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 1ayy_1_C DATA FIRST_RESID 2 DATA SEQUENCE TNKPIVLSTW NFGLHANVEA WKVLSKGGKA LDAVEKGVRL VEDDPTERSV DATA SEQUENCE GYGGRPDRDG RVTLDACIMD ENYNIGSVAC MEHIKNPISV ARAVMEKTPH DATA SEQUENCE VMLVGDGALE FALSQGFKKE NLLTAESEKE WKEWLKTSQY 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.713 174.700 0.022 0.000 1.109 2 T CA 0.000 62.108 62.100 0.014 0.000 1.349 2 T CB 0.000 68.875 68.868 0.012 0.000 0.612 3 N N 3.620 122.334 118.700 0.024 0.000 2.448 3 N HA 0.308 5.049 4.740 0.002 0.000 0.250 3 N C -0.349 175.193 175.510 0.053 0.000 1.136 3 N CA -0.251 52.821 53.050 0.037 0.000 0.953 3 N CB 0.175 38.679 38.487 0.029 0.000 1.251 3 N HN 0.606 nan 8.380 nan 0.000 0.502 4 K N 2.584 123.024 120.400 0.066 0.000 2.562 4 K HA 0.503 4.824 4.320 0.002 0.000 0.267 4 K C -3.041 173.608 176.600 0.083 0.000 0.938 4 K CA -1.280 55.053 56.287 0.076 0.000 0.840 4 K CB 1.031 33.554 32.500 0.039 0.000 1.390 4 K HN 0.099 nan 8.250 nan 0.000 0.428 5 P HA 0.469 nan 4.420 nan 0.000 0.276 5 P C -0.921 176.566 177.300 0.313 0.000 1.261 5 P CA -0.676 62.496 63.100 0.120 0.000 0.800 5 P CB 0.580 32.261 31.700 -0.032 0.000 1.066 6 I N -1.351 119.383 120.570 0.274 0.000 2.785 6 I HA 0.408 4.580 4.170 0.002 0.000 0.293 6 I C -1.853 174.369 176.117 0.175 0.000 1.446 6 I CA -0.841 60.601 61.300 0.237 0.000 1.028 6 I CB 2.010 40.074 38.000 0.106 0.000 1.349 6 I HN 0.069 nan 8.210 nan 0.000 0.438 7 V N 6.524 126.518 119.914 0.133 0.000 2.656 7 V HA 0.611 4.733 4.120 0.002 0.000 0.307 7 V C -0.890 175.215 176.094 0.020 0.000 1.051 7 V CA -0.716 61.639 62.300 0.091 0.000 0.893 7 V CB 1.715 33.620 31.823 0.136 0.000 0.999 7 V HN 0.447 nan 8.190 nan 0.000 0.426 8 L N 2.767 123.996 121.223 0.010 0.000 2.341 8 L HA 0.718 5.060 4.340 0.002 0.000 0.278 8 L C -0.024 176.834 176.870 -0.019 0.000 1.005 8 L CA 0.170 54.996 54.840 -0.023 0.000 0.818 8 L CB 1.778 43.819 42.059 -0.030 0.000 1.259 8 L HN 0.812 nan 8.230 nan 0.000 0.418 9 S N 0.899 116.572 115.700 -0.045 0.000 2.548 9 S HA 0.573 5.044 4.470 0.002 0.000 0.286 9 S C -0.189 174.351 174.600 -0.100 0.000 1.098 9 S CA -0.419 57.759 58.200 -0.036 0.000 0.930 9 S CB 2.258 65.452 63.200 -0.010 0.000 1.070 9 S HN 0.557 nan 8.310 nan 0.000 0.480 10 T N 2.487 116.990 114.554 -0.085 0.000 2.856 10 T HA 0.411 4.763 4.350 0.002 0.000 0.292 10 T C -0.665 173.874 174.700 -0.268 0.000 0.980 10 T CA 0.375 62.361 62.100 -0.190 0.000 1.091 10 T CB -0.164 68.651 68.868 -0.089 0.000 0.936 10 T HN 0.624 nan 8.240 nan 0.000 0.503 11 W N 1.258 122.325 121.300 -0.389 0.000 3.078 11 W HA -0.313 4.348 4.660 0.001 0.000 0.258 11 W C 1.452 177.553 176.519 -0.696 0.000 0.587 11 W CA -0.253 56.726 57.345 -0.610 0.000 0.459 11 W CB -0.577 28.308 29.460 -0.958 0.000 2.859 11 W HN 0.708 nan 8.180 nan 0.000 0.416 12 N N 0.349 118.936 118.700 -0.187 0.000 2.094 12 N HA -0.197 4.545 4.740 0.002 0.000 0.191 12 N C 1.291 176.674 175.510 -0.212 0.000 1.023 12 N CA 2.434 55.387 53.050 -0.162 0.000 0.857 12 N CB -0.485 38.000 38.487 -0.003 0.000 1.013 12 N HN 0.427 nan 8.380 nan 0.000 0.426 13 F N 0.402 120.402 119.950 0.083 0.000 2.494 13 F HA 0.201 4.730 4.527 0.003 0.000 0.298 13 F C 2.270 178.097 175.800 0.044 0.000 1.106 13 F CA 0.336 58.388 58.000 0.086 0.000 1.452 13 F CB -1.155 37.921 39.000 0.126 0.000 1.085 13 F HN -0.153 nan 8.300 nan 0.000 0.569 14 G N 1.033 109.763 108.800 -0.117 0.000 2.443 14 G HA2 -0.186 3.776 3.960 0.002 0.000 0.219 14 G HA3 -0.186 3.776 3.960 0.002 0.000 0.219 14 G C 1.530 176.399 174.900 -0.052 0.000 1.131 14 G CA 0.695 45.778 45.100 -0.027 0.000 0.775 14 G HN 0.388 nan 8.290 nan 0.000 0.547 15 L N 0.370 121.489 121.223 -0.173 0.000 2.046 15 L HA -0.050 4.291 4.340 0.002 0.000 0.208 15 L C 2.655 179.439 176.870 -0.142 0.000 1.077 15 L CA 1.600 56.309 54.840 -0.219 0.000 0.747 15 L CB -0.410 41.438 42.059 -0.353 0.000 0.896 15 L HN 0.275 nan 8.230 nan 0.000 0.432 16 H N -1.250 117.863 119.070 0.070 0.000 2.436 16 H HA 0.148 4.705 4.556 0.002 0.000 0.294 16 H C 2.124 177.508 175.328 0.093 0.000 1.048 16 H CA 1.035 57.131 56.048 0.081 0.000 1.353 16 H CB -0.410 29.412 29.762 0.100 0.000 1.414 16 H HN 0.430 nan 8.280 nan 0.000 0.536 17 A N 0.977 123.922 122.820 0.209 0.000 2.014 17 A HA -0.133 4.189 4.320 0.002 0.000 0.218 17 A C 2.226 179.890 177.584 0.132 0.000 1.163 17 A CA 1.168 53.309 52.037 0.173 0.000 0.652 17 A CB -0.569 18.544 19.000 0.188 0.000 0.808 17 A HN 0.464 nan 8.150 nan 0.000 0.449 18 N N -0.219 118.537 118.700 0.094 0.000 2.188 18 N HA -0.100 4.641 4.740 0.002 0.000 0.184 18 N C 1.527 177.113 175.510 0.127 0.000 1.018 18 N CA 1.158 54.255 53.050 0.078 0.000 0.858 18 N CB -0.094 38.387 38.487 -0.010 0.000 0.989 18 N HN 0.280 nan 8.380 nan 0.000 0.426 19 V N 1.586 121.572 119.914 0.119 0.000 2.407 19 V HA -0.164 3.957 4.120 0.002 0.000 0.248 19 V C 2.129 178.338 176.094 0.192 0.000 1.055 19 V CA 1.503 63.896 62.300 0.155 0.000 1.049 19 V CB -0.387 31.517 31.823 0.135 0.000 0.662 19 V HN 0.255 nan 8.190 nan 0.000 0.455 20 E N 0.380 120.674 120.200 0.158 0.000 2.106 20 E HA -0.111 4.240 4.350 0.002 0.000 0.192 20 E C 2.337 179.019 176.600 0.137 0.000 0.984 20 E CA 1.472 57.952 56.400 0.133 0.000 0.806 20 E CB -0.428 29.340 29.700 0.114 0.000 0.750 20 E HN 0.570 nan 8.360 nan 0.000 0.458 21 A N 0.664 123.580 122.820 0.160 0.000 1.968 21 A HA -0.129 4.192 4.320 0.002 0.000 0.217 21 A C 2.056 179.761 177.584 0.202 0.000 1.169 21 A CA 0.735 52.865 52.037 0.155 0.000 0.638 21 A CB -0.970 18.123 19.000 0.155 0.000 0.812 21 A HN 0.446 nan 8.150 nan 0.000 0.446 22 W N 1.252 122.567 121.300 0.024 0.000 2.363 22 W HA -0.159 4.502 4.660 0.002 0.000 0.296 22 W C 1.656 178.186 176.519 0.017 0.000 1.212 22 W CA 1.662 59.018 57.345 0.018 0.000 1.260 22 W CB -0.073 29.398 29.460 0.019 0.000 1.131 22 W HN 0.330 nan 8.180 nan 0.000 0.530 23 K N -0.172 120.302 120.400 0.123 0.000 2.160 23 K HA -0.208 4.114 4.320 0.002 0.000 0.206 23 K C 1.641 178.196 176.600 -0.075 0.000 1.047 23 K CA 1.696 57.991 56.287 0.014 0.000 0.930 23 K CB -0.431 32.103 32.500 0.057 0.000 0.720 23 K HN 0.127 nan 8.250 nan 0.000 0.450 24 V N 1.226 121.103 119.914 -0.062 0.000 2.374 24 V HA -0.141 3.981 4.120 0.002 0.000 0.241 24 V C 2.184 178.178 176.094 -0.166 0.000 1.034 24 V CA 1.084 63.335 62.300 -0.081 0.000 1.037 24 V CB -0.343 31.463 31.823 -0.028 0.000 0.682 24 V HN 0.197 nan 8.190 nan 0.000 0.463 25 L N 1.209 122.307 121.223 -0.209 0.000 2.042 25 L HA -0.173 4.169 4.340 0.002 0.000 0.210 25 L C 2.699 179.225 176.870 -0.574 0.000 1.076 25 L CA 1.963 56.611 54.840 -0.320 0.000 0.749 25 L CB -0.708 41.203 42.059 -0.248 0.000 0.893 25 L HN 0.561 nan 8.230 nan 0.000 0.432 26 S N -0.852 114.298 115.700 -0.917 0.000 2.469 26 S HA -0.151 4.321 4.470 0.002 0.000 0.238 26 S C 1.598 175.945 174.600 -0.421 0.000 0.998 26 S CA 0.799 58.442 58.200 -0.928 0.000 0.957 26 S CB -0.217 62.316 63.200 -1.111 0.000 0.764 26 S HN 0.401 nan 8.310 nan 0.000 0.514 27 K N 0.600 120.819 120.400 -0.301 0.000 2.440 27 K HA 0.299 4.621 4.320 0.002 0.000 0.206 27 K C 0.831 177.347 176.600 -0.140 0.000 1.025 27 K CA 0.289 56.471 56.287 -0.174 0.000 1.135 27 K CB 0.278 32.703 32.500 -0.125 0.000 0.856 27 K HN 0.500 nan 8.250 nan 0.000 0.502 28 G N 1.450 110.150 108.800 -0.167 0.000 2.160 28 G HA2 -0.239 3.723 3.960 0.002 0.000 0.244 28 G HA3 -0.239 3.723 3.960 0.002 0.000 0.244 28 G C 0.347 175.191 174.900 -0.093 0.000 1.022 28 G CA -0.030 44.999 45.100 -0.118 0.000 0.741 28 G HN 0.466 nan 8.290 nan 0.000 0.508 29 G N -0.673 108.065 108.800 -0.104 0.000 2.537 29 G HA2 0.526 4.488 3.960 0.002 0.000 0.273 29 G HA3 0.526 4.488 3.960 0.002 0.000 0.273 29 G C 0.269 175.137 174.900 -0.055 0.000 1.189 29 G CA -0.409 44.648 45.100 -0.070 0.000 0.881 29 G HN 0.454 nan 8.290 nan 0.000 0.535 30 K N -0.066 120.314 120.400 -0.035 0.000 2.436 30 K HA 0.246 4.568 4.320 0.002 0.000 0.275 30 K C 1.398 177.988 176.600 -0.017 0.000 0.999 30 K CA 0.362 56.635 56.287 -0.024 0.000 0.980 30 K CB 1.010 33.501 32.500 -0.014 0.000 0.919 30 K HN 0.453 nan 8.250 nan 0.000 0.484 31 A N 3.541 126.353 122.820 -0.014 0.000 2.015 31 A HA -0.133 4.189 4.320 0.002 0.000 0.219 31 A C 1.783 179.372 177.584 0.007 0.000 1.163 31 A CA 1.046 53.082 52.037 -0.002 0.000 0.646 31 A CB -0.319 18.678 19.000 -0.005 0.000 0.806 31 A HN 0.711 nan 8.150 nan 0.000 0.448 32 L N -0.021 121.204 121.223 0.003 0.000 2.056 32 L HA -0.114 4.227 4.340 0.002 0.000 0.207 32 L C 1.401 178.284 176.870 0.022 0.000 1.078 32 L CA 2.388 57.235 54.840 0.011 0.000 0.749 32 L CB -0.554 41.510 42.059 0.008 0.000 0.901 32 L HN 0.302 nan 8.230 nan 0.000 0.433 33 D N -0.211 120.199 120.400 0.017 0.000 2.224 33 D HA -0.048 4.593 4.640 0.002 0.000 0.205 33 D C 2.146 178.463 176.300 0.028 0.000 0.965 33 D CA 1.241 55.254 54.000 0.022 0.000 0.852 33 D CB 0.029 40.835 40.800 0.011 0.000 0.947 33 D HN 0.509 nan 8.370 nan 0.000 0.494 34 A N 0.967 123.803 122.820 0.026 0.000 1.872 34 A HA -0.104 4.218 4.320 0.002 0.000 0.214 34 A C 2.459 180.080 177.584 0.060 0.000 1.187 34 A CA 1.696 53.758 52.037 0.042 0.000 0.614 34 A CB -0.749 18.274 19.000 0.038 0.000 0.826 34 A HN 0.212 nan 8.150 nan 0.000 0.442 35 V N -1.996 117.950 119.914 0.053 0.000 2.548 35 V HA -0.169 3.952 4.120 0.002 0.000 0.249 35 V C 2.064 178.196 176.094 0.062 0.000 1.055 35 V CA 2.314 64.650 62.300 0.059 0.000 1.065 35 V CB -0.804 31.047 31.823 0.047 0.000 0.681 35 V HN 0.630 nan 8.190 nan 0.000 0.462 36 E N 0.861 121.094 120.200 0.056 0.000 2.047 36 E HA -0.222 4.129 4.350 0.002 0.000 0.191 36 E C 2.285 178.925 176.600 0.066 0.000 0.987 36 E CA 1.514 57.950 56.400 0.060 0.000 0.799 36 E CB -0.073 29.662 29.700 0.059 0.000 0.752 36 E HN 0.671 nan 8.360 nan 0.000 0.449 37 K N -0.292 120.146 120.400 0.063 0.000 2.097 37 K HA -0.080 4.241 4.320 0.002 0.000 0.205 37 K C 2.157 178.804 176.600 0.078 0.000 1.050 37 K CA 0.937 57.262 56.287 0.065 0.000 0.938 37 K CB -0.249 32.285 32.500 0.057 0.000 0.718 37 K HN 0.179 nan 8.250 nan 0.000 0.442 38 G N 1.388 110.240 108.800 0.086 0.000 2.459 38 G HA2 -0.252 3.710 3.960 0.002 0.000 0.217 38 G HA3 -0.252 3.710 3.960 0.002 0.000 0.217 38 G C 1.618 176.585 174.900 0.111 0.000 1.183 38 G CA 1.400 46.562 45.100 0.104 0.000 0.776 38 G HN 0.269 nan 8.290 nan 0.000 0.552 39 V N -1.609 118.366 119.914 0.101 0.000 2.809 39 V HA 0.123 4.245 4.120 0.002 0.000 0.256 39 V C 2.487 178.632 176.094 0.085 0.000 1.080 39 V CA 1.589 63.952 62.300 0.104 0.000 1.102 39 V CB -0.534 31.345 31.823 0.092 0.000 0.705 39 V HN 0.270 nan 8.190 nan 0.000 0.475 40 R N -0.188 120.358 120.500 0.078 0.000 2.120 40 R HA -0.044 4.298 4.340 0.002 0.000 0.234 40 R C 2.266 178.606 176.300 0.067 0.000 1.123 40 R CA 1.799 57.940 56.100 0.069 0.000 0.975 40 R CB -0.495 29.846 30.300 0.069 0.000 0.866 40 R HN 0.560 nan 8.270 nan 0.000 0.446 41 L N 0.453 121.723 121.223 0.078 0.000 2.083 41 L HA -0.139 4.203 4.340 0.002 0.000 0.209 41 L C 1.865 178.778 176.870 0.071 0.000 1.083 41 L CA 1.405 56.292 54.840 0.077 0.000 0.752 41 L CB 0.028 42.145 42.059 0.097 0.000 0.899 41 L HN -0.092 nan 8.230 nan 0.000 0.433 42 V N -0.831 119.127 119.914 0.072 0.000 2.871 42 V HA -0.140 3.982 4.120 0.002 0.000 0.256 42 V C 2.265 178.351 176.094 -0.013 0.000 1.082 42 V CA 1.413 63.724 62.300 0.017 0.000 1.105 42 V CB -0.567 31.264 31.823 0.013 0.000 0.713 42 V HN 0.472 nan 8.190 nan 0.000 0.473 43 E N 0.051 120.268 120.200 0.028 0.000 2.112 43 E HA -0.142 4.209 4.350 0.002 0.000 0.190 43 E C 1.657 178.311 176.600 0.089 0.000 0.979 43 E CA 1.067 57.491 56.400 0.040 0.000 0.814 43 E CB -0.032 29.695 29.700 0.045 0.000 0.762 43 E HN 0.563 nan 8.360 nan 0.000 0.460 44 D N 0.901 121.351 120.400 0.083 0.000 2.277 44 D HA -0.078 4.563 4.640 0.002 0.000 0.208 44 D C 0.174 176.584 176.300 0.183 0.000 0.962 44 D CA 0.657 54.720 54.000 0.105 0.000 0.865 44 D CB -0.209 40.623 40.800 0.054 0.000 0.939 44 D HN 0.020 nan 8.370 nan 0.000 0.510 45 D N 0.979 121.445 120.400 0.110 0.000 2.338 45 D HA 0.035 4.676 4.640 0.002 0.000 0.255 45 D C -1.471 174.843 176.300 0.023 0.000 1.237 45 D CA -1.822 52.221 54.000 0.071 0.000 0.883 45 D CB 1.526 42.333 40.800 0.012 0.000 1.087 45 D HN -0.035 nan 8.370 nan 0.000 0.485 46 P HA -0.072 nan 4.420 nan 0.000 0.229 46 P C 0.920 178.094 177.300 -0.209 0.000 1.160 46 P CA 0.648 63.569 63.100 -0.299 0.000 0.777 46 P CB 0.315 31.774 31.700 -0.401 0.000 0.814 47 T N -0.681 113.805 114.554 -0.114 0.000 3.023 47 T HA -0.052 4.300 4.350 0.002 0.000 0.266 47 T C 0.780 175.410 174.700 -0.116 0.000 1.093 47 T CA 0.904 62.947 62.100 -0.095 0.000 1.129 47 T CB -0.324 68.513 68.868 -0.052 0.000 0.899 47 T HN 0.036 nan 8.240 nan 0.000 0.491 48 E N 1.879 121.991 120.200 -0.147 0.000 1.986 48 E HA 0.193 4.544 4.350 0.002 0.000 0.264 48 E C 0.245 176.711 176.600 -0.223 0.000 1.023 48 E CA -0.364 55.900 56.400 -0.226 0.000 0.834 48 E CB 0.119 29.632 29.700 -0.312 0.000 1.111 48 E HN 0.211 nan 8.360 nan 0.000 0.417 49 R N 1.796 122.177 120.500 -0.198 0.000 2.423 49 R HA 0.065 4.407 4.340 0.002 0.000 0.248 49 R C 0.933 177.130 176.300 -0.173 0.000 1.019 49 R CA 0.664 56.658 56.100 -0.176 0.000 1.119 49 R CB 0.097 30.310 30.300 -0.145 0.000 1.176 49 R HN 0.346 nan 8.270 nan 0.000 0.526 50 S N -1.873 113.701 115.700 -0.209 0.000 2.578 50 S HA 0.177 4.648 4.470 0.002 0.000 0.228 50 S C 0.320 174.826 174.600 -0.156 0.000 1.022 50 S CA -0.429 57.666 58.200 -0.176 0.000 0.967 50 S CB 0.820 63.908 63.200 -0.186 0.000 0.914 50 S HN -0.056 nan 8.310 nan 0.000 0.515 51 V N 1.193 121.000 119.914 -0.179 0.000 2.808 51 V HA 0.739 4.861 4.120 0.002 0.000 0.308 51 V C 1.276 177.324 176.094 -0.078 0.000 1.099 51 V CA -0.358 61.869 62.300 -0.122 0.000 0.920 51 V CB 0.790 32.524 31.823 -0.149 0.000 1.014 51 V HN 0.523 nan 8.190 nan 0.000 0.425 52 G N 2.748 111.527 108.800 -0.035 0.000 2.684 52 G HA2 -0.360 3.602 3.960 0.002 0.000 0.342 52 G HA3 -0.360 3.602 3.960 0.002 0.000 0.342 52 G C 0.065 174.997 174.900 0.053 0.000 1.316 52 G CA 1.181 46.289 45.100 0.014 0.000 0.994 52 G HN 1.290 nan 8.290 nan 0.000 0.541 53 Y N 2.903 123.175 120.300 -0.048 0.000 2.802 53 Y HA 0.313 4.864 4.550 0.001 0.000 0.333 53 Y C 1.602 177.469 175.900 -0.055 0.000 1.244 53 Y CA 1.136 59.212 58.100 -0.041 0.000 1.558 53 Y CB 0.086 38.532 38.460 -0.024 0.000 1.233 53 Y HN 2.015 nan 8.280 nan 0.000 0.547 54 G N 3.258 111.823 108.800 -0.392 0.000 2.175 54 G HA2 -0.222 3.740 3.960 0.002 0.000 0.244 54 G HA3 -0.222 3.740 3.960 0.002 0.000 0.244 54 G C 0.579 175.347 174.900 -0.218 0.000 0.982 54 G CA -0.007 44.849 45.100 -0.406 0.000 0.641 54 G HN 1.258 nan 8.290 nan 0.000 0.527 55 G N -0.115 108.592 108.800 -0.155 0.000 2.544 55 G HA2 0.469 4.430 3.960 0.002 0.000 0.242 55 G HA3 0.469 4.430 3.960 0.002 0.000 0.242 55 G C 0.351 175.165 174.900 -0.142 0.000 1.247 55 G CA -0.421 44.596 45.100 -0.137 0.000 0.840 55 G HN 0.545 nan 8.290 nan 0.000 0.578 56 R N 2.365 122.779 120.500 -0.144 0.000 2.401 56 R HA 0.175 4.517 4.340 0.002 0.000 0.299 56 R C -1.794 174.390 176.300 -0.193 0.000 1.064 56 R CA -0.992 55.014 56.100 -0.156 0.000 1.000 56 R CB 0.692 30.901 30.300 -0.151 0.000 0.973 56 R HN 0.457 nan 8.270 nan 0.000 0.438 57 P HA 0.033 nan 4.420 nan 0.000 0.286 57 P C -0.804 176.300 177.300 -0.327 0.000 1.293 57 P CA -0.429 62.485 63.100 -0.310 0.000 0.770 57 P CB 0.397 31.828 31.700 -0.449 0.000 1.206 58 D N -1.578 118.634 120.400 -0.313 0.000 2.447 58 D HA 0.076 4.717 4.640 0.002 0.000 0.265 58 D C 1.454 177.589 176.300 -0.274 0.000 1.250 58 D CA -0.555 53.287 54.000 -0.263 0.000 1.046 58 D CB 0.170 40.864 40.800 -0.177 0.000 1.095 58 D HN 0.355 nan 8.370 nan 0.000 0.555 59 R N -0.681 119.700 120.500 -0.200 0.000 2.152 59 R HA -0.114 4.227 4.340 0.002 0.000 0.232 59 R C 0.187 176.754 176.300 0.444 0.000 1.117 59 R CA 1.110 57.197 56.100 -0.021 0.000 0.981 59 R CB -0.583 29.504 30.300 -0.354 0.000 0.870 59 R HN 0.293 nan 8.270 nan 0.000 0.451 60 D N 0.258 120.787 120.400 0.215 0.000 2.363 60 D HA 0.067 4.709 4.640 0.002 0.000 0.226 60 D C 1.070 177.348 176.300 -0.035 0.000 1.020 60 D CA 1.176 55.357 54.000 0.302 0.000 0.892 60 D CB 0.442 41.339 40.800 0.161 0.000 0.900 60 D HN 0.580 nan 8.370 nan 0.000 0.531 61 G N 1.014 109.419 108.800 -0.659 0.000 2.141 61 G HA2 -0.318 3.644 3.960 0.002 0.000 0.242 61 G HA3 -0.318 3.644 3.960 0.002 0.000 0.242 61 G C 0.175 174.588 174.900 -0.812 0.000 0.982 61 G CA -0.320 43.757 45.100 -1.705 0.000 0.662 61 G HN 0.341 nan 8.290 nan 0.000 0.527 62 R N -0.193 120.036 120.500 -0.452 0.000 2.346 62 R HA 0.551 4.892 4.340 0.002 0.000 0.311 62 R C -0.135 176.008 176.300 -0.261 0.000 0.983 62 R CA -0.771 55.158 56.100 -0.285 0.000 0.880 62 R CB 2.195 32.385 30.300 -0.184 0.000 1.100 62 R HN 0.063 nan 8.270 nan 0.000 0.453 63 V N 3.148 122.932 119.914 -0.217 0.000 2.322 63 V HA 0.110 4.231 4.120 0.002 0.000 0.258 63 V C 0.452 176.447 176.094 -0.165 0.000 1.074 63 V CA -0.381 61.812 62.300 -0.178 0.000 0.909 63 V CB 0.456 32.202 31.823 -0.128 0.000 1.090 63 V HN 0.882 nan 8.190 nan 0.000 0.486 64 T N 3.877 118.339 114.554 -0.153 0.000 2.758 64 T HA 0.726 5.077 4.350 0.002 0.000 0.285 64 T C -0.692 173.946 174.700 -0.104 0.000 0.981 64 T CA -0.677 61.343 62.100 -0.134 0.000 0.965 64 T CB 1.255 70.051 68.868 -0.121 0.000 0.927 64 T HN 0.132 nan 8.240 nan 0.000 0.448 65 L N 3.098 124.266 121.223 -0.091 0.000 2.344 65 L HA 0.656 4.998 4.340 0.002 0.000 0.272 65 L C -0.069 176.767 176.870 -0.058 0.000 1.035 65 L CA -0.236 54.563 54.840 -0.068 0.000 0.807 65 L CB 1.421 43.446 42.059 -0.058 0.000 1.237 65 L HN 0.748 nan 8.230 nan 0.000 0.442 66 D N 1.406 121.780 120.400 -0.043 0.000 2.738 66 D HA 0.805 5.446 4.640 0.002 0.000 0.237 66 D C -1.038 175.250 176.300 -0.020 0.000 1.123 66 D CA -0.332 53.649 54.000 -0.033 0.000 0.856 66 D CB 2.353 43.136 40.800 -0.027 0.000 1.552 66 D HN 0.632 nan 8.370 nan 0.000 0.480 67 A N 0.344 123.154 122.820 -0.017 0.000 2.594 67 A HA 0.677 4.999 4.320 0.002 0.000 0.296 67 A C -0.988 176.594 177.584 -0.003 0.000 1.056 67 A CA -0.798 51.236 52.037 -0.005 0.000 0.693 67 A CB 0.984 19.980 19.000 -0.007 0.000 1.278 67 A HN 0.914 nan 8.150 nan 0.000 0.408 68 C N 0.637 119.942 119.300 0.008 0.000 2.994 68 C HA 0.932 5.394 4.460 0.002 0.000 0.305 68 C C -0.926 174.075 174.990 0.018 0.000 1.251 68 C CA -0.723 58.301 59.018 0.010 0.000 1.478 68 C CB 0.507 28.253 27.740 0.009 0.000 1.922 68 C HN 1.365 nan 8.230 nan 0.000 0.472 69 I N 2.256 122.838 120.570 0.020 0.000 2.686 69 I HA 0.706 4.878 4.170 0.002 0.000 0.295 69 I C -1.105 175.023 176.117 0.019 0.000 1.114 69 I CA -1.088 60.226 61.300 0.023 0.000 1.038 69 I CB 1.946 39.964 38.000 0.031 0.000 1.238 69 I HN 0.870 nan 8.210 nan 0.000 0.420 70 M N 6.330 125.937 119.600 0.012 0.000 2.263 70 M HA 0.343 4.824 4.480 0.002 0.000 0.295 70 M C -1.400 174.891 176.300 -0.017 0.000 1.028 70 M CA -0.813 54.487 55.300 0.001 0.000 0.921 70 M CB 1.836 34.436 32.600 -0.001 0.000 1.601 70 M HN 0.543 nan 8.290 nan 0.000 0.440 71 D N 1.792 122.176 120.400 -0.028 0.000 2.539 71 D HA 0.130 4.771 4.640 0.002 0.000 0.276 71 D C 0.785 177.020 176.300 -0.108 0.000 1.206 71 D CA -0.348 53.624 54.000 -0.046 0.000 1.081 71 D CB 0.415 41.200 40.800 -0.025 0.000 1.142 71 D HN 0.628 nan 8.370 nan 0.000 0.595 72 E N -0.686 119.448 120.200 -0.110 0.000 2.482 72 E HA -0.164 4.187 4.350 0.002 0.000 0.196 72 E C -0.014 176.435 176.600 -0.253 0.000 1.047 72 E CA 0.461 56.760 56.400 -0.169 0.000 0.869 72 E CB -0.567 29.072 29.700 -0.101 0.000 0.836 72 E HN 0.606 nan 8.360 nan 0.000 0.520 73 N N -0.416 118.177 118.700 -0.177 0.000 2.401 73 N HA 0.021 4.763 4.740 0.002 0.000 0.264 73 N C -0.802 174.724 175.510 0.028 0.000 1.238 73 N CA -0.327 52.666 53.050 -0.096 0.000 0.889 73 N CB 0.158 38.657 38.487 0.019 0.000 1.196 73 N HN -0.052 nan 8.380 nan 0.000 0.511 74 Y N -1.921 118.383 120.300 0.007 0.000 4.798 74 Y HA -0.279 4.272 4.550 0.002 0.000 0.237 74 Y C -0.205 175.699 175.900 0.006 0.000 1.017 74 Y CA 0.215 58.319 58.100 0.006 0.000 2.010 74 Y CB -2.371 36.092 38.460 0.004 0.000 1.582 74 Y HN 0.323 nan 8.280 nan 0.000 0.621 75 N N 1.597 120.348 118.700 0.085 0.000 2.514 75 N HA 0.652 5.393 4.740 0.002 0.000 0.277 75 N C 0.196 175.732 175.510 0.045 0.000 1.126 75 N CA 0.203 53.291 53.050 0.064 0.000 0.978 75 N CB 1.382 39.895 38.487 0.042 0.000 1.106 75 N HN 0.535 nan 8.380 nan 0.000 0.461 76 I N -2.721 117.875 120.570 0.043 0.000 2.934 76 I HA 0.884 5.056 4.170 0.002 0.000 0.306 76 I C -0.063 176.068 176.117 0.025 0.000 1.110 76 I CA -1.112 60.208 61.300 0.033 0.000 1.019 76 I CB 2.548 40.570 38.000 0.037 0.000 1.227 76 I HN 0.385 nan 8.210 nan 0.000 0.434 77 G N 1.548 110.360 108.800 0.020 0.000 2.766 77 G HA2 0.615 4.576 3.960 0.002 0.000 0.297 77 G HA3 0.615 4.576 3.960 0.002 0.000 0.297 77 G C -1.477 173.427 174.900 0.007 0.000 1.431 77 G CA -0.231 44.876 45.100 0.013 0.000 1.042 77 G HN 1.071 nan 8.290 nan 0.000 0.542 78 S N -0.565 115.131 115.700 -0.007 0.000 2.550 78 S HA 0.829 5.301 4.470 0.002 0.000 0.270 78 S C -0.849 173.736 174.600 -0.025 0.000 1.145 78 S CA -0.179 58.014 58.200 -0.012 0.000 0.852 78 S CB 1.794 64.988 63.200 -0.009 0.000 1.119 78 S HN 2.096 nan 8.310 nan 0.000 0.465 79 V N -0.641 119.257 119.914 -0.027 0.000 2.841 79 V HA 1.039 5.160 4.120 0.002 0.000 0.310 79 V C -0.273 175.799 176.094 -0.036 0.000 1.090 79 V CA -0.440 61.839 62.300 -0.035 0.000 0.930 79 V CB 0.899 32.697 31.823 -0.040 0.000 1.014 79 V HN 1.762 nan 8.190 nan 0.000 0.425 80 A N 2.185 124.981 122.820 -0.040 0.000 2.449 80 A HA 0.746 5.068 4.320 0.002 0.000 0.302 80 A C 0.254 177.809 177.584 -0.049 0.000 1.048 80 A CA -0.015 51.998 52.037 -0.041 0.000 0.708 80 A CB 1.397 20.376 19.000 -0.035 0.000 1.274 80 A HN 2.523 nan 8.150 nan 0.000 0.410 81 C N 1.139 120.405 119.300 -0.056 0.000 4.300 81 C HA -0.125 4.336 4.460 0.002 0.000 0.304 81 C C 0.313 175.256 174.990 -0.079 0.000 1.367 81 C CA 1.217 60.195 59.018 -0.068 0.000 2.032 81 C CB -2.653 25.053 27.740 -0.057 0.000 1.285 81 C HN 0.906 nan 8.230 nan 0.000 0.737 82 M N 1.838 121.387 119.600 -0.084 0.000 2.336 82 M HA 0.580 5.062 4.480 0.002 0.000 0.342 82 M C 0.093 176.311 176.300 -0.137 0.000 1.128 82 M CA -0.083 55.160 55.300 -0.095 0.000 1.016 82 M CB 1.020 33.575 32.600 -0.075 0.000 1.665 82 M HN 0.590 nan 8.290 nan 0.000 0.445 83 E N 2.229 122.306 120.200 -0.205 0.000 2.320 83 E HA 0.403 4.755 4.350 0.002 0.000 0.264 83 E C -0.678 175.742 176.600 -0.300 0.000 0.923 83 E CA -0.802 55.388 56.400 -0.349 0.000 0.796 83 E CB 1.038 30.367 29.700 -0.619 0.000 1.262 83 E HN 0.941 nan 8.360 nan 0.000 0.428 84 H N -0.658 118.401 119.070 -0.018 0.000 3.415 84 H HA -0.111 4.446 4.556 0.002 0.000 0.213 84 H C -0.491 174.833 175.328 -0.006 0.000 1.091 84 H CA 1.019 57.062 56.048 -0.008 0.000 1.182 84 H CB -1.452 28.306 29.762 -0.006 0.000 1.160 84 H HN 0.446 nan 8.280 nan 0.000 0.319 85 I N 1.268 121.874 120.570 0.061 0.000 2.420 85 I HA 0.137 4.309 4.170 0.002 0.000 0.282 85 I C 1.586 177.711 176.117 0.013 0.000 1.019 85 I CA -0.524 60.792 61.300 0.028 0.000 1.130 85 I CB 1.608 39.577 38.000 -0.051 0.000 1.262 85 I HN -0.012 nan 8.210 nan 0.000 0.454 86 K N 4.439 124.857 120.400 0.030 0.000 2.152 86 K HA -0.074 4.247 4.320 0.002 0.000 0.206 86 K C 0.192 176.812 176.600 0.032 0.000 1.048 86 K CA 1.246 57.548 56.287 0.025 0.000 0.933 86 K CB 0.327 32.805 32.500 -0.037 0.000 0.721 86 K HN 0.523 nan 8.250 nan 0.000 0.447 87 N N 1.101 119.824 118.700 0.038 0.000 2.898 87 N HA 0.115 4.856 4.740 0.002 0.000 0.245 87 N C -2.308 173.178 175.510 -0.040 0.000 1.185 87 N CA -1.182 51.892 53.050 0.040 0.000 0.879 87 N CB 1.664 40.224 38.487 0.122 0.000 1.157 87 N HN 0.131 nan 8.380 nan 0.000 0.503 88 P HA -0.065 nan 4.420 nan 0.000 0.223 88 P C 1.507 178.766 177.300 -0.068 0.000 1.151 88 P CA 0.338 63.381 63.100 -0.094 0.000 0.787 88 P CB 0.751 32.415 31.700 -0.061 0.000 0.788 89 I N -0.353 120.207 120.570 -0.016 0.000 2.546 89 I HA -0.113 4.058 4.170 0.002 0.000 0.255 89 I C 2.062 178.198 176.117 0.032 0.000 1.163 89 I CA 1.416 62.724 61.300 0.014 0.000 1.457 89 I CB -0.453 37.570 38.000 0.038 0.000 1.092 89 I HN -0.193 nan 8.210 nan 0.000 0.434 90 S N -0.774 114.953 115.700 0.045 0.000 2.425 90 S HA -0.014 4.458 4.470 0.002 0.000 0.225 90 S C 1.901 176.549 174.600 0.080 0.000 1.024 90 S CA 1.089 59.381 58.200 0.153 0.000 0.951 90 S CB -0.025 63.385 63.200 0.351 0.000 0.796 90 S HN 0.339 nan 8.310 nan 0.000 0.498 91 V N 1.767 121.507 119.914 -0.289 0.000 2.719 91 V HA -0.012 4.110 4.120 0.002 0.000 0.252 91 V C 2.497 178.576 176.094 -0.025 0.000 1.065 91 V CA 1.355 63.395 62.300 -0.434 0.000 1.086 91 V CB -1.081 30.384 31.823 -0.597 0.000 0.700 91 V HN 0.485 nan 8.190 nan 0.000 0.467 92 A N 0.091 122.900 122.820 -0.018 0.000 1.969 92 A HA -0.166 4.155 4.320 0.002 0.000 0.218 92 A C 2.430 180.053 177.584 0.064 0.000 1.169 92 A CA 1.515 53.565 52.037 0.022 0.000 0.635 92 A CB -0.490 18.514 19.000 0.006 0.000 0.810 92 A HN 0.413 nan 8.150 nan 0.000 0.445 93 R N -0.537 120.016 120.500 0.089 0.000 2.148 93 R HA -0.022 4.319 4.340 0.002 0.000 0.223 93 R C 2.191 178.585 176.300 0.158 0.000 1.088 93 R CA 1.082 57.247 56.100 0.108 0.000 0.985 93 R CB -0.234 30.134 30.300 0.113 0.000 0.880 93 R HN 0.478 nan 8.270 nan 0.000 0.451 94 A N 0.067 123.034 122.820 0.245 0.000 1.929 94 A HA -0.047 4.274 4.320 0.002 0.000 0.216 94 A C 2.155 179.985 177.584 0.409 0.000 1.176 94 A CA 0.933 53.198 52.037 0.380 0.000 0.628 94 A CB -0.249 19.051 19.000 0.500 0.000 0.816 94 A HN 0.165 nan 8.150 nan 0.000 0.444 95 V N 0.190 120.251 119.914 0.245 0.000 2.343 95 V HA -0.323 3.798 4.120 0.002 0.000 0.247 95 V C 2.621 178.688 176.094 -0.045 0.000 1.051 95 V CA 2.321 64.552 62.300 -0.114 0.000 1.036 95 V CB -0.758 30.986 31.823 -0.130 0.000 0.654 95 V HN 0.768 nan 8.190 nan 0.000 0.451 96 M N -0.116 119.501 119.600 0.028 0.000 2.132 96 M HA -0.189 4.293 4.480 0.002 0.000 0.263 96 M C 2.108 178.432 176.300 0.040 0.000 1.065 96 M CA 2.050 57.367 55.300 0.028 0.000 1.122 96 M CB -0.131 32.492 32.600 0.039 0.000 1.365 96 M HN 0.326 nan 8.290 nan 0.000 0.411 97 E N 0.110 120.356 120.200 0.077 0.000 2.122 97 E HA -0.100 4.252 4.350 0.002 0.000 0.190 97 E C 0.832 177.483 176.600 0.086 0.000 0.977 97 E CA 0.926 57.373 56.400 0.078 0.000 0.820 97 E CB 0.303 30.059 29.700 0.092 0.000 0.770 97 E HN 0.419 nan 8.360 nan 0.000 0.462 98 K N -0.176 120.309 120.400 0.143 0.000 2.455 98 K HA 0.202 4.523 4.320 0.002 0.000 0.206 98 K C -0.783 175.878 176.600 0.102 0.000 1.027 98 K CA 0.110 56.493 56.287 0.161 0.000 1.113 98 K CB 1.704 34.366 32.500 0.270 0.000 0.850 98 K HN -0.138 nan 8.250 nan 0.000 0.503 99 T N 1.428 115.963 114.554 -0.031 0.000 2.893 99 T HA 0.225 4.577 4.350 0.002 0.000 0.293 99 T C -2.410 172.171 174.700 -0.199 0.000 1.027 99 T CA -1.502 60.488 62.100 -0.182 0.000 0.988 99 T CB 1.949 70.584 68.868 -0.389 0.000 1.043 99 T HN -0.124 nan 8.240 nan 0.000 0.461 100 P HA 0.080 nan 4.420 nan 0.000 0.249 100 P C -0.036 177.068 177.300 -0.327 0.000 1.241 100 P CA 0.395 63.303 63.100 -0.320 0.000 0.781 100 P CB 0.230 31.712 31.700 -0.364 0.000 1.088 101 H N -0.548 118.469 119.070 -0.089 0.000 2.810 101 H HA 0.345 4.906 4.556 0.008 0.000 0.316 101 H C 1.287 176.564 175.328 -0.085 0.000 1.426 101 H CA -0.507 55.488 56.048 -0.088 0.000 1.413 101 H CB 1.531 31.223 29.762 -0.118 0.000 1.874 101 H HN -0.238 nan 8.280 nan 0.000 0.737 102 V N -2.965 116.997 119.914 0.080 0.000 3.426 102 V HA 0.380 4.502 4.120 0.002 0.000 0.271 102 V C 0.445 176.533 176.094 -0.009 0.000 1.530 102 V CA 0.055 62.366 62.300 0.018 0.000 1.021 102 V CB 0.650 32.485 31.823 0.021 0.000 0.824 102 V HN 0.453 nan 8.190 nan 0.000 0.432 103 M N 1.469 121.054 119.600 -0.026 0.000 2.324 103 M HA 0.676 5.157 4.480 0.002 0.000 0.288 103 M C -2.440 173.811 176.300 -0.082 0.000 1.097 103 M CA -0.453 54.817 55.300 -0.050 0.000 0.928 103 M CB 2.472 35.046 32.600 -0.042 0.000 1.648 103 M HN 0.203 nan 8.290 nan 0.000 0.460 104 L N 5.139 126.317 121.223 -0.075 0.000 2.370 104 L HA 0.942 5.283 4.340 0.002 0.000 0.266 104 L C -0.874 175.965 176.870 -0.052 0.000 1.002 104 L CA -1.085 53.709 54.840 -0.076 0.000 0.818 104 L CB 2.259 44.272 42.059 -0.077 0.000 1.325 104 L HN 0.611 nan 8.230 nan 0.000 0.418 105 V N -1.424 118.462 119.914 -0.047 0.000 3.114 105 V HA 1.011 5.133 4.120 0.002 0.000 0.308 105 V C 0.216 176.291 176.094 -0.032 0.000 1.168 105 V CA 0.166 62.442 62.300 -0.040 0.000 1.015 105 V CB 1.093 32.891 31.823 -0.042 0.000 1.050 105 V HN 1.048 nan 8.190 nan 0.000 0.433 106 G N 2.137 110.916 108.800 -0.035 0.000 2.547 106 G HA2 -0.254 3.708 3.960 0.002 0.000 0.271 106 G HA3 -0.254 3.708 3.960 0.002 0.000 0.271 106 G C 0.255 175.143 174.900 -0.019 0.000 1.209 106 G CA 0.831 45.912 45.100 -0.031 0.000 0.959 106 G HN 1.028 nan 8.290 nan 0.000 0.563 107 D N 0.835 121.231 120.400 -0.006 0.000 2.117 107 D HA -0.055 4.587 4.640 0.002 0.000 0.197 107 D C 2.571 178.889 176.300 0.031 0.000 0.987 107 D CA 2.067 56.076 54.000 0.014 0.000 0.829 107 D CB -1.060 39.752 40.800 0.021 0.000 0.961 107 D HN 0.784 nan 8.370 nan 0.000 0.460 108 G N 0.994 109.810 108.800 0.025 0.000 2.475 108 G HA2 -0.216 3.746 3.960 0.002 0.000 0.220 108 G HA3 -0.216 3.746 3.960 0.002 0.000 0.220 108 G C 1.711 176.654 174.900 0.072 0.000 1.125 108 G CA 1.245 46.371 45.100 0.043 0.000 0.755 108 G HN 0.415 nan 8.290 nan 0.000 0.565 109 A N 0.246 123.092 122.820 0.044 0.000 1.929 109 A HA 0.182 4.503 4.320 0.002 0.000 0.216 109 A C 2.299 179.934 177.584 0.086 0.000 1.176 109 A CA 1.509 53.583 52.037 0.062 0.000 0.628 109 A CB -0.313 18.690 19.000 0.006 0.000 0.816 109 A HN 0.492 nan 8.150 nan 0.000 0.444 110 L N 0.039 121.291 121.223 0.049 0.000 2.156 110 L HA -0.046 4.295 4.340 0.002 0.000 0.208 110 L C 1.972 178.886 176.870 0.073 0.000 1.095 110 L CA 2.112 56.978 54.840 0.045 0.000 0.770 110 L CB -0.532 41.551 42.059 0.040 0.000 0.914 110 L HN 0.489 nan 8.230 nan 0.000 0.439 111 E N -0.905 119.350 120.200 0.092 0.000 2.047 111 E HA -0.252 4.100 4.350 0.002 0.000 0.191 111 E C 1.997 178.674 176.600 0.130 0.000 0.987 111 E CA 1.577 58.036 56.400 0.099 0.000 0.799 111 E CB -0.377 29.382 29.700 0.099 0.000 0.752 111 E HN 0.545 nan 8.360 nan 0.000 0.449 112 F N 1.658 121.627 119.950 0.032 0.000 2.134 112 F HA -0.148 4.379 4.527 0.000 0.000 0.299 112 F C 2.133 177.976 175.800 0.072 0.000 1.097 112 F CA 1.293 59.321 58.000 0.046 0.000 1.264 112 F CB -0.395 38.627 39.000 0.036 0.000 1.001 112 F HN -0.054 nan 8.300 nan 0.000 0.479 113 A N 1.045 123.850 122.820 -0.025 0.000 1.865 113 A HA -0.186 4.135 4.320 0.002 0.000 0.217 113 A C 2.292 179.907 177.584 0.050 0.000 1.191 113 A CA 2.114 54.097 52.037 -0.090 0.000 0.623 113 A CB -1.359 17.570 19.000 -0.118 0.000 0.826 113 A HN 0.490 nan 8.150 nan 0.000 0.444 114 L N 0.456 121.703 121.223 0.039 0.000 2.131 114 L HA -0.164 4.177 4.340 0.002 0.000 0.210 114 L C 2.834 179.697 176.870 -0.011 0.000 1.092 114 L CA 1.475 56.341 54.840 0.043 0.000 0.759 114 L CB -0.457 41.626 42.059 0.039 0.000 0.903 114 L HN 0.615 nan 8.230 nan 0.000 0.435 115 S N -1.137 114.526 115.700 -0.062 0.000 2.515 115 S HA -0.113 4.359 4.470 0.002 0.000 0.231 115 S C 1.751 176.256 174.600 -0.159 0.000 0.987 115 S CA 0.497 58.643 58.200 -0.090 0.000 0.936 115 S CB -0.009 63.154 63.200 -0.061 0.000 0.766 115 S HN 0.397 nan 8.310 nan 0.000 0.528 116 Q N 0.114 119.789 119.800 -0.208 0.000 2.282 116 Q HA 0.333 4.674 4.340 0.002 0.000 0.206 116 Q C 1.446 177.344 176.000 -0.169 0.000 0.878 116 Q CA 0.710 56.393 55.803 -0.200 0.000 0.944 116 Q CB 0.545 29.146 28.738 -0.227 0.000 1.100 116 Q HN 0.759 nan 8.270 nan 0.000 0.509 117 G N 0.337 109.066 108.800 -0.118 0.000 2.201 117 G HA2 -0.229 3.733 3.960 0.002 0.000 0.212 117 G HA3 -0.229 3.733 3.960 0.002 0.000 0.212 117 G C -0.099 174.693 174.900 -0.180 0.000 0.994 117 G CA -0.552 44.450 45.100 -0.164 0.000 0.644 117 G HN 0.238 nan 8.290 nan 0.000 0.508 118 F N 2.107 122.002 119.950 -0.091 0.000 2.572 118 F HA 0.433 4.963 4.527 0.005 0.000 0.370 118 F C 1.278 177.049 175.800 -0.049 0.000 1.103 118 F CA 0.447 58.409 58.000 -0.064 0.000 1.286 118 F CB 0.670 39.634 39.000 -0.060 0.000 1.105 118 F HN -0.096 nan 8.300 nan 0.000 0.583 119 K N 2.676 123.149 120.400 0.121 0.000 2.118 119 K HA 0.254 4.575 4.320 0.002 0.000 0.267 119 K C -0.331 176.308 176.600 0.065 0.000 0.991 119 K CA -1.004 55.317 56.287 0.055 0.000 0.916 119 K CB 1.302 33.805 32.500 0.004 0.000 1.041 119 K HN 0.462 nan 8.250 nan 0.000 0.455 120 K N 2.354 122.774 120.400 0.034 0.000 2.322 120 K HA 0.034 4.356 4.320 0.002 0.000 0.283 120 K C -0.638 175.960 176.600 -0.004 0.000 1.042 120 K CA 0.223 56.524 56.287 0.024 0.000 0.958 120 K CB 0.686 33.172 32.500 -0.024 0.000 0.984 120 K HN 0.553 nan 8.250 nan 0.000 0.473 121 E N 2.615 122.826 120.200 0.019 0.000 2.429 121 E HA 0.157 4.508 4.350 0.002 0.000 0.276 121 E C -1.533 175.095 176.600 0.046 0.000 0.953 121 E CA -0.966 55.432 56.400 -0.004 0.000 0.787 121 E CB 1.161 30.835 29.700 -0.043 0.000 1.307 121 E HN 0.420 nan 8.360 nan 0.000 0.458 122 N N 2.926 121.653 118.700 0.045 0.000 2.521 122 N HA 0.171 4.913 4.740 0.002 0.000 0.236 122 N C 0.366 175.997 175.510 0.201 0.000 1.067 122 N CA 0.046 53.160 53.050 0.106 0.000 0.939 122 N CB 0.388 38.919 38.487 0.074 0.000 1.201 122 N HN 0.532 nan 8.380 nan 0.000 0.511 123 L N 1.813 123.163 121.223 0.212 0.000 2.217 123 L HA 0.056 4.398 4.340 0.002 0.000 0.211 123 L C 0.888 177.843 176.870 0.142 0.000 1.107 123 L CA 0.260 55.272 54.840 0.286 0.000 0.783 123 L CB -0.263 41.893 42.059 0.161 0.000 0.919 123 L HN 0.420 nan 8.230 nan 0.000 0.442 124 L N 2.110 123.376 121.223 0.071 0.000 2.515 124 L HA 0.106 4.448 4.340 0.002 0.000 0.281 124 L C 0.880 177.749 176.870 -0.001 0.000 1.131 124 L CA 0.130 54.965 54.840 -0.009 0.000 0.905 124 L CB 0.052 42.094 42.059 -0.028 0.000 1.246 124 L HN 0.129 nan 8.230 nan 0.000 0.463 125 T N 1.549 116.055 114.554 -0.080 0.000 2.766 125 T HA 0.436 4.787 4.350 0.002 0.000 0.295 125 T C 1.385 176.071 174.700 -0.024 0.000 1.024 125 T CA -0.171 61.878 62.100 -0.086 0.000 1.018 125 T CB 1.085 69.826 68.868 -0.211 0.000 1.002 125 T HN 0.648 nan 8.240 nan 0.000 0.532 126 A N 0.080 122.898 122.820 -0.004 0.000 1.902 126 A HA -0.075 4.246 4.320 0.002 0.000 0.217 126 A C 2.328 179.926 177.584 0.024 0.000 1.181 126 A CA 1.813 53.864 52.037 0.023 0.000 0.623 126 A CB -1.144 17.870 19.000 0.023 0.000 0.818 126 A HN 1.048 nan 8.150 nan 0.000 0.443 127 E N 0.412 120.609 120.200 -0.005 0.000 2.038 127 E HA -0.217 4.134 4.350 0.002 0.000 0.195 127 E C 2.248 178.856 176.600 0.014 0.000 1.000 127 E CA 1.923 58.321 56.400 -0.002 0.000 0.803 127 E CB -0.195 29.486 29.700 -0.031 0.000 0.750 127 E HN 0.703 nan 8.360 nan 0.000 0.448 128 S N 0.244 115.935 115.700 -0.014 0.000 2.382 128 S HA -0.224 4.247 4.470 0.002 0.000 0.228 128 S C 2.040 176.692 174.600 0.086 0.000 1.027 128 S CA 1.497 59.696 58.200 -0.002 0.000 0.991 128 S CB -0.268 62.889 63.200 -0.070 0.000 0.823 128 S HN 0.430 nan 8.310 nan 0.000 0.469 129 E N 1.558 121.818 120.200 0.100 0.000 2.106 129 E HA -0.194 4.158 4.350 0.002 0.000 0.192 129 E C 2.180 178.950 176.600 0.283 0.000 0.984 129 E CA 1.158 57.690 56.400 0.220 0.000 0.806 129 E CB -0.221 29.576 29.700 0.161 0.000 0.750 129 E HN 0.738 nan 8.360 nan 0.000 0.458 130 K N 0.718 121.215 120.400 0.161 0.000 2.001 130 K HA -0.168 4.154 4.320 0.002 0.000 0.208 130 K C 1.946 178.624 176.600 0.130 0.000 1.048 130 K CA 1.635 57.995 56.287 0.121 0.000 0.932 130 K CB -0.093 32.450 32.500 0.071 0.000 0.715 130 K HN 0.087 nan 8.250 nan 0.000 0.437 131 E N -0.233 120.045 120.200 0.130 0.000 2.160 131 E HA -0.239 4.112 4.350 0.002 0.000 0.195 131 E C 1.761 178.496 176.600 0.225 0.000 0.991 131 E CA 1.400 57.881 56.400 0.135 0.000 0.810 131 E CB -0.272 29.484 29.700 0.094 0.000 0.742 131 E HN 0.539 nan 8.360 nan 0.000 0.466 132 W N 2.303 123.646 121.300 0.073 0.000 2.381 132 W HA -0.112 4.550 4.660 0.003 0.000 0.301 132 W C 1.820 178.476 176.519 0.228 0.000 1.205 132 W CA 1.214 58.633 57.345 0.124 0.000 1.285 132 W CB -0.063 29.428 29.460 0.053 0.000 1.133 132 W HN -0.190 nan 8.180 nan 0.000 0.521 133 K N 0.098 120.451 120.400 -0.077 0.000 2.148 133 K HA -0.161 4.160 4.320 0.002 0.000 0.204 133 K C 1.852 178.363 176.600 -0.148 0.000 1.050 133 K CA 1.786 57.889 56.287 -0.307 0.000 0.942 133 K CB -0.195 32.226 32.500 -0.131 0.000 0.724 133 K HN 0.307 nan 8.250 nan 0.000 0.446 134 E N -0.575 119.620 120.200 -0.009 0.000 2.152 134 E HA -0.191 4.160 4.350 0.002 0.000 0.192 134 E C 1.642 178.266 176.600 0.041 0.000 0.983 134 E CA 0.733 57.141 56.400 0.013 0.000 0.818 134 E CB -0.064 29.667 29.700 0.051 0.000 0.758 134 E HN 0.400 nan 8.360 nan 0.000 0.467 135 W N 1.810 123.058 121.300 -0.087 0.000 2.378 135 W HA -0.104 4.556 4.660 0.001 0.000 0.313 135 W C 1.785 178.250 176.519 -0.090 0.000 1.197 135 W CA 1.071 58.382 57.345 -0.056 0.000 1.304 135 W CB -0.398 29.066 29.460 0.006 0.000 1.148 135 W HN -0.093 nan 8.180 nan 0.000 0.494 136 L N 0.995 122.139 121.223 -0.133 0.000 2.064 136 L HA -0.342 3.999 4.340 0.002 0.000 0.216 136 L C 2.529 179.190 176.870 -0.348 0.000 1.077 136 L CA 2.036 56.677 54.840 -0.331 0.000 0.766 136 L CB -0.860 41.010 42.059 -0.316 0.000 0.890 136 L HN 0.013 nan 8.230 nan 0.000 0.435 137 K N -1.070 119.178 120.400 -0.252 0.000 1.973 137 K HA -0.178 4.143 4.320 0.002 0.000 0.212 137 K C 2.054 178.521 176.600 -0.221 0.000 1.047 137 K CA 1.935 58.105 56.287 -0.196 0.000 0.937 137 K CB -0.437 31.984 32.500 -0.131 0.000 0.721 137 K HN 0.106 nan 8.250 nan 0.000 0.440 138 T N -0.371 114.044 114.554 -0.231 0.000 3.163 138 T HA -0.026 4.326 4.350 0.002 0.000 0.260 138 T C 1.624 176.120 174.700 -0.341 0.000 1.156 138 T CA 1.061 63.030 62.100 -0.218 0.000 1.072 138 T CB -0.106 68.679 68.868 -0.138 0.000 0.937 138 T HN 0.190 nan 8.240 nan 0.000 0.528 139 S N 0.003 115.364 115.700 -0.565 0.000 2.499 139 S HA 0.132 4.604 4.470 0.002 0.000 0.225 139 S C 1.056 175.410 174.600 -0.409 0.000 1.050 139 S CA 0.836 58.593 58.200 -0.737 0.000 0.928 139 S CB -0.311 61.809 63.200 -1.800 0.000 0.803 139 S HN 0.626 nan 8.310 nan 0.000 0.506 140 Q N -0.520 119.089 119.800 -0.317 0.000 2.493 140 Q HA -0.220 4.121 4.340 0.002 0.000 0.278 140 Q C -0.922 175.019 176.000 -0.099 0.000 1.198 140 Q CA 0.399 56.098 55.803 -0.174 0.000 0.880 140 Q CB -1.750 26.913 28.738 -0.125 0.000 1.260 140 Q HN 0.768 nan 8.270 nan 0.000 0.470 141 Y N 0.000 120.143 120.300 -0.262 0.000 2.660 141 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 141 Y CA 0.000 58.026 58.100 -0.124 0.000 1.940 141 Y CB 0.000 38.413 38.460 -0.078 0.000 1.050 141 Y HN 0.000 nan 8.280 nan 0.000 0.758