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 1di4_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNXXDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.595 176.600 -0.009 0.000 0.988 1 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 1 K CB 0.000 32.379 32.500 -0.202 0.000 1.064 2 V N 5.321 125.224 119.914 -0.020 0.000 2.304 2 V HA 0.362 4.530 4.120 0.080 0.000 0.269 2 V C -0.076 176.067 176.094 0.082 0.000 1.036 2 V CA -0.557 61.790 62.300 0.079 0.000 0.840 2 V CB -0.136 31.720 31.823 0.055 0.000 1.036 2 V HN 0.553 nan 8.190 nan 0.000 0.466 3 F N 2.446 122.401 119.950 0.008 0.000 2.496 3 F HA 0.220 4.795 4.527 0.079 0.000 0.344 3 F C 1.255 177.022 175.800 -0.055 0.000 1.155 3 F CA 0.278 58.243 58.000 -0.057 0.000 1.302 3 F CB 0.606 39.517 39.000 -0.148 0.000 1.159 3 F HN 0.394 nan 8.300 nan 0.000 0.595 4 E N 1.169 121.438 120.200 0.116 0.000 2.312 4 E HA 0.152 4.550 4.350 0.080 0.000 0.259 4 E C 1.100 177.653 176.600 -0.078 0.000 1.122 4 E CA -0.419 56.011 56.400 0.049 0.000 0.922 4 E CB 0.813 30.529 29.700 0.025 0.000 1.109 4 E HN 0.545 nan 8.360 nan 0.000 0.442 5 R N 0.806 121.248 120.500 -0.097 0.000 2.088 5 R HA -0.152 4.236 4.340 0.080 0.000 0.232 5 R C 2.002 178.213 176.300 -0.149 0.000 1.136 5 R CA 2.257 58.225 56.100 -0.220 0.000 0.926 5 R CB -0.552 29.757 30.300 0.014 0.000 0.837 5 R HN 0.551 nan 8.270 nan 0.000 0.429 6 c N 0.813 119.384 118.600 -0.048 0.000 2.422 6 c HA -0.038 4.581 4.570 0.080 0.000 0.279 6 c C 2.553 176.632 174.090 -0.017 0.000 1.305 6 c CA 0.713 57.028 56.329 -0.024 0.000 1.757 6 c CB -0.851 41.658 42.510 -0.001 0.000 1.962 6 c HN 0.658 nan 8.230 nan 0.000 0.499 7 E N 0.722 120.925 120.200 0.005 0.000 2.017 7 E HA -0.245 4.154 4.350 0.080 0.000 0.193 7 E C 2.088 178.739 176.600 0.086 0.000 0.997 7 E CA 1.288 57.729 56.400 0.067 0.000 0.804 7 E CB -0.271 29.492 29.700 0.104 0.000 0.757 7 E HN 0.460 nan 8.360 nan 0.000 0.448 8 L N 1.182 122.416 121.223 0.019 0.000 2.043 8 L HA -0.163 4.225 4.340 0.080 0.000 0.212 8 L C 2.315 179.043 176.870 -0.237 0.000 1.075 8 L CA 2.359 57.006 54.840 -0.322 0.000 0.752 8 L CB -0.901 40.762 42.059 -0.660 0.000 0.891 8 L HN 0.217 nan 8.230 nan 0.000 0.432 9 A N -0.519 122.210 122.820 -0.151 0.000 1.908 9 A HA -0.250 4.118 4.320 0.080 0.000 0.218 9 A C 2.452 180.012 177.584 -0.040 0.000 1.181 9 A CA 1.991 53.987 52.037 -0.069 0.000 0.627 9 A CB -0.569 18.420 19.000 -0.018 0.000 0.818 9 A HN 0.532 nan 8.150 nan 0.000 0.445 10 R N -1.165 119.319 120.500 -0.026 0.000 2.092 10 R HA -0.065 4.324 4.340 0.080 0.000 0.231 10 R C 2.225 178.514 176.300 -0.018 0.000 1.119 10 R CA 1.704 57.799 56.100 -0.009 0.000 0.970 10 R CB -0.544 29.760 30.300 0.006 0.000 0.864 10 R HN 0.558 nan 8.270 nan 0.000 0.440 11 T N 1.498 116.037 114.554 -0.026 0.000 2.777 11 T HA -0.043 4.355 4.350 0.080 0.000 0.266 11 T C 1.867 176.516 174.700 -0.084 0.000 1.040 11 T CA 0.920 62.999 62.100 -0.034 0.000 1.141 11 T CB -0.079 68.784 68.868 -0.008 0.000 0.868 11 T HN 0.121 nan 8.240 nan 0.000 0.444 12 L N 0.602 121.753 121.223 -0.121 0.000 2.056 12 L HA -0.037 4.352 4.340 0.080 0.000 0.207 12 L C 2.850 179.658 176.870 -0.103 0.000 1.078 12 L CA 1.014 55.769 54.840 -0.141 0.000 0.749 12 L CB -0.550 41.428 42.059 -0.135 0.000 0.901 12 L HN 0.086 nan 8.230 nan 0.000 0.433 13 K N 1.005 121.375 120.400 -0.050 0.000 2.032 13 K HA -0.224 4.145 4.320 0.080 0.000 0.209 13 K C 2.250 178.832 176.600 -0.030 0.000 1.048 13 K CA 1.607 57.883 56.287 -0.019 0.000 0.927 13 K CB -0.175 32.326 32.500 0.002 0.000 0.712 13 K HN 0.173 nan 8.250 nan 0.000 0.441 14 R N 0.473 120.952 120.500 -0.034 0.000 2.120 14 R HA -0.023 4.366 4.340 0.080 0.000 0.234 14 R C 1.916 178.186 176.300 -0.050 0.000 1.123 14 R CA 0.919 57.000 56.100 -0.031 0.000 0.975 14 R CB -0.091 30.195 30.300 -0.023 0.000 0.866 14 R HN 0.156 nan 8.270 nan 0.000 0.446 15 L N 0.074 121.249 121.223 -0.080 0.000 2.627 15 L HA 0.209 4.597 4.340 0.080 0.000 0.232 15 L C 0.918 177.703 176.870 -0.142 0.000 1.150 15 L CA 0.429 55.202 54.840 -0.111 0.000 0.917 15 L CB 0.275 42.253 42.059 -0.135 0.000 1.104 15 L HN 0.550 nan 8.230 nan 0.000 0.445 16 G N -0.570 108.171 108.800 -0.099 0.000 2.143 16 G HA2 -0.304 3.704 3.960 0.080 0.000 0.248 16 G HA3 -0.304 3.704 3.960 0.080 0.000 0.248 16 G C 0.887 175.735 174.900 -0.086 0.000 0.991 16 G CA 0.279 45.336 45.100 -0.073 0.000 0.689 16 G HN 0.163 nan 8.290 nan 0.000 0.522 17 M N 0.282 119.784 119.600 -0.163 0.000 2.349 17 M HA 0.107 4.636 4.480 0.080 0.000 0.266 17 M C 0.991 177.380 176.300 0.148 0.000 1.076 17 M CA 0.420 55.576 55.300 -0.239 0.000 1.126 17 M CB -0.726 31.494 32.600 -0.632 0.000 1.392 17 M HN 0.277 nan 8.290 nan 0.000 0.440 18 D N 0.983 121.465 120.400 0.138 0.000 2.363 18 D HA 0.269 4.958 4.640 0.080 0.000 0.263 18 D C 1.167 177.585 176.300 0.198 0.000 1.258 18 D CA 1.269 55.386 54.000 0.195 0.000 0.907 18 D CB 0.104 40.972 40.800 0.114 0.000 1.107 18 D HN 0.571 nan 8.370 nan 0.000 0.495 19 G N 3.697 112.629 108.800 0.219 0.000 2.148 19 G HA2 -0.340 3.669 3.960 0.080 0.000 0.254 19 G HA3 -0.340 3.669 3.960 0.080 0.000 0.254 19 G C 0.257 175.252 174.900 0.158 0.000 0.981 19 G CA 0.263 45.446 45.100 0.138 0.000 0.670 19 G HN 0.608 nan 8.290 nan 0.000 0.528 20 Y N 2.270 122.681 120.300 0.185 0.000 2.677 20 Y HA 0.381 4.978 4.550 0.080 0.000 0.335 20 Y C 1.485 177.462 175.900 0.129 0.000 1.162 20 Y CA 0.155 58.351 58.100 0.161 0.000 1.483 20 Y CB 0.327 38.903 38.460 0.194 0.000 1.209 20 Y HN 0.334 nan 8.280 nan 0.000 0.528 21 R N 4.074 124.243 120.500 -0.552 0.000 3.641 21 R HA -0.208 4.180 4.340 0.080 0.000 0.286 21 R C 1.001 177.177 176.300 -0.207 0.000 1.153 21 R CA 0.984 56.835 56.100 -0.416 0.000 0.775 21 R CB -2.166 27.860 30.300 -0.456 0.000 1.215 21 R HN 1.455 nan 8.270 nan 0.000 0.474 22 G N -0.417 108.303 108.800 -0.133 0.000 2.148 22 G HA2 -0.321 3.687 3.960 0.080 0.000 0.254 22 G HA3 -0.321 3.687 3.960 0.080 0.000 0.254 22 G C 0.234 175.062 174.900 -0.119 0.000 0.981 22 G CA 0.336 45.378 45.100 -0.097 0.000 0.670 22 G HN 0.409 nan 8.290 nan 0.000 0.528 23 I N 2.528 123.019 120.570 -0.131 0.000 2.304 23 I HA 0.385 4.604 4.170 0.080 0.000 0.291 23 I C 1.191 177.232 176.117 -0.127 0.000 1.018 23 I CA -0.258 60.855 61.300 -0.312 0.000 1.260 23 I CB 1.396 38.947 38.000 -0.749 0.000 1.390 23 I HN 0.319 nan 8.210 nan 0.000 0.475 24 S N 5.467 121.108 115.700 -0.098 0.000 2.589 24 S HA 0.108 4.626 4.470 0.080 0.000 0.265 24 S C 0.975 175.655 174.600 0.133 0.000 1.342 24 S CA -0.634 57.593 58.200 0.046 0.000 1.005 24 S CB 1.196 64.427 63.200 0.051 0.000 0.909 24 S HN 0.587 nan 8.310 nan 0.000 0.555 25 L N 2.103 123.459 121.223 0.222 0.000 2.042 25 L HA 0.020 4.408 4.340 0.080 0.000 0.210 25 L C 2.725 179.734 176.870 0.232 0.000 1.076 25 L CA 2.397 57.407 54.840 0.284 0.000 0.749 25 L CB -1.713 40.454 42.059 0.180 0.000 0.893 25 L HN 0.975 nan 8.230 nan 0.000 0.432 26 A N -0.621 122.307 122.820 0.181 0.000 1.917 26 A HA -0.258 4.110 4.320 0.080 0.000 0.219 26 A C 2.141 179.814 177.584 0.149 0.000 1.182 26 A CA 2.062 54.223 52.037 0.207 0.000 0.633 26 A CB -0.756 18.372 19.000 0.214 0.000 0.819 26 A HN 0.617 nan 8.150 nan 0.000 0.448 27 N N -1.207 117.552 118.700 0.099 0.000 2.142 27 N HA -0.160 4.629 4.740 0.080 0.000 0.186 27 N C 1.634 177.131 175.510 -0.022 0.000 1.023 27 N CA 1.361 54.457 53.050 0.076 0.000 0.852 27 N CB -0.452 38.038 38.487 0.005 0.000 0.998 27 N HN 0.771 nan 8.380 nan 0.000 0.424 28 W N 1.279 122.560 121.300 -0.031 0.000 2.335 28 W HA -0.060 4.646 4.660 0.077 0.000 0.311 28 W C 2.441 178.962 176.519 0.003 0.000 1.213 28 W CA 0.286 57.577 57.345 -0.091 0.000 1.274 28 W CB -0.185 29.220 29.460 -0.093 0.000 1.148 28 W HN 0.008 nan 8.180 nan 0.000 0.498 29 M N -0.654 119.097 119.600 0.251 0.000 2.065 29 M HA -0.235 4.294 4.480 0.080 0.000 0.259 29 M C 2.257 178.505 176.300 -0.086 0.000 1.069 29 M CA 1.442 56.835 55.300 0.155 0.000 1.110 29 M CB -2.044 30.661 32.600 0.175 0.000 1.328 29 M HN 0.223 nan 8.290 nan 0.000 0.405 30 c N 0.564 118.918 118.600 -0.410 0.000 2.413 30 c HA -0.178 4.440 4.570 0.080 0.000 0.276 30 c C 2.847 176.924 174.090 -0.021 0.000 1.248 30 c CA 1.040 56.987 56.329 -0.637 0.000 1.742 30 c CB -1.308 40.959 42.510 -0.404 0.000 2.017 30 c HN 0.545 nan 8.230 nan 0.000 0.481 31 L N 1.958 123.248 121.223 0.113 0.000 2.017 31 L HA 0.038 4.426 4.340 0.080 0.000 0.208 31 L C 2.639 179.565 176.870 0.094 0.000 1.073 31 L CA 2.666 57.586 54.840 0.134 0.000 0.745 31 L CB -0.983 41.057 42.059 -0.032 0.000 0.894 31 L HN 0.351 nan 8.230 nan 0.000 0.432 32 A N -0.328 122.586 122.820 0.158 0.000 1.902 32 A HA -0.250 4.118 4.320 0.080 0.000 0.217 32 A C 2.308 179.843 177.584 -0.082 0.000 1.181 32 A CA 1.956 54.073 52.037 0.133 0.000 0.623 32 A CB -0.647 18.496 19.000 0.238 0.000 0.818 32 A HN 0.529 nan 8.150 nan 0.000 0.443 33 K N -0.743 119.507 120.400 -0.250 0.000 2.009 33 K HA -0.190 4.179 4.320 0.080 0.000 0.210 33 K C 1.634 177.866 176.600 -0.613 0.000 1.049 33 K CA 2.067 57.907 56.287 -0.746 0.000 0.929 33 K CB -0.758 31.330 32.500 -0.687 0.000 0.714 33 K HN 0.590 nan 8.250 nan 0.000 0.440 34 W N 1.350 122.568 121.300 -0.137 0.000 2.388 34 W HA -0.019 4.686 4.660 0.074 0.000 0.294 34 W C 2.186 178.675 176.519 -0.051 0.000 1.212 34 W CA 0.806 58.108 57.345 -0.072 0.000 1.271 34 W CB 0.084 29.520 29.460 -0.041 0.000 1.126 34 W HN 0.164 nan 8.180 nan 0.000 0.535 35 E N -0.539 119.725 120.200 0.107 0.000 2.112 35 E HA -0.103 4.295 4.350 0.080 0.000 0.190 35 E C 1.897 178.506 176.600 0.016 0.000 0.979 35 E CA 1.780 58.224 56.400 0.074 0.000 0.814 35 E CB -0.352 29.360 29.700 0.020 0.000 0.762 35 E HN 0.353 nan 8.360 nan 0.000 0.460 36 S N -2.399 113.265 115.700 -0.059 0.000 2.817 36 S HA 0.314 4.832 4.470 0.080 0.000 0.262 36 S C 1.299 175.827 174.600 -0.121 0.000 1.051 36 S CA 0.437 58.598 58.200 -0.066 0.000 1.185 36 S CB 0.952 64.121 63.200 -0.052 0.000 1.152 36 S HN 0.234 nan 8.310 nan 0.000 0.653 37 G N 1.437 110.076 108.800 -0.269 0.000 2.198 37 G HA2 -0.342 3.666 3.960 0.080 0.000 0.260 37 G HA3 -0.342 3.666 3.960 0.080 0.000 0.260 37 G C 0.343 175.089 174.900 -0.256 0.000 1.025 37 G CA 0.239 45.109 45.100 -0.384 0.000 0.769 37 G HN 1.023 nan 8.290 nan 0.000 0.507 38 Y N -3.015 117.241 120.300 -0.072 0.000 4.841 38 Y HA -0.254 4.345 4.550 0.082 0.000 0.242 38 Y C 1.107 177.030 175.900 0.038 0.000 1.002 38 Y CA 0.404 58.476 58.100 -0.047 0.000 2.011 38 Y CB -1.630 36.839 38.460 0.016 0.000 1.554 38 Y HN 0.550 nan 8.280 nan 0.000 0.618 39 N N 1.701 120.473 118.700 0.119 0.000 2.414 39 N HA 0.114 4.903 4.740 0.080 0.000 0.256 39 N C 1.015 176.563 175.510 0.064 0.000 1.029 39 N CA 0.694 53.802 53.050 0.097 0.000 0.948 39 N CB 1.352 39.867 38.487 0.046 0.000 1.102 39 N HN 0.279 nan 8.380 nan 0.000 0.496 40 T N 1.395 116.007 114.554 0.097 0.000 2.929 40 T HA -0.046 4.352 4.350 0.080 0.000 0.271 40 T C 1.314 176.043 174.700 0.048 0.000 1.085 40 T CA 0.979 63.114 62.100 0.058 0.000 1.125 40 T CB 0.022 68.948 68.868 0.096 0.000 0.874 40 T HN 0.488 nan 8.240 nan 0.000 0.494 41 R N 1.293 121.824 120.500 0.051 0.000 2.310 41 R HA 0.463 4.851 4.340 0.080 0.000 0.202 41 R C 1.007 177.338 176.300 0.052 0.000 0.933 41 R CA 0.113 56.247 56.100 0.057 0.000 1.054 41 R CB -0.144 30.186 30.300 0.049 0.000 0.985 41 R HN 0.459 nan 8.270 nan 0.000 0.489 42 A N 2.020 124.860 122.820 0.035 0.000 2.566 42 A HA 0.083 4.452 4.320 0.080 0.000 0.245 42 A C 0.285 177.860 177.584 -0.016 0.000 1.056 42 A CA 0.555 52.601 52.037 0.014 0.000 0.757 42 A CB -0.002 19.001 19.000 0.005 0.000 0.979 42 A HN 0.279 nan 8.150 nan 0.000 0.508 43 T N 0.512 115.028 114.554 -0.063 0.000 2.971 43 T HA 0.563 4.961 4.350 0.080 0.000 0.304 43 T C -0.858 173.695 174.700 -0.245 0.000 1.038 43 T CA -0.857 61.094 62.100 -0.247 0.000 1.007 43 T CB 1.378 70.046 68.868 -0.333 0.000 1.055 43 T HN 0.635 nan 8.240 nan 0.000 0.451 44 N N 1.252 119.745 118.700 -0.345 0.000 2.354 44 N HA 0.463 5.251 4.740 0.080 0.000 0.287 44 N C -1.856 173.465 175.510 -0.316 0.000 1.016 44 N CA -0.726 52.218 53.050 -0.177 0.000 0.871 44 N CB 0.957 39.414 38.487 -0.051 0.000 1.299 44 N HN 0.662 nan 8.380 nan 0.000 0.482 45 Y N 2.178 122.447 120.300 -0.052 0.000 2.341 45 Y HA 0.429 4.988 4.550 0.013 0.000 0.340 45 Y C 0.409 176.302 175.900 -0.011 0.000 0.997 45 Y CA -0.727 57.347 58.100 -0.043 0.000 1.149 45 Y CB 0.825 39.268 38.460 -0.028 0.000 1.171 45 Y HN 0.444 nan 8.280 nan 0.000 0.494 50 R N 0.884 121.403 120.500 0.033 0.000 2.600 50 R HA 0.276 4.664 4.340 0.080 0.000 0.392 50 R C -0.165 176.135 176.300 0.001 0.000 1.032 50 R CA 0.128 56.237 56.100 0.015 0.000 1.139 50 R CB 1.425 31.724 30.300 -0.000 0.000 1.400 50 R HN 0.128 nan 8.270 nan 0.000 0.566 51 S N -1.393 114.316 115.700 0.015 0.000 2.587 51 S HA 0.491 5.010 4.470 0.080 0.000 0.269 51 S C -0.791 173.803 174.600 -0.009 0.000 1.154 51 S CA -0.725 57.476 58.200 0.003 0.000 0.824 51 S CB 2.507 65.693 63.200 -0.024 0.000 1.118 51 S HN -0.111 nan 8.310 nan 0.000 0.462 52 T N 1.726 116.254 114.554 -0.044 0.000 2.893 52 T HA 0.601 5.000 4.350 0.080 0.000 0.293 52 T C -1.848 172.666 174.700 -0.310 0.000 1.027 52 T CA -0.719 61.204 62.100 -0.295 0.000 0.988 52 T CB 1.447 70.019 68.868 -0.494 0.000 1.043 52 T HN 0.644 nan 8.240 nan 0.000 0.461 53 D N 1.634 121.807 120.400 -0.377 0.000 2.168 53 D HA 0.400 5.088 4.640 0.080 0.000 0.246 53 D C -0.936 175.166 176.300 -0.331 0.000 1.050 53 D CA -0.112 53.803 54.000 -0.141 0.000 0.857 53 D CB 1.459 42.277 40.800 0.030 0.000 1.169 53 D HN 0.427 nan 8.370 nan 0.000 0.453 54 Y N 0.195 120.539 120.300 0.074 0.000 2.446 54 Y HA 0.481 5.093 4.550 0.103 0.000 0.345 54 Y C 1.192 177.125 175.900 0.056 0.000 0.984 54 Y CA -0.273 57.852 58.100 0.041 0.000 1.058 54 Y CB 2.126 40.613 38.460 0.044 0.000 1.220 54 Y HN 0.662 nan 8.280 nan 0.000 0.455 55 G N 1.994 110.899 108.800 0.174 0.000 2.645 55 G HA2 -0.327 3.681 3.960 0.080 0.000 0.239 55 G HA3 -0.327 3.681 3.960 0.080 0.000 0.239 55 G C 0.699 175.591 174.900 -0.013 0.000 1.331 55 G CA 0.137 45.281 45.100 0.074 0.000 0.890 55 G HN 0.848 nan 8.290 nan 0.000 0.572 56 I N -0.367 120.112 120.570 -0.151 0.000 2.614 56 I HA 0.109 4.327 4.170 0.080 0.000 0.258 56 I C 1.871 177.759 176.117 -0.381 0.000 1.189 56 I CA 1.520 62.625 61.300 -0.325 0.000 1.462 56 I CB -0.139 37.540 38.000 -0.534 0.000 1.092 56 I HN 0.398 nan 8.210 nan 0.000 0.442 57 F N -0.251 119.666 119.950 -0.057 0.000 2.682 57 F HA 0.224 4.797 4.527 0.076 0.000 0.308 57 F C 0.361 176.123 175.800 -0.063 0.000 1.093 57 F CA -0.581 57.312 58.000 -0.180 0.000 1.244 57 F CB 0.463 39.334 39.000 -0.216 0.000 1.052 57 F HN -0.098 nan 8.300 nan 0.000 0.573 58 Q N 1.921 121.849 119.800 0.214 0.000 2.453 58 Q HA -0.177 4.211 4.340 0.080 0.000 0.350 58 Q C -0.577 175.711 176.000 0.480 0.000 1.447 58 Q CA 0.560 56.528 55.803 0.276 0.000 0.968 58 Q CB -1.503 27.370 28.738 0.225 0.000 1.175 58 Q HN 0.298 nan 8.270 nan 0.000 0.354 59 I N 1.021 121.857 120.570 0.444 0.000 2.474 59 I HA 0.159 4.377 4.170 0.080 0.000 0.287 59 I C 1.277 177.673 176.117 0.465 0.000 1.048 59 I CA -0.075 61.506 61.300 0.468 0.000 1.383 59 I CB 0.852 39.074 38.000 0.370 0.000 1.412 59 I HN 0.270 nan 8.210 nan 0.000 0.531 60 N N 3.243 122.261 118.700 0.530 0.000 2.529 60 N HA 0.020 4.809 4.740 0.080 0.000 0.278 60 N C 0.946 176.699 175.510 0.404 0.000 1.146 60 N CA -0.054 53.272 53.050 0.460 0.000 0.980 60 N CB 1.304 40.103 38.487 0.520 0.000 1.124 60 N HN 0.651 nan 8.380 nan 0.000 0.458 61 S N 2.998 118.853 115.700 0.259 0.000 2.561 61 S HA -0.033 4.486 4.470 0.080 0.000 0.225 61 S C 1.678 176.241 174.600 -0.060 0.000 0.977 61 S CA 0.162 58.462 58.200 0.167 0.000 0.926 61 S CB 0.075 63.420 63.200 0.242 0.000 0.769 61 S HN 0.685 nan 8.310 nan 0.000 0.533 62 R N 0.229 120.557 120.500 -0.285 0.000 2.062 62 R HA -0.008 4.380 4.340 0.080 0.000 0.226 62 R C 1.374 177.218 176.300 -0.760 0.000 1.125 62 R CA 1.684 57.392 56.100 -0.653 0.000 0.966 62 R CB -0.171 29.485 30.300 -1.074 0.000 0.861 62 R HN 0.636 nan 8.270 nan 0.000 0.433 63 Y N -3.201 116.910 120.300 -0.315 0.000 2.535 63 Y HA 0.246 4.843 4.550 0.079 0.000 0.264 63 Y C 1.449 176.949 175.900 -0.666 0.000 1.087 63 Y CA -0.808 56.909 58.100 -0.639 0.000 1.285 63 Y CB -0.587 37.229 38.460 -1.073 0.000 1.200 63 Y HN 0.030 nan 8.280 nan 0.000 0.514 64 W N 0.870 122.275 121.300 0.176 0.000 2.633 64 W HA 0.211 4.914 4.660 0.071 0.000 0.295 64 W C 0.762 177.303 176.519 0.036 0.000 1.133 64 W CA 0.492 57.903 57.345 0.110 0.000 1.490 64 W CB -0.429 29.127 29.460 0.161 0.000 1.127 64 W HN 0.017 nan 8.180 nan 0.000 0.538 65 c N 0.126 118.874 118.600 0.247 0.000 2.630 65 c HA 0.653 5.271 4.570 0.080 0.000 0.346 65 c C -0.260 173.838 174.090 0.013 0.000 1.245 65 c CA -1.249 55.139 56.329 0.099 0.000 1.804 65 c CB 0.828 43.375 42.510 0.061 0.000 2.279 65 c HN 0.256 nan 8.230 nan 0.000 0.498 66 N N 0.906 119.590 118.700 -0.028 0.000 2.424 66 N HA 0.384 5.173 4.740 0.080 0.000 0.271 66 N C -0.108 175.365 175.510 -0.061 0.000 0.985 66 N CA -0.179 52.849 53.050 -0.037 0.000 0.921 66 N CB 1.072 39.541 38.487 -0.030 0.000 1.149 66 N HN 0.875 nan 8.380 nan 0.000 0.492 67 D N 2.105 122.483 120.400 -0.036 0.000 2.469 67 D HA 0.183 4.871 4.640 0.080 0.000 0.215 67 D C 1.074 177.381 176.300 0.011 0.000 1.154 67 D CA 0.191 54.171 54.000 -0.033 0.000 0.832 67 D CB -0.462 40.352 40.800 0.024 0.000 1.008 67 D HN 0.695 nan 8.370 nan 0.000 0.506 68 G N 2.033 110.835 108.800 0.003 0.000 2.205 68 G HA2 -0.408 3.600 3.960 0.080 0.000 0.269 68 G HA3 -0.408 3.600 3.960 0.080 0.000 0.269 68 G C 0.801 175.714 174.900 0.021 0.000 0.977 68 G CA 1.054 46.159 45.100 0.009 0.000 0.652 68 G HN 0.651 nan 8.290 nan 0.000 0.539 69 K N -0.928 119.494 120.400 0.037 0.000 2.501 69 K HA 0.398 4.766 4.320 0.080 0.000 0.204 69 K C -0.040 176.582 176.600 0.037 0.000 1.067 69 K CA 0.087 56.400 56.287 0.044 0.000 1.060 69 K CB 0.626 33.170 32.500 0.073 0.000 0.873 69 K HN 0.147 nan 8.250 nan 0.000 0.540 70 T N 3.342 117.906 114.554 0.018 0.000 2.771 70 T HA 0.359 4.757 4.350 0.080 0.000 0.281 70 T C -2.687 171.992 174.700 -0.034 0.000 0.982 70 T CA -1.611 60.485 62.100 -0.007 0.000 0.978 70 T CB 1.623 70.479 68.868 -0.020 0.000 0.930 70 T HN 0.001 nan 8.240 nan 0.000 0.447 71 P HA 0.326 nan 4.420 nan 0.000 0.271 71 P C 0.994 178.250 177.300 -0.073 0.000 1.220 71 P CA 0.483 63.557 63.100 -0.043 0.000 0.768 71 P CB 0.389 32.070 31.700 -0.032 0.000 0.848 72 G N 2.384 111.143 108.800 -0.068 0.000 2.148 72 G HA2 -0.190 3.819 3.960 0.080 0.000 0.254 72 G HA3 -0.190 3.819 3.960 0.080 0.000 0.254 72 G C 0.473 175.301 174.900 -0.121 0.000 0.981 72 G CA -0.103 44.945 45.100 -0.086 0.000 0.670 72 G HN 0.859 nan 8.290 nan 0.000 0.528 73 A N -0.457 122.292 122.820 -0.117 0.000 2.566 73 A HA 0.528 4.896 4.320 0.080 0.000 0.245 73 A C 0.774 178.281 177.584 -0.128 0.000 1.056 73 A CA 0.912 52.866 52.037 -0.139 0.000 0.757 73 A CB 0.518 19.460 19.000 -0.097 0.000 0.979 73 A HN 1.238 nan 8.150 nan 0.000 0.508 74 V N 2.430 122.243 119.914 -0.168 0.000 2.850 74 V HA 0.424 4.592 4.120 0.080 0.000 0.315 74 V C 0.295 176.288 176.094 -0.169 0.000 1.064 74 V CA -0.523 61.681 62.300 -0.160 0.000 0.979 74 V CB 1.908 33.616 31.823 -0.191 0.000 1.039 74 V HN 0.981 nan 8.190 nan 0.000 0.452 75 N N 1.539 120.124 118.700 -0.191 0.000 2.791 75 N HA 0.409 5.197 4.740 0.080 0.000 0.265 75 N C 0.508 175.817 175.510 -0.334 0.000 1.580 75 N CA 0.214 53.151 53.050 -0.188 0.000 0.809 75 N CB 1.147 39.546 38.487 -0.147 0.000 1.178 75 N HN 0.686 nan 8.380 nan 0.000 0.499 76 A N 0.280 122.988 122.820 -0.187 0.000 2.019 76 A HA -0.079 4.289 4.320 0.080 0.000 0.219 76 A C 1.870 179.481 177.584 0.046 0.000 1.164 76 A CA 1.091 53.068 52.037 -0.101 0.000 0.644 76 A CB -0.523 18.462 19.000 -0.026 0.000 0.805 76 A HN 0.661 nan 8.150 nan 0.000 0.449 77 c N -2.067 116.619 118.600 0.143 0.000 2.594 77 c HA 0.221 4.839 4.570 0.080 0.000 0.265 77 c C 0.669 174.863 174.090 0.173 0.000 1.351 77 c CA 0.138 56.585 56.329 0.196 0.000 1.744 77 c CB -1.749 40.893 42.510 0.221 0.000 1.890 77 c HN 0.792 nan 8.230 nan 0.000 0.551 78 H N -0.644 118.483 119.070 0.096 0.000 2.672 78 H HA -0.140 4.466 4.556 0.083 0.000 0.325 78 H C -0.408 174.946 175.328 0.043 0.000 1.158 78 H CA 0.556 56.637 56.048 0.055 0.000 1.134 78 H CB -1.275 28.515 29.762 0.047 0.000 1.553 78 H HN 0.440 nan 8.280 nan 0.000 0.419 79 L N 0.447 121.726 121.223 0.095 0.000 2.466 79 L HA 0.403 4.791 4.340 0.080 0.000 0.258 79 L C -0.055 176.823 176.870 0.014 0.000 0.973 79 L CA -0.746 54.130 54.840 0.060 0.000 0.826 79 L CB 2.022 44.118 42.059 0.062 0.000 1.372 79 L HN 0.318 nan 8.230 nan 0.000 0.409 80 S N -0.538 115.155 115.700 -0.012 0.000 2.580 80 S HA 0.115 4.633 4.470 0.080 0.000 0.274 80 S C 0.968 175.497 174.600 -0.118 0.000 1.329 80 S CA -0.840 57.327 58.200 -0.056 0.000 1.036 80 S CB 1.307 64.478 63.200 -0.048 0.000 0.919 80 S HN 0.715 nan 8.310 nan 0.000 0.515 81 c N 1.881 120.336 118.600 -0.242 0.000 2.419 81 c HA -0.073 4.545 4.570 0.080 0.000 0.281 81 c C 3.066 176.896 174.090 -0.433 0.000 1.336 81 c CA 0.997 57.030 56.329 -0.493 0.000 1.770 81 c CB -1.948 39.891 42.510 -1.117 0.000 1.929 81 c HN 1.057 nan 8.230 nan 0.000 0.509 82 S N 1.639 117.181 115.700 -0.263 0.000 2.442 82 S HA -0.066 4.452 4.470 0.080 0.000 0.236 82 S C 1.835 176.397 174.600 -0.062 0.000 1.007 82 S CA 1.198 59.324 58.200 -0.124 0.000 0.965 82 S CB -0.421 62.739 63.200 -0.066 0.000 0.773 82 S HN 0.651 nan 8.310 nan 0.000 0.504 83 A N 1.349 124.133 122.820 -0.061 0.000 2.119 83 A HA 0.327 4.695 4.320 0.080 0.000 0.217 83 A C 1.927 179.505 177.584 -0.010 0.000 1.153 83 A CA 0.610 52.633 52.037 -0.023 0.000 0.692 83 A CB -0.586 18.406 19.000 -0.013 0.000 0.799 83 A HN 0.576 nan 8.150 nan 0.000 0.458 84 L N -0.851 120.360 121.223 -0.020 0.000 2.611 84 L HA 0.217 4.605 4.340 0.080 0.000 0.229 84 L C 0.819 177.720 176.870 0.051 0.000 1.137 84 L CA 0.056 54.912 54.840 0.026 0.000 0.901 84 L CB 0.045 42.144 42.059 0.066 0.000 1.098 84 L HN 0.296 nan 8.230 nan 0.000 0.456 85 L N -0.567 120.680 121.223 0.040 0.000 3.014 85 L HA 0.246 4.634 4.340 0.080 0.000 0.263 85 L C 0.246 177.140 176.870 0.039 0.000 1.207 85 L CA -0.079 54.798 54.840 0.062 0.000 1.017 85 L CB 0.230 42.343 42.059 0.089 0.000 1.360 85 L HN 0.289 nan 8.230 nan 0.000 0.560 86 Q N 0.127 119.943 119.800 0.026 0.000 2.293 86 Q HA 0.065 4.453 4.340 0.080 0.000 0.251 86 Q C 0.085 176.101 176.000 0.027 0.000 0.930 86 Q CA -0.475 55.340 55.803 0.019 0.000 0.893 86 Q CB 1.597 30.343 28.738 0.013 0.000 1.215 86 Q HN 0.030 nan 8.270 nan 0.000 0.425 87 D N 0.624 121.030 120.400 0.010 0.000 2.218 87 D HA -0.130 4.558 4.640 0.080 0.000 0.204 87 D C 0.211 176.529 176.300 0.030 0.000 0.976 87 D CA 1.040 55.038 54.000 -0.005 0.000 0.853 87 D CB 0.109 40.876 40.800 -0.055 0.000 0.939 87 D HN 0.389 nan 8.370 nan 0.000 0.481 88 N N 1.018 119.735 118.700 0.029 0.000 2.422 88 N HA 0.044 4.832 4.740 0.080 0.000 0.264 88 N C 0.795 176.335 175.510 0.049 0.000 1.063 88 N CA -0.182 52.895 53.050 0.045 0.000 0.959 88 N CB 0.962 39.459 38.487 0.017 0.000 1.087 88 N HN 0.090 nan 8.380 nan 0.000 0.483 89 I N 1.482 122.093 120.570 0.068 0.000 3.812 89 I HA 0.199 4.417 4.170 0.080 0.000 0.320 89 I C 1.567 177.666 176.117 -0.031 0.000 1.276 89 I CA -0.244 61.053 61.300 -0.005 0.000 1.164 89 I CB 0.038 37.980 38.000 -0.096 0.000 1.009 89 I HN 0.354 nan 8.210 nan 0.000 0.431 90 A N 1.806 124.616 122.820 -0.018 0.000 1.940 90 A HA -0.205 4.163 4.320 0.080 0.000 0.219 90 A C 1.934 179.499 177.584 -0.031 0.000 1.176 90 A CA 2.127 54.144 52.037 -0.034 0.000 0.631 90 A CB -0.519 18.466 19.000 -0.025 0.000 0.814 90 A HN 0.498 nan 8.150 nan 0.000 0.446 91 D N -0.214 120.178 120.400 -0.012 0.000 2.183 91 D HA 0.033 4.722 4.640 0.080 0.000 0.203 91 D C 2.231 178.539 176.300 0.013 0.000 0.969 91 D CA 1.274 55.273 54.000 -0.000 0.000 0.842 91 D CB -0.308 40.498 40.800 0.009 0.000 0.957 91 D HN 0.433 nan 8.370 nan 0.000 0.484 92 A N 0.763 123.595 122.820 0.020 0.000 1.898 92 A HA -0.110 4.259 4.320 0.080 0.000 0.216 92 A C 2.530 180.191 177.584 0.128 0.000 1.181 92 A CA 0.951 53.033 52.037 0.076 0.000 0.620 92 A CB -0.720 18.283 19.000 0.004 0.000 0.819 92 A HN 0.115 nan 8.150 nan 0.000 0.442 93 V N -0.094 119.850 119.914 0.050 0.000 2.295 93 V HA -0.262 3.906 4.120 0.080 0.000 0.246 93 V C 3.072 179.051 176.094 -0.191 0.000 1.049 93 V CA 2.001 64.263 62.300 -0.064 0.000 1.024 93 V CB -1.158 30.573 31.823 -0.153 0.000 0.648 93 V HN 0.620 nan 8.190 nan 0.000 0.447 94 A N -1.303 121.442 122.820 -0.125 0.000 1.902 94 A HA -0.294 4.074 4.320 0.080 0.000 0.217 94 A C 2.404 179.938 177.584 -0.083 0.000 1.181 94 A CA 2.168 54.132 52.037 -0.122 0.000 0.623 94 A CB -1.184 17.779 19.000 -0.062 0.000 0.818 94 A HN 0.610 nan 8.150 nan 0.000 0.443 95 c N -0.874 117.711 118.600 -0.025 0.000 2.450 95 c HA 0.239 4.858 4.570 0.080 0.000 0.279 95 c C 3.129 177.173 174.090 -0.077 0.000 1.335 95 c CA 0.899 57.230 56.329 0.002 0.000 1.749 95 c CB -1.286 41.266 42.510 0.071 0.000 1.963 95 c HN 0.658 nan 8.230 nan 0.000 0.501 96 A N 0.249 123.025 122.820 -0.072 0.000 1.969 96 A HA -0.138 4.230 4.320 0.080 0.000 0.218 96 A C 2.202 179.713 177.584 -0.122 0.000 1.169 96 A CA 1.595 53.562 52.037 -0.116 0.000 0.635 96 A CB -0.518 18.216 19.000 -0.443 0.000 0.810 96 A HN 0.742 nan 8.150 nan 0.000 0.445 97 K N -0.813 119.449 120.400 -0.230 0.000 2.097 97 K HA -0.158 4.210 4.320 0.080 0.000 0.206 97 K C 2.303 178.945 176.600 0.069 0.000 1.049 97 K CA 1.453 57.639 56.287 -0.169 0.000 0.933 97 K CB -0.107 32.037 32.500 -0.594 0.000 0.717 97 K HN 0.346 nan 8.250 nan 0.000 0.442 98 R N 1.313 121.797 120.500 -0.026 0.000 2.075 98 R HA -0.075 4.313 4.340 0.080 0.000 0.232 98 R C 1.848 178.060 176.300 -0.146 0.000 1.126 98 R CA 1.328 57.436 56.100 0.014 0.000 0.963 98 R CB -0.833 29.504 30.300 0.062 0.000 0.858 98 R HN -0.055 nan 8.270 nan 0.000 0.435 99 V N 0.846 120.466 119.914 -0.491 0.000 2.282 99 V HA -0.238 3.930 4.120 0.080 0.000 0.249 99 V C 2.182 178.061 176.094 -0.359 0.000 1.057 99 V CA 1.958 63.695 62.300 -0.939 0.000 1.032 99 V CB -0.613 30.588 31.823 -1.035 0.000 0.645 99 V HN 0.473 nan 8.190 nan 0.000 0.447 100 V N -1.647 118.223 119.914 -0.073 0.000 3.573 100 V HA 0.072 4.240 4.120 0.080 0.000 0.270 100 V C 2.061 178.167 176.094 0.021 0.000 1.221 100 V CA 1.311 63.616 62.300 0.008 0.000 1.163 100 V CB -0.947 30.952 31.823 0.128 0.000 0.847 100 V HN 0.417 nan 8.190 nan 0.000 0.468 101 R N 0.118 120.651 120.500 0.056 0.000 2.240 101 R HA 0.102 4.490 4.340 0.080 0.000 0.203 101 R C 0.567 176.892 176.300 0.042 0.000 1.011 101 R CA 0.246 56.380 56.100 0.057 0.000 1.007 101 R CB 0.028 30.396 30.300 0.113 0.000 0.911 101 R HN 0.586 nan 8.270 nan 0.000 0.468 102 D N -0.064 120.366 120.400 0.050 0.000 2.357 102 D HA 0.024 4.712 4.640 0.080 0.000 0.242 102 D C -1.257 175.040 176.300 -0.005 0.000 1.153 102 D CA -1.681 52.356 54.000 0.062 0.000 0.918 102 D CB 1.131 42.010 40.800 0.132 0.000 1.181 102 D HN -0.064 nan 8.370 nan 0.000 0.435 103 P HA -0.215 nan 4.420 nan 0.000 0.216 103 P C 0.739 178.008 177.300 -0.052 0.000 1.150 103 P CA 1.460 64.542 63.100 -0.031 0.000 0.843 103 P CB 0.269 31.954 31.700 -0.025 0.000 0.787 104 Q N -0.533 119.228 119.800 -0.065 0.000 2.167 104 Q HA 0.078 4.466 4.340 0.080 0.000 0.202 104 Q C 1.497 177.427 176.000 -0.116 0.000 0.970 104 Q CA 0.853 56.605 55.803 -0.086 0.000 0.855 104 Q CB -0.535 28.139 28.738 -0.108 0.000 0.911 104 Q HN 0.334 nan 8.270 nan 0.000 0.438 105 G N 1.197 109.917 108.800 -0.133 0.000 2.539 105 G HA2 -0.367 3.641 3.960 0.080 0.000 0.256 105 G HA3 -0.367 3.641 3.960 0.080 0.000 0.256 105 G C 0.412 175.181 174.900 -0.219 0.000 1.233 105 G CA 0.011 45.007 45.100 -0.173 0.000 0.936 105 G HN 0.384 nan 8.290 nan 0.000 0.571 106 I N 1.254 121.620 120.570 -0.340 0.000 3.083 106 I HA 0.018 4.236 4.170 0.080 0.000 0.273 106 I C 2.503 178.522 176.117 -0.163 0.000 1.297 106 I CA 1.181 62.271 61.300 -0.350 0.000 1.452 106 I CB -0.207 37.216 38.000 -0.961 0.000 1.078 106 I HN 0.475 nan 8.210 nan 0.000 0.484 107 R N 0.331 120.752 120.500 -0.133 0.000 2.323 107 R HA 0.068 4.456 4.340 0.080 0.000 0.198 107 R C 2.184 178.496 176.300 0.021 0.000 0.988 107 R CA 0.690 56.843 56.100 0.087 0.000 1.041 107 R CB -0.188 30.166 30.300 0.090 0.000 0.926 107 R HN 0.365 nan 8.270 nan 0.000 0.476 108 A N 0.736 123.469 122.820 -0.145 0.000 2.024 108 A HA -0.125 4.243 4.320 0.080 0.000 0.220 108 A C 0.293 177.693 177.584 -0.307 0.000 1.164 108 A CA 0.656 52.492 52.037 -0.335 0.000 0.643 108 A CB -0.135 18.462 19.000 -0.672 0.000 0.806 108 A HN 0.283 nan 8.150 nan 0.000 0.451 109 W N -0.338 120.987 121.300 0.041 0.000 2.314 109 W HA 0.395 5.097 4.660 0.071 0.000 0.310 109 W C 0.713 177.312 176.519 0.133 0.000 1.075 109 W CA -0.941 56.463 57.345 0.097 0.000 1.253 109 W CB 1.213 30.743 29.460 0.116 0.000 1.238 109 W HN -0.062 nan 8.180 nan 0.000 0.440 110 V N 3.911 123.990 119.914 0.275 0.000 2.392 110 V HA -0.322 3.846 4.120 0.080 0.000 0.249 110 V C 2.277 178.469 176.094 0.164 0.000 1.059 110 V CA 2.675 65.083 62.300 0.180 0.000 1.051 110 V CB -0.825 31.069 31.823 0.118 0.000 0.658 110 V HN 0.718 nan 8.190 nan 0.000 0.455 111 A N -1.361 121.586 122.820 0.212 0.000 2.019 111 A HA -0.276 4.092 4.320 0.080 0.000 0.219 111 A C 1.911 179.538 177.584 0.073 0.000 1.164 111 A CA 1.796 53.907 52.037 0.122 0.000 0.644 111 A CB -0.785 18.331 19.000 0.195 0.000 0.805 111 A HN 0.772 nan 8.150 nan 0.000 0.449 112 W N 0.470 121.803 121.300 0.055 0.000 2.379 112 W HA -0.116 4.589 4.660 0.076 0.000 0.307 112 W C 2.296 178.787 176.519 -0.047 0.000 1.200 112 W CA 1.753 59.096 57.345 -0.002 0.000 1.297 112 W CB -0.204 29.275 29.460 0.032 0.000 1.140 112 W HN 0.271 nan 8.180 nan 0.000 0.507 113 R N 0.525 121.035 120.500 0.016 0.000 2.096 113 R HA -0.216 4.172 4.340 0.080 0.000 0.240 113 R C 1.892 178.018 176.300 -0.290 0.000 1.139 113 R CA 2.310 58.324 56.100 -0.144 0.000 0.952 113 R CB -0.587 29.746 30.300 0.056 0.000 0.854 113 R HN 0.146 nan 8.270 nan 0.000 0.436 114 N N -0.355 118.206 118.700 -0.230 0.000 2.376 114 N HA -0.043 4.745 4.740 0.080 0.000 0.177 114 N C 0.912 176.174 175.510 -0.413 0.000 1.024 114 N CA 0.964 53.851 53.050 -0.272 0.000 0.893 114 N CB 0.197 38.558 38.487 -0.209 0.000 0.980 114 N HN 0.295 nan 8.380 nan 0.000 0.439 115 R N -1.281 118.893 120.500 -0.545 0.000 2.419 115 R HA 0.349 4.737 4.340 0.080 0.000 0.235 115 R C 0.846 176.823 176.300 -0.538 0.000 0.899 115 R CA 0.156 55.806 56.100 -0.749 0.000 1.048 115 R CB 0.272 29.639 30.300 -1.555 0.000 1.182 115 R HN 0.179 nan 8.270 nan 0.000 0.544 116 c N 0.358 118.598 118.600 -0.601 0.000 2.553 116 c HA 0.145 4.763 4.570 0.080 0.000 0.447 116 c C 1.226 174.882 174.090 -0.722 0.000 1.351 116 c CA -0.309 55.679 56.329 -0.568 0.000 2.354 116 c CB 0.066 42.165 42.510 -0.686 0.000 2.905 116 c HN 0.408 nan 8.230 nan 0.000 0.554 117 Q N 2.196 121.264 119.800 -1.219 0.000 2.283 117 Q HA -0.026 4.362 4.340 0.080 0.000 0.301 117 Q C -0.082 175.655 176.000 -0.438 0.000 1.063 117 Q CA 0.984 56.165 55.803 -1.038 0.000 0.952 117 Q CB -0.160 27.922 28.738 -1.092 0.000 1.166 117 Q HN 0.685 nan 8.270 nan 0.000 0.381 118 N N 1.868 120.417 118.700 -0.251 0.000 2.714 118 N HA -0.243 4.545 4.740 0.080 0.000 0.250 118 N C -0.958 174.489 175.510 -0.104 0.000 1.117 118 N CA 0.632 53.607 53.050 -0.126 0.000 0.719 118 N CB -0.409 38.010 38.487 -0.112 0.000 1.081 118 N HN 0.558 nan 8.380 nan 0.000 0.557 119 R N 0.028 120.466 120.500 -0.103 0.000 2.888 119 R HA 0.274 4.663 4.340 0.080 0.000 0.266 119 R C -1.070 175.235 176.300 0.010 0.000 1.020 119 R CA -0.828 55.241 56.100 -0.052 0.000 0.963 119 R CB 1.021 31.279 30.300 -0.070 0.000 1.197 119 R HN -0.025 nan 8.270 nan 0.000 0.481 120 D N 1.647 122.066 120.400 0.031 0.000 2.344 120 D HA 0.050 4.739 4.640 0.080 0.000 0.253 120 D C 0.617 176.985 176.300 0.114 0.000 1.255 120 D CA -0.012 54.023 54.000 0.057 0.000 0.894 120 D CB 1.132 41.953 40.800 0.036 0.000 1.067 120 D HN 0.334 nan 8.370 nan 0.000 0.492 121 V N 1.876 121.890 119.914 0.166 0.000 3.542 121 V HA 0.252 4.420 4.120 0.080 0.000 0.296 121 V C 1.932 178.200 176.094 0.290 0.000 1.364 121 V CA -0.189 62.307 62.300 0.327 0.000 1.118 121 V CB -0.367 31.662 31.823 0.343 0.000 0.972 121 V HN 0.298 nan 8.190 nan 0.000 0.430 122 R N 1.794 122.383 120.500 0.147 0.000 2.159 122 R HA -0.199 4.189 4.340 0.080 0.000 0.237 122 R C 2.428 178.766 176.300 0.065 0.000 1.131 122 R CA 2.111 58.273 56.100 0.105 0.000 0.982 122 R CB -0.351 29.986 30.300 0.062 0.000 0.868 122 R HN 0.889 nan 8.270 nan 0.000 0.453 123 Q N -0.627 119.162 119.800 -0.018 0.000 2.197 123 Q HA -0.229 4.159 4.340 0.080 0.000 0.207 123 Q C 1.123 177.008 176.000 -0.192 0.000 0.984 123 Q CA 1.785 57.496 55.803 -0.152 0.000 0.869 123 Q CB -0.582 27.988 28.738 -0.280 0.000 0.906 123 Q HN 0.411 nan 8.270 nan 0.000 0.426 124 Y N 1.016 121.374 120.300 0.097 0.000 2.403 124 Y HA -0.070 4.529 4.550 0.082 0.000 0.291 124 Y C 1.998 177.945 175.900 0.078 0.000 1.143 124 Y CA 1.132 59.299 58.100 0.113 0.000 1.257 124 Y CB 0.296 38.849 38.460 0.154 0.000 0.984 124 Y HN 0.272 nan 8.280 nan 0.000 0.550 125 V N -3.408 116.607 119.914 0.170 0.000 3.166 125 V HA 0.297 4.465 4.120 0.080 0.000 0.332 125 V C -0.080 176.053 176.094 0.065 0.000 1.434 125 V CA -0.518 61.848 62.300 0.111 0.000 1.121 125 V CB -0.111 31.784 31.823 0.120 0.000 1.062 125 V HN -0.073 nan 8.190 nan 0.000 0.489 126 Q N 1.594 121.420 119.800 0.043 0.000 2.314 126 Q HA 0.503 4.891 4.340 0.080 0.000 0.258 126 Q C 1.311 177.322 176.000 0.018 0.000 0.954 126 Q CA 0.904 56.721 55.803 0.025 0.000 0.890 126 Q CB 1.073 29.817 28.738 0.009 0.000 1.210 126 Q HN 1.023 nan 8.270 nan 0.000 0.410 127 G N 1.621 110.431 108.800 0.017 0.000 2.162 127 G HA2 -0.304 3.704 3.960 0.080 0.000 0.260 127 G HA3 -0.304 3.704 3.960 0.080 0.000 0.260 127 G C 0.668 175.577 174.900 0.014 0.000 0.976 127 G CA 0.248 45.355 45.100 0.013 0.000 0.655 127 G HN 0.654 nan 8.290 nan 0.000 0.533 128 c N 0.236 118.847 118.600 0.020 0.000 2.780 128 c HA 0.551 5.169 4.570 0.080 0.000 0.267 128 c C 2.318 176.418 174.090 0.017 0.000 1.266 128 c CA 0.613 56.953 56.329 0.018 0.000 1.709 128 c CB -0.713 41.810 42.510 0.022 0.000 1.975 128 c HN 2.054 nan 8.230 nan 0.000 0.582 129 G N 1.650 110.461 108.800 0.019 0.000 2.249 129 G HA2 -0.171 3.837 3.960 0.080 0.000 0.273 129 G HA3 -0.171 3.837 3.960 0.080 0.000 0.273 129 G C 0.055 174.967 174.900 0.020 0.000 1.036 129 G CA 0.674 45.784 45.100 0.018 0.000 0.824 129 G HN 0.876 nan 8.290 nan 0.000 0.504 130 V N 0.000 119.930 119.914 0.026 0.000 2.409 130 V HA 0.000 4.168 4.120 0.080 0.000 0.244 130 V CA 0.000 62.318 62.300 0.029 0.000 1.235 130 V CB 0.000 31.842 31.823 0.032 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556