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 1lji_1_B 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 0.007 0.000 0.988 1 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 1 K CB 0.000 32.395 32.500 -0.176 0.000 1.064 2 V N 4.709 124.606 119.914 -0.028 0.000 2.334 2 V HA 0.435 4.555 4.120 -0.000 0.000 0.281 2 V C -0.401 175.705 176.094 0.020 0.000 1.016 2 V CA -0.605 61.744 62.300 0.082 0.000 0.832 2 V CB 0.448 32.320 31.823 0.082 0.000 0.999 2 V HN 0.554 nan 8.190 nan 0.000 0.439 3 F N 2.497 122.470 119.950 0.038 0.000 2.410 3 F HA 0.572 5.098 4.527 -0.001 0.000 0.334 3 F C 1.302 177.004 175.800 -0.163 0.000 1.134 3 F CA 0.426 58.378 58.000 -0.080 0.000 1.227 3 F CB 0.826 39.725 39.000 -0.168 0.000 1.194 3 F HN 0.540 nan 8.300 nan 0.000 0.571 4 G N 1.566 110.373 108.800 0.011 0.000 2.448 4 G HA2 0.240 4.200 3.960 -0.000 0.000 0.285 4 G HA3 0.240 4.200 3.960 -0.000 0.000 0.285 4 G C 0.738 175.479 174.900 -0.265 0.000 1.176 4 G CA -0.595 44.465 45.100 -0.065 0.000 0.852 4 G HN 0.779 nan 8.290 nan 0.000 0.530 5 R N 0.355 120.679 120.500 -0.294 0.000 2.094 5 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 5 R C 2.235 178.421 176.300 -0.189 0.000 1.137 5 R CA 2.367 58.247 56.100 -0.367 0.000 0.943 5 R CB -0.592 29.739 30.300 0.052 0.000 0.850 5 R HN 0.539 nan 8.270 nan 0.000 0.433 6 c N 0.350 118.911 118.600 -0.065 0.000 2.446 6 c HA 0.021 4.591 4.570 -0.000 0.000 0.279 6 c C 2.465 176.543 174.090 -0.020 0.000 1.366 6 c CA 0.428 56.744 56.329 -0.022 0.000 1.763 6 c CB -0.663 41.849 42.510 0.004 0.000 1.929 6 c HN 0.647 nan 8.230 nan 0.000 0.509 7 E N 0.697 120.891 120.200 -0.010 0.000 2.072 7 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 7 E C 2.161 178.817 176.600 0.092 0.000 0.985 7 E CA 0.821 57.264 56.400 0.072 0.000 0.801 7 E CB -0.169 29.602 29.700 0.120 0.000 0.750 7 E HN 0.617 nan 8.360 nan 0.000 0.452 8 L N 0.300 121.498 121.223 -0.041 0.000 2.093 8 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 8 L C 2.469 179.215 176.870 -0.206 0.000 1.085 8 L CA 1.256 55.905 54.840 -0.318 0.000 0.755 8 L CB -0.447 41.282 42.059 -0.551 0.000 0.904 8 L HN 0.220 nan 8.230 nan 0.000 0.435 9 A N -0.041 122.709 122.820 -0.116 0.000 1.902 9 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 9 A C 2.434 180.003 177.584 -0.024 0.000 1.181 9 A CA 1.761 53.776 52.037 -0.038 0.000 0.623 9 A CB -0.751 18.257 19.000 0.014 0.000 0.818 9 A HN 0.542 nan 8.150 nan 0.000 0.443 10 A N -0.244 122.568 122.820 -0.012 0.000 1.902 10 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 10 A C 2.509 180.095 177.584 0.003 0.000 1.181 10 A CA 2.073 54.112 52.037 0.002 0.000 0.623 10 A CB -1.004 18.005 19.000 0.016 0.000 0.818 10 A HN 1.050 nan 8.150 nan 0.000 0.443 11 A N -0.456 122.368 122.820 0.007 0.000 1.902 11 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 11 A C 2.267 179.889 177.584 0.065 0.000 1.181 11 A CA 1.822 53.888 52.037 0.048 0.000 0.623 11 A CB -0.548 18.464 19.000 0.020 0.000 0.818 11 A HN 0.531 nan 8.150 nan 0.000 0.443 12 M N -0.964 118.598 119.600 -0.062 0.000 2.175 12 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 12 M C 2.251 178.505 176.300 -0.077 0.000 1.063 12 M CA 1.931 57.164 55.300 -0.110 0.000 1.119 12 M CB -0.301 32.196 32.600 -0.171 0.000 1.377 12 M HN 0.464 nan 8.290 nan 0.000 0.415 13 K N 0.557 120.931 120.400 -0.044 0.000 2.147 13 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 13 K C 1.991 178.560 176.600 -0.052 0.000 1.049 13 K CA 1.204 57.471 56.287 -0.035 0.000 0.936 13 K CB 0.077 32.572 32.500 -0.009 0.000 0.722 13 K HN 0.232 nan 8.250 nan 0.000 0.446 14 R N -0.717 119.747 120.500 -0.060 0.000 2.148 14 R HA -0.084 4.256 4.340 -0.000 0.000 0.227 14 R C 1.040 177.185 176.300 -0.259 0.000 1.103 14 R CA 1.186 57.200 56.100 -0.144 0.000 0.983 14 R CB -0.140 30.059 30.300 -0.168 0.000 0.874 14 R HN 0.377 nan 8.270 nan 0.000 0.451 15 H N -1.061 117.931 119.070 -0.131 0.000 2.538 15 H HA 0.186 4.742 4.556 -0.001 0.000 0.286 15 H C 0.765 175.971 175.328 -0.203 0.000 1.035 15 H CA 0.519 56.468 56.048 -0.165 0.000 1.169 15 H CB 0.639 30.280 29.762 -0.202 0.000 1.417 15 H HN 0.377 nan 8.280 nan 0.000 0.567 16 G N 0.816 109.559 108.800 -0.096 0.000 2.246 16 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.273 16 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.273 16 G C 0.778 175.587 174.900 -0.151 0.000 1.055 16 G CA 0.402 45.446 45.100 -0.092 0.000 0.851 16 G HN 0.367 nan 8.290 nan 0.000 0.500 17 L N 0.269 121.348 121.223 -0.238 0.000 2.477 17 L HA 0.335 4.675 4.340 -0.000 0.000 0.220 17 L C 1.273 178.053 176.870 -0.150 0.000 1.106 17 L CA 0.593 55.164 54.840 -0.449 0.000 0.851 17 L CB 0.111 41.676 42.059 -0.824 0.000 0.994 17 L HN 0.313 nan 8.230 nan 0.000 0.462 18 D N 0.296 120.695 120.400 -0.002 0.000 2.389 18 D HA -0.014 4.625 4.640 -0.000 0.000 0.263 18 D C 0.506 176.916 176.300 0.184 0.000 1.255 18 D CA 0.514 54.592 54.000 0.130 0.000 0.914 18 D CB -0.015 40.837 40.800 0.086 0.000 1.116 18 D HN 0.202 nan 8.370 nan 0.000 0.502 19 N N 1.812 120.682 118.700 0.283 0.000 2.782 19 N HA -0.298 4.442 4.740 -0.000 0.000 0.251 19 N C -0.938 174.721 175.510 0.248 0.000 1.101 19 N CA 0.399 53.592 53.050 0.238 0.000 0.764 19 N CB -1.829 36.735 38.487 0.129 0.000 1.122 19 N HN 0.477 nan 8.380 nan 0.000 0.561 20 Y N 2.041 122.473 120.300 0.221 0.000 2.650 20 Y HA 0.097 4.647 4.550 -0.001 0.000 0.331 20 Y C 1.001 177.069 175.900 0.280 0.000 1.165 20 Y CA 0.321 58.522 58.100 0.168 0.000 1.473 20 Y CB 0.197 38.688 38.460 0.052 0.000 1.224 20 Y HN 0.124 nan 8.280 nan 0.000 0.533 21 R N 4.047 124.356 120.500 -0.320 0.000 3.525 21 R HA -0.225 4.115 4.340 -0.000 0.000 0.276 21 R C 1.000 177.247 176.300 -0.089 0.000 1.116 21 R CA 0.817 56.796 56.100 -0.202 0.000 0.745 21 R CB -2.123 28.082 30.300 -0.159 0.000 1.185 21 R HN 1.341 nan 8.270 nan 0.000 0.454 22 G N -1.376 107.378 108.800 -0.077 0.000 2.179 22 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.260 22 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.260 22 G C -0.269 174.492 174.900 -0.232 0.000 0.977 22 G CA 0.513 45.513 45.100 -0.167 0.000 0.641 22 G HN 0.396 nan 8.290 nan 0.000 0.533 23 Y N 2.302 122.670 120.300 0.113 0.000 2.385 23 Y HA 0.533 5.083 4.550 -0.000 0.000 0.341 23 Y C 1.187 177.215 175.900 0.214 0.000 0.965 23 Y CA -0.485 57.663 58.100 0.080 0.000 1.180 23 Y CB 1.164 39.569 38.460 -0.091 0.000 1.139 23 Y HN 0.386 nan 8.280 nan 0.000 0.502 24 S N 2.580 118.439 115.700 0.264 0.000 2.573 24 S HA -0.026 4.444 4.470 -0.000 0.000 0.277 24 S C 1.233 176.038 174.600 0.343 0.000 1.346 24 S CA -0.735 57.618 58.200 0.255 0.000 1.034 24 S CB 0.754 64.063 63.200 0.181 0.000 0.879 24 S HN 0.764 nan 8.310 nan 0.000 0.528 25 L N 3.279 124.698 121.223 0.328 0.000 2.089 25 L HA 0.022 4.362 4.340 -0.000 0.000 0.213 25 L C 2.422 179.476 176.870 0.306 0.000 1.079 25 L CA 2.515 57.565 54.840 0.351 0.000 0.758 25 L CB -1.578 40.603 42.059 0.203 0.000 0.891 25 L HN 1.014 nan 8.230 nan 0.000 0.433 26 G N -0.808 108.145 108.800 0.254 0.000 2.469 26 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.220 26 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.220 26 G C 1.513 176.550 174.900 0.230 0.000 1.136 26 G CA 0.909 46.177 45.100 0.280 0.000 0.759 26 G HN 0.497 nan 8.290 nan 0.000 0.562 27 N N 0.269 119.065 118.700 0.160 0.000 2.084 27 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 27 N C 1.999 177.393 175.510 -0.193 0.000 1.030 27 N CA 1.322 54.403 53.050 0.053 0.000 0.849 27 N CB -0.329 38.100 38.487 -0.097 0.000 1.012 27 N HN 0.606 nan 8.380 nan 0.000 0.423 28 W N 1.128 122.386 121.300 -0.070 0.000 2.381 28 W HA -0.030 4.630 4.660 -0.001 0.000 0.301 28 W C 2.370 178.780 176.519 -0.181 0.000 1.205 28 W CA 0.085 57.296 57.345 -0.223 0.000 1.285 28 W CB -0.785 28.549 29.460 -0.210 0.000 1.133 28 W HN -0.191 nan 8.180 nan 0.000 0.521 29 V N -0.410 119.576 119.914 0.119 0.000 2.358 29 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 29 V C 2.184 178.180 176.094 -0.163 0.000 1.047 29 V CA 1.743 64.093 62.300 0.083 0.000 1.035 29 V CB -1.144 30.790 31.823 0.185 0.000 0.658 29 V HN 0.432 nan 8.190 nan 0.000 0.452 30 c N 0.313 118.690 118.600 -0.371 0.000 2.429 30 c HA -0.083 4.487 4.570 -0.000 0.000 0.277 30 c C 3.085 176.942 174.090 -0.389 0.000 1.262 30 c CA 0.822 56.658 56.329 -0.821 0.000 1.733 30 c CB -1.195 40.995 42.510 -0.533 0.000 2.010 30 c HN 0.584 nan 8.230 nan 0.000 0.483 31 A N 0.478 123.208 122.820 -0.151 0.000 1.883 31 A HA 0.052 4.371 4.320 -0.000 0.000 0.217 31 A C 2.493 179.959 177.584 -0.197 0.000 1.186 31 A CA 2.393 54.361 52.037 -0.115 0.000 0.624 31 A CB -1.260 17.513 19.000 -0.378 0.000 0.822 31 A HN 0.845 nan 8.150 nan 0.000 0.444 32 A N -0.092 122.602 122.820 -0.210 0.000 1.902 32 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 32 A C 2.061 179.403 177.584 -0.403 0.000 1.181 32 A CA 2.472 54.413 52.037 -0.159 0.000 0.623 32 A CB -0.449 18.576 19.000 0.042 0.000 0.818 32 A HN 0.501 nan 8.150 nan 0.000 0.443 33 K N -0.489 119.436 120.400 -0.791 0.000 2.020 33 K HA -0.137 4.182 4.320 -0.000 0.000 0.212 33 K C 1.258 177.245 176.600 -1.022 0.000 1.050 33 K CA 2.062 57.464 56.287 -1.475 0.000 0.929 33 K CB -0.666 30.742 32.500 -1.820 0.000 0.714 33 K HN 0.380 nan 8.250 nan 0.000 0.443 34 F N 0.860 120.560 119.950 -0.416 0.000 2.664 34 F HA 0.165 4.691 4.527 -0.001 0.000 0.296 34 F C 2.082 177.800 175.800 -0.136 0.000 1.125 34 F CA 0.428 58.287 58.000 -0.236 0.000 1.444 34 F CB 0.008 38.895 39.000 -0.188 0.000 1.114 34 F HN 0.062 nan 8.300 nan 0.000 0.576 35 E N -0.145 120.057 120.200 0.003 0.000 2.076 35 E HA -0.061 4.288 4.350 -0.000 0.000 0.190 35 E C 1.849 178.456 176.600 0.012 0.000 0.979 35 E CA 1.597 58.029 56.400 0.054 0.000 0.807 35 E CB -0.207 29.544 29.700 0.085 0.000 0.761 35 E HN 0.391 nan 8.360 nan 0.000 0.454 36 S N -0.921 114.742 115.700 -0.062 0.000 2.820 36 S HA 0.110 4.580 4.470 -0.000 0.000 0.265 36 S C 0.308 174.850 174.600 -0.096 0.000 1.043 36 S CA 0.003 58.179 58.200 -0.040 0.000 1.245 36 S CB 0.200 63.409 63.200 0.014 0.000 1.187 36 S HN 0.043 nan 8.310 nan 0.000 0.673 37 N N 1.312 119.852 118.700 -0.266 0.000 2.738 37 N HA -0.208 4.531 4.740 -0.000 0.000 0.249 37 N C -0.461 174.930 175.510 -0.198 0.000 1.047 37 N CA 0.820 53.646 53.050 -0.373 0.000 0.707 37 N CB -2.424 35.963 38.487 -0.166 0.000 0.937 37 N HN 0.567 nan 8.380 nan 0.000 0.545 38 F N -3.484 116.442 119.950 -0.041 0.000 3.069 38 F HA -0.288 4.239 4.527 -0.001 0.000 0.285 38 F C 0.894 176.766 175.800 0.121 0.000 0.827 38 F CA 0.804 58.824 58.000 0.033 0.000 1.108 38 F CB -2.009 37.036 39.000 0.074 0.000 1.252 38 F HN 0.435 nan 8.300 nan 0.000 0.483 39 N N 0.748 119.576 118.700 0.213 0.000 2.437 39 N HA 0.268 5.008 4.740 -0.000 0.000 0.259 39 N C 1.147 176.755 175.510 0.163 0.000 0.983 39 N CA 0.520 53.675 53.050 0.175 0.000 0.937 39 N CB 1.276 39.823 38.487 0.100 0.000 1.122 39 N HN 0.183 nan 8.380 nan 0.000 0.499 40 T N 0.547 115.219 114.554 0.197 0.000 3.007 40 T HA -0.073 4.277 4.350 -0.000 0.000 0.270 40 T C 0.843 175.618 174.700 0.125 0.000 1.107 40 T CA 1.098 63.301 62.100 0.171 0.000 1.118 40 T CB -0.029 68.964 68.868 0.208 0.000 0.889 40 T HN 0.571 nan 8.240 nan 0.000 0.506 41 Q N 0.660 120.522 119.800 0.104 0.000 2.247 41 Q HA 0.479 4.818 4.340 -0.000 0.000 0.204 41 Q C 0.609 176.651 176.000 0.071 0.000 0.872 41 Q CA -0.281 55.575 55.803 0.088 0.000 0.951 41 Q CB 0.483 29.262 28.738 0.068 0.000 1.099 41 Q HN 0.671 nan 8.270 nan 0.000 0.501 42 A N 1.978 124.838 122.820 0.067 0.000 2.511 42 A HA 0.314 4.634 4.320 -0.000 0.000 0.242 42 A C 0.453 178.043 177.584 0.011 0.000 1.069 42 A CA 0.354 52.413 52.037 0.038 0.000 0.763 42 A CB 0.145 19.169 19.000 0.040 0.000 1.001 42 A HN 0.229 nan 8.150 nan 0.000 0.498 43 T N 0.151 114.681 114.554 -0.041 0.000 2.916 43 T HA 0.602 4.951 4.350 -0.000 0.000 0.305 43 T C -1.048 173.573 174.700 -0.131 0.000 1.119 43 T CA -0.938 61.072 62.100 -0.149 0.000 1.008 43 T CB 1.666 70.415 68.868 -0.198 0.000 1.129 43 T HN 0.664 nan 8.240 nan 0.000 0.480 44 N N 1.614 120.208 118.700 -0.176 0.000 2.533 44 N HA 0.214 4.954 4.740 -0.000 0.000 0.289 44 N C -1.126 174.313 175.510 -0.117 0.000 1.103 44 N CA -0.527 52.462 53.050 -0.103 0.000 0.877 44 N CB 2.037 40.496 38.487 -0.047 0.000 1.419 44 N HN 0.587 nan 8.380 nan 0.000 0.517 45 R N 3.397 123.844 120.500 -0.089 0.000 2.267 45 R HA 0.267 4.607 4.340 -0.000 0.000 0.319 45 R C -0.672 175.608 176.300 -0.033 0.000 1.067 45 R CA -0.123 55.937 56.100 -0.067 0.000 0.936 45 R CB -0.044 30.225 30.300 -0.051 0.000 1.006 45 R HN 0.618 nan 8.270 nan 0.000 0.452 46 N N 1.271 119.958 118.700 -0.021 0.000 2.495 46 N HA 0.048 4.788 4.740 -0.000 0.000 0.280 46 N C 0.935 176.442 175.510 -0.005 0.000 1.168 46 N CA 0.019 53.066 53.050 -0.005 0.000 0.978 46 N CB 1.440 39.931 38.487 0.007 0.000 1.191 46 N HN 0.552 nan 8.380 nan 0.000 0.497 47 T N -2.925 111.628 114.554 -0.001 0.000 3.072 47 T HA -0.136 4.213 4.350 -0.000 0.000 0.266 47 T C 0.803 175.500 174.700 -0.005 0.000 1.127 47 T CA 0.751 62.850 62.100 -0.003 0.000 1.107 47 T CB -0.157 68.711 68.868 -0.000 0.000 0.910 47 T HN 0.586 nan 8.240 nan 0.000 0.513 48 D N 0.863 121.261 120.400 -0.004 0.000 2.325 48 D HA 0.206 4.846 4.640 -0.000 0.000 0.225 48 D C 1.563 177.850 176.300 -0.021 0.000 1.096 48 D CA 0.429 54.422 54.000 -0.011 0.000 0.844 48 D CB -0.650 40.145 40.800 -0.008 0.000 0.925 48 D HN 0.559 nan 8.370 nan 0.000 0.513 49 G N 0.228 109.019 108.800 -0.015 0.000 2.176 49 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.253 49 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.253 49 G C 0.342 175.237 174.900 -0.009 0.000 0.979 49 G CA 0.456 45.547 45.100 -0.016 0.000 0.641 49 G HN 0.831 nan 8.290 nan 0.000 0.530 50 S N -0.708 114.990 115.700 -0.004 0.000 2.718 50 S HA 0.885 5.355 4.470 -0.000 0.000 0.300 50 S C -0.177 174.437 174.600 0.024 0.000 1.117 50 S CA 0.556 58.769 58.200 0.022 0.000 1.002 50 S CB 2.672 65.882 63.200 0.017 0.000 1.092 50 S HN 1.780 nan 8.310 nan 0.000 0.542 51 T N -0.856 113.729 114.554 0.053 0.000 2.900 51 T HA 0.500 4.850 4.350 -0.000 0.000 0.303 51 T C -1.978 172.675 174.700 -0.077 0.000 1.142 51 T CA -0.848 61.200 62.100 -0.087 0.000 1.007 51 T CB 1.618 70.322 68.868 -0.274 0.000 1.156 51 T HN 0.585 nan 8.240 nan 0.000 0.490 52 D N 2.019 122.331 120.400 -0.147 0.000 2.198 52 D HA 0.376 5.016 4.640 -0.000 0.000 0.245 52 D C -0.970 175.239 176.300 -0.151 0.000 1.079 52 D CA 0.093 54.086 54.000 -0.011 0.000 0.854 52 D CB 1.061 41.882 40.800 0.036 0.000 1.148 52 D HN 0.520 nan 8.370 nan 0.000 0.456 53 Y N 0.268 120.623 120.300 0.092 0.000 2.429 53 Y HA 0.486 5.036 4.550 -0.000 0.000 0.342 53 Y C 1.195 177.145 175.900 0.082 0.000 1.004 53 Y CA -0.363 57.785 58.100 0.080 0.000 1.075 53 Y CB 2.035 40.540 38.460 0.075 0.000 1.214 53 Y HN 0.657 nan 8.280 nan 0.000 0.455 54 G N 1.880 110.811 108.800 0.218 0.000 2.750 54 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.228 54 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.228 54 G C 0.714 175.683 174.900 0.116 0.000 1.367 54 G CA -0.053 45.140 45.100 0.155 0.000 0.871 54 G HN 0.871 nan 8.290 nan 0.000 0.560 55 I N -0.368 120.257 120.570 0.092 0.000 2.315 55 I HA -0.098 4.071 4.170 -0.000 0.000 0.251 55 I C 2.060 178.202 176.117 0.041 0.000 1.125 55 I CA 1.667 63.004 61.300 0.062 0.000 1.392 55 I CB -0.113 37.899 38.000 0.021 0.000 1.065 55 I HN 0.381 nan 8.210 nan 0.000 0.424 56 L N 0.165 121.434 121.223 0.077 0.000 2.857 56 L HA 0.167 4.506 4.340 -0.000 0.000 0.249 56 L C 0.082 177.144 176.870 0.321 0.000 1.172 56 L CA -0.157 54.762 54.840 0.131 0.000 0.980 56 L CB 0.208 42.333 42.059 0.109 0.000 1.299 56 L HN 0.196 nan 8.230 nan 0.000 0.535 57 Q N 1.258 121.190 119.800 0.219 0.000 2.431 57 Q HA -0.190 4.149 4.340 -0.000 0.000 0.344 57 Q C -0.187 175.953 176.000 0.233 0.000 1.384 57 Q CA 1.006 56.933 55.803 0.208 0.000 0.984 57 Q CB -1.584 27.261 28.738 0.178 0.000 1.204 57 Q HN 0.504 nan 8.270 nan 0.000 0.392 58 I N 1.146 121.865 120.570 0.248 0.000 2.416 58 I HA 0.066 4.235 4.170 -0.000 0.000 0.288 58 I C 1.256 177.557 176.117 0.307 0.000 1.051 58 I CA -0.046 61.377 61.300 0.207 0.000 1.375 58 I CB 0.583 38.684 38.000 0.169 0.000 1.407 58 I HN 0.160 nan 8.210 nan 0.000 0.516 59 N N 4.045 122.948 118.700 0.338 0.000 2.488 59 N HA -0.001 4.739 4.740 -0.000 0.000 0.274 59 N C 1.021 176.768 175.510 0.395 0.000 1.111 59 N CA -0.046 53.220 53.050 0.360 0.000 0.974 59 N CB 1.275 39.945 38.487 0.304 0.000 1.089 59 N HN 0.713 nan 8.380 nan 0.000 0.465 60 S N 3.195 119.077 115.700 0.304 0.000 2.555 60 S HA -0.099 4.371 4.470 -0.000 0.000 0.230 60 S C 1.683 176.290 174.600 0.013 0.000 0.978 60 S CA 0.225 58.538 58.200 0.188 0.000 0.934 60 S CB 0.045 63.388 63.200 0.238 0.000 0.766 60 S HN 0.628 nan 8.310 nan 0.000 0.533 61 R N 0.498 120.969 120.500 -0.049 0.000 2.115 61 R HA 0.044 4.383 4.340 -0.000 0.000 0.230 61 R C 0.961 176.868 176.300 -0.655 0.000 1.111 61 R CA 1.578 57.463 56.100 -0.359 0.000 0.976 61 R CB -0.621 29.441 30.300 -0.398 0.000 0.870 61 R HN 0.674 nan 8.270 nan 0.000 0.445 62 W N -3.243 117.865 121.300 -0.319 0.000 3.097 62 W HA 0.246 4.906 4.660 -0.000 0.000 0.245 62 W C 1.238 177.310 176.519 -0.744 0.000 1.120 62 W CA -0.608 56.327 57.345 -0.684 0.000 1.468 62 W CB -0.269 28.478 29.460 -1.188 0.000 0.851 62 W HN -0.021 nan 8.180 nan 0.000 0.692 63 W N 0.360 121.784 121.300 0.207 0.000 2.704 63 W HA 0.239 4.899 4.660 -0.000 0.000 0.266 63 W C 0.922 177.473 176.519 0.053 0.000 1.266 63 W CA 0.214 57.630 57.345 0.119 0.000 1.377 63 W CB -0.398 29.123 29.460 0.101 0.000 1.082 63 W HN -0.287 nan 8.180 nan 0.000 0.608 64 c N -0.791 117.920 118.600 0.185 0.000 3.236 64 c HA 0.664 5.234 4.570 -0.000 0.000 0.312 64 c C -0.669 173.411 174.090 -0.017 0.000 1.374 64 c CA -1.377 54.988 56.329 0.059 0.000 1.455 64 c CB 1.082 43.590 42.510 -0.004 0.000 1.834 64 c HN 0.151 nan 8.230 nan 0.000 0.460 65 N N 0.786 119.454 118.700 -0.053 0.000 2.424 65 N HA 0.483 5.223 4.740 -0.000 0.000 0.271 65 N C -0.171 175.283 175.510 -0.093 0.000 0.985 65 N CA -0.132 52.881 53.050 -0.062 0.000 0.921 65 N CB 1.053 39.513 38.487 -0.045 0.000 1.149 65 N HN 0.853 nan 8.380 nan 0.000 0.492 66 D N 2.089 122.446 120.400 -0.072 0.000 2.479 66 D HA 0.209 4.849 4.640 -0.000 0.000 0.218 66 D C 1.164 177.456 176.300 -0.012 0.000 1.177 66 D CA 0.085 54.051 54.000 -0.057 0.000 0.830 66 D CB -0.346 40.455 40.800 0.002 0.000 1.014 66 D HN 0.678 nan 8.370 nan 0.000 0.503 67 G N 2.152 110.938 108.800 -0.024 0.000 2.228 67 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.270 67 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.270 67 G C 1.085 175.978 174.900 -0.013 0.000 0.976 67 G CA 0.759 45.848 45.100 -0.019 0.000 0.636 67 G HN 0.654 nan 8.290 nan 0.000 0.542 68 R N -0.537 119.962 120.500 -0.001 0.000 2.565 68 R HA 0.404 4.744 4.340 -0.000 0.000 0.347 68 R C -0.229 176.065 176.300 -0.010 0.000 1.010 68 R CA 0.359 56.459 56.100 -0.001 0.000 1.126 68 R CB 0.202 30.513 30.300 0.018 0.000 1.331 68 R HN 0.214 nan 8.270 nan 0.000 0.552 69 T N 3.072 117.611 114.554 -0.026 0.000 2.795 69 T HA 0.384 4.734 4.350 -0.000 0.000 0.282 69 T C -2.524 172.118 174.700 -0.097 0.000 0.980 69 T CA -1.578 60.490 62.100 -0.052 0.000 1.012 69 T CB 1.911 70.750 68.868 -0.049 0.000 0.936 69 T HN -0.000 nan 8.240 nan 0.000 0.457 70 P HA 0.254 nan 4.420 nan 0.000 0.267 70 P C 0.850 178.025 177.300 -0.207 0.000 1.200 70 P CA 0.608 63.629 63.100 -0.131 0.000 0.772 70 P CB 0.254 31.884 31.700 -0.115 0.000 0.855 71 G N 2.091 110.776 108.800 -0.192 0.000 2.272 71 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.280 71 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.280 71 G C 0.347 175.087 174.900 -0.266 0.000 1.067 71 G CA 0.104 45.053 45.100 -0.253 0.000 0.902 71 G HN 0.510 nan 8.290 nan 0.000 0.500 72 S N 0.270 115.864 115.700 -0.176 0.000 3.173 72 S HA -0.097 4.373 4.470 -0.000 0.000 0.206 72 S C 1.184 175.699 174.600 -0.141 0.000 0.495 72 S CA 0.816 58.932 58.200 -0.140 0.000 1.867 72 S CB -0.270 62.876 63.200 -0.090 0.000 0.964 72 S HN 0.625 nan 8.310 nan 0.000 0.485 73 R N 1.944 122.324 120.500 -0.202 0.000 2.474 73 R HA 0.357 4.697 4.340 -0.000 0.000 0.295 73 R C 0.056 176.296 176.300 -0.101 0.000 0.980 73 R CA -0.590 55.421 56.100 -0.148 0.000 0.934 73 R CB 0.887 31.075 30.300 -0.186 0.000 1.101 73 R HN 0.224 nan 8.270 nan 0.000 0.469 74 N N 3.550 122.225 118.700 -0.042 0.000 2.711 74 N HA 0.112 4.852 4.740 -0.000 0.000 0.263 74 N C 0.486 176.021 175.510 0.042 0.000 1.667 74 N CA -0.085 52.966 53.050 0.001 0.000 0.785 74 N CB 0.358 38.843 38.487 -0.003 0.000 1.231 74 N HN 0.588 nan 8.380 nan 0.000 0.503 75 L N -0.596 120.652 121.223 0.043 0.000 2.261 75 L HA -0.105 4.235 4.340 -0.000 0.000 0.216 75 L C 1.363 178.355 176.870 0.203 0.000 1.114 75 L CA 0.929 55.828 54.840 0.097 0.000 0.777 75 L CB -0.158 41.902 42.059 0.001 0.000 0.910 75 L HN 0.466 nan 8.230 nan 0.000 0.440 76 c N -0.543 118.205 118.600 0.246 0.000 2.697 76 c HA 0.132 4.702 4.570 -0.000 0.000 0.267 76 c C 1.345 175.500 174.090 0.107 0.000 1.278 76 c CA -0.398 56.051 56.329 0.201 0.000 1.708 76 c CB -1.632 41.013 42.510 0.226 0.000 1.860 76 c HN 0.741 nan 8.230 nan 0.000 0.589 77 N N 1.151 119.901 118.700 0.083 0.000 2.714 77 N HA -0.201 4.538 4.740 -0.000 0.000 0.253 77 N C -0.539 174.989 175.510 0.030 0.000 1.024 77 N CA 1.149 54.226 53.050 0.045 0.000 0.726 77 N CB -1.320 37.191 38.487 0.040 0.000 0.908 77 N HN 0.760 nan 8.380 nan 0.000 0.542 78 I N -4.113 116.472 120.570 0.025 0.000 3.004 78 I HA 0.700 4.869 4.170 -0.000 0.000 0.305 78 I C -2.769 173.334 176.117 -0.024 0.000 1.312 78 I CA -2.265 59.037 61.300 0.003 0.000 0.992 78 I CB 2.648 40.652 38.000 0.006 0.000 1.282 78 I HN -0.204 nan 8.210 nan 0.000 0.449 79 P HA 0.195 nan 4.420 nan 0.000 0.279 79 P C 0.480 177.694 177.300 -0.143 0.000 1.239 79 P CA -0.208 62.844 63.100 -0.080 0.000 0.789 79 P CB 1.594 33.258 31.700 -0.060 0.000 0.933 80 c N 1.804 120.244 118.600 -0.266 0.000 2.403 80 c HA -0.141 4.429 4.570 -0.000 0.000 0.282 80 c C 2.966 176.792 174.090 -0.440 0.000 1.297 80 c CA 1.897 57.905 56.329 -0.535 0.000 1.785 80 c CB -1.935 39.851 42.510 -1.207 0.000 1.963 80 c HN 0.721 nan 8.230 nan 0.000 0.507 81 S N 1.816 117.366 115.700 -0.251 0.000 2.419 81 S HA -0.118 4.351 4.470 -0.000 0.000 0.235 81 S C 1.901 176.478 174.600 -0.038 0.000 1.019 81 S CA 1.333 59.480 58.200 -0.088 0.000 0.982 81 S CB -0.494 62.684 63.200 -0.037 0.000 0.789 81 S HN 0.659 nan 8.310 nan 0.000 0.490 82 A N 1.622 124.409 122.820 -0.054 0.000 2.070 82 A HA 0.212 4.532 4.320 -0.000 0.000 0.220 82 A C 2.108 179.691 177.584 -0.003 0.000 1.159 82 A CA 1.049 53.073 52.037 -0.021 0.000 0.656 82 A CB -0.714 18.271 19.000 -0.025 0.000 0.800 82 A HN 0.601 nan 8.150 nan 0.000 0.453 83 L N -1.131 120.091 121.223 -0.003 0.000 2.599 83 L HA 0.040 4.380 4.340 -0.000 0.000 0.230 83 L C 1.308 178.235 176.870 0.095 0.000 1.141 83 L CA -0.081 54.788 54.840 0.048 0.000 0.877 83 L CB -0.076 42.032 42.059 0.082 0.000 1.009 83 L HN 0.226 nan 8.230 nan 0.000 0.447 84 L N -1.181 120.098 121.223 0.092 0.000 2.607 84 L HA 0.175 4.514 4.340 -0.000 0.000 0.228 84 L C 1.363 178.283 176.870 0.084 0.000 1.123 84 L CA 0.528 55.436 54.840 0.113 0.000 0.890 84 L CB -0.196 41.942 42.059 0.132 0.000 1.103 84 L HN 0.053 nan 8.230 nan 0.000 0.468 85 S N -0.857 114.881 115.700 0.064 0.000 2.584 85 S HA 0.037 4.507 4.470 -0.000 0.000 0.270 85 S C 1.605 176.255 174.600 0.082 0.000 1.346 85 S CA 0.348 58.582 58.200 0.057 0.000 1.018 85 S CB 0.778 64.000 63.200 0.038 0.000 0.899 85 S HN 0.433 nan 8.310 nan 0.000 0.542 86 S N 1.121 116.864 115.700 0.072 0.000 2.522 86 S HA 0.019 4.489 4.470 -0.000 0.000 0.227 86 S C 0.235 174.923 174.600 0.146 0.000 0.986 86 S CA 0.264 58.519 58.200 0.092 0.000 0.929 86 S CB -0.358 62.848 63.200 0.010 0.000 0.769 86 S HN 0.783 nan 8.310 nan 0.000 0.529 87 D N 2.059 122.517 120.400 0.096 0.000 2.347 87 D HA 0.215 4.855 4.640 -0.000 0.000 0.235 87 D C 0.971 177.288 176.300 0.029 0.000 1.149 87 D CA -0.809 53.241 54.000 0.082 0.000 0.850 87 D CB 0.621 41.452 40.800 0.051 0.000 1.061 87 D HN 0.412 nan 8.370 nan 0.000 0.487 88 I N 0.829 121.384 120.570 -0.024 0.000 3.564 88 I HA 0.005 4.175 4.170 -0.000 0.000 0.294 88 I C 1.056 176.970 176.117 -0.338 0.000 1.289 88 I CA -0.151 61.043 61.300 -0.177 0.000 1.325 88 I CB -0.323 37.503 38.000 -0.289 0.000 1.039 88 I HN 0.130 nan 8.210 nan 0.000 0.474 89 T N 1.985 116.351 114.554 -0.313 0.000 2.665 89 T HA -0.243 4.106 4.350 -0.000 0.000 0.268 89 T C 2.176 176.760 174.700 -0.194 0.000 1.035 89 T CA 2.176 64.089 62.100 -0.312 0.000 1.151 89 T CB -0.306 68.539 68.868 -0.038 0.000 0.862 89 T HN 0.656 nan 8.240 nan 0.000 0.438 90 A N 1.244 123.998 122.820 -0.110 0.000 1.877 90 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 90 A C 2.651 180.185 177.584 -0.083 0.000 1.186 90 A CA 2.100 54.095 52.037 -0.070 0.000 0.620 90 A CB -0.968 18.012 19.000 -0.034 0.000 0.822 90 A HN 0.449 nan 8.150 nan 0.000 0.443 91 S N -0.509 115.133 115.700 -0.097 0.000 2.368 91 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 91 S C 1.913 176.422 174.600 -0.151 0.000 1.030 91 S CA 1.466 59.616 58.200 -0.083 0.000 0.999 91 S CB -0.485 62.672 63.200 -0.072 0.000 0.844 91 S HN 0.344 nan 8.310 nan 0.000 0.459 92 V N 3.003 122.762 119.914 -0.259 0.000 2.295 92 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 92 V C 2.117 178.025 176.094 -0.310 0.000 1.049 92 V CA 1.567 63.655 62.300 -0.353 0.000 1.024 92 V CB -0.755 30.793 31.823 -0.458 0.000 0.648 92 V HN 0.433 nan 8.190 nan 0.000 0.447 93 N N -0.655 117.911 118.700 -0.223 0.000 2.166 93 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 93 N C 1.834 177.270 175.510 -0.123 0.000 1.019 93 N CA 1.702 54.650 53.050 -0.170 0.000 0.856 93 N CB -0.759 37.671 38.487 -0.096 0.000 0.993 93 N HN 0.552 nan 8.380 nan 0.000 0.426 94 c N 0.983 119.530 118.600 -0.087 0.000 2.466 94 c HA 0.181 4.751 4.570 -0.000 0.000 0.278 94 c C 2.770 176.798 174.090 -0.103 0.000 1.288 94 c CA 0.880 57.181 56.329 -0.046 0.000 1.722 94 c CB -1.165 41.346 42.510 0.002 0.000 2.017 94 c HN 0.463 nan 8.230 nan 0.000 0.488 95 A N 0.258 123.033 122.820 -0.074 0.000 1.972 95 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 95 A C 2.178 179.783 177.584 0.035 0.000 1.169 95 A CA 1.740 53.821 52.037 0.074 0.000 0.635 95 A CB -0.549 18.476 19.000 0.041 0.000 0.810 95 A HN 0.768 nan 8.150 nan 0.000 0.446 96 K N -0.137 120.162 120.400 -0.168 0.000 2.097 96 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 96 K C 1.972 178.632 176.600 0.100 0.000 1.049 96 K CA 1.629 57.814 56.287 -0.170 0.000 0.933 96 K CB -0.142 32.045 32.500 -0.522 0.000 0.717 96 K HN 0.457 nan 8.250 nan 0.000 0.442 97 K N 0.560 120.969 120.400 0.015 0.000 2.103 97 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 97 K C 2.101 178.678 176.600 -0.039 0.000 1.052 97 K CA 0.927 57.251 56.287 0.063 0.000 0.945 97 K CB -0.032 32.538 32.500 0.116 0.000 0.722 97 K HN 0.106 nan 8.250 nan 0.000 0.443 98 I N 0.553 120.931 120.570 -0.320 0.000 2.142 98 I HA -0.238 3.931 4.170 -0.000 0.000 0.240 98 I C 2.291 178.288 176.117 -0.201 0.000 1.078 98 I CA 0.961 61.876 61.300 -0.642 0.000 1.343 98 I CB -0.241 37.168 38.000 -0.984 0.000 1.046 98 I HN -0.037 nan 8.210 nan 0.000 0.405 99 V N 0.112 120.078 119.914 0.087 0.000 3.026 99 V HA -0.182 3.938 4.120 -0.000 0.000 0.265 99 V C 1.953 178.152 176.094 0.175 0.000 1.121 99 V CA 1.922 64.346 62.300 0.206 0.000 1.142 99 V CB -0.172 31.941 31.823 0.484 0.000 0.730 99 V HN 0.367 nan 8.190 nan 0.000 0.503 100 S N -0.856 114.939 115.700 0.159 0.000 2.556 100 S HA 0.033 4.503 4.470 -0.000 0.000 0.216 100 S C 1.279 175.934 174.600 0.091 0.000 0.970 100 S CA 0.437 58.716 58.200 0.132 0.000 0.912 100 S CB 0.075 63.373 63.200 0.162 0.000 0.790 100 S HN 0.682 nan 8.310 nan 0.000 0.504 101 D N 1.209 121.656 120.400 0.078 0.000 2.363 101 D HA 0.147 4.787 4.640 -0.000 0.000 0.226 101 D C 1.405 177.725 176.300 0.034 0.000 1.020 101 D CA 0.938 54.989 54.000 0.085 0.000 0.892 101 D CB -0.151 40.753 40.800 0.174 0.000 0.900 101 D HN 0.454 nan 8.370 nan 0.000 0.531 102 G N 0.172 108.989 108.800 0.028 0.000 2.229 102 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.189 102 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.189 102 G C 0.720 175.627 174.900 0.013 0.000 1.000 102 G CA 0.073 45.182 45.100 0.015 0.000 0.663 102 G HN 0.410 nan 8.290 nan 0.000 0.493 103 N N 0.105 118.808 118.700 0.005 0.000 2.194 103 N HA 0.381 5.120 4.740 -0.000 0.000 0.231 103 N C 1.504 177.020 175.510 0.011 0.000 1.247 103 N CA 0.885 53.938 53.050 0.005 0.000 0.884 103 N CB 0.651 39.123 38.487 -0.025 0.000 1.146 103 N HN 1.035 nan 8.380 nan 0.000 0.516 104 G N 1.916 110.741 108.800 0.042 0.000 2.594 104 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.297 104 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.297 104 G C 0.579 175.363 174.900 -0.194 0.000 1.273 104 G CA 0.412 45.554 45.100 0.070 0.000 0.974 104 G HN 0.268 nan 8.290 nan 0.000 0.552 105 M N 1.524 120.740 119.600 -0.641 0.000 2.618 105 M HA 0.072 4.551 4.480 -0.000 0.000 0.240 105 M C 1.806 177.857 176.300 -0.414 0.000 1.123 105 M CA 0.245 55.012 55.300 -0.889 0.000 1.060 105 M CB -0.247 30.937 32.600 -2.361 0.000 1.535 105 M HN 0.433 nan 8.290 nan 0.000 0.507 106 N N 0.981 119.608 118.700 -0.121 0.000 2.573 106 N HA -0.024 4.716 4.740 -0.000 0.000 0.187 106 N C 1.498 177.035 175.510 0.045 0.000 1.107 106 N CA 0.661 53.805 53.050 0.157 0.000 0.918 106 N CB 0.125 38.708 38.487 0.161 0.000 0.966 106 N HN 0.343 nan 8.380 nan 0.000 0.448 107 A N -0.201 122.537 122.820 -0.136 0.000 2.119 107 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 107 A C 0.591 177.924 177.584 -0.419 0.000 1.153 107 A CA 0.313 52.137 52.037 -0.355 0.000 0.692 107 A CB -0.101 18.480 19.000 -0.697 0.000 0.799 107 A HN 0.259 nan 8.150 nan 0.000 0.458 108 W N 0.395 121.669 121.300 -0.043 0.000 2.283 108 W HA 0.374 5.033 4.660 -0.001 0.000 0.317 108 W C 0.646 177.233 176.519 0.113 0.000 1.042 108 W CA -0.924 56.433 57.345 0.019 0.000 1.348 108 W CB 1.031 30.475 29.460 -0.026 0.000 1.216 108 W HN -0.021 nan 8.180 nan 0.000 0.404 109 V N 3.840 123.880 119.914 0.210 0.000 2.282 109 V HA -0.363 3.757 4.120 -0.000 0.000 0.249 109 V C 2.342 178.529 176.094 0.154 0.000 1.057 109 V CA 2.834 65.225 62.300 0.153 0.000 1.032 109 V CB -1.089 30.789 31.823 0.091 0.000 0.645 109 V HN 0.687 nan 8.190 nan 0.000 0.447 110 A N -1.270 121.658 122.820 0.180 0.000 1.972 110 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 110 A C 1.944 179.591 177.584 0.103 0.000 1.169 110 A CA 1.976 54.086 52.037 0.122 0.000 0.635 110 A CB -0.875 18.228 19.000 0.172 0.000 0.810 110 A HN 0.773 nan 8.150 nan 0.000 0.446 111 W N 0.688 122.011 121.300 0.039 0.000 2.381 111 W HA -0.118 4.542 4.660 -0.000 0.000 0.301 111 W C 2.301 178.801 176.519 -0.032 0.000 1.205 111 W CA 1.724 59.056 57.345 -0.022 0.000 1.285 111 W CB -0.089 29.345 29.460 -0.044 0.000 1.133 111 W HN 0.221 nan 8.180 nan 0.000 0.521 112 R N -0.056 120.514 120.500 0.116 0.000 2.115 112 R HA -0.117 4.222 4.340 -0.000 0.000 0.230 112 R C 1.731 177.901 176.300 -0.216 0.000 1.111 112 R CA 1.806 57.858 56.100 -0.080 0.000 0.976 112 R CB -0.768 29.603 30.300 0.119 0.000 0.870 112 R HN 0.436 nan 8.270 nan 0.000 0.445 113 N N -0.329 118.273 118.700 -0.164 0.000 2.368 113 N HA 0.003 4.743 4.740 -0.000 0.000 0.176 113 N C 1.437 176.767 175.510 -0.300 0.000 1.021 113 N CA 0.313 53.247 53.050 -0.192 0.000 0.888 113 N CB 0.290 38.695 38.487 -0.137 0.000 0.995 113 N HN 0.008 nan 8.380 nan 0.000 0.437 114 R N -0.600 119.656 120.500 -0.407 0.000 2.394 114 R HA 0.294 4.634 4.340 -0.000 0.000 0.220 114 R C 0.958 177.000 176.300 -0.430 0.000 0.887 114 R CA 0.284 56.038 56.100 -0.577 0.000 1.034 114 R CB 0.048 29.600 30.300 -1.247 0.000 1.179 114 R HN 0.272 nan 8.270 nan 0.000 0.561 115 c N 0.419 118.719 118.600 -0.499 0.000 2.478 115 c HA 0.254 4.824 4.570 -0.000 0.000 0.397 115 c C 1.227 174.915 174.090 -0.669 0.000 1.360 115 c CA -0.554 55.474 56.329 -0.503 0.000 2.191 115 c CB 0.333 42.471 42.510 -0.620 0.000 2.654 115 c HN 0.223 nan 8.230 nan 0.000 0.548 116 K N 1.361 121.078 120.400 -1.138 0.000 2.524 116 K HA 0.279 4.599 4.320 -0.000 0.000 0.279 116 K C 1.147 177.526 176.600 -0.369 0.000 0.993 116 K CA 1.336 57.082 56.287 -0.901 0.000 1.030 116 K CB -0.102 31.856 32.500 -0.904 0.000 0.891 116 K HN 0.673 nan 8.250 nan 0.000 0.488 117 G N 2.242 110.929 108.800 -0.188 0.000 2.162 117 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.260 117 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.260 117 G C 0.228 175.091 174.900 -0.061 0.000 0.976 117 G CA 0.692 45.737 45.100 -0.092 0.000 0.655 117 G HN 0.751 nan 8.290 nan 0.000 0.533 118 T N -0.680 113.839 114.554 -0.058 0.000 2.938 118 T HA 0.504 4.854 4.350 -0.000 0.000 0.285 118 T C -0.576 174.153 174.700 0.047 0.000 1.028 118 T CA 0.223 62.321 62.100 -0.003 0.000 1.005 118 T CB 1.471 70.349 68.868 0.016 0.000 1.157 118 T HN 0.110 nan 8.240 nan 0.000 0.550 119 D N 1.978 122.414 120.400 0.058 0.000 2.508 119 D HA 0.127 4.766 4.640 -0.000 0.000 0.224 119 D C 1.616 177.995 176.300 0.130 0.000 1.171 119 D CA -0.380 53.663 54.000 0.072 0.000 1.006 119 D CB -0.151 40.670 40.800 0.035 0.000 1.073 119 D HN 0.348 nan 8.370 nan 0.000 0.513 120 V N 1.710 121.742 119.914 0.197 0.000 3.078 120 V HA -0.182 3.937 4.120 -0.000 0.000 0.265 120 V C 1.976 178.256 176.094 0.310 0.000 1.122 120 V CA 1.240 63.750 62.300 0.350 0.000 1.141 120 V CB -0.760 31.254 31.823 0.319 0.000 0.735 120 V HN 0.361 nan 8.190 nan 0.000 0.498 121 Q N 1.702 121.610 119.800 0.179 0.000 2.291 121 Q HA -0.020 4.320 4.340 -0.000 0.000 0.206 121 Q C 2.093 178.149 176.000 0.094 0.000 0.976 121 Q CA 1.895 57.781 55.803 0.137 0.000 0.875 121 Q CB -0.699 28.092 28.738 0.089 0.000 0.927 121 Q HN 0.734 nan 8.270 nan 0.000 0.450 122 A N -0.731 122.106 122.820 0.028 0.000 2.019 122 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 122 A C 1.504 178.965 177.584 -0.206 0.000 1.164 122 A CA 1.165 53.127 52.037 -0.125 0.000 0.644 122 A CB -1.057 17.802 19.000 -0.235 0.000 0.805 122 A HN 0.670 nan 8.150 nan 0.000 0.449 123 W N 0.140 121.489 121.300 0.081 0.000 2.611 123 W HA 0.070 4.729 4.660 -0.000 0.000 0.251 123 W C 1.548 178.112 176.519 0.075 0.000 1.265 123 W CA 0.901 58.302 57.345 0.093 0.000 1.295 123 W CB -0.102 29.431 29.460 0.121 0.000 1.129 123 W HN 0.502 nan 8.180 nan 0.000 0.630 124 I N -1.840 118.849 120.570 0.198 0.000 4.009 124 I HA 0.338 4.508 4.170 -0.000 0.000 0.331 124 I C 0.905 177.062 176.117 0.066 0.000 1.462 124 I CA -0.656 60.724 61.300 0.134 0.000 1.117 124 I CB -0.382 37.698 38.000 0.133 0.000 1.091 124 I HN -0.292 nan 8.210 nan 0.000 0.410 125 R N 2.082 122.599 120.500 0.027 0.000 2.489 125 R HA 0.295 4.635 4.340 -0.000 0.000 0.287 125 R C 1.235 177.535 176.300 -0.000 0.000 1.053 125 R CA 1.445 57.543 56.100 -0.002 0.000 1.036 125 R CB 0.407 30.680 30.300 -0.045 0.000 0.966 125 R HN 0.581 nan 8.270 nan 0.000 0.432 126 G N 2.409 111.211 108.800 0.003 0.000 2.205 126 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.261 126 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.261 126 G C 0.820 175.727 174.900 0.011 0.000 0.980 126 G CA 0.281 45.383 45.100 0.003 0.000 0.632 126 G HN 0.689 nan 8.290 nan 0.000 0.533 127 c N 0.643 119.255 118.600 0.020 0.000 2.485 127 c HA 0.272 4.842 4.570 -0.000 0.000 0.278 127 c C 1.742 175.844 174.090 0.019 0.000 1.356 127 c CA 0.496 56.838 56.329 0.022 0.000 1.747 127 c CB -0.698 41.832 42.510 0.034 0.000 2.001 127 c HN 0.674 nan 8.230 nan 0.000 0.501 128 R N 0.641 121.154 120.500 0.021 0.000 3.109 128 R HA -0.186 4.154 4.340 -0.000 0.000 0.241 128 R C -0.366 175.944 176.300 0.017 0.000 0.882 128 R CA 0.201 56.311 56.100 0.018 0.000 0.604 128 R CB -1.931 28.377 30.300 0.012 0.000 1.040 128 R HN 0.593 nan 8.270 nan 0.000 0.480 129 L N 0.000 121.236 121.223 0.022 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.851 54.840 0.018 0.000 0.813 129 L CB 0.000 42.072 42.059 0.022 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502