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 1xfp_1_L DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 0.000 176.634 176.600 0.056 0.000 0.988 1 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 1 K CB 0.000 32.422 32.500 -0.130 0.000 1.064 2 V N 5.309 125.231 119.914 0.014 0.000 2.318 2 V HA 0.396 4.517 4.120 0.001 0.000 0.271 2 V C -0.241 175.897 176.094 0.072 0.000 1.030 2 V CA -0.521 61.848 62.300 0.115 0.000 0.844 2 V CB 0.140 32.020 31.823 0.095 0.000 1.015 2 V HN 0.544 nan 8.190 nan 0.000 0.460 3 F N 2.625 122.605 119.950 0.050 0.000 2.410 3 F HA 0.555 5.083 4.527 0.001 0.000 0.334 3 F C 1.308 177.056 175.800 -0.087 0.000 1.134 3 F CA 0.511 58.484 58.000 -0.045 0.000 1.227 3 F CB 0.747 39.668 39.000 -0.132 0.000 1.194 3 F HN 0.527 nan 8.300 nan 0.000 0.571 4 G N 1.380 110.213 108.800 0.055 0.000 2.476 4 G HA2 0.251 4.211 3.960 0.001 0.000 0.286 4 G HA3 0.251 4.211 3.960 0.001 0.000 0.286 4 G C 0.730 175.499 174.900 -0.219 0.000 1.177 4 G CA -0.610 44.480 45.100 -0.016 0.000 0.870 4 G HN 0.759 nan 8.290 nan 0.000 0.528 5 R N -0.044 120.314 120.500 -0.237 0.000 2.097 5 R HA -0.145 4.195 4.340 0.001 0.000 0.236 5 R C 2.331 178.522 176.300 -0.181 0.000 1.135 5 R CA 2.280 58.169 56.100 -0.352 0.000 0.934 5 R CB -0.707 29.635 30.300 0.070 0.000 0.846 5 R HN 0.528 nan 8.270 nan 0.000 0.431 6 c N 0.615 119.185 118.600 -0.050 0.000 2.435 6 c HA -0.026 4.544 4.570 0.001 0.000 0.279 6 c C 2.553 176.639 174.090 -0.007 0.000 1.321 6 c CA 0.789 57.111 56.329 -0.011 0.000 1.752 6 c CB -0.785 41.733 42.510 0.012 0.000 1.959 6 c HN 0.664 nan 8.230 nan 0.000 0.500 7 E N 0.564 120.770 120.200 0.010 0.000 2.077 7 E HA -0.235 4.116 4.350 0.001 0.000 0.193 7 E C 2.039 178.722 176.600 0.139 0.000 0.989 7 E CA 1.090 57.547 56.400 0.095 0.000 0.800 7 E CB -0.163 29.610 29.700 0.122 0.000 0.746 7 E HN 0.506 nan 8.360 nan 0.000 0.452 8 L N 0.767 121.994 121.223 0.007 0.000 2.056 8 L HA -0.006 4.335 4.340 0.001 0.000 0.207 8 L C 2.271 179.018 176.870 -0.204 0.000 1.078 8 L CA 1.989 56.662 54.840 -0.279 0.000 0.749 8 L CB -0.677 41.063 42.059 -0.531 0.000 0.901 8 L HN 0.178 nan 8.230 nan 0.000 0.433 9 A N -0.324 122.423 122.820 -0.120 0.000 1.883 9 A HA -0.169 4.151 4.320 0.001 0.000 0.217 9 A C 2.458 180.029 177.584 -0.021 0.000 1.186 9 A CA 2.009 54.021 52.037 -0.042 0.000 0.624 9 A CB -1.223 17.786 19.000 0.015 0.000 0.822 9 A HN 0.561 nan 8.150 nan 0.000 0.444 10 A N -0.324 122.494 122.820 -0.004 0.000 1.902 10 A HA 0.174 4.494 4.320 0.001 0.000 0.217 10 A C 2.501 180.098 177.584 0.021 0.000 1.181 10 A CA 2.105 54.152 52.037 0.016 0.000 0.623 10 A CB -0.977 18.042 19.000 0.031 0.000 0.818 10 A HN 1.071 nan 8.150 nan 0.000 0.443 11 A N -0.608 122.223 122.820 0.019 0.000 1.898 11 A HA -0.080 4.240 4.320 0.001 0.000 0.216 11 A C 2.246 179.855 177.584 0.042 0.000 1.181 11 A CA 1.726 53.795 52.037 0.054 0.000 0.620 11 A CB -0.517 18.481 19.000 -0.003 0.000 0.819 11 A HN 0.523 nan 8.150 nan 0.000 0.442 12 M N -0.892 118.653 119.600 -0.092 0.000 2.175 12 M HA -0.130 4.351 4.480 0.001 0.000 0.264 12 M C 2.249 178.503 176.300 -0.077 0.000 1.063 12 M CA 1.866 57.082 55.300 -0.139 0.000 1.119 12 M CB -0.250 32.239 32.600 -0.185 0.000 1.377 12 M HN 0.467 nan 8.290 nan 0.000 0.415 13 K N 0.821 121.201 120.400 -0.033 0.000 2.057 13 K HA -0.161 4.160 4.320 0.001 0.000 0.206 13 K C 2.392 178.977 176.600 -0.024 0.000 1.050 13 K CA 1.678 57.954 56.287 -0.018 0.000 0.935 13 K CB -0.031 32.472 32.500 0.006 0.000 0.715 13 K HN 0.260 nan 8.250 nan 0.000 0.439 14 R N 0.479 120.971 120.500 -0.014 0.000 2.120 14 R HA -0.137 4.203 4.340 0.001 0.000 0.234 14 R C 1.539 177.731 176.300 -0.181 0.000 1.123 14 R CA 2.098 58.151 56.100 -0.078 0.000 0.975 14 R CB -1.585 28.672 30.300 -0.071 0.000 0.866 14 R HN 0.490 nan 8.270 nan 0.000 0.446 15 H N -1.195 117.804 119.070 -0.118 0.000 2.536 15 H HA 0.380 4.936 4.556 0.000 0.000 0.276 15 H C 1.405 176.621 175.328 -0.188 0.000 1.019 15 H CA 0.528 56.484 56.048 -0.152 0.000 1.159 15 H CB 0.299 29.946 29.762 -0.192 0.000 1.373 15 H HN 0.690 nan 8.280 nan 0.000 0.584 16 G N 0.586 109.339 108.800 -0.078 0.000 2.176 16 G HA2 -0.294 3.667 3.960 0.001 0.000 0.252 16 G HA3 -0.294 3.667 3.960 0.001 0.000 0.252 16 G C 0.902 175.727 174.900 -0.125 0.000 1.024 16 G CA 0.461 45.518 45.100 -0.073 0.000 0.755 16 G HN 0.481 nan 8.290 nan 0.000 0.507 17 L N -0.363 120.715 121.223 -0.242 0.000 2.418 17 L HA 0.150 4.490 4.340 0.001 0.000 0.218 17 L C 1.367 178.177 176.870 -0.101 0.000 1.125 17 L CA 0.339 54.907 54.840 -0.454 0.000 0.835 17 L CB 0.016 41.525 42.059 -0.917 0.000 0.953 17 L HN 0.294 nan 8.230 nan 0.000 0.454 18 D N 1.038 121.453 120.400 0.026 0.000 2.412 18 D HA -0.066 4.574 4.640 0.001 0.000 0.257 18 D C 0.542 176.955 176.300 0.189 0.000 1.217 18 D CA 0.474 54.562 54.000 0.147 0.000 0.897 18 D CB 0.223 41.081 40.800 0.097 0.000 1.132 18 D HN 0.038 nan 8.370 nan 0.000 0.493 19 N N 2.069 120.932 118.700 0.272 0.000 2.878 19 N HA -0.297 4.443 4.740 0.001 0.000 0.247 19 N C -0.738 174.911 175.510 0.233 0.000 1.021 19 N CA 0.396 53.575 53.050 0.216 0.000 0.873 19 N CB -2.040 36.515 38.487 0.113 0.000 1.128 19 N HN 0.547 nan 8.380 nan 0.000 0.571 20 Y N 2.421 122.858 120.300 0.228 0.000 2.544 20 Y HA 0.083 4.634 4.550 0.001 0.000 0.330 20 Y C 1.383 177.473 175.900 0.316 0.000 1.136 20 Y CA 0.409 58.621 58.100 0.186 0.000 1.417 20 Y CB 0.461 38.951 38.460 0.050 0.000 1.229 20 Y HN 0.049 nan 8.280 nan 0.000 0.532 21 R N 3.978 124.301 120.500 -0.296 0.000 3.627 21 R HA -0.215 4.125 4.340 0.001 0.000 0.281 21 R C 0.941 177.182 176.300 -0.098 0.000 1.140 21 R CA 1.039 57.071 56.100 -0.112 0.000 0.761 21 R CB -2.011 28.381 30.300 0.154 0.000 1.181 21 R HN 1.433 nan 8.270 nan 0.000 0.472 22 G N -1.507 107.222 108.800 -0.118 0.000 2.159 22 G HA2 -0.359 3.602 3.960 0.001 0.000 0.256 22 G HA3 -0.359 3.602 3.960 0.001 0.000 0.256 22 G C -0.338 174.356 174.900 -0.343 0.000 0.977 22 G CA 0.469 45.421 45.100 -0.247 0.000 0.652 22 G HN 0.353 nan 8.290 nan 0.000 0.531 23 Y N 2.170 122.539 120.300 0.116 0.000 2.369 23 Y HA 0.554 5.105 4.550 0.001 0.000 0.337 23 Y C 1.108 177.128 175.900 0.199 0.000 0.961 23 Y CA -0.527 57.612 58.100 0.065 0.000 1.186 23 Y CB 1.222 39.568 38.460 -0.191 0.000 1.139 23 Y HN 0.380 nan 8.280 nan 0.000 0.494 24 S N 2.268 118.116 115.700 0.247 0.000 2.576 24 S HA -0.028 4.442 4.470 0.001 0.000 0.272 24 S C 1.268 176.058 174.600 0.317 0.000 1.352 24 S CA -0.715 57.630 58.200 0.242 0.000 1.021 24 S CB 0.739 64.041 63.200 0.170 0.000 0.887 24 S HN 0.768 nan 8.310 nan 0.000 0.542 25 L N 3.030 124.438 121.223 0.309 0.000 2.064 25 L HA -0.038 4.302 4.340 0.001 0.000 0.216 25 L C 2.458 179.503 176.870 0.291 0.000 1.077 25 L CA 2.593 57.634 54.840 0.336 0.000 0.766 25 L CB -1.561 40.616 42.059 0.197 0.000 0.890 25 L HN 1.015 nan 8.230 nan 0.000 0.435 26 G N -1.027 107.915 108.800 0.237 0.000 2.450 26 G HA2 -0.326 3.634 3.960 0.001 0.000 0.220 26 G HA3 -0.326 3.634 3.960 0.001 0.000 0.220 26 G C 1.488 176.470 174.900 0.135 0.000 1.130 26 G CA 0.871 46.121 45.100 0.250 0.000 0.760 26 G HN 0.512 nan 8.290 nan 0.000 0.557 27 N N 0.253 119.002 118.700 0.082 0.000 2.120 27 N HA -0.122 4.618 4.740 0.001 0.000 0.188 27 N C 1.974 177.296 175.510 -0.313 0.000 1.024 27 N CA 1.316 54.333 53.050 -0.055 0.000 0.852 27 N CB -0.299 38.059 38.487 -0.216 0.000 1.003 27 N HN 0.617 nan 8.380 nan 0.000 0.424 28 W N 1.048 122.264 121.300 -0.140 0.000 2.418 28 W HA -0.010 4.650 4.660 0.000 0.000 0.292 28 W C 2.345 178.716 176.519 -0.247 0.000 1.213 28 W CA -0.011 57.169 57.345 -0.277 0.000 1.283 28 W CB -0.718 28.596 29.460 -0.245 0.000 1.119 28 W HN -0.195 nan 8.180 nan 0.000 0.542 29 V N -0.334 119.597 119.914 0.030 0.000 2.358 29 V HA -0.327 3.793 4.120 0.001 0.000 0.246 29 V C 2.188 178.099 176.094 -0.306 0.000 1.047 29 V CA 1.751 64.030 62.300 -0.035 0.000 1.035 29 V CB -1.221 30.647 31.823 0.074 0.000 0.658 29 V HN 0.426 nan 8.190 nan 0.000 0.452 30 c N 0.466 118.677 118.600 -0.647 0.000 2.429 30 c HA -0.098 4.472 4.570 0.001 0.000 0.277 30 c C 3.099 176.957 174.090 -0.386 0.000 1.262 30 c CA 0.883 56.578 56.329 -1.058 0.000 1.733 30 c CB -1.207 40.834 42.510 -0.781 0.000 2.010 30 c HN 0.580 nan 8.230 nan 0.000 0.483 31 A N 0.416 123.113 122.820 -0.204 0.000 1.902 31 A HA 0.066 4.386 4.320 0.001 0.000 0.217 31 A C 2.487 179.964 177.584 -0.179 0.000 1.181 31 A CA 2.336 54.282 52.037 -0.151 0.000 0.623 31 A CB -1.215 17.536 19.000 -0.415 0.000 0.818 31 A HN 0.870 nan 8.150 nan 0.000 0.443 32 A N -0.105 122.606 122.820 -0.182 0.000 1.933 32 A HA -0.145 4.175 4.320 0.001 0.000 0.218 32 A C 2.049 179.496 177.584 -0.228 0.000 1.175 32 A CA 2.380 54.358 52.037 -0.098 0.000 0.628 32 A CB -0.410 18.621 19.000 0.051 0.000 0.814 32 A HN 0.509 nan 8.150 nan 0.000 0.444 33 K N -0.431 119.681 120.400 -0.480 0.000 2.009 33 K HA -0.113 4.208 4.320 0.001 0.000 0.210 33 K C 1.277 177.412 176.600 -0.774 0.000 1.049 33 K CA 1.946 57.596 56.287 -1.063 0.000 0.929 33 K CB -0.689 31.036 32.500 -1.292 0.000 0.714 33 K HN 0.353 nan 8.250 nan 0.000 0.440 34 F N 1.082 120.847 119.950 -0.307 0.000 2.558 34 F HA 0.085 4.612 4.527 0.001 0.000 0.298 34 F C 2.044 177.781 175.800 -0.104 0.000 1.119 34 F CA 0.618 58.516 58.000 -0.170 0.000 1.451 34 F CB 0.109 39.034 39.000 -0.125 0.000 1.091 34 F HN 0.109 nan 8.300 nan 0.000 0.563 35 E N -0.573 119.637 120.200 0.017 0.000 2.102 35 E HA -0.016 4.335 4.350 0.001 0.000 0.190 35 E C 1.959 178.562 176.600 0.006 0.000 0.971 35 E CA 1.472 57.901 56.400 0.049 0.000 0.821 35 E CB -0.213 29.528 29.700 0.068 0.000 0.777 35 E HN 0.372 nan 8.360 nan 0.000 0.460 36 S N -0.622 115.044 115.700 -0.056 0.000 2.787 36 S HA 0.102 4.572 4.470 0.001 0.000 0.255 36 S C 0.483 175.025 174.600 -0.097 0.000 1.051 36 S CA 0.153 58.330 58.200 -0.039 0.000 1.124 36 S CB 0.229 63.441 63.200 0.019 0.000 1.104 36 S HN 0.066 nan 8.310 nan 0.000 0.623 37 N N 1.178 119.715 118.700 -0.273 0.000 2.735 37 N HA -0.224 4.516 4.740 0.001 0.000 0.248 37 N C -0.429 174.927 175.510 -0.255 0.000 1.083 37 N CA 0.917 53.715 53.050 -0.421 0.000 0.703 37 N CB -2.330 36.028 38.487 -0.216 0.000 1.005 37 N HN 0.570 nan 8.380 nan 0.000 0.550 38 F N -4.000 115.934 119.950 -0.027 0.000 2.914 38 F HA -0.261 4.266 4.527 0.000 0.000 0.304 38 F C 0.794 176.655 175.800 0.101 0.000 0.712 38 F CA 0.633 58.650 58.000 0.029 0.000 1.211 38 F CB -2.103 36.942 39.000 0.074 0.000 1.515 38 F HN 0.403 nan 8.300 nan 0.000 0.350 39 N N 1.090 119.912 118.700 0.205 0.000 2.439 39 N HA 0.249 4.989 4.740 0.001 0.000 0.249 39 N C 1.266 176.868 175.510 0.153 0.000 1.003 39 N CA 0.734 53.885 53.050 0.169 0.000 0.942 39 N CB 1.226 39.771 38.487 0.098 0.000 1.115 39 N HN 0.256 nan 8.380 nan 0.000 0.505 40 T N 0.818 115.486 114.554 0.191 0.000 2.929 40 T HA -0.136 4.214 4.350 0.001 0.000 0.271 40 T C 0.974 175.749 174.700 0.124 0.000 1.085 40 T CA 1.227 63.421 62.100 0.157 0.000 1.125 40 T CB -0.059 68.924 68.868 0.192 0.000 0.874 40 T HN 0.570 nan 8.240 nan 0.000 0.494 41 Q N 0.920 120.785 119.800 0.108 0.000 2.365 41 Q HA 0.469 4.809 4.340 0.001 0.000 0.203 41 Q C 0.703 176.749 176.000 0.076 0.000 0.929 41 Q CA -0.241 55.618 55.803 0.093 0.000 0.948 41 Q CB 0.126 28.908 28.738 0.074 0.000 1.043 41 Q HN 0.704 nan 8.270 nan 0.000 0.505 42 A N 1.770 124.633 122.820 0.072 0.000 2.477 42 A HA 0.305 4.625 4.320 0.001 0.000 0.246 42 A C 0.435 178.028 177.584 0.015 0.000 1.078 42 A CA 0.295 52.357 52.037 0.041 0.000 0.770 42 A CB 0.163 19.188 19.000 0.041 0.000 1.011 42 A HN 0.244 nan 8.150 nan 0.000 0.494 43 T N 0.112 114.643 114.554 -0.038 0.000 2.900 43 T HA 0.624 4.974 4.350 0.001 0.000 0.303 43 T C -1.014 173.616 174.700 -0.117 0.000 1.142 43 T CA -0.956 61.055 62.100 -0.147 0.000 1.007 43 T CB 1.714 70.443 68.868 -0.232 0.000 1.156 43 T HN 0.707 nan 8.240 nan 0.000 0.490 44 N N 0.694 119.303 118.700 -0.152 0.000 2.397 44 N HA 0.370 5.110 4.740 0.001 0.000 0.291 44 N C -1.363 174.091 175.510 -0.094 0.000 1.065 44 N CA -0.586 52.414 53.050 -0.084 0.000 0.884 44 N CB 2.522 40.989 38.487 -0.033 0.000 1.551 44 N HN 0.663 nan 8.380 nan 0.000 0.487 45 R N 2.475 122.938 120.500 -0.062 0.000 2.357 45 R HA 0.398 4.739 4.340 0.001 0.000 0.296 45 R C -0.680 175.613 176.300 -0.011 0.000 1.052 45 R CA -0.166 55.909 56.100 -0.042 0.000 0.988 45 R CB 0.258 30.540 30.300 -0.030 0.000 1.025 45 R HN 0.546 nan 8.270 nan 0.000 0.469 46 N N 1.064 119.766 118.700 0.004 0.000 2.432 46 N HA 0.127 4.868 4.740 0.001 0.000 0.292 46 N C 0.385 175.907 175.510 0.020 0.000 1.193 46 N CA 0.043 53.105 53.050 0.020 0.000 0.878 46 N CB 1.584 40.095 38.487 0.040 0.000 1.252 46 N HN 0.758 nan 8.380 nan 0.000 0.520 47 T N -2.491 112.076 114.554 0.022 0.000 2.849 47 T HA -0.192 4.158 4.350 0.001 0.000 0.270 47 T C 0.882 175.593 174.700 0.018 0.000 1.066 47 T CA 1.334 63.445 62.100 0.018 0.000 1.130 47 T CB -0.285 68.594 68.868 0.019 0.000 0.864 47 T HN 0.627 nan 8.240 nan 0.000 0.481 48 D N 0.939 121.353 120.400 0.025 0.000 2.349 48 D HA 0.191 4.831 4.640 0.001 0.000 0.224 48 D C 1.648 177.956 176.300 0.013 0.000 1.029 48 D CA 0.643 54.654 54.000 0.019 0.000 0.879 48 D CB -0.720 40.096 40.800 0.027 0.000 0.906 48 D HN 0.664 nan 8.370 nan 0.000 0.528 49 G N 0.365 109.176 108.800 0.017 0.000 2.176 49 G HA2 -0.294 3.667 3.960 0.001 0.000 0.253 49 G HA3 -0.294 3.667 3.960 0.001 0.000 0.253 49 G C 0.428 175.345 174.900 0.029 0.000 0.979 49 G CA 0.480 45.590 45.100 0.017 0.000 0.641 49 G HN 0.803 nan 8.290 nan 0.000 0.530 50 S N -0.559 115.165 115.700 0.039 0.000 2.645 50 S HA 0.793 5.263 4.470 0.001 0.000 0.266 50 S C -0.021 174.614 174.600 0.058 0.000 1.258 50 S CA 0.640 58.882 58.200 0.069 0.000 0.990 50 S CB 2.148 65.403 63.200 0.091 0.000 0.967 50 S HN 0.738 nan 8.310 nan 0.000 0.556 51 T N 1.267 115.872 114.554 0.085 0.000 2.912 51 T HA 0.479 4.829 4.350 0.001 0.000 0.299 51 T C -1.764 172.904 174.700 -0.052 0.000 1.052 51 T CA -0.708 61.345 62.100 -0.078 0.000 0.996 51 T CB 1.506 70.206 68.868 -0.281 0.000 1.070 51 T HN 0.623 nan 8.240 nan 0.000 0.465 52 D N 1.468 121.787 120.400 -0.135 0.000 2.193 52 D HA 0.475 5.116 4.640 0.001 0.000 0.244 52 D C -0.944 175.278 176.300 -0.130 0.000 1.064 52 D CA 0.020 54.030 54.000 0.017 0.000 0.845 52 D CB 0.901 41.734 40.800 0.055 0.000 1.148 52 D HN 0.385 nan 8.370 nan 0.000 0.464 53 Y N 0.391 120.753 120.300 0.103 0.000 2.446 53 Y HA 0.543 5.093 4.550 0.000 0.000 0.345 53 Y C 1.131 177.079 175.900 0.080 0.000 0.984 53 Y CA -0.494 57.657 58.100 0.085 0.000 1.058 53 Y CB 2.127 40.635 38.460 0.080 0.000 1.220 53 Y HN 0.622 nan 8.280 nan 0.000 0.455 54 G N 1.560 110.495 108.800 0.224 0.000 2.741 54 G HA2 -0.262 3.699 3.960 0.001 0.000 0.222 54 G HA3 -0.262 3.699 3.960 0.001 0.000 0.222 54 G C 0.778 175.740 174.900 0.104 0.000 1.364 54 G CA -0.165 45.025 45.100 0.149 0.000 0.866 54 G HN 1.149 nan 8.290 nan 0.000 0.555 55 I N -2.176 118.435 120.570 0.068 0.000 2.423 55 I HA 0.086 4.256 4.170 0.001 0.000 0.254 55 I C 1.943 178.075 176.117 0.024 0.000 1.151 55 I CA 1.778 63.101 61.300 0.038 0.000 1.421 55 I CB -0.296 37.692 38.000 -0.020 0.000 1.079 55 I HN 0.302 nan 8.210 nan 0.000 0.431 56 L N 0.921 122.179 121.223 0.059 0.000 2.857 56 L HA 0.248 4.588 4.340 0.001 0.000 0.249 56 L C 0.029 177.080 176.870 0.301 0.000 1.172 56 L CA -0.192 54.715 54.840 0.111 0.000 0.980 56 L CB 0.036 42.139 42.059 0.073 0.000 1.299 56 L HN 0.223 nan 8.230 nan 0.000 0.535 57 Q N 1.321 121.245 119.800 0.206 0.000 2.437 57 Q HA -0.184 4.156 4.340 0.001 0.000 0.354 57 Q C -0.227 175.913 176.000 0.234 0.000 1.402 57 Q CA 1.032 56.956 55.803 0.202 0.000 1.020 57 Q CB -1.501 27.339 28.738 0.169 0.000 1.220 57 Q HN 0.507 nan 8.270 nan 0.000 0.368 58 I N 1.143 121.862 120.570 0.248 0.000 2.441 58 I HA 0.090 4.261 4.170 0.001 0.000 0.287 58 I C 1.246 177.576 176.117 0.356 0.000 1.049 58 I CA -0.132 61.304 61.300 0.226 0.000 1.381 58 I CB 0.693 38.785 38.000 0.153 0.000 1.409 58 I HN 0.175 nan 8.210 nan 0.000 0.523 59 N N 4.009 122.963 118.700 0.424 0.000 2.488 59 N HA -0.000 4.740 4.740 0.001 0.000 0.274 59 N C 1.008 176.784 175.510 0.443 0.000 1.111 59 N CA -0.057 53.252 53.050 0.431 0.000 0.974 59 N CB 1.279 40.005 38.487 0.397 0.000 1.089 59 N HN 0.715 nan 8.380 nan 0.000 0.465 60 S N 3.350 119.266 115.700 0.360 0.000 2.515 60 S HA -0.070 4.400 4.470 0.001 0.000 0.231 60 S C 1.588 176.245 174.600 0.095 0.000 0.987 60 S CA 0.414 58.764 58.200 0.250 0.000 0.936 60 S CB 0.025 63.414 63.200 0.315 0.000 0.766 60 S HN 0.698 nan 8.310 nan 0.000 0.528 61 R N -1.025 119.512 120.500 0.061 0.000 2.276 61 R HA 0.159 4.499 4.340 0.001 0.000 0.196 61 R C 0.792 176.768 176.300 -0.541 0.000 0.961 61 R CA 0.730 56.699 56.100 -0.218 0.000 1.024 61 R CB 0.063 30.213 30.300 -0.249 0.000 0.940 61 R HN 0.587 nan 8.270 nan 0.000 0.480 62 W N -2.399 118.770 121.300 -0.219 0.000 3.471 62 W HA 0.236 4.897 4.660 0.001 0.000 0.230 62 W C 0.976 177.133 176.519 -0.603 0.000 1.105 62 W CA -0.492 56.523 57.345 -0.551 0.000 1.631 62 W CB -0.246 28.629 29.460 -0.975 0.000 0.848 62 W HN -0.016 nan 8.180 nan 0.000 0.766 63 W N 0.209 121.643 121.300 0.223 0.000 2.907 63 W HA 0.290 4.950 4.660 0.000 0.000 0.271 63 W C 0.756 177.308 176.519 0.055 0.000 1.253 63 W CA 0.116 57.534 57.345 0.122 0.000 1.501 63 W CB -0.138 29.384 29.460 0.103 0.000 1.047 63 W HN -0.277 nan 8.180 nan 0.000 0.610 64 c N -1.101 117.626 118.600 0.211 0.000 3.323 64 c HA 0.695 5.266 4.570 0.001 0.000 0.324 64 c C -0.776 173.321 174.090 0.012 0.000 1.428 64 c CA -1.367 55.010 56.329 0.081 0.000 1.368 64 c CB 1.087 43.606 42.510 0.016 0.000 1.731 64 c HN 0.158 nan 8.230 nan 0.000 0.455 65 N N 0.320 119.000 118.700 -0.034 0.000 2.392 65 N HA 0.568 5.308 4.740 0.001 0.000 0.283 65 N C -0.224 175.247 175.510 -0.065 0.000 1.003 65 N CA -0.137 52.889 53.050 -0.040 0.000 0.892 65 N CB 1.293 39.760 38.487 -0.033 0.000 1.193 65 N HN 0.865 nan 8.380 nan 0.000 0.487 66 D N 2.016 122.398 120.400 -0.030 0.000 2.520 66 D HA 0.202 4.842 4.640 0.001 0.000 0.223 66 D C 1.109 177.418 176.300 0.015 0.000 1.186 66 D CA 0.211 54.206 54.000 -0.010 0.000 0.821 66 D CB -0.261 40.578 40.800 0.065 0.000 1.072 66 D HN 0.726 nan 8.370 nan 0.000 0.518 67 G N 1.341 110.141 108.800 0.001 0.000 2.196 67 G HA2 -0.437 3.523 3.960 0.001 0.000 0.268 67 G HA3 -0.437 3.523 3.960 0.001 0.000 0.268 67 G C 1.251 176.155 174.900 0.006 0.000 0.975 67 G CA 0.564 45.663 45.100 -0.001 0.000 0.648 67 G HN 0.448 nan 8.290 nan 0.000 0.538 68 R N 0.177 120.690 120.500 0.022 0.000 2.275 68 R HA 0.145 4.485 4.340 0.001 0.000 0.199 68 R C 0.924 177.228 176.300 0.006 0.000 0.989 68 R CA 1.339 57.453 56.100 0.024 0.000 1.016 68 R CB 0.129 30.458 30.300 0.049 0.000 0.918 68 R HN 0.602 nan 8.270 nan 0.000 0.473 69 T N -0.981 113.568 114.554 -0.008 0.000 3.317 69 T HA 0.324 4.674 4.350 0.001 0.000 0.361 69 T C -2.729 171.939 174.700 -0.053 0.000 1.499 69 T CA -2.139 59.942 62.100 -0.032 0.000 1.529 69 T CB 1.331 70.174 68.868 -0.042 0.000 0.997 69 T HN -0.219 nan 8.240 nan 0.000 0.624 70 P HA 0.272 nan 4.420 nan 0.000 0.261 70 P C 1.298 178.556 177.300 -0.071 0.000 1.165 70 P CA 1.464 64.534 63.100 -0.050 0.000 0.759 70 P CB 0.070 31.748 31.700 -0.037 0.000 0.772 71 G N 1.612 110.364 108.800 -0.080 0.000 2.175 71 G HA2 -0.240 3.720 3.960 0.001 0.000 0.244 71 G HA3 -0.240 3.720 3.960 0.001 0.000 0.244 71 G C 0.438 175.249 174.900 -0.149 0.000 0.982 71 G CA 0.224 45.264 45.100 -0.100 0.000 0.641 71 G HN 0.829 nan 8.290 nan 0.000 0.527 72 S N -0.210 115.392 115.700 -0.164 0.000 2.624 72 S HA 0.728 5.199 4.470 0.001 0.000 0.263 72 S C 0.564 175.020 174.600 -0.239 0.000 1.287 72 S CA -0.246 57.804 58.200 -0.249 0.000 0.990 72 S CB 1.340 64.403 63.200 -0.228 0.000 0.950 72 S HN 0.589 nan 8.310 nan 0.000 0.561 73 R N 0.619 120.918 120.500 -0.336 0.000 2.543 73 R HA 0.373 4.713 4.340 0.001 0.000 0.268 73 R C -0.038 176.170 176.300 -0.155 0.000 1.067 73 R CA -0.304 55.647 56.100 -0.248 0.000 1.142 73 R CB 0.439 30.551 30.300 -0.313 0.000 1.110 73 R HN 0.886 nan 8.270 nan 0.000 0.549 74 N N 1.973 120.624 118.700 -0.082 0.000 2.711 74 N HA 0.102 4.843 4.740 0.001 0.000 0.263 74 N C 0.320 175.851 175.510 0.036 0.000 1.667 74 N CA -0.042 53.003 53.050 -0.008 0.000 0.785 74 N CB 0.498 38.978 38.487 -0.011 0.000 1.231 74 N HN 0.468 nan 8.380 nan 0.000 0.503 75 L N -0.275 120.979 121.223 0.052 0.000 2.191 75 L HA -0.106 4.234 4.340 0.001 0.000 0.212 75 L C 1.607 178.613 176.870 0.227 0.000 1.103 75 L CA 0.965 55.880 54.840 0.124 0.000 0.769 75 L CB -0.169 41.930 42.059 0.068 0.000 0.908 75 L HN 0.582 nan 8.230 nan 0.000 0.438 76 c N -0.163 118.596 118.600 0.265 0.000 2.697 76 c HA 0.132 4.703 4.570 0.001 0.000 0.267 76 c C 0.914 175.067 174.090 0.104 0.000 1.278 76 c CA -0.695 55.751 56.329 0.196 0.000 1.708 76 c CB -1.397 41.232 42.510 0.199 0.000 1.860 76 c HN 0.592 nan 8.230 nan 0.000 0.589 77 N N 1.811 120.561 118.700 0.084 0.000 2.714 77 N HA -0.185 4.555 4.740 0.001 0.000 0.253 77 N C -0.599 174.927 175.510 0.028 0.000 1.024 77 N CA 1.557 54.633 53.050 0.044 0.000 0.726 77 N CB -1.353 37.157 38.487 0.038 0.000 0.908 77 N HN 0.777 nan 8.380 nan 0.000 0.542 78 I N -4.322 116.261 120.570 0.023 0.000 3.006 78 I HA 0.651 4.822 4.170 0.001 0.000 0.306 78 I C -2.817 173.284 176.117 -0.027 0.000 1.250 78 I CA -2.284 59.016 61.300 -0.001 0.000 0.996 78 I CB 2.993 40.993 38.000 -0.000 0.000 1.261 78 I HN -0.284 nan 8.210 nan 0.000 0.442 79 P HA 0.181 nan 4.420 nan 0.000 0.279 79 P C 0.419 177.628 177.300 -0.150 0.000 1.239 79 P CA -0.221 62.830 63.100 -0.081 0.000 0.789 79 P CB 1.531 33.195 31.700 -0.059 0.000 0.933 80 c N 1.727 120.161 118.600 -0.276 0.000 2.410 80 c HA -0.129 4.441 4.570 0.001 0.000 0.281 80 c C 2.954 176.748 174.090 -0.494 0.000 1.318 80 c CA 1.774 57.757 56.329 -0.577 0.000 1.776 80 c CB -1.916 39.828 42.510 -1.277 0.000 1.942 80 c HN 0.709 nan 8.230 nan 0.000 0.508 81 S N 1.962 117.499 115.700 -0.271 0.000 2.419 81 S HA -0.127 4.343 4.470 0.001 0.000 0.235 81 S C 1.914 176.485 174.600 -0.049 0.000 1.019 81 S CA 1.341 59.482 58.200 -0.098 0.000 0.982 81 S CB -0.507 62.671 63.200 -0.036 0.000 0.789 81 S HN 0.657 nan 8.310 nan 0.000 0.490 82 A N 1.663 124.444 122.820 -0.065 0.000 2.070 82 A HA 0.210 4.531 4.320 0.001 0.000 0.220 82 A C 2.097 179.671 177.584 -0.017 0.000 1.159 82 A CA 1.037 53.055 52.037 -0.031 0.000 0.656 82 A CB -0.735 18.246 19.000 -0.033 0.000 0.800 82 A HN 0.589 nan 8.150 nan 0.000 0.453 83 L N -0.804 120.405 121.223 -0.024 0.000 2.610 83 L HA 0.083 4.424 4.340 0.001 0.000 0.232 83 L C 1.377 178.295 176.870 0.081 0.000 1.149 83 L CA 0.180 55.036 54.840 0.026 0.000 0.872 83 L CB -0.122 41.968 42.059 0.051 0.000 0.992 83 L HN 0.354 nan 8.230 nan 0.000 0.447 84 L N -1.934 119.339 121.223 0.083 0.000 2.693 84 L HA 0.165 4.505 4.340 0.001 0.000 0.235 84 L C 1.296 178.217 176.870 0.085 0.000 1.127 84 L CA -0.150 54.757 54.840 0.112 0.000 0.914 84 L CB 0.320 42.462 42.059 0.140 0.000 1.193 84 L HN 0.066 nan 8.230 nan 0.000 0.502 85 S N 0.173 115.910 115.700 0.061 0.000 2.573 85 S HA -0.023 4.447 4.470 0.001 0.000 0.277 85 S C 1.541 176.194 174.600 0.089 0.000 1.346 85 S CA 0.234 58.468 58.200 0.057 0.000 1.034 85 S CB 1.045 64.266 63.200 0.034 0.000 0.879 85 S HN 0.399 nan 8.310 nan 0.000 0.528 86 S N 1.692 117.442 115.700 0.083 0.000 2.481 86 S HA -0.037 4.433 4.470 0.001 0.000 0.231 86 S C 0.405 175.110 174.600 0.175 0.000 0.996 86 S CA 0.412 58.681 58.200 0.115 0.000 0.942 86 S CB -0.279 62.936 63.200 0.024 0.000 0.768 86 S HN 0.782 nan 8.310 nan 0.000 0.520 87 D N 2.110 122.571 120.400 0.101 0.000 2.347 87 D HA 0.176 4.817 4.640 0.001 0.000 0.235 87 D C 1.044 177.343 176.300 -0.003 0.000 1.149 87 D CA -0.762 53.282 54.000 0.074 0.000 0.850 87 D CB 0.717 41.548 40.800 0.051 0.000 1.061 87 D HN 0.452 nan 8.370 nan 0.000 0.487 88 I N 1.020 121.532 120.570 -0.098 0.000 3.444 88 I HA -0.041 4.130 4.170 0.001 0.000 0.287 88 I C 1.155 177.050 176.117 -0.370 0.000 1.302 88 I CA -0.099 61.048 61.300 -0.255 0.000 1.368 88 I CB -0.298 37.455 38.000 -0.412 0.000 1.048 88 I HN 0.095 nan 8.210 nan 0.000 0.487 89 T N 2.048 116.407 114.554 -0.326 0.000 2.624 89 T HA -0.265 4.085 4.350 0.001 0.000 0.268 89 T C 2.159 176.772 174.700 -0.144 0.000 1.041 89 T CA 2.289 64.255 62.100 -0.223 0.000 1.159 89 T CB -0.337 68.542 68.868 0.017 0.000 0.863 89 T HN 0.668 nan 8.240 nan 0.000 0.434 90 A N 1.039 123.803 122.820 -0.094 0.000 1.902 90 A HA -0.107 4.213 4.320 0.001 0.000 0.217 90 A C 2.648 180.181 177.584 -0.086 0.000 1.181 90 A CA 2.093 54.090 52.037 -0.067 0.000 0.623 90 A CB -0.935 18.042 19.000 -0.039 0.000 0.818 90 A HN 0.442 nan 8.150 nan 0.000 0.443 91 S N -0.634 115.002 115.700 -0.107 0.000 2.382 91 S HA -0.115 4.356 4.470 0.001 0.000 0.228 91 S C 1.904 176.404 174.600 -0.168 0.000 1.027 91 S CA 1.387 59.525 58.200 -0.103 0.000 0.991 91 S CB -0.382 62.759 63.200 -0.099 0.000 0.823 91 S HN 0.350 nan 8.310 nan 0.000 0.469 92 V N 2.822 122.583 119.914 -0.255 0.000 2.307 92 V HA -0.151 3.970 4.120 0.001 0.000 0.245 92 V C 2.098 178.011 176.094 -0.303 0.000 1.045 92 V CA 1.540 63.634 62.300 -0.343 0.000 1.024 92 V CB -0.755 30.834 31.823 -0.390 0.000 0.651 92 V HN 0.417 nan 8.190 nan 0.000 0.449 93 N N -0.596 117.982 118.700 -0.203 0.000 2.166 93 N HA -0.178 4.562 4.740 0.001 0.000 0.186 93 N C 1.821 177.253 175.510 -0.129 0.000 1.019 93 N CA 1.730 54.686 53.050 -0.158 0.000 0.856 93 N CB -0.841 37.596 38.487 -0.082 0.000 0.993 93 N HN 0.545 nan 8.380 nan 0.000 0.426 94 c N 0.799 119.338 118.600 -0.102 0.000 2.466 94 c HA 0.179 4.750 4.570 0.001 0.000 0.278 94 c C 2.759 176.769 174.090 -0.133 0.000 1.288 94 c CA 0.860 57.142 56.329 -0.079 0.000 1.722 94 c CB -1.193 41.292 42.510 -0.042 0.000 2.017 94 c HN 0.470 nan 8.230 nan 0.000 0.488 95 A N 0.362 123.121 122.820 -0.102 0.000 1.940 95 A HA -0.209 4.111 4.320 0.001 0.000 0.219 95 A C 2.192 179.767 177.584 -0.015 0.000 1.176 95 A CA 1.891 53.955 52.037 0.045 0.000 0.631 95 A CB -0.580 18.386 19.000 -0.056 0.000 0.814 95 A HN 0.761 nan 8.150 nan 0.000 0.446 96 K N -0.524 119.729 120.400 -0.245 0.000 2.097 96 K HA -0.153 4.167 4.320 0.001 0.000 0.206 96 K C 2.197 178.825 176.600 0.047 0.000 1.049 96 K CA 1.602 57.721 56.287 -0.280 0.000 0.933 96 K CB -0.125 32.002 32.500 -0.622 0.000 0.717 96 K HN 0.525 nan 8.250 nan 0.000 0.442 97 K N 1.239 121.633 120.400 -0.009 0.000 2.057 97 K HA -0.079 4.241 4.320 0.001 0.000 0.206 97 K C 1.999 178.605 176.600 0.010 0.000 1.050 97 K CA 0.977 57.296 56.287 0.054 0.000 0.935 97 K CB 0.024 32.570 32.500 0.076 0.000 0.715 97 K HN 0.033 nan 8.250 nan 0.000 0.439 98 I N 0.375 120.811 120.570 -0.224 0.000 2.179 98 I HA -0.241 3.929 4.170 0.001 0.000 0.242 98 I C 2.269 178.312 176.117 -0.123 0.000 1.088 98 I CA 0.902 61.917 61.300 -0.476 0.000 1.357 98 I CB -0.204 37.217 38.000 -0.965 0.000 1.051 98 I HN 0.049 nan 8.210 nan 0.000 0.409 99 V N 0.683 120.662 119.914 0.108 0.000 2.970 99 V HA -0.144 3.976 4.120 0.001 0.000 0.260 99 V C 2.094 178.332 176.094 0.240 0.000 1.100 99 V CA 1.989 64.437 62.300 0.246 0.000 1.122 99 V CB -0.293 31.845 31.823 0.526 0.000 0.721 99 V HN 0.589 nan 8.190 nan 0.000 0.483 100 S N -0.526 115.310 115.700 0.226 0.000 2.597 100 S HA 0.036 4.506 4.470 0.001 0.000 0.224 100 S C 1.041 175.717 174.600 0.127 0.000 0.955 100 S CA 0.299 58.609 58.200 0.182 0.000 0.933 100 S CB -0.049 63.280 63.200 0.216 0.000 0.788 100 S HN 0.791 nan 8.310 nan 0.000 0.488 101 D N 0.132 120.604 120.400 0.119 0.000 2.350 101 D HA 0.337 4.977 4.640 0.001 0.000 0.213 101 D C 1.382 177.729 176.300 0.078 0.000 1.031 101 D CA 0.662 54.727 54.000 0.109 0.000 0.861 101 D CB -0.267 40.622 40.800 0.149 0.000 0.926 101 D HN 0.502 nan 8.370 nan 0.000 0.520 102 G N -1.622 107.221 108.800 0.072 0.000 2.260 102 G HA2 -0.203 3.758 3.960 0.001 0.000 0.179 102 G HA3 -0.203 3.758 3.960 0.001 0.000 0.179 102 G C 0.919 175.850 174.900 0.052 0.000 1.002 102 G CA 0.167 45.300 45.100 0.056 0.000 0.677 102 G HN 0.667 nan 8.290 nan 0.000 0.486 103 N N 0.350 119.080 118.700 0.049 0.000 2.184 103 N HA 0.592 5.333 4.740 0.001 0.000 0.206 103 N C 2.152 177.696 175.510 0.058 0.000 1.151 103 N CA 1.299 54.372 53.050 0.038 0.000 0.878 103 N CB 0.217 nan 38.487 nan 0.000 1.014 103 N HN 2.168 nan 8.380 nan 0.000 0.512 104 G N 0.411 109.266 108.800 0.093 0.000 2.578 104 G HA2 -0.309 3.651 3.960 0.001 0.000 0.275 104 G HA3 -0.309 3.651 3.960 0.001 0.000 0.275 104 G C 0.923 175.759 174.900 -0.106 0.000 1.271 104 G CA 0.574 45.759 45.100 0.142 0.000 0.941 104 G HN 0.457 nan 8.290 nan 0.000 0.564 105 M N 1.261 120.525 119.600 -0.561 0.000 2.659 105 M HA 0.030 4.510 4.480 0.001 0.000 0.243 105 M C 1.949 178.105 176.300 -0.240 0.000 1.111 105 M CA 0.412 55.212 55.300 -0.834 0.000 1.070 105 M CB -0.336 30.743 32.600 -2.536 0.000 1.525 105 M HN 0.463 nan 8.290 nan 0.000 0.517 106 N N 1.154 119.864 118.700 0.017 0.000 2.519 106 N HA -0.064 4.677 4.740 0.001 0.000 0.186 106 N C 1.616 177.173 175.510 0.078 0.000 1.062 106 N CA 0.971 54.153 53.050 0.220 0.000 0.910 106 N CB -0.067 38.526 38.487 0.177 0.000 0.958 106 N HN 0.358 nan 8.380 nan 0.000 0.445 107 A N -0.062 122.709 122.820 -0.083 0.000 2.070 107 A HA -0.109 4.211 4.320 0.001 0.000 0.220 107 A C 0.606 177.977 177.584 -0.356 0.000 1.159 107 A CA 0.570 52.422 52.037 -0.308 0.000 0.656 107 A CB -0.224 18.408 19.000 -0.613 0.000 0.800 107 A HN 0.284 nan 8.150 nan 0.000 0.453 108 W N 0.228 121.499 121.300 -0.049 0.000 2.288 108 W HA 0.391 5.051 4.660 0.000 0.000 0.325 108 W C 0.549 177.122 176.519 0.091 0.000 1.019 108 W CA -0.890 56.458 57.345 0.005 0.000 1.403 108 W CB 1.020 30.462 29.460 -0.030 0.000 1.226 108 W HN -0.024 nan 8.180 nan 0.000 0.391 109 V N 3.549 123.579 119.914 0.194 0.000 2.392 109 V HA -0.340 3.780 4.120 0.001 0.000 0.249 109 V C 2.327 178.491 176.094 0.116 0.000 1.059 109 V CA 2.654 65.031 62.300 0.129 0.000 1.051 109 V CB -0.914 30.946 31.823 0.061 0.000 0.658 109 V HN 0.662 nan 8.190 nan 0.000 0.455 110 A N -0.950 121.959 122.820 0.148 0.000 1.933 110 A HA -0.289 4.031 4.320 0.001 0.000 0.218 110 A C 1.950 179.549 177.584 0.026 0.000 1.175 110 A CA 1.993 54.073 52.037 0.071 0.000 0.628 110 A CB -0.852 18.229 19.000 0.135 0.000 0.814 110 A HN 0.781 nan 8.150 nan 0.000 0.444 111 W N 0.529 121.812 121.300 -0.028 0.000 2.381 111 W HA -0.133 4.526 4.660 -0.000 0.000 0.301 111 W C 2.343 178.801 176.519 -0.102 0.000 1.205 111 W CA 1.761 59.041 57.345 -0.108 0.000 1.285 111 W CB -0.203 29.165 29.460 -0.152 0.000 1.133 111 W HN 0.283 nan 8.180 nan 0.000 0.521 112 R N 0.350 120.832 120.500 -0.030 0.000 2.081 112 R HA -0.192 4.149 4.340 0.001 0.000 0.235 112 R C 1.792 177.885 176.300 -0.345 0.000 1.131 112 R CA 1.995 57.927 56.100 -0.281 0.000 0.960 112 R CB -0.561 29.761 30.300 0.037 0.000 0.856 112 R HN 0.183 nan 8.270 nan 0.000 0.436 113 N N -0.174 118.384 118.700 -0.238 0.000 2.333 113 N HA -0.046 4.694 4.740 0.001 0.000 0.178 113 N C 1.180 176.489 175.510 -0.335 0.000 1.018 113 N CA 0.851 53.758 53.050 -0.239 0.000 0.882 113 N CB 0.149 38.536 38.487 -0.166 0.000 0.984 113 N HN 0.184 nan 8.380 nan 0.000 0.434 114 R N -0.874 119.353 120.500 -0.455 0.000 2.373 114 R HA 0.325 4.665 4.340 0.001 0.000 0.221 114 R C 1.180 177.191 176.300 -0.481 0.000 0.893 114 R CA 0.106 55.833 56.100 -0.620 0.000 1.049 114 R CB -0.208 29.315 30.300 -1.296 0.000 1.119 114 R HN 0.231 nan 8.270 nan 0.000 0.535 115 c N 0.111 118.395 118.600 -0.527 0.000 2.683 115 c HA 0.261 4.831 4.570 0.001 0.000 0.491 115 c C 1.118 174.850 174.090 -0.597 0.000 1.342 115 c CA -0.644 55.413 56.329 -0.454 0.000 2.476 115 c CB 0.432 42.684 42.510 -0.430 0.000 3.150 115 c HN 0.251 nan 8.230 nan 0.000 0.551 116 K N 1.399 121.122 120.400 -1.127 0.000 2.491 116 K HA 0.301 4.621 4.320 0.001 0.000 0.279 116 K C 1.185 177.553 176.600 -0.385 0.000 1.026 116 K CA 1.344 57.066 56.287 -0.942 0.000 1.070 116 K CB -0.201 31.583 32.500 -1.193 0.000 0.887 116 K HN 0.680 nan 8.250 nan 0.000 0.481 117 G N 2.438 111.129 108.800 -0.182 0.000 2.179 117 G HA2 -0.311 3.649 3.960 0.001 0.000 0.260 117 G HA3 -0.311 3.649 3.960 0.001 0.000 0.260 117 G C 0.233 175.102 174.900 -0.053 0.000 0.977 117 G CA 0.671 45.718 45.100 -0.088 0.000 0.641 117 G HN 0.852 nan 8.290 nan 0.000 0.533 118 T N -2.166 112.359 114.554 -0.048 0.000 2.849 118 T HA 0.526 4.877 4.350 0.001 0.000 0.276 118 T C 0.102 174.839 174.700 0.061 0.000 0.971 118 T CA 0.321 62.427 62.100 0.009 0.000 0.949 118 T CB 1.801 70.692 68.868 0.038 0.000 1.093 118 T HN 0.126 nan 8.240 nan 0.000 0.545 119 D N 0.904 121.346 120.400 0.071 0.000 2.608 119 D HA 0.133 4.773 4.640 0.001 0.000 0.224 119 D C 1.625 178.016 176.300 0.151 0.000 1.123 119 D CA -0.280 53.768 54.000 0.080 0.000 1.030 119 D CB -0.566 40.256 40.800 0.038 0.000 1.093 119 D HN 0.513 nan 8.370 nan 0.000 0.497 120 V N 0.604 120.646 119.914 0.213 0.000 2.568 120 V HA -0.235 3.885 4.120 0.001 0.000 0.253 120 V C 2.294 178.592 176.094 0.341 0.000 1.072 120 V CA 2.111 64.629 62.300 0.362 0.000 1.084 120 V CB -1.772 30.221 31.823 0.283 0.000 0.676 120 V HN 0.459 nan 8.190 nan 0.000 0.469 121 Q N 0.695 120.617 119.800 0.202 0.000 2.297 121 Q HA -0.007 4.333 4.340 0.001 0.000 0.208 121 Q C 2.348 178.427 176.000 0.132 0.000 0.981 121 Q CA 2.457 58.356 55.803 0.159 0.000 0.876 121 Q CB -1.212 27.588 28.738 0.103 0.000 0.921 121 Q HN 1.111 nan 8.270 nan 0.000 0.446 122 A N -0.626 122.243 122.820 0.082 0.000 2.024 122 A HA -0.082 4.238 4.320 0.001 0.000 0.220 122 A C 1.896 179.427 177.584 -0.088 0.000 1.164 122 A CA 1.239 53.246 52.037 -0.050 0.000 0.643 122 A CB -0.775 18.129 19.000 -0.160 0.000 0.806 122 A HN 0.844 nan 8.150 nan 0.000 0.451 123 W N 0.088 121.435 121.300 0.078 0.000 2.595 123 W HA 0.073 4.733 4.660 0.000 0.000 0.257 123 W C 1.636 178.194 176.519 0.066 0.000 1.267 123 W CA 0.938 58.337 57.345 0.089 0.000 1.300 123 W CB -0.121 29.411 29.460 0.120 0.000 1.120 123 W HN 0.510 nan 8.180 nan 0.000 0.618 124 I N -2.306 118.401 120.570 0.229 0.000 4.025 124 I HA 0.346 4.516 4.170 0.001 0.000 0.336 124 I C 0.913 177.081 176.117 0.085 0.000 1.390 124 I CA -0.588 60.801 61.300 0.149 0.000 1.099 124 I CB -0.295 37.790 38.000 0.142 0.000 1.049 124 I HN -0.325 nan 8.210 nan 0.000 0.394 125 R N 2.114 122.649 120.500 0.058 0.000 2.442 125 R HA 0.353 4.693 4.340 0.001 0.000 0.291 125 R C 1.231 177.540 176.300 0.016 0.000 1.069 125 R CA 1.334 57.449 56.100 0.025 0.000 1.022 125 R CB 0.495 30.792 30.300 -0.004 0.000 0.976 125 R HN 0.548 nan 8.270 nan 0.000 0.443 126 G N 2.529 111.338 108.800 0.015 0.000 2.179 126 G HA2 -0.292 3.669 3.960 0.001 0.000 0.260 126 G HA3 -0.292 3.669 3.960 0.001 0.000 0.260 126 G C -0.036 174.874 174.900 0.017 0.000 0.977 126 G CA 0.138 45.244 45.100 0.011 0.000 0.641 126 G HN 0.650 nan 8.290 nan 0.000 0.533 127 c N 0.079 118.695 118.600 0.026 0.000 2.398 127 c HA 0.861 5.432 4.570 0.001 0.000 0.364 127 c C 1.145 175.249 174.090 0.024 0.000 1.219 127 c CA 0.232 56.578 56.329 0.027 0.000 2.312 127 c CB 0.833 43.367 42.510 0.039 0.000 2.428 127 c HN 0.978 nan 8.230 nan 0.000 0.564 128 R N 2.642 123.154 120.500 0.020 0.000 2.408 128 R HA 0.630 4.971 4.340 0.001 0.000 0.308 128 R C -0.728 175.584 176.300 0.020 0.000 1.210 128 R CA 0.069 56.180 56.100 0.018 0.000 1.115 128 R CB -0.588 nan 30.300 nan 0.000 1.127 128 R HN 0.774 nan 8.270 nan 0.000 0.523 129 L N 0.000 121.237 121.223 0.023 0.000 2.949 129 L HA 0.000 4.340 4.340 0.001 0.000 0.249 129 L CA 0.000 54.854 54.840 0.023 0.000 0.813 129 L CB 0.000 42.078 42.059 0.032 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502