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 2aen_1_C DATA FIRST_RESID 60 DATA SEQUENCE TVEPVLDGPY QPTTFKPPND YWLLISSNTN GVVYESTNNN DFWTAVIAVE DATA SEQUENCE PHVSQTNRQY ILFGENKQFN VENNSDKWKF FEMFKGSSQG DFSNRRTLTS DATA SEQUENCE SNRLVGMLKY GGRVWTFHGE TPRATTDSSN TADLNNISII IHSEFYIIPR DATA SEQUENCE SQESKCNEYI NNGL 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 60 T HA 0.000 nan 4.350 nan 0.000 0.228 60 T C 0.000 174.698 174.700 -0.003 0.000 1.109 60 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 60 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 61 V N 1.597 121.510 119.914 -0.002 0.000 2.567 61 V HA 0.700 4.820 4.120 0.000 0.000 0.298 61 V C -1.247 174.848 176.094 0.001 0.000 1.047 61 V CA -0.600 61.699 62.300 -0.001 0.000 0.880 61 V CB 1.734 33.556 31.823 -0.001 0.000 1.009 61 V HN 0.968 nan 8.190 nan 0.000 0.429 62 E N 4.513 124.715 120.200 0.003 0.000 2.272 62 E HA 0.538 4.888 4.350 0.000 0.000 0.269 62 E C -2.543 174.063 176.600 0.011 0.000 0.877 62 E CA -1.669 54.737 56.400 0.009 0.000 0.755 62 E CB 2.375 32.083 29.700 0.013 0.000 1.192 62 E HN 0.527 nan 8.360 nan 0.000 0.422 63 P HA 0.127 nan 4.420 nan 0.000 0.268 63 P C -0.023 177.285 177.300 0.013 0.000 1.205 63 P CA -0.315 62.793 63.100 0.014 0.000 0.771 63 P CB 0.520 32.233 31.700 0.022 0.000 0.858 64 V N 3.539 123.450 119.914 -0.005 0.000 2.924 64 V HA 0.021 4.141 4.120 0.000 0.000 0.305 64 V C 1.257 177.335 176.094 -0.026 0.000 1.073 64 V CA -0.603 61.677 62.300 -0.034 0.000 1.098 64 V CB 0.411 32.206 31.823 -0.047 0.000 1.000 64 V HN 0.528 nan 8.190 nan 0.000 0.484 65 L N 0.784 121.949 121.223 -0.097 0.000 2.482 65 L HA 0.382 4.722 4.340 0.000 0.000 0.273 65 L C 0.287 177.206 176.870 0.082 0.000 1.228 65 L CA -0.427 54.389 54.840 -0.040 0.000 0.827 65 L CB 0.070 42.005 42.059 -0.206 0.000 1.099 65 L HN 0.591 nan 8.230 nan 0.000 0.494 66 D N 1.140 121.632 120.400 0.153 0.000 2.434 66 D HA 0.508 5.148 4.640 0.000 0.000 0.252 66 D C 0.339 176.764 176.300 0.209 0.000 1.185 66 D CA 1.602 55.700 54.000 0.163 0.000 0.886 66 D CB 0.621 41.541 40.800 0.200 0.000 1.148 66 D HN 1.058 nan 8.370 nan 0.000 0.483 67 G N 3.121 111.874 108.800 -0.079 0.000 2.316 67 G HA2 0.028 3.988 3.960 0.000 0.000 0.349 67 G HA3 0.028 3.988 3.960 0.000 0.000 0.349 67 G C -2.774 171.883 174.900 -0.406 0.000 1.274 67 G CA -0.610 44.202 45.100 -0.481 0.000 1.018 67 G HN 0.544 nan 8.290 nan 0.000 0.486 68 P HA 0.579 nan 4.420 nan 0.000 0.279 68 P C -1.300 175.438 177.300 -0.937 0.000 1.252 68 P CA -0.243 62.223 63.100 -1.056 0.000 0.811 68 P CB 0.615 31.741 31.700 -0.956 0.000 1.035 69 Y N -0.609 119.177 120.300 -0.856 0.000 2.361 69 Y HA 0.266 4.816 4.550 0.000 0.000 0.332 69 Y C 1.419 176.990 175.900 -0.548 0.000 1.101 69 Y CA -0.376 57.248 58.100 -0.794 0.000 1.137 69 Y CB 1.136 38.807 38.460 -1.315 0.000 1.207 69 Y HN 0.305 nan 8.280 nan 0.000 0.463 70 Q N 3.600 123.307 119.800 -0.155 0.000 2.454 70 Q HA 0.176 4.516 4.340 0.000 0.000 0.247 70 Q C -2.322 173.753 176.000 0.126 0.000 1.028 70 Q CA -1.943 53.839 55.803 -0.036 0.000 0.910 70 Q CB -0.110 28.605 28.738 -0.038 0.000 1.276 70 Q HN 0.338 nan 8.270 nan 0.000 0.489 71 P HA -0.112 nan 4.420 nan 0.000 0.263 71 P C -0.684 176.699 177.300 0.137 0.000 1.175 71 P CA 0.624 63.833 63.100 0.181 0.000 0.761 71 P CB 0.631 32.392 31.700 0.101 0.000 0.794 72 T N 1.193 115.829 114.554 0.138 0.000 2.739 72 T HA 0.521 4.871 4.350 0.000 0.000 0.303 72 T C -1.415 173.335 174.700 0.083 0.000 1.389 72 T CA -0.416 61.727 62.100 0.071 0.000 1.001 72 T CB 0.994 69.869 68.868 0.012 0.000 1.436 72 T HN 0.169 nan 8.240 nan 0.000 0.500 73 T N 2.807 117.419 114.554 0.096 0.000 2.824 73 T HA 0.801 5.151 4.350 0.000 0.000 0.282 73 T C -1.084 173.797 174.700 0.301 0.000 0.993 73 T CA -0.522 61.684 62.100 0.176 0.000 0.967 73 T CB 0.211 69.147 68.868 0.113 0.000 0.960 73 T HN 0.583 nan 8.240 nan 0.000 0.441 74 F N -0.567 119.371 119.950 -0.021 0.000 2.807 74 F HA 0.599 5.126 4.527 0.000 0.000 0.316 74 F C -1.709 174.067 175.800 -0.039 0.000 1.162 74 F CA -1.646 56.339 58.000 -0.026 0.000 0.910 74 F CB 1.338 40.321 39.000 -0.028 0.000 1.314 74 F HN 0.147 nan 8.300 nan 0.000 0.454 75 K N 2.741 123.022 120.400 -0.197 0.000 2.263 75 K HA 0.389 4.710 4.320 0.000 0.000 0.282 75 K C -2.677 173.531 176.600 -0.654 0.000 1.089 75 K CA -1.561 54.508 56.287 -0.363 0.000 0.907 75 K CB 0.879 33.279 32.500 -0.168 0.000 1.148 75 K HN 0.230 nan 8.250 nan 0.000 0.470 76 P HA 0.054 nan 4.420 nan 0.000 0.269 76 P C -2.448 174.651 177.300 -0.337 0.000 1.209 76 P CA -1.150 61.400 63.100 -0.918 0.000 0.776 76 P CB 0.006 31.263 31.700 -0.738 0.000 0.876 77 P HA 0.066 nan 4.420 nan 0.000 0.272 77 P C -0.455 176.874 177.300 0.050 0.000 1.223 77 P CA -0.025 63.074 63.100 -0.001 0.000 0.784 77 P CB 0.505 32.256 31.700 0.084 0.000 0.923 78 N N 1.472 120.197 118.700 0.041 0.000 2.371 78 N HA 0.012 4.752 4.740 0.000 0.000 0.243 78 N C 0.604 176.170 175.510 0.092 0.000 1.287 78 N CA 0.351 53.424 53.050 0.037 0.000 0.911 78 N CB -0.479 38.007 38.487 -0.000 0.000 1.142 78 N HN 0.483 nan 8.380 nan 0.000 0.451 79 D N -1.383 119.023 120.400 0.009 0.000 2.981 79 D HA -0.195 4.445 4.640 0.000 0.000 0.203 79 D C -1.355 174.668 176.300 -0.461 0.000 1.049 79 D CA 1.072 54.960 54.000 -0.186 0.000 1.003 79 D CB -1.457 39.222 40.800 -0.202 0.000 1.085 79 D HN 0.482 nan 8.370 nan 0.000 0.432 80 Y N -1.013 119.249 120.300 -0.063 0.000 2.373 80 Y HA 0.463 5.013 4.550 0.000 0.000 0.336 80 Y C -0.106 175.777 175.900 -0.027 0.000 0.979 80 Y CA -1.099 57.008 58.100 0.013 0.000 1.080 80 Y CB 0.952 39.460 38.460 0.079 0.000 1.190 80 Y HN -0.152 nan 8.280 nan 0.000 0.446 81 W N 4.939 126.365 121.300 0.210 0.000 2.303 81 W HA 0.415 5.075 4.660 0.000 0.000 0.318 81 W C -0.618 176.047 176.519 0.243 0.000 1.362 81 W CA -0.235 57.232 57.345 0.204 0.000 1.234 81 W CB 0.463 30.043 29.460 0.199 0.000 1.248 81 W HN 0.254 nan 8.180 nan 0.000 0.546 82 L N 5.604 127.088 121.223 0.436 0.000 2.276 82 L HA 0.362 4.702 4.340 0.000 0.000 0.286 82 L C -0.336 176.776 176.870 0.402 0.000 1.061 82 L CA -1.049 54.019 54.840 0.381 0.000 0.807 82 L CB 0.554 42.696 42.059 0.138 0.000 1.177 82 L HN 0.227 nan 8.230 nan 0.000 0.429 83 L N 5.905 127.378 121.223 0.417 0.000 2.301 83 L HA 0.507 4.847 4.340 0.000 0.000 0.278 83 L C -0.441 176.631 176.870 0.336 0.000 1.022 83 L CA 0.083 55.108 54.840 0.308 0.000 0.854 83 L CB 0.826 43.023 42.059 0.230 0.000 1.226 83 L HN 0.388 nan 8.230 nan 0.000 0.429 84 I N 3.115 123.823 120.570 0.230 0.000 2.331 84 I HA 0.294 4.464 4.170 0.000 0.000 0.292 84 I C 0.292 176.473 176.117 0.106 0.000 0.998 84 I CA -0.268 61.163 61.300 0.219 0.000 1.267 84 I CB 1.702 39.804 38.000 0.170 0.000 1.386 84 I HN 0.547 nan 8.210 nan 0.000 0.476 85 S N 4.990 120.766 115.700 0.127 0.000 2.434 85 S HA 0.218 4.688 4.470 0.000 0.000 0.318 85 S C -0.128 174.471 174.600 -0.001 0.000 1.062 85 S CA -0.464 57.763 58.200 0.044 0.000 1.116 85 S CB 0.523 63.792 63.200 0.115 0.000 0.977 85 S HN 0.629 nan 8.310 nan 0.000 0.480 86 S N 3.638 119.289 115.700 -0.081 0.000 2.505 86 S HA 0.223 4.693 4.470 0.000 0.000 0.276 86 S C 0.929 175.446 174.600 -0.139 0.000 1.274 86 S CA -0.463 57.700 58.200 -0.062 0.000 1.053 86 S CB -0.200 62.994 63.200 -0.010 0.000 0.919 86 S HN 0.921 nan 8.310 nan 0.000 0.490 87 N N 2.788 121.435 118.700 -0.089 0.000 2.235 87 N HA 0.167 4.907 4.740 0.000 0.000 0.231 87 N C -0.058 175.411 175.510 -0.068 0.000 1.177 87 N CA -0.587 52.400 53.050 -0.105 0.000 0.874 87 N CB 0.851 39.319 38.487 -0.032 0.000 1.097 87 N HN 0.462 nan 8.380 nan 0.000 0.518 88 T N 0.210 114.727 114.554 -0.061 0.000 2.718 88 T HA 0.160 4.510 4.350 0.000 0.000 0.306 88 T C -1.749 173.071 174.700 0.199 0.000 1.485 88 T CA -0.778 61.380 62.100 0.097 0.000 0.997 88 T CB 1.128 70.072 68.868 0.127 0.000 1.504 88 T HN 0.369 nan 8.240 nan 0.000 0.497 89 N N 0.691 119.620 118.700 0.383 0.000 2.379 89 N HA 0.729 5.469 4.740 0.000 0.000 0.260 89 N C 0.789 176.468 175.510 0.282 0.000 1.254 89 N CA 0.645 53.954 53.050 0.432 0.000 0.958 89 N CB 0.308 39.017 38.487 0.369 0.000 1.208 89 N HN 1.349 nan 8.380 nan 0.000 0.532 90 G N -1.750 107.229 108.800 0.299 0.000 2.416 90 G HA2 -0.119 3.841 3.960 0.000 0.000 0.203 90 G HA3 -0.119 3.841 3.960 0.000 0.000 0.203 90 G C -1.369 173.622 174.900 0.152 0.000 1.227 90 G CA -0.276 45.011 45.100 0.311 0.000 1.041 90 G HN 0.761 nan 8.290 nan 0.000 0.546 91 V N 1.276 121.227 119.914 0.063 0.000 2.488 91 V HA 0.355 4.475 4.120 0.000 0.000 0.277 91 V C 1.629 177.503 176.094 -0.368 0.000 1.046 91 V CA 0.297 62.461 62.300 -0.226 0.000 0.986 91 V CB 1.019 32.647 31.823 -0.325 0.000 0.989 91 V HN 0.844 nan 8.190 nan 0.000 0.475 92 V N 4.807 124.551 119.914 -0.283 0.000 2.426 92 V HA 0.097 4.218 4.120 0.000 0.000 0.242 92 V C 0.284 176.321 176.094 -0.095 0.000 1.036 92 V CA 1.197 63.425 62.300 -0.120 0.000 1.044 92 V CB -0.389 31.438 31.823 0.008 0.000 0.688 92 V HN 0.952 nan 8.190 nan 0.000 0.462 93 Y N -1.342 118.824 120.300 -0.223 0.000 2.656 93 Y HA 0.756 5.306 4.550 0.000 0.000 0.334 93 Y C -1.264 174.564 175.900 -0.121 0.000 1.179 93 Y CA -2.050 55.992 58.100 -0.097 0.000 1.050 93 Y CB 1.045 39.516 38.460 0.018 0.000 1.308 93 Y HN 0.064 nan 8.280 nan 0.000 0.456 94 E N 1.354 121.698 120.200 0.241 0.000 2.255 94 E HA 0.512 4.862 4.350 0.000 0.000 0.256 94 E C -1.562 175.242 176.600 0.341 0.000 0.887 94 E CA -0.905 55.502 56.400 0.011 0.000 0.782 94 E CB 2.080 31.512 29.700 -0.448 0.000 1.214 94 E HN 0.603 nan 8.360 nan 0.000 0.417 95 S N 2.631 118.694 115.700 0.606 0.000 2.502 95 S HA 0.677 5.147 4.470 0.000 0.000 0.304 95 S C -0.924 173.985 174.600 0.515 0.000 1.097 95 S CA -0.301 58.218 58.200 0.532 0.000 1.045 95 S CB 1.602 65.125 63.200 0.538 0.000 1.019 95 S HN 0.427 nan 8.310 nan 0.000 0.481 96 T N 2.333 117.038 114.554 0.252 0.000 2.885 96 T HA 0.382 4.732 4.350 0.000 0.000 0.322 96 T C -0.461 174.118 174.700 -0.202 0.000 1.387 96 T CA -0.623 61.374 62.100 -0.172 0.000 1.041 96 T CB 0.860 69.237 68.868 -0.819 0.000 1.287 96 T HN 0.701 nan 8.240 nan 0.000 0.491 97 N N 1.969 120.464 118.700 -0.341 0.000 2.203 97 N HA 0.158 4.898 4.740 0.000 0.000 0.207 97 N C 0.303 175.596 175.510 -0.362 0.000 1.130 97 N CA -0.068 52.819 53.050 -0.272 0.000 0.861 97 N CB -0.641 37.736 38.487 -0.185 0.000 1.005 97 N HN 0.777 nan 8.380 nan 0.000 0.507 98 N N -1.020 117.271 118.700 -0.683 0.000 2.725 98 N HA -0.267 4.473 4.740 0.000 0.000 0.249 98 N C -0.023 175.335 175.510 -0.253 0.000 1.103 98 N CA 1.017 53.769 53.050 -0.497 0.000 0.707 98 N CB -0.788 37.625 38.487 -0.122 0.000 1.043 98 N HN 0.505 nan 8.380 nan 0.000 0.553 99 N N -0.061 118.412 118.700 -0.380 0.000 3.400 99 N HA 0.026 4.766 4.740 0.000 0.000 0.246 99 N C 0.004 175.557 175.510 0.072 0.000 1.034 99 N CA 1.267 54.281 53.050 -0.060 0.000 1.158 99 N CB 0.208 38.654 38.487 -0.069 0.000 1.349 99 N HN 0.191 nan 8.380 nan 0.000 0.865 100 D N -1.142 119.271 120.400 0.022 0.000 2.539 100 D HA 0.186 4.826 4.640 0.000 0.000 0.232 100 D C -0.743 175.732 176.300 0.291 0.000 1.256 100 D CA -0.279 53.833 54.000 0.187 0.000 0.810 100 D CB -0.274 40.611 40.800 0.141 0.000 1.090 100 D HN 0.197 nan 8.370 nan 0.000 0.519 101 F N 1.088 120.990 119.950 -0.080 0.000 2.617 101 F HA 0.513 5.040 4.527 0.000 0.000 0.325 101 F C -1.923 173.739 175.800 -0.230 0.000 1.179 101 F CA -0.675 57.340 58.000 0.025 0.000 0.965 101 F CB 1.350 40.363 39.000 0.021 0.000 1.232 101 F HN -0.138 nan 8.300 nan 0.000 0.461 102 W N 5.777 126.640 121.300 -0.728 0.000 2.715 102 W HA 0.453 5.113 4.660 0.000 0.000 0.331 102 W C -1.188 175.061 176.519 -0.450 0.000 1.031 102 W CA -0.771 56.224 57.345 -0.583 0.000 1.237 102 W CB 2.637 31.677 29.460 -0.699 0.000 1.378 102 W HN 0.320 nan 8.180 nan 0.000 0.454 103 T N 2.288 116.889 114.554 0.077 0.000 2.879 103 T HA 0.587 4.937 4.350 0.000 0.000 0.290 103 T C -0.540 174.394 174.700 0.389 0.000 0.993 103 T CA -0.356 61.899 62.100 0.259 0.000 0.975 103 T CB 1.762 70.758 68.868 0.214 0.000 0.981 103 T HN 0.403 nan 8.240 nan 0.000 0.439 104 A N 2.845 125.783 122.820 0.198 0.000 2.342 104 A HA 0.812 5.132 4.320 0.000 0.000 0.323 104 A C -0.497 176.894 177.584 -0.322 0.000 1.125 104 A CA -0.635 51.321 52.037 -0.135 0.000 0.785 104 A CB 1.056 19.918 19.000 -0.230 0.000 1.221 104 A HN 0.665 nan 8.150 nan 0.000 0.463 105 V N 3.950 123.508 119.914 -0.594 0.000 2.394 105 V HA 0.335 4.455 4.120 0.000 0.000 0.282 105 V C -0.530 175.385 176.094 -0.298 0.000 1.031 105 V CA -0.432 61.610 62.300 -0.430 0.000 0.881 105 V CB 1.161 32.653 31.823 -0.552 0.000 0.982 105 V HN 0.679 nan 8.190 nan 0.000 0.451 106 I N 4.190 124.640 120.570 -0.200 0.000 2.404 106 I HA 0.608 4.778 4.170 0.000 0.000 0.293 106 I C 0.477 176.627 176.117 0.056 0.000 0.992 106 I CA -0.888 60.282 61.300 -0.217 0.000 1.149 106 I CB 1.474 39.113 38.000 -0.602 0.000 1.315 106 I HN 0.663 nan 8.210 nan 0.000 0.446 107 A N 6.783 129.675 122.820 0.119 0.000 2.290 107 A HA 0.735 5.055 4.320 0.000 0.000 0.310 107 A C -0.557 177.143 177.584 0.193 0.000 1.202 107 A CA -0.423 51.701 52.037 0.145 0.000 0.837 107 A CB 0.746 19.937 19.000 0.318 0.000 1.139 107 A HN 0.441 nan 8.150 nan 0.000 0.509 108 V N 4.384 124.354 119.914 0.093 0.000 2.483 108 V HA 0.292 4.413 4.120 0.000 0.000 0.297 108 V C 0.252 176.126 176.094 -0.367 0.000 1.027 108 V CA -0.831 61.473 62.300 0.006 0.000 0.855 108 V CB 1.463 33.359 31.823 0.121 0.000 0.995 108 V HN 1.073 nan 8.190 nan 0.000 0.424 109 E N 5.867 125.637 120.200 -0.716 0.000 2.410 109 E HA 0.227 4.577 4.350 0.000 0.000 0.255 109 E C -2.658 173.398 176.600 -0.906 0.000 1.194 109 E CA -1.746 53.734 56.400 -1.534 0.000 0.955 109 E CB 0.108 29.153 29.700 -1.092 0.000 0.988 109 E HN 0.317 nan 8.360 nan 0.000 0.461 110 P HA -0.053 nan 4.420 nan 0.000 0.267 110 P C -0.792 176.260 177.300 -0.414 0.000 1.200 110 P CA 0.557 63.253 63.100 -0.673 0.000 0.772 110 P CB 0.044 31.328 31.700 -0.695 0.000 0.855 111 H N -1.776 117.194 119.070 -0.166 0.000 2.827 111 H HA -0.106 4.450 4.556 0.000 0.000 0.330 111 H C -0.778 174.491 175.328 -0.099 0.000 1.236 111 H CA 0.082 56.066 56.048 -0.106 0.000 1.165 111 H CB -2.374 27.335 29.762 -0.089 0.000 1.532 111 H HN 0.090 nan 8.280 nan 0.000 0.434 112 V N 1.835 121.744 119.914 -0.009 0.000 2.347 112 V HA 0.255 4.375 4.120 0.000 0.000 0.280 112 V C 0.800 176.895 176.094 0.002 0.000 1.021 112 V CA -0.104 62.184 62.300 -0.020 0.000 0.847 112 V CB 1.775 33.568 31.823 -0.051 0.000 0.990 112 V HN 0.618 nan 8.190 nan 0.000 0.444 113 S N 3.903 119.606 115.700 0.005 0.000 2.592 113 S HA 0.335 4.805 4.470 0.000 0.000 0.271 113 S C -0.044 174.557 174.600 0.001 0.000 1.326 113 S CA -0.552 57.651 58.200 0.005 0.000 1.024 113 S CB 0.960 64.161 63.200 0.001 0.000 0.921 113 S HN 0.736 nan 8.310 nan 0.000 0.527 114 Q N 0.944 120.746 119.800 0.003 0.000 2.320 114 Q HA 0.301 4.641 4.340 0.000 0.000 0.311 114 Q C -0.163 175.837 176.000 -0.000 0.000 1.083 114 Q CA 1.106 56.910 55.803 0.002 0.000 1.001 114 Q CB -0.312 28.428 28.738 0.004 0.000 1.074 114 Q HN 0.868 nan 8.270 nan 0.000 0.379 115 T N 3.683 118.238 114.554 0.001 0.000 2.786 115 T HA 0.282 4.632 4.350 0.000 0.000 0.316 115 T C -1.523 173.183 174.700 0.009 0.000 1.503 115 T CA -0.890 61.211 62.100 0.000 0.000 1.019 115 T CB 0.772 69.636 68.868 -0.006 0.000 1.415 115 T HN 0.695 nan 8.240 nan 0.000 0.496 116 N N 2.405 121.106 118.700 0.002 0.000 2.442 116 N HA 0.288 5.028 4.740 0.000 0.000 0.265 116 N C -0.634 174.872 175.510 -0.008 0.000 1.138 116 N CA 0.224 53.278 53.050 0.006 0.000 0.956 116 N CB 0.282 38.761 38.487 -0.014 0.000 1.067 116 N HN 0.469 nan 8.380 nan 0.000 0.474 117 R N 2.059 122.573 120.500 0.023 0.000 2.740 117 R HA 0.283 4.623 4.340 0.000 0.000 0.282 117 R C -0.595 175.598 176.300 -0.180 0.000 0.969 117 R CA -0.767 55.272 56.100 -0.102 0.000 0.918 117 R CB 2.085 32.323 30.300 -0.103 0.000 1.175 117 R HN 0.557 nan 8.270 nan 0.000 0.464 118 Q N 1.962 121.509 119.800 -0.421 0.000 2.309 118 Q HA 0.435 4.776 4.340 0.000 0.000 0.264 118 Q C -1.684 173.982 176.000 -0.555 0.000 1.008 118 Q CA -0.600 55.024 55.803 -0.298 0.000 0.853 118 Q CB 1.333 29.979 28.738 -0.153 0.000 1.314 118 Q HN 0.524 nan 8.270 nan 0.000 0.448 119 Y N 1.608 121.957 120.300 0.081 0.000 2.562 119 Y HA 0.480 5.030 4.550 0.000 0.000 0.345 119 Y C -0.574 175.356 175.900 0.050 0.000 1.045 119 Y CA -0.956 57.184 58.100 0.066 0.000 1.028 119 Y CB 1.566 40.069 38.460 0.072 0.000 1.297 119 Y HN 0.472 nan 8.280 nan 0.000 0.463 120 I N 4.215 124.900 120.570 0.191 0.000 2.297 120 I HA 0.311 4.481 4.170 0.000 0.000 0.291 120 I C -1.014 175.154 176.117 0.085 0.000 1.033 120 I CA -0.300 61.077 61.300 0.128 0.000 1.253 120 I CB 0.487 38.551 38.000 0.106 0.000 1.396 120 I HN 0.313 nan 8.210 nan 0.000 0.476 121 L N 7.357 128.627 121.223 0.078 0.000 2.319 121 L HA 0.434 4.774 4.340 0.000 0.000 0.281 121 L C -0.448 176.555 176.870 0.222 0.000 1.005 121 L CA -0.786 54.044 54.840 -0.017 0.000 0.828 121 L CB 0.750 42.751 42.059 -0.097 0.000 1.227 121 L HN 0.559 nan 8.230 nan 0.000 0.415 122 F N 2.494 122.569 119.950 0.209 0.000 3.067 122 F HA -0.255 4.273 4.527 0.000 0.000 0.279 122 F C 1.479 177.389 175.800 0.185 0.000 0.945 122 F CA 0.908 59.053 58.000 0.242 0.000 0.948 122 F CB -1.779 37.439 39.000 0.364 0.000 0.898 122 F HN 0.896 nan 8.300 nan 0.000 0.746 123 G N -0.779 108.156 108.800 0.225 0.000 2.179 123 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 123 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 123 G C -0.019 174.970 174.900 0.149 0.000 0.977 123 G CA 0.248 45.449 45.100 0.170 0.000 0.641 123 G HN 0.551 nan 8.290 nan 0.000 0.533 124 E N 0.715 121.020 120.200 0.175 0.000 2.199 124 E HA 0.357 4.707 4.350 0.000 0.000 0.269 124 E C -0.659 176.012 176.600 0.118 0.000 0.899 124 E CA -0.979 55.506 56.400 0.142 0.000 0.772 124 E CB 0.850 30.654 29.700 0.173 0.000 1.155 124 E HN 0.214 nan 8.360 nan 0.000 0.408 125 N N 3.623 122.370 118.700 0.078 0.000 2.420 125 N HA 0.135 4.875 4.740 0.000 0.000 0.262 125 N C -0.636 174.896 175.510 0.036 0.000 1.144 125 N CA 0.126 53.209 53.050 0.056 0.000 0.952 125 N CB 0.692 39.196 38.487 0.027 0.000 1.081 125 N HN 0.204 nan 8.380 nan 0.000 0.480 126 K N 2.112 122.540 120.400 0.047 0.000 2.371 126 K HA 0.365 4.685 4.320 0.000 0.000 0.251 126 K C -0.218 176.306 176.600 -0.126 0.000 0.934 126 K CA -0.536 55.715 56.287 -0.059 0.000 0.798 126 K CB 2.567 35.068 32.500 0.002 0.000 1.204 126 K HN 0.469 nan 8.250 nan 0.000 0.427 127 Q N 1.679 121.260 119.800 -0.365 0.000 2.306 127 Q HA 0.601 4.941 4.340 0.000 0.000 0.265 127 Q C -0.965 174.649 176.000 -0.643 0.000 1.022 127 Q CA -0.751 54.882 55.803 -0.283 0.000 0.853 127 Q CB 1.667 30.308 28.738 -0.163 0.000 1.327 127 Q HN 0.352 nan 8.270 nan 0.000 0.449 128 F N 0.233 120.232 119.950 0.082 0.000 2.588 128 F HA 0.326 4.853 4.527 -0.000 0.000 0.310 128 F C -0.067 175.739 175.800 0.010 0.000 1.082 128 F CA -1.176 56.845 58.000 0.036 0.000 0.929 128 F CB 1.513 40.519 39.000 0.011 0.000 1.254 128 F HN 0.334 nan 8.300 nan 0.000 0.455 129 N N 1.870 120.662 118.700 0.154 0.000 2.401 129 N HA 0.352 5.092 4.740 0.000 0.000 0.255 129 N C -0.959 174.567 175.510 0.028 0.000 1.110 129 N CA 0.046 53.138 53.050 0.069 0.000 0.949 129 N CB 1.457 39.967 38.487 0.037 0.000 1.110 129 N HN 0.241 nan 8.380 nan 0.000 0.490 130 V N 1.792 121.710 119.914 0.006 0.000 2.555 130 V HA 0.443 4.563 4.120 0.000 0.000 0.302 130 V C 0.090 176.155 176.094 -0.049 0.000 1.038 130 V CA -0.691 61.565 62.300 -0.073 0.000 0.887 130 V CB 2.134 33.949 31.823 -0.013 0.000 0.991 130 V HN 0.591 nan 8.190 nan 0.000 0.434 131 E N 3.378 123.540 120.200 -0.064 0.000 2.321 131 E HA 0.441 4.791 4.350 0.000 0.000 0.278 131 E C -1.639 174.988 176.600 0.045 0.000 0.902 131 E CA -0.648 55.750 56.400 -0.003 0.000 0.758 131 E CB 1.922 31.627 29.700 0.009 0.000 1.213 131 E HN 0.631 nan 8.360 nan 0.000 0.426 132 N N 3.496 122.214 118.700 0.030 0.000 2.577 132 N HA 0.224 4.964 4.740 0.000 0.000 0.275 132 N C -0.816 174.692 175.510 -0.004 0.000 1.091 132 N CA -0.381 52.682 53.050 0.023 0.000 0.843 132 N CB 0.819 39.283 38.487 -0.038 0.000 1.295 132 N HN 0.456 nan 8.380 nan 0.000 0.530 133 N N 0.207 118.921 118.700 0.024 0.000 2.515 133 N HA -0.049 4.691 4.740 0.000 0.000 0.185 133 N C 0.324 175.862 175.510 0.046 0.000 1.109 133 N CA 0.242 53.324 53.050 0.053 0.000 0.903 133 N CB 0.252 38.769 38.487 0.050 0.000 0.969 133 N HN 0.458 nan 8.380 nan 0.000 0.450 134 S N 0.798 116.464 115.700 -0.058 0.000 2.652 134 S HA 0.074 4.544 4.470 0.000 0.000 0.270 134 S C 0.926 175.317 174.600 -0.349 0.000 1.243 134 S CA -0.692 57.443 58.200 -0.109 0.000 0.999 134 S CB 0.993 64.135 63.200 -0.098 0.000 0.973 134 S HN 0.269 nan 8.310 nan 0.000 0.544 135 D N 1.388 121.642 120.400 -0.242 0.000 2.355 135 D HA 0.034 4.674 4.640 0.000 0.000 0.218 135 D C 0.020 176.177 176.300 -0.237 0.000 1.004 135 D CA 0.519 54.321 54.000 -0.329 0.000 0.880 135 D CB 0.086 40.864 40.800 -0.037 0.000 0.911 135 D HN 0.345 nan 8.370 nan 0.000 0.528 136 K N -0.323 119.979 120.400 -0.164 0.000 2.139 136 K HA 0.308 4.628 4.320 0.000 0.000 0.243 136 K C -0.535 175.993 176.600 -0.121 0.000 0.983 136 K CA -0.940 55.319 56.287 -0.047 0.000 0.890 136 K CB 1.044 33.558 32.500 0.024 0.000 1.090 136 K HN -0.092 nan 8.250 nan 0.000 0.445 137 W N 1.727 122.953 121.300 -0.123 0.000 2.137 137 W HA 0.126 4.786 4.660 0.000 0.000 0.344 137 W C 0.261 176.551 176.519 -0.381 0.000 1.286 137 W CA 0.192 57.377 57.345 -0.266 0.000 1.240 137 W CB 0.419 29.725 29.460 -0.257 0.000 1.141 137 W HN 0.205 nan 8.180 nan 0.000 0.579 138 K N 2.232 122.413 120.400 -0.364 0.000 2.324 138 K HA 0.494 4.814 4.320 0.000 0.000 0.253 138 K C -1.552 174.578 176.600 -0.784 0.000 0.932 138 K CA -0.925 55.055 56.287 -0.513 0.000 0.799 138 K CB 1.557 33.763 32.500 -0.490 0.000 1.154 138 K HN 0.172 nan 8.250 nan 0.000 0.425 139 F N 2.960 122.733 119.950 -0.294 0.000 2.434 139 F HA 0.386 4.913 4.527 0.000 0.000 0.355 139 F C -0.617 175.013 175.800 -0.283 0.000 1.115 139 F CA -0.759 57.151 58.000 -0.150 0.000 1.010 139 F CB 0.693 39.673 39.000 -0.033 0.000 1.234 139 F HN 0.323 nan 8.300 nan 0.000 0.439 140 F N 1.763 121.732 119.950 0.031 0.000 2.405 140 F HA 0.331 4.858 4.527 0.000 0.000 0.355 140 F C 0.522 176.276 175.800 -0.077 0.000 1.121 140 F CA -0.823 57.153 58.000 -0.041 0.000 1.112 140 F CB 0.928 39.837 39.000 -0.151 0.000 1.126 140 F HN 0.368 nan 8.300 nan 0.000 0.481 141 E N 4.333 124.615 120.200 0.137 0.000 2.180 141 E HA 0.247 4.597 4.350 0.000 0.000 0.283 141 E C -0.555 176.108 176.600 0.106 0.000 1.061 141 E CA -0.482 55.972 56.400 0.090 0.000 0.861 141 E CB 0.751 30.530 29.700 0.132 0.000 1.056 141 E HN 0.329 nan 8.360 nan 0.000 0.407 142 M N 3.845 123.474 119.600 0.048 0.000 2.088 142 M HA 0.334 4.814 4.480 0.000 0.000 0.346 142 M C -0.744 175.792 176.300 0.393 0.000 1.111 142 M CA -0.724 54.640 55.300 0.106 0.000 1.017 142 M CB -0.009 32.453 32.600 -0.231 0.000 1.568 142 M HN 0.402 nan 8.290 nan 0.000 0.445 143 F N 4.736 124.855 119.950 0.282 0.000 2.508 143 F HA 0.727 5.254 4.527 -0.000 0.000 0.325 143 F C -0.585 175.255 175.800 0.066 0.000 1.090 143 F CA -0.602 57.504 58.000 0.176 0.000 0.945 143 F CB 1.321 40.342 39.000 0.034 0.000 1.156 143 F HN 0.608 nan 8.300 nan 0.000 0.463 144 K N 2.634 122.312 120.400 -1.202 0.000 2.512 144 K HA 0.706 5.026 4.320 0.000 0.000 0.263 144 K C -0.489 175.270 176.600 -1.403 0.000 0.966 144 K CA -0.860 54.666 56.287 -1.268 0.000 0.851 144 K CB 1.838 33.595 32.500 -1.239 0.000 1.395 144 K HN 0.656 nan 8.250 nan 0.000 0.440 145 G N 0.059 108.419 108.800 -0.733 0.000 3.159 145 G HA2 0.141 4.101 3.960 0.000 0.000 0.232 145 G HA3 0.141 4.101 3.960 0.000 0.000 0.232 145 G C -0.279 174.607 174.900 -0.023 0.000 1.116 145 G CA 0.209 45.189 45.100 -0.201 0.000 0.767 145 G HN 0.749 nan 8.290 nan 0.000 0.547 146 S N -1.124 114.370 115.700 -0.344 0.000 2.579 146 S HA 0.479 4.949 4.470 0.000 0.000 0.272 146 S C 1.148 175.153 174.600 -0.991 0.000 1.141 146 S CA 0.490 58.479 58.200 -0.352 0.000 0.843 146 S CB 1.452 64.521 63.200 -0.219 0.000 1.122 146 S HN 0.385 nan 8.310 nan 0.000 0.468 147 S N 0.782 116.034 115.700 -0.747 0.000 2.399 147 S HA -0.131 4.339 4.470 0.000 0.000 0.231 147 S C 0.866 175.056 174.600 -0.684 0.000 1.022 147 S CA 1.091 58.777 58.200 -0.856 0.000 0.983 147 S CB -0.663 62.422 63.200 -0.193 0.000 0.803 147 S HN 0.787 nan 8.310 nan 0.000 0.480 148 Q N 0.960 120.473 119.800 -0.477 0.000 2.155 148 Q HA 0.432 4.772 4.340 0.000 0.000 0.273 148 Q C 0.557 176.347 176.000 -0.350 0.000 0.857 148 Q CA -0.226 55.365 55.803 -0.354 0.000 1.116 148 Q CB 1.102 29.716 28.738 -0.207 0.000 1.209 148 Q HN 0.600 nan 8.270 nan 0.000 0.460 149 G N -0.105 108.404 108.800 -0.486 0.000 2.588 149 G HA2 0.211 4.171 3.960 0.000 0.000 0.281 149 G HA3 0.211 4.171 3.960 0.000 0.000 0.281 149 G C -0.490 174.148 174.900 -0.438 0.000 1.236 149 G CA -0.372 44.481 45.100 -0.412 0.000 0.969 149 G HN 0.054 nan 8.290 nan 0.000 0.504 150 D N -0.748 119.463 120.400 -0.316 0.000 2.181 150 D HA 0.388 5.028 4.640 0.000 0.000 0.248 150 D C -0.349 175.803 176.300 -0.247 0.000 1.020 150 D CA -0.085 53.784 54.000 -0.218 0.000 0.891 150 D CB 1.424 42.178 40.800 -0.077 0.000 1.187 150 D HN 0.089 nan 8.370 nan 0.000 0.443 151 F N 0.916 120.861 119.950 -0.008 0.000 2.429 151 F HA 0.210 4.737 4.527 0.000 0.000 0.348 151 F C 1.355 177.230 175.800 0.126 0.000 1.109 151 F CA 0.019 58.059 58.000 0.067 0.000 1.232 151 F CB 0.793 39.915 39.000 0.204 0.000 1.157 151 F HN 0.106 nan 8.300 nan 0.000 0.564 152 S N 1.854 117.745 115.700 0.317 0.000 2.570 152 S HA 0.320 4.790 4.470 0.000 0.000 0.286 152 S C -0.804 173.929 174.600 0.222 0.000 1.099 152 S CA -1.213 57.132 58.200 0.242 0.000 0.913 152 S CB 1.501 64.812 63.200 0.186 0.000 1.085 152 S HN 0.707 nan 8.310 nan 0.000 0.480 153 N N 0.806 119.598 118.700 0.152 0.000 2.421 153 N HA 0.104 4.844 4.740 0.000 0.000 0.260 153 N C 1.016 176.614 175.510 0.147 0.000 1.173 153 N CA -0.288 52.844 53.050 0.136 0.000 0.960 153 N CB 0.361 38.920 38.487 0.121 0.000 1.273 153 N HN 0.673 nan 8.380 nan 0.000 0.497 154 R N 2.975 123.564 120.500 0.147 0.000 2.093 154 R HA 0.008 4.348 4.340 0.000 0.000 0.224 154 R C 0.175 176.514 176.300 0.066 0.000 1.101 154 R CA 1.161 57.311 56.100 0.082 0.000 0.979 154 R CB 0.290 30.605 30.300 0.026 0.000 0.877 154 R HN 0.665 nan 8.270 nan 0.000 0.441 155 R N -1.997 118.564 120.500 0.103 0.000 2.728 155 R HA 0.387 4.727 4.340 0.000 0.000 0.274 155 R C -1.657 174.731 176.300 0.147 0.000 1.030 155 R CA -0.944 55.231 56.100 0.126 0.000 0.876 155 R CB 1.493 31.822 30.300 0.048 0.000 1.259 155 R HN -0.148 nan 8.270 nan 0.000 0.468 156 T N 1.358 115.998 114.554 0.144 0.000 2.952 156 T HA 0.423 4.773 4.350 0.000 0.000 0.305 156 T C -1.619 173.103 174.700 0.038 0.000 1.064 156 T CA -0.718 61.375 62.100 -0.011 0.000 1.008 156 T CB 1.732 70.504 68.868 -0.159 0.000 1.078 156 T HN 0.463 nan 8.240 nan 0.000 0.459 157 L N 2.992 124.234 121.223 0.032 0.000 2.305 157 L HA 0.648 4.988 4.340 0.000 0.000 0.284 157 L C -0.358 176.558 176.870 0.077 0.000 1.013 157 L CA 0.106 55.014 54.840 0.113 0.000 0.819 157 L CB 1.358 43.544 42.059 0.211 0.000 1.227 157 L HN 0.653 nan 8.230 nan 0.000 0.417 158 T N 3.486 118.063 114.554 0.038 0.000 2.749 158 T HA 0.584 4.934 4.350 0.000 0.000 0.287 158 T C -0.533 174.229 174.700 0.104 0.000 0.970 158 T CA -0.385 61.731 62.100 0.027 0.000 0.980 158 T CB 0.910 69.762 68.868 -0.026 0.000 0.924 158 T HN 0.609 nan 8.240 nan 0.000 0.456 159 S N 1.308 117.120 115.700 0.187 0.000 2.546 159 S HA 0.420 4.890 4.470 0.000 0.000 0.272 159 S C 0.966 175.706 174.600 0.233 0.000 1.140 159 S CA -0.551 57.772 58.200 0.206 0.000 0.920 159 S CB 1.347 64.702 63.200 0.258 0.000 1.083 159 S HN 0.648 nan 8.310 nan 0.000 0.476 160 S N 3.304 119.094 115.700 0.150 0.000 2.558 160 S HA 0.118 4.588 4.470 0.000 0.000 0.217 160 S C 0.757 175.428 174.600 0.118 0.000 0.975 160 S CA 0.035 58.325 58.200 0.150 0.000 0.912 160 S CB -0.300 62.956 63.200 0.092 0.000 0.776 160 S HN 0.704 nan 8.310 nan 0.000 0.526 161 N N 1.584 120.333 118.700 0.081 0.000 2.250 161 N HA 0.185 4.925 4.740 0.000 0.000 0.190 161 N C -0.159 175.334 175.510 -0.029 0.000 1.116 161 N CA 0.090 53.149 53.050 0.015 0.000 0.881 161 N CB -0.029 38.448 38.487 -0.016 0.000 1.006 161 N HN 0.384 nan 8.380 nan 0.000 0.491 162 R N 0.136 120.640 120.500 0.008 0.000 3.656 162 R HA -0.121 4.219 4.340 0.000 0.000 0.297 162 R C -0.932 175.186 176.300 -0.303 0.000 1.166 162 R CA 0.434 56.481 56.100 -0.089 0.000 0.799 162 R CB -2.185 27.998 30.300 -0.194 0.000 1.285 162 R HN 0.197 nan 8.270 nan 0.000 0.477 163 L N 0.593 121.640 121.223 -0.293 0.000 2.341 163 L HA 0.688 5.029 4.340 0.000 0.000 0.278 163 L C 0.433 177.120 176.870 -0.306 0.000 1.005 163 L CA -1.143 53.546 54.840 -0.252 0.000 0.818 163 L CB 1.999 43.968 42.059 -0.150 0.000 1.259 163 L HN -0.044 nan 8.230 nan 0.000 0.418 164 V N -0.613 119.168 119.914 -0.221 0.000 2.960 164 V HA 1.018 5.138 4.120 0.000 0.000 0.315 164 V C -0.094 176.075 176.094 0.126 0.000 1.087 164 V CA -0.488 61.774 62.300 -0.063 0.000 0.982 164 V CB 1.771 33.569 31.823 -0.042 0.000 1.039 164 V HN 0.739 nan 8.190 nan 0.000 0.437 165 G N 2.790 111.776 108.800 0.310 0.000 2.542 165 G HA2 0.677 4.637 3.960 0.000 0.000 0.311 165 G HA3 0.677 4.637 3.960 0.000 0.000 0.311 165 G C -1.113 174.206 174.900 0.698 0.000 1.298 165 G CA -0.708 44.707 45.100 0.524 0.000 0.973 165 G HN 0.815 nan 8.290 nan 0.000 0.487 166 M N 2.715 122.685 119.600 0.616 0.000 2.224 166 M HA 0.535 5.015 4.480 0.000 0.000 0.281 166 M C -2.231 174.094 176.300 0.041 0.000 1.025 166 M CA -0.921 54.562 55.300 0.305 0.000 0.954 166 M CB 1.737 34.353 32.600 0.026 0.000 1.639 166 M HN 0.515 nan 8.290 nan 0.000 0.461 167 L N 5.146 126.172 121.223 -0.329 0.000 2.385 167 L HA 0.604 4.945 4.340 0.000 0.000 0.273 167 L C -1.247 175.496 176.870 -0.213 0.000 0.990 167 L CA -0.128 54.340 54.840 -0.619 0.000 0.821 167 L CB 1.799 42.825 42.059 -1.722 0.000 1.279 167 L HN 0.678 nan 8.230 nan 0.000 0.412 168 K N 5.077 125.386 120.400 -0.152 0.000 2.253 168 K HA 0.499 4.819 4.320 0.000 0.000 0.277 168 K C -1.822 174.813 176.600 0.059 0.000 1.053 168 K CA -0.358 55.894 56.287 -0.058 0.000 0.892 168 K CB 1.113 33.538 32.500 -0.125 0.000 1.102 168 K HN 0.593 nan 8.250 nan 0.000 0.469 169 Y N 0.063 120.390 120.300 0.044 0.000 2.424 169 Y HA 0.306 4.856 4.550 0.000 0.000 0.323 169 Y C 0.154 176.173 175.900 0.200 0.000 1.174 169 Y CA -0.207 57.917 58.100 0.039 0.000 1.060 169 Y CB 1.792 40.161 38.460 -0.151 0.000 1.314 169 Y HN 0.751 nan 8.280 nan 0.000 0.439 170 G N 3.189 111.557 108.800 -0.720 0.000 2.338 170 G HA2 0.123 4.083 3.960 0.000 0.000 0.296 170 G HA3 0.123 4.083 3.960 0.000 0.000 0.296 170 G C 1.038 175.851 174.900 -0.146 0.000 1.040 170 G CA 1.125 45.888 45.100 -0.562 0.000 1.004 170 G HN 2.281 nan 8.290 nan 0.000 0.509 171 G N -1.714 106.994 108.800 -0.153 0.000 2.155 171 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 171 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 171 G C 0.329 175.132 174.900 -0.161 0.000 0.983 171 G CA 1.191 46.211 45.100 -0.133 0.000 0.676 171 G HN 1.210 nan 8.290 nan 0.000 0.528 172 R N -1.464 118.939 120.500 -0.161 0.000 2.774 172 R HA 0.606 4.946 4.340 0.000 0.000 0.272 172 R C -0.927 175.155 176.300 -0.363 0.000 1.000 172 R CA -0.902 54.974 56.100 -0.374 0.000 0.906 172 R CB 2.242 32.092 30.300 -0.750 0.000 1.227 172 R HN 0.093 nan 8.270 nan 0.000 0.468 173 V N 1.767 121.401 119.914 -0.466 0.000 2.394 173 V HA 0.393 4.513 4.120 0.000 0.000 0.282 173 V C -1.029 174.868 176.094 -0.329 0.000 1.031 173 V CA -0.605 61.511 62.300 -0.307 0.000 0.881 173 V CB 0.892 32.518 31.823 -0.328 0.000 0.982 173 V HN 0.584 nan 8.190 nan 0.000 0.451 174 W N 3.023 124.242 121.300 -0.135 0.000 2.606 174 W HA 0.755 5.415 4.660 0.000 0.000 0.332 174 W C 0.391 176.963 176.519 0.089 0.000 1.052 174 W CA -0.471 56.835 57.345 -0.066 0.000 1.223 174 W CB 1.735 31.105 29.460 -0.149 0.000 1.383 174 W HN 0.672 nan 8.180 nan 0.000 0.524 175 T N -1.598 113.196 114.554 0.401 0.000 2.778 175 T HA 0.718 5.068 4.350 0.000 0.000 0.293 175 T C -1.350 173.526 174.700 0.293 0.000 1.144 175 T CA -0.943 61.451 62.100 0.491 0.000 1.010 175 T CB 1.431 70.529 68.868 0.383 0.000 1.325 175 T HN 0.060 nan 8.240 nan 0.000 0.515 176 F N 1.461 121.602 119.950 0.317 0.000 2.421 176 F HA 0.692 5.219 4.527 0.000 0.000 0.337 176 F C 0.786 176.753 175.800 0.279 0.000 1.105 176 F CA -0.231 57.913 58.000 0.240 0.000 1.049 176 F CB 1.418 40.480 39.000 0.103 0.000 1.139 176 F HN 1.030 nan 8.300 nan 0.000 0.479 177 H N -0.068 119.142 119.070 0.233 0.000 2.943 177 H HA 0.892 5.448 4.556 0.000 0.000 0.323 177 H C 0.074 175.478 175.328 0.128 0.000 1.296 177 H CA -0.852 55.290 56.048 0.156 0.000 1.155 177 H CB 1.754 31.581 29.762 0.108 0.000 1.882 177 H HN 0.909 nan 8.280 nan 0.000 0.553 178 G N 0.048 108.709 108.800 -0.232 0.000 2.482 178 G HA2 -0.122 3.838 3.960 0.000 0.000 0.214 178 G HA3 -0.122 3.838 3.960 0.000 0.000 0.214 178 G C -0.996 173.868 174.900 -0.059 0.000 1.271 178 G CA -0.112 44.850 45.100 -0.231 0.000 0.944 178 G HN 0.955 nan 8.290 nan 0.000 0.568 179 E N 0.192 120.368 120.200 -0.040 0.000 2.246 179 E HA 0.572 4.922 4.350 0.000 0.000 0.266 179 E C 0.681 177.285 176.600 0.008 0.000 0.880 179 E CA -0.044 56.353 56.400 -0.004 0.000 0.762 179 E CB 1.180 30.875 29.700 -0.009 0.000 1.180 179 E HN 0.968 nan 8.360 nan 0.000 0.416 180 T N 1.716 116.284 114.554 0.023 0.000 2.932 180 T HA 0.161 4.511 4.350 0.000 0.000 0.312 180 T C -1.582 173.125 174.700 0.011 0.000 1.071 180 T CA -1.060 61.050 62.100 0.016 0.000 1.128 180 T CB 0.916 69.797 68.868 0.021 0.000 0.984 180 T HN 0.355 nan 8.240 nan 0.000 0.549 181 P HA 0.228 nan 4.420 nan 0.000 0.253 181 P C 0.277 177.573 177.300 -0.006 0.000 1.459 181 P CA -0.197 62.899 63.100 -0.007 0.000 0.908 181 P CB 0.253 31.947 31.700 -0.011 0.000 1.470 182 R N -0.258 120.243 120.500 0.003 0.000 2.700 182 R HA 0.409 4.749 4.340 0.000 0.000 0.399 182 R C 0.402 176.713 176.300 0.019 0.000 1.115 182 R CA -0.452 55.653 56.100 0.008 0.000 1.058 182 R CB 0.806 31.106 30.300 -0.000 0.000 1.389 182 R HN 0.084 nan 8.270 nan 0.000 0.582 183 A N 1.428 124.273 122.820 0.043 0.000 2.483 183 A HA 0.331 4.651 4.320 0.000 0.000 0.238 183 A C 0.711 178.411 177.584 0.194 0.000 1.070 183 A CA 0.342 52.437 52.037 0.096 0.000 0.770 183 A CB 0.303 19.389 19.000 0.143 0.000 1.008 183 A HN 0.335 nan 8.150 nan 0.000 0.497 184 T N -1.488 113.178 114.554 0.188 0.000 2.865 184 T HA 0.706 5.056 4.350 0.000 0.000 0.294 184 T C 0.008 174.759 174.700 0.083 0.000 1.119 184 T CA -0.038 62.154 62.100 0.152 0.000 1.007 184 T CB 0.989 69.907 68.868 0.084 0.000 1.225 184 T HN 1.227 nan 8.240 nan 0.000 0.515 185 T N -0.333 114.128 114.554 -0.154 0.000 2.904 185 T HA 0.607 4.957 4.350 0.000 0.000 0.290 185 T C -0.662 174.081 174.700 0.071 0.000 1.018 185 T CA -0.355 61.607 62.100 -0.231 0.000 1.075 185 T CB 0.998 69.723 68.868 -0.237 0.000 0.986 185 T HN 0.837 nan 8.240 nan 0.000 0.523 186 D N -0.820 119.613 120.400 0.054 0.000 2.626 186 D HA 0.644 5.284 4.640 0.000 0.000 0.278 186 D C -1.191 175.076 176.300 -0.054 0.000 1.211 186 D CA -0.368 53.608 54.000 -0.040 0.000 0.903 186 D CB 2.258 42.854 40.800 -0.341 0.000 1.408 186 D HN 0.872 nan 8.370 nan 0.000 0.454 187 S N -0.725 114.826 115.700 -0.247 0.000 2.607 187 S HA 0.840 5.311 4.470 0.000 0.000 0.273 187 S C -1.401 172.958 174.600 -0.401 0.000 1.148 187 S CA -0.738 57.158 58.200 -0.506 0.000 0.833 187 S CB 1.565 64.021 63.200 -1.240 0.000 1.130 187 S HN 0.237 nan 8.310 nan 0.000 0.470 188 S N 1.546 117.006 115.700 -0.399 0.000 2.557 188 S HA 0.560 5.030 4.470 0.000 0.000 0.291 188 S C -1.020 173.421 174.600 -0.264 0.000 1.116 188 S CA -0.887 57.159 58.200 -0.255 0.000 0.992 188 S CB 1.016 64.172 63.200 -0.074 0.000 1.028 188 S HN 0.690 nan 8.310 nan 0.000 0.484 189 N N 1.899 120.480 118.700 -0.198 0.000 2.525 189 N HA 0.495 5.236 4.740 0.000 0.000 0.271 189 N C -0.091 175.376 175.510 -0.072 0.000 1.194 189 N CA 0.018 52.972 53.050 -0.159 0.000 0.964 189 N CB 1.302 39.719 38.487 -0.116 0.000 1.126 189 N HN 0.592 nan 8.380 nan 0.000 0.452 190 T N -1.655 112.838 114.554 -0.101 0.000 2.894 190 T HA 0.611 4.961 4.350 0.000 0.000 0.309 190 T C -0.163 174.496 174.700 -0.069 0.000 1.208 190 T CA -0.627 61.440 62.100 -0.056 0.000 1.016 190 T CB 1.101 69.882 68.868 -0.146 0.000 1.192 190 T HN 0.368 nan 8.240 nan 0.000 0.491 191 A N 2.018 124.817 122.820 -0.036 0.000 2.308 191 A HA 0.370 4.690 4.320 0.000 0.000 0.217 191 A C 0.547 178.097 177.584 -0.057 0.000 1.216 191 A CA 0.215 52.227 52.037 -0.042 0.000 0.864 191 A CB -0.042 18.948 19.000 -0.018 0.000 0.902 191 A HN 0.671 nan 8.150 nan 0.000 0.499 192 D N -0.491 119.864 120.400 -0.076 0.000 2.517 192 D HA 0.227 4.867 4.640 0.000 0.000 0.263 192 D C 0.487 176.707 176.300 -0.134 0.000 1.233 192 D CA -0.420 53.526 54.000 -0.091 0.000 0.849 192 D CB 0.370 41.124 40.800 -0.076 0.000 1.261 192 D HN 0.001 nan 8.370 nan 0.000 0.516 193 L N 3.118 124.252 121.223 -0.150 0.000 2.023 193 L HA 0.037 4.377 4.340 0.000 0.000 0.205 193 L C 1.417 178.183 176.870 -0.174 0.000 1.073 193 L CA 1.724 56.448 54.840 -0.193 0.000 0.745 193 L CB -0.512 41.441 42.059 -0.177 0.000 0.900 193 L HN 0.185 nan 8.230 nan 0.000 0.435 194 N N 0.354 118.973 118.700 -0.134 0.000 2.149 194 N HA -0.172 4.568 4.740 0.000 0.000 0.188 194 N C 1.276 176.713 175.510 -0.121 0.000 1.019 194 N CA 1.334 54.313 53.050 -0.118 0.000 0.857 194 N CB -0.624 37.809 38.487 -0.090 0.000 0.997 194 N HN 0.418 nan 8.380 nan 0.000 0.426 195 N N 0.596 119.228 118.700 -0.115 0.000 2.449 195 N HA 0.075 4.815 4.740 0.000 0.000 0.191 195 N C -0.147 175.289 175.510 -0.122 0.000 1.161 195 N CA 0.012 52.999 53.050 -0.105 0.000 0.863 195 N CB 0.267 38.702 38.487 -0.088 0.000 0.980 195 N HN 0.320 nan 8.380 nan 0.000 0.458 196 I N 0.903 121.382 120.570 -0.152 0.000 2.581 196 I HA -0.054 4.116 4.170 0.000 0.000 0.285 196 I C 0.721 176.756 176.117 -0.135 0.000 1.129 196 I CA 0.316 61.530 61.300 -0.144 0.000 1.397 196 I CB 0.397 38.266 38.000 -0.219 0.000 1.399 196 I HN -0.109 nan 8.210 nan 0.000 0.537 197 S N 7.459 123.114 115.700 -0.075 0.000 2.537 197 S HA 0.701 5.171 4.470 0.000 0.000 0.301 197 S C -0.687 173.917 174.600 0.006 0.000 1.092 197 S CA -0.689 57.474 58.200 -0.063 0.000 1.048 197 S CB 1.377 64.572 63.200 -0.010 0.000 1.053 197 S HN 0.520 nan 8.310 nan 0.000 0.501 198 I N 4.120 124.681 120.570 -0.015 0.000 2.582 198 I HA 0.526 4.696 4.170 0.000 0.000 0.292 198 I C -1.489 174.695 176.117 0.112 0.000 1.066 198 I CA -1.134 60.193 61.300 0.045 0.000 1.053 198 I CB 1.494 39.428 38.000 -0.109 0.000 1.241 198 I HN 0.663 nan 8.210 nan 0.000 0.421 199 I N 8.290 128.956 120.570 0.160 0.000 2.307 199 I HA 0.362 4.532 4.170 0.000 0.000 0.289 199 I C -0.471 175.799 176.117 0.254 0.000 1.021 199 I CA -0.398 61.002 61.300 0.168 0.000 1.224 199 I CB 0.963 39.053 38.000 0.151 0.000 1.376 199 I HN 0.355 nan 8.210 nan 0.000 0.470 200 I N 5.711 126.385 120.570 0.173 0.000 2.336 200 I HA 0.210 4.380 4.170 0.000 0.000 0.292 200 I C 1.004 177.279 176.117 0.264 0.000 0.991 200 I CA -0.408 61.004 61.300 0.186 0.000 1.227 200 I CB 1.010 38.943 38.000 -0.111 0.000 1.366 200 I HN 0.624 nan 8.210 nan 0.000 0.466 201 H N 3.223 122.360 119.070 0.112 0.000 2.553 201 H HA 0.245 4.801 4.556 0.000 0.000 0.265 201 H C 0.135 175.525 175.328 0.103 0.000 0.964 201 H CA -0.164 55.943 56.048 0.098 0.000 1.156 201 H CB 0.742 30.558 29.762 0.090 0.000 1.411 201 H HN 0.507 nan 8.280 nan 0.000 0.558 202 S N 0.053 115.899 115.700 0.243 0.000 2.661 202 S HA 0.172 4.642 4.470 0.000 0.000 0.285 202 S C -0.381 174.352 174.600 0.221 0.000 1.138 202 S CA -0.954 57.355 58.200 0.182 0.000 0.855 202 S CB 2.763 66.050 63.200 0.146 0.000 1.136 202 S HN 0.226 nan 8.310 nan 0.000 0.484 203 E N 0.755 121.033 120.200 0.129 0.000 2.437 203 E HA 0.315 4.665 4.350 0.000 0.000 0.263 203 E C -0.834 175.861 176.600 0.158 0.000 1.030 203 E CA 0.472 56.906 56.400 0.058 0.000 0.934 203 E CB 0.263 29.902 29.700 -0.103 0.000 0.943 203 E HN 0.466 nan 8.360 nan 0.000 0.444 204 F N -0.325 119.545 119.950 -0.133 0.000 2.662 204 F HA 0.569 5.097 4.527 0.000 0.000 0.312 204 F C -1.534 174.172 175.800 -0.155 0.000 1.113 204 F CA -1.185 56.782 58.000 -0.055 0.000 0.951 204 F CB 0.899 39.944 39.000 0.074 0.000 1.344 204 F HN 0.232 nan 8.300 nan 0.000 0.462 205 Y N 1.285 121.719 120.300 0.223 0.000 2.587 205 Y HA 0.777 5.327 4.550 0.000 0.000 0.337 205 Y C -0.363 175.728 175.900 0.319 0.000 1.065 205 Y CA -1.328 56.867 58.100 0.158 0.000 1.126 205 Y CB 2.009 40.491 38.460 0.036 0.000 1.279 205 Y HN 0.504 nan 8.280 nan 0.000 0.489 206 I N 2.998 123.838 120.570 0.450 0.000 2.466 206 I HA 0.450 4.620 4.170 0.000 0.000 0.289 206 I C -1.150 175.197 176.117 0.383 0.000 1.026 206 I CA -0.471 61.066 61.300 0.394 0.000 1.078 206 I CB 1.630 39.773 38.000 0.237 0.000 1.249 206 I HN 0.358 nan 8.210 nan 0.000 0.429 207 I N 7.335 128.171 120.570 0.443 0.000 2.466 207 I HA 0.383 4.553 4.170 0.000 0.000 0.289 207 I C -2.454 173.929 176.117 0.444 0.000 1.026 207 I CA -2.182 59.358 61.300 0.399 0.000 1.078 207 I CB 2.363 40.566 38.000 0.339 0.000 1.249 207 I HN 0.198 nan 8.210 nan 0.000 0.429 208 P HA 0.069 nan 4.420 nan 0.000 0.267 208 P C 0.475 177.814 177.300 0.066 0.000 1.200 208 P CA -0.202 62.926 63.100 0.047 0.000 0.772 208 P CB 0.707 32.425 31.700 0.031 0.000 0.855 209 R N 2.352 122.787 120.500 -0.108 0.000 2.127 209 R HA -0.159 4.181 4.340 0.000 0.000 0.238 209 R C 1.839 178.120 176.300 -0.032 0.000 1.134 209 R CA 2.156 58.227 56.100 -0.049 0.000 0.975 209 R CB -0.525 29.583 30.300 -0.320 0.000 0.865 209 R HN 0.604 nan 8.270 nan 0.000 0.447 210 S N -0.388 115.267 115.700 -0.075 0.000 2.474 210 S HA -0.119 4.351 4.470 0.000 0.000 0.235 210 S C 1.140 175.730 174.600 -0.018 0.000 0.997 210 S CA 0.728 58.893 58.200 -0.058 0.000 0.949 210 S CB 0.114 63.279 63.200 -0.058 0.000 0.766 210 S HN 0.472 nan 8.310 nan 0.000 0.517 211 Q N 0.433 120.248 119.800 0.025 0.000 2.225 211 Q HA 0.214 4.554 4.340 0.000 0.000 0.259 211 Q C 0.701 176.699 176.000 -0.003 0.000 0.872 211 Q CA -0.212 55.602 55.803 0.019 0.000 1.042 211 Q CB 0.292 29.062 28.738 0.053 0.000 1.142 211 Q HN 0.728 nan 8.270 nan 0.000 0.463 212 E N 0.272 120.475 120.200 0.005 0.000 2.160 212 E HA -0.165 4.185 4.350 0.000 0.000 0.195 212 E C 1.514 178.034 176.600 -0.135 0.000 0.991 212 E CA 1.037 57.381 56.400 -0.094 0.000 0.810 212 E CB 0.026 29.740 29.700 0.023 0.000 0.742 212 E HN 0.174 nan 8.360 nan 0.000 0.466 213 S N 1.366 117.006 115.700 -0.100 0.000 2.365 213 S HA -0.206 4.264 4.470 0.000 0.000 0.225 213 S C 1.839 176.313 174.600 -0.210 0.000 1.039 213 S CA 1.435 59.562 58.200 -0.122 0.000 1.033 213 S CB -0.149 62.991 63.200 -0.100 0.000 0.887 213 S HN 0.257 nan 8.310 nan 0.000 0.447 214 K N 0.013 120.269 120.400 -0.241 0.000 2.057 214 K HA -0.054 4.266 4.320 0.000 0.000 0.206 214 K C 2.502 178.770 176.600 -0.554 0.000 1.050 214 K CA 1.131 57.150 56.287 -0.447 0.000 0.935 214 K CB -0.480 31.845 32.500 -0.291 0.000 0.715 214 K HN 0.407 nan 8.250 nan 0.000 0.439 215 C N 2.183 121.310 119.300 -0.289 0.000 2.413 215 C HA -0.128 4.332 4.460 0.000 0.000 0.276 215 C C 2.600 177.297 174.990 -0.488 0.000 1.236 215 C CA 1.035 59.876 59.018 -0.295 0.000 1.735 215 C CB -1.200 26.241 27.740 -0.498 0.000 2.031 215 C HN 0.530 nan 8.230 nan 0.000 0.474 216 N N 0.543 119.005 118.700 -0.396 0.000 2.069 216 N HA -0.223 4.517 4.740 0.000 0.000 0.191 216 N C 1.770 177.085 175.510 -0.326 0.000 1.031 216 N CA 2.247 55.096 53.050 -0.334 0.000 0.852 216 N CB -0.515 37.962 38.487 -0.017 0.000 1.018 216 N HN 0.707 nan 8.380 nan 0.000 0.423 217 E N 0.146 120.142 120.200 -0.340 0.000 2.085 217 E HA -0.178 4.173 4.350 0.000 0.000 0.194 217 E C 1.825 178.250 176.600 -0.292 0.000 0.994 217 E CA 1.576 57.776 56.400 -0.334 0.000 0.801 217 E CB -0.578 28.863 29.700 -0.432 0.000 0.743 217 E HN 0.593 nan 8.360 nan 0.000 0.453 218 Y N -0.247 119.912 120.300 -0.236 0.000 2.200 218 Y HA -0.115 4.435 4.550 0.000 0.000 0.290 218 Y C 2.307 178.046 175.900 -0.267 0.000 1.137 218 Y CA 0.420 58.378 58.100 -0.237 0.000 1.163 218 Y CB -0.074 38.235 38.460 -0.252 0.000 0.988 218 Y HN 0.076 nan 8.280 nan 0.000 0.518 219 I N 0.563 120.983 120.570 -0.251 0.000 2.151 219 I HA -0.342 3.829 4.170 0.000 0.000 0.243 219 I C 1.633 177.629 176.117 -0.201 0.000 1.080 219 I CA 1.684 62.772 61.300 -0.353 0.000 1.339 219 I CB -0.817 36.701 38.000 -0.803 0.000 1.039 219 I HN 0.410 nan 8.210 nan 0.000 0.409 220 N N 0.493 119.085 118.700 -0.179 0.000 2.395 220 N HA -0.025 4.715 4.740 0.000 0.000 0.175 220 N C 1.087 176.561 175.510 -0.060 0.000 1.029 220 N CA 0.665 53.657 53.050 -0.096 0.000 0.897 220 N CB 0.121 38.558 38.487 -0.084 0.000 0.991 220 N HN 0.458 nan 8.380 nan 0.000 0.441 221 N N -0.359 118.304 118.700 -0.062 0.000 2.143 221 N HA 0.155 4.895 4.740 0.000 0.000 0.222 221 N C 0.584 176.088 175.510 -0.011 0.000 1.264 221 N CA 0.392 53.422 53.050 -0.033 0.000 0.897 221 N CB 2.327 40.788 38.487 -0.044 0.000 1.092 221 N HN 0.116 nan 8.380 nan 0.000 0.516 222 G N 1.376 110.173 108.800 -0.004 0.000 2.712 222 G HA2 -0.192 3.769 3.960 0.000 0.000 0.683 222 G HA3 -0.192 3.769 3.960 0.000 0.000 0.683 222 G C -0.454 174.482 174.900 0.061 0.000 1.320 222 G CA -0.728 44.372 45.100 0.001 0.000 0.847 222 G HN 0.070 nan 8.290 nan 0.000 0.553 223 L N 0.000 121.202 121.223 -0.035 0.000 2.949 223 L HA 0.000 4.340 4.340 0.000 0.000 0.249 223 L CA 0.000 54.773 54.840 -0.112 0.000 0.813 223 L CB 0.000 41.870 42.059 -0.314 0.000 0.961 223 L HN 0.000 nan 8.230 nan 0.000 0.502