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 2cjt_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLLCVGVKKA KFDGAQEKFN TYVTLKVQNV KSTTIAVRGS QPSWEQDFMF DATA SEQUENCE EINRLDLGLT VEVWNKGLIW DTMVGTVWIP LRTIRQSNEE GPGEWLTLDS DATA SEQUENCE QAIMADSEIC GTKDPTFHRI LLDAHFE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.743 174.600 0.238 0.000 1.055 2 S CA 0.000 58.282 58.200 0.136 0.000 1.107 2 S CB 0.000 63.229 63.200 0.049 0.000 0.593 3 L N 3.036 124.406 121.223 0.246 0.000 2.276 3 L HA 0.676 5.015 4.340 -0.000 0.000 0.286 3 L C -1.041 175.884 176.870 0.091 0.000 1.024 3 L CA -0.531 54.402 54.840 0.154 0.000 0.826 3 L CB 0.927 43.031 42.059 0.075 0.000 1.211 3 L HN 0.652 nan 8.230 nan 0.000 0.422 4 L N 6.026 127.231 121.223 -0.030 0.000 2.265 4 L HA 0.477 4.817 4.340 -0.000 0.000 0.288 4 L C -0.776 175.953 176.870 -0.235 0.000 1.058 4 L CA 0.199 54.803 54.840 -0.394 0.000 0.809 4 L CB 0.721 42.523 42.059 -0.428 0.000 1.179 4 L HN 0.706 nan 8.230 nan 0.000 0.429 5 C N 4.791 123.840 119.300 -0.417 0.000 2.329 5 C HA 0.738 5.198 4.460 -0.000 0.000 0.329 5 C C -0.145 174.686 174.990 -0.265 0.000 1.275 5 C CA -0.908 57.890 59.018 -0.367 0.000 1.726 5 C CB 0.879 28.210 27.740 -0.682 0.000 2.291 5 C HN 0.613 nan 8.230 nan 0.000 0.514 6 V N 2.584 122.476 119.914 -0.038 0.000 2.531 6 V HA 0.738 4.858 4.120 -0.000 0.000 0.301 6 V C 0.447 176.627 176.094 0.143 0.000 1.034 6 V CA -0.214 62.115 62.300 0.048 0.000 0.865 6 V CB 1.720 33.607 31.823 0.107 0.000 0.995 6 V HN 1.074 nan 8.190 nan 0.000 0.424 7 G N 3.207 112.067 108.800 0.099 0.000 2.468 7 G HA2 0.528 4.488 3.960 -0.000 0.000 0.320 7 G HA3 0.528 4.488 3.960 -0.000 0.000 0.320 7 G C -0.660 174.304 174.900 0.106 0.000 1.137 7 G CA -0.365 44.802 45.100 0.111 0.000 0.984 7 G HN 0.555 nan 8.290 nan 0.000 0.462 8 V N 4.646 124.671 119.914 0.185 0.000 2.339 8 V HA 0.146 4.266 4.120 -0.000 0.000 0.261 8 V C 0.696 176.915 176.094 0.208 0.000 1.058 8 V CA -0.490 61.907 62.300 0.162 0.000 0.897 8 V CB 0.831 32.761 31.823 0.177 0.000 1.052 8 V HN 0.641 nan 8.190 nan 0.000 0.480 9 K N 4.267 124.744 120.400 0.128 0.000 2.054 9 K HA 0.203 4.523 4.320 -0.000 0.000 0.207 9 K C 0.551 177.248 176.600 0.162 0.000 1.031 9 K CA 0.934 57.272 56.287 0.085 0.000 0.952 9 K CB 0.093 32.549 32.500 -0.073 0.000 0.775 9 K HN 0.784 nan 8.250 nan 0.000 0.447 10 K N -1.411 119.058 120.400 0.114 0.000 2.680 10 K HA 0.685 5.005 4.320 -0.000 0.000 0.295 10 K C -1.603 175.049 176.600 0.087 0.000 1.052 10 K CA -0.942 55.368 56.287 0.038 0.000 0.863 10 K CB 1.443 33.890 32.500 -0.088 0.000 1.549 10 K HN 0.049 nan 8.250 nan 0.000 0.391 11 A N 0.402 123.198 122.820 -0.041 0.000 2.532 11 A HA 0.787 5.107 4.320 -0.000 0.000 0.290 11 A C -1.748 175.683 177.584 -0.255 0.000 1.143 11 A CA -0.654 51.350 52.037 -0.055 0.000 0.728 11 A CB 2.045 20.968 19.000 -0.127 0.000 1.317 11 A HN 0.605 nan 8.150 nan 0.000 0.414 12 K N 0.617 120.872 120.400 -0.241 0.000 2.613 12 K HA 0.634 4.954 4.320 -0.000 0.000 0.248 12 K C -2.093 174.352 176.600 -0.257 0.000 0.959 12 K CA -0.266 55.838 56.287 -0.305 0.000 0.855 12 K CB 0.301 32.691 32.500 -0.183 0.000 1.143 12 K HN 0.388 nan 8.250 nan 0.000 0.437 13 F N 1.200 121.086 119.950 -0.107 0.000 2.425 13 F HA 0.357 4.884 4.527 -0.000 0.000 0.331 13 F C 0.490 176.351 175.800 0.102 0.000 1.085 13 F CA -1.194 56.748 58.000 -0.096 0.000 1.028 13 F CB 1.172 39.589 39.000 -0.973 0.000 1.177 13 F HN 0.480 nan 8.300 nan 0.000 0.487 14 D N 0.637 121.395 120.400 0.598 0.000 2.277 14 D HA 0.523 5.163 4.640 -0.000 0.000 0.249 14 D C 0.226 176.803 176.300 0.462 0.000 1.134 14 D CA 0.838 55.048 54.000 0.351 0.000 0.863 14 D CB 0.834 41.738 40.800 0.174 0.000 1.143 14 D HN 0.875 nan 8.370 nan 0.000 0.458 15 G N 1.771 110.769 108.800 0.329 0.000 2.462 15 G HA2 0.390 4.350 3.960 -0.000 0.000 0.685 15 G HA3 0.390 4.350 3.960 -0.000 0.000 0.685 15 G C -0.526 174.602 174.900 0.381 0.000 1.295 15 G CA -0.457 44.848 45.100 0.342 0.000 0.941 15 G HN 0.766 nan 8.290 nan 0.000 0.554 16 A N -0.301 122.670 122.820 0.253 0.000 2.462 16 A HA 0.571 4.890 4.320 -0.000 0.000 0.243 16 A C 1.464 179.218 177.584 0.283 0.000 1.076 16 A CA 1.359 53.511 52.037 0.192 0.000 0.773 16 A CB 0.771 19.821 19.000 0.084 0.000 1.010 16 A HN 1.386 nan 8.150 nan 0.000 0.493 17 Q N 0.884 120.824 119.800 0.235 0.000 2.096 17 Q HA -0.237 4.103 4.340 -0.000 0.000 0.208 17 Q C 1.896 178.033 176.000 0.229 0.000 0.993 17 Q CA 2.577 58.535 55.803 0.257 0.000 0.862 17 Q CB -0.123 28.699 28.738 0.141 0.000 0.915 17 Q HN 0.911 nan 8.270 nan 0.000 0.416 18 E N 0.039 120.305 120.200 0.110 0.000 2.409 18 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 18 E C 0.975 177.557 176.600 -0.030 0.000 1.024 18 E CA 1.012 57.440 56.400 0.046 0.000 0.861 18 E CB -0.111 29.600 29.700 0.019 0.000 0.788 18 E HN 0.424 nan 8.360 nan 0.000 0.521 19 K N -0.068 120.249 120.400 -0.139 0.000 2.459 19 K HA 0.125 4.445 4.320 -0.000 0.000 0.193 19 K C -0.257 175.986 176.600 -0.594 0.000 1.030 19 K CA 0.298 56.317 56.287 -0.446 0.000 1.026 19 K CB 0.096 32.120 32.500 -0.792 0.000 0.809 19 K HN 0.014 nan 8.250 nan 0.000 0.504 20 F N 0.510 120.485 119.950 0.042 0.000 2.507 20 F HA 0.320 4.846 4.527 -0.000 0.000 0.325 20 F C -0.240 175.613 175.800 0.088 0.000 1.116 20 F CA -1.383 56.642 58.000 0.042 0.000 0.930 20 F CB 1.449 40.516 39.000 0.113 0.000 1.146 20 F HN -0.207 nan 8.300 nan 0.000 0.447 21 N N 1.594 120.459 118.700 0.275 0.000 2.653 21 N HA 0.287 5.027 4.740 -0.000 0.000 0.261 21 N C -1.394 174.303 175.510 0.311 0.000 1.216 21 N CA -0.332 52.872 53.050 0.257 0.000 0.784 21 N CB 1.047 39.637 38.487 0.172 0.000 1.327 21 N HN 0.652 nan 8.380 nan 0.000 0.539 22 T N -0.044 114.758 114.554 0.414 0.000 2.887 22 T HA 0.715 5.065 4.350 -0.000 0.000 0.288 22 T C -0.551 174.546 174.700 0.661 0.000 1.021 22 T CA -0.614 61.752 62.100 0.444 0.000 1.000 22 T CB 1.221 70.378 68.868 0.482 0.000 1.034 22 T HN 0.308 nan 8.240 nan 0.000 0.467 23 Y N -0.411 120.130 120.300 0.402 0.000 2.605 23 Y HA 0.826 5.376 4.550 0.000 0.000 0.343 23 Y C -1.484 174.378 175.900 -0.063 0.000 1.036 23 Y CA -1.763 56.448 58.100 0.184 0.000 1.065 23 Y CB 1.019 39.575 38.460 0.160 0.000 1.288 23 Y HN 0.514 nan 8.280 nan 0.000 0.481 24 V N 1.844 121.620 119.914 -0.230 0.000 2.417 24 V HA 0.484 4.604 4.120 -0.000 0.000 0.291 24 V C -0.411 175.678 176.094 -0.009 0.000 1.024 24 V CA -0.564 61.574 62.300 -0.271 0.000 0.861 24 V CB 1.452 32.901 31.823 -0.623 0.000 0.985 24 V HN 0.956 nan 8.190 nan 0.000 0.436 25 T N 6.486 121.095 114.554 0.093 0.000 2.824 25 T HA 0.669 5.019 4.350 -0.000 0.000 0.280 25 T C -0.408 174.258 174.700 -0.058 0.000 0.995 25 T CA -0.292 61.863 62.100 0.092 0.000 1.009 25 T CB 0.885 69.918 68.868 0.275 0.000 0.955 25 T HN 0.366 nan 8.240 nan 0.000 0.452 26 L N 3.655 124.781 121.223 -0.162 0.000 2.333 26 L HA 0.577 4.916 4.340 -0.000 0.000 0.280 26 L C 0.017 176.759 176.870 -0.213 0.000 1.004 26 L CA -0.796 53.899 54.840 -0.241 0.000 0.820 26 L CB 1.502 43.338 42.059 -0.372 0.000 1.247 26 L HN 0.394 nan 8.230 nan 0.000 0.416 27 K N 3.152 123.425 120.400 -0.212 0.000 2.397 27 K HA 0.762 5.082 4.320 -0.000 0.000 0.253 27 K C -1.512 174.930 176.600 -0.263 0.000 0.932 27 K CA -0.641 55.533 56.287 -0.189 0.000 0.795 27 K CB 3.261 35.733 32.500 -0.046 0.000 1.159 27 K HN 0.262 nan 8.250 nan 0.000 0.424 28 V N 2.652 122.369 119.914 -0.328 0.000 3.048 28 V HA 0.142 4.262 4.120 -0.000 0.000 0.303 28 V C -0.978 175.025 176.094 -0.152 0.000 1.214 28 V CA -0.361 61.775 62.300 -0.274 0.000 0.984 28 V CB 1.925 33.460 31.823 -0.480 0.000 1.054 28 V HN 0.939 nan 8.190 nan 0.000 0.430 29 Q N 3.624 123.390 119.800 -0.058 0.000 2.406 29 Q HA -0.268 4.072 4.340 -0.000 0.000 0.339 29 Q C 0.636 176.637 176.000 0.002 0.000 1.337 29 Q CA 1.383 57.181 55.803 -0.007 0.000 0.985 29 Q CB -1.303 27.442 28.738 0.012 0.000 1.216 29 Q HN 1.060 nan 8.270 nan 0.000 0.415 30 N N -2.197 116.502 118.700 -0.002 0.000 2.741 30 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 30 N C -0.622 174.897 175.510 0.016 0.000 1.112 30 N CA 1.140 54.196 53.050 0.010 0.000 0.750 30 N CB -0.635 37.863 38.487 0.018 0.000 1.119 30 N HN 0.558 nan 8.380 nan 0.000 0.561 31 V N -3.488 116.431 119.914 0.008 0.000 3.103 31 V HA 0.829 4.949 4.120 -0.000 0.000 0.318 31 V C 0.062 176.162 176.094 0.011 0.000 1.114 31 V CA -0.710 61.613 62.300 0.039 0.000 1.020 31 V CB 2.192 34.084 31.823 0.116 0.000 1.085 31 V HN 0.256 nan 8.190 nan 0.000 0.446 32 K N 0.993 121.434 120.400 0.067 0.000 2.525 32 K HA 0.695 5.015 4.320 -0.000 0.000 0.254 32 K C -1.446 175.233 176.600 0.132 0.000 0.934 32 K CA -0.233 56.086 56.287 0.054 0.000 0.802 32 K CB 2.246 34.762 32.500 0.026 0.000 1.295 32 K HN 1.068 nan 8.250 nan 0.000 0.433 33 S N 1.220 117.006 115.700 0.142 0.000 2.569 33 S HA 0.664 5.133 4.470 -0.000 0.000 0.280 33 S C -1.404 173.231 174.600 0.058 0.000 1.111 33 S CA -0.413 57.889 58.200 0.171 0.000 0.887 33 S CB 1.740 65.141 63.200 0.335 0.000 1.095 33 S HN 0.726 nan 8.310 nan 0.000 0.476 34 T N 0.024 114.672 114.554 0.157 0.000 2.906 34 T HA 0.729 5.079 4.350 -0.000 0.000 0.295 34 T C 0.195 175.059 174.700 0.274 0.000 1.075 34 T CA -0.386 61.789 62.100 0.126 0.000 1.005 34 T CB 1.128 70.024 68.868 0.047 0.000 1.136 34 T HN 0.786 nan 8.240 nan 0.000 0.498 35 T N 0.338 115.021 114.554 0.215 0.000 2.788 35 T HA 0.562 4.912 4.350 -0.000 0.000 0.280 35 T C 1.048 175.858 174.700 0.183 0.000 0.984 35 T CA -0.827 61.399 62.100 0.209 0.000 0.972 35 T CB -0.017 68.816 68.868 -0.059 0.000 1.039 35 T HN 1.006 nan 8.240 nan 0.000 0.530 36 I N -0.627 120.094 120.570 0.251 0.000 3.138 36 I HA 0.599 4.769 4.170 -0.000 0.000 0.288 36 I C 0.370 176.745 176.117 0.430 0.000 1.148 36 I CA -1.222 60.229 61.300 0.252 0.000 1.315 36 I CB 0.072 38.199 38.000 0.212 0.000 1.426 36 I HN 0.806 nan 8.210 nan 0.000 0.615 37 A N 4.127 127.161 122.820 0.357 0.000 2.331 37 A HA 0.650 4.970 4.320 -0.000 0.000 0.283 37 A C -0.369 177.430 177.584 0.358 0.000 1.142 37 A CA -0.432 51.879 52.037 0.457 0.000 0.812 37 A CB 0.673 19.887 19.000 0.357 0.000 1.074 37 A HN 0.580 nan 8.150 nan 0.000 0.497 38 V N 3.624 123.761 119.914 0.372 0.000 2.709 38 V HA 0.386 4.506 4.120 -0.000 0.000 0.308 38 V C 0.132 176.304 176.094 0.130 0.000 1.062 38 V CA -0.768 61.608 62.300 0.128 0.000 0.901 38 V CB 1.860 33.575 31.823 -0.179 0.000 1.003 38 V HN 1.033 nan 8.190 nan 0.000 0.425 39 R N 2.100 122.654 120.500 0.091 0.000 2.531 39 R HA 0.710 5.050 4.340 -0.000 0.000 0.273 39 R C 0.547 176.910 176.300 0.105 0.000 1.070 39 R CA 0.460 56.635 56.100 0.124 0.000 1.112 39 R CB 1.106 31.463 30.300 0.095 0.000 1.049 39 R HN 1.201 nan 8.270 nan 0.000 0.508 40 G N -0.182 108.737 108.800 0.199 0.000 2.525 40 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.685 40 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.685 40 G C 0.267 175.307 174.900 0.233 0.000 1.290 40 G CA -0.207 45.006 45.100 0.189 0.000 0.915 40 G HN 0.574 nan 8.290 nan 0.000 0.548 41 S N -1.424 114.373 115.700 0.162 0.000 2.527 41 S HA 0.172 4.642 4.470 -0.000 0.000 0.222 41 S C 0.938 175.389 174.600 -0.248 0.000 0.985 41 S CA 1.541 59.758 58.200 0.029 0.000 0.921 41 S CB 0.166 63.440 63.200 0.122 0.000 0.772 41 S HN 0.708 nan 8.310 nan 0.000 0.529 42 Q N 1.988 121.661 119.800 -0.213 0.000 3.048 42 Q HA 0.330 4.670 4.340 -0.000 0.000 0.337 42 Q C -2.841 172.974 176.000 -0.308 0.000 0.845 42 Q CA -1.625 54.012 55.803 -0.277 0.000 0.942 42 Q CB 1.475 30.128 28.738 -0.142 0.000 1.454 42 Q HN 0.415 nan 8.270 nan 0.000 0.392 43 P HA 0.012 nan 4.420 nan 0.000 0.271 43 P C -0.382 176.448 177.300 -0.784 0.000 1.216 43 P CA 0.099 62.829 63.100 -0.616 0.000 0.776 43 P CB 1.592 32.824 31.700 -0.779 0.000 0.881 44 S N 2.498 117.811 115.700 -0.646 0.000 2.478 44 S HA 0.413 4.882 4.470 -0.000 0.000 0.312 44 S C 0.297 174.615 174.600 -0.470 0.000 1.094 44 S CA -0.758 57.174 58.200 -0.447 0.000 1.081 44 S CB 0.221 63.298 63.200 -0.205 0.000 1.007 44 S HN 0.457 nan 8.310 nan 0.000 0.475 45 W N 1.466 122.786 121.300 0.033 0.000 2.798 45 W HA 0.225 4.885 4.660 -0.000 0.000 0.260 45 W C 0.206 176.741 176.519 0.026 0.000 1.165 45 W CA -0.152 57.226 57.345 0.054 0.000 1.501 45 W CB -0.400 29.123 29.460 0.106 0.000 1.023 45 W HN 0.620 nan 8.180 nan 0.000 0.615 46 E N 1.245 121.593 120.200 0.246 0.000 2.228 46 E HA -0.256 4.094 4.350 -0.000 0.000 0.213 46 E C -0.206 176.450 176.600 0.093 0.000 1.282 46 E CA 0.986 57.460 56.400 0.123 0.000 0.707 46 E CB -1.869 27.863 29.700 0.053 0.000 1.150 46 E HN 0.481 nan 8.360 nan 0.000 0.362 47 Q N 0.879 120.753 119.800 0.124 0.000 2.330 47 Q HA 0.238 4.578 4.340 -0.000 0.000 0.269 47 Q C -0.981 174.967 176.000 -0.088 0.000 1.022 47 Q CA -0.703 55.077 55.803 -0.039 0.000 0.796 47 Q CB 1.172 29.864 28.738 -0.075 0.000 1.271 47 Q HN -0.057 nan 8.270 nan 0.000 0.450 48 D N 3.511 123.778 120.400 -0.222 0.000 2.177 48 D HA 0.372 5.012 4.640 -0.000 0.000 0.247 48 D C -0.893 175.166 176.300 -0.401 0.000 1.063 48 D CA 0.188 54.101 54.000 -0.144 0.000 0.867 48 D CB 0.840 41.584 40.800 -0.095 0.000 1.168 48 D HN 0.333 nan 8.370 nan 0.000 0.445 49 F N 0.624 120.497 119.950 -0.129 0.000 2.577 49 F HA 0.534 5.061 4.527 -0.000 0.000 0.318 49 F C 0.278 175.856 175.800 -0.369 0.000 1.065 49 F CA -0.876 56.959 58.000 -0.276 0.000 0.929 49 F CB 1.623 40.475 39.000 -0.246 0.000 1.237 49 F HN -0.066 nan 8.300 nan 0.000 0.468 50 M N 2.540 121.899 119.600 -0.401 0.000 2.326 50 M HA 0.510 4.990 4.480 -0.000 0.000 0.292 50 M C -1.837 174.102 176.300 -0.602 0.000 1.081 50 M CA -0.301 54.783 55.300 -0.359 0.000 0.919 50 M CB 2.374 34.855 32.600 -0.199 0.000 1.634 50 M HN 0.373 nan 8.290 nan 0.000 0.451 51 F N 0.576 120.513 119.950 -0.020 0.000 2.529 51 F HA 0.390 4.917 4.527 -0.000 0.000 0.320 51 F C 0.177 175.982 175.800 0.008 0.000 1.118 51 F CA -0.805 57.191 58.000 -0.007 0.000 0.915 51 F CB 1.564 40.545 39.000 -0.030 0.000 1.161 51 F HN 0.488 nan 8.300 nan 0.000 0.445 52 E N 4.021 124.338 120.200 0.195 0.000 2.257 52 E HA 0.309 4.659 4.350 -0.000 0.000 0.278 52 E C -0.985 175.710 176.600 0.158 0.000 1.049 52 E CA -0.229 56.257 56.400 0.144 0.000 0.876 52 E CB 0.589 30.346 29.700 0.095 0.000 1.035 52 E HN 0.367 nan 8.360 nan 0.000 0.419 53 I N 4.279 124.951 120.570 0.169 0.000 2.530 53 I HA 0.177 4.347 4.170 -0.000 0.000 0.297 53 I C 0.153 176.330 176.117 0.101 0.000 1.011 53 I CA -0.732 60.666 61.300 0.164 0.000 1.107 53 I CB 1.459 39.644 38.000 0.308 0.000 1.285 53 I HN 0.607 nan 8.210 nan 0.000 0.436 54 N N 3.221 121.961 118.700 0.066 0.000 2.286 54 N HA 0.096 4.836 4.740 -0.000 0.000 0.245 54 N C -0.324 175.197 175.510 0.018 0.000 1.363 54 N CA -0.369 52.699 53.050 0.030 0.000 0.822 54 N CB 0.598 39.101 38.487 0.026 0.000 1.345 54 N HN 0.303 nan 8.380 nan 0.000 0.494 55 R N 1.107 121.624 120.500 0.028 0.000 2.513 55 R HA 0.349 4.689 4.340 -0.000 0.000 0.283 55 R C 0.314 176.628 176.300 0.023 0.000 1.535 55 R CA -0.326 55.789 56.100 0.024 0.000 1.315 55 R CB 0.536 30.857 30.300 0.035 0.000 1.163 55 R HN 0.194 nan 8.270 nan 0.000 0.573 56 L N 0.957 122.176 121.223 -0.007 0.000 2.465 56 L HA -0.121 4.219 4.340 -0.000 0.000 0.224 56 L C 1.759 178.629 176.870 -0.001 0.000 1.145 56 L CA 1.054 55.880 54.840 -0.024 0.000 0.834 56 L CB -0.025 41.981 42.059 -0.089 0.000 0.944 56 L HN 0.454 nan 8.230 nan 0.000 0.451 57 D N -0.143 120.271 120.400 0.023 0.000 2.347 57 D HA -0.062 4.577 4.640 -0.000 0.000 0.215 57 D C 1.072 177.437 176.300 0.108 0.000 0.976 57 D CA 0.440 54.471 54.000 0.053 0.000 0.884 57 D CB 0.235 41.066 40.800 0.051 0.000 0.915 57 D HN 0.310 nan 8.370 nan 0.000 0.526 58 L N -0.345 120.940 121.223 0.103 0.000 2.874 58 L HA 0.620 4.960 4.340 -0.000 0.000 0.229 58 L C 1.081 177.987 176.870 0.059 0.000 1.200 58 L CA -0.739 54.221 54.840 0.200 0.000 0.976 58 L CB 0.879 43.034 42.059 0.160 0.000 1.887 58 L HN -0.003 nan 8.230 nan 0.000 0.543 59 G N -0.534 108.297 108.800 0.051 0.000 2.733 59 G HA2 0.550 4.510 3.960 -0.000 0.000 0.288 59 G HA3 0.550 4.510 3.960 -0.000 0.000 0.288 59 G C -2.131 172.577 174.900 -0.320 0.000 1.373 59 G CA -0.537 44.242 45.100 -0.535 0.000 0.895 59 G HN 0.260 nan 8.290 nan 0.000 0.479 60 L N 0.711 121.660 121.223 -0.458 0.000 2.264 60 L HA 0.642 4.982 4.340 -0.000 0.000 0.289 60 L C 0.151 176.895 176.870 -0.211 0.000 1.044 60 L CA -0.155 54.503 54.840 -0.303 0.000 0.807 60 L CB 1.220 43.098 42.059 -0.302 0.000 1.192 60 L HN 0.374 nan 8.230 nan 0.000 0.425 61 T N 4.895 119.420 114.554 -0.047 0.000 2.767 61 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 61 T C -0.460 174.224 174.700 -0.026 0.000 0.963 61 T CA -0.317 61.833 62.100 0.085 0.000 1.019 61 T CB 1.073 70.036 68.868 0.159 0.000 0.923 61 T HN 0.373 nan 8.240 nan 0.000 0.468 62 V N 4.422 124.324 119.914 -0.019 0.000 2.409 62 V HA 0.442 4.562 4.120 -0.000 0.000 0.291 62 V C -0.080 175.989 176.094 -0.041 0.000 1.020 62 V CA -0.772 61.493 62.300 -0.059 0.000 0.848 62 V CB 1.545 33.325 31.823 -0.072 0.000 0.990 62 V HN 0.854 nan 8.190 nan 0.000 0.430 63 E N 3.161 123.336 120.200 -0.043 0.000 2.234 63 E HA 0.611 4.961 4.350 -0.000 0.000 0.266 63 E C -1.442 175.053 176.600 -0.174 0.000 0.877 63 E CA -0.718 55.609 56.400 -0.122 0.000 0.758 63 E CB 2.857 32.556 29.700 -0.001 0.000 1.170 63 E HN 0.435 nan 8.360 nan 0.000 0.415 64 V N 2.935 122.671 119.914 -0.297 0.000 2.370 64 V HA 0.344 4.464 4.120 -0.000 0.000 0.283 64 V C -0.988 174.821 176.094 -0.475 0.000 1.023 64 V CA -0.694 61.450 62.300 -0.260 0.000 0.857 64 V CB 0.306 32.093 31.823 -0.059 0.000 0.985 64 V HN 0.607 nan 8.190 nan 0.000 0.443 65 W N 2.845 123.871 121.300 -0.458 0.000 2.632 65 W HA 0.500 5.160 4.660 0.000 0.000 0.328 65 W C 0.179 176.439 176.519 -0.432 0.000 1.044 65 W CA -0.499 56.534 57.345 -0.520 0.000 1.225 65 W CB 1.301 30.262 29.460 -0.832 0.000 1.396 65 W HN 0.385 nan 8.180 nan 0.000 0.499 66 N N 3.054 121.784 118.700 0.050 0.000 2.414 66 N HA 0.131 4.870 4.740 -0.000 0.000 0.256 66 N C -0.661 174.943 175.510 0.157 0.000 1.029 66 N CA -0.529 52.571 53.050 0.083 0.000 0.948 66 N CB 0.743 39.251 38.487 0.034 0.000 1.102 66 N HN 0.237 nan 8.380 nan 0.000 0.496 67 K N 1.783 122.304 120.400 0.201 0.000 2.379 67 K HA 0.485 4.805 4.320 -0.000 0.000 0.284 67 K C 0.096 176.731 176.600 0.058 0.000 1.044 67 K CA -0.259 56.163 56.287 0.226 0.000 0.974 67 K CB 0.252 32.926 32.500 0.290 0.000 0.962 67 K HN 0.575 nan 8.250 nan 0.000 0.474 68 G N 2.823 111.607 108.800 -0.026 0.000 2.714 68 G HA2 0.331 4.291 3.960 -0.000 0.000 0.292 68 G HA3 0.331 4.291 3.960 -0.000 0.000 0.292 68 G C 0.268 175.046 174.900 -0.203 0.000 1.308 68 G CA -0.837 44.138 45.100 -0.209 0.000 0.964 68 G HN 0.608 nan 8.290 nan 0.000 0.484 69 L N -0.259 120.801 121.223 -0.272 0.000 2.072 69 L HA 0.040 4.380 4.340 -0.000 0.000 0.205 69 L C 2.018 178.782 176.870 -0.177 0.000 1.079 69 L CA 0.834 55.562 54.840 -0.187 0.000 0.752 69 L CB -0.160 41.801 42.059 -0.162 0.000 0.906 69 L HN 0.400 nan 8.230 nan 0.000 0.436 70 I N -2.303 118.080 120.570 -0.312 0.000 3.718 70 I HA 0.057 4.227 4.170 -0.000 0.000 0.297 70 I C 0.233 176.365 176.117 0.024 0.000 1.220 70 I CA 0.568 61.791 61.300 -0.128 0.000 1.381 70 I CB 0.231 38.228 38.000 -0.006 0.000 1.238 70 I HN 0.233 nan 8.210 nan 0.000 0.448 71 W N 1.195 122.514 121.300 0.030 0.000 3.213 71 W HA 0.486 5.146 4.660 0.000 0.000 0.318 71 W C -1.693 174.869 176.519 0.073 0.000 1.248 71 W CA -1.019 56.349 57.345 0.038 0.000 1.187 71 W CB 0.459 29.945 29.460 0.043 0.000 1.403 71 W HN -0.222 nan 8.180 nan 0.000 0.556 72 D N 1.261 121.839 120.400 0.297 0.000 2.181 72 D HA 0.530 5.170 4.640 -0.000 0.000 0.248 72 D C -0.422 176.211 176.300 0.555 0.000 1.020 72 D CA -0.152 54.034 54.000 0.311 0.000 0.891 72 D CB 2.091 43.026 40.800 0.225 0.000 1.187 72 D HN 0.107 nan 8.370 nan 0.000 0.443 73 T N 1.353 116.216 114.554 0.514 0.000 2.792 73 T HA 0.334 4.683 4.350 -0.000 0.000 0.280 73 T C 0.168 174.978 174.700 0.184 0.000 0.990 73 T CA -0.606 61.738 62.100 0.408 0.000 0.960 73 T CB 1.032 70.073 68.868 0.288 0.000 0.939 73 T HN 0.201 nan 8.240 nan 0.000 0.439 74 M N 4.572 124.058 119.600 -0.189 0.000 2.146 74 M HA 0.220 4.700 4.480 -0.000 0.000 0.352 74 M C 0.720 176.778 176.300 -0.404 0.000 1.343 74 M CA -0.162 54.642 55.300 -0.827 0.000 1.115 74 M CB 0.520 32.246 32.600 -1.458 0.000 1.657 74 M HN 0.479 nan 8.290 nan 0.000 0.471 75 V N 4.419 124.099 119.914 -0.390 0.000 2.379 75 V HA 0.161 4.281 4.120 -0.000 0.000 0.245 75 V C 1.137 177.136 176.094 -0.158 0.000 1.044 75 V CA 1.509 63.635 62.300 -0.290 0.000 1.036 75 V CB -0.640 30.882 31.823 -0.501 0.000 0.664 75 V HN 1.042 nan 8.190 nan 0.000 0.453 76 G N -1.859 106.808 108.800 -0.222 0.000 2.322 76 G HA2 0.475 4.435 3.960 -0.000 0.000 0.295 76 G HA3 0.475 4.435 3.960 -0.000 0.000 0.295 76 G C -1.208 173.595 174.900 -0.161 0.000 1.369 76 G CA 0.303 45.327 45.100 -0.126 0.000 0.821 76 G HN 0.079 nan 8.290 nan 0.000 0.536 77 T N -1.460 113.040 114.554 -0.090 0.000 2.923 77 T HA 0.739 5.089 4.350 -0.000 0.000 0.311 77 T C -0.912 173.789 174.700 0.002 0.000 1.183 77 T CA 0.247 62.308 62.100 -0.065 0.000 1.020 77 T CB 1.428 70.245 68.868 -0.084 0.000 1.165 77 T HN 1.945 nan 8.240 nan 0.000 0.482 78 V N 1.332 121.263 119.914 0.029 0.000 3.040 78 V HA 0.932 5.052 4.120 -0.000 0.000 0.312 78 V C -1.633 174.545 176.094 0.140 0.000 1.115 78 V CA -1.159 61.184 62.300 0.072 0.000 0.998 78 V CB 2.058 33.907 31.823 0.044 0.000 1.042 78 V HN 0.982 nan 8.190 nan 0.000 0.433 79 W N 3.878 125.156 121.300 -0.036 0.000 2.554 79 W HA 0.823 5.483 4.660 -0.000 0.000 0.324 79 W C -1.295 175.208 176.519 -0.026 0.000 1.018 79 W CA -1.004 56.320 57.345 -0.036 0.000 1.243 79 W CB 1.548 30.990 29.460 -0.031 0.000 1.345 79 W HN 0.651 nan 8.180 nan 0.000 0.441 80 I N 9.233 129.492 120.570 -0.517 0.000 2.359 80 I HA 0.262 4.432 4.170 -0.000 0.000 0.284 80 I C -1.928 173.721 176.117 -0.780 0.000 1.018 80 I CA -2.176 58.846 61.300 -0.464 0.000 1.173 80 I CB 1.221 39.061 38.000 -0.267 0.000 1.326 80 I HN 0.126 nan 8.210 nan 0.000 0.462 81 P HA 0.042 nan 4.420 nan 0.000 0.264 81 P C 0.902 178.006 177.300 -0.326 0.000 1.183 81 P CA 0.091 62.770 63.100 -0.702 0.000 0.763 81 P CB 0.647 32.127 31.700 -0.367 0.000 0.807 82 L N 2.837 123.930 121.223 -0.217 0.000 2.191 82 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 82 L C 2.271 179.184 176.870 0.072 0.000 1.103 82 L CA 1.492 56.342 54.840 0.015 0.000 0.769 82 L CB -0.541 41.584 42.059 0.109 0.000 0.908 82 L HN 0.426 nan 8.230 nan 0.000 0.438 83 R N -0.168 120.319 120.500 -0.021 0.000 2.152 83 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 83 R C 2.219 178.520 176.300 0.001 0.000 1.117 83 R CA 1.784 57.871 56.100 -0.020 0.000 0.981 83 R CB -0.496 29.788 30.300 -0.025 0.000 0.870 83 R HN 0.497 nan 8.270 nan 0.000 0.451 84 T N -1.760 112.787 114.554 -0.011 0.000 3.113 84 T HA 0.157 4.507 4.350 -0.000 0.000 0.256 84 T C 0.860 175.580 174.700 0.033 0.000 1.131 84 T CA 0.109 62.208 62.100 -0.002 0.000 1.074 84 T CB -0.044 68.804 68.868 -0.033 0.000 0.944 84 T HN -0.011 nan 8.240 nan 0.000 0.516 85 I N 3.479 124.105 120.570 0.093 0.000 2.395 85 I HA 0.279 4.448 4.170 -0.000 0.000 0.289 85 I C 0.937 177.175 176.117 0.202 0.000 1.023 85 I CA -1.119 60.260 61.300 0.130 0.000 1.350 85 I CB 0.942 39.009 38.000 0.112 0.000 1.409 85 I HN 0.296 nan 8.210 nan 0.000 0.507 86 R N 5.767 126.351 120.500 0.141 0.000 2.679 86 R HA 0.151 4.490 4.340 -0.000 0.000 0.268 86 R C -0.915 175.511 176.300 0.210 0.000 1.044 86 R CA -0.361 55.820 56.100 0.136 0.000 1.105 86 R CB 0.438 30.791 30.300 0.088 0.000 0.989 86 R HN 0.572 nan 8.270 nan 0.000 0.447 87 Q N 1.442 121.340 119.800 0.163 0.000 2.340 87 Q HA 0.326 4.666 4.340 -0.000 0.000 0.259 87 Q C -0.977 175.099 176.000 0.127 0.000 0.964 87 Q CA -0.408 55.504 55.803 0.181 0.000 0.900 87 Q CB 1.926 30.731 28.738 0.112 0.000 1.228 87 Q HN 0.697 nan 8.270 nan 0.000 0.449 88 S N 1.774 117.568 115.700 0.157 0.000 2.542 88 S HA 0.292 4.762 4.470 -0.000 0.000 0.276 88 S C -0.600 174.046 174.600 0.077 0.000 1.148 88 S CA -0.696 57.535 58.200 0.053 0.000 0.886 88 S CB 0.945 64.111 63.200 -0.058 0.000 1.109 88 S HN 0.614 nan 8.310 nan 0.000 0.458 89 N N 1.984 120.694 118.700 0.017 0.000 2.398 89 N HA 0.179 4.919 4.740 -0.000 0.000 0.188 89 N C -0.472 175.003 175.510 -0.059 0.000 1.122 89 N CA 0.393 53.468 53.050 0.040 0.000 0.866 89 N CB 0.277 38.785 38.487 0.035 0.000 0.970 89 N HN 0.656 nan 8.380 nan 0.000 0.462 90 E N 0.613 120.674 120.200 -0.231 0.000 2.191 90 E HA 0.199 4.549 4.350 -0.000 0.000 0.274 90 E C -0.348 175.946 176.600 -0.511 0.000 0.948 90 E CA -0.732 55.517 56.400 -0.251 0.000 0.802 90 E CB 1.531 31.137 29.700 -0.157 0.000 1.137 90 E HN 0.026 nan 8.360 nan 0.000 0.397 91 E N 0.998 121.041 120.200 -0.261 0.000 2.404 91 E HA 0.301 4.651 4.350 -0.000 0.000 0.261 91 E C 0.069 176.591 176.600 -0.130 0.000 1.074 91 E CA -0.066 56.244 56.400 -0.149 0.000 0.917 91 E CB 1.161 30.856 29.700 -0.008 0.000 0.965 91 E HN 0.638 nan 8.360 nan 0.000 0.433 92 G N 0.722 109.481 108.800 -0.068 0.000 2.818 92 G HA2 0.419 4.379 3.960 -0.000 0.000 0.286 92 G HA3 0.419 4.379 3.960 -0.000 0.000 0.286 92 G C -2.091 172.792 174.900 -0.029 0.000 1.364 92 G CA -0.978 44.092 45.100 -0.050 0.000 0.938 92 G HN 0.271 nan 8.290 nan 0.000 0.490 93 P HA 0.200 nan 4.420 nan 0.000 0.236 93 P C 0.930 178.182 177.300 -0.081 0.000 1.177 93 P CA 1.229 64.303 63.100 -0.043 0.000 0.773 93 P CB 0.467 32.151 31.700 -0.028 0.000 0.878 94 G N 0.171 108.927 108.800 -0.073 0.000 2.663 94 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 94 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 94 G C -1.436 173.390 174.900 -0.123 0.000 1.288 94 G CA -0.844 44.189 45.100 -0.113 0.000 0.836 94 G HN 0.237 nan 8.290 nan 0.000 0.584 95 E N -0.900 119.225 120.200 -0.125 0.000 2.212 95 E HA 0.463 4.813 4.350 -0.000 0.000 0.268 95 E C -0.769 175.763 176.600 -0.114 0.000 0.902 95 E CA -0.691 55.669 56.400 -0.067 0.000 0.779 95 E CB 1.527 31.229 29.700 0.003 0.000 1.172 95 E HN 0.506 nan 8.360 nan 0.000 0.409 96 W N 3.455 124.767 121.300 0.019 0.000 2.368 96 W HA 0.204 4.864 4.660 -0.000 0.000 0.316 96 W C -0.402 176.129 176.519 0.020 0.000 1.375 96 W CA -0.210 57.147 57.345 0.020 0.000 1.261 96 W CB 0.317 29.786 29.460 0.016 0.000 1.298 96 W HN 0.186 nan 8.180 nan 0.000 0.539 97 L N 3.740 125.112 121.223 0.248 0.000 2.346 97 L HA 0.425 4.765 4.340 -0.000 0.000 0.276 97 L C 0.354 177.326 176.870 0.171 0.000 1.006 97 L CA -0.978 53.955 54.840 0.155 0.000 0.817 97 L CB 1.607 43.715 42.059 0.082 0.000 1.272 97 L HN 0.178 nan 8.230 nan 0.000 0.421 98 T N 3.996 118.620 114.554 0.117 0.000 2.834 98 T HA 0.331 4.681 4.350 -0.000 0.000 0.298 98 T C 0.206 174.950 174.700 0.073 0.000 0.966 98 T CA -0.227 61.924 62.100 0.086 0.000 1.141 98 T CB 0.191 69.076 68.868 0.028 0.000 0.905 98 T HN 0.252 nan 8.240 nan 0.000 0.535 99 L N 3.972 125.253 121.223 0.097 0.000 2.380 99 L HA 0.318 4.658 4.340 -0.000 0.000 0.273 99 L C 0.547 177.432 176.870 0.024 0.000 1.138 99 L CA -0.633 54.252 54.840 0.076 0.000 0.832 99 L CB 0.507 42.645 42.059 0.131 0.000 1.124 99 L HN 0.533 nan 8.230 nan 0.000 0.454 100 D N 0.024 120.426 120.400 0.003 0.000 2.332 100 D HA 0.197 4.837 4.640 -0.000 0.000 0.252 100 D C 0.846 177.125 176.300 -0.035 0.000 1.050 100 D CA -0.212 53.773 54.000 -0.025 0.000 0.970 100 D CB 1.806 42.596 40.800 -0.017 0.000 1.141 100 D HN 0.531 nan 8.370 nan 0.000 0.485 101 S N 0.085 115.758 115.700 -0.045 0.000 2.458 101 S HA 0.000 4.470 4.470 -0.000 0.000 0.223 101 S C 0.667 175.229 174.600 -0.064 0.000 1.019 101 S CA 0.144 58.314 58.200 -0.049 0.000 0.937 101 S CB 0.432 63.610 63.200 -0.037 0.000 0.788 101 S HN 0.504 nan 8.310 nan 0.000 0.511 102 Q N 0.278 120.046 119.800 -0.054 0.000 2.331 102 Q HA 0.684 5.024 4.340 -0.000 0.000 0.272 102 Q C -1.373 174.595 176.000 -0.052 0.000 1.062 102 Q CA -0.777 54.994 55.803 -0.053 0.000 0.806 102 Q CB 2.251 30.962 28.738 -0.044 0.000 1.312 102 Q HN 0.436 nan 8.270 nan 0.000 0.431 103 A N 3.770 126.556 122.820 -0.057 0.000 2.445 103 A HA 0.352 4.672 4.320 -0.000 0.000 0.242 103 A C -0.246 177.282 177.584 -0.093 0.000 1.075 103 A CA -0.054 51.937 52.037 -0.077 0.000 0.777 103 A CB 0.100 19.055 19.000 -0.076 0.000 1.013 103 A HN 0.724 nan 8.150 nan 0.000 0.493 104 I N 3.204 123.695 120.570 -0.132 0.000 2.331 104 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 104 I C -0.218 175.784 176.117 -0.191 0.000 0.998 104 I CA -0.143 61.073 61.300 -0.140 0.000 1.267 104 I CB 1.032 38.948 38.000 -0.139 0.000 1.386 104 I HN 0.515 nan 8.210 nan 0.000 0.476 105 M N 5.639 125.154 119.600 -0.142 0.000 2.436 105 M HA 0.683 5.163 4.480 -0.000 0.000 0.331 105 M C -0.435 175.793 176.300 -0.119 0.000 1.135 105 M CA -0.653 54.562 55.300 -0.140 0.000 0.987 105 M CB 1.698 34.240 32.600 -0.096 0.000 1.687 105 M HN 0.614 nan 8.290 nan 0.000 0.445 106 A N 2.293 125.039 122.820 -0.123 0.000 2.427 106 A HA 0.734 5.054 4.320 -0.000 0.000 0.298 106 A C -0.359 177.181 177.584 -0.073 0.000 1.036 106 A CA -0.474 51.509 52.037 -0.090 0.000 0.701 106 A CB 1.123 20.067 19.000 -0.093 0.000 1.250 106 A HN 0.929 nan 8.150 nan 0.000 0.412 107 D N 0.811 121.181 120.400 -0.051 0.000 3.396 107 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 107 D C 0.413 176.687 176.300 -0.044 0.000 1.347 107 D CA 1.421 55.398 54.000 -0.040 0.000 1.106 107 D CB -0.886 39.893 40.800 -0.034 0.000 0.619 107 D HN 0.591 nan 8.370 nan 0.000 0.728 108 S N 1.057 116.735 115.700 -0.038 0.000 2.484 108 S HA 0.165 4.635 4.470 -0.000 0.000 0.242 108 S C -0.402 174.171 174.600 -0.045 0.000 1.158 108 S CA -0.258 57.920 58.200 -0.037 0.000 1.162 108 S CB 0.342 63.528 63.200 -0.023 0.000 0.850 108 S HN 0.140 nan 8.310 nan 0.000 0.477 109 E N 1.131 121.290 120.200 -0.069 0.000 2.266 109 E HA 0.320 4.670 4.350 -0.000 0.000 0.268 109 E C -0.626 175.868 176.600 -0.176 0.000 0.879 109 E CA -0.644 55.703 56.400 -0.088 0.000 0.762 109 E CB 2.609 32.270 29.700 -0.065 0.000 1.199 109 E HN 0.323 nan 8.360 nan 0.000 0.422 110 I N 2.051 122.485 120.570 -0.227 0.000 2.692 110 I HA -0.067 4.103 4.170 -0.000 0.000 0.284 110 I C 0.751 176.359 176.117 -0.849 0.000 1.159 110 I CA 0.189 61.220 61.300 -0.448 0.000 1.423 110 I CB 0.315 38.070 38.000 -0.408 0.000 1.380 110 I HN 0.688 nan 8.210 nan 0.000 0.580 111 C N 4.438 123.154 119.300 -0.973 0.000 3.596 111 C HA 0.826 5.286 4.460 -0.000 0.000 0.268 111 C C 0.251 174.635 174.990 -1.010 0.000 1.912 111 C CA 0.110 58.393 59.018 -1.224 0.000 1.721 111 C CB -1.100 26.327 27.740 -0.523 0.000 3.328 111 C HN 1.098 nan 8.230 nan 0.000 0.500 112 G N 0.762 109.082 108.800 -0.800 0.000 2.341 112 G HA2 0.546 4.505 3.960 -0.000 0.000 0.293 112 G HA3 0.546 4.505 3.960 -0.000 0.000 0.293 112 G C -0.919 173.924 174.900 -0.094 0.000 1.298 112 G CA 0.431 45.434 45.100 -0.162 0.000 0.868 112 G HN 1.290 nan 8.290 nan 0.000 0.540 113 T N -2.156 112.402 114.554 0.007 0.000 2.864 113 T HA 0.851 5.201 4.350 -0.000 0.000 0.299 113 T C -0.615 174.078 174.700 -0.011 0.000 1.166 113 T CA -0.297 61.800 62.100 -0.006 0.000 1.007 113 T CB 2.492 71.378 68.868 0.031 0.000 1.219 113 T HN 1.381 nan 8.240 nan 0.000 0.506 114 K N -0.459 119.925 120.400 -0.026 0.000 2.495 114 K HA 0.686 5.006 4.320 -0.000 0.000 0.268 114 K C -1.744 174.832 176.600 -0.039 0.000 1.008 114 K CA -1.033 55.237 56.287 -0.029 0.000 0.882 114 K CB 1.106 33.587 32.500 -0.033 0.000 1.443 114 K HN 0.526 nan 8.250 nan 0.000 0.447 115 D N 0.402 120.775 120.400 -0.046 0.000 3.585 115 D HA -0.064 4.576 4.640 -0.000 0.000 0.251 115 D C -2.526 173.722 176.300 -0.086 0.000 1.065 115 D CA 0.147 54.111 54.000 -0.060 0.000 1.048 115 D CB -0.935 39.837 40.800 -0.048 0.000 0.952 115 D HN 0.433 nan 8.370 nan 0.000 0.421 116 P HA 0.081 nan 4.420 nan 0.000 0.267 116 P C 0.581 177.720 177.300 -0.268 0.000 1.200 116 P CA 0.023 63.023 63.100 -0.165 0.000 0.772 116 P CB 0.648 32.238 31.700 -0.183 0.000 0.855 117 T N -1.259 113.145 114.554 -0.249 0.000 2.923 117 T HA 0.429 4.779 4.350 -0.000 0.000 0.281 117 T C 0.360 174.743 174.700 -0.528 0.000 0.995 117 T CA -0.408 61.494 62.100 -0.329 0.000 0.985 117 T CB 0.350 69.156 68.868 -0.104 0.000 1.114 117 T HN 0.064 nan 8.240 nan 0.000 0.548 118 F N 0.165 119.954 119.950 -0.268 0.000 2.664 118 F HA 0.292 4.819 4.527 -0.000 0.000 0.301 118 F C 1.004 176.689 175.800 -0.191 0.000 1.126 118 F CA -0.559 57.310 58.000 -0.219 0.000 1.373 118 F CB -0.412 38.473 39.000 -0.191 0.000 1.042 118 F HN 0.421 nan 8.300 nan 0.000 0.535 119 H N 0.298 119.477 119.070 0.181 0.000 2.499 119 H HA 0.683 5.239 4.556 -0.000 0.000 0.340 119 H C 0.021 175.458 175.328 0.182 0.000 1.148 119 H CA -0.644 55.538 56.048 0.225 0.000 1.215 119 H CB 1.308 31.238 29.762 0.281 0.000 1.529 119 H HN 0.082 nan 8.280 nan 0.000 0.510 120 R N 1.079 121.784 120.500 0.341 0.000 2.771 120 R HA 0.565 4.904 4.340 -0.000 0.000 0.274 120 R C -0.819 175.715 176.300 0.390 0.000 0.987 120 R CA -0.798 55.498 56.100 0.327 0.000 0.908 120 R CB 2.823 33.306 30.300 0.305 0.000 1.213 120 R HN 0.513 nan 8.270 nan 0.000 0.468 121 I N 2.104 122.881 120.570 0.345 0.000 2.608 121 I HA 0.357 4.527 4.170 -0.000 0.000 0.295 121 I C -1.454 174.640 176.117 -0.038 0.000 1.049 121 I CA -1.274 60.143 61.300 0.196 0.000 1.063 121 I CB 1.847 39.926 38.000 0.130 0.000 1.248 121 I HN 0.444 nan 8.210 nan 0.000 0.424 122 L N 8.249 129.203 121.223 -0.448 0.000 2.262 122 L HA 0.604 4.944 4.340 -0.000 0.000 0.288 122 L C -1.531 175.138 176.870 -0.334 0.000 1.035 122 L CA -0.012 54.355 54.840 -0.788 0.000 0.820 122 L CB 1.034 42.255 42.059 -1.395 0.000 1.204 122 L HN 0.601 nan 8.230 nan 0.000 0.424 123 L N 4.302 125.387 121.223 -0.230 0.000 2.422 123 L HA 0.605 4.945 4.340 -0.000 0.000 0.264 123 L C -1.435 175.386 176.870 -0.081 0.000 0.984 123 L CA -0.377 54.398 54.840 -0.108 0.000 0.819 123 L CB 2.185 44.202 42.059 -0.070 0.000 1.330 123 L HN 0.656 nan 8.230 nan 0.000 0.410 124 D N 3.105 123.485 120.400 -0.034 0.000 2.252 124 D HA 0.821 5.461 4.640 -0.000 0.000 0.245 124 D C -1.331 174.979 176.300 0.017 0.000 1.009 124 D CA -0.127 53.875 54.000 0.003 0.000 0.870 124 D CB 2.217 43.038 40.800 0.034 0.000 1.251 124 D HN 0.782 nan 8.370 nan 0.000 0.460 125 A N 2.543 125.377 122.820 0.022 0.000 2.488 125 A HA 0.747 5.067 4.320 -0.000 0.000 0.298 125 A C -1.597 176.004 177.584 0.028 0.000 1.044 125 A CA -0.778 51.234 52.037 -0.042 0.000 0.693 125 A CB 1.071 20.000 19.000 -0.117 0.000 1.272 125 A HN 0.856 nan 8.150 nan 0.000 0.402 126 H N -1.146 117.848 119.070 -0.126 0.000 3.046 126 H HA 0.744 5.300 4.556 -0.000 0.000 0.361 126 H C -1.792 173.445 175.328 -0.151 0.000 1.235 126 H CA -0.930 55.068 56.048 -0.082 0.000 1.146 126 H CB 0.621 30.375 29.762 -0.013 0.000 1.859 126 H HN 0.369 nan 8.280 nan 0.000 0.548 127 F N 1.442 121.429 119.950 0.061 0.000 2.385 127 F HA 0.362 4.889 4.527 -0.000 0.000 0.336 127 F C 0.719 176.576 175.800 0.095 0.000 1.100 127 F CA 0.025 58.040 58.000 0.025 0.000 1.116 127 F CB 1.387 40.401 39.000 0.023 0.000 1.166 127 F HN 0.841 nan 8.300 nan 0.000 0.511 128 E N 0.000 120.360 120.200 0.266 0.000 2.725 128 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 128 E CA 0.000 56.518 56.400 0.197 0.000 0.976 128 E CB 0.000 29.805 29.700 0.174 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440