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 1jd1_1_B DATA FIRST_RESID 3 DATA SEQUENCE TTLTPVICES APAAAASYSH AMKVNNLIFL SGQIPVTPDN KLVEGSIADK DATA SEQUENCE AEQVIQNIKN VLEASNSSLD RVVKVNIFLA DINHFAEFNS VYAKYFNTHK DATA SEQUENCE PARSCVAVAA LPLGVDMEME AIAAE 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.712 174.700 0.019 0.000 1.109 3 T CA 0.000 62.112 62.100 0.020 0.000 1.349 3 T CB 0.000 68.878 68.868 0.017 0.000 0.612 4 T N 2.015 116.584 114.554 0.025 0.000 2.794 4 T HA 0.791 5.141 4.350 -0.001 0.000 0.280 4 T C -0.249 174.470 174.700 0.031 0.000 0.987 4 T CA -0.949 61.166 62.100 0.025 0.000 0.993 4 T CB 0.672 69.555 68.868 0.025 0.000 0.939 4 T HN 0.456 nan 8.240 nan 0.000 0.449 5 L N 3.224 124.463 121.223 0.027 0.000 2.287 5 L HA 0.564 4.904 4.340 -0.001 0.000 0.287 5 L C 0.353 177.244 176.870 0.035 0.000 1.022 5 L CA -0.776 54.083 54.840 0.032 0.000 0.814 5 L CB 1.780 43.850 42.059 0.019 0.000 1.217 5 L HN 0.839 nan 8.230 nan 0.000 0.420 6 T N 4.738 119.320 114.554 0.047 0.000 2.864 6 T HA 0.471 4.820 4.350 -0.001 0.000 0.299 6 T C -2.581 172.152 174.700 0.056 0.000 1.011 6 T CA -1.708 60.419 62.100 0.045 0.000 0.975 6 T CB 1.427 70.321 68.868 0.043 0.000 0.962 6 T HN 0.269 nan 8.240 nan 0.000 0.448 7 P HA 0.383 nan 4.420 nan 0.000 0.274 7 P C -0.969 176.371 177.300 0.066 0.000 1.237 7 P CA -0.400 62.734 63.100 0.057 0.000 0.793 7 P CB 0.963 32.687 31.700 0.039 0.000 0.977 8 V N 2.958 122.924 119.914 0.088 0.000 2.577 8 V HA 0.452 4.571 4.120 -0.001 0.000 0.303 8 V C 0.146 176.331 176.094 0.151 0.000 1.042 8 V CA -0.409 61.956 62.300 0.109 0.000 0.872 8 V CB 1.603 33.498 31.823 0.121 0.000 0.998 8 V HN 0.383 nan 8.190 nan 0.000 0.423 9 I N 4.955 125.621 120.570 0.161 0.000 2.512 9 I HA 0.533 4.702 4.170 -0.001 0.000 0.287 9 I C -0.463 175.814 176.117 0.267 0.000 1.069 9 I CA -0.392 61.073 61.300 0.276 0.000 1.056 9 I CB 1.936 39.990 38.000 0.088 0.000 1.229 9 I HN 0.803 nan 8.210 nan 0.000 0.429 10 C N 2.483 121.979 119.300 0.327 0.000 2.563 10 C HA 0.527 4.987 4.460 -0.001 0.000 0.314 10 C C 1.254 176.251 174.990 0.012 0.000 1.199 10 C CA -0.544 58.516 59.018 0.068 0.000 1.564 10 C CB 1.761 29.491 27.740 -0.017 0.000 2.173 10 C HN 0.964 nan 8.230 nan 0.000 0.485 11 E N 1.593 121.806 120.200 0.022 0.000 2.268 11 E HA -0.084 4.265 4.350 -0.001 0.000 0.195 11 E C 1.813 178.400 176.600 -0.021 0.000 0.995 11 E CA 1.514 57.924 56.400 0.017 0.000 0.836 11 E CB 0.137 29.848 29.700 0.019 0.000 0.763 11 E HN 0.911 nan 8.360 nan 0.000 0.491 12 S N -0.985 114.683 115.700 -0.052 0.000 2.743 12 S HA 0.498 4.967 4.470 -0.001 0.000 0.230 12 S C 0.336 174.878 174.600 -0.095 0.000 0.950 12 S CA -0.134 58.032 58.200 -0.057 0.000 0.976 12 S CB 0.406 63.579 63.200 -0.046 0.000 0.779 12 S HN 0.272 nan 8.310 nan 0.000 0.487 13 A N 1.362 124.088 122.820 -0.156 0.000 2.454 13 A HA 0.840 5.159 4.320 -0.001 0.000 0.302 13 A C -3.154 174.379 177.584 -0.086 0.000 1.079 13 A CA -2.281 49.635 52.037 -0.201 0.000 0.731 13 A CB 0.751 19.446 19.000 -0.508 0.000 1.299 13 A HN 0.214 nan 8.150 nan 0.000 0.413 14 P HA 0.280 nan 4.420 nan 0.000 0.267 14 P C -0.057 177.355 177.300 0.187 0.000 1.200 14 P CA 0.319 63.469 63.100 0.085 0.000 0.772 14 P CB 0.559 32.314 31.700 0.093 0.000 0.855 15 A N 3.042 125.935 122.820 0.122 0.000 2.498 15 A HA 0.414 4.733 4.320 -0.001 0.000 0.239 15 A C 0.597 178.189 177.584 0.013 0.000 1.068 15 A CA 0.055 52.142 52.037 0.084 0.000 0.766 15 A CB -0.506 18.503 19.000 0.015 0.000 1.003 15 A HN 0.618 nan 8.150 nan 0.000 0.497 16 A N 1.607 124.314 122.820 -0.188 0.000 2.540 16 A HA 0.435 4.754 4.320 -0.001 0.000 0.239 16 A C 1.338 178.696 177.584 -0.377 0.000 1.061 16 A CA 0.403 52.104 52.037 -0.561 0.000 0.758 16 A CB -0.159 18.102 19.000 -1.231 0.000 0.991 16 A HN 2.018 nan 8.150 nan 0.000 0.502 17 A N 1.801 124.527 122.820 -0.157 0.000 2.208 17 A HA 0.518 4.837 4.320 -0.001 0.000 0.209 17 A C 1.091 178.678 177.584 0.006 0.000 1.161 17 A CA 1.440 53.484 52.037 0.012 0.000 0.782 17 A CB -0.468 18.621 19.000 0.148 0.000 0.816 17 A HN 2.114 nan 8.150 nan 0.000 0.477 18 A N -1.643 121.107 122.820 -0.116 0.000 2.534 18 A HA 0.619 4.939 4.320 -0.001 0.000 0.300 18 A C 0.062 177.546 177.584 -0.167 0.000 1.223 18 A CA 0.209 52.245 52.037 -0.002 0.000 0.666 18 A CB -0.204 18.937 19.000 0.236 0.000 1.316 18 A HN 0.397 nan 8.150 nan 0.000 0.468 19 S N 0.597 116.297 115.700 -0.001 0.000 3.900 19 S HA 0.529 4.998 4.470 -0.001 0.000 0.248 19 S C -0.994 173.653 174.600 0.077 0.000 1.310 19 S CA -0.004 58.179 58.200 -0.028 0.000 0.915 19 S CB -1.543 61.659 63.200 0.003 0.000 1.588 19 S HN 1.177 nan 8.310 nan 0.000 0.472 20 Y N -0.294 119.975 120.300 -0.052 0.000 2.581 20 Y HA 0.717 5.266 4.550 -0.001 0.000 0.337 20 Y C -0.354 175.485 175.900 -0.102 0.000 1.108 20 Y CA -1.354 56.714 58.100 -0.054 0.000 1.033 20 Y CB 0.341 38.783 38.460 -0.031 0.000 1.318 20 Y HN 0.072 nan 8.280 nan 0.000 0.459 21 S N 1.286 117.064 115.700 0.130 0.000 2.652 21 S HA 0.180 4.649 4.470 -0.001 0.000 0.270 21 S C 0.613 175.282 174.600 0.114 0.000 1.243 21 S CA -0.636 57.570 58.200 0.011 0.000 0.999 21 S CB 0.365 63.594 63.200 0.049 0.000 0.973 21 S HN 0.801 nan 8.310 nan 0.000 0.544 22 H N 0.499 119.671 119.070 0.170 0.000 2.423 22 H HA 0.212 4.767 4.556 -0.001 0.000 0.297 22 H C 0.784 176.204 175.328 0.153 0.000 1.075 22 H CA 1.217 57.374 56.048 0.181 0.000 1.342 22 H CB 0.022 29.854 29.762 0.116 0.000 1.395 22 H HN 0.622 nan 8.280 nan 0.000 0.530 23 A N 0.039 123.000 122.820 0.234 0.000 2.609 23 A HA 0.558 4.877 4.320 -0.001 0.000 0.291 23 A C -1.345 176.332 177.584 0.155 0.000 1.096 23 A CA -0.681 51.466 52.037 0.185 0.000 0.684 23 A CB 2.093 21.188 19.000 0.159 0.000 1.282 23 A HN 0.099 nan 8.150 nan 0.000 0.412 24 M N 0.969 120.672 119.600 0.171 0.000 2.213 24 M HA 0.483 4.962 4.480 -0.001 0.000 0.286 24 M C -1.415 174.995 176.300 0.184 0.000 1.008 24 M CA -0.184 55.203 55.300 0.145 0.000 0.937 24 M CB 1.572 34.238 32.600 0.111 0.000 1.600 24 M HN 0.548 nan 8.290 nan 0.000 0.450 25 K N 2.981 123.462 120.400 0.135 0.000 2.156 25 K HA 0.676 4.995 4.320 -0.001 0.000 0.271 25 K C -1.235 175.442 176.600 0.128 0.000 0.995 25 K CA -0.902 55.469 56.287 0.139 0.000 0.890 25 K CB 2.208 34.763 32.500 0.091 0.000 1.073 25 K HN 0.538 nan 8.250 nan 0.000 0.454 26 V N 4.759 124.770 119.914 0.161 0.000 2.349 26 V HA 0.174 4.294 4.120 -0.001 0.000 0.284 26 V C -0.036 176.122 176.094 0.107 0.000 1.014 26 V CA -0.128 62.243 62.300 0.119 0.000 0.826 26 V CB -0.552 31.345 31.823 0.124 0.000 1.009 26 V HN 1.048 nan 8.190 nan 0.000 0.431 27 N N 4.111 122.854 118.700 0.072 0.000 1.293 27 N HA -0.294 4.445 4.740 -0.001 0.000 0.140 27 N C 0.548 176.094 175.510 0.059 0.000 0.753 27 N CA 1.864 54.948 53.050 0.057 0.000 0.979 27 N CB -0.726 37.793 38.487 0.054 0.000 1.228 27 N HN 0.939 nan 8.380 nan 0.000 0.509 28 N N 1.523 120.255 118.700 0.054 0.000 2.270 28 N HA 0.086 4.825 4.740 -0.001 0.000 0.198 28 N C -0.580 174.953 175.510 0.039 0.000 1.117 28 N CA 0.227 53.302 53.050 0.041 0.000 0.845 28 N CB 0.175 38.679 38.487 0.028 0.000 0.980 28 N HN 0.312 nan 8.380 nan 0.000 0.486 29 L N 1.499 122.762 121.223 0.066 0.000 2.295 29 L HA 0.525 4.865 4.340 -0.001 0.000 0.285 29 L C -0.606 176.302 176.870 0.064 0.000 1.035 29 L CA -0.703 54.158 54.840 0.036 0.000 0.806 29 L CB 1.287 43.406 42.059 0.101 0.000 1.214 29 L HN 0.011 nan 8.230 nan 0.000 0.426 30 I N 4.913 125.451 120.570 -0.054 0.000 2.355 30 I HA 0.288 4.458 4.170 -0.001 0.000 0.288 30 I C -0.995 175.047 176.117 -0.125 0.000 0.999 30 I CA -0.330 60.975 61.300 0.008 0.000 1.163 30 I CB 0.913 38.920 38.000 0.011 0.000 1.316 30 I HN 0.353 nan 8.210 nan 0.000 0.454 31 F N 6.768 126.746 119.950 0.047 0.000 2.385 31 F HA 0.436 4.963 4.527 -0.001 0.000 0.360 31 F C -0.172 175.663 175.800 0.058 0.000 1.122 31 F CA -0.558 57.470 58.000 0.047 0.000 1.090 31 F CB 1.017 40.040 39.000 0.038 0.000 1.150 31 F HN 0.195 nan 8.300 nan 0.000 0.472 32 L N 2.664 123.975 121.223 0.148 0.000 2.312 32 L HA 0.404 4.743 4.340 -0.001 0.000 0.281 32 L C 0.487 177.439 176.870 0.137 0.000 1.070 32 L CA -0.006 54.918 54.840 0.140 0.000 0.805 32 L CB 1.240 43.361 42.059 0.103 0.000 1.174 32 L HN 0.486 nan 8.230 nan 0.000 0.434 33 S N 0.783 116.561 115.700 0.131 0.000 2.593 33 S HA 0.387 4.856 4.470 -0.001 0.000 0.269 33 S C 0.510 175.139 174.600 0.048 0.000 1.334 33 S CA -0.410 57.816 58.200 0.043 0.000 1.015 33 S CB 0.858 64.069 63.200 0.018 0.000 0.912 33 S HN 0.841 nan 8.310 nan 0.000 0.541 34 G N 1.661 110.447 108.800 -0.024 0.000 2.340 34 G HA2 0.240 4.199 3.960 -0.001 0.000 0.245 34 G HA3 0.240 4.199 3.960 -0.001 0.000 0.245 34 G C -0.452 174.490 174.900 0.068 0.000 1.294 34 G CA -0.274 44.848 45.100 0.038 0.000 0.896 34 G HN 0.467 nan 8.290 nan 0.000 0.522 35 Q N 0.465 120.332 119.800 0.111 0.000 2.312 35 Q HA 0.508 4.847 4.340 -0.001 0.000 0.263 35 Q C 0.335 176.405 176.000 0.115 0.000 0.995 35 Q CA -0.500 55.376 55.803 0.121 0.000 0.853 35 Q CB 2.345 31.151 28.738 0.113 0.000 1.300 35 Q HN 0.718 nan 8.270 nan 0.000 0.448 36 I N -1.181 119.453 120.570 0.108 0.000 3.023 36 I HA 0.628 4.797 4.170 -0.001 0.000 0.312 36 I C -2.243 173.927 176.117 0.089 0.000 1.056 36 I CA -2.907 58.451 61.300 0.098 0.000 1.033 36 I CB 2.350 40.402 38.000 0.086 0.000 1.233 36 I HN 0.259 nan 8.210 nan 0.000 0.462 37 P HA 0.168 nan 4.420 nan 0.000 0.249 37 P C -0.755 176.579 177.300 0.056 0.000 1.737 37 P CA 0.149 63.291 63.100 0.070 0.000 1.128 37 P CB 0.178 31.922 31.700 0.073 0.000 1.942 38 V N 2.530 122.476 119.914 0.054 0.000 2.760 38 V HA 0.316 4.436 4.120 -0.001 0.000 0.309 38 V C 0.872 176.988 176.094 0.037 0.000 1.077 38 V CA -0.541 61.787 62.300 0.047 0.000 0.910 38 V CB 2.385 34.242 31.823 0.057 0.000 1.008 38 V HN 0.400 nan 8.190 nan 0.000 0.424 39 T N 2.141 116.712 114.554 0.028 0.000 2.788 39 T HA 0.284 4.633 4.350 -0.001 0.000 0.287 39 T C -1.861 172.849 174.700 0.016 0.000 1.007 39 T CA -1.424 60.687 62.100 0.018 0.000 1.005 39 T CB 1.165 70.041 68.868 0.014 0.000 1.012 39 T HN 0.431 nan 8.240 nan 0.000 0.530 40 P HA -0.057 nan 4.420 nan 0.000 0.218 40 P C 0.539 177.847 177.300 0.012 0.000 1.148 40 P CA 1.106 64.207 63.100 0.002 0.000 0.822 40 P CB -0.195 31.499 31.700 -0.010 0.000 0.784 41 D N -1.990 118.418 120.400 0.012 0.000 2.434 41 D HA 0.006 4.645 4.640 -0.001 0.000 0.232 41 D C -0.043 176.267 176.300 0.018 0.000 1.166 41 D CA -0.444 53.564 54.000 0.014 0.000 0.830 41 D CB -1.406 39.401 40.800 0.010 0.000 0.960 41 D HN -0.014 nan 8.370 nan 0.000 0.497 42 N N 0.055 118.769 118.700 0.024 0.000 2.741 42 N HA -0.195 4.545 4.740 -0.001 0.000 0.250 42 N C -0.792 174.734 175.510 0.026 0.000 1.115 42 N CA 0.682 53.749 53.050 0.029 0.000 0.724 42 N CB -1.320 37.183 38.487 0.027 0.000 1.090 42 N HN 0.521 nan 8.380 nan 0.000 0.558 43 K N 0.566 120.980 120.400 0.024 0.000 2.183 43 K HA 0.372 4.691 4.320 -0.001 0.000 0.274 43 K C 0.293 176.909 176.600 0.026 0.000 1.009 43 K CA -0.913 55.388 56.287 0.022 0.000 0.888 43 K CB 1.182 33.693 32.500 0.018 0.000 1.078 43 K HN -0.101 nan 8.250 nan 0.000 0.459 44 L N 2.930 124.169 121.223 0.027 0.000 2.499 44 L HA 0.006 4.345 4.340 -0.001 0.000 0.273 44 L C -0.175 176.712 176.870 0.027 0.000 1.195 44 L CA 0.322 55.181 54.840 0.031 0.000 0.882 44 L CB 0.665 42.742 42.059 0.030 0.000 1.133 44 L HN 0.343 nan 8.230 nan 0.000 0.483 45 V N 4.378 124.310 119.914 0.030 0.000 2.555 45 V HA 0.271 4.390 4.120 -0.001 0.000 0.286 45 V C 1.213 177.322 176.094 0.024 0.000 1.044 45 V CA 0.587 62.903 62.300 0.027 0.000 1.026 45 V CB 0.704 32.545 31.823 0.030 0.000 0.981 45 V HN 1.023 nan 8.190 nan 0.000 0.480 46 E N 4.339 124.551 120.200 0.019 0.000 2.021 46 E HA 0.131 4.480 4.350 -0.001 0.000 0.191 46 E C 1.748 178.357 176.600 0.013 0.000 0.971 46 E CA 0.788 57.198 56.400 0.017 0.000 0.825 46 E CB -1.249 28.460 29.700 0.015 0.000 0.788 46 E HN 1.016 nan 8.360 nan 0.000 0.460 47 G N 1.002 109.809 108.800 0.011 0.000 2.081 47 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.864 47 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.864 47 G C 1.157 176.056 174.900 -0.001 0.000 1.118 47 G CA 1.980 47.084 45.100 0.007 0.000 1.148 47 G HN 1.262 nan 8.290 nan 0.000 0.671 48 S N -1.234 114.463 115.700 -0.005 0.000 2.655 48 S HA 0.375 4.845 4.470 -0.001 0.000 0.265 48 S C 1.639 176.218 174.600 -0.034 0.000 1.240 48 S CA -0.469 57.719 58.200 -0.020 0.000 0.986 48 S CB 1.056 64.250 63.200 -0.010 0.000 0.985 48 S HN 0.312 nan 8.310 nan 0.000 0.562 49 I N 0.874 121.400 120.570 -0.073 0.000 2.361 49 I HA -0.127 4.043 4.170 -0.001 0.000 0.251 49 I C 2.771 178.891 176.117 0.004 0.000 1.133 49 I CA 1.582 62.836 61.300 -0.078 0.000 1.413 49 I CB -2.287 35.624 38.000 -0.148 0.000 1.073 49 I HN 0.852 nan 8.210 nan 0.000 0.424 50 A N 0.692 123.512 122.820 -0.001 0.000 1.902 50 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 50 A C 1.997 179.590 177.584 0.016 0.000 1.181 50 A CA 1.785 53.825 52.037 0.005 0.000 0.623 50 A CB -0.541 18.457 19.000 -0.003 0.000 0.818 50 A HN 0.359 nan 8.150 nan 0.000 0.443 51 D N -0.063 120.345 120.400 0.013 0.000 2.117 51 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 51 D C 1.917 178.234 176.300 0.029 0.000 0.987 51 D CA 1.487 55.498 54.000 0.018 0.000 0.829 51 D CB -0.260 40.548 40.800 0.013 0.000 0.961 51 D HN 0.512 nan 8.370 nan 0.000 0.460 52 K N 0.829 121.250 120.400 0.036 0.000 2.025 52 K HA -0.029 4.290 4.320 -0.001 0.000 0.207 52 K C 2.230 178.887 176.600 0.094 0.000 1.049 52 K CA 1.153 57.475 56.287 0.058 0.000 0.933 52 K CB -0.115 32.417 32.500 0.054 0.000 0.714 52 K HN 0.005 nan 8.250 nan 0.000 0.438 53 A N 1.392 124.283 122.820 0.120 0.000 1.933 53 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 53 A C 2.081 179.699 177.584 0.058 0.000 1.175 53 A CA 1.802 53.933 52.037 0.156 0.000 0.628 53 A CB -0.426 18.617 19.000 0.071 0.000 0.814 53 A HN 0.280 nan 8.150 nan 0.000 0.444 54 E N -0.333 119.887 120.200 0.034 0.000 2.085 54 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 54 E C 2.138 178.727 176.600 -0.017 0.000 0.994 54 E CA 1.863 58.276 56.400 0.020 0.000 0.801 54 E CB -0.267 29.461 29.700 0.046 0.000 0.743 54 E HN 0.590 nan 8.360 nan 0.000 0.453 55 Q N -0.349 119.458 119.800 0.012 0.000 2.119 55 Q HA -0.047 4.292 4.340 -0.001 0.000 0.201 55 Q C 2.093 178.096 176.000 0.005 0.000 0.972 55 Q CA 1.494 57.300 55.803 0.005 0.000 0.847 55 Q CB -0.323 28.429 28.738 0.023 0.000 0.903 55 Q HN 0.251 nan 8.270 nan 0.000 0.433 56 V N 0.388 120.330 119.914 0.046 0.000 2.287 56 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 56 V C 2.207 178.319 176.094 0.029 0.000 1.053 56 V CA 1.980 64.327 62.300 0.078 0.000 1.027 56 V CB -0.514 31.414 31.823 0.176 0.000 0.646 56 V HN 0.401 nan 8.190 nan 0.000 0.447 57 I N -0.735 119.807 120.570 -0.046 0.000 2.315 57 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 57 I C 2.685 178.638 176.117 -0.274 0.000 1.117 57 I CA 0.983 62.163 61.300 -0.201 0.000 1.404 57 I CB -0.408 37.301 38.000 -0.485 0.000 1.071 57 I HN 0.308 nan 8.210 nan 0.000 0.419 58 Q N 0.781 120.443 119.800 -0.231 0.000 2.084 58 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 58 Q C 1.864 177.802 176.000 -0.102 0.000 0.978 58 Q CA 1.680 57.382 55.803 -0.168 0.000 0.844 58 Q CB -0.676 28.004 28.738 -0.097 0.000 0.898 58 Q HN 0.636 nan 8.270 nan 0.000 0.426 59 N N 0.073 118.734 118.700 -0.064 0.000 2.069 59 N HA -0.139 4.600 4.740 -0.001 0.000 0.191 59 N C 1.801 177.288 175.510 -0.038 0.000 1.031 59 N CA 0.833 53.857 53.050 -0.043 0.000 0.852 59 N CB -0.035 38.450 38.487 -0.003 0.000 1.018 59 N HN 0.138 nan 8.380 nan 0.000 0.423 60 I N 1.783 122.342 120.570 -0.018 0.000 2.226 60 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 60 I C 2.395 178.501 176.117 -0.019 0.000 1.100 60 I CA 1.340 62.647 61.300 0.011 0.000 1.374 60 I CB -0.914 37.119 38.000 0.055 0.000 1.057 60 I HN 0.190 nan 8.210 nan 0.000 0.413 61 K N 0.952 121.307 120.400 -0.075 0.000 2.063 61 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 61 K C 1.836 178.405 176.600 -0.051 0.000 1.048 61 K CA 1.542 57.781 56.287 -0.080 0.000 0.928 61 K CB 0.032 32.449 32.500 -0.139 0.000 0.713 61 K HN 0.272 nan 8.250 nan 0.000 0.442 62 N N 0.366 119.031 118.700 -0.058 0.000 2.188 62 N HA -0.127 4.613 4.740 -0.001 0.000 0.184 62 N C 1.781 177.263 175.510 -0.046 0.000 1.018 62 N CA 1.075 54.093 53.050 -0.053 0.000 0.858 62 N CB -0.202 38.245 38.487 -0.067 0.000 0.989 62 N HN 0.025 nan 8.380 nan 0.000 0.426 63 V N 1.666 121.553 119.914 -0.045 0.000 2.427 63 V HA -0.122 3.997 4.120 -0.001 0.000 0.248 63 V C 2.400 178.503 176.094 0.015 0.000 1.051 63 V CA 0.978 63.268 62.300 -0.017 0.000 1.048 63 V CB -0.439 31.391 31.823 0.011 0.000 0.666 63 V HN 0.208 nan 8.190 nan 0.000 0.456 64 L N -0.461 120.770 121.223 0.013 0.000 2.046 64 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 64 L C 2.778 179.653 176.870 0.010 0.000 1.077 64 L CA 1.395 56.246 54.840 0.019 0.000 0.747 64 L CB -0.610 41.461 42.059 0.019 0.000 0.896 64 L HN 0.312 nan 8.230 nan 0.000 0.432 65 E N 0.227 120.426 120.200 -0.002 0.000 2.051 65 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 65 E C 2.275 178.878 176.600 0.004 0.000 0.991 65 E CA 1.464 57.861 56.400 -0.004 0.000 0.799 65 E CB -0.291 29.402 29.700 -0.012 0.000 0.748 65 E HN 0.460 nan 8.360 nan 0.000 0.449 66 A N 0.672 123.496 122.820 0.007 0.000 2.070 66 A HA -0.075 4.244 4.320 -0.001 0.000 0.220 66 A C 2.194 179.797 177.584 0.031 0.000 1.159 66 A CA 1.309 53.357 52.037 0.019 0.000 0.656 66 A CB -0.154 18.859 19.000 0.023 0.000 0.800 66 A HN 0.111 nan 8.150 nan 0.000 0.453 67 S N -0.502 115.218 115.700 0.033 0.000 2.575 67 S HA 0.088 4.557 4.470 -0.001 0.000 0.215 67 S C 0.657 175.274 174.600 0.028 0.000 0.966 67 S CA 0.198 58.421 58.200 0.039 0.000 0.911 67 S CB -0.474 62.754 63.200 0.047 0.000 0.780 67 S HN 0.788 nan 8.310 nan 0.000 0.514 68 N N 0.928 119.639 118.700 0.018 0.000 2.783 68 N HA -0.176 4.564 4.740 -0.001 0.000 0.247 68 N C -0.471 175.043 175.510 0.007 0.000 1.089 68 N CA 0.509 53.566 53.050 0.011 0.000 0.690 68 N CB -0.968 37.527 38.487 0.014 0.000 0.991 68 N HN 0.360 nan 8.380 nan 0.000 0.552 69 S N -1.079 114.624 115.700 0.005 0.000 2.903 69 S HA 0.875 5.344 4.470 -0.001 0.000 0.314 69 S C -1.071 173.526 174.600 -0.005 0.000 1.177 69 S CA 0.386 58.586 58.200 -0.000 0.000 0.859 69 S CB 2.048 65.251 63.200 0.006 0.000 1.265 69 S HN 0.669 nan 8.310 nan 0.000 0.584 70 S N -0.260 115.436 115.700 -0.006 0.000 2.615 70 S HA 0.470 4.939 4.470 -0.001 0.000 0.269 70 S C 0.453 175.061 174.600 0.014 0.000 1.161 70 S CA -0.809 57.385 58.200 -0.010 0.000 0.817 70 S CB 0.369 63.551 63.200 -0.030 0.000 1.131 70 S HN 0.547 nan 8.310 nan 0.000 0.467 71 L N 0.611 121.843 121.223 0.015 0.000 2.083 71 L HA -0.081 4.258 4.340 -0.001 0.000 0.209 71 L C 1.545 178.513 176.870 0.164 0.000 1.083 71 L CA 1.490 56.386 54.840 0.093 0.000 0.752 71 L CB -0.563 41.438 42.059 -0.097 0.000 0.899 71 L HN 0.690 nan 8.230 nan 0.000 0.433 72 D N -0.198 120.186 120.400 -0.026 0.000 2.310 72 D HA -0.095 4.545 4.640 -0.001 0.000 0.212 72 D C 1.712 177.676 176.300 -0.560 0.000 0.965 72 D CA 0.878 54.711 54.000 -0.278 0.000 0.879 72 D CB 0.027 40.704 40.800 -0.204 0.000 0.921 72 D HN 0.213 nan 8.370 nan 0.000 0.510 73 R N 0.019 120.403 120.500 -0.194 0.000 2.507 73 R HA 0.184 4.523 4.340 -0.001 0.000 0.298 73 R C -0.281 176.035 176.300 0.027 0.000 0.999 73 R CA -0.165 55.860 56.100 -0.125 0.000 1.082 73 R CB 1.047 31.307 30.300 -0.068 0.000 1.246 73 R HN -0.026 nan 8.270 nan 0.000 0.553 74 V N 1.178 121.193 119.914 0.168 0.000 2.555 74 V HA -0.005 4.115 4.120 -0.001 0.000 0.286 74 V C 1.368 177.580 176.094 0.197 0.000 1.044 74 V CA 0.192 62.600 62.300 0.180 0.000 1.026 74 V CB 1.740 33.698 31.823 0.225 0.000 0.981 74 V HN 0.004 nan 8.190 nan 0.000 0.480 75 V N 3.584 123.525 119.914 0.045 0.000 2.581 75 V HA 0.186 4.306 4.120 -0.001 0.000 0.240 75 V C 0.512 176.576 176.094 -0.050 0.000 1.054 75 V CA 0.918 63.223 62.300 0.009 0.000 1.076 75 V CB 0.095 31.897 31.823 -0.036 0.000 0.748 75 V HN 0.846 nan 8.190 nan 0.000 0.474 76 K N -0.222 120.132 120.400 -0.077 0.000 2.525 76 K HA 0.616 4.935 4.320 -0.001 0.000 0.254 76 K C -1.792 174.757 176.600 -0.084 0.000 0.934 76 K CA -0.322 55.913 56.287 -0.086 0.000 0.802 76 K CB 2.321 34.781 32.500 -0.067 0.000 1.295 76 K HN -0.110 nan 8.250 nan 0.000 0.433 77 V N 3.440 123.299 119.914 -0.091 0.000 2.735 77 V HA 0.535 4.655 4.120 -0.001 0.000 0.310 77 V C -1.087 174.943 176.094 -0.106 0.000 1.061 77 V CA -0.930 61.332 62.300 -0.064 0.000 0.913 77 V CB 2.121 33.928 31.823 -0.025 0.000 1.005 77 V HN 0.860 nan 8.190 nan 0.000 0.428 78 N N 3.686 122.313 118.700 -0.122 0.000 2.354 78 N HA 0.644 5.383 4.740 -0.001 0.000 0.287 78 N C -1.285 173.971 175.510 -0.423 0.000 1.016 78 N CA -0.550 52.320 53.050 -0.299 0.000 0.871 78 N CB 1.647 39.969 38.487 -0.275 0.000 1.299 78 N HN 0.421 nan 8.380 nan 0.000 0.482 79 I N 2.601 122.827 120.570 -0.574 0.000 2.404 79 I HA 0.427 4.597 4.170 -0.001 0.000 0.293 79 I C -0.755 174.922 176.117 -0.733 0.000 0.992 79 I CA -0.617 60.351 61.300 -0.553 0.000 1.149 79 I CB 0.540 38.202 38.000 -0.564 0.000 1.315 79 I HN 0.425 nan 8.210 nan 0.000 0.446 80 F N 6.062 125.916 119.950 -0.161 0.000 2.460 80 F HA 0.529 5.055 4.527 -0.002 0.000 0.341 80 F C -0.026 175.702 175.800 -0.120 0.000 1.130 80 F CA -0.565 57.368 58.000 -0.111 0.000 0.962 80 F CB 1.479 40.437 39.000 -0.069 0.000 1.171 80 F HN 0.105 nan 8.300 nan 0.000 0.436 81 L N 2.643 123.891 121.223 0.042 0.000 2.331 81 L HA 0.589 4.928 4.340 -0.001 0.000 0.275 81 L C 1.018 177.927 176.870 0.065 0.000 1.022 81 L CA -0.729 54.130 54.840 0.032 0.000 0.812 81 L CB 1.902 43.973 42.059 0.020 0.000 1.257 81 L HN 0.800 nan 8.230 nan 0.000 0.435 82 A N 0.767 123.639 122.820 0.087 0.000 2.123 82 A HA 0.004 4.323 4.320 -0.001 0.000 0.214 82 A C 0.301 177.892 177.584 0.012 0.000 1.152 82 A CA 0.848 52.922 52.037 0.061 0.000 0.728 82 A CB -0.161 18.890 19.000 0.085 0.000 0.814 82 A HN 0.732 nan 8.150 nan 0.000 0.464 83 D N -1.503 118.884 120.400 -0.022 0.000 2.763 83 D HA 0.236 4.875 4.640 -0.001 0.000 0.235 83 D C 0.243 176.456 176.300 -0.144 0.000 1.334 83 D CA -0.609 53.292 54.000 -0.165 0.000 0.950 83 D CB 0.895 41.439 40.800 -0.427 0.000 1.433 83 D HN -0.086 nan 8.370 nan 0.000 0.580 84 I N 3.711 124.223 120.570 -0.096 0.000 2.530 84 I HA -0.162 4.007 4.170 -0.001 0.000 0.257 84 I C 1.366 177.473 176.117 -0.016 0.000 1.179 84 I CA 1.179 62.440 61.300 -0.063 0.000 1.440 84 I CB -0.149 37.785 38.000 -0.110 0.000 1.087 84 I HN 0.374 nan 8.210 nan 0.000 0.440 85 N N -0.170 118.479 118.700 -0.085 0.000 2.573 85 N HA -0.132 4.608 4.740 -0.001 0.000 0.187 85 N C 1.091 176.667 175.510 0.110 0.000 1.107 85 N CA 0.702 53.741 53.050 -0.019 0.000 0.918 85 N CB -0.355 38.088 38.487 -0.074 0.000 0.966 85 N HN 0.503 nan 8.380 nan 0.000 0.448 86 H N -1.052 118.098 119.070 0.133 0.000 2.539 86 H HA 0.072 4.628 4.556 -0.001 0.000 0.267 86 H C 1.407 176.869 175.328 0.223 0.000 0.982 86 H CA -0.463 55.676 56.048 0.152 0.000 1.146 86 H CB -0.355 29.483 29.762 0.128 0.000 1.382 86 H HN 0.156 nan 8.280 nan 0.000 0.577 87 F N 2.131 122.178 119.950 0.161 0.000 2.043 87 F HA -0.311 4.216 4.527 -0.001 0.000 0.297 87 F C 2.455 178.354 175.800 0.166 0.000 1.118 87 F CA 1.778 59.854 58.000 0.127 0.000 1.202 87 F CB -0.526 38.506 39.000 0.053 0.000 0.965 87 F HN 0.182 nan 8.300 nan 0.000 0.482 88 A N -0.364 122.541 122.820 0.141 0.000 1.902 88 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 88 A C 2.141 179.736 177.584 0.018 0.000 1.181 88 A CA 1.893 53.935 52.037 0.007 0.000 0.623 88 A CB -0.974 18.076 19.000 0.083 0.000 0.818 88 A HN 0.581 nan 8.150 nan 0.000 0.443 89 E N -1.554 118.702 120.200 0.094 0.000 2.110 89 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 89 E C 1.742 178.380 176.600 0.065 0.000 0.988 89 E CA 1.283 57.725 56.400 0.070 0.000 0.804 89 E CB -0.248 29.502 29.700 0.083 0.000 0.745 89 E HN 0.711 nan 8.360 nan 0.000 0.458 90 F N 2.251 122.202 119.950 0.002 0.000 2.113 90 F HA -0.170 4.356 4.527 -0.001 0.000 0.297 90 F C 1.843 177.640 175.800 -0.004 0.000 1.103 90 F CA 1.271 59.277 58.000 0.010 0.000 1.248 90 F CB -0.140 38.867 39.000 0.011 0.000 0.999 90 F HN -0.084 nan 8.300 nan 0.000 0.475 91 N N 0.318 118.983 118.700 -0.058 0.000 2.137 91 N HA -0.183 4.556 4.740 -0.001 0.000 0.190 91 N C 2.027 177.480 175.510 -0.095 0.000 1.017 91 N CA 1.580 54.542 53.050 -0.147 0.000 0.859 91 N CB -0.696 37.606 38.487 -0.309 0.000 1.002 91 N HN 0.283 nan 8.380 nan 0.000 0.428 92 S N 0.042 115.685 115.700 -0.094 0.000 2.356 92 S HA -0.040 4.429 4.470 -0.001 0.000 0.223 92 S C 2.208 176.759 174.600 -0.081 0.000 1.032 92 S CA 0.794 58.954 58.200 -0.067 0.000 1.005 92 S CB -0.213 62.958 63.200 -0.048 0.000 0.867 92 S HN 0.103 nan 8.310 nan 0.000 0.449 93 V N 0.511 120.350 119.914 -0.125 0.000 2.427 93 V HA -0.165 3.954 4.120 -0.001 0.000 0.248 93 V C 1.897 177.960 176.094 -0.051 0.000 1.051 93 V CA 1.669 63.912 62.300 -0.094 0.000 1.048 93 V CB -0.768 30.988 31.823 -0.111 0.000 0.666 93 V HN 0.522 nan 8.190 nan 0.000 0.456 94 Y N 1.529 121.630 120.300 -0.332 0.000 2.128 94 Y HA -0.276 4.274 4.550 -0.001 0.000 0.284 94 Y C 2.428 178.365 175.900 0.062 0.000 1.154 94 Y CA 1.827 59.840 58.100 -0.145 0.000 1.149 94 Y CB -0.409 37.887 38.460 -0.272 0.000 0.976 94 Y HN 0.170 nan 8.280 nan 0.000 0.505 95 A N 0.113 123.008 122.820 0.124 0.000 2.070 95 A HA -0.205 4.115 4.320 -0.001 0.000 0.220 95 A C 2.236 179.771 177.584 -0.081 0.000 1.159 95 A CA 1.691 53.761 52.037 0.056 0.000 0.656 95 A CB -0.757 18.270 19.000 0.046 0.000 0.800 95 A HN 0.568 nan 8.150 nan 0.000 0.453 96 K N -1.518 118.786 120.400 -0.160 0.000 2.097 96 K HA -0.153 4.166 4.320 -0.001 0.000 0.205 96 K C 1.431 177.714 176.600 -0.528 0.000 1.050 96 K CA 1.650 57.734 56.287 -0.338 0.000 0.938 96 K CB -0.260 31.986 32.500 -0.424 0.000 0.718 96 K HN 0.563 nan 8.250 nan 0.000 0.442 97 Y N -1.033 119.033 120.300 -0.389 0.000 2.476 97 Y HA 0.124 4.674 4.550 -0.001 0.000 0.283 97 Y C 0.170 175.562 175.900 -0.847 0.000 1.109 97 Y CA 0.119 57.837 58.100 -0.638 0.000 1.246 97 Y CB 0.499 38.455 38.460 -0.841 0.000 1.068 97 Y HN -0.122 nan 8.280 nan 0.000 0.552 98 F N 1.926 121.771 119.950 -0.175 0.000 2.366 98 F HA 0.274 4.801 4.527 -0.001 0.000 0.357 98 F C 0.627 176.366 175.800 -0.101 0.000 1.107 98 F CA -0.857 57.041 58.000 -0.171 0.000 1.208 98 F CB 0.219 38.994 39.000 -0.375 0.000 1.464 98 F HN 0.076 nan 8.300 nan 0.000 0.501 99 N N -0.507 118.213 118.700 0.033 0.000 2.652 99 N HA -0.058 4.681 4.740 -0.001 0.000 0.226 99 N C 1.725 177.263 175.510 0.045 0.000 1.023 99 N CA 1.135 54.195 53.050 0.017 0.000 1.126 99 N CB -0.727 37.736 38.487 -0.040 0.000 1.476 99 N HN 0.350 nan 8.380 nan 0.000 0.537 100 T N -1.803 112.780 114.554 0.048 0.000 2.904 100 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 100 T C 0.631 175.407 174.700 0.126 0.000 1.059 100 T CA 0.970 63.109 62.100 0.065 0.000 1.137 100 T CB -0.622 68.275 68.868 0.049 0.000 0.879 100 T HN 0.398 nan 8.240 nan 0.000 0.467 101 H N 1.532 120.640 119.070 0.064 0.000 2.541 101 H HA 0.551 5.107 4.556 -0.001 0.000 0.316 101 H C -0.961 174.459 175.328 0.155 0.000 1.043 101 H CA -0.896 55.211 56.048 0.099 0.000 1.232 101 H CB 0.707 30.539 29.762 0.117 0.000 1.406 101 H HN 0.149 nan 8.280 nan 0.000 0.469 102 K N 6.966 127.155 120.400 -0.352 0.000 2.527 102 K HA 0.291 4.611 4.320 -0.001 0.000 0.240 102 K C -2.551 173.813 176.600 -0.392 0.000 0.989 102 K CA -1.822 54.315 56.287 -0.251 0.000 0.985 102 K CB 1.319 33.773 32.500 -0.076 0.000 1.221 102 K HN 0.524 nan 8.250 nan 0.000 0.458 103 P HA -0.038 nan 4.420 nan 0.000 0.270 103 P C -0.421 176.768 177.300 -0.185 0.000 1.227 103 P CA -0.273 62.628 63.100 -0.333 0.000 0.788 103 P CB 0.541 32.020 31.700 -0.370 0.000 0.926 104 A N 1.711 124.456 122.820 -0.126 0.000 2.406 104 A HA 0.475 4.794 4.320 -0.001 0.000 0.243 104 A C 0.282 177.809 177.584 -0.095 0.000 1.082 104 A CA 0.275 52.261 52.037 -0.086 0.000 0.786 104 A CB -0.027 18.937 19.000 -0.061 0.000 1.029 104 A HN 0.600 nan 8.150 nan 0.000 0.495 105 R N -0.356 120.094 120.500 -0.084 0.000 2.663 105 R HA 0.569 4.908 4.340 -0.001 0.000 0.267 105 R C -1.562 174.673 176.300 -0.109 0.000 1.038 105 R CA -0.318 55.716 56.100 -0.111 0.000 0.886 105 R CB 1.935 32.151 30.300 -0.140 0.000 1.249 105 R HN 0.779 nan 8.270 nan 0.000 0.463 106 S N 0.629 116.239 115.700 -0.151 0.000 2.569 106 S HA 0.654 5.123 4.470 -0.001 0.000 0.280 106 S C -1.747 172.715 174.600 -0.230 0.000 1.111 106 S CA -0.585 57.521 58.200 -0.156 0.000 0.887 106 S CB 1.884 64.993 63.200 -0.152 0.000 1.095 106 S HN 0.649 nan 8.310 nan 0.000 0.476 107 C N 3.141 122.329 119.300 -0.187 0.000 2.811 107 C HA 0.859 5.318 4.460 -0.001 0.000 0.352 107 C C -1.258 173.631 174.990 -0.168 0.000 1.098 107 C CA -0.233 58.663 59.018 -0.203 0.000 1.295 107 C CB -0.222 27.503 27.740 -0.025 0.000 1.758 107 C HN 0.932 nan 8.230 nan 0.000 0.488 108 V N 2.851 122.655 119.914 -0.182 0.000 3.114 108 V HA 1.001 5.121 4.120 -0.001 0.000 0.308 108 V C -0.218 175.859 176.094 -0.028 0.000 1.168 108 V CA -0.283 61.963 62.300 -0.090 0.000 1.015 108 V CB 1.492 33.302 31.823 -0.022 0.000 1.050 108 V HN 1.645 nan 8.190 nan 0.000 0.433 109 A N 2.506 125.313 122.820 -0.022 0.000 2.276 109 A HA 0.882 5.201 4.320 -0.001 0.000 0.316 109 A C -0.002 177.600 177.584 0.030 0.000 1.229 109 A CA -0.068 51.970 52.037 0.001 0.000 0.851 109 A CB 0.934 19.911 19.000 -0.038 0.000 1.165 109 A HN 2.196 nan 8.150 nan 0.000 0.513 110 V N -0.141 119.808 119.914 0.058 0.000 3.302 110 V HA 0.825 4.944 4.120 -0.001 0.000 0.316 110 V C 1.253 177.353 176.094 0.011 0.000 1.111 110 V CA 0.039 62.363 62.300 0.041 0.000 1.029 110 V CB 0.878 32.725 31.823 0.041 0.000 1.170 110 V HN 1.146 nan 8.190 nan 0.000 0.452 111 A N 0.434 123.252 122.820 -0.004 0.000 1.872 111 A HA 0.697 5.017 4.320 -0.001 0.000 0.214 111 A C 1.226 178.807 177.584 -0.005 0.000 1.187 111 A CA 1.434 53.466 52.037 -0.008 0.000 0.614 111 A CB -0.553 18.439 19.000 -0.014 0.000 0.826 111 A HN 2.223 nan 8.150 nan 0.000 0.442 112 A N -2.117 120.697 122.820 -0.010 0.000 2.608 112 A HA 0.660 4.979 4.320 -0.001 0.000 0.292 112 A C -1.262 176.312 177.584 -0.017 0.000 1.066 112 A CA -0.532 51.502 52.037 -0.005 0.000 0.676 112 A CB 0.489 19.486 19.000 -0.006 0.000 1.277 112 A HN 0.336 nan 8.150 nan 0.000 0.413 113 L N 0.300 121.521 121.223 -0.004 0.000 2.309 113 L HA 0.579 4.918 4.340 -0.001 0.000 0.261 113 L C -2.413 174.457 176.870 -0.001 0.000 1.021 113 L CA -2.347 52.486 54.840 -0.012 0.000 0.823 113 L CB 2.218 44.284 42.059 0.012 0.000 1.366 113 L HN 0.447 nan 8.230 nan 0.000 0.423 114 P HA 0.120 nan 4.420 nan 0.000 0.265 114 P C 0.203 177.520 177.300 0.028 0.000 1.187 114 P CA 0.033 63.142 63.100 0.015 0.000 0.766 114 P CB 0.306 32.021 31.700 0.026 0.000 0.820 115 L N 0.905 122.145 121.223 0.028 0.000 4.367 115 L HA -0.315 4.024 4.340 -0.001 0.000 0.424 115 L C 1.205 178.094 176.870 0.031 0.000 1.152 115 L CA 0.670 55.528 54.840 0.031 0.000 0.974 115 L CB -2.496 39.587 42.059 0.039 0.000 2.012 115 L HN 0.885 nan 8.230 nan 0.000 0.922 116 G N -0.550 108.267 108.800 0.028 0.000 2.203 116 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.263 116 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.263 116 G C 0.381 175.307 174.900 0.043 0.000 1.012 116 G CA 0.676 45.795 45.100 0.032 0.000 0.749 116 G HN 1.055 nan 8.290 nan 0.000 0.512 117 V N -3.290 116.652 119.914 0.046 0.000 3.185 117 V HA 0.531 4.650 4.120 -0.001 0.000 0.305 117 V C 1.256 177.393 176.094 0.072 0.000 1.090 117 V CA 0.450 62.785 62.300 0.058 0.000 1.107 117 V CB 1.017 32.876 31.823 0.060 0.000 1.061 117 V HN 0.044 nan 8.190 nan 0.000 0.480 118 D N 1.122 121.573 120.400 0.085 0.000 2.289 118 D HA 0.128 4.768 4.640 -0.001 0.000 0.207 118 D C 0.658 177.029 176.300 0.119 0.000 0.966 118 D CA 1.336 55.409 54.000 0.122 0.000 0.868 118 D CB 0.332 41.195 40.800 0.105 0.000 0.943 118 D HN 0.776 nan 8.370 nan 0.000 0.514 119 M N -1.090 118.565 119.600 0.091 0.000 2.732 119 M HA 0.467 4.947 4.480 -0.001 0.000 0.272 119 M C -2.053 174.298 176.300 0.085 0.000 1.203 119 M CA -0.587 54.753 55.300 0.067 0.000 0.841 119 M CB 3.242 35.850 32.600 0.014 0.000 1.685 119 M HN -0.259 nan 8.290 nan 0.000 0.492 120 E N 2.236 122.499 120.200 0.105 0.000 2.290 120 E HA 0.689 5.038 4.350 -0.001 0.000 0.274 120 E C -2.070 174.641 176.600 0.186 0.000 0.889 120 E CA -0.568 55.922 56.400 0.150 0.000 0.760 120 E CB 2.859 32.645 29.700 0.144 0.000 1.206 120 E HN 0.848 nan 8.360 nan 0.000 0.419 121 M N 4.292 123.992 119.600 0.165 0.000 2.326 121 M HA 0.374 4.853 4.480 -0.001 0.000 0.306 121 M C -1.537 174.859 176.300 0.160 0.000 1.054 121 M CA -0.315 55.075 55.300 0.149 0.000 0.922 121 M CB 1.582 34.305 32.600 0.205 0.000 1.632 121 M HN 0.570 nan 8.290 nan 0.000 0.436 122 E N 3.809 124.097 120.200 0.146 0.000 2.339 122 E HA 0.959 5.308 4.350 -0.001 0.000 0.262 122 E C -1.689 174.967 176.600 0.093 0.000 0.934 122 E CA -1.215 55.264 56.400 0.133 0.000 0.802 122 E CB 2.334 32.134 29.700 0.167 0.000 1.275 122 E HN 0.764 nan 8.360 nan 0.000 0.427 123 A N 1.059 123.924 122.820 0.076 0.000 2.610 123 A HA 0.659 4.979 4.320 -0.001 0.000 0.291 123 A C -1.510 176.053 177.584 -0.034 0.000 1.086 123 A CA -0.869 51.184 52.037 0.027 0.000 0.677 123 A CB 1.189 20.221 19.000 0.054 0.000 1.278 123 A HN 0.565 nan 8.150 nan 0.000 0.414 124 I N 0.353 120.854 120.570 -0.116 0.000 2.498 124 I HA 0.683 4.852 4.170 -0.001 0.000 0.290 124 I C 0.231 176.239 176.117 -0.181 0.000 1.032 124 I CA -0.446 60.677 61.300 -0.295 0.000 1.073 124 I CB 2.033 39.765 38.000 -0.447 0.000 1.251 124 I HN 0.930 nan 8.210 nan 0.000 0.426 125 A N 4.177 126.895 122.820 -0.170 0.000 2.532 125 A HA 0.966 5.286 4.320 -0.001 0.000 0.290 125 A C -1.213 176.326 177.584 -0.076 0.000 1.143 125 A CA -0.706 51.288 52.037 -0.073 0.000 0.728 125 A CB 1.752 20.744 19.000 -0.014 0.000 1.317 125 A HN 0.756 nan 8.150 nan 0.000 0.414 126 A N 0.128 122.926 122.820 -0.035 0.000 2.317 126 A HA 0.637 4.956 4.320 -0.001 0.000 0.327 126 A C 0.155 177.732 177.584 -0.013 0.000 1.178 126 A CA -0.346 51.676 52.037 -0.025 0.000 0.817 126 A CB 0.411 19.401 19.000 -0.016 0.000 1.189 126 A HN 0.901 nan 8.150 nan 0.000 0.489 127 E N 0.000 120.199 120.200 -0.002 0.000 2.725 127 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 127 E CA 0.000 56.403 56.400 0.004 0.000 0.976 127 E CB 0.000 29.709 29.700 0.015 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440