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 3a6c_1_Y 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 0.000 176.604 176.600 0.006 0.000 0.988 1 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 1 K CB 0.000 32.406 32.500 -0.157 0.000 1.064 2 V N 5.120 125.023 119.914 -0.018 0.000 2.328 2 V HA 0.420 4.541 4.120 0.000 0.000 0.278 2 V C -0.301 175.816 176.094 0.039 0.000 1.021 2 V CA -0.603 61.749 62.300 0.086 0.000 0.838 2 V CB 0.437 32.312 31.823 0.086 0.000 0.999 2 V HN 0.568 nan 8.190 nan 0.000 0.447 3 F N 2.663 122.632 119.950 0.032 0.000 2.459 3 F HA 0.527 5.054 4.527 0.000 0.000 0.346 3 F C 1.329 177.034 175.800 -0.159 0.000 1.128 3 F CA 0.624 58.574 58.000 -0.084 0.000 1.268 3 F CB 0.811 39.707 39.000 -0.173 0.000 1.161 3 F HN 0.543 nan 8.300 nan 0.000 0.583 4 G N 2.008 110.812 108.800 0.007 0.000 2.476 4 G HA2 0.223 4.184 3.960 0.000 0.000 0.286 4 G HA3 0.223 4.184 3.960 0.000 0.000 0.286 4 G C 0.751 175.490 174.900 -0.269 0.000 1.177 4 G CA -0.605 44.457 45.100 -0.063 0.000 0.870 4 G HN 0.785 nan 8.290 nan 0.000 0.528 5 R N 0.232 120.558 120.500 -0.290 0.000 2.094 5 R HA -0.151 4.189 4.340 0.000 0.000 0.239 5 R C 2.291 178.484 176.300 -0.178 0.000 1.137 5 R CA 2.277 58.159 56.100 -0.364 0.000 0.943 5 R CB -0.669 29.676 30.300 0.076 0.000 0.850 5 R HN 0.537 nan 8.270 nan 0.000 0.433 6 c N 0.578 119.144 118.600 -0.058 0.000 2.432 6 c HA -0.019 4.551 4.570 0.000 0.000 0.280 6 c C 2.522 176.605 174.090 -0.012 0.000 1.353 6 c CA 0.718 57.038 56.329 -0.016 0.000 1.766 6 c CB -0.783 41.730 42.510 0.004 0.000 1.924 6 c HN 0.659 nan 8.230 nan 0.000 0.509 7 E N 0.637 120.836 120.200 -0.002 0.000 2.051 7 E HA -0.226 4.124 4.350 0.000 0.000 0.192 7 E C 2.047 178.718 176.600 0.119 0.000 0.991 7 E CA 1.063 57.513 56.400 0.084 0.000 0.799 7 E CB -0.168 29.604 29.700 0.119 0.000 0.748 7 E HN 0.494 nan 8.360 nan 0.000 0.449 8 L N 0.773 121.990 121.223 -0.010 0.000 2.093 8 L HA -0.005 4.335 4.340 0.000 0.000 0.208 8 L C 2.243 178.997 176.870 -0.193 0.000 1.085 8 L CA 1.948 56.608 54.840 -0.301 0.000 0.755 8 L CB -0.633 41.080 42.059 -0.576 0.000 0.904 8 L HN 0.188 nan 8.230 nan 0.000 0.435 9 A N -0.353 122.406 122.820 -0.102 0.000 1.883 9 A HA -0.159 4.161 4.320 0.000 0.000 0.217 9 A C 2.455 180.033 177.584 -0.009 0.000 1.186 9 A CA 1.962 53.986 52.037 -0.022 0.000 0.624 9 A CB -1.195 17.823 19.000 0.031 0.000 0.822 9 A HN 0.549 nan 8.150 nan 0.000 0.444 10 A N -0.347 122.475 122.820 0.003 0.000 1.930 10 A HA 0.197 4.517 4.320 0.000 0.000 0.217 10 A C 2.497 180.096 177.584 0.026 0.000 1.175 10 A CA 2.028 54.077 52.037 0.020 0.000 0.627 10 A CB -0.961 18.057 19.000 0.031 0.000 0.815 10 A HN 1.044 nan 8.150 nan 0.000 0.443 11 A N -0.451 122.386 122.820 0.029 0.000 1.873 11 A HA -0.105 4.215 4.320 0.000 0.000 0.215 11 A C 2.244 179.864 177.584 0.059 0.000 1.186 11 A CA 1.772 53.853 52.037 0.074 0.000 0.616 11 A CB -0.537 18.486 19.000 0.039 0.000 0.823 11 A HN 0.517 nan 8.150 nan 0.000 0.442 12 M N -0.900 118.652 119.600 -0.079 0.000 2.229 12 M HA -0.119 4.361 4.480 0.000 0.000 0.264 12 M C 2.217 178.477 176.300 -0.068 0.000 1.063 12 M CA 1.721 56.947 55.300 -0.123 0.000 1.114 12 M CB -0.238 32.259 32.600 -0.172 0.000 1.387 12 M HN 0.474 nan 8.290 nan 0.000 0.420 13 K N 0.689 121.075 120.400 -0.023 0.000 2.062 13 K HA -0.170 4.151 4.320 0.000 0.000 0.205 13 K C 2.120 178.707 176.600 -0.021 0.000 1.051 13 K CA 1.239 57.520 56.287 -0.011 0.000 0.941 13 K CB -0.017 32.490 32.500 0.011 0.000 0.719 13 K HN 0.165 nan 8.250 nan 0.000 0.440 14 R N -0.325 120.167 120.500 -0.014 0.000 2.115 14 R HA -0.104 4.236 4.340 0.000 0.000 0.230 14 R C 1.366 177.573 176.300 -0.155 0.000 1.111 14 R CA 1.286 57.346 56.100 -0.067 0.000 0.976 14 R CB -0.081 30.186 30.300 -0.056 0.000 0.870 14 R HN 0.362 nan 8.270 nan 0.000 0.445 15 H N -0.790 118.209 119.070 -0.119 0.000 2.536 15 H HA 0.103 4.659 4.556 0.000 0.000 0.276 15 H C 0.559 175.765 175.328 -0.203 0.000 1.019 15 H CA 0.732 56.684 56.048 -0.161 0.000 1.159 15 H CB 0.485 30.126 29.762 -0.202 0.000 1.373 15 H HN 0.573 nan 8.280 nan 0.000 0.584 16 G N 1.345 110.091 108.800 -0.090 0.000 2.221 16 G HA2 -0.273 3.687 3.960 0.000 0.000 0.265 16 G HA3 -0.273 3.687 3.960 0.000 0.000 0.265 16 G C 0.950 175.765 174.900 -0.142 0.000 1.041 16 G CA 0.358 45.406 45.100 -0.087 0.000 0.807 16 G HN 0.443 nan 8.290 nan 0.000 0.502 17 L N -0.524 120.554 121.223 -0.242 0.000 2.477 17 L HA 0.191 4.531 4.340 0.000 0.000 0.220 17 L C 1.289 178.117 176.870 -0.069 0.000 1.106 17 L CA 0.084 54.659 54.840 -0.441 0.000 0.851 17 L CB 0.128 41.610 42.059 -0.962 0.000 0.994 17 L HN 0.229 nan 8.230 nan 0.000 0.462 18 D N 1.435 121.859 120.400 0.041 0.000 2.368 18 D HA -0.067 4.573 4.640 0.000 0.000 0.268 18 D C 0.469 176.883 176.300 0.191 0.000 1.298 18 D CA 0.548 54.640 54.000 0.154 0.000 0.938 18 D CB 0.028 40.888 40.800 0.100 0.000 1.101 18 D HN 0.065 nan 8.370 nan 0.000 0.509 19 N N 2.410 121.277 118.700 0.278 0.000 2.850 19 N HA -0.297 4.443 4.740 0.000 0.000 0.249 19 N C -0.668 174.984 175.510 0.236 0.000 1.060 19 N CA 0.292 53.478 53.050 0.227 0.000 0.825 19 N CB -1.867 36.696 38.487 0.125 0.000 1.132 19 N HN 0.563 nan 8.380 nan 0.000 0.564 20 Y N 2.885 123.307 120.300 0.204 0.000 2.650 20 Y HA 0.023 4.573 4.550 0.000 0.000 0.331 20 Y C 1.072 177.124 175.900 0.253 0.000 1.165 20 Y CA 0.380 58.573 58.100 0.155 0.000 1.473 20 Y CB 0.437 38.926 38.460 0.049 0.000 1.224 20 Y HN 0.042 nan 8.280 nan 0.000 0.533 21 R N 4.331 124.603 120.500 -0.380 0.000 3.405 21 R HA -0.212 4.129 4.340 0.000 0.000 0.258 21 R C 1.020 177.299 176.300 -0.036 0.000 1.030 21 R CA 0.976 56.939 56.100 -0.228 0.000 0.691 21 R CB -2.252 27.895 30.300 -0.255 0.000 1.093 21 R HN 1.465 nan 8.270 nan 0.000 0.448 22 G N -1.822 106.952 108.800 -0.042 0.000 2.159 22 G HA2 -0.372 3.588 3.960 0.000 0.000 0.256 22 G HA3 -0.372 3.588 3.960 0.000 0.000 0.256 22 G C -0.333 174.440 174.900 -0.211 0.000 0.977 22 G CA 0.446 45.463 45.100 -0.138 0.000 0.652 22 G HN 0.388 nan 8.290 nan 0.000 0.531 23 Y N 2.255 122.646 120.300 0.152 0.000 2.417 23 Y HA 0.538 5.089 4.550 0.001 0.000 0.336 23 Y C 1.125 177.168 175.900 0.237 0.000 0.961 23 Y CA -0.470 57.705 58.100 0.125 0.000 1.215 23 Y CB 1.234 39.696 38.460 0.003 0.000 1.120 23 Y HN 0.382 nan 8.280 nan 0.000 0.499 24 S N 2.305 118.165 115.700 0.266 0.000 2.566 24 S HA -0.037 4.433 4.470 0.000 0.000 0.280 24 S C 1.245 176.043 174.600 0.330 0.000 1.343 24 S CA -0.710 57.641 58.200 0.252 0.000 1.036 24 S CB 0.773 64.076 63.200 0.172 0.000 0.866 24 S HN 0.767 nan 8.310 nan 0.000 0.526 25 L N 3.066 124.482 121.223 0.322 0.000 2.089 25 L HA 0.009 4.349 4.340 0.000 0.000 0.213 25 L C 2.410 179.461 176.870 0.301 0.000 1.079 25 L CA 2.486 57.538 54.840 0.354 0.000 0.758 25 L CB -1.516 40.669 42.059 0.210 0.000 0.891 25 L HN 1.003 nan 8.230 nan 0.000 0.433 26 G N -0.914 108.031 108.800 0.242 0.000 2.450 26 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 26 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 26 G C 1.504 176.520 174.900 0.192 0.000 1.130 26 G CA 0.850 46.105 45.100 0.257 0.000 0.760 26 G HN 0.486 nan 8.290 nan 0.000 0.557 27 N N 0.286 119.054 118.700 0.113 0.000 2.120 27 N HA -0.119 4.621 4.740 0.000 0.000 0.188 27 N C 1.980 177.329 175.510 -0.268 0.000 1.024 27 N CA 1.298 54.341 53.050 -0.011 0.000 0.852 27 N CB -0.310 38.074 38.487 -0.172 0.000 1.003 27 N HN 0.616 nan 8.380 nan 0.000 0.424 28 W N 0.992 122.238 121.300 -0.090 0.000 2.388 28 W HA -0.011 4.649 4.660 0.000 0.000 0.294 28 W C 2.345 178.747 176.519 -0.195 0.000 1.212 28 W CA 0.002 57.199 57.345 -0.246 0.000 1.271 28 W CB -0.742 28.577 29.460 -0.235 0.000 1.126 28 W HN -0.194 nan 8.180 nan 0.000 0.535 29 V N -0.381 119.602 119.914 0.114 0.000 2.358 29 V HA -0.318 3.803 4.120 0.000 0.000 0.246 29 V C 2.185 178.210 176.094 -0.115 0.000 1.047 29 V CA 1.733 64.086 62.300 0.090 0.000 1.035 29 V CB -1.180 30.760 31.823 0.196 0.000 0.658 29 V HN 0.418 nan 8.190 nan 0.000 0.452 30 c N 0.420 118.826 118.600 -0.324 0.000 2.429 30 c HA -0.112 4.458 4.570 0.000 0.000 0.277 30 c C 3.087 176.986 174.090 -0.318 0.000 1.262 30 c CA 0.886 56.763 56.329 -0.753 0.000 1.733 30 c CB -1.208 41.002 42.510 -0.501 0.000 2.010 30 c HN 0.584 nan 8.230 nan 0.000 0.483 31 A N 0.407 123.149 122.820 -0.129 0.000 1.877 31 A HA 0.065 4.386 4.320 0.000 0.000 0.216 31 A C 2.494 179.958 177.584 -0.200 0.000 1.186 31 A CA 2.339 54.307 52.037 -0.114 0.000 0.620 31 A CB -1.251 17.500 19.000 -0.414 0.000 0.822 31 A HN 0.851 nan 8.150 nan 0.000 0.443 32 A N -0.125 122.571 122.820 -0.206 0.000 1.933 32 A HA -0.164 4.156 4.320 0.000 0.000 0.218 32 A C 2.056 179.415 177.584 -0.375 0.000 1.175 32 A CA 2.444 54.392 52.037 -0.149 0.000 0.628 32 A CB -0.424 18.604 19.000 0.046 0.000 0.814 32 A HN 0.504 nan 8.150 nan 0.000 0.444 33 K N -0.475 119.493 120.400 -0.720 0.000 2.009 33 K HA -0.111 4.210 4.320 0.000 0.000 0.210 33 K C 1.257 177.235 176.600 -1.037 0.000 1.049 33 K CA 1.996 57.415 56.287 -1.447 0.000 0.929 33 K CB -0.656 30.790 32.500 -1.758 0.000 0.714 33 K HN 0.374 nan 8.250 nan 0.000 0.440 34 F N 0.913 120.606 119.950 -0.428 0.000 2.615 34 F HA 0.148 4.675 4.527 0.000 0.000 0.297 34 F C 2.060 177.774 175.800 -0.144 0.000 1.124 34 F CA 0.441 58.295 58.000 -0.244 0.000 1.451 34 F CB 0.107 38.990 39.000 -0.195 0.000 1.103 34 F HN 0.072 nan 8.300 nan 0.000 0.569 35 E N -0.279 119.909 120.200 -0.020 0.000 2.060 35 E HA -0.043 4.308 4.350 0.000 0.000 0.189 35 E C 1.956 178.551 176.600 -0.008 0.000 0.974 35 E CA 1.576 57.997 56.400 0.035 0.000 0.808 35 E CB -0.260 29.477 29.700 0.063 0.000 0.768 35 E HN 0.369 nan 8.360 nan 0.000 0.453 36 S N -0.624 115.028 115.700 -0.079 0.000 2.787 36 S HA 0.105 4.575 4.470 0.000 0.000 0.255 36 S C 0.430 174.964 174.600 -0.111 0.000 1.051 36 S CA 0.175 58.343 58.200 -0.054 0.000 1.124 36 S CB 0.216 63.419 63.200 0.005 0.000 1.104 36 S HN 0.083 nan 8.310 nan 0.000 0.623 37 N N 1.146 119.672 118.700 -0.289 0.000 2.735 37 N HA -0.223 4.517 4.740 0.000 0.000 0.248 37 N C -0.432 174.942 175.510 -0.228 0.000 1.083 37 N CA 0.878 53.681 53.050 -0.412 0.000 0.703 37 N CB -2.406 35.959 38.487 -0.204 0.000 1.005 37 N HN 0.557 nan 8.380 nan 0.000 0.550 38 F N -3.898 116.023 119.950 -0.048 0.000 2.953 38 F HA -0.274 4.253 4.527 0.000 0.000 0.292 38 F C 0.792 176.656 175.800 0.106 0.000 0.747 38 F CA 0.777 58.792 58.000 0.024 0.000 1.222 38 F CB -2.145 36.897 39.000 0.070 0.000 1.457 38 F HN 0.458 nan 8.300 nan 0.000 0.383 39 N N 0.965 119.786 118.700 0.202 0.000 2.439 39 N HA 0.287 5.027 4.740 0.000 0.000 0.249 39 N C 1.155 176.755 175.510 0.149 0.000 1.003 39 N CA 0.595 53.740 53.050 0.160 0.000 0.942 39 N CB 1.096 39.635 38.487 0.088 0.000 1.115 39 N HN 0.214 nan 8.380 nan 0.000 0.505 40 T N 0.570 115.235 114.554 0.184 0.000 3.007 40 T HA -0.099 4.252 4.350 0.000 0.000 0.270 40 T C 0.848 175.618 174.700 0.117 0.000 1.107 40 T CA 1.049 63.245 62.100 0.160 0.000 1.118 40 T CB 0.009 68.992 68.868 0.192 0.000 0.889 40 T HN 0.410 nan 8.240 nan 0.000 0.506 41 Q N 0.744 120.602 119.800 0.097 0.000 2.319 41 Q HA 0.493 4.833 4.340 0.000 0.000 0.202 41 Q C 0.880 176.921 176.000 0.070 0.000 0.896 41 Q CA 0.099 55.952 55.803 0.084 0.000 0.942 41 Q CB 0.100 28.877 28.738 0.064 0.000 1.083 41 Q HN 0.729 nan 8.270 nan 0.000 0.510 42 A N 1.998 124.856 122.820 0.063 0.000 2.511 42 A HA 0.333 4.653 4.320 0.000 0.000 0.242 42 A C 0.462 178.050 177.584 0.007 0.000 1.069 42 A CA 0.425 52.482 52.037 0.033 0.000 0.763 42 A CB 0.012 19.031 19.000 0.032 0.000 1.001 42 A HN 0.253 nan 8.150 nan 0.000 0.498 43 T N -0.213 114.315 114.554 -0.044 0.000 2.903 43 T HA 0.639 4.990 4.350 0.000 0.000 0.299 43 T C -0.918 173.707 174.700 -0.126 0.000 1.093 43 T CA -0.889 61.118 62.100 -0.155 0.000 1.002 43 T CB 1.623 70.359 68.868 -0.220 0.000 1.127 43 T HN 0.686 nan 8.240 nan 0.000 0.488 44 N N 0.390 118.991 118.700 -0.165 0.000 2.519 44 N HA 0.310 5.050 4.740 0.000 0.000 0.291 44 N C -0.964 174.485 175.510 -0.100 0.000 1.107 44 N CA -0.618 52.378 53.050 -0.091 0.000 0.904 44 N CB 1.971 40.435 38.487 -0.038 0.000 1.500 44 N HN 0.781 nan 8.380 nan 0.000 0.510 45 R N 2.961 123.417 120.500 -0.073 0.000 2.389 45 R HA 0.313 4.653 4.340 0.000 0.000 0.295 45 R C -0.677 175.613 176.300 -0.017 0.000 1.075 45 R CA -0.242 55.828 56.100 -0.049 0.000 1.005 45 R CB 0.282 30.562 30.300 -0.033 0.000 0.987 45 R HN 0.585 nan 8.270 nan 0.000 0.452 46 N N 1.343 120.043 118.700 0.000 0.000 2.477 46 N HA 0.066 4.807 4.740 0.000 0.000 0.284 46 N C 0.837 176.358 175.510 0.018 0.000 1.182 46 N CA -0.099 52.962 53.050 0.018 0.000 0.949 46 N CB 1.708 40.218 38.487 0.040 0.000 1.204 46 N HN 0.691 nan 8.380 nan 0.000 0.526 47 T N -2.358 112.208 114.554 0.021 0.000 2.803 47 T HA -0.209 4.141 4.350 0.000 0.000 0.269 47 T C 0.916 175.626 174.700 0.016 0.000 1.052 47 T CA 1.362 63.472 62.100 0.017 0.000 1.136 47 T CB -0.311 68.568 68.868 0.018 0.000 0.864 47 T HN 0.629 nan 8.240 nan 0.000 0.467 48 D N 1.296 121.710 120.400 0.023 0.000 2.352 48 D HA 0.196 4.836 4.640 0.000 0.000 0.232 48 D C 1.629 177.932 176.300 0.006 0.000 1.055 48 D CA 0.617 54.626 54.000 0.015 0.000 0.891 48 D CB -0.843 39.972 40.800 0.024 0.000 0.897 48 D HN 0.671 nan 8.370 nan 0.000 0.529 49 G N 0.025 108.831 108.800 0.011 0.000 2.199 49 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 49 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 49 G C 0.441 175.354 174.900 0.022 0.000 0.982 49 G CA 0.501 45.607 45.100 0.010 0.000 0.632 49 G HN 0.832 nan 8.290 nan 0.000 0.529 50 S N -0.635 115.084 115.700 0.031 0.000 2.681 50 S HA 0.816 5.286 4.470 0.000 0.000 0.270 50 S C -0.073 174.562 174.600 0.059 0.000 1.209 50 S CA 0.563 58.800 58.200 0.062 0.000 0.988 50 S CB 2.266 65.511 63.200 0.075 0.000 1.006 50 S HN 0.702 nan 8.310 nan 0.000 0.558 51 T N 1.156 115.765 114.554 0.092 0.000 2.909 51 T HA 0.477 4.827 4.350 0.000 0.000 0.299 51 T C -1.749 172.923 174.700 -0.048 0.000 1.073 51 T CA -0.666 61.394 62.100 -0.067 0.000 0.999 51 T CB 1.512 70.222 68.868 -0.264 0.000 1.098 51 T HN 0.619 nan 8.240 nan 0.000 0.477 52 D N 1.437 121.758 120.400 -0.131 0.000 2.198 52 D HA 0.444 5.085 4.640 0.000 0.000 0.245 52 D C -0.951 175.266 176.300 -0.139 0.000 1.079 52 D CA 0.062 54.071 54.000 0.015 0.000 0.854 52 D CB 0.784 41.618 40.800 0.056 0.000 1.148 52 D HN 0.373 nan 8.370 nan 0.000 0.456 53 Y N 0.590 120.954 120.300 0.108 0.000 2.393 53 Y HA 0.528 5.078 4.550 0.000 0.000 0.341 53 Y C 1.188 177.141 175.900 0.089 0.000 0.988 53 Y CA -0.422 57.732 58.100 0.090 0.000 1.078 53 Y CB 1.990 40.500 38.460 0.084 0.000 1.203 53 Y HN 0.619 nan 8.280 nan 0.000 0.453 54 G N 1.794 110.726 108.800 0.219 0.000 2.693 54 G HA2 -0.316 3.645 3.960 0.000 0.000 0.226 54 G HA3 -0.316 3.645 3.960 0.000 0.000 0.226 54 G C 0.536 175.502 174.900 0.109 0.000 1.354 54 G CA -0.042 45.150 45.100 0.153 0.000 0.873 54 G HN 0.799 nan 8.290 nan 0.000 0.562 55 I N -0.239 120.380 120.570 0.082 0.000 2.315 55 I HA -0.040 4.130 4.170 0.000 0.000 0.251 55 I C 2.003 178.130 176.117 0.016 0.000 1.125 55 I CA 2.046 63.373 61.300 0.045 0.000 1.392 55 I CB -0.158 37.836 38.000 -0.009 0.000 1.065 55 I HN 0.412 nan 8.210 nan 0.000 0.424 56 L N 0.557 121.810 121.223 0.049 0.000 2.910 56 L HA 0.238 4.579 4.340 0.000 0.000 0.252 56 L C 0.057 177.111 176.870 0.306 0.000 1.195 56 L CA -0.222 54.666 54.840 0.079 0.000 1.003 56 L CB -0.024 42.045 42.059 0.017 0.000 1.328 56 L HN 0.131 nan 8.230 nan 0.000 0.540 57 Q N 1.292 121.222 119.800 0.216 0.000 2.431 57 Q HA -0.190 4.150 4.340 0.000 0.000 0.344 57 Q C -0.126 176.033 176.000 0.265 0.000 1.384 57 Q CA 1.041 56.976 55.803 0.221 0.000 0.984 57 Q CB -1.528 27.325 28.738 0.191 0.000 1.204 57 Q HN 0.522 nan 8.270 nan 0.000 0.392 58 I N 1.129 121.866 120.570 0.278 0.000 2.471 58 I HA 0.010 4.181 4.170 0.000 0.000 0.286 58 I C 1.110 177.442 176.117 0.358 0.000 1.079 58 I CA -0.230 61.223 61.300 0.256 0.000 1.398 58 I CB 0.494 38.620 38.000 0.210 0.000 1.403 58 I HN 0.159 nan 8.210 nan 0.000 0.530 59 N N 3.511 122.458 118.700 0.412 0.000 2.513 59 N HA -0.015 4.725 4.740 0.000 0.000 0.268 59 N C 1.043 176.790 175.510 0.395 0.000 1.180 59 N CA 0.060 53.360 53.050 0.418 0.000 0.948 59 N CB 0.899 39.645 38.487 0.432 0.000 1.083 59 N HN 0.594 nan 8.380 nan 0.000 0.455 60 S N 2.686 118.579 115.700 0.323 0.000 2.603 60 S HA -0.018 4.452 4.470 0.000 0.000 0.220 60 S C 1.626 176.264 174.600 0.064 0.000 0.967 60 S CA 0.167 58.496 58.200 0.214 0.000 0.920 60 S CB -0.051 63.324 63.200 0.292 0.000 0.773 60 S HN 0.715 nan 8.310 nan 0.000 0.529 61 R N -0.569 119.948 120.500 0.028 0.000 2.156 61 R HA 0.195 4.535 4.340 0.000 0.000 0.207 61 R C 1.134 177.146 176.300 -0.480 0.000 1.040 61 R CA 0.830 56.795 56.100 -0.225 0.000 1.013 61 R CB -0.037 30.108 30.300 -0.259 0.000 0.931 61 R HN 0.537 nan 8.270 nan 0.000 0.465 62 W N -1.862 119.263 121.300 -0.292 0.000 2.893 62 W HA 0.271 4.931 4.660 0.000 0.000 0.253 62 W C 1.177 177.210 176.519 -0.811 0.000 1.171 62 W CA -0.465 56.472 57.345 -0.680 0.000 1.480 62 W CB -0.205 28.602 29.460 -1.088 0.000 0.963 62 W HN 0.004 nan 8.180 nan 0.000 0.637 63 W N -0.134 121.286 121.300 0.201 0.000 2.699 63 W HA 0.209 4.869 4.660 0.000 0.000 0.267 63 W C 0.899 177.450 176.519 0.053 0.000 1.182 63 W CA 0.351 57.761 57.345 0.108 0.000 1.453 63 W CB -0.639 28.871 29.460 0.084 0.000 1.054 63 W HN -0.329 nan 8.180 nan 0.000 0.595 64 c N 0.011 118.748 118.600 0.228 0.000 2.719 64 c HA 0.691 5.261 4.570 0.000 0.000 0.327 64 c C -0.416 173.679 174.090 0.008 0.000 1.238 64 c CA -1.286 55.096 56.329 0.089 0.000 1.727 64 c CB 0.928 43.457 42.510 0.033 0.000 2.256 64 c HN 0.226 nan 8.230 nan 0.000 0.489 65 N N 0.934 119.612 118.700 -0.037 0.000 2.437 65 N HA 0.413 5.153 4.740 0.000 0.000 0.259 65 N C 0.016 175.472 175.510 -0.090 0.000 0.983 65 N CA -0.127 52.892 53.050 -0.051 0.000 0.937 65 N CB 0.955 39.418 38.487 -0.040 0.000 1.122 65 N HN 0.849 nan 8.380 nan 0.000 0.499 66 D N 2.249 122.608 120.400 -0.068 0.000 2.431 66 D HA 0.183 4.823 4.640 0.000 0.000 0.213 66 D C 1.057 177.352 176.300 -0.008 0.000 1.130 66 D CA 0.069 54.030 54.000 -0.066 0.000 0.834 66 D CB -0.442 40.352 40.800 -0.010 0.000 0.985 66 D HN 0.675 nan 8.370 nan 0.000 0.504 67 G N 1.275 110.066 108.800 -0.015 0.000 2.180 67 G HA2 -0.387 3.573 3.960 0.000 0.000 0.263 67 G HA3 -0.387 3.573 3.960 0.000 0.000 0.263 67 G C 0.956 175.858 174.900 0.003 0.000 0.989 67 G CA 0.551 45.645 45.100 -0.009 0.000 0.692 67 G HN 0.490 nan 8.290 nan 0.000 0.526 68 R N -0.837 119.674 120.500 0.018 0.000 2.549 68 R HA 0.170 4.510 4.340 0.000 0.000 0.361 68 R C -0.220 176.090 176.300 0.017 0.000 0.969 68 R CA 0.225 56.338 56.100 0.022 0.000 1.158 68 R CB 0.847 31.174 30.300 0.045 0.000 1.456 68 R HN 0.271 nan 8.270 nan 0.000 0.540 69 T N 3.086 117.644 114.554 0.006 0.000 2.758 69 T HA 0.331 4.681 4.350 0.000 0.000 0.285 69 T C -2.543 172.125 174.700 -0.053 0.000 0.981 69 T CA -1.596 60.496 62.100 -0.012 0.000 0.965 69 T CB 2.058 70.925 68.868 -0.001 0.000 0.927 69 T HN -0.160 nan 8.240 nan 0.000 0.448 70 P HA 0.305 nan 4.420 nan 0.000 0.268 70 P C 1.011 178.233 177.300 -0.130 0.000 1.204 70 P CA 0.474 63.527 63.100 -0.078 0.000 0.768 70 P CB 0.385 32.049 31.700 -0.060 0.000 0.842 71 G N 1.790 110.503 108.800 -0.145 0.000 2.179 71 G HA2 -0.275 3.685 3.960 0.000 0.000 0.257 71 G HA3 -0.275 3.685 3.960 0.000 0.000 0.257 71 G C 0.492 175.217 174.900 -0.293 0.000 1.010 71 G CA 0.257 45.228 45.100 -0.215 0.000 0.736 71 G HN 0.758 nan 8.290 nan 0.000 0.513 72 S N -0.836 114.731 115.700 -0.221 0.000 2.552 72 S HA 0.408 4.878 4.470 0.000 0.000 0.289 72 S C 1.629 176.088 174.600 -0.235 0.000 1.304 72 S CA 0.719 58.784 58.200 -0.226 0.000 1.063 72 S CB 0.488 63.611 63.200 -0.130 0.000 0.848 72 S HN 0.511 nan 8.310 nan 0.000 0.499 73 R N 2.672 123.009 120.500 -0.271 0.000 2.369 73 R HA 0.254 4.594 4.340 0.000 0.000 0.210 73 R C 0.406 176.627 176.300 -0.132 0.000 0.881 73 R CA 0.220 56.190 56.100 -0.218 0.000 1.031 73 R CB -0.229 29.899 30.300 -0.287 0.000 1.184 73 R HN 0.930 nan 8.270 nan 0.000 0.581 74 N N 1.598 120.232 118.700 -0.109 0.000 2.705 74 N HA -0.188 4.553 4.740 0.000 0.000 0.255 74 N C 0.473 175.990 175.510 0.012 0.000 1.008 74 N CA -0.345 52.688 53.050 -0.028 0.000 0.742 74 N CB -0.498 37.976 38.487 -0.022 0.000 0.906 74 N HN 0.240 nan 8.380 nan 0.000 0.541 75 L N -0.967 120.252 121.223 -0.007 0.000 2.187 75 L HA -0.212 4.128 4.340 0.000 0.000 0.213 75 L C 2.109 179.112 176.870 0.223 0.000 1.100 75 L CA 1.200 56.082 54.840 0.070 0.000 0.765 75 L CB -0.177 41.833 42.059 -0.082 0.000 0.904 75 L HN 0.580 nan 8.230 nan 0.000 0.437 76 c N -0.068 118.700 118.600 0.279 0.000 2.697 76 c HA 0.117 4.687 4.570 0.000 0.000 0.267 76 c C 0.912 175.075 174.090 0.122 0.000 1.278 76 c CA -0.670 55.796 56.329 0.228 0.000 1.708 76 c CB -1.406 41.253 42.510 0.248 0.000 1.860 76 c HN 0.605 nan 8.230 nan 0.000 0.589 77 N N 0.762 119.516 118.700 0.090 0.000 2.705 77 N HA -0.209 4.531 4.740 0.000 0.000 0.255 77 N C -0.800 174.733 175.510 0.038 0.000 1.008 77 N CA 0.981 54.060 53.050 0.049 0.000 0.742 77 N CB -0.963 37.551 38.487 0.045 0.000 0.906 77 N HN 0.559 nan 8.380 nan 0.000 0.541 78 I N -0.427 120.164 120.570 0.036 0.000 2.775 78 I HA 0.409 4.579 4.170 0.000 0.000 0.295 78 I C -2.425 173.685 176.117 -0.011 0.000 1.287 78 I CA -1.950 59.359 61.300 0.016 0.000 1.029 78 I CB 2.546 40.562 38.000 0.027 0.000 1.282 78 I HN -0.164 nan 8.210 nan 0.000 0.426 79 P HA 0.160 nan 4.420 nan 0.000 0.279 79 P C 0.542 177.764 177.300 -0.130 0.000 1.239 79 P CA -0.059 62.997 63.100 -0.073 0.000 0.789 79 P CB 1.037 32.703 31.700 -0.058 0.000 0.933 80 c N 1.829 120.277 118.600 -0.253 0.000 2.410 80 c HA -0.135 4.436 4.570 0.000 0.000 0.281 80 c C 2.979 176.837 174.090 -0.387 0.000 1.318 80 c CA 1.783 57.818 56.329 -0.491 0.000 1.776 80 c CB -1.903 39.880 42.510 -1.212 0.000 1.942 80 c HN 0.717 nan 8.230 nan 0.000 0.508 81 S N 1.980 117.535 115.700 -0.240 0.000 2.400 81 S HA -0.140 4.331 4.470 0.000 0.000 0.232 81 S C 1.904 176.480 174.600 -0.040 0.000 1.025 81 S CA 1.409 59.551 58.200 -0.095 0.000 0.993 81 S CB -0.515 62.655 63.200 -0.050 0.000 0.808 81 S HN 0.660 nan 8.310 nan 0.000 0.478 82 A N 1.437 124.228 122.820 -0.047 0.000 2.121 82 A HA 0.291 4.611 4.320 0.000 0.000 0.218 82 A C 2.063 179.648 177.584 0.001 0.000 1.154 82 A CA 0.860 52.888 52.037 -0.015 0.000 0.679 82 A CB -0.639 18.352 19.000 -0.015 0.000 0.795 82 A HN 0.597 nan 8.150 nan 0.000 0.458 83 L N -1.254 119.969 121.223 -0.000 0.000 2.591 83 L HA 0.134 4.474 4.340 0.000 0.000 0.228 83 L C 0.882 177.805 176.870 0.089 0.000 1.133 83 L CA -0.075 54.792 54.840 0.044 0.000 0.880 83 L CB 0.023 42.123 42.059 0.067 0.000 1.033 83 L HN 0.201 nan 8.230 nan 0.000 0.450 84 L N -0.730 120.544 121.223 0.085 0.000 2.872 84 L HA 0.243 4.584 4.340 0.000 0.000 0.245 84 L C 0.821 177.740 176.870 0.080 0.000 1.211 84 L CA 0.341 55.249 54.840 0.113 0.000 1.013 84 L CB 0.150 42.296 42.059 0.144 0.000 1.326 84 L HN 0.007 nan 8.230 nan 0.000 0.525 85 S N -2.060 113.678 115.700 0.064 0.000 2.646 85 S HA 0.269 4.739 4.470 0.000 0.000 0.276 85 S C 1.401 176.045 174.600 0.074 0.000 1.222 85 S CA -0.259 57.974 58.200 0.055 0.000 1.014 85 S CB 1.355 64.579 63.200 0.039 0.000 0.991 85 S HN 0.238 nan 8.310 nan 0.000 0.533 86 S N 1.470 117.207 115.700 0.062 0.000 2.481 86 S HA 0.002 4.473 4.470 0.000 0.000 0.231 86 S C 0.340 175.012 174.600 0.120 0.000 0.996 86 S CA 0.390 58.634 58.200 0.073 0.000 0.942 86 S CB -0.261 62.941 63.200 0.003 0.000 0.768 86 S HN 0.794 nan 8.310 nan 0.000 0.520 87 D N 1.819 122.269 120.400 0.083 0.000 2.316 87 D HA 0.103 4.743 4.640 0.000 0.000 0.245 87 D C 1.046 177.364 176.300 0.031 0.000 1.171 87 D CA -0.459 53.589 54.000 0.080 0.000 0.856 87 D CB 0.516 41.352 40.800 0.060 0.000 1.090 87 D HN 0.327 nan 8.370 nan 0.000 0.476 88 I N 0.992 121.534 120.570 -0.047 0.000 3.564 88 I HA -0.045 4.126 4.170 0.000 0.000 0.294 88 I C 1.197 177.135 176.117 -0.298 0.000 1.289 88 I CA -0.125 61.047 61.300 -0.212 0.000 1.325 88 I CB -0.276 37.485 38.000 -0.399 0.000 1.039 88 I HN 0.106 nan 8.210 nan 0.000 0.474 89 T N 2.205 116.660 114.554 -0.164 0.000 2.597 89 T HA -0.283 4.067 4.350 0.000 0.000 0.267 89 T C 2.126 176.796 174.700 -0.051 0.000 1.053 89 T CA 2.445 64.533 62.100 -0.020 0.000 1.165 89 T CB -0.369 68.565 68.868 0.111 0.000 0.863 89 T HN 0.663 nan 8.240 nan 0.000 0.427 90 A N 0.884 123.683 122.820 -0.035 0.000 1.930 90 A HA -0.065 4.255 4.320 0.000 0.000 0.217 90 A C 2.634 180.190 177.584 -0.047 0.000 1.175 90 A CA 1.933 53.954 52.037 -0.028 0.000 0.627 90 A CB -0.803 18.192 19.000 -0.008 0.000 0.815 90 A HN 0.437 nan 8.150 nan 0.000 0.443 91 S N -0.528 115.132 115.700 -0.067 0.000 2.368 91 S HA -0.115 4.355 4.470 0.000 0.000 0.225 91 S C 1.900 176.422 174.600 -0.129 0.000 1.030 91 S CA 1.407 59.568 58.200 -0.065 0.000 0.999 91 S CB -0.359 62.801 63.200 -0.066 0.000 0.844 91 S HN 0.353 nan 8.310 nan 0.000 0.459 92 V N 2.854 122.639 119.914 -0.215 0.000 2.358 92 V HA -0.157 3.963 4.120 0.000 0.000 0.246 92 V C 2.111 178.047 176.094 -0.263 0.000 1.047 92 V CA 1.505 63.620 62.300 -0.307 0.000 1.035 92 V CB -0.822 30.792 31.823 -0.349 0.000 0.658 92 V HN 0.404 nan 8.190 nan 0.000 0.452 93 N N -0.345 118.258 118.700 -0.161 0.000 2.069 93 N HA -0.207 4.533 4.740 0.000 0.000 0.191 93 N C 1.884 177.334 175.510 -0.100 0.000 1.031 93 N CA 1.895 54.871 53.050 -0.123 0.000 0.852 93 N CB -0.964 37.491 38.487 -0.055 0.000 1.018 93 N HN 0.567 nan 8.380 nan 0.000 0.423 94 c N 0.861 119.422 118.600 -0.066 0.000 2.446 94 c HA 0.168 4.738 4.570 0.000 0.000 0.277 94 c C 2.752 176.786 174.090 -0.093 0.000 1.275 94 c CA 0.915 57.222 56.329 -0.037 0.000 1.727 94 c CB -1.264 41.252 42.510 0.010 0.000 2.010 94 c HN 0.468 nan 8.230 nan 0.000 0.486 95 A N 0.359 123.142 122.820 -0.062 0.000 1.940 95 A HA -0.203 4.118 4.320 0.000 0.000 0.219 95 A C 2.208 179.805 177.584 0.022 0.000 1.176 95 A CA 1.907 54.001 52.037 0.095 0.000 0.631 95 A CB -0.582 18.418 19.000 -0.001 0.000 0.814 95 A HN 0.770 nan 8.150 nan 0.000 0.446 96 K N -0.560 119.715 120.400 -0.209 0.000 2.097 96 K HA -0.138 4.183 4.320 0.000 0.000 0.205 96 K C 2.189 178.836 176.600 0.077 0.000 1.050 96 K CA 1.571 57.711 56.287 -0.245 0.000 0.938 96 K CB -0.115 32.006 32.500 -0.631 0.000 0.718 96 K HN 0.517 nan 8.250 nan 0.000 0.442 97 K N 1.285 121.694 120.400 0.015 0.000 2.103 97 K HA -0.065 4.255 4.320 0.000 0.000 0.204 97 K C 1.983 178.591 176.600 0.012 0.000 1.052 97 K CA 0.894 57.226 56.287 0.075 0.000 0.945 97 K CB 0.028 32.588 32.500 0.099 0.000 0.722 97 K HN 0.025 nan 8.250 nan 0.000 0.443 98 I N 0.412 120.831 120.570 -0.252 0.000 2.163 98 I HA -0.253 3.917 4.170 0.000 0.000 0.243 98 I C 2.198 178.193 176.117 -0.204 0.000 1.085 98 I CA 0.986 61.904 61.300 -0.637 0.000 1.347 98 I CB -0.199 37.105 38.000 -1.160 0.000 1.044 98 I HN 0.043 nan 8.210 nan 0.000 0.408 99 V N -0.090 119.851 119.914 0.045 0.000 3.305 99 V HA -0.134 3.986 4.120 0.000 0.000 0.269 99 V C 1.995 178.219 176.094 0.217 0.000 1.157 99 V CA 1.551 63.961 62.300 0.183 0.000 1.157 99 V CB -0.127 31.952 31.823 0.426 0.000 0.772 99 V HN 0.336 nan 8.190 nan 0.000 0.498 100 S N -0.275 115.542 115.700 0.196 0.000 2.593 100 S HA 0.047 4.517 4.470 0.000 0.000 0.217 100 S C 0.491 175.164 174.600 0.123 0.000 0.966 100 S CA 0.107 58.407 58.200 0.167 0.000 0.914 100 S CB -0.183 63.125 63.200 0.179 0.000 0.776 100 S HN 0.832 nan 8.310 nan 0.000 0.523 101 D N -0.238 120.230 120.400 0.114 0.000 2.277 101 D HA 0.472 5.113 4.640 0.000 0.000 0.250 101 D C 1.475 177.821 176.300 0.077 0.000 1.032 101 D CA -0.136 53.925 54.000 0.101 0.000 0.947 101 D CB 0.887 41.764 40.800 0.129 0.000 1.159 101 D HN -0.012 nan 8.370 nan 0.000 0.460 102 G N 1.571 110.407 108.800 0.059 0.000 2.499 102 G HA2 -0.285 3.675 3.960 0.000 0.000 0.221 102 G HA3 -0.285 3.675 3.960 0.000 0.000 0.221 102 G C 1.190 176.120 174.900 0.051 0.000 1.109 102 G CA 0.364 45.494 45.100 0.051 0.000 0.749 102 G HN 0.556 nan 8.290 nan 0.000 0.568 103 N N 1.175 119.894 118.700 0.032 0.000 2.512 103 N HA 0.016 4.756 4.740 0.000 0.000 0.183 103 N C 1.885 177.410 175.510 0.024 0.000 1.073 103 N CA 0.887 53.946 53.050 0.015 0.000 0.911 103 N CB -0.017 38.449 38.487 -0.035 0.000 0.964 103 N HN 0.428 nan 8.380 nan 0.000 0.447 104 G N 1.816 110.644 108.800 0.046 0.000 2.594 104 G HA2 -0.359 3.601 3.960 0.000 0.000 0.297 104 G HA3 -0.359 3.601 3.960 0.000 0.000 0.297 104 G C 0.771 175.566 174.900 -0.175 0.000 1.273 104 G CA 0.488 45.627 45.100 0.065 0.000 0.974 104 G HN 0.274 nan 8.290 nan 0.000 0.552 105 M N 1.639 120.927 119.600 -0.519 0.000 2.686 105 M HA 0.032 4.512 4.480 0.000 0.000 0.246 105 M C 1.868 177.940 176.300 -0.379 0.000 1.096 105 M CA 0.449 55.274 55.300 -0.792 0.000 1.076 105 M CB -0.347 30.905 32.600 -2.248 0.000 1.504 105 M HN 0.443 nan 8.290 nan 0.000 0.524 106 N N 0.884 119.539 118.700 -0.076 0.000 2.573 106 N HA -0.044 4.696 4.740 0.000 0.000 0.187 106 N C 1.544 177.060 175.510 0.010 0.000 1.107 106 N CA 0.809 53.956 53.050 0.162 0.000 0.918 106 N CB 0.060 38.637 38.487 0.149 0.000 0.966 106 N HN 0.359 nan 8.380 nan 0.000 0.448 107 A N 0.038 122.731 122.820 -0.211 0.000 2.067 107 A HA -0.080 4.240 4.320 0.000 0.000 0.219 107 A C 0.627 177.949 177.584 -0.437 0.000 1.158 107 A CA 0.395 52.178 52.037 -0.423 0.000 0.661 107 A CB -0.146 18.370 19.000 -0.806 0.000 0.801 107 A HN 0.267 nan 8.150 nan 0.000 0.452 108 W N 0.532 121.797 121.300 -0.059 0.000 2.317 108 W HA 0.381 5.042 4.660 0.000 0.000 0.327 108 W C 0.638 177.227 176.519 0.117 0.000 1.036 108 W CA -0.922 56.428 57.345 0.009 0.000 1.419 108 W CB 0.810 30.239 29.460 -0.051 0.000 1.253 108 W HN -0.003 nan 8.180 nan 0.000 0.392 109 V N 3.704 123.746 119.914 0.213 0.000 2.287 109 V HA -0.348 3.773 4.120 0.000 0.000 0.248 109 V C 2.335 178.514 176.094 0.142 0.000 1.053 109 V CA 2.723 65.112 62.300 0.148 0.000 1.027 109 V CB -1.071 30.804 31.823 0.086 0.000 0.646 109 V HN 0.659 nan 8.190 nan 0.000 0.447 110 A N -0.936 121.987 122.820 0.171 0.000 1.933 110 A HA -0.285 4.035 4.320 0.000 0.000 0.218 110 A C 1.961 179.594 177.584 0.081 0.000 1.175 110 A CA 1.971 54.077 52.037 0.115 0.000 0.628 110 A CB -0.908 18.192 19.000 0.166 0.000 0.814 110 A HN 0.767 nan 8.150 nan 0.000 0.444 111 W N 0.501 121.807 121.300 0.009 0.000 2.358 111 W HA -0.154 4.506 4.660 0.000 0.000 0.303 111 W C 2.357 178.833 176.519 -0.072 0.000 1.208 111 W CA 1.900 59.208 57.345 -0.062 0.000 1.274 111 W CB -0.190 29.224 29.460 -0.075 0.000 1.138 111 W HN 0.271 nan 8.180 nan 0.000 0.515 112 R N 0.208 120.748 120.500 0.067 0.000 2.081 112 R HA -0.164 4.176 4.340 0.000 0.000 0.235 112 R C 1.848 177.978 176.300 -0.283 0.000 1.131 112 R CA 2.133 58.130 56.100 -0.170 0.000 0.960 112 R CB -0.638 29.732 30.300 0.116 0.000 0.856 112 R HN 0.370 nan 8.270 nan 0.000 0.436 113 N N -0.883 117.702 118.700 -0.192 0.000 2.376 113 N HA -0.028 4.713 4.740 0.000 0.000 0.177 113 N C 1.010 176.330 175.510 -0.318 0.000 1.024 113 N CA 0.403 53.328 53.050 -0.207 0.000 0.893 113 N CB 0.338 38.747 38.487 -0.130 0.000 0.980 113 N HN 0.075 nan 8.380 nan 0.000 0.439 114 R N -0.841 119.390 120.500 -0.448 0.000 2.469 114 R HA 0.305 4.645 4.340 0.000 0.000 0.250 114 R C 0.846 176.784 176.300 -0.604 0.000 0.909 114 R CA 0.195 55.892 56.100 -0.671 0.000 1.050 114 R CB -0.081 29.426 30.300 -1.322 0.000 1.256 114 R HN 0.249 nan 8.270 nan 0.000 0.550 115 c N 0.700 118.946 118.600 -0.590 0.000 2.341 115 c HA 0.244 4.814 4.570 0.000 0.000 0.372 115 c C 1.206 174.915 174.090 -0.636 0.000 1.430 115 c CA -0.425 55.578 56.329 -0.544 0.000 2.316 115 c CB 0.238 42.389 42.510 -0.599 0.000 2.416 115 c HN 0.259 nan 8.230 nan 0.000 0.583 116 K N 1.187 120.927 120.400 -1.101 0.000 2.466 116 K HA 0.312 4.632 4.320 0.000 0.000 0.278 116 K C 1.087 177.450 176.600 -0.396 0.000 1.048 116 K CA 1.260 57.025 56.287 -0.870 0.000 1.088 116 K CB -0.236 31.616 32.500 -1.079 0.000 0.884 116 K HN 0.688 nan 8.250 nan 0.000 0.478 117 G N 2.386 111.058 108.800 -0.215 0.000 2.195 117 G HA2 -0.286 3.674 3.960 0.000 0.000 0.246 117 G HA3 -0.286 3.674 3.960 0.000 0.000 0.246 117 G C 0.180 175.029 174.900 -0.085 0.000 0.984 117 G CA 0.452 45.478 45.100 -0.123 0.000 0.633 117 G HN 0.838 nan 8.290 nan 0.000 0.525 118 T N -2.056 112.446 114.554 -0.087 0.000 2.923 118 T HA 0.555 4.906 4.350 0.000 0.000 0.281 118 T C -0.107 174.616 174.700 0.037 0.000 0.995 118 T CA 0.303 62.390 62.100 -0.022 0.000 0.985 118 T CB 2.015 70.882 68.868 -0.002 0.000 1.114 118 T HN 0.089 nan 8.240 nan 0.000 0.548 119 D N 1.222 121.660 120.400 0.063 0.000 2.600 119 D HA 0.106 4.746 4.640 0.000 0.000 0.226 119 D C 1.664 178.061 176.300 0.161 0.000 1.119 119 D CA -0.326 53.721 54.000 0.080 0.000 1.051 119 D CB -0.500 40.324 40.800 0.041 0.000 1.106 119 D HN 0.520 nan 8.370 nan 0.000 0.491 120 V N 1.245 121.284 119.914 0.207 0.000 2.688 120 V HA -0.248 3.872 4.120 0.000 0.000 0.256 120 V C 2.074 178.370 176.094 0.337 0.000 1.084 120 V CA 1.551 64.061 62.300 0.350 0.000 1.103 120 V CB -0.844 31.134 31.823 0.259 0.000 0.688 120 V HN 0.349 nan 8.190 nan 0.000 0.480 121 Q N 1.853 121.773 119.800 0.200 0.000 2.226 121 Q HA -0.025 4.315 4.340 0.000 0.000 0.204 121 Q C 2.097 178.170 176.000 0.122 0.000 0.975 121 Q CA 2.078 57.974 55.803 0.155 0.000 0.866 121 Q CB -0.865 27.933 28.738 0.099 0.000 0.915 121 Q HN 0.738 nan 8.270 nan 0.000 0.440 122 A N -0.833 122.027 122.820 0.068 0.000 2.070 122 A HA -0.146 4.174 4.320 0.000 0.000 0.220 122 A C 1.504 178.998 177.584 -0.151 0.000 1.159 122 A CA 1.156 53.147 52.037 -0.077 0.000 0.656 122 A CB -1.070 17.825 19.000 -0.175 0.000 0.800 122 A HN 0.646 nan 8.150 nan 0.000 0.453 123 W N -0.014 121.339 121.300 0.088 0.000 2.699 123 W HA 0.109 4.769 4.660 0.000 0.000 0.249 123 W C 1.633 178.199 176.519 0.079 0.000 1.280 123 W CA 0.893 58.300 57.345 0.104 0.000 1.345 123 W CB -0.079 29.465 29.460 0.140 0.000 1.128 123 W HN 0.518 nan 8.180 nan 0.000 0.642 124 I N -2.800 117.895 120.570 0.209 0.000 4.154 124 I HA 0.345 4.516 4.170 0.000 0.000 0.334 124 I C 1.017 177.178 176.117 0.074 0.000 1.371 124 I CA -0.536 60.849 61.300 0.141 0.000 1.110 124 I CB -0.270 37.816 38.000 0.143 0.000 1.085 124 I HN -0.334 nan 8.210 nan 0.000 0.398 125 R N 2.148 122.674 120.500 0.043 0.000 2.539 125 R HA 0.400 4.740 4.340 0.000 0.000 0.275 125 R C 1.065 177.364 176.300 -0.001 0.000 1.077 125 R CA 1.100 57.209 56.100 0.014 0.000 1.097 125 R CB 0.652 30.946 30.300 -0.009 0.000 1.018 125 R HN 0.473 nan 8.270 nan 0.000 0.483 126 G N 2.086 110.886 108.800 0.001 0.000 2.160 126 G HA2 -0.263 3.697 3.960 0.000 0.000 0.251 126 G HA3 -0.263 3.697 3.960 0.000 0.000 0.251 126 G C -0.429 174.474 174.900 0.004 0.000 1.008 126 G CA 0.113 45.211 45.100 -0.003 0.000 0.724 126 G HN 0.614 nan 8.290 nan 0.000 0.514 127 c N 0.421 119.029 118.600 0.014 0.000 2.507 127 c HA 0.724 5.294 4.570 0.000 0.000 0.319 127 c C 0.478 174.578 174.090 0.017 0.000 1.208 127 c CA -1.468 54.871 56.329 0.017 0.000 1.619 127 c CB 1.607 44.134 42.510 0.028 0.000 2.230 127 c HN 0.447 nan 8.230 nan 0.000 0.492 128 R N 2.915 123.423 120.500 0.014 0.000 2.248 128 R HA 0.465 4.805 4.340 0.000 0.000 0.337 128 R C -0.393 175.917 176.300 0.016 0.000 1.085 128 R CA 0.144 56.252 56.100 0.013 0.000 0.934 128 R CB -0.024 30.282 30.300 0.010 0.000 1.034 128 R HN 0.668 nan 8.270 nan 0.000 0.465 129 L N 0.000 121.234 121.223 0.019 0.000 2.949 129 L HA 0.000 4.340 4.340 0.000 0.000 0.249 129 L CA 0.000 54.852 54.840 0.021 0.000 0.813 129 L CB 0.000 42.075 42.059 0.027 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502