HN 0.626 nan 8.230 nan 0.000 0.423 139 D N 1.690 122.077 120.400 -0.021 0.000 2.478 139 D HA 0.020 2.585 4.640 -3.458 0.000 0.274 139 D C 1.006 177.305 176.300 -0.001 0.000 1.234 139 D CA -0.414 53.568 54.000 -0.030 0.000 1.069 139 D CB 0.496 41.295 40.800 -0.001 0.000 1.113 139 D HN 0.580 nan 8.370 nan 0.000 0.571 140 E N 0.340 120.547 120.200 0.012 0.000 2.110 140 E HA -0.246 2.029 4.350 -3.458 0.000 0.193 140 E C 1.639 178.262 176.600 0.038 0.000 0.988 140 E CA 1.050 57.469 56.400 0.032 0.000 0.804 140 E CB -0.432 29.297 29.700 0.049 0.000 0.745 140 E HN 0.503 nan 8.360 nan 0.000 0.458 141 R N 0.292 120.815 120.500 0.039 0.000 2.310 141 R HA 0.019 2.284 4.340 -3.458 0.000 0.202 141 R C -0.116 176.218 176.300 0.056 0.000 0.933 141 R CA 0.575 56.699 56.100 0.039 0.000 1.054 141 R CB 0.237 30.555 30.300 0.031 0.000 0.985 141 R HN 0.035 nan 8.270 nan 0.000 0.489 142 D N -0.944 119.502 120.400 0.076 0.000 2.981 142 D HA -0.139 2.426 4.640 -3.458 0.000 0.203 142 D C -0.984 175.440 176.300 0.207 0.000 1.049 142 D CA 0.709 54.796 54.000 0.145 0.000 1.003 142 D CB -1.108 39.788 40.800 0.161 0.000 1.085 142 D HN 0.161 nan 8.370 nan 0.000 0.432 143 N N 0.871 119.646 118.700 0.125 0.000 2.458 143 N HA 0.182 2.847 4.740 -3.458 0.000 0.258 143 N C 0.384 175.967 175.510 0.121 0.000 1.219 143 N CA -0.104 53.023 53.050 0.128 0.000 0.902 143 N CB 0.576 39.103 38.487 0.068 0.000 1.076 143 N HN 0.421 nan 8.380 nan 0.000 0.455 144 L N 1.942 123.256 121.223 0.152 0.000 2.397 144 L HA 0.238 2.503 4.340 -3.458 0.000 0.271 144 L C -0.371 176.522 176.870 0.038 0.000 1.148 144 L CA -0.165 54.713 54.840 0.064 0.000 0.825 144 L CB 0.331 42.441 42.059 0.084 0.000 1.117 144 L HN 0.321 nan 8.230 nan 0.000 0.456 145 K N 6.753 127.151 120.400 -0.003 0.000 2.482 145 K HA 0.437 2.682 4.320 -3.458 0.000 0.251 145 K C -0.998 175.592 176.600 -0.017 0.000 0.936 145 K CA -0.556 55.741 56.287 0.017 0.000 0.791 145 K CB 2.256 34.768 32.500 0.021 0.000 1.213 145 K HN 0.579 nan 8.250 nan 0.000 0.428 146 I N 1.603 122.176 120.570 0.005 0.000 2.496 146 I HA 0.047 2.142 4.170 -3.458 0.000 0.285 146 I C 0.696 176.778 176.117 -0.059 0.000 1.080 146 I CA 0.139 61.379 61.300 -0.100 0.000 1.404 146 I CB 1.080 39.007 38.000 -0.121 0.000 1.403 146 I HN 0.519 nan 8.210 nan 0.000 0.539 147 S N 4.966 120.546 115.700 -0.200 0.000 2.536 147 S HA 0.448 2.843 4.470 -3.458 0.000 0.298 147 S C -0.839 173.648 174.600 -0.189 0.000 1.083 147 S CA -0.425 57.713 58.200 -0.103 0.000 0.995 147 S CB 1.201 64.366 63.200 -0.058 0.000 1.058 147 S HN 0.754 nan 8.310 nan 0.000 0.488 148 D N 1.435 121.777 120.400 -0.097 0.000 4.669 148 D HA -0.160 2.405 4.640 -3.458 0.000 0.240 148 D C -0.869 175.256 176.300 -0.292 0.000 1.111 148 D CA 0.474 54.420 54.000 -0.090 0.000 1.179 148 D CB -1.247 39.512 40.800 -0.069 0.000 0.750 148 D HN 0.497 nan 8.370 nan 0.000 0.360 149 F N 1.134 121.101 119.950 0.027 0.000 2.684 149 F HA 0.366 2.816 4.527 -3.461 0.000 0.298 149 F C 2.175 177.934 175.800 -0.067 0.000 1.120 149 F CA 0.137 58.133 58.000 -0.006 0.000 1.332 149 F CB 0.757 39.760 39.000 0.004 0.000 0.986 149 F HN 0.397 nan 8.300 nan 0.000 0.524 150 G N 0.211 109.013 108.800 0.003 0.000 2.432 150 G HA2 -0.161 1.724 3.960 -3.458 0.000 0.219 150 G HA3 -0.161 1.724 3.960 -3.458 0.000 0.219 150 G C 1.475 176.339 174.900 -0.061 0.000 1.135 150 G CA 0.656 45.738 45.100 -0.030 0.000 0.767 150 G HN 0.392 nan 8.290 nan 0.000 0.550 151 L N 0.397 121.544 121.223 -0.128 0.000 2.585 151 L HA 0.374 2.639 4.340 -3.458 0.000 0.226 151 L C 1.723 178.536 176.870 -0.096 0.000 1.113 151 L CA -0.381 54.381 54.840 -0.130 0.000 0.876 151 L CB 0.008 41.954 42.059 -0.188 0.000 1.072 151 L HN 0.201 nan 8.230 nan 0.000 0.468 152 A N 0.022 122.812 122.820 -0.050 0.000 2.406 152 A HA 0.426 2.671 4.320 -3.458 0.000 0.243 152 A C 0.204 177.836 177.584 0.080 0.000 1.082 152 A CA 0.521 52.601 52.037 0.071 0.000 0.786 152 A CB 0.551 19.737 19.000 0.309 0.000 1.029 152 A HN 0.116 nan 8.150 nan 0.000 0.495 153 T N -0.147 114.475 114.554 0.115 0.000 2.853 153 T HA 0.436 2.712 4.350 -3.458 0.000 0.311 153 T C -0.868 173.917 174.700 0.142 0.000 1.307 153 T CA -0.430 61.724 62.100 0.089 0.000 1.019 153 T CB 1.034 69.934 68.868 0.052 0.000 1.264 153 T HN 0.680 nan 8.240 nan 0.000 0.497 154 V N 4.666 124.625 119.914 0.075 0.000 2.637 154 V HA 0.275 2.320 4.120 -3.458 0.000 0.296 154 V C 0.714 176.876 176.094 0.114 0.000 1.046 154 V CA 0.570 62.901 62.300 0.052 0.000 1.066 154 V CB 0.355 32.161 31.823 -0.028 0.000 0.968 154 V HN 0.859 nan 8.190 nan 0.000 0.483 155 F N 2.607 122.566 119.950 0.014 0.000 2.817 155 F HA 0.543 2.995 4.527 -3.459 0.000 0.333 155 F C 0.457 176.267 175.800 0.017 0.000 1.085 155 F CA -0.549 57.450 58.000 -0.002 0.000 1.170 155 F CB 0.297 39.287 39.000 -0.017 0.000 1.066 155 F HN 0.318 nan 8.300 nan 0.000 0.564 156 R N 0.814 120.957 120.500 -0.595 0.000 2.564 156 R HA 0.444 2.709 4.340 -3.458 0.000 0.284 156 R C -2.510 173.707 176.300 -0.139 0.000 1.031 156 R CA -0.624 55.251 56.100 -0.375 0.000 0.904 156 R CB 2.056 32.020 30.300 -0.560 0.000 1.199 156 R HN 0.259 nan 8.270 nan 0.000 0.443 157 Y N 3.876 124.071 120.300 -0.175 0.000 2.441 157 Y HA 0.206 2.681 4.550 -3.459 0.000 0.334 157 Y C -0.592 175.255 175.900 -0.087 0.000 1.061 157 Y CA -0.745 57.279 58.100 -0.126 0.000 1.032 157 Y CB 1.588 39.989 38.460 -0.099 0.000 1.266 157 Y HN 0.823 nan 8.280 nan 0.000 0.441 158 N N 5.063 123.464 118.700 -0.498 0.000 2.716 158 N HA -0.302 2.363 4.740 -3.458 0.000 0.250 158 N C -0.288 175.140 175.510 -0.137 0.000 1.033 158 N CA 1.502 54.380 53.050 -0.286 0.000 0.727 158 N CB -0.983 37.403 38.487 -0.168 0.000 0.950 158 N HN 0.893 nan 8.380 nan 0.000 0.541 159 N N -2.359 116.258 118.700 -0.139 0.000 2.713 159 N HA -0.262 2.404 4.740 -3.458 0.000 0.251 159 N C -0.092 175.393 175.510 -0.042 0.000 1.117 159 N CA 1.075 54.075 53.050 -0.084 0.000 0.770 159 N CB -0.361 38.087 38.487 -0.065 0.000 1.137 159 N HN 0.442 nan 8.380 nan 0.000 0.566 160 R N 2.052 122.536 120.500 -0.028 0.000 2.255 160 R HA 0.279 2.544 4.340 -3.458 0.000 0.326 160 R C -0.218 176.092 176.300 0.018 0.000 0.986 160 R CA -0.315 55.789 56.100 0.008 0.000 0.847 160 R CB 0.679 30.994 30.300 0.025 0.000 1.111 160 R HN 0.151 nan 8.270 nan 0.000 0.452 161 E N 3.474 123.701 120.200 0.045 0.000 2.354 161 E HA 0.180 2.455 4.350 -3.458 0.000 0.269 161 E C -0.649 175.994 176.600 0.072 0.000 1.036 161 E CA -0.345 56.111 56.400 0.093 0.000 0.876 161 E CB 0.642 30.448 29.700 0.177 0.000 1.009 161 E HN 0.438 nan 8.360 nan 0.000 0.416 162 R N 4.047 124.596 120.500 0.082 0.000 2.437 162 R HA 0.381 2.646 4.340 -3.458 0.000 0.310 162 R C -0.379 175.912 176.300 -0.015 0.000 0.955 162 R CA -0.765 55.346 56.100 0.018 0.000 0.851 162 R CB 1.224 31.527 30.300 0.006 0.000 1.161 162 R HN 0.447 nan 8.270 nan 0.000 0.446 163 L N 3.973 125.124 121.223 -0.120 0.000 2.452 163 L HA 0.264 2.529 4.340 -3.458 0.000 0.267 163 L C -0.001 176.690 176.870 -0.298 0.000 1.188 163 L CA -0.336 54.353 54.840 -0.252 0.000 0.821 163 L CB 0.432 42.288 42.059 -0.338 0.000 1.102 163 L HN 0.422 nan 8.230 nan 0.000 0.470 164 L N 2.394 123.323 121.223 -0.490 0.000 2.275 164 L HA 0.231 2.496 4.340 -3.458 0.000 0.288 164 L C 0.637 176.925 176.870 -0.970 0.000 1.046 164 L CA -0.464 54.033 54.840 -0.572 0.000 0.805 164 L CB 1.149 42.971 42.059 -0.394 0.000 1.193 164 L HN 0.635 nan 8.230 nan 0.000 0.426 165 N N 1.304 119.712 118.700 -0.486 0.000 2.432 165 N HA -0.013 2.652 4.740 -3.458 0.000 0.174 165 N C 0.184 175.633 175.510 -0.102 0.000 1.037 165 N CA 0.093 52.942 53.050 -0.335 0.000 0.892 165 N CB 0.194 38.570 38.487 -0.184 0.000 1.049 165 N HN 0.381 nan 8.380 nan 0.000 0.442 166 K N 0.170 120.541 120.400 -0.049 0.000 2.295 166 K HA 0.199 2.444 4.320 -3.458 0.000 0.270 166 K C -0.241 176.461 176.600 0.170 0.000 1.011 166 K CA 0.114 56.428 56.287 0.046 0.000 0.953 166 K CB 0.781 33.289 32.500 0.013 0.000 0.956 166 K HN 0.131 nan 8.250 nan 0.000 0.477 167 M N 2.535 122.203 119.600 0.113 0.000 2.129 167 M HA 0.268 2.673 4.480 -3.458 0.000 0.348 167 M C -1.041 175.283 176.300 0.039 0.000 1.116 167 M CA -0.490 54.865 55.300 0.091 0.000 1.022 167 M CB 0.996 33.619 32.600 0.038 0.000 1.599 167 M HN 0.618 nan 8.290 nan 0.000 0.449 168 C N 1.955 121.271 119.300 0.028 0.000 3.090 168 C HA 0.972 3.358 4.460 -3.458 0.000 0.305 168 C C 0.456 175.435 174.990 -0.019 0.000 1.292 168 C CA -0.078 58.939 59.018 -0.002 0.000 1.482 168 C CB 1.595 29.334 27.740 -0.002 0.000 1.897 168 C HN 1.101 nan 8.230 nan 0.000 0.469 169 G N 1.665 110.447 108.800 -0.030 0.000 2.342 169 G HA2 0.235 2.120 3.960 -3.458 0.000 0.220 169 G HA3 0.235 2.120 3.960 -3.458 0.000 0.220 169 G C -0.933 173.970 174.900 0.005 0.000 1.243 169 G CA -0.108 44.982 45.100 -0.017 0.000 1.083 169 G HN 0.854 nan 8.290 nan 0.000 0.500 170 T N 0.764 115.354 114.554 0.060 0.000 2.876 170 T HA 0.577 2.852 4.350 -3.458 0.000 0.289 170 T C 1.673 176.459 174.700 0.143 0.000 1.014 170 T CA -0.340 61.824 62.100 0.107 0.000 0.986 170 T CB 1.840 70.811 68.868 0.171 0.000 1.021 170 T HN 0.581 nan 8.240 nan 0.000 0.458 171 L N 2.278 123.556 121.223 0.093 0.000 2.046 171 L HA -0.036 2.230 4.340 -3.458 0.000 0.208 171 L C -0.705 176.217 176.870 0.088 0.000 1.077 171 L CA 1.489 56.365 54.840 0.060 0.000 0.747 171 L CB -1.176 40.902 42.059 0.032 0.000 0.896 171 L HN 0.472 nan 8.230 nan 0.000 0.432 172 P HA -0.168 nan 4.420 nan 0.000 0.217 172 P C 0.913 178.123 177.300 -0.150 0.000 1.150 172 P CA 1.514 64.543 63.100 -0.117 0.000 0.832 172 P CB -0.025 31.432 31.700 -0.404 0.000 0.787 173 Y N -1.267 119.113 120.300 0.133 0.000 2.523 173 Y HA 0.057 2.534 4.550 -3.455 0.000 0.279 173 Y C 1.244 177.297 175.900 0.255 0.000 1.139 173 Y CA -0.477 57.739 58.100 0.192 0.000 1.296 173 Y CB -0.819 37.708 38.460 0.111 0.000 1.045 173 Y HN -0.218 nan 8.280 nan 0.000 0.538 174 V N -0.303 119.745 119.914 0.223 0.000 2.715 174 V HA 0.612 2.657 4.120 -3.458 0.000 0.299 174 V C 0.542 176.421 176.094 -0.359 0.000 1.054 174 V CA -1.601 60.690 62.300 -0.015 0.000 1.077 174 V CB 0.439 32.203 31.823 -0.099 0.000 0.972 174 V HN 0.175 nan 8.190 nan 0.000 0.484 175 A N 6.036 128.470 122.820 -0.643 0.000 2.425 175 A HA 0.533 2.779 4.320 -3.458 0.000 0.249 175 A C -0.631 176.385 177.584 -0.947 0.000 1.084 175 A CA -1.038 50.224 52.037 -1.291 0.000 0.781 175 A CB -0.005 18.545 19.000 -0.750 0.000 1.019 175 A HN 0.848 nan 8.150 nan 0.000 0.490 176 P HA -0.216 nan 4.420 nan 0.000 0.218 176 P C 0.999 178.045 177.300 -0.423 0.000 1.148 176 P CA 1.547 64.256 63.100 -0.651 0.000 0.822 176 P CB 0.085 31.456 31.700 -0.549 0.000 0.784 177 E N 0.590 120.545 120.200 -0.409 0.000 2.268 177 E HA -0.147 2.129 4.350 -3.458 0.000 0.195 177 E C 2.137 178.500 176.600 -0.395 0.000 0.995 177 E CA 0.586 56.817 56.400 -0.281 0.000 0.836 177 E CB -1.299 28.299 29.700 -0.171 0.000 0.763 177 E HN 0.297 nan 8.360 nan 0.000 0.491 178 L N 0.408 121.255 121.223 -0.627 0.000 2.217 178 L HA -0.028 2.238 4.340 -3.458 0.000 0.211 178 L C 2.342 178.999 176.870 -0.355 0.000 1.107 178 L CA 0.714 55.078 54.840 -0.793 0.000 0.783 178 L CB -0.025 41.560 42.059 -0.790 0.000 0.919 178 L HN 0.061 nan 8.230 nan 0.000 0.442 179 L N -0.884 120.168 121.223 -0.285 0.000 2.341 179 L HA -0.052 2.214 4.340 -3.458 0.000 0.214 179 L C 2.102 178.907 176.870 -0.108 0.000 1.115 179 L CA 0.810 55.547 54.840 -0.171 0.000 0.820 179 L CB -0.189 41.762 42.059 -0.181 0.000 0.944 179 L HN 0.195 nan 8.230 nan 0.000 0.452 180 K N -0.728 119.606 120.400 -0.111 0.000 2.370 180 K HA 0.195 2.441 4.320 -3.458 0.000 0.194 180 K C 0.434 177.028 176.600 -0.010 0.000 1.070 180 K CA -0.037 56.216 56.287 -0.056 0.000 0.998 180 K CB 0.761 33.223 32.500 -0.062 0.000 0.911 180 K HN 0.128 nan 8.250 nan 0.000 0.533 181 R N 0.593 121.107 120.500 0.024 0.000 2.668 181 R HA 0.306 2.572 4.340 -3.458 0.000 0.279 181 R C 0.717 177.108 176.300 0.151 0.000 0.976 181 R CA -0.456 55.702 56.100 0.098 0.000 0.978 181 R CB 1.469 31.861 30.300 0.153 0.000 1.133 181 R HN -0.047 nan 8.270 nan 0.000 0.484 182 R N 0.869 121.418 120.500 0.082 0.000 2.193 182 R HA 0.006 2.271 4.340 -3.458 0.000 0.213 182 R C -0.376 175.917 176.300 -0.012 0.000 1.055 182 R CA 1.250 57.374 56.100 0.040 0.000 0.995 182 R CB 0.504 30.803 30.300 -0.000 0.000 0.893 182 R HN 0.593 nan 8.270 nan 0.000 0.459 183 E N -1.018 119.176 120.200 -0.009 0.000 2.375 183 E HA 0.271 2.546 4.350 -3.458 0.000 0.280 183 E C -1.709 174.820 176.600 -0.119 0.000 0.972 183 E CA -0.670 55.582 56.400 -0.246 0.000 0.782 183 E CB 1.916 31.480 29.700 -0.228 0.000 1.229 183 E HN 0.036 nan 8.360 nan 0.000 0.439 184 F N -1.778 118.098 119.950 -0.122 0.000 2.678 184 F HA 0.449 2.900 4.527 -3.459 0.000 0.308 184 F C -0.470 175.236 175.800 -0.156 0.000 1.118 184 F CA -1.184 56.746 58.000 -0.117 0.000 0.959 184 F CB 0.755 39.716 39.000 -0.064 0.000 1.305 184 F HN 0.286 nan 8.300 nan 0.000 0.443 185 H N 1.095 120.256 119.070 0.151 0.000 2.707 185 H HA 0.398 2.879 4.556 -3.458 0.000 0.359 185 H C 0.691 176.049 175.328 0.050 0.000 1.113 185 H CA 0.585 56.663 56.048 0.052 0.000 1.422 185 H CB 1.879 31.656 29.762 0.024 0.000 1.443 185 H HN 0.951 nan 8.280 nan 0.000 0.591 186 A N 3.468 126.275 122.820 -0.022 0.000 1.872 186 A HA -0.133 2.112 4.320 -3.458 0.000 0.214 186 A C 2.177 179.560 177.584 -0.335 0.000 1.187 186 A CA 1.269 53.174 52.037 -0.219 0.000 0.614 186 A CB -0.276 18.399 19.000 -0.541 0.000 0.826 186 A HN 0.811 nan 8.150 nan 0.000 0.442 187 E N -0.369 119.515 120.200 -0.526 0.000 2.038 187 E HA -0.160 2.115 4.350 -3.458 0.000 0.195 187 E C -0.707 175.887 176.600 -0.009 0.000 1.000 187 E CA 1.714 57.858 56.400 -0.426 0.000 0.803 187 E CB -0.837 28.633 29.700 -0.384 0.000 0.750 187 E HN 0.471 nan 8.360 nan 0.000 0.448 188 P HA -0.090 nan 4.420 nan 0.000 0.226 188 P C 1.101 178.506 177.300 0.175 0.000 1.153 188 P CA 0.773 63.952 63.100 0.131 0.000 0.777 188 P CB 0.173 31.945 31.700 0.122 0.000 0.794 189 V N 0.062 120.042 119.914 0.109 0.000 2.407 189 V HA -0.175 1.870 4.120 -3.458 0.000 0.245 189 V C 1.961 178.168 176.094 0.189 0.000 1.041 189 V CA 1.947 64.301 62.300 0.091 0.000 1.040 189 V CB -1.099 30.722 31.823 -0.004 0.000 0.671 189 V HN 0.061 nan 8.190 nan 0.000 0.455 190 D N 0.179 120.691 120.400 0.186 0.000 2.144 190 D HA -0.127 2.438 4.640 -3.458 0.000 0.199 190 D C 2.171 178.614 176.300 0.239 0.000 0.984 190 D CA 1.100 55.240 54.000 0.234 0.000 0.834 190 D CB -0.265 40.733 40.800 0.330 0.000 0.955 190 D HN 0.259 nan 8.370 nan 0.000 0.465 191 V N 0.750 120.817 119.914 0.254 0.000 2.295 191 V HA -0.205 1.840 4.120 -3.458 0.000 0.246 191 V C 2.158 178.419 176.094 0.279 0.000 1.049 191 V CA 1.369 63.810 62.300 0.236 0.000 1.024 191 V CB -0.440 31.514 31.823 0.218 0.000 0.648 191 V HN 0.411 nan 8.190 nan 0.000 0.447 192 W N 1.639 123.019 121.300 0.133 0.000 2.335 192 W HA -0.255 2.330 4.660 -3.459 0.000 0.311 192 W C 2.795 179.403 176.519 0.149 0.000 1.213 192 W CA 2.676 60.103 57.345 0.137 0.000 1.274 192 W CB -0.729 28.798 29.460 0.111 0.000 1.148 192 W HN 0.508 nan 8.180 nan 0.000 0.498 193 S N -0.020 115.976 115.700 0.494 0.000 2.419 193 S HA -0.214 2.182 4.470 -3.458 0.000 0.233 193 S C 1.997 176.752 174.600 0.258 0.000 1.016 193 S CA 1.523 59.963 58.200 0.400 0.000 0.974 193 S CB -1.288 62.115 63.200 0.338 0.000 0.786 193 S HN 0.268 nan 8.310 nan 0.000 0.492 194 C N 1.776 121.209 119.300 0.221 0.000 2.440 194 C HA 0.157 2.543 4.460 -3.458 0.000 0.278 194 C C 3.052 178.200 174.990 0.264 0.000 1.295 194 C CA 0.370 59.534 59.018 0.245 0.000 1.738 194 C CB -1.833 26.050 27.740 0.239 0.000 1.987 194 C HN 0.777 nan 8.230 nan 0.000 0.492 195 G N 0.938 109.807 108.800 0.114 0.000 2.402 195 G HA2 -0.123 1.762 3.960 -3.458 0.000 0.216 195 G HA3 -0.123 1.762 3.960 -3.458 0.000 0.216 195 G C 1.378 176.165 174.900 -0.188 0.000 1.162 195 G CA 0.667 45.718 45.100 -0.081 0.000 0.777 195 G HN 0.379 nan 8.290 nan 0.000 0.539 196 I N 1.116 121.571 120.570 -0.191 0.000 2.264 196 I HA -0.131 1.965 4.170 -3.458 0.000 0.248 196 I C 2.904 178.986 176.117 -0.058 0.000 1.111 196 I CA 0.750 61.925 61.300 -0.208 0.000 1.382 196 I CB -1.241 36.673 38.000 -0.144 0.000 1.060 196 I HN 0.037 nan 8.210 nan 0.000 0.418 197 V N 0.707 120.686 119.914 0.109 0.000 2.358 197 V HA -0.229 1.817 4.120 -3.458 0.000 0.246 197 V C 2.519 178.638 176.094 0.042 0.000 1.047 197 V CA 1.226 63.605 62.300 0.132 0.000 1.035 197 V CB -0.597 31.320 31.823 0.157 0.000 0.658 197 V HN 0.309 nan 8.190 nan 0.000 0.452 198 L N 0.052 121.278 121.223 0.004 0.000 2.083 198 L HA -0.144 2.121 4.340 -3.458 0.000 0.209 198 L C 2.411 179.155 176.870 -0.210 0.000 1.083 198 L CA 2.385 57.142 54.840 -0.137 0.000 0.752 198 L CB -1.025 40.796 42.059 -0.395 0.000 0.899 198 L HN 0.334 nan 8.230 nan 0.000 0.433 199 T N -0.194 114.215 114.554 -0.242 0.000 2.746 199 T HA -0.140 2.135 4.350 -3.458 0.000 0.267 199 T C 1.898 176.421 174.700 -0.295 0.000 1.039 199 T CA 1.340 63.251 62.100 -0.315 0.000 1.142 199 T CB -0.480 68.124 68.868 -0.440 0.000 0.866 199 T HN 0.529 nan 8.240 nan 0.000 0.444 200 A N 1.311 123.998 122.820 -0.223 0.000 1.930 200 A HA 0.004 2.249 4.320 -3.458 0.000 0.217 200 A C 2.323 179.827 177.584 -0.133 0.000 1.175 200 A CA 1.287 53.219 52.037 -0.175 0.000 0.627 200 A CB -0.612 18.345 19.000 -0.072 0.000 0.815 200 A HN 0.442 nan 8.150 nan 0.000 0.443 201 M N -0.928 118.621 119.600 -0.086 0.000 2.229 201 M HA -0.012 2.393 4.480 -3.458 0.000 0.264 201 M C 1.511 177.774 176.300 -0.063 0.000 1.063 201 M CA 1.212 56.491 55.300 -0.036 0.000 1.114 201 M CB -0.269 32.361 32.600 0.049 0.000 1.387 201 M HN 0.346 nan 8.290 nan 0.000 0.420 202 L N -1.513 119.637 121.223 -0.121 0.000 2.616 202 L HA 0.197 2.462 4.340 -3.458 0.000 0.229 202 L C 1.857 178.637 176.870 -0.151 0.000 1.110 202 L CA -0.051 54.712 54.840 -0.129 0.000 0.884 202 L CB -0.072 41.878 42.059 -0.181 0.000 1.115 202 L HN 0.168 nan 8.230 nan 0.000 0.481 203 A N -1.065 121.641 122.820 -0.191 0.000 2.427 203 A HA 0.470 2.716 4.320 -3.458 0.000 0.225 203 A C 1.554 179.019 177.584 -0.199 0.000 1.257 203 A CA 0.558 52.466 52.037 -0.216 0.000 0.985 203 A CB 0.380 19.188 19.000 -0.321 0.000 1.136 203 A HN 0.299 nan 8.150 nan 0.000 0.538 204 G N 0.545 109.234 108.800 -0.185 0.000 2.179 204 G HA2 -0.226 1.659 3.960 -3.458 0.000 0.257 204 G HA3 -0.226 1.659 3.960 -3.458 0.000 0.257 204 G C -0.161 174.624 174.900 -0.192 0.000 1.010 204 G CA 1.012 46.007 45.100 -0.175 0.000 0.736 204 G HN 1.363 nan 8.290 nan 0.000 0.513 205 E N -1.252 118.806 120.200 -0.236 0.000 2.390 205 E HA 0.676 2.951 4.350 -3.458 0.000 0.280 205 E C -0.542 175.855 176.600 -0.338 0.000 0.992 205 E CA -1.402 54.848 56.400 -0.249 0.000 0.790 205 E CB 1.001 30.553 29.700 -0.246 0.000 1.248 205 E HN 0.168 nan 8.360 nan 0.000 0.447 206 L N 2.502 123.529 121.223 -0.327 0.000 2.326 206 L HA 0.315 2.581 4.340 -3.458 0.000 0.278 206 L C -1.361 175.182 176.870 -0.545 0.000 1.092 206 L CA -1.787 52.778 54.840 -0.459 0.000 0.810 206 L CB 0.899 42.716 42.059 -0.403 0.000 1.153 206 L HN 0.624 nan 8.230 nan 0.000 0.439 207 P HA -0.073 nan 4.420 nan 0.000 0.217 207 P C -0.769 176.351 177.300 -0.299 0.000 1.151 207 P CA 1.104 63.736 63.100 -0.779 0.000 0.828 207 P CB 0.136 31.066 31.700 -1.284 0.000 0.788 208 W N -1.880 119.363 121.300 -0.094 0.000 3.118 208 W HA 0.443 3.028 4.660 -3.458 0.000 0.328 208 W C 0.205 176.679 176.519 -0.075 0.000 1.239 208 W CA -0.892 56.434 57.345 -0.032 0.000 1.176 208 W CB -0.273 29.221 29.460 0.058 0.000 1.433 208 W HN -0.403 nan 8.180 nan 0.000 0.562 209 D N 0.600 121.138 120.400 0.229 0.000 2.117 209 D HA -0.133 2.432 4.640 -3.458 0.000 0.197 209 D C 0.485 176.874 176.300 0.148 0.000 0.987 209 D CA 1.685 55.757 54.000 0.119 0.000 0.829 209 D CB 0.302 41.151 40.800 0.082 0.000 0.961 209 D HN 0.603 nan 8.370 nan 0.000 0.460 210 Q N -1.092 118.825 119.800 0.194 0.000 2.522 210 Q HA 0.371 2.636 4.340 -3.458 0.000 0.285 210 Q C -3.092 172.783 176.000 -0.208 0.000 0.982 210 Q CA -1.670 54.178 55.803 0.076 0.000 0.805 210 Q CB 2.364 31.090 28.738 -0.019 0.000 1.457 210 Q HN -0.226 nan 8.270 nan 0.000 0.394 211 P HA 0.055 nan 4.420 nan 0.000 0.231 211 P C -0.917 175.863 177.300 -0.866 0.000 1.811 211 P CA 0.258 62.631 63.100 -1.212 0.000 1.051 211 P CB 0.074 31.209 31.700 -0.941 0.000 1.951 212 S N 0.573 115.985 115.700 -0.481 0.000 2.569 212 S HA 0.372 2.767 4.470 -3.458 0.000 0.280 212 S C 0.580 175.283 174.600 0.173 0.000 1.111 212 S CA -0.618 57.529 58.200 -0.088 0.000 0.887 212 S CB 1.598 64.750 63.200 -0.081 0.000 1.095 212 S HN -0.105 nan 8.310 nan 0.000 0.476 213 D N 1.949 122.431 120.400 0.137 0.000 2.178 213 D HA -0.083 2.482 4.640 -3.458 0.000 0.201 213 D C 2.193 178.529 176.300 0.059 0.000 0.980 213 D CA 1.937 55.991 54.000 0.089 0.000 0.842 213 D CB -0.465 40.355 40.800 0.034 0.000 0.948 213 D HN 0.698 nan 8.370 nan 0.000 0.472 214 S N -0.385 115.342 115.700 0.044 0.000 2.383 214 S HA -0.155 2.241 4.470 -3.458 0.000 0.229 214 S C 1.484 176.116 174.600 0.052 0.000 1.030 214 S CA 0.178 58.399 58.200 0.035 0.000 1.002 214 S CB -0.778 62.434 63.200 0.021 0.000 0.829 214 S HN 0.283 nan 8.310 nan 0.000 0.467 215 C N 2.704 122.047 119.300 0.073 0.000 2.634 215 C HA 0.257 2.642 4.460 -3.458 0.000 0.418 215 C C 2.011 177.074 174.990 0.122 0.000 1.373 215 C CA -0.119 58.961 59.018 0.103 0.000 1.756 215 C CB 0.376 28.191 27.740 0.124 0.000 2.589 215 C HN 0.666 nan 8.230 nan 0.000 0.602 216 Q N 2.687 122.555 119.800 0.114 0.000 2.046 216 Q HA -0.107 2.158 4.340 -3.458 0.000 0.200 216 Q C 1.830 177.924 176.000 0.157 0.000 0.975 216 Q CA 2.149 58.017 55.803 0.108 0.000 0.836 216 Q CB -0.072 28.719 28.738 0.089 0.000 0.896 216 Q HN 0.863 nan 8.270 nan 0.000 0.428 217 E N -1.076 119.255 120.200 0.219 0.000 2.153 217 E HA -0.174 2.102 4.350 -3.458 0.000 0.194 217 E C 1.490 178.381 176.600 0.486 0.000 0.988 217 E CA 1.173 57.772 56.400 0.331 0.000 0.811 217 E CB -0.380 29.529 29.700 0.349 0.000 0.746 217 E HN 0.434 nan 8.360 nan 0.000 0.466 218 Y N 0.574 121.001 120.300 0.211 0.000 2.337 218 Y HA -0.045 2.431 4.550 -3.457 0.000 0.293 218 Y C 2.095 178.030 175.900 0.057 0.000 1.123 218 Y CA 1.041 59.132 58.100 -0.015 0.000 1.201 218 Y CB -0.165 38.046 38.460 -0.416 0.000 1.011 218 Y HN -0.073 nan 8.280 nan 0.000 0.545 219 S N 0.143 115.814 115.700 -0.049 0.000 2.383 219 S HA -0.158 2.237 4.470 -3.458 0.000 0.227 219 S C 1.502 176.061 174.600 -0.069 0.000 1.026 219 S CA 1.331 59.455 58.200 -0.128 0.000 0.981 219 S CB -0.286 62.894 63.200 -0.032 0.000 0.818 219 S HN 0.515 nan 8.310 nan 0.000 0.472 220 D N 0.441 120.874 120.400 0.056 0.000 2.178 220 D HA -0.110 2.455 4.640 -3.458 0.000 0.201 220 D C 1.481 177.834 176.300 0.088 0.000 0.980 220 D CA 0.642 54.691 54.000 0.082 0.000 0.842 220 D CB -0.209 40.677 40.800 0.144 0.000 0.948 220 D HN 0.574 nan 8.370 nan 0.000 0.472 221 W N 2.026 123.310 121.300 -0.027 0.000 2.441 221 W HA -0.087 2.499 4.660 -3.457 0.000 0.302 221 W C 1.566 177.962 176.519 -0.206 0.000 1.191 221 W CA 0.701 57.977 57.345 -0.116 0.000 1.327 221 W CB -0.039 29.482 29.460 0.101 0.000 1.128 221 W HN -0.102 nan 8.180 nan 0.000 0.522 222 K N 0.559 120.758 120.400 -0.335 0.000 2.211 222 K HA -0.192 2.054 4.320 -3.458 0.000 0.204 222 K C 1.425 177.825 176.600 -0.332 0.000 1.047 222 K CA 1.689 57.722 56.287 -0.423 0.000 0.935 222 K CB -0.242 32.022 32.500 -0.394 0.000 0.728 222 K HN 0.258 nan 8.250 nan 0.000 0.452 223 E N 0.518 120.576 120.200 -0.238 0.000 2.437 223 E HA 0.028 2.303 4.350 -3.458 0.000 0.189 223 E C -0.513 175.986 176.600 -0.168 0.000 1.054 223 E CA -0.097 56.205 56.400 -0.163 0.000 0.874 223 E CB 0.418 30.070 29.700 -0.080 0.000 1.011 223 E HN 0.068 nan 8.360 nan 0.000 0.474 224 K N 0.586 120.811 120.400 -0.292 0.000 3.129 224 K HA -0.198 2.047 4.320 -3.458 0.000 0.273 224 K C -0.718 175.812 176.600 -0.116 0.000 1.123 224 K CA 0.734 56.857 56.287 -0.273 0.000 0.800 224 K CB -1.838 30.533 32.500 -0.216 0.000 1.238 224 K HN 0.236 nan 8.250 nan 0.000 0.492 225 K N 1.444 121.780 120.400 -0.107 0.000 2.187 225 K HA 0.071 2.316 4.320 -3.458 0.000 0.242 225 K C 1.306 177.753 176.600 -0.254 0.000 1.179 225 K CA 0.356 56.532 56.287 -0.185 0.000 1.097 225 K CB -0.010 32.333 32.500 -0.262 0.000 1.634 225 K HN 0.271 nan 8.250 nan 0.000 0.335 226 T N -2.509 112.012 114.554 -0.055 0.000 3.129 226 T HA -0.086 2.189 4.350 -3.458 0.000 0.251 226 T C 1.415 176.215 174.700 0.167 0.000 1.117 226 T CA 0.078 62.250 62.100 0.120 0.000 1.034 226 T CB -0.413 68.547 68.868 0.154 0.000 0.968 226 T HN 0.562 nan 8.240 nan 0.000 0.526 227 Y N 1.041 121.446 120.300 0.175 0.000 2.578 227 Y HA 0.576 3.051 4.550 -3.457 0.000 0.297 227 Y C 0.322 176.302 175.900 0.133 0.000 1.176 227 Y CA -1.274 56.904 58.100 0.129 0.000 1.315 227 Y CB -0.816 37.693 38.460 0.081 0.000 1.031 227 Y HN 0.147 nan 8.280 nan 0.000 0.524 228 L N 0.767 121.883 121.223 -0.178 0.000 2.332 228 L HA 0.358 2.623 4.340 -3.458 0.000 0.269 228 L C -0.090 176.777 176.870 -0.005 0.000 1.016 228 L CA -1.330 53.475 54.840 -0.058 0.000 0.809 228 L CB 0.605 42.590 42.059 -0.123 0.000 1.280 228 L HN 0.009 nan 8.230 nan 0.000 0.447 229 N N 2.144 120.797 118.700 -0.080 0.000 2.395 229 N HA 0.040 2.705 4.740 -3.458 0.000 0.246 229 N C -1.691 173.542 175.510 -0.461 0.000 1.246 229 N CA -1.019 51.897 53.050 -0.223 0.000 0.879 229 N CB 0.444 38.824 38.487 -0.178 0.000 1.098 229 N HN 0.411 nan 8.380 nan 0.000 0.444 230 P HA 0.019 nan 4.420 nan 0.000 0.240 230 P C 0.613 177.571 177.300 -0.570 0.000 1.190 230 P CA 0.685 63.329 63.100 -0.759 0.000 0.781 230 P CB 0.056 31.165 31.700 -0.986 0.000 0.931 231 W N 1.350 122.591 121.300 -0.098 0.000 2.421 231 W HA 0.041 2.626 4.660 -3.458 0.000 0.270 231 W C 2.391 178.890 176.519 -0.033 0.000 1.233 231 W CA 0.326 57.634 57.345 -0.061 0.000 1.226 231 W CB -0.954 28.524 29.460 0.030 0.000 1.121 231 W HN -0.045 nan 8.180 nan 0.000 0.579 232 K N 1.582 122.047 120.400 0.109 0.000 2.097 232 K HA -0.180 2.065 4.320 -3.458 0.000 0.206 232 K C 1.386 178.006 176.600 0.034 0.000 1.049 232 K CA 1.336 57.674 56.287 0.084 0.000 0.933 232 K CB -0.152 32.381 32.500 0.054 0.000 0.717 232 K HN 0.130 nan 8.250 nan 0.000 0.442 233 K N 0.197 120.582 120.400 -0.025 0.000 2.444 233 K HA 0.156 2.401 4.320 -3.458 0.000 0.193 233 K C 0.035 176.607 176.600 -0.048 0.000 1.024 233 K CA 0.105 56.364 56.287 -0.047 0.000 1.077 233 K CB 0.389 32.834 32.500 -0.091 0.000 0.833 233 K HN 0.138 nan 8.250 nan 0.000 0.517 234 I N 1.359 121.913 120.570 -0.026 0.000 2.354 234 I HA 0.085 2.181 4.170 -3.458 0.000 0.292 234 I C 0.049 176.153 176.117 -0.023 0.000 0.989 234 I CA -0.993 60.277 61.300 -0.050 0.000 1.188 234 I CB 1.351 39.320 38.000 -0.052 0.000 1.342 234 I HN 0.001 nan 8.210 nan 0.000 0.457 235 D N 3.219 123.592 120.400 -0.045 0.000 2.364 235 D HA -0.045 2.520 4.640 -3.458 0.000 0.236 235 D C 1.337 177.624 176.300 -0.022 0.000 1.221 235 D CA 0.339 54.332 54.000 -0.012 0.000 0.891 235 D CB 1.043 41.851 40.800 0.013 0.000 1.190 235 D HN 0.594 nan 8.370 nan 0.000 0.449 236 S N 1.355 117.069 115.700 0.023 0.000 2.406 236 S HA -0.103 2.292 4.470 -3.458 0.000 0.228 236 S C 2.002 176.622 174.600 0.033 0.000 1.020 236 S CA 0.629 58.853 58.200 0.040 0.000 0.965 236 S CB -0.477 62.756 63.200 0.054 0.000 0.798 236 S HN 0.529 nan 8.310 nan 0.000 0.488 237 A N 3.291 126.142 122.820 0.052 0.000 1.858 237 A HA 0.067 2.312 4.320 -3.458 0.000 0.216 237 A C 0.175 177.729 177.584 -0.049 0.000 1.190 237 A CA 1.586 53.693 52.037 0.117 0.000 0.617 237 A CB -1.773 17.419 19.000 0.321 0.000 0.827 237 A HN 0.574 nan 8.150 nan 0.000 0.443 238 P HA -0.053 nan 4.420 nan 0.000 0.220 238 P C 1.532 178.573 177.300 -0.432 0.000 1.152 238 P CA 0.452 62.974 63.100 -0.964 0.000 0.812 238 P CB -0.070 30.768 31.700 -1.437 0.000 0.792 239 L N 0.124 121.223 121.223 -0.206 0.000 2.093 239 L HA -0.024 2.241 4.340 -3.458 0.000 0.208 239 L C 2.283 179.203 176.870 0.082 0.000 1.085 239 L CA 1.760 56.576 54.840 -0.040 0.000 0.755 239 L CB -1.611 40.487 42.059 0.064 0.000 0.904 239 L HN -0.113 nan 8.230 nan 0.000 0.435 240 A N -0.643 122.244 122.820 0.111 0.000 1.908 240 A HA -0.232 2.014 4.320 -3.458 0.000 0.218 240 A C 2.251 179.918 177.584 0.139 0.000 1.181 240 A CA 1.988 54.124 52.037 0.164 0.000 0.627 240 A CB -1.024 18.037 19.000 0.102 0.000 0.818 240 A HN 0.473 nan 8.150 nan 0.000 0.445 241 L N -0.232 121.031 121.223 0.067 0.000 2.046 241 L HA -0.113 2.153 4.340 -3.458 0.000 0.208 241 L C 2.257 179.135 176.870 0.013 0.000 1.077 241 L CA 1.716 56.590 54.840 0.057 0.000 0.747 241 L CB -0.470 41.619 42.059 0.050 0.000 0.896 241 L HN 0.405 nan 8.230 nan 0.000 0.432 242 L N -1.342 119.841 121.223 -0.067 0.000 2.083 242 L HA -0.225 2.041 4.340 -3.458 0.000 0.209 242 L C 2.651 179.559 176.870 0.063 0.000 1.083 242 L CA 0.963 55.740 54.840 -0.105 0.000 0.752 242 L CB -1.016 40.921 42.059 -0.204 0.000 0.899 242 L HN 0.400 nan 8.230 nan 0.000 0.433 243 H N 0.897 120.079 119.070 0.186 0.000 2.353 243 H HA -0.172 2.310 4.556 -3.458 0.000 0.298 243 H C 2.150 177.536 175.328 0.097 0.000 1.103 243 H CA 1.542 57.668 56.048 0.129 0.000 1.293 243 H CB 0.049 29.784 29.762 -0.044 0.000 1.372 243 H HN 0.373 nan 8.280 nan 0.000 0.501 244 K N -0.093 120.419 120.400 0.186 0.000 2.296 244 K HA 0.035 2.280 4.320 -3.458 0.000 0.200 244 K C 2.172 178.851 176.600 0.132 0.000 1.048 244 K CA 0.574 56.944 56.287 0.138 0.000 0.966 244 K CB 0.443 33.011 32.500 0.113 0.000 0.754 244 K HN 0.236 nan 8.250 nan 0.000 0.466 245 I N 0.664 121.294 120.570 0.100 0.000 2.494 245 I HA -0.099 1.997 4.170 -3.458 0.000 0.250 245 I C 0.964 177.082 176.117 0.001 0.000 1.112 245 I CA 0.580 61.917 61.300 0.062 0.000 1.438 245 I CB 0.150 38.152 38.000 0.004 0.000 1.111 245 I HN -0.014 nan 8.210 nan 0.000 0.431 246 L N 2.520 123.711 121.223 -0.053 0.000 2.796 246 L HA 0.231 2.496 4.340 -3.458 0.000 0.235 246 L C -0.556 176.549 176.870 0.393 0.000 1.344 246 L CA -0.260 54.446 54.840 -0.225 0.000 1.245 246 L CB -0.199 41.607 42.059 -0.421 0.000 1.556 246 L HN -0.044 nan 8.230 nan 0.000 0.423 247 V N 0.566 120.734 119.914 0.424 0.000 2.394 247 V HA 0.066 2.112 4.120 -3.458 0.000 0.282 247 V C 1.271 177.674 176.094 0.515 0.000 1.031 247 V CA -0.287 62.252 62.300 0.398 0.000 0.881 247 V CB 2.000 33.971 31.823 0.248 0.000 0.982 247 V HN 0.529 nan 8.190 nan 0.000 0.451 248 E N 4.124 124.565 120.200 0.402 0.000 2.110 248 E HA -0.177 2.098 4.350 -3.458 0.000 0.193 248 E C 1.089 177.786 176.600 0.163 0.000 0.988 248 E CA 0.676 57.259 56.400 0.305 0.000 0.804 248 E CB 0.134 29.960 29.700 0.210 0.000 0.745 248 E HN 0.702 nan 8.360 nan 0.000 0.458 249 N N 1.077 119.862 118.700 0.142 0.000 2.399 249 N HA 0.009 2.674 4.740 -3.458 0.000 0.259 249 N C -1.899 173.682 175.510 0.118 0.000 1.160 249 N CA -1.811 51.299 53.050 0.099 0.000 0.946 249 N CB 1.271 39.803 38.487 0.076 0.000 1.156 249 N HN -0.001 nan 8.380 nan 0.000 0.489 250 P HA -0.086 nan 4.420 nan 0.000 0.223 250 P C 0.635 177.995 177.300 0.099 0.000 1.144 250 P CA 0.947 64.117 63.100 0.117 0.000 0.783 250 P CB 0.417 32.181 31.700 0.105 0.000 0.771 251 S N -0.632 115.115 115.700 0.080 0.000 2.470 251 S HA 0.154 2.549 4.470 -3.458 0.000 0.225 251 S C 2.013 176.646 174.600 0.054 0.000 1.006 251 S CA 0.735 58.965 58.200 0.049 0.000 0.934 251 S CB -0.327 62.900 63.200 0.044 0.000 0.778 251 S HN 0.193 nan 8.310 nan 0.000 0.517 252 A N 1.271 124.135 122.820 0.073 0.000 2.081 252 A HA 0.203 2.448 4.320 -3.458 0.000 0.214 252 A C 1.167 178.807 177.584 0.093 0.000 1.158 252 A CA -0.048 52.032 52.037 0.072 0.000 0.724 252 A CB -0.175 18.866 19.000 0.069 0.000 0.826 252 A HN 0.377 nan 8.150 nan 0.000 0.463 253 R N 0.573 121.148 120.500 0.126 0.000 2.585 253 R HA 0.198 2.464 4.340 -3.458 0.000 0.275 253 R C -0.018 176.356 176.300 0.124 0.000 1.018 253 R CA -0.168 56.028 56.100 0.159 0.000 1.072 253 R CB 0.090 30.523 30.300 0.222 0.000 0.953 253 R HN 0.442 nan 8.270 nan 0.000 0.419 254 I N 3.805 124.449 120.570 0.123 0.000 2.752 254 I HA -0.052 2.043 4.170 -3.458 0.000 0.287 254 I C 0.405 176.582 176.117 0.101 0.000 1.188 254 I CA 0.556 61.916 61.300 0.100 0.000 1.427 254 I CB 0.777 38.837 38.000 0.101 0.000 1.365 254 I HN 0.866 nan 8.210 nan 0.000 0.585 255 T N 4.209 118.810 114.554 0.077 0.000 2.936 255 T HA 0.382 2.657 4.350 -3.458 0.000 0.282 255 T C 1.290 176.027 174.700 0.061 0.000 1.003 255 T CA -0.727 61.418 62.100 0.075 0.000 1.005 255 T CB 1.461 70.364 68.868 0.058 0.000 1.097 255 T HN 0.539 nan 8.240 nan 0.000 0.532 256 I N 0.828 121.435 120.570 0.062 0.000 2.286 256 I HA -0.017 2.078 4.170 -3.458 0.000 0.248 256 I C -0.758 175.351 176.117 -0.013 0.000 1.115 256 I CA 0.649 61.962 61.300 0.022 0.000 1.392 256 I CB -1.169 36.850 38.000 0.032 0.000 1.065 256 I HN 0.505 nan 8.210 nan 0.000 0.418 257 P HA -0.137 nan 4.420 nan 0.000 0.216 257 P C 1.077 178.372 177.300 -0.008 0.000 1.153 257 P CA 1.414 64.517 63.100 0.006 0.000 0.848 257 P CB -0.016 31.700 31.700 0.027 0.000 0.787 258 D N -0.871 119.533 120.400 0.007 0.000 2.144 258 D HA -0.083 2.482 4.640 -3.458 0.000 0.200 258 D C 1.960 178.256 176.300 -0.008 0.000 0.978 258 D CA 0.884 54.892 54.000 0.014 0.000 0.833 258 D CB -0.506 40.315 40.800 0.036 0.000 0.961 258 D HN 0.190 nan 8.370 nan 0.000 0.470 259 I N 0.865 121.410 120.570 -0.042 0.000 2.286 259 I HA -0.247 1.848 4.170 -3.458 0.000 0.248 259 I C 2.219 178.115 176.117 -0.368 0.000 1.115 259 I CA 1.028 62.269 61.300 -0.099 0.000 1.392 259 I CB -0.168 37.795 38.000 -0.063 0.000 1.065 259 I HN -0.068 nan 8.210 nan 0.000 0.418 260 K N 1.066 121.222 120.400 -0.407 0.000 2.147 260 K HA -0.145 2.100 4.320 -3.458 0.000 0.205 260 K C 1.719 178.305 176.600 -0.022 0.000 1.049 260 K CA 1.153 57.206 56.287 -0.390 0.000 0.936 260 K CB -0.074 32.353 32.500 -0.122 0.000 0.722 260 K HN 0.337 nan 8.250 nan 0.000 0.446 261 K N 1.186 121.588 120.400 0.003 0.000 2.444 261 K HA -0.015 2.230 4.320 -3.458 0.000 0.193 261 K C -0.000 176.663 176.600 0.106 0.000 1.024 261 K CA 0.005 56.333 56.287 0.069 0.000 1.077 261 K CB 0.032 32.561 32.500 0.049 0.000 0.833 261 K HN 0.170 nan 8.250 nan 0.000 0.517 262 D N 1.193 121.669 120.400 0.126 0.000 2.443 262 D HA -0.059 2.506 4.640 -3.458 0.000 0.239 262 D C 1.206 177.656 176.300 0.249 0.000 1.136 262 D CA 0.042 54.159 54.000 0.194 0.000 0.879 262 D CB 0.995 41.941 40.800 0.243 0.000 1.195 262 D HN -0.043 nan 8.370 nan 0.000 0.443 263 R N 2.897 123.528 120.500 0.218 0.000 2.081 263 R HA -0.146 2.119 4.340 -3.458 0.000 0.235 263 R C 1.755 178.202 176.300 0.244 0.000 1.131 263 R CA 1.355 57.573 56.100 0.198 0.000 0.960 263 R CB -0.411 29.985 30.300 0.160 0.000 0.856 263 R HN 0.787 nan 8.270 nan 0.000 0.436 264 W N 0.307 121.686 121.300 0.132 0.000 2.388 264 W HA -0.227 2.357 4.660 -3.459 0.000 0.294 264 W C 1.767 178.387 176.519 0.168 0.000 1.212 264 W CA 1.473 58.886 57.345 0.113 0.000 1.271 264 W CB -0.537 28.967 29.460 0.073 0.000 1.126 264 W HN 0.181 nan 8.180 nan 0.000 0.535 265 Y N 1.247 121.644 120.300 0.161 0.000 2.333 265 Y HA -0.186 2.289 4.550 -3.459 0.000 0.290 265 Y C 1.541 177.481 175.900 0.067 0.000 1.144 265 Y CA 2.048 60.207 58.100 0.097 0.000 1.228 265 Y CB -0.383 38.274 38.460 0.329 0.000 0.985 265 Y HN -0.089 nan 8.280 nan 0.000 0.542 266 N N 0.502 119.278 118.700 0.126 0.000 2.275 266 N HA 0.042 2.707 4.740 -3.458 0.000 0.236 266 N C -0.617 174.865 175.510 -0.047 0.000 1.154 266 N CA 0.039 53.109 53.050 0.032 0.000 0.866 266 N CB 0.290 38.840 38.487 0.105 0.000 1.093 266 N HN 0.231 nan 8.380 nan 0.000 0.515 267 K N 2.076 122.393 120.400 -0.137 0.000 2.258 267 K HA 0.307 2.553 4.320 -3.458 0.000 0.284 267 K C -2.651 173.849 176.600 -0.165 0.000 1.051 267 K CA -1.532 54.674 56.287 -0.134 0.000 0.923 267 K CB 1.018 33.425 32.500 -0.155 0.000 1.046 267 K HN -0.198 nan 8.250 nan 0.000 0.474 268 P HA 0.111 nan 4.420 nan 0.000 0.276 268 P C -1.145 176.104 177.300 -0.086 0.000 1.253 268 P CA 0.052 63.100 63.100 -0.086 0.000 0.766 268 P CB 0.546 32.215 31.700 -0.051 0.000 0.845 269 L N 3.263 124.425 121.223 -0.101 0.000 2.354 269 L HA 0.471 2.736 4.340 -3.458 0.000 0.269 269 L C 0.807 177.641 176.870 -0.060 0.000 1.005 269 L CA -1.133 53.658 54.840 -0.081 0.000 0.819 269 L CB 1.841 43.830 42.059 -0.117 0.000 1.311 269 L HN 0.195 nan 8.230 nan 0.000 0.423 270 K N 0.000 120.377 120.400 -0.038 0.000 2.780 270 K HA 0.000 2.245 4.320 -3.458 0.000 0.191 270 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 270 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543