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_A 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 0.000 174.696 174.700 -0.006 0.000 1.109 60 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 60 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 61 V N 1.308 121.220 119.914 -0.005 0.000 2.567 61 V HA 0.628 4.755 4.120 0.012 0.000 0.298 61 V C -0.794 175.300 176.094 -0.000 0.000 1.047 61 V CA -0.542 61.757 62.300 -0.002 0.000 0.880 61 V CB 1.622 33.445 31.823 -0.001 0.000 1.009 61 V HN 1.004 nan 8.190 nan 0.000 0.429 62 E N 5.057 125.258 120.200 0.002 0.000 2.272 62 E HA 0.568 4.925 4.350 0.012 0.000 0.269 62 E C -2.472 174.136 176.600 0.015 0.000 0.877 62 E CA -1.664 54.741 56.400 0.007 0.000 0.755 62 E CB 2.529 32.231 29.700 0.004 0.000 1.192 62 E HN 0.568 nan 8.360 nan 0.000 0.422 63 P HA 0.028 nan 4.420 nan 0.000 0.269 63 P C -0.124 177.195 177.300 0.032 0.000 1.209 63 P CA -0.391 62.723 63.100 0.024 0.000 0.776 63 P CB 0.505 32.223 31.700 0.030 0.000 0.876 64 V N 0.790 120.715 119.914 0.019 0.000 3.133 64 V HA 0.223 4.350 4.120 0.012 0.000 0.305 64 V C 0.690 176.788 176.094 0.007 0.000 1.084 64 V CA -0.923 61.381 62.300 0.006 0.000 1.089 64 V CB -0.167 31.648 31.823 -0.014 0.000 1.073 64 V HN 0.383 nan 8.190 nan 0.000 0.477 65 L N 1.300 122.491 121.223 -0.053 0.000 2.499 65 L HA 0.127 4.474 4.340 0.012 0.000 0.281 65 L C 0.651 177.564 176.870 0.073 0.000 1.234 65 L CA 0.192 55.006 54.840 -0.043 0.000 0.839 65 L CB -0.007 41.863 42.059 -0.315 0.000 1.104 65 L HN 0.854 nan 8.230 nan 0.000 0.500 66 D N 1.609 122.090 120.400 0.135 0.000 2.348 66 D HA 0.459 5.106 4.640 0.012 0.000 0.259 66 D C 0.125 176.531 176.300 0.177 0.000 1.296 66 D CA 0.870 54.958 54.000 0.147 0.000 0.931 66 D CB 0.279 41.197 40.800 0.198 0.000 1.067 66 D HN 0.649 nan 8.370 nan 0.000 0.503 67 G N 3.347 112.103 108.800 -0.074 0.000 2.352 67 G HA2 0.147 4.114 3.960 0.012 0.000 0.283 67 G HA3 0.147 4.114 3.960 0.012 0.000 0.283 67 G C -2.904 171.795 174.900 -0.335 0.000 1.308 67 G CA -0.908 43.927 45.100 -0.441 0.000 0.892 67 G HN 0.384 nan 8.290 nan 0.000 0.504 68 P HA 0.481 nan 4.420 nan 0.000 0.280 68 P C -1.314 175.488 177.300 -0.830 0.000 1.244 68 P CA -0.096 62.463 63.100 -0.901 0.000 0.784 68 P CB 0.601 31.927 31.700 -0.623 0.000 0.913 69 Y N 0.779 120.554 120.300 -0.874 0.000 2.304 69 Y HA 0.151 4.709 4.550 0.013 0.000 0.328 69 Y C 1.499 177.054 175.900 -0.575 0.000 1.123 69 Y CA -0.215 57.386 58.100 -0.831 0.000 1.218 69 Y CB 0.678 38.304 38.460 -1.389 0.000 1.207 69 Y HN 0.284 nan 8.280 nan 0.000 0.495 70 Q N 3.511 123.210 119.800 -0.168 0.000 2.492 70 Q HA 0.191 4.538 4.340 0.012 0.000 0.238 70 Q C -2.282 173.795 176.000 0.129 0.000 1.045 70 Q CA -2.057 53.724 55.803 -0.037 0.000 0.934 70 Q CB -0.016 28.697 28.738 -0.041 0.000 1.276 70 Q HN 0.399 nan 8.270 nan 0.000 0.521 71 P HA -0.032 nan 4.420 nan 0.000 0.263 71 P C -0.483 176.895 177.300 0.129 0.000 1.175 71 P CA 0.730 63.932 63.100 0.170 0.000 0.761 71 P CB 0.540 32.297 31.700 0.095 0.000 0.794 72 T N 1.345 115.980 114.554 0.135 0.000 2.769 72 T HA 0.505 4.863 4.350 0.012 0.000 0.306 72 T C -1.420 173.339 174.700 0.097 0.000 1.400 72 T CA -0.410 61.737 62.100 0.079 0.000 1.007 72 T CB 0.986 69.872 68.868 0.030 0.000 1.392 72 T HN 0.145 nan 8.240 nan 0.000 0.500 73 T N 2.942 117.560 114.554 0.108 0.000 2.812 73 T HA 0.796 5.153 4.350 0.012 0.000 0.282 73 T C -1.089 173.789 174.700 0.297 0.000 0.990 73 T CA -0.514 61.693 62.100 0.177 0.000 0.960 73 T CB 0.161 69.095 68.868 0.110 0.000 0.948 73 T HN 0.570 nan 8.240 nan 0.000 0.438 74 F N -0.498 119.436 119.950 -0.026 0.000 2.807 74 F HA 0.599 5.133 4.527 0.011 0.000 0.316 74 F C -1.562 174.211 175.800 -0.046 0.000 1.162 74 F CA -1.621 56.361 58.000 -0.031 0.000 0.910 74 F CB 1.358 40.339 39.000 -0.031 0.000 1.314 74 F HN 0.128 nan 8.300 nan 0.000 0.454 75 K N 2.828 123.118 120.400 -0.184 0.000 2.250 75 K HA 0.366 4.693 4.320 0.012 0.000 0.285 75 K C -2.646 173.571 176.600 -0.638 0.000 1.097 75 K CA -1.545 54.532 56.287 -0.351 0.000 0.913 75 K CB 0.784 33.188 32.500 -0.160 0.000 1.179 75 K HN 0.237 nan 8.250 nan 0.000 0.462 76 P HA 0.049 nan 4.420 nan 0.000 0.269 76 P C -2.434 174.664 177.300 -0.336 0.000 1.209 76 P CA -1.140 61.397 63.100 -0.939 0.000 0.776 76 P CB 0.030 31.268 31.700 -0.770 0.000 0.876 77 P HA 0.043 nan 4.420 nan 0.000 0.272 77 P C -0.417 176.913 177.300 0.049 0.000 1.223 77 P CA 0.037 63.139 63.100 0.003 0.000 0.784 77 P CB 0.488 32.241 31.700 0.088 0.000 0.923 78 N N 1.591 120.317 118.700 0.043 0.000 2.415 78 N HA 0.006 4.753 4.740 0.012 0.000 0.248 78 N C 0.696 176.259 175.510 0.088 0.000 1.271 78 N CA 0.406 53.478 53.050 0.038 0.000 0.913 78 N CB -0.392 38.102 38.487 0.012 0.000 1.129 78 N HN 0.504 nan 8.380 nan 0.000 0.444 79 D N -0.995 119.402 120.400 -0.005 0.000 3.059 79 D HA -0.206 4.441 4.640 0.012 0.000 0.208 79 D C -1.095 174.918 176.300 -0.478 0.000 1.079 79 D CA 1.000 54.871 54.000 -0.215 0.000 0.986 79 D CB -1.258 39.400 40.800 -0.237 0.000 1.090 79 D HN 0.478 nan 8.370 nan 0.000 0.428 80 Y N -0.848 119.402 120.300 -0.083 0.000 2.406 80 Y HA 0.414 4.971 4.550 0.011 0.000 0.340 80 Y C -0.053 175.830 175.900 -0.028 0.000 0.975 80 Y CA -1.054 57.043 58.100 -0.004 0.000 1.056 80 Y CB 0.832 39.328 38.460 0.060 0.000 1.210 80 Y HN -0.173 nan 8.280 nan 0.000 0.448 81 W N 4.944 126.359 121.300 0.192 0.000 2.253 81 W HA 0.412 5.080 4.660 0.014 0.000 0.322 81 W C -0.613 176.038 176.519 0.220 0.000 1.342 81 W CA -0.258 57.199 57.345 0.186 0.000 1.218 81 W CB 0.485 30.053 29.460 0.181 0.000 1.205 81 W HN 0.239 nan 8.180 nan 0.000 0.551 82 L N 5.748 127.220 121.223 0.415 0.000 2.265 82 L HA 0.328 4.675 4.340 0.012 0.000 0.288 82 L C -0.297 176.799 176.870 0.376 0.000 1.058 82 L CA -1.059 53.995 54.840 0.356 0.000 0.809 82 L CB 0.513 42.644 42.059 0.120 0.000 1.179 82 L HN 0.229 nan 8.230 nan 0.000 0.429 83 L N 6.070 127.525 121.223 0.386 0.000 2.283 83 L HA 0.501 4.848 4.340 0.012 0.000 0.281 83 L C -0.451 176.616 176.870 0.327 0.000 1.033 83 L CA 0.156 55.167 54.840 0.284 0.000 0.848 83 L CB 0.706 42.886 42.059 0.202 0.000 1.226 83 L HN 0.388 nan 8.230 nan 0.000 0.429 84 I N 4.036 124.737 120.570 0.218 0.000 2.354 84 I HA 0.380 4.557 4.170 0.012 0.000 0.292 84 I C 0.565 176.745 176.117 0.105 0.000 0.989 84 I CA -0.412 61.013 61.300 0.209 0.000 1.188 84 I CB 1.805 39.902 38.000 0.161 0.000 1.342 84 I HN 0.721 nan 8.210 nan 0.000 0.457 85 S N 4.004 119.784 115.700 0.133 0.000 2.624 85 S HA 0.480 4.958 4.470 0.012 0.000 0.263 85 S C -0.082 174.517 174.600 -0.003 0.000 1.287 85 S CA -0.556 57.672 58.200 0.045 0.000 0.990 85 S CB 1.634 64.889 63.200 0.092 0.000 0.950 85 S HN 0.587 nan 8.310 nan 0.000 0.561 86 S N 0.836 116.497 115.700 -0.065 0.000 2.776 86 S HA 0.381 4.858 4.470 0.012 0.000 0.284 86 S C -0.359 174.164 174.600 -0.128 0.000 1.160 86 S CA -0.770 57.406 58.200 -0.040 0.000 1.051 86 S CB 0.267 63.502 63.200 0.059 0.000 1.037 86 S HN 0.867 nan 8.310 nan 0.000 0.485 87 N N 2.946 121.607 118.700 -0.066 0.000 2.214 87 N HA 0.224 4.971 4.740 0.012 0.000 0.214 87 N C -0.105 175.384 175.510 -0.036 0.000 1.132 87 N CA -0.193 52.810 53.050 -0.078 0.000 0.856 87 N CB 0.987 39.465 38.487 -0.014 0.000 1.020 87 N HN 0.448 nan 8.380 nan 0.000 0.509 88 T N -0.239 114.303 114.554 -0.020 0.000 2.786 88 T HA 0.285 4.642 4.350 0.012 0.000 0.316 88 T C -1.655 173.181 174.700 0.227 0.000 1.503 88 T CA -0.812 61.365 62.100 0.128 0.000 1.019 88 T CB 0.711 69.662 68.868 0.138 0.000 1.415 88 T HN 0.330 nan 8.240 nan 0.000 0.496 89 N N 1.071 120.016 118.700 0.407 0.000 2.424 89 N HA 0.679 5.426 4.740 0.012 0.000 0.257 89 N C 0.728 176.402 175.510 0.273 0.000 1.250 89 N CA 0.723 54.032 53.050 0.432 0.000 0.946 89 N CB 0.364 39.058 38.487 0.344 0.000 1.175 89 N HN 1.298 nan 8.380 nan 0.000 0.477 90 G N -1.676 107.275 108.800 0.252 0.000 2.378 90 G HA2 -0.087 3.881 3.960 0.012 0.000 0.198 90 G HA3 -0.087 3.881 3.960 0.012 0.000 0.198 90 G C -1.443 173.465 174.900 0.013 0.000 1.223 90 G CA -0.326 44.914 45.100 0.234 0.000 1.088 90 G HN 0.743 nan 8.290 nan 0.000 0.530 91 V N 1.410 121.293 119.914 -0.051 0.000 2.470 91 V HA 0.328 4.455 4.120 0.012 0.000 0.276 91 V C 1.640 177.486 176.094 -0.414 0.000 1.040 91 V CA 0.325 62.433 62.300 -0.320 0.000 1.008 91 V CB 0.895 32.475 31.823 -0.404 0.000 0.990 91 V HN 0.828 nan 8.190 nan 0.000 0.477 92 V N 5.003 124.732 119.914 -0.309 0.000 2.426 92 V HA 0.085 4.212 4.120 0.012 0.000 0.242 92 V C 0.308 176.348 176.094 -0.089 0.000 1.036 92 V CA 1.217 63.441 62.300 -0.127 0.000 1.044 92 V CB -0.438 31.384 31.823 -0.002 0.000 0.688 92 V HN 0.953 nan 8.190 nan 0.000 0.462 93 Y N -1.337 118.826 120.300 -0.227 0.000 2.624 93 Y HA 0.749 5.306 4.550 0.011 0.000 0.334 93 Y C -1.296 174.527 175.900 -0.129 0.000 1.155 93 Y CA -2.106 55.930 58.100 -0.107 0.000 1.046 93 Y CB 0.968 39.432 38.460 0.007 0.000 1.316 93 Y HN 0.081 nan 8.280 nan 0.000 0.457 94 E N 1.431 121.782 120.200 0.251 0.000 2.244 94 E HA 0.538 4.895 4.350 0.012 0.000 0.260 94 E C -1.532 175.290 176.600 0.370 0.000 0.884 94 E CA -0.960 55.465 56.400 0.041 0.000 0.777 94 E CB 2.111 31.549 29.700 -0.437 0.000 1.197 94 E HN 0.606 nan 8.360 nan 0.000 0.416 95 S N 2.638 118.717 115.700 0.632 0.000 2.532 95 S HA 0.664 5.141 4.470 0.012 0.000 0.299 95 S C -0.984 173.926 174.600 0.516 0.000 1.105 95 S CA -0.330 58.186 58.200 0.526 0.000 1.018 95 S CB 1.611 65.121 63.200 0.516 0.000 1.021 95 S HN 0.434 nan 8.310 nan 0.000 0.483 96 T N 2.319 117.013 114.554 0.234 0.000 2.885 96 T HA 0.400 4.757 4.350 0.012 0.000 0.322 96 T C -0.471 174.092 174.700 -0.228 0.000 1.387 96 T CA -0.622 61.365 62.100 -0.188 0.000 1.041 96 T CB 0.897 69.231 68.868 -0.889 0.000 1.287 96 T HN 0.695 nan 8.240 nan 0.000 0.491 97 N N 1.846 120.326 118.700 -0.367 0.000 2.203 97 N HA 0.163 4.911 4.740 0.012 0.000 0.207 97 N C 0.313 175.588 175.510 -0.392 0.000 1.130 97 N CA -0.069 52.802 53.050 -0.297 0.000 0.861 97 N CB -0.643 37.722 38.487 -0.204 0.000 1.005 97 N HN 0.769 nan 8.380 nan 0.000 0.507 98 N N -1.297 116.964 118.700 -0.731 0.000 2.708 98 N HA -0.276 4.471 4.740 0.012 0.000 0.251 98 N C 0.093 175.437 175.510 -0.276 0.000 1.123 98 N CA 1.211 53.943 53.050 -0.529 0.000 0.739 98 N CB -1.023 37.378 38.487 -0.142 0.000 1.113 98 N HN 0.521 nan 8.380 nan 0.000 0.561 99 N N 0.010 118.472 118.700 -0.397 0.000 3.502 99 N HA 0.037 4.784 4.740 0.012 0.000 0.226 99 N C -0.011 175.558 175.510 0.099 0.000 1.133 99 N CA 1.271 54.289 53.050 -0.053 0.000 1.143 99 N CB 0.207 38.655 38.487 -0.066 0.000 1.346 99 N HN 0.182 nan 8.380 nan 0.000 0.720 100 D N -1.109 119.319 120.400 0.047 0.000 2.556 100 D HA 0.176 4.823 4.640 0.012 0.000 0.237 100 D C -0.785 175.707 176.300 0.320 0.000 1.296 100 D CA -0.301 53.827 54.000 0.214 0.000 0.807 100 D CB -0.382 40.513 40.800 0.157 0.000 1.084 100 D HN 0.213 nan 8.370 nan 0.000 0.510 101 F N 0.996 120.911 119.950 -0.059 0.000 2.653 101 F HA 0.499 5.031 4.527 0.009 0.000 0.327 101 F C -1.957 173.695 175.800 -0.248 0.000 1.195 101 F CA -0.627 57.388 58.000 0.024 0.000 0.993 101 F CB 1.350 40.376 39.000 0.043 0.000 1.259 101 F HN -0.140 nan 8.300 nan 0.000 0.478 102 W N 5.790 126.628 121.300 -0.770 0.000 2.830 102 W HA 0.434 5.098 4.660 0.006 0.000 0.335 102 W C -1.210 175.016 176.519 -0.489 0.000 1.043 102 W CA -0.776 56.212 57.345 -0.595 0.000 1.239 102 W CB 2.624 31.639 29.460 -0.741 0.000 1.378 102 W HN 0.317 nan 8.180 nan 0.000 0.456 103 T N 2.305 116.933 114.554 0.125 0.000 2.879 103 T HA 0.599 4.956 4.350 0.012 0.000 0.290 103 T C -0.510 174.443 174.700 0.422 0.000 0.993 103 T CA -0.339 61.931 62.100 0.283 0.000 0.975 103 T CB 1.769 70.786 68.868 0.248 0.000 0.981 103 T HN 0.404 nan 8.240 nan 0.000 0.439 104 A N 2.828 125.773 122.820 0.209 0.000 2.342 104 A HA 0.813 5.140 4.320 0.012 0.000 0.323 104 A C -0.533 176.859 177.584 -0.320 0.000 1.125 104 A CA -0.633 51.326 52.037 -0.129 0.000 0.785 104 A CB 1.080 19.927 19.000 -0.255 0.000 1.221 104 A HN 0.663 nan 8.150 nan 0.000 0.463 105 V N 3.893 123.461 119.914 -0.577 0.000 2.394 105 V HA 0.335 4.462 4.120 0.012 0.000 0.282 105 V C -0.575 175.326 176.094 -0.322 0.000 1.031 105 V CA -0.437 61.603 62.300 -0.434 0.000 0.881 105 V CB 1.169 32.648 31.823 -0.573 0.000 0.982 105 V HN 0.677 nan 8.190 nan 0.000 0.451 106 I N 4.289 124.720 120.570 -0.231 0.000 2.378 106 I HA 0.596 4.773 4.170 0.012 0.000 0.291 106 I C 0.493 176.602 176.117 -0.013 0.000 0.992 106 I CA -0.893 60.237 61.300 -0.283 0.000 1.154 106 I CB 1.433 39.063 38.000 -0.617 0.000 1.315 106 I HN 0.662 nan 8.210 nan 0.000 0.448 107 A N 6.887 129.727 122.820 0.034 0.000 2.290 107 A HA 0.736 5.064 4.320 0.012 0.000 0.310 107 A C -0.520 177.139 177.584 0.125 0.000 1.202 107 A CA -0.410 51.649 52.037 0.037 0.000 0.837 107 A CB 0.712 19.850 19.000 0.231 0.000 1.139 107 A HN 0.444 nan 8.150 nan 0.000 0.509 108 V N 4.248 124.186 119.914 0.039 0.000 2.531 108 V HA 0.308 4.436 4.120 0.012 0.000 0.301 108 V C 0.217 176.071 176.094 -0.400 0.000 1.034 108 V CA -0.841 61.443 62.300 -0.026 0.000 0.865 108 V CB 1.556 33.453 31.823 0.123 0.000 0.995 108 V HN 1.070 nan 8.190 nan 0.000 0.424 109 E N 5.574 125.307 120.200 -0.778 0.000 2.409 109 E HA 0.256 4.613 4.350 0.012 0.000 0.257 109 E C -2.679 173.379 176.600 -0.903 0.000 1.150 109 E CA -1.791 53.659 56.400 -1.584 0.000 0.942 109 E CB 0.190 29.191 29.700 -1.165 0.000 0.979 109 E HN 0.308 nan 8.360 nan 0.000 0.447 110 P HA -0.066 nan 4.420 nan 0.000 0.268 110 P C -0.754 176.317 177.300 -0.382 0.000 1.208 110 P CA 0.521 63.247 63.100 -0.623 0.000 0.777 110 P CB 0.052 31.417 31.700 -0.559 0.000 0.875 111 H N -1.984 116.991 119.070 -0.157 0.000 2.750 111 H HA -0.118 4.445 4.556 0.012 0.000 0.327 111 H C -0.697 174.572 175.328 -0.098 0.000 1.199 111 H CA 0.095 56.082 56.048 -0.102 0.000 1.149 111 H CB -2.313 27.399 29.762 -0.084 0.000 1.543 111 H HN 0.097 nan 8.280 nan 0.000 0.427 112 V N 1.467 121.364 119.914 -0.028 0.000 2.350 112 V HA 0.163 4.290 4.120 0.012 0.000 0.276 112 V C 0.846 176.937 176.094 -0.004 0.000 1.028 112 V CA -0.324 61.959 62.300 -0.028 0.000 0.860 112 V CB 1.858 33.645 31.823 -0.060 0.000 0.990 112 V HN 0.431 nan 8.190 nan 0.000 0.453 113 S N 3.371 119.073 115.700 0.002 0.000 2.572 113 S HA 0.150 4.627 4.470 0.012 0.000 0.279 113 S C 0.164 174.763 174.600 -0.002 0.000 1.341 113 S CA -0.261 57.941 58.200 0.004 0.000 1.043 113 S CB 0.694 63.895 63.200 0.001 0.000 0.887 113 S HN 0.819 nan 8.310 nan 0.000 0.516 114 Q N 1.777 121.576 119.800 -0.000 0.000 2.320 114 Q HA 0.124 4.471 4.340 0.012 0.000 0.311 114 Q C -0.142 175.855 176.000 -0.005 0.000 1.083 114 Q CA 1.039 56.840 55.803 -0.003 0.000 1.001 114 Q CB -0.062 28.676 28.738 -0.000 0.000 1.074 114 Q HN 0.641 nan 8.270 nan 0.000 0.379 115 T N 3.866 118.416 114.554 -0.006 0.000 2.830 115 T HA 0.314 4.671 4.350 0.012 0.000 0.322 115 T C -1.570 173.128 174.700 -0.004 0.000 1.501 115 T CA -0.894 61.200 62.100 -0.008 0.000 1.036 115 T CB 0.814 69.674 68.868 -0.013 0.000 1.379 115 T HN 0.683 nan 8.240 nan 0.000 0.493 116 N N 2.556 121.248 118.700 -0.013 0.000 2.422 116 N HA 0.343 5.090 4.740 0.012 0.000 0.264 116 N C -0.740 174.745 175.510 -0.042 0.000 1.063 116 N CA 0.005 53.046 53.050 -0.016 0.000 0.959 116 N CB 0.414 38.883 38.487 -0.030 0.000 1.087 116 N HN 0.493 nan 8.380 nan 0.000 0.483 117 R N 2.167 122.644 120.500 -0.038 0.000 2.670 117 R HA 0.275 4.622 4.340 0.012 0.000 0.289 117 R C -0.571 175.543 176.300 -0.312 0.000 0.965 117 R CA -0.749 55.236 56.100 -0.192 0.000 0.899 117 R CB 2.205 32.397 30.300 -0.180 0.000 1.173 117 R HN 0.562 nan 8.270 nan 0.000 0.456 118 Q N 2.126 121.635 119.800 -0.486 0.000 2.309 118 Q HA 0.444 4.791 4.340 0.012 0.000 0.264 118 Q C -1.616 174.006 176.000 -0.630 0.000 1.008 118 Q CA -0.599 54.984 55.803 -0.367 0.000 0.853 118 Q CB 1.363 29.995 28.738 -0.176 0.000 1.314 118 Q HN 0.540 nan 8.270 nan 0.000 0.448 119 Y N 1.334 121.695 120.300 0.102 0.000 2.588 119 Y HA 0.476 5.033 4.550 0.011 0.000 0.343 119 Y C -0.574 175.365 175.900 0.064 0.000 1.065 119 Y CA -1.005 57.138 58.100 0.072 0.000 1.038 119 Y CB 1.574 40.066 38.460 0.053 0.000 1.297 119 Y HN 0.464 nan 8.280 nan 0.000 0.467 120 I N 4.002 124.696 120.570 0.207 0.000 2.304 120 I HA 0.293 4.470 4.170 0.012 0.000 0.291 120 I C -0.983 175.193 176.117 0.097 0.000 1.018 120 I CA -0.241 61.145 61.300 0.143 0.000 1.260 120 I CB 0.472 38.542 38.000 0.117 0.000 1.390 120 I HN 0.290 nan 8.210 nan 0.000 0.475 121 L N 7.428 128.711 121.223 0.100 0.000 2.319 121 L HA 0.427 4.774 4.340 0.012 0.000 0.281 121 L C -0.454 176.556 176.870 0.233 0.000 1.005 121 L CA -0.796 54.045 54.840 0.002 0.000 0.828 121 L CB 0.819 42.857 42.059 -0.035 0.000 1.227 121 L HN 0.568 nan 8.230 nan 0.000 0.415 122 F N 2.524 122.609 119.950 0.225 0.000 3.048 122 F HA -0.262 4.272 4.527 0.011 0.000 0.269 122 F C 1.486 177.402 175.800 0.192 0.000 0.960 122 F CA 0.906 59.056 58.000 0.250 0.000 0.909 122 F CB -1.804 37.417 39.000 0.368 0.000 0.837 122 F HN 0.895 nan 8.300 nan 0.000 0.768 123 G N -0.872 108.066 108.800 0.230 0.000 2.179 123 G HA2 -0.297 3.670 3.960 0.012 0.000 0.260 123 G HA3 -0.297 3.670 3.960 0.012 0.000 0.260 123 G C 0.005 174.998 174.900 0.156 0.000 0.977 123 G CA 0.251 45.455 45.100 0.174 0.000 0.641 123 G HN 0.545 nan 8.290 nan 0.000 0.533 124 E N 0.809 121.121 120.200 0.188 0.000 2.171 124 E HA 0.310 4.667 4.350 0.012 0.000 0.271 124 E C -0.394 176.288 176.600 0.137 0.000 0.916 124 E CA -0.867 55.626 56.400 0.154 0.000 0.774 124 E CB 0.789 30.599 29.700 0.183 0.000 1.128 124 E HN 0.232 nan 8.360 nan 0.000 0.403 125 N N 3.654 122.409 118.700 0.091 0.000 2.452 125 N HA 0.062 4.809 4.740 0.012 0.000 0.266 125 N C -0.678 174.865 175.510 0.054 0.000 1.209 125 N CA 0.438 53.529 53.050 0.069 0.000 0.929 125 N CB 0.602 39.109 38.487 0.033 0.000 1.063 125 N HN 0.178 nan 8.380 nan 0.000 0.472 126 K N 2.498 122.941 120.400 0.071 0.000 2.427 126 K HA 0.320 4.648 4.320 0.012 0.000 0.252 126 K C -0.281 176.259 176.600 -0.100 0.000 0.931 126 K CA -0.525 55.744 56.287 -0.031 0.000 0.793 126 K CB 2.497 35.030 32.500 0.055 0.000 1.211 126 K HN 0.466 nan 8.250 nan 0.000 0.426 127 Q N 1.683 121.294 119.800 -0.315 0.000 2.235 127 Q HA 0.585 4.932 4.340 0.012 0.000 0.256 127 Q C -0.873 174.760 176.000 -0.610 0.000 0.951 127 Q CA -0.666 54.974 55.803 -0.272 0.000 0.890 127 Q CB 1.331 29.968 28.738 -0.168 0.000 1.279 127 Q HN 0.339 nan 8.270 nan 0.000 0.444 128 F N 0.248 120.219 119.950 0.035 0.000 2.599 128 F HA 0.334 4.867 4.527 0.011 0.000 0.311 128 F C -0.008 175.785 175.800 -0.012 0.000 1.076 128 F CA -1.159 56.856 58.000 0.024 0.000 0.937 128 F CB 1.465 40.493 39.000 0.048 0.000 1.282 128 F HN 0.331 nan 8.300 nan 0.000 0.460 129 N N 1.752 120.540 118.700 0.147 0.000 2.408 129 N HA 0.425 5.172 4.740 0.012 0.000 0.257 129 N C -1.061 174.467 175.510 0.030 0.000 1.064 129 N CA 0.009 53.096 53.050 0.061 0.000 0.952 129 N CB 1.621 40.126 38.487 0.029 0.000 1.093 129 N HN 0.247 nan 8.380 nan 0.000 0.490 130 V N 1.615 121.530 119.914 0.001 0.000 2.604 130 V HA 0.477 4.604 4.120 0.012 0.000 0.305 130 V C -0.000 176.061 176.094 -0.054 0.000 1.043 130 V CA -0.739 61.517 62.300 -0.073 0.000 0.888 130 V CB 2.285 34.091 31.823 -0.029 0.000 0.995 130 V HN 0.612 nan 8.190 nan 0.000 0.429 131 E N 3.297 123.456 120.200 -0.069 0.000 2.352 131 E HA 0.470 4.827 4.350 0.012 0.000 0.280 131 E C -1.736 174.887 176.600 0.040 0.000 0.930 131 E CA -0.675 55.718 56.400 -0.011 0.000 0.765 131 E CB 2.128 31.829 29.700 0.002 0.000 1.219 131 E HN 0.640 nan 8.360 nan 0.000 0.434 132 N N 3.301 122.015 118.700 0.024 0.000 2.581 132 N HA 0.230 4.978 4.740 0.012 0.000 0.279 132 N C -0.888 174.602 175.510 -0.034 0.000 1.124 132 N CA -0.386 52.673 53.050 0.014 0.000 0.833 132 N CB 0.908 39.371 38.487 -0.039 0.000 1.338 132 N HN 0.462 nan 8.380 nan 0.000 0.533 133 N N 0.152 118.850 118.700 -0.004 0.000 2.515 133 N HA -0.040 4.708 4.740 0.012 0.000 0.185 133 N C 0.296 175.796 175.510 -0.017 0.000 1.109 133 N CA 0.261 53.323 53.050 0.021 0.000 0.903 133 N CB 0.152 38.661 38.487 0.036 0.000 0.969 133 N HN 0.668 nan 8.380 nan 0.000 0.450 134 S N 0.281 115.897 115.700 -0.140 0.000 2.713 134 S HA 0.202 4.680 4.470 0.012 0.000 0.283 134 S C 0.739 175.034 174.600 -0.508 0.000 1.161 134 S CA -0.700 57.386 58.200 -0.190 0.000 0.999 134 S CB 1.585 64.712 63.200 -0.122 0.000 1.039 134 S HN 0.145 nan 8.310 nan 0.000 0.548 135 D N -0.329 119.881 120.400 -0.317 0.000 2.349 135 D HA 0.086 4.733 4.640 0.012 0.000 0.224 135 D C 0.081 176.267 176.300 -0.191 0.000 1.029 135 D CA 0.363 54.181 54.000 -0.303 0.000 0.879 135 D CB -0.133 40.678 40.800 0.017 0.000 0.906 135 D HN 0.465 nan 8.370 nan 0.000 0.528 136 K N -0.392 119.913 120.400 -0.159 0.000 2.166 136 K HA 0.322 4.649 4.320 0.012 0.000 0.245 136 K C -0.635 175.907 176.600 -0.096 0.000 0.967 136 K CA -0.958 55.313 56.287 -0.027 0.000 0.863 136 K CB 1.198 33.713 32.500 0.026 0.000 1.107 136 K HN -0.098 nan 8.250 nan 0.000 0.436 137 W N 1.891 123.121 121.300 -0.116 0.000 2.137 137 W HA 0.104 4.771 4.660 0.012 0.000 0.344 137 W C 0.290 176.590 176.519 -0.365 0.000 1.286 137 W CA 0.228 57.420 57.345 -0.256 0.000 1.240 137 W CB 0.379 29.687 29.460 -0.253 0.000 1.141 137 W HN 0.190 nan 8.180 nan 0.000 0.579 138 K N 2.296 122.482 120.400 -0.356 0.000 2.324 138 K HA 0.475 4.803 4.320 0.012 0.000 0.253 138 K C -1.513 174.590 176.600 -0.828 0.000 0.932 138 K CA -0.935 55.025 56.287 -0.544 0.000 0.799 138 K CB 1.451 33.576 32.500 -0.626 0.000 1.154 138 K HN 0.160 nan 8.250 nan 0.000 0.425 139 F N 3.030 122.786 119.950 -0.324 0.000 2.382 139 F HA 0.379 4.912 4.527 0.012 0.000 0.361 139 F C -0.563 175.065 175.800 -0.287 0.000 1.109 139 F CA -0.733 57.160 58.000 -0.178 0.000 1.031 139 F CB 0.638 39.606 39.000 -0.054 0.000 1.234 139 F HN 0.328 nan 8.300 nan 0.000 0.445 140 F N 1.797 121.758 119.950 0.018 0.000 2.405 140 F HA 0.324 4.858 4.527 0.011 0.000 0.355 140 F C 0.538 176.294 175.800 -0.073 0.000 1.121 140 F CA -0.824 57.153 58.000 -0.038 0.000 1.112 140 F CB 0.900 39.819 39.000 -0.136 0.000 1.126 140 F HN 0.367 nan 8.300 nan 0.000 0.481 141 E N 4.407 124.693 120.200 0.144 0.000 2.180 141 E HA 0.242 4.599 4.350 0.012 0.000 0.283 141 E C -0.547 176.123 176.600 0.116 0.000 1.061 141 E CA -0.425 56.032 56.400 0.096 0.000 0.861 141 E CB 0.737 30.519 29.700 0.136 0.000 1.056 141 E HN 0.338 nan 8.360 nan 0.000 0.407 142 M N 3.927 123.563 119.600 0.060 0.000 2.101 142 M HA 0.326 4.813 4.480 0.012 0.000 0.340 142 M C -0.760 175.773 176.300 0.388 0.000 1.057 142 M CA -0.699 54.673 55.300 0.119 0.000 0.984 142 M CB 0.055 32.524 32.600 -0.219 0.000 1.560 142 M HN 0.397 nan 8.290 nan 0.000 0.435 143 F N 4.789 124.906 119.950 0.278 0.000 2.480 143 F HA 0.690 5.225 4.527 0.014 0.000 0.329 143 F C -0.425 175.429 175.800 0.089 0.000 1.091 143 F CA -0.551 57.553 58.000 0.173 0.000 0.972 143 F CB 1.213 40.223 39.000 0.016 0.000 1.150 143 F HN 0.586 nan 8.300 nan 0.000 0.467 144 K N 2.859 122.639 120.400 -1.033 0.000 2.477 144 K HA 0.711 5.038 4.320 0.012 0.000 0.255 144 K C -0.431 175.361 176.600 -1.347 0.000 0.952 144 K CA -0.913 54.694 56.287 -1.134 0.000 0.826 144 K CB 1.926 33.693 32.500 -1.222 0.000 1.331 144 K HN 0.671 nan 8.250 nan 0.000 0.437 145 G N 0.275 108.661 108.800 -0.689 0.000 3.192 145 G HA2 0.183 4.150 3.960 0.012 0.000 0.239 145 G HA3 0.183 4.150 3.960 0.012 0.000 0.239 145 G C -0.440 174.448 174.900 -0.020 0.000 1.084 145 G CA 0.114 45.102 45.100 -0.186 0.000 0.784 145 G HN 0.762 nan 8.290 nan 0.000 0.540 146 S N -1.945 113.546 115.700 -0.348 0.000 2.588 146 S HA 0.482 4.960 4.470 0.012 0.000 0.269 146 S C 0.667 174.678 174.600 -0.983 0.000 1.157 146 S CA 0.346 58.339 58.200 -0.345 0.000 0.824 146 S CB 1.295 64.383 63.200 -0.187 0.000 1.126 146 S HN 0.038 nan 8.310 nan 0.000 0.464 147 S N 0.100 115.371 115.700 -0.715 0.000 2.399 147 S HA -0.107 4.370 4.470 0.012 0.000 0.231 147 S C 1.031 175.247 174.600 -0.640 0.000 1.022 147 S CA 1.365 59.090 58.200 -0.790 0.000 0.983 147 S CB -0.442 62.649 63.200 -0.181 0.000 0.803 147 S HN 0.643 nan 8.310 nan 0.000 0.480 148 Q N 0.470 120.002 119.800 -0.446 0.000 2.282 148 Q HA 0.300 4.647 4.340 0.012 0.000 0.206 148 Q C 0.994 176.783 176.000 -0.352 0.000 0.878 148 Q CA 0.217 55.825 55.803 -0.325 0.000 0.944 148 Q CB 0.140 28.760 28.738 -0.196 0.000 1.100 148 Q HN 0.524 nan 8.270 nan 0.000 0.509 149 G N 1.101 109.620 108.800 -0.469 0.000 2.684 149 G HA2 0.142 4.109 3.960 0.012 0.000 0.255 149 G HA3 0.142 4.109 3.960 0.012 0.000 0.255 149 G C -0.301 174.333 174.900 -0.443 0.000 1.219 149 G CA -0.330 44.526 45.100 -0.407 0.000 0.901 149 G HN -0.007 nan 8.290 nan 0.000 0.548 150 D N -0.612 119.601 120.400 -0.312 0.000 2.193 150 D HA 0.316 4.963 4.640 0.012 0.000 0.249 150 D C -0.263 175.885 176.300 -0.252 0.000 1.034 150 D CA 0.012 53.878 54.000 -0.224 0.000 0.902 150 D CB 1.360 42.111 40.800 -0.081 0.000 1.182 150 D HN 0.126 nan 8.370 nan 0.000 0.436 151 F N 0.936 120.885 119.950 -0.000 0.000 2.429 151 F HA 0.179 4.713 4.527 0.011 0.000 0.348 151 F C 1.323 177.203 175.800 0.133 0.000 1.109 151 F CA 0.077 58.125 58.000 0.080 0.000 1.232 151 F CB 0.842 39.977 39.000 0.225 0.000 1.157 151 F HN 0.136 nan 8.300 nan 0.000 0.564 152 S N 2.041 117.944 115.700 0.338 0.000 2.570 152 S HA 0.310 4.787 4.470 0.012 0.000 0.286 152 S C -0.886 173.853 174.600 0.232 0.000 1.099 152 S CA -1.223 57.127 58.200 0.250 0.000 0.913 152 S CB 1.549 64.860 63.200 0.184 0.000 1.085 152 S HN 0.706 nan 8.310 nan 0.000 0.480 153 N N 0.855 119.654 118.700 0.164 0.000 2.415 153 N HA 0.110 4.858 4.740 0.012 0.000 0.250 153 N C 0.939 176.540 175.510 0.153 0.000 1.127 153 N CA -0.295 52.845 53.050 0.150 0.000 0.945 153 N CB 0.438 39.005 38.487 0.134 0.000 1.196 153 N HN 0.700 nan 8.380 nan 0.000 0.499 154 R N 3.121 123.711 120.500 0.150 0.000 2.100 154 R HA 0.021 4.368 4.340 0.012 0.000 0.220 154 R C 0.170 176.513 176.300 0.072 0.000 1.091 154 R CA 1.057 57.207 56.100 0.084 0.000 0.986 154 R CB 0.287 30.603 30.300 0.027 0.000 0.888 154 R HN 0.698 nan 8.270 nan 0.000 0.444 155 R N -2.048 118.519 120.500 0.112 0.000 2.741 155 R HA 0.365 4.712 4.340 0.012 0.000 0.276 155 R C -1.702 174.690 176.300 0.154 0.000 1.028 155 R CA -0.941 55.238 56.100 0.132 0.000 0.865 155 R CB 1.373 31.712 30.300 0.065 0.000 1.268 155 R HN -0.128 nan 8.270 nan 0.000 0.475 156 T N 1.336 115.980 114.554 0.150 0.000 2.993 156 T HA 0.413 4.770 4.350 0.012 0.000 0.312 156 T C -1.711 173.023 174.700 0.057 0.000 1.115 156 T CA -0.720 61.388 62.100 0.014 0.000 1.027 156 T CB 1.739 70.536 68.868 -0.118 0.000 1.116 156 T HN 0.482 nan 8.240 nan 0.000 0.464 157 L N 2.960 124.216 121.223 0.054 0.000 2.287 157 L HA 0.654 5.001 4.340 0.012 0.000 0.287 157 L C -0.347 176.577 176.870 0.090 0.000 1.022 157 L CA 0.133 55.048 54.840 0.125 0.000 0.814 157 L CB 1.318 43.504 42.059 0.211 0.000 1.217 157 L HN 0.643 nan 8.230 nan 0.000 0.420 158 T N 3.652 118.231 114.554 0.043 0.000 2.743 158 T HA 0.571 4.928 4.350 0.012 0.000 0.292 158 T C -0.508 174.253 174.700 0.102 0.000 0.972 158 T CA -0.326 61.790 62.100 0.026 0.000 0.967 158 T CB 0.781 69.632 68.868 -0.028 0.000 0.926 158 T HN 0.630 nan 8.240 nan 0.000 0.459 159 S N 1.487 117.299 115.700 0.187 0.000 2.546 159 S HA 0.418 4.896 4.470 0.012 0.000 0.272 159 S C 0.951 175.692 174.600 0.235 0.000 1.140 159 S CA -0.541 57.780 58.200 0.203 0.000 0.920 159 S CB 1.395 64.745 63.200 0.249 0.000 1.083 159 S HN 0.624 nan 8.310 nan 0.000 0.476 160 S N 3.271 119.061 115.700 0.151 0.000 2.558 160 S HA 0.141 4.618 4.470 0.012 0.000 0.217 160 S C 0.716 175.386 174.600 0.117 0.000 0.975 160 S CA 0.006 58.300 58.200 0.156 0.000 0.912 160 S CB -0.316 62.943 63.200 0.099 0.000 0.776 160 S HN 0.693 nan 8.310 nan 0.000 0.526 161 N N 1.606 120.354 118.700 0.079 0.000 2.294 161 N HA 0.191 4.938 4.740 0.012 0.000 0.186 161 N C -0.198 175.287 175.510 -0.040 0.000 1.107 161 N CA 0.079 53.135 53.050 0.010 0.000 0.884 161 N CB -0.017 38.460 38.487 -0.017 0.000 1.030 161 N HN 0.386 nan 8.380 nan 0.000 0.482 162 R N 0.181 120.673 120.500 -0.014 0.000 3.532 162 R HA -0.125 4.222 4.340 0.012 0.000 0.284 162 R C -0.985 175.129 176.300 -0.310 0.000 1.140 162 R CA 0.441 56.471 56.100 -0.117 0.000 0.768 162 R CB -2.193 27.972 30.300 -0.224 0.000 1.252 162 R HN 0.191 nan 8.270 nan 0.000 0.454 163 L N 0.287 121.309 121.223 -0.335 0.000 2.385 163 L HA 0.701 5.048 4.340 0.012 0.000 0.273 163 L C 0.417 177.077 176.870 -0.351 0.000 0.990 163 L CA -1.172 53.497 54.840 -0.285 0.000 0.821 163 L CB 2.074 44.038 42.059 -0.158 0.000 1.279 163 L HN -0.042 nan 8.230 nan 0.000 0.412 164 V N -0.776 118.985 119.914 -0.255 0.000 3.019 164 V HA 1.032 5.160 4.120 0.012 0.000 0.317 164 V C -0.058 176.100 176.094 0.108 0.000 1.094 164 V CA -0.480 61.769 62.300 -0.085 0.000 1.000 164 V CB 1.788 33.577 31.823 -0.056 0.000 1.060 164 V HN 0.747 nan 8.190 nan 0.000 0.443 165 G N 2.254 111.230 108.800 0.294 0.000 2.542 165 G HA2 0.677 4.644 3.960 0.012 0.000 0.311 165 G HA3 0.677 4.644 3.960 0.012 0.000 0.311 165 G C -1.156 174.160 174.900 0.694 0.000 1.298 165 G CA -0.701 44.705 45.100 0.511 0.000 0.973 165 G HN 0.837 nan 8.290 nan 0.000 0.487 166 M N 2.604 122.576 119.600 0.621 0.000 2.224 166 M HA 0.533 5.020 4.480 0.012 0.000 0.281 166 M C -2.290 174.052 176.300 0.069 0.000 1.025 166 M CA -0.922 54.570 55.300 0.320 0.000 0.954 166 M CB 1.727 34.363 32.600 0.061 0.000 1.639 166 M HN 0.517 nan 8.290 nan 0.000 0.461 167 L N 5.199 126.247 121.223 -0.291 0.000 2.385 167 L HA 0.598 4.946 4.340 0.012 0.000 0.273 167 L C -1.166 175.586 176.870 -0.197 0.000 0.990 167 L CA -0.120 54.379 54.840 -0.568 0.000 0.821 167 L CB 1.752 42.868 42.059 -1.570 0.000 1.279 167 L HN 0.677 nan 8.230 nan 0.000 0.412 168 K N 5.123 125.436 120.400 -0.145 0.000 2.262 168 K HA 0.480 4.807 4.320 0.012 0.000 0.282 168 K C -1.761 174.868 176.600 0.048 0.000 1.066 168 K CA -0.305 55.944 56.287 -0.064 0.000 0.901 168 K CB 1.004 33.425 32.500 -0.132 0.000 1.089 168 K HN 0.573 nan 8.250 nan 0.000 0.476 169 Y N 0.058 120.381 120.300 0.039 0.000 2.424 169 Y HA 0.314 4.872 4.550 0.013 0.000 0.323 169 Y C 0.114 176.126 175.900 0.185 0.000 1.174 169 Y CA -0.270 57.846 58.100 0.027 0.000 1.060 169 Y CB 1.752 40.104 38.460 -0.179 0.000 1.314 169 Y HN 0.757 nan 8.280 nan 0.000 0.439 170 G N 3.238 111.520 108.800 -0.863 0.000 2.338 170 G HA2 0.136 4.104 3.960 0.012 0.000 0.296 170 G HA3 0.136 4.104 3.960 0.012 0.000 0.296 170 G C 1.064 175.833 174.900 -0.219 0.000 1.040 170 G CA 1.126 45.812 45.100 -0.690 0.000 1.004 170 G HN 2.296 nan 8.290 nan 0.000 0.509 171 G N -1.641 107.044 108.800 -0.192 0.000 2.155 171 G HA2 -0.251 3.716 3.960 0.012 0.000 0.257 171 G HA3 -0.251 3.716 3.960 0.012 0.000 0.257 171 G C 0.360 175.158 174.900 -0.170 0.000 0.983 171 G CA 1.250 46.260 45.100 -0.150 0.000 0.676 171 G HN 1.210 nan 8.290 nan 0.000 0.528 172 R N -1.480 118.918 120.500 -0.170 0.000 2.774 172 R HA 0.601 4.948 4.340 0.012 0.000 0.272 172 R C -0.995 175.112 176.300 -0.322 0.000 1.000 172 R CA -0.893 54.999 56.100 -0.348 0.000 0.906 172 R CB 2.255 32.143 30.300 -0.687 0.000 1.227 172 R HN 0.088 nan 8.270 nan 0.000 0.468 173 V N 1.868 121.529 119.914 -0.423 0.000 2.398 173 V HA 0.387 4.515 4.120 0.012 0.000 0.286 173 V C -1.053 174.876 176.094 -0.275 0.000 1.026 173 V CA -0.588 61.553 62.300 -0.265 0.000 0.868 173 V CB 0.901 32.541 31.823 -0.304 0.000 0.982 173 V HN 0.581 nan 8.190 nan 0.000 0.443 174 W N 3.122 124.348 121.300 -0.123 0.000 2.606 174 W HA 0.754 5.421 4.660 0.011 0.000 0.332 174 W C 0.416 176.996 176.519 0.101 0.000 1.052 174 W CA -0.483 56.830 57.345 -0.054 0.000 1.223 174 W CB 1.693 31.071 29.460 -0.136 0.000 1.383 174 W HN 0.665 nan 8.180 nan 0.000 0.524 175 T N -1.581 113.215 114.554 0.404 0.000 2.778 175 T HA 0.729 5.087 4.350 0.012 0.000 0.293 175 T C -1.389 173.501 174.700 0.318 0.000 1.144 175 T CA -0.923 61.470 62.100 0.489 0.000 1.010 175 T CB 1.455 70.553 68.868 0.383 0.000 1.325 175 T HN 0.058 nan 8.240 nan 0.000 0.515 176 F N 1.470 121.614 119.950 0.322 0.000 2.443 176 F HA 0.678 5.212 4.527 0.012 0.000 0.335 176 F C 0.758 176.724 175.800 0.276 0.000 1.104 176 F CA -0.297 57.849 58.000 0.244 0.000 1.013 176 F CB 1.470 40.533 39.000 0.104 0.000 1.136 176 F HN 1.014 nan 8.300 nan 0.000 0.470 177 H N 0.049 119.260 119.070 0.236 0.000 2.931 177 H HA 0.905 5.468 4.556 0.013 0.000 0.331 177 H C 0.180 175.587 175.328 0.132 0.000 1.273 177 H CA -0.888 55.256 56.048 0.159 0.000 1.171 177 H CB 1.752 31.580 29.762 0.109 0.000 1.898 177 H HN 0.891 nan 8.280 nan 0.000 0.562 178 G N 0.035 108.737 108.800 -0.164 0.000 2.466 178 G HA2 -0.161 3.807 3.960 0.012 0.000 0.218 178 G HA3 -0.161 3.807 3.960 0.012 0.000 0.218 178 G C -0.898 173.973 174.900 -0.048 0.000 1.237 178 G CA -0.039 44.935 45.100 -0.210 0.000 0.954 178 G HN 0.963 nan 8.290 nan 0.000 0.580 179 E N 0.336 120.515 120.200 -0.035 0.000 2.246 179 E HA 0.560 4.917 4.350 0.012 0.000 0.266 179 E C 0.639 177.245 176.600 0.010 0.000 0.880 179 E CA -0.021 56.378 56.400 -0.002 0.000 0.762 179 E CB 1.153 30.847 29.700 -0.009 0.000 1.180 179 E HN 0.957 nan 8.360 nan 0.000 0.416 180 T N 1.723 116.292 114.554 0.024 0.000 2.932 180 T HA 0.184 4.541 4.350 0.012 0.000 0.312 180 T C -1.583 173.122 174.700 0.009 0.000 1.071 180 T CA -1.079 61.030 62.100 0.015 0.000 1.128 180 T CB 1.006 69.885 68.868 0.019 0.000 0.984 180 T HN 0.354 nan 8.240 nan 0.000 0.549 181 P HA 0.243 nan 4.420 nan 0.000 0.249 181 P C 0.213 177.507 177.300 -0.009 0.000 1.544 181 P CA -0.292 62.800 63.100 -0.012 0.000 0.932 181 P CB 0.230 31.920 31.700 -0.018 0.000 1.524 182 R N -0.381 120.121 120.500 0.002 0.000 2.662 182 R HA 0.396 4.744 4.340 0.012 0.000 0.396 182 R C 0.524 176.840 176.300 0.026 0.000 1.096 182 R CA -0.513 55.593 56.100 0.009 0.000 1.081 182 R CB 0.546 30.846 30.300 0.001 0.000 1.382 182 R HN 0.089 nan 8.270 nan 0.000 0.580 183 A N 1.540 124.391 122.820 0.052 0.000 2.483 183 A HA 0.326 4.653 4.320 0.012 0.000 0.238 183 A C 0.700 178.419 177.584 0.224 0.000 1.070 183 A CA 0.341 52.447 52.037 0.115 0.000 0.770 183 A CB 0.252 19.348 19.000 0.159 0.000 1.008 183 A HN 0.333 nan 8.150 nan 0.000 0.497 184 T N -1.253 113.424 114.554 0.205 0.000 2.887 184 T HA 0.714 5.071 4.350 0.012 0.000 0.292 184 T C 0.064 174.809 174.700 0.075 0.000 1.087 184 T CA -0.041 62.152 62.100 0.155 0.000 1.009 184 T CB 1.020 69.943 68.868 0.093 0.000 1.203 184 T HN 1.155 nan 8.240 nan 0.000 0.518 185 T N -0.245 114.214 114.554 -0.158 0.000 2.868 185 T HA 0.600 4.957 4.350 0.012 0.000 0.292 185 T C -0.691 174.053 174.700 0.072 0.000 1.028 185 T CA -0.414 61.554 62.100 -0.220 0.000 1.059 185 T CB 0.950 69.710 68.868 -0.180 0.000 0.991 185 T HN 0.826 nan 8.240 nan 0.000 0.531 186 D N -0.953 119.473 120.400 0.042 0.000 2.596 186 D HA 0.616 5.263 4.640 0.012 0.000 0.262 186 D C -1.211 175.042 176.300 -0.078 0.000 1.210 186 D CA -0.371 53.578 54.000 -0.084 0.000 0.873 186 D CB 2.318 42.850 40.800 -0.446 0.000 1.408 186 D HN 0.864 nan 8.370 nan 0.000 0.441 187 S N -0.529 115.010 115.700 -0.269 0.000 2.607 187 S HA 0.855 5.332 4.470 0.012 0.000 0.273 187 S C -1.318 173.046 174.600 -0.392 0.000 1.148 187 S CA -0.716 57.174 58.200 -0.516 0.000 0.833 187 S CB 1.586 64.009 63.200 -1.296 0.000 1.130 187 S HN 0.230 nan 8.310 nan 0.000 0.470 188 S N 1.410 116.888 115.700 -0.370 0.000 2.538 188 S HA 0.577 5.054 4.470 0.012 0.000 0.288 188 S C -0.971 173.487 174.600 -0.237 0.000 1.108 188 S CA -0.904 57.157 58.200 -0.230 0.000 0.971 188 S CB 1.074 64.246 63.200 -0.046 0.000 1.041 188 S HN 0.695 nan 8.310 nan 0.000 0.483 189 N N 1.690 120.286 118.700 -0.175 0.000 2.513 189 N HA 0.491 5.238 4.740 0.012 0.000 0.274 189 N C -0.172 175.310 175.510 -0.048 0.000 1.189 189 N CA 0.018 52.983 53.050 -0.141 0.000 0.975 189 N CB 1.348 39.772 38.487 -0.107 0.000 1.157 189 N HN 0.574 nan 8.380 nan 0.000 0.465 190 T N -1.482 113.022 114.554 -0.083 0.000 2.894 190 T HA 0.582 4.940 4.350 0.012 0.000 0.309 190 T C 0.014 174.678 174.700 -0.059 0.000 1.208 190 T CA -0.594 61.481 62.100 -0.041 0.000 1.016 190 T CB 1.117 69.908 68.868 -0.128 0.000 1.192 190 T HN 0.379 nan 8.240 nan 0.000 0.491 191 A N 1.987 124.790 122.820 -0.028 0.000 2.218 191 A HA 0.330 4.657 4.320 0.012 0.000 0.209 191 A C 0.720 178.270 177.584 -0.055 0.000 1.168 191 A CA 0.408 52.423 52.037 -0.037 0.000 0.804 191 A CB -0.073 18.919 19.000 -0.014 0.000 0.834 191 A HN 0.673 nan 8.150 nan 0.000 0.482 192 D N -0.855 119.501 120.400 -0.074 0.000 2.849 192 D HA 0.201 4.849 4.640 0.012 0.000 0.314 192 D C 0.609 176.829 176.300 -0.133 0.000 1.210 192 D CA -0.390 53.557 54.000 -0.089 0.000 0.756 192 D CB 0.067 40.823 40.800 -0.073 0.000 1.222 192 D HN 0.018 nan 8.370 nan 0.000 0.521 193 L N 1.652 122.785 121.223 -0.148 0.000 2.017 193 L HA -0.020 4.327 4.340 0.012 0.000 0.208 193 L C 1.446 178.212 176.870 -0.174 0.000 1.073 193 L CA 1.798 56.522 54.840 -0.192 0.000 0.745 193 L CB -0.414 41.538 42.059 -0.178 0.000 0.894 193 L HN 0.144 nan 8.230 nan 0.000 0.432 194 N N 0.118 118.738 118.700 -0.133 0.000 2.223 194 N HA -0.142 4.605 4.740 0.012 0.000 0.185 194 N C 1.324 176.762 175.510 -0.121 0.000 1.016 194 N CA 1.139 54.119 53.050 -0.117 0.000 0.863 194 N CB -0.563 37.871 38.487 -0.087 0.000 0.983 194 N HN 0.421 nan 8.380 nan 0.000 0.429 195 N N 0.650 119.279 118.700 -0.118 0.000 2.521 195 N HA 0.053 4.800 4.740 0.012 0.000 0.188 195 N C -0.038 175.392 175.510 -0.133 0.000 1.146 195 N CA 0.039 53.022 53.050 -0.111 0.000 0.893 195 N CB 0.287 38.717 38.487 -0.096 0.000 0.975 195 N HN 0.323 nan 8.380 nan 0.000 0.451 196 I N 0.961 121.431 120.570 -0.166 0.000 2.581 196 I HA -0.065 4.112 4.170 0.012 0.000 0.285 196 I C 0.759 176.782 176.117 -0.157 0.000 1.129 196 I CA 0.339 61.538 61.300 -0.169 0.000 1.397 196 I CB 0.314 38.165 38.000 -0.248 0.000 1.399 196 I HN -0.105 nan 8.210 nan 0.000 0.537 197 S N 7.374 123.014 115.700 -0.100 0.000 2.578 197 S HA 0.712 5.189 4.470 0.012 0.000 0.301 197 S C -0.670 173.915 174.600 -0.025 0.000 1.091 197 S CA -0.695 57.453 58.200 -0.087 0.000 1.032 197 S CB 1.422 64.605 63.200 -0.027 0.000 1.064 197 S HN 0.518 nan 8.310 nan 0.000 0.508 198 I N 3.804 124.344 120.570 -0.049 0.000 2.582 198 I HA 0.527 4.704 4.170 0.012 0.000 0.292 198 I C -1.512 174.656 176.117 0.086 0.000 1.066 198 I CA -1.116 60.190 61.300 0.009 0.000 1.053 198 I CB 1.513 39.417 38.000 -0.161 0.000 1.241 198 I HN 0.658 nan 8.210 nan 0.000 0.421 199 I N 8.245 128.902 120.570 0.146 0.000 2.307 199 I HA 0.363 4.541 4.170 0.012 0.000 0.289 199 I C -0.473 175.790 176.117 0.243 0.000 1.021 199 I CA -0.395 61.001 61.300 0.160 0.000 1.224 199 I CB 0.993 39.083 38.000 0.149 0.000 1.376 199 I HN 0.352 nan 8.210 nan 0.000 0.470 200 I N 5.819 126.489 120.570 0.166 0.000 2.321 200 I HA 0.205 4.382 4.170 0.012 0.000 0.291 200 I C 1.011 177.278 176.117 0.249 0.000 0.998 200 I CA -0.404 60.999 61.300 0.172 0.000 1.227 200 I CB 0.970 38.907 38.000 -0.104 0.000 1.368 200 I HN 0.635 nan 8.210 nan 0.000 0.466 201 H N 3.256 122.388 119.070 0.102 0.000 2.553 201 H HA 0.233 4.796 4.556 0.011 0.000 0.265 201 H C 0.142 175.528 175.328 0.096 0.000 0.964 201 H CA -0.133 55.969 56.048 0.090 0.000 1.156 201 H CB 0.747 30.558 29.762 0.081 0.000 1.411 201 H HN 0.498 nan 8.280 nan 0.000 0.558 202 S N 0.009 115.849 115.700 0.235 0.000 2.627 202 S HA 0.181 4.658 4.470 0.012 0.000 0.283 202 S C -0.370 174.358 174.600 0.214 0.000 1.127 202 S CA -0.940 57.366 58.200 0.177 0.000 0.863 202 S CB 2.866 66.153 63.200 0.145 0.000 1.121 202 S HN 0.224 nan 8.310 nan 0.000 0.479 203 E N 0.650 120.929 120.200 0.132 0.000 2.418 203 E HA 0.389 4.746 4.350 0.012 0.000 0.261 203 E C -0.820 175.860 176.600 0.134 0.000 1.070 203 E CA 0.290 56.729 56.400 0.064 0.000 0.931 203 E CB 0.373 30.015 29.700 -0.096 0.000 0.954 203 E HN 0.479 nan 8.360 nan 0.000 0.439 204 F N -0.790 119.023 119.950 -0.227 0.000 2.711 204 F HA 0.574 5.108 4.527 0.013 0.000 0.313 204 F C -1.614 173.951 175.800 -0.392 0.000 1.141 204 F CA -1.189 56.700 58.000 -0.186 0.000 0.941 204 F CB 0.930 39.941 39.000 0.018 0.000 1.349 204 F HN 0.234 nan 8.300 nan 0.000 0.464 205 Y N 1.157 121.584 120.300 0.212 0.000 2.562 205 Y HA 0.763 5.321 4.550 0.013 0.000 0.343 205 Y C -0.482 175.582 175.900 0.274 0.000 1.025 205 Y CA -1.430 56.752 58.100 0.137 0.000 1.082 205 Y CB 2.053 40.509 38.460 -0.006 0.000 1.264 205 Y HN 0.504 nan 8.280 nan 0.000 0.478 206 I N 3.423 124.222 120.570 0.381 0.000 2.418 206 I HA 0.461 4.638 4.170 0.012 0.000 0.287 206 I C -1.057 175.265 176.117 0.342 0.000 1.008 206 I CA -0.455 61.044 61.300 0.332 0.000 1.104 206 I CB 1.440 39.531 38.000 0.151 0.000 1.264 206 I HN 0.390 nan 8.210 nan 0.000 0.438 207 I N 7.741 128.556 120.570 0.410 0.000 2.466 207 I HA 0.379 4.556 4.170 0.012 0.000 0.289 207 I C -2.370 173.999 176.117 0.420 0.000 1.026 207 I CA -2.146 59.376 61.300 0.369 0.000 1.078 207 I CB 2.423 40.604 38.000 0.302 0.000 1.249 207 I HN 0.225 nan 8.210 nan 0.000 0.429 208 P HA 0.067 nan 4.420 nan 0.000 0.269 208 P C 0.451 177.789 177.300 0.064 0.000 1.215 208 P CA -0.271 62.846 63.100 0.028 0.000 0.780 208 P CB 0.773 32.462 31.700 -0.019 0.000 0.898 209 R N 2.001 122.421 120.500 -0.134 0.000 2.139 209 R HA -0.159 4.188 4.340 0.012 0.000 0.243 209 R C 1.834 178.114 176.300 -0.033 0.000 1.145 209 R CA 2.267 58.319 56.100 -0.081 0.000 0.976 209 R CB -0.596 29.475 30.300 -0.382 0.000 0.866 209 R HN 0.598 nan 8.270 nan 0.000 0.449 210 S N -0.532 115.119 115.700 -0.081 0.000 2.515 210 S HA -0.084 4.394 4.470 0.012 0.000 0.231 210 S C 1.042 175.637 174.600 -0.009 0.000 0.987 210 S CA 0.528 58.692 58.200 -0.059 0.000 0.936 210 S CB 0.189 63.349 63.200 -0.067 0.000 0.766 210 S HN 0.477 nan 8.310 nan 0.000 0.528 211 Q N 0.433 120.254 119.800 0.036 0.000 2.225 211 Q HA 0.290 4.637 4.340 0.012 0.000 0.259 211 Q C 1.095 177.112 176.000 0.028 0.000 0.872 211 Q CA -0.222 55.605 55.803 0.039 0.000 1.042 211 Q CB 0.321 29.100 28.738 0.068 0.000 1.142 211 Q HN 0.689 nan 8.270 nan 0.000 0.463 212 E N 1.045 121.264 120.200 0.031 0.000 2.118 212 E HA -0.229 4.128 4.350 0.012 0.000 0.195 212 E C 1.770 178.315 176.600 -0.092 0.000 0.992 212 E CA 1.739 58.107 56.400 -0.053 0.000 0.804 212 E CB 0.219 29.954 29.700 0.057 0.000 0.741 212 E HN 0.413 nan 8.360 nan 0.000 0.458 213 S N 0.479 116.146 115.700 -0.055 0.000 2.383 213 S HA -0.188 4.289 4.470 0.012 0.000 0.229 213 S C 1.807 176.333 174.600 -0.122 0.000 1.030 213 S CA 1.173 59.331 58.200 -0.071 0.000 1.002 213 S CB -0.239 62.927 63.200 -0.058 0.000 0.829 213 S HN 0.212 nan 8.310 nan 0.000 0.467 214 K N 0.303 120.637 120.400 -0.109 0.000 2.026 214 K HA -0.050 4.277 4.320 0.012 0.000 0.208 214 K C 2.606 179.120 176.600 -0.143 0.000 1.048 214 K CA 1.218 57.416 56.287 -0.149 0.000 0.929 214 K CB -0.786 31.700 32.500 -0.024 0.000 0.713 214 K HN 0.505 nan 8.250 nan 0.000 0.439 215 C N 2.208 121.443 119.300 -0.110 0.000 2.398 215 C HA -0.157 4.310 4.460 0.012 0.000 0.276 215 C C 2.639 177.383 174.990 -0.410 0.000 1.222 215 C CA 1.188 60.078 59.018 -0.214 0.000 1.746 215 C CB -1.229 26.217 27.740 -0.491 0.000 2.039 215 C HN 0.529 nan 8.230 nan 0.000 0.470 216 N N 0.602 119.079 118.700 -0.372 0.000 2.061 216 N HA -0.178 4.569 4.740 0.012 0.000 0.193 216 N C 1.657 176.983 175.510 -0.307 0.000 1.030 216 N CA 2.174 55.011 53.050 -0.354 0.000 0.856 216 N CB -0.520 37.941 38.487 -0.042 0.000 1.023 216 N HN 0.695 nan 8.380 nan 0.000 0.424 217 E N -0.943 119.086 120.200 -0.285 0.000 2.085 217 E HA -0.192 4.165 4.350 0.012 0.000 0.194 217 E C 1.940 178.337 176.600 -0.337 0.000 0.994 217 E CA 1.396 57.603 56.400 -0.322 0.000 0.801 217 E CB -0.235 29.218 29.700 -0.411 0.000 0.743 217 E HN 0.562 nan 8.360 nan 0.000 0.453 218 Y N 0.293 120.455 120.300 -0.230 0.000 2.220 218 Y HA -0.168 4.390 4.550 0.012 0.000 0.291 218 Y C 2.326 178.073 175.900 -0.254 0.000 1.129 218 Y CA 0.266 58.229 58.100 -0.229 0.000 1.161 218 Y CB -0.004 38.311 38.460 -0.242 0.000 0.997 218 Y HN 0.049 nan 8.280 nan 0.000 0.522 219 I N 0.453 120.893 120.570 -0.218 0.000 2.208 219 I HA -0.334 3.843 4.170 0.012 0.000 0.245 219 I C 1.540 177.542 176.117 -0.191 0.000 1.097 219 I CA 1.667 62.780 61.300 -0.312 0.000 1.363 219 I CB -0.799 36.783 38.000 -0.697 0.000 1.051 219 I HN 0.401 nan 8.210 nan 0.000 0.413 220 N N 0.665 119.257 118.700 -0.180 0.000 2.405 220 N HA -0.039 4.708 4.740 0.012 0.000 0.175 220 N C 0.970 176.435 175.510 -0.075 0.000 1.051 220 N CA 0.653 53.640 53.050 -0.105 0.000 0.899 220 N CB 0.079 38.509 38.487 -0.095 0.000 1.000 220 N HN 0.491 nan 8.380 nan 0.000 0.451 221 N N -0.818 117.830 118.700 -0.087 0.000 2.145 221 N HA 0.264 5.011 4.740 0.012 0.000 0.219 221 N C 0.290 175.779 175.510 -0.035 0.000 1.266 221 N CA 0.360 53.371 53.050 -0.064 0.000 0.902 221 N CB 1.834 40.266 38.487 -0.092 0.000 1.078 221 N HN 0.076 nan 8.380 nan 0.000 0.513 222 G N 0.662 109.452 108.800 -0.017 0.000 2.756 222 G HA2 -0.196 3.772 3.960 0.012 0.000 0.678 222 G HA3 -0.196 3.772 3.960 0.012 0.000 0.678 222 G C -0.585 174.370 174.900 0.092 0.000 1.349 222 G CA -0.811 44.297 45.100 0.014 0.000 0.847 222 G HN 0.064 nan 8.290 nan 0.000 0.548 223 L N 0.000 121.248 121.223 0.041 0.000 2.949 223 L HA 0.000 4.347 4.340 0.012 0.000 0.249 223 L CA 0.000 54.856 54.840 0.026 0.000 0.813 223 L CB 0.000 41.969 42.059 -0.150 0.000 0.961 223 L HN 0.000 nan 8.230 nan 0.000 0.502