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 1jl3_1_D DATA FIRST_RESID 4 DATA SEQUENCE KIIYFLCTGN SCRSQMAEGW AKQYLGDEWK VYSAGIEAHG LNPNAVKAMK DATA SEQUENCE EVGIDISNQT SDIIDSDILN NADLVVTLCG XXXXXXXXXX XXVKREHWGF DATA SEQUENCE DDPARAQGTE EEKWAFFQRV RDEIGNRLKE FAETGK 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.595 176.600 -0.009 0.000 0.988 4 K CA 0.000 56.085 56.287 -0.337 0.000 0.838 4 K CB 0.000 32.408 32.500 -0.153 0.000 1.064 5 I N 2.945 123.590 120.570 0.125 0.000 2.354 5 I HA 0.420 4.590 4.170 0.000 0.000 0.292 5 I C -0.289 176.062 176.117 0.390 0.000 0.989 5 I CA -0.701 60.771 61.300 0.288 0.000 1.188 5 I CB 1.640 39.738 38.000 0.162 0.000 1.342 5 I HN 0.155 nan 8.210 nan 0.000 0.457 6 I N 7.064 127.882 120.570 0.414 0.000 2.406 6 I HA 0.360 4.530 4.170 0.000 0.000 0.290 6 I C -1.602 174.546 176.117 0.051 0.000 0.999 6 I CA -0.553 60.825 61.300 0.130 0.000 1.124 6 I CB 1.561 39.484 38.000 -0.128 0.000 1.289 6 I HN 0.560 nan 8.210 nan 0.000 0.441 7 Y N 7.526 127.672 120.300 -0.257 0.000 2.338 7 Y HA 0.447 4.997 4.550 0.000 0.000 0.328 7 Y C -1.279 174.410 175.900 -0.351 0.000 0.965 7 Y CA -1.114 56.893 58.100 -0.156 0.000 1.208 7 Y CB 1.128 39.555 38.460 -0.055 0.000 1.132 7 Y HN 0.455 nan 8.280 nan 0.000 0.469 8 F N 6.452 126.456 119.950 0.091 0.000 2.411 8 F HA 0.433 4.960 4.527 0.000 0.000 0.355 8 F C -0.521 175.158 175.800 -0.201 0.000 1.117 8 F CA -0.396 57.551 58.000 -0.088 0.000 1.139 8 F CB 0.784 39.771 39.000 -0.021 0.000 1.120 8 F HN 0.249 nan 8.300 nan 0.000 0.493 9 L N 3.720 124.895 121.223 -0.080 0.000 2.354 9 L HA 0.733 5.073 4.340 0.000 0.000 0.269 9 L C -0.469 176.390 176.870 -0.019 0.000 1.005 9 L CA -0.641 54.111 54.840 -0.146 0.000 0.819 9 L CB 2.075 43.978 42.059 -0.260 0.000 1.311 9 L HN 0.697 nan 8.230 nan 0.000 0.423 10 C N -0.299 118.995 119.300 -0.011 0.000 3.316 10 C HA 0.323 4.783 4.460 0.000 0.000 0.360 10 C C 1.851 176.853 174.990 0.019 0.000 1.560 10 C CA -0.019 59.020 59.018 0.036 0.000 1.229 10 C CB 1.815 29.596 27.740 0.068 0.000 1.823 10 C HN 0.962 nan 8.230 nan 0.000 0.440 11 T N 0.830 115.408 114.554 0.039 0.000 2.759 11 T HA 0.127 4.477 4.350 0.000 0.000 0.269 11 T C 0.718 175.435 174.700 0.028 0.000 1.042 11 T CA 1.914 64.034 62.100 0.034 0.000 1.140 11 T CB -0.368 68.529 68.868 0.048 0.000 0.864 11 T HN 1.021 nan 8.240 nan 0.000 0.455 12 G N -0.081 108.741 108.800 0.037 0.000 3.105 12 G HA2 0.530 4.490 3.960 0.000 0.000 0.277 12 G HA3 0.530 4.490 3.960 0.000 0.000 0.277 12 G C -0.964 173.951 174.900 0.025 0.000 1.375 12 G CA -0.618 44.499 45.100 0.029 0.000 0.962 12 G HN 0.084 nan 8.290 nan 0.000 0.541 13 N N -0.793 117.921 118.700 0.022 0.000 2.679 13 N HA 0.352 5.092 4.740 0.000 0.000 0.302 13 N C 0.350 175.892 175.510 0.053 0.000 1.941 13 N CA -0.264 52.808 53.050 0.036 0.000 0.875 13 N CB 1.021 39.525 38.487 0.029 0.000 1.278 13 N HN 0.197 nan 8.380 nan 0.000 0.490 14 S N -1.787 113.956 115.700 0.072 0.000 2.741 14 S HA 0.213 4.683 4.470 0.000 0.000 0.245 14 S C 0.892 175.559 174.600 0.111 0.000 1.083 14 S CA 0.020 58.276 58.200 0.093 0.000 0.873 14 S CB 0.548 63.819 63.200 0.119 0.000 0.814 14 S HN 0.553 nan 8.310 nan 0.000 0.476 15 C N 1.016 120.384 119.300 0.113 0.000 3.164 15 C HA 0.371 4.831 4.460 0.000 0.000 0.184 15 C C 2.358 177.393 174.990 0.074 0.000 2.500 15 C CA -0.232 58.870 59.018 0.139 0.000 1.179 15 C CB -0.915 26.925 27.740 0.167 0.000 1.239 15 C HN 0.424 nan 8.230 nan 0.000 0.738 16 R N 2.510 123.038 120.500 0.047 0.000 2.094 16 R HA -0.168 4.172 4.340 0.000 0.000 0.239 16 R C 2.294 178.580 176.300 -0.023 0.000 1.137 16 R CA 2.310 58.411 56.100 0.001 0.000 0.943 16 R CB -0.615 29.714 30.300 0.048 0.000 0.850 16 R HN 0.748 nan 8.270 nan 0.000 0.433 17 S N 0.609 116.321 115.700 0.020 0.000 2.399 17 S HA -0.137 4.333 4.470 0.000 0.000 0.231 17 S C 1.887 176.483 174.600 -0.006 0.000 1.022 17 S CA 0.734 58.948 58.200 0.025 0.000 0.983 17 S CB -0.137 63.103 63.200 0.067 0.000 0.803 17 S HN 0.244 nan 8.310 nan 0.000 0.480 18 Q N 0.818 120.622 119.800 0.008 0.000 2.123 18 Q HA 0.149 4.489 4.340 0.000 0.000 0.199 18 Q C 2.297 178.262 176.000 -0.058 0.000 0.966 18 Q CA 1.090 56.891 55.803 -0.003 0.000 0.845 18 Q CB -0.403 28.347 28.738 0.020 0.000 0.907 18 Q HN 0.632 nan 8.270 nan 0.000 0.439 19 M N -0.124 119.442 119.600 -0.057 0.000 2.200 19 M HA -0.068 4.412 4.480 0.000 0.000 0.265 19 M C 2.276 178.526 176.300 -0.083 0.000 1.066 19 M CA 1.250 56.502 55.300 -0.080 0.000 1.127 19 M CB -0.349 32.250 32.600 -0.001 0.000 1.379 19 M HN 0.130 nan 8.290 nan 0.000 0.420 20 A N 0.244 122.952 122.820 -0.186 0.000 1.902 20 A HA -0.217 4.103 4.320 0.000 0.000 0.217 20 A C 1.983 179.228 177.584 -0.564 0.000 1.181 20 A CA 1.956 53.725 52.037 -0.447 0.000 0.623 20 A CB -0.767 17.765 19.000 -0.780 0.000 0.818 20 A HN 0.572 nan 8.150 nan 0.000 0.443 21 E N -0.497 119.491 120.200 -0.352 0.000 2.077 21 E HA -0.122 4.228 4.350 0.000 0.000 0.193 21 E C 2.060 178.608 176.600 -0.087 0.000 0.989 21 E CA 1.070 57.398 56.400 -0.120 0.000 0.800 21 E CB -0.424 29.292 29.700 0.027 0.000 0.746 21 E HN 0.508 nan 8.360 nan 0.000 0.452 22 G N 0.141 108.856 108.800 -0.143 0.000 2.418 22 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 22 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 22 G C 1.129 175.899 174.900 -0.217 0.000 1.158 22 G CA 0.656 45.630 45.100 -0.211 0.000 0.771 22 G HN 0.388 nan 8.290 nan 0.000 0.545 23 W N 0.865 122.050 121.300 -0.192 0.000 2.388 23 W HA 0.167 4.827 4.660 0.000 0.000 0.294 23 W C 3.016 179.459 176.519 -0.127 0.000 1.212 23 W CA 0.643 57.861 57.345 -0.211 0.000 1.271 23 W CB 0.096 29.464 29.460 -0.152 0.000 1.126 23 W HN 0.270 nan 8.180 nan 0.000 0.535 24 A N 0.623 123.541 122.820 0.164 0.000 1.902 24 A HA -0.212 4.108 4.320 0.000 0.000 0.217 24 A C 1.841 179.531 177.584 0.176 0.000 1.181 24 A CA 1.761 53.930 52.037 0.221 0.000 0.623 24 A CB -0.626 18.554 19.000 0.299 0.000 0.818 24 A HN 0.271 nan 8.150 nan 0.000 0.443 25 K N -0.908 119.547 120.400 0.091 0.000 2.148 25 K HA -0.186 4.135 4.320 0.000 0.000 0.204 25 K C 2.319 178.941 176.600 0.036 0.000 1.050 25 K CA 1.472 57.797 56.287 0.062 0.000 0.942 25 K CB -0.081 32.422 32.500 0.004 0.000 0.724 25 K HN 0.524 nan 8.250 nan 0.000 0.446 26 Q N 0.157 119.934 119.800 -0.037 0.000 2.079 26 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 26 Q C 1.239 177.214 176.000 -0.041 0.000 0.974 26 Q CA 1.798 57.522 55.803 -0.131 0.000 0.840 26 Q CB -0.073 28.466 28.738 -0.331 0.000 0.898 26 Q HN 0.357 nan 8.270 nan 0.000 0.430 27 Y N -0.723 119.680 120.300 0.173 0.000 2.503 27 Y HA 0.319 4.869 4.550 0.000 0.000 0.277 27 Y C 0.454 176.432 175.900 0.130 0.000 1.102 27 Y CA -0.310 57.876 58.100 0.143 0.000 1.261 27 Y CB 0.267 38.810 38.460 0.138 0.000 1.096 27 Y HN -0.012 nan 8.280 nan 0.000 0.546 28 L N -0.286 121.113 121.223 0.295 0.000 2.418 28 L HA 0.425 4.765 4.340 0.000 0.000 0.265 28 L C 1.154 178.195 176.870 0.284 0.000 1.143 28 L CA -0.545 54.453 54.840 0.264 0.000 0.809 28 L CB 0.442 42.615 42.059 0.190 0.000 1.124 28 L HN 0.126 nan 8.230 nan 0.000 0.456 29 G N -0.059 108.945 108.800 0.340 0.000 2.651 29 G HA2 0.022 3.982 3.960 0.000 0.000 0.260 29 G HA3 0.022 3.982 3.960 0.000 0.000 0.260 29 G C 0.386 175.435 174.900 0.249 0.000 1.216 29 G CA -0.416 44.837 45.100 0.254 0.000 0.913 29 G HN 0.757 nan 8.290 nan 0.000 0.535 30 D N -0.093 120.398 120.400 0.152 0.000 2.351 30 D HA -0.118 4.522 4.640 0.000 0.000 0.216 30 D C 2.292 178.647 176.300 0.092 0.000 0.968 30 D CA 0.975 55.044 54.000 0.114 0.000 0.899 30 D CB 0.176 41.018 40.800 0.069 0.000 0.907 30 D HN 0.736 nan 8.370 nan 0.000 0.514 31 E N 0.006 120.247 120.200 0.067 0.000 2.274 31 E HA -0.169 4.181 4.350 0.000 0.000 0.194 31 E C 0.190 176.717 176.600 -0.122 0.000 0.996 31 E CA 0.315 56.671 56.400 -0.073 0.000 0.840 31 E CB -0.371 29.218 29.700 -0.185 0.000 0.772 31 E HN 0.265 nan 8.360 nan 0.000 0.491 32 W N 1.928 123.279 121.300 0.085 0.000 2.338 32 W HA 0.332 4.992 4.660 0.000 0.000 0.307 32 W C 0.244 176.800 176.519 0.062 0.000 1.167 32 W CA -0.827 56.579 57.345 0.101 0.000 1.208 32 W CB 1.065 30.621 29.460 0.160 0.000 1.228 32 W HN -0.351 nan 8.180 nan 0.000 0.499 33 K N 3.570 124.149 120.400 0.298 0.000 2.293 33 K HA 0.424 4.744 4.320 0.000 0.000 0.267 33 K C -0.795 175.828 176.600 0.038 0.000 1.010 33 K CA -0.801 55.546 56.287 0.101 0.000 0.875 33 K CB 1.395 33.985 32.500 0.150 0.000 1.106 33 K HN 0.231 nan 8.250 nan 0.000 0.450 34 V N 4.787 124.611 119.914 -0.150 0.000 2.427 34 V HA 0.432 4.553 4.120 0.000 0.000 0.286 34 V C -0.713 175.153 176.094 -0.381 0.000 1.034 34 V CA -0.669 61.590 62.300 -0.067 0.000 0.893 34 V CB 0.409 32.302 31.823 0.117 0.000 0.982 34 V HN 0.554 nan 8.190 nan 0.000 0.452 35 Y N 1.552 121.994 120.300 0.237 0.000 2.609 35 Y HA 0.737 5.287 4.550 0.000 0.000 0.342 35 Y C 0.211 176.384 175.900 0.454 0.000 1.058 35 Y CA -0.753 57.495 58.100 0.246 0.000 1.055 35 Y CB 2.486 40.972 38.460 0.043 0.000 1.292 35 Y HN 0.687 nan 8.280 nan 0.000 0.476 36 S N 0.590 116.638 115.700 0.581 0.000 2.556 36 S HA 0.999 5.469 4.470 0.000 0.000 0.271 36 S C -1.275 173.508 174.600 0.305 0.000 1.135 36 S CA -0.351 58.099 58.200 0.416 0.000 0.858 36 S CB 2.163 65.532 63.200 0.281 0.000 1.114 36 S HN 1.410 nan 8.310 nan 0.000 0.468 37 A N 0.516 123.380 122.820 0.072 0.000 2.586 37 A HA 0.968 5.288 4.320 0.000 0.000 0.290 37 A C -0.230 177.323 177.584 -0.052 0.000 1.086 37 A CA -0.431 51.621 52.037 0.024 0.000 0.665 37 A CB 0.823 19.843 19.000 0.034 0.000 1.279 37 A HN 1.898 nan 8.150 nan 0.000 0.423 38 G N -0.723 108.058 108.800 -0.033 0.000 2.569 38 G HA2 0.526 4.486 3.960 0.000 0.000 0.300 38 G HA3 0.526 4.486 3.960 0.000 0.000 0.300 38 G C 0.422 175.293 174.900 -0.048 0.000 1.269 38 G CA -0.581 44.495 45.100 -0.039 0.000 0.959 38 G HN 0.472 nan 8.290 nan 0.000 0.478 39 I N -0.460 120.086 120.570 -0.039 0.000 2.264 39 I HA -0.034 4.136 4.170 0.000 0.000 0.248 39 I C 1.181 177.270 176.117 -0.045 0.000 1.111 39 I CA 1.509 62.790 61.300 -0.033 0.000 1.382 39 I CB -0.766 37.225 38.000 -0.014 0.000 1.060 39 I HN 0.469 nan 8.210 nan 0.000 0.418 40 E N -0.726 119.430 120.200 -0.073 0.000 2.336 40 E HA 0.701 5.051 4.350 0.000 0.000 0.267 40 E C -1.015 175.429 176.600 -0.260 0.000 0.906 40 E CA -0.651 55.645 56.400 -0.174 0.000 0.781 40 E CB 2.701 32.305 29.700 -0.161 0.000 1.261 40 E HN 0.111 nan 8.360 nan 0.000 0.436 41 A N 1.890 124.463 122.820 -0.412 0.000 2.411 41 A HA 0.400 4.721 4.320 0.000 0.000 0.285 41 A C -0.880 176.469 177.584 -0.392 0.000 1.129 41 A CA -0.578 51.286 52.037 -0.288 0.000 0.736 41 A CB 0.416 19.346 19.000 -0.116 0.000 1.186 41 A HN 0.679 nan 8.150 nan 0.000 0.445 42 H N 1.860 120.948 119.070 0.031 0.000 2.674 42 H HA 0.404 4.960 4.556 0.000 0.000 0.274 42 H C 0.993 176.338 175.328 0.028 0.000 1.121 42 H CA 0.536 56.601 56.048 0.028 0.000 1.132 42 H CB 0.924 30.701 29.762 0.027 0.000 1.606 42 H HN 1.447 nan 8.280 nan 0.000 0.558 43 G N 0.857 109.715 108.800 0.097 0.000 2.629 43 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 43 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 43 G C -0.681 174.261 174.900 0.070 0.000 1.232 43 G CA -0.938 44.206 45.100 0.073 0.000 0.803 43 G HN 0.182 nan 8.290 nan 0.000 0.638 44 L N 1.451 122.704 121.223 0.050 0.000 2.499 44 L HA 0.133 4.474 4.340 0.000 0.000 0.273 44 L C 1.131 178.030 176.870 0.048 0.000 1.195 44 L CA -0.571 54.297 54.840 0.046 0.000 0.882 44 L CB 0.533 42.608 42.059 0.026 0.000 1.133 44 L HN 0.658 nan 8.230 nan 0.000 0.483 45 N N 5.297 124.038 118.700 0.068 0.000 2.430 45 N HA 0.113 4.853 4.740 0.000 0.000 0.265 45 N C -1.882 173.627 175.510 -0.001 0.000 1.100 45 N CA -1.492 51.596 53.050 0.063 0.000 0.961 45 N CB 1.786 40.367 38.487 0.158 0.000 1.075 45 N HN 0.262 nan 8.380 nan 0.000 0.478 46 P HA -0.085 nan 4.420 nan 0.000 0.217 46 P C 0.778 177.995 177.300 -0.139 0.000 1.148 46 P CA 1.076 64.128 63.100 -0.081 0.000 0.828 46 P CB 0.380 32.028 31.700 -0.087 0.000 0.783 47 N N -0.743 117.797 118.700 -0.268 0.000 2.216 47 N HA -0.066 4.675 4.740 0.000 0.000 0.183 47 N C 1.679 177.046 175.510 -0.239 0.000 1.017 47 N CA 1.335 54.117 53.050 -0.447 0.000 0.861 47 N CB -0.552 37.169 38.487 -1.277 0.000 0.986 47 N HN 0.078 nan 8.380 nan 0.000 0.428 48 A N 0.962 123.720 122.820 -0.103 0.000 1.898 48 A HA -0.046 4.274 4.320 0.000 0.000 0.216 48 A C 2.520 180.138 177.584 0.057 0.000 1.181 48 A CA 1.035 53.153 52.037 0.136 0.000 0.620 48 A CB -0.682 18.439 19.000 0.203 0.000 0.819 48 A HN 0.077 nan 8.150 nan 0.000 0.442 49 V N 0.312 120.232 119.914 0.009 0.000 2.295 49 V HA -0.274 3.846 4.120 0.000 0.000 0.246 49 V C 2.543 178.636 176.094 -0.001 0.000 1.049 49 V CA 2.412 64.703 62.300 -0.014 0.000 1.024 49 V CB -0.653 31.154 31.823 -0.027 0.000 0.648 49 V HN 0.691 nan 8.190 nan 0.000 0.447 50 K N 0.216 120.626 120.400 0.018 0.000 2.057 50 K HA -0.156 4.164 4.320 0.000 0.000 0.207 50 K C 2.182 178.921 176.600 0.231 0.000 1.049 50 K CA 1.476 57.799 56.287 0.060 0.000 0.931 50 K CB -0.316 32.155 32.500 -0.048 0.000 0.714 50 K HN 0.425 nan 8.250 nan 0.000 0.440 51 A N 0.935 123.940 122.820 0.309 0.000 1.902 51 A HA -0.147 4.174 4.320 0.000 0.000 0.217 51 A C 2.067 179.690 177.584 0.066 0.000 1.181 51 A CA 1.413 53.589 52.037 0.232 0.000 0.623 51 A CB -0.351 18.715 19.000 0.110 0.000 0.818 51 A HN 0.277 nan 8.150 nan 0.000 0.443 52 M N -1.014 118.576 119.600 -0.017 0.000 2.254 52 M HA -0.030 4.450 4.480 0.000 0.000 0.265 52 M C 1.923 178.139 176.300 -0.139 0.000 1.066 52 M CA 1.398 56.597 55.300 -0.169 0.000 1.123 52 M CB -1.031 31.425 32.600 -0.240 0.000 1.388 52 M HN 0.275 nan 8.290 nan 0.000 0.425 53 K N 0.896 121.262 120.400 -0.056 0.000 2.063 53 K HA -0.132 4.188 4.320 0.000 0.000 0.208 53 K C 1.812 178.401 176.600 -0.019 0.000 1.048 53 K CA 1.296 57.557 56.287 -0.043 0.000 0.928 53 K CB -0.153 32.338 32.500 -0.015 0.000 0.713 53 K HN 0.387 nan 8.250 nan 0.000 0.442 54 E N -0.362 119.859 120.200 0.036 0.000 2.160 54 E HA -0.152 4.198 4.350 0.000 0.000 0.195 54 E C 1.363 177.977 176.600 0.022 0.000 0.991 54 E CA 1.579 58.016 56.400 0.062 0.000 0.810 54 E CB 0.002 29.784 29.700 0.136 0.000 0.742 54 E HN 0.304 nan 8.360 nan 0.000 0.466 55 V N -3.178 116.720 119.914 -0.028 0.000 3.514 55 V HA 0.427 4.547 4.120 0.000 0.000 0.301 55 V C 1.043 177.078 176.094 -0.098 0.000 1.346 55 V CA 0.377 62.654 62.300 -0.040 0.000 1.156 55 V CB -0.060 31.741 31.823 -0.037 0.000 1.029 55 V HN 0.251 nan 8.190 nan 0.000 0.428 56 G N 0.900 109.642 108.800 -0.097 0.000 2.136 56 G HA2 -0.217 3.743 3.960 0.000 0.000 0.242 56 G HA3 -0.217 3.743 3.960 0.000 0.000 0.242 56 G C -0.199 174.608 174.900 -0.154 0.000 0.989 56 G CA 0.321 45.361 45.100 -0.099 0.000 0.682 56 G HN 0.629 nan 8.290 nan 0.000 0.522 57 I N 0.800 121.237 120.570 -0.222 0.000 2.389 57 I HA 0.334 4.504 4.170 0.000 0.000 0.288 57 I C -0.825 175.174 176.117 -0.196 0.000 0.999 57 I CA -0.867 60.275 61.300 -0.263 0.000 1.129 57 I CB 1.806 39.527 38.000 -0.465 0.000 1.288 57 I HN -0.005 nan 8.210 nan 0.000 0.444 58 D N 7.423 127.736 120.400 -0.145 0.000 2.359 58 D HA 0.292 4.933 4.640 0.000 0.000 0.230 58 D C 0.484 176.723 176.300 -0.102 0.000 1.118 58 D CA -0.311 53.626 54.000 -0.105 0.000 0.844 58 D CB 1.136 41.892 40.800 -0.074 0.000 1.059 58 D HN 0.561 nan 8.370 nan 0.000 0.493 59 I N 0.984 121.496 120.570 -0.097 0.000 3.974 59 I HA 0.128 4.298 4.170 0.000 0.000 0.334 59 I C 1.411 177.501 176.117 -0.045 0.000 1.437 59 I CA -0.351 60.902 61.300 -0.078 0.000 1.113 59 I CB 0.225 38.170 38.000 -0.092 0.000 1.063 59 I HN 0.145 nan 8.210 nan 0.000 0.400 60 S N 0.878 116.553 115.700 -0.042 0.000 2.469 60 S HA -0.055 4.415 4.470 0.000 0.000 0.238 60 S C 1.314 175.904 174.600 -0.016 0.000 0.998 60 S CA 0.955 59.139 58.200 -0.027 0.000 0.957 60 S CB -0.628 62.554 63.200 -0.030 0.000 0.764 60 S HN 0.602 nan 8.310 nan 0.000 0.514 61 N N 1.181 119.870 118.700 -0.017 0.000 2.280 61 N HA 0.131 4.871 4.740 0.000 0.000 0.192 61 N C -0.235 175.277 175.510 0.003 0.000 1.109 61 N CA 0.082 53.128 53.050 -0.007 0.000 0.855 61 N CB 0.124 38.605 38.487 -0.010 0.000 0.974 61 N HN 0.629 nan 8.380 nan 0.000 0.482 62 Q N 0.953 120.754 119.800 0.003 0.000 2.304 62 Q HA 0.165 4.505 4.340 0.000 0.000 0.260 62 Q C -0.120 175.899 176.000 0.032 0.000 0.965 62 Q CA 0.314 56.128 55.803 0.019 0.000 0.898 62 Q CB 0.808 29.555 28.738 0.014 0.000 1.196 62 Q HN 0.022 nan 8.270 nan 0.000 0.402 63 T N 1.281 115.863 114.554 0.047 0.000 2.899 63 T HA 0.096 4.446 4.350 0.000 0.000 0.295 63 T C 0.140 174.874 174.700 0.056 0.000 1.033 63 T CA -0.347 61.783 62.100 0.050 0.000 1.084 63 T CB 1.051 69.954 68.868 0.058 0.000 0.979 63 T HN 0.421 nan 8.240 nan 0.000 0.532 64 S N 2.273 118.000 115.700 0.045 0.000 2.423 64 S HA 0.309 4.779 4.470 0.000 0.000 0.317 64 S C -0.905 173.715 174.600 0.033 0.000 1.065 64 S CA -0.796 57.428 58.200 0.040 0.000 1.111 64 S CB -0.169 63.050 63.200 0.032 0.000 0.968 64 S HN 0.567 nan 8.310 nan 0.000 0.474 65 D N 3.594 124.022 120.400 0.048 0.000 2.419 65 D HA 0.433 5.073 4.640 0.000 0.000 0.234 65 D C 0.007 176.327 176.300 0.033 0.000 1.014 65 D CA -0.459 53.570 54.000 0.048 0.000 0.919 65 D CB 1.715 42.569 40.800 0.089 0.000 1.366 65 D HN 0.416 nan 8.370 nan 0.000 0.490 66 I N 0.730 121.312 120.570 0.020 0.000 2.834 66 I HA 0.226 4.396 4.170 0.000 0.000 0.305 66 I C 0.840 176.985 176.117 0.048 0.000 1.008 66 I CA -0.834 60.469 61.300 0.005 0.000 1.273 66 I CB 0.879 38.872 38.000 -0.012 0.000 1.432 66 I HN 0.141 nan 8.210 nan 0.000 0.557 67 I N 2.689 123.276 120.570 0.028 0.000 2.752 67 I HA -0.097 4.073 4.170 0.000 0.000 0.289 67 I C 0.083 176.269 176.117 0.116 0.000 1.197 67 I CA 0.606 61.950 61.300 0.074 0.000 1.432 67 I CB -0.117 37.882 38.000 -0.003 0.000 1.359 67 I HN 0.493 nan 8.210 nan 0.000 0.571 68 D N 4.786 125.308 120.400 0.203 0.000 2.280 68 D HA 0.126 4.766 4.640 0.000 0.000 0.236 68 D C 1.092 177.436 176.300 0.072 0.000 1.082 68 D CA -0.460 53.593 54.000 0.089 0.000 0.834 68 D CB 1.521 42.332 40.800 0.019 0.000 1.100 68 D HN 0.569 nan 8.370 nan 0.000 0.486 69 S N 2.899 118.619 115.700 0.034 0.000 2.400 69 S HA -0.205 4.266 4.470 0.000 0.000 0.232 69 S C 1.174 175.767 174.600 -0.011 0.000 1.025 69 S CA 0.932 59.144 58.200 0.021 0.000 0.993 69 S CB -0.005 63.200 63.200 0.008 0.000 0.808 69 S HN 0.510 nan 8.310 nan 0.000 0.478 70 D N 1.682 122.054 120.400 -0.047 0.000 2.117 70 D HA 0.074 4.714 4.640 0.000 0.000 0.198 70 D C 1.984 178.194 176.300 -0.149 0.000 0.982 70 D CA 1.094 55.043 54.000 -0.085 0.000 0.828 70 D CB -0.268 40.476 40.800 -0.094 0.000 0.967 70 D HN 0.463 nan 8.370 nan 0.000 0.464 71 I N 0.506 120.931 120.570 -0.241 0.000 2.252 71 I HA -0.212 3.958 4.170 0.000 0.000 0.245 71 I C 2.372 178.312 176.117 -0.294 0.000 1.102 71 I CA 0.339 61.358 61.300 -0.469 0.000 1.385 71 I CB -0.070 37.354 38.000 -0.961 0.000 1.064 71 I HN -0.029 nan 8.210 nan 0.000 0.414 72 L N 1.249 122.450 121.223 -0.037 0.000 2.079 72 L HA -0.242 4.099 4.340 0.000 0.000 0.210 72 L C 2.199 179.092 176.870 0.038 0.000 1.081 72 L CA 1.847 56.772 54.840 0.141 0.000 0.752 72 L CB -0.889 41.272 42.059 0.171 0.000 0.896 72 L HN 0.305 nan 8.230 nan 0.000 0.433 73 N N -0.447 118.246 118.700 -0.011 0.000 2.300 73 N HA -0.126 4.614 4.740 0.000 0.000 0.179 73 N C 1.194 176.685 175.510 -0.030 0.000 1.016 73 N CA 1.266 54.306 53.050 -0.016 0.000 0.876 73 N CB -0.072 38.401 38.487 -0.022 0.000 0.979 73 N HN 0.595 nan 8.380 nan 0.000 0.432 74 N N 0.005 118.667 118.700 -0.064 0.000 2.336 74 N HA 0.132 4.872 4.740 0.000 0.000 0.189 74 N C 0.157 175.638 175.510 -0.048 0.000 1.113 74 N CA -0.373 52.639 53.050 -0.065 0.000 0.858 74 N CB 0.505 38.932 38.487 -0.100 0.000 0.970 74 N HN 0.155 nan 8.380 nan 0.000 0.471 75 A N 0.797 123.594 122.820 -0.038 0.000 2.462 75 A HA 0.039 4.359 4.320 0.000 0.000 0.243 75 A C 0.558 178.170 177.584 0.047 0.000 1.076 75 A CA 0.039 52.084 52.037 0.012 0.000 0.773 75 A CB 0.410 19.441 19.000 0.052 0.000 1.010 75 A HN 0.168 nan 8.150 nan 0.000 0.493 76 D N -0.185 120.270 120.400 0.091 0.000 2.301 76 D HA 0.128 4.769 4.640 0.000 0.000 0.206 76 D C -0.340 176.047 176.300 0.146 0.000 0.979 76 D CA 0.862 54.925 54.000 0.105 0.000 0.874 76 D CB 0.374 41.232 40.800 0.096 0.000 0.968 76 D HN 0.330 nan 8.370 nan 0.000 0.510 77 L N 0.921 122.238 121.223 0.157 0.000 2.505 77 L HA 0.326 4.666 4.340 0.000 0.000 0.266 77 L C -1.622 175.207 176.870 -0.067 0.000 0.954 77 L CA -0.644 54.235 54.840 0.065 0.000 0.852 77 L CB 2.371 44.500 42.059 0.116 0.000 1.282 77 L HN -0.368 nan 8.230 nan 0.000 0.403 78 V N 5.413 125.253 119.914 -0.123 0.000 2.448 78 V HA 0.649 4.769 4.120 0.000 0.000 0.295 78 V C -0.671 175.223 176.094 -0.334 0.000 1.025 78 V CA -0.619 61.575 62.300 -0.177 0.000 0.859 78 V CB 1.983 33.762 31.823 -0.074 0.000 0.988 78 V HN 0.524 nan 8.190 nan 0.000 0.431 79 V N 4.144 123.764 119.914 -0.489 0.000 2.409 79 V HA 0.485 4.605 4.120 0.000 0.000 0.291 79 V C 0.313 176.235 176.094 -0.287 0.000 1.020 79 V CA -0.536 61.410 62.300 -0.591 0.000 0.848 79 V CB 2.103 33.327 31.823 -0.999 0.000 0.990 79 V HN 0.996 nan 8.190 nan 0.000 0.430 80 T N 2.900 117.354 114.554 -0.166 0.000 2.882 80 T HA 0.674 5.024 4.350 0.000 0.000 0.287 80 T C 0.350 175.089 174.700 0.066 0.000 0.992 80 T CA -0.537 61.576 62.100 0.023 0.000 1.076 80 T CB 1.359 70.313 68.868 0.142 0.000 0.961 80 T HN 0.378 nan 8.240 nan 0.000 0.490 81 L N 0.764 122.065 121.223 0.130 0.000 2.766 81 L HA 0.306 4.646 4.340 0.000 0.000 0.242 81 L C 0.560 177.545 176.870 0.192 0.000 1.136 81 L CA -0.604 54.352 54.840 0.194 0.000 0.933 81 L CB 0.178 42.408 42.059 0.287 0.000 1.241 81 L HN 0.688 nan 8.230 nan 0.000 0.522 82 C N 2.101 121.536 119.300 0.223 0.000 2.590 82 C HA 0.359 4.819 4.460 0.000 0.000 0.411 82 C C 1.575 176.692 174.990 0.211 0.000 1.420 82 C CA -0.763 58.381 59.018 0.210 0.000 1.643 82 C CB -0.736 27.112 27.740 0.179 0.000 2.528 82 C HN 0.516 nan 8.230 nan 0.000 0.606 97 K N 5.370 125.795 120.400 0.041 0.000 2.350 97 K HA 0.596 4.916 4.320 0.000 0.000 0.279 97 K C 0.021 176.626 176.600 0.009 0.000 1.027 97 K CA -0.488 55.825 56.287 0.043 0.000 0.969 97 K CB 0.693 33.243 32.500 0.084 0.000 0.954 97 K HN 0.804 nan 8.250 nan 0.000 0.474 98 R N 2.537 123.033 120.500 -0.007 0.000 2.673 98 R HA 0.412 4.753 4.340 0.000 0.000 0.281 98 R C -1.146 175.118 176.300 -0.059 0.000 0.991 98 R CA -0.960 55.106 56.100 -0.058 0.000 0.896 98 R CB 1.758 32.028 30.300 -0.049 0.000 1.201 98 R HN 0.534 nan 8.270 nan 0.000 0.457 99 E N 0.869 120.974 120.200 -0.159 0.000 2.359 99 E HA 0.250 4.600 4.350 0.000 0.000 0.266 99 E C -1.557 174.926 176.600 -0.194 0.000 0.920 99 E CA -1.151 55.162 56.400 -0.145 0.000 0.788 99 E CB 2.402 31.977 29.700 -0.209 0.000 1.279 99 E HN 0.608 nan 8.360 nan 0.000 0.438 100 H N 1.031 120.021 119.070 -0.133 0.000 2.727 100 H HA 0.324 4.881 4.556 0.000 0.000 0.330 100 H C -1.709 173.712 175.328 0.156 0.000 0.986 100 H CA -0.671 55.334 56.048 -0.070 0.000 1.251 100 H CB 0.537 30.291 29.762 -0.013 0.000 1.493 100 H HN 0.306 nan 8.280 nan 0.000 0.515 101 W N 4.583 125.597 121.300 -0.477 0.000 2.413 101 W HA 0.478 5.138 4.660 0.000 0.000 0.308 101 W C 0.242 176.318 176.519 -0.738 0.000 0.997 101 W CA -1.493 55.574 57.345 -0.465 0.000 1.447 101 W CB 0.923 30.334 29.460 -0.081 0.000 1.263 101 W HN 0.837 nan 8.180 nan 0.000 0.416 102 G N 2.122 110.486 108.800 -0.727 0.000 2.390 102 G HA2 0.589 4.549 3.960 0.000 0.000 0.270 102 G HA3 0.589 4.549 3.960 0.000 0.000 0.270 102 G C -1.464 172.962 174.900 -0.789 0.000 1.211 102 G CA -0.007 44.756 45.100 -0.561 0.000 0.842 102 G HN 0.186 nan 8.290 nan 0.000 0.519 103 F N 0.019 119.973 119.950 0.006 0.000 2.588 103 F HA 0.293 4.820 4.527 0.000 0.000 0.310 103 F C -0.143 175.685 175.800 0.047 0.000 1.082 103 F CA -1.069 56.941 58.000 0.018 0.000 0.929 103 F CB 2.083 41.095 39.000 0.021 0.000 1.254 103 F HN 0.274 nan 8.300 nan 0.000 0.455 104 D N 0.782 121.327 120.400 0.241 0.000 2.399 104 D HA 0.039 4.679 4.640 0.000 0.000 0.241 104 D C -0.467 175.966 176.300 0.220 0.000 1.133 104 D CA 0.182 54.322 54.000 0.234 0.000 0.890 104 D CB 0.672 41.675 40.800 0.338 0.000 1.201 104 D HN 0.371 nan 8.370 nan 0.000 0.432 105 D N 1.478 121.940 120.400 0.104 0.000 2.352 105 D HA 0.076 4.716 4.640 0.000 0.000 0.245 105 D C -1.560 174.596 176.300 -0.240 0.000 1.224 105 D CA -1.903 52.083 54.000 -0.022 0.000 0.879 105 D CB 1.148 41.931 40.800 -0.028 0.000 1.057 105 D HN 0.037 nan 8.370 nan 0.000 0.491 106 P HA -0.087 nan 4.420 nan 0.000 0.223 106 P C 0.859 177.659 177.300 -0.833 0.000 1.151 106 P CA 0.470 63.039 63.100 -0.885 0.000 0.787 106 P CB 0.225 31.177 31.700 -1.247 0.000 0.788 107 A N 0.087 122.680 122.820 -0.379 0.000 2.209 107 A HA -0.050 4.270 4.320 0.000 0.000 0.212 107 A C 2.190 179.700 177.584 -0.122 0.000 1.158 107 A CA 0.563 52.558 52.037 -0.070 0.000 0.742 107 A CB -1.022 18.009 19.000 0.051 0.000 0.790 107 A HN 0.099 nan 8.150 nan 0.000 0.472 108 R N -0.509 119.836 120.500 -0.258 0.000 2.546 108 R HA 0.413 4.753 4.340 0.000 0.000 0.320 108 R C 0.280 176.387 176.300 -0.321 0.000 1.021 108 R CA 0.333 56.307 56.100 -0.210 0.000 1.088 108 R CB -0.000 30.210 30.300 -0.149 0.000 1.278 108 R HN 0.359 nan 8.270 nan 0.000 0.557 109 A N 1.187 123.696 122.820 -0.519 0.000 2.477 109 A HA 0.165 4.485 4.320 0.000 0.000 0.246 109 A C -0.256 177.223 177.584 -0.173 0.000 1.078 109 A CA 0.057 51.744 52.037 -0.583 0.000 0.770 109 A CB 0.451 18.998 19.000 -0.755 0.000 1.011 109 A HN 0.268 nan 8.150 nan 0.000 0.494 110 Q N 0.312 120.072 119.800 -0.067 0.000 2.241 110 Q HA 0.704 5.044 4.340 0.000 0.000 0.262 110 Q C 0.443 176.476 176.000 0.056 0.000 1.014 110 Q CA 0.499 56.305 55.803 0.005 0.000 0.885 110 Q CB 1.902 30.648 28.738 0.012 0.000 1.311 110 Q HN 1.721 nan 8.270 nan 0.000 0.461 111 G N 0.175 109.008 108.800 0.055 0.000 2.352 111 G HA2 -0.154 3.807 3.960 0.000 0.000 0.324 111 G HA3 -0.154 3.807 3.960 0.000 0.000 0.324 111 G C -0.305 174.638 174.900 0.071 0.000 1.249 111 G CA -0.374 44.767 45.100 0.068 0.000 1.053 111 G HN 0.786 nan 8.290 nan 0.000 0.492 112 T N -1.367 113.234 114.554 0.078 0.000 2.726 112 T HA 0.492 4.842 4.350 0.000 0.000 0.294 112 T C 1.251 176.012 174.700 0.102 0.000 1.013 112 T CA 0.871 63.017 62.100 0.076 0.000 0.996 112 T CB 1.038 69.949 68.868 0.071 0.000 1.016 112 T HN 0.548 nan 8.240 nan 0.000 0.529 113 E N 0.523 120.776 120.200 0.090 0.000 2.153 113 E HA -0.124 4.226 4.350 0.000 0.000 0.194 113 E C 2.044 178.749 176.600 0.176 0.000 0.988 113 E CA 1.299 57.763 56.400 0.106 0.000 0.811 113 E CB -0.138 29.592 29.700 0.051 0.000 0.746 113 E HN 0.791 nan 8.360 nan 0.000 0.466 114 E N 0.602 120.900 120.200 0.164 0.000 2.107 114 E HA -0.113 4.237 4.350 0.000 0.000 0.191 114 E C 1.992 178.741 176.600 0.247 0.000 0.982 114 E CA 0.558 57.093 56.400 0.224 0.000 0.809 114 E CB -0.008 29.786 29.700 0.157 0.000 0.756 114 E HN 0.339 nan 8.360 nan 0.000 0.459 115 E N 1.170 121.484 120.200 0.190 0.000 2.072 115 E HA -0.153 4.197 4.350 0.000 0.000 0.191 115 E C 1.973 178.728 176.600 0.259 0.000 0.985 115 E CA 0.867 57.378 56.400 0.186 0.000 0.801 115 E CB 0.040 29.829 29.700 0.148 0.000 0.750 115 E HN 0.134 nan 8.360 nan 0.000 0.452 116 K N 0.426 120.989 120.400 0.271 0.000 2.057 116 K HA -0.144 4.176 4.320 0.000 0.000 0.206 116 K C 1.983 178.893 176.600 0.516 0.000 1.050 116 K CA 1.119 57.603 56.287 0.329 0.000 0.935 116 K CB -0.273 32.387 32.500 0.267 0.000 0.715 116 K HN 0.356 nan 8.250 nan 0.000 0.439 117 W N 1.624 123.075 121.300 0.253 0.000 2.358 117 W HA -0.202 4.458 4.660 0.000 0.000 0.303 117 W C 1.843 178.523 176.519 0.269 0.000 1.208 117 W CA 1.318 58.806 57.345 0.238 0.000 1.274 117 W CB -0.035 29.487 29.460 0.104 0.000 1.138 117 W HN 0.085 nan 8.180 nan 0.000 0.515 118 A N 0.207 123.082 122.820 0.093 0.000 1.972 118 A HA -0.224 4.096 4.320 0.000 0.000 0.219 118 A C 1.754 179.318 177.584 -0.034 0.000 1.169 118 A CA 1.455 53.441 52.037 -0.085 0.000 0.635 118 A CB -1.423 17.590 19.000 0.022 0.000 0.810 118 A HN 0.411 nan 8.150 nan 0.000 0.446 119 F N -0.697 119.237 119.950 -0.027 0.000 2.102 119 F HA -0.099 4.428 4.527 0.000 0.000 0.298 119 F C 1.898 177.618 175.800 -0.134 0.000 1.105 119 F CA 1.385 59.343 58.000 -0.069 0.000 1.239 119 F CB -0.462 38.502 39.000 -0.061 0.000 0.991 119 F HN 0.251 nan 8.300 nan 0.000 0.474 120 F N 0.624 120.666 119.950 0.154 0.000 2.134 120 F HA -0.247 4.280 4.527 0.000 0.000 0.299 120 F C 2.536 178.233 175.800 -0.173 0.000 1.097 120 F CA 1.826 59.835 58.000 0.015 0.000 1.264 120 F CB -0.789 38.209 39.000 -0.004 0.000 1.001 120 F HN 0.025 nan 8.300 nan 0.000 0.479 121 Q N -0.524 119.142 119.800 -0.223 0.000 2.079 121 Q HA -0.208 4.132 4.340 0.000 0.000 0.200 121 Q C 2.331 178.251 176.000 -0.134 0.000 0.974 121 Q CA 1.352 56.986 55.803 -0.281 0.000 0.840 121 Q CB -0.289 28.179 28.738 -0.450 0.000 0.898 121 Q HN 0.368 nan 8.270 nan 0.000 0.430 122 R N 0.432 120.846 120.500 -0.144 0.000 2.070 122 R HA -0.134 4.206 4.340 0.000 0.000 0.233 122 R C 2.158 178.395 176.300 -0.105 0.000 1.137 122 R CA 1.326 57.337 56.100 -0.149 0.000 0.945 122 R CB -0.163 29.985 30.300 -0.253 0.000 0.845 122 R HN 0.090 nan 8.270 nan 0.000 0.430 123 V N 1.593 121.459 119.914 -0.081 0.000 2.343 123 V HA -0.259 3.861 4.120 0.000 0.000 0.247 123 V C 2.635 178.694 176.094 -0.059 0.000 1.051 123 V CA 2.163 64.443 62.300 -0.033 0.000 1.036 123 V CB -0.752 31.083 31.823 0.020 0.000 0.654 123 V HN 0.438 nan 8.190 nan 0.000 0.451 124 R N 0.308 120.817 120.500 0.014 0.000 2.083 124 R HA -0.227 4.113 4.340 0.000 0.000 0.237 124 R C 1.992 178.368 176.300 0.127 0.000 1.137 124 R CA 2.398 58.582 56.100 0.140 0.000 0.951 124 R CB -0.473 29.927 30.300 0.166 0.000 0.851 124 R HN 0.484 nan 8.270 nan 0.000 0.434 125 D N 0.322 120.737 120.400 0.024 0.000 2.144 125 D HA -0.137 4.503 4.640 0.000 0.000 0.199 125 D C 1.800 177.998 176.300 -0.170 0.000 0.984 125 D CA 1.315 55.278 54.000 -0.062 0.000 0.834 125 D CB -0.154 40.617 40.800 -0.049 0.000 0.955 125 D HN 0.483 nan 8.370 nan 0.000 0.465 126 E N 0.109 120.241 120.200 -0.114 0.000 2.072 126 E HA -0.073 4.278 4.350 0.000 0.000 0.191 126 E C 2.314 178.834 176.600 -0.133 0.000 0.985 126 E CA 0.423 56.804 56.400 -0.033 0.000 0.801 126 E CB 0.026 29.825 29.700 0.166 0.000 0.750 126 E HN 0.305 nan 8.360 nan 0.000 0.452 127 I N 0.999 121.288 120.570 -0.469 0.000 2.252 127 I HA -0.168 4.002 4.170 0.000 0.000 0.245 127 I C 2.572 178.303 176.117 -0.643 0.000 1.102 127 I CA 1.134 62.001 61.300 -0.722 0.000 1.385 127 I CB -0.548 37.037 38.000 -0.692 0.000 1.064 127 I HN 0.159 nan 8.210 nan 0.000 0.414 128 G N 0.760 108.915 108.800 -1.074 0.000 2.418 128 G HA2 -0.349 3.611 3.960 0.000 0.000 0.217 128 G HA3 -0.349 3.611 3.960 0.000 0.000 0.217 128 G C 1.359 175.798 174.900 -0.769 0.000 1.158 128 G CA 1.326 45.349 45.100 -1.795 0.000 0.771 128 G HN 0.423 nan 8.290 nan 0.000 0.545 129 N N -0.034 118.360 118.700 -0.511 0.000 2.104 129 N HA -0.155 4.585 4.740 0.000 0.000 0.190 129 N C 2.228 177.560 175.510 -0.297 0.000 1.024 129 N CA 1.436 54.288 53.050 -0.330 0.000 0.853 129 N CB -0.146 38.208 38.487 -0.222 0.000 1.008 129 N HN 0.178 nan 8.380 nan 0.000 0.424 130 R N 0.139 120.482 120.500 -0.261 0.000 2.092 130 R HA 0.081 4.421 4.340 0.000 0.000 0.231 130 R C 1.772 177.859 176.300 -0.354 0.000 1.119 130 R CA 0.907 56.812 56.100 -0.325 0.000 0.970 130 R CB -0.612 29.547 30.300 -0.236 0.000 0.864 130 R HN 0.273 nan 8.270 nan 0.000 0.440 131 L N 0.725 121.828 121.223 -0.201 0.000 2.217 131 L HA -0.064 4.277 4.340 0.000 0.000 0.211 131 L C 2.122 178.982 176.870 -0.016 0.000 1.107 131 L CA 1.614 56.477 54.840 0.038 0.000 0.783 131 L CB -0.854 41.324 42.059 0.199 0.000 0.919 131 L HN 0.314 nan 8.230 nan 0.000 0.442 132 K N 0.204 120.421 120.400 -0.306 0.000 2.097 132 K HA -0.216 4.104 4.320 0.000 0.000 0.205 132 K C 1.982 178.378 176.600 -0.340 0.000 1.050 132 K CA 1.299 57.201 56.287 -0.642 0.000 0.938 132 K CB 0.112 32.152 32.500 -0.766 0.000 0.718 132 K HN 0.257 nan 8.250 nan 0.000 0.442 133 E N -0.196 119.852 120.200 -0.254 0.000 2.051 133 E HA -0.230 4.120 4.350 0.000 0.000 0.192 133 E C 1.866 178.401 176.600 -0.107 0.000 0.991 133 E CA 1.239 57.525 56.400 -0.189 0.000 0.799 133 E CB -0.223 29.348 29.700 -0.215 0.000 0.748 133 E HN 0.343 nan 8.360 nan 0.000 0.449 134 F N 1.241 121.066 119.950 -0.207 0.000 2.126 134 F HA -0.143 4.384 4.527 0.000 0.000 0.299 134 F C 2.100 177.881 175.800 -0.031 0.000 1.096 134 F CA 1.709 59.666 58.000 -0.071 0.000 1.255 134 F CB -0.591 38.441 39.000 0.054 0.000 0.997 134 F HN 0.103 nan 8.300 nan 0.000 0.479 135 A N -0.042 122.734 122.820 -0.073 0.000 1.902 135 A HA -0.189 4.132 4.320 0.000 0.000 0.217 135 A C 2.103 179.592 177.584 -0.158 0.000 1.181 135 A CA 1.873 53.834 52.037 -0.126 0.000 0.623 135 A CB -0.802 18.201 19.000 0.005 0.000 0.818 135 A HN 0.573 nan 8.150 nan 0.000 0.443 136 E N -1.126 118.977 120.200 -0.162 0.000 2.299 136 E HA -0.064 4.286 4.350 0.000 0.000 0.193 136 E C 1.803 178.332 176.600 -0.118 0.000 0.998 136 E CA 1.296 57.619 56.400 -0.129 0.000 0.851 136 E CB -0.002 29.616 29.700 -0.138 0.000 0.795 136 E HN 0.837 nan 8.360 nan 0.000 0.492 137 T N -4.473 109.993 114.554 -0.146 0.000 2.955 137 T HA 0.290 4.640 4.350 0.000 0.000 0.251 137 T C 1.520 176.135 174.700 -0.141 0.000 1.002 137 T CA 0.406 62.438 62.100 -0.113 0.000 0.970 137 T CB 0.956 69.775 68.868 -0.081 0.000 1.091 137 T HN 0.178 nan 8.240 nan 0.000 0.495 138 G N 0.776 109.395 108.800 -0.301 0.000 2.141 138 G HA2 0.185 4.145 3.960 0.000 0.000 0.242 138 G HA3 0.185 4.145 3.960 0.000 0.000 0.242 138 G C 0.116 174.875 174.900 -0.235 0.000 0.982 138 G CA 0.637 45.494 45.100 -0.404 0.000 0.662 138 G HN 1.098 nan 8.290 nan 0.000 0.527 139 K N 0.000 120.365 120.400 -0.058 0.000 2.780 139 K HA 0.000 4.320 4.320 0.000 0.000 0.191 139 K CA 0.000 56.445 56.287 0.263 0.000 0.838 139 K CB 0.000 32.582 32.500 0.136 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543