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 1lj4_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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 1 K CB 0.000 32.407 32.500 -0.155 0.000 1.064 2 V N 4.572 124.473 119.914 -0.023 0.000 2.347 2 V HA 0.438 4.558 4.120 -0.000 0.000 0.280 2 V C -0.349 175.752 176.094 0.012 0.000 1.021 2 V CA -0.591 61.757 62.300 0.080 0.000 0.847 2 V CB 0.452 32.320 31.823 0.075 0.000 0.990 2 V HN 0.550 nan 8.190 nan 0.000 0.444 3 F N 2.480 122.456 119.950 0.043 0.000 2.382 3 F HA 0.591 5.118 4.527 -0.001 0.000 0.331 3 F C 1.288 176.998 175.800 -0.151 0.000 1.121 3 F CA 0.409 58.366 58.000 -0.072 0.000 1.183 3 F CB 0.897 39.803 39.000 -0.157 0.000 1.207 3 F HN 0.555 nan 8.300 nan 0.000 0.555 4 G N 1.553 110.364 108.800 0.017 0.000 2.507 4 G HA2 0.229 4.189 3.960 -0.000 0.000 0.271 4 G HA3 0.229 4.189 3.960 -0.000 0.000 0.271 4 G C 0.727 175.484 174.900 -0.240 0.000 1.189 4 G CA -0.573 44.493 45.100 -0.057 0.000 0.859 4 G HN 0.778 nan 8.290 nan 0.000 0.542 5 R N 0.150 120.493 120.500 -0.263 0.000 2.080 5 R HA -0.130 4.210 4.340 -0.000 0.000 0.236 5 R C 2.257 178.445 176.300 -0.187 0.000 1.137 5 R CA 2.203 58.089 56.100 -0.357 0.000 0.943 5 R CB -0.590 29.721 30.300 0.019 0.000 0.846 5 R HN 0.530 nan 8.270 nan 0.000 0.431 6 c N 0.501 119.063 118.600 -0.064 0.000 2.446 6 c HA 0.024 4.594 4.570 -0.000 0.000 0.279 6 c C 2.454 176.534 174.090 -0.015 0.000 1.366 6 c CA 0.403 56.719 56.329 -0.020 0.000 1.763 6 c CB -0.642 41.870 42.510 0.004 0.000 1.929 6 c HN 0.647 nan 8.230 nan 0.000 0.509 7 E N 0.722 120.921 120.200 -0.002 0.000 2.072 7 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 7 E C 2.175 178.839 176.600 0.106 0.000 0.985 7 E CA 0.861 57.310 56.400 0.081 0.000 0.801 7 E CB -0.179 29.598 29.700 0.128 0.000 0.750 7 E HN 0.607 nan 8.360 nan 0.000 0.452 8 L N 0.374 121.589 121.223 -0.013 0.000 2.056 8 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 8 L C 2.523 179.271 176.870 -0.204 0.000 1.078 8 L CA 1.379 56.035 54.840 -0.306 0.000 0.749 8 L CB -0.510 41.231 42.059 -0.531 0.000 0.901 8 L HN 0.233 nan 8.230 nan 0.000 0.433 9 A N -0.084 122.666 122.820 -0.116 0.000 1.908 9 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 9 A C 2.436 180.006 177.584 -0.024 0.000 1.181 9 A CA 1.887 53.901 52.037 -0.038 0.000 0.627 9 A CB -0.802 18.207 19.000 0.016 0.000 0.818 9 A HN 0.562 nan 8.150 nan 0.000 0.445 10 A N -0.242 122.572 122.820 -0.011 0.000 1.877 10 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 10 A C 2.530 180.119 177.584 0.009 0.000 1.186 10 A CA 2.202 54.243 52.037 0.007 0.000 0.620 10 A CB -1.071 17.942 19.000 0.022 0.000 0.822 10 A HN 1.104 nan 8.150 nan 0.000 0.443 11 A N -0.538 122.288 122.820 0.010 0.000 1.902 11 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 11 A C 2.262 179.875 177.584 0.048 0.000 1.181 11 A CA 1.824 53.889 52.037 0.047 0.000 0.623 11 A CB -0.555 18.455 19.000 0.016 0.000 0.818 11 A HN 0.539 nan 8.150 nan 0.000 0.443 12 M N -1.031 118.522 119.600 -0.079 0.000 2.175 12 M HA -0.131 4.348 4.480 -0.000 0.000 0.264 12 M C 2.248 178.499 176.300 -0.081 0.000 1.063 12 M CA 1.874 57.097 55.300 -0.129 0.000 1.119 12 M CB -0.297 32.195 32.600 -0.181 0.000 1.377 12 M HN 0.460 nan 8.290 nan 0.000 0.415 13 K N 0.540 120.917 120.400 -0.040 0.000 2.097 13 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 13 K C 2.088 178.665 176.600 -0.038 0.000 1.050 13 K CA 1.233 57.503 56.287 -0.028 0.000 0.938 13 K CB 0.013 32.511 32.500 -0.004 0.000 0.718 13 K HN 0.097 nan 8.250 nan 0.000 0.442 14 R N -0.368 120.111 120.500 -0.036 0.000 2.127 14 R HA -0.130 4.209 4.340 -0.000 0.000 0.238 14 R C 0.969 177.141 176.300 -0.213 0.000 1.134 14 R CA 1.707 57.745 56.100 -0.104 0.000 0.975 14 R CB -0.096 30.144 30.300 -0.100 0.000 0.865 14 R HN 0.339 nan 8.270 nan 0.000 0.447 15 H N -1.463 117.532 119.070 -0.124 0.000 2.538 15 H HA 0.259 4.815 4.556 -0.000 0.000 0.286 15 H C 0.517 175.729 175.328 -0.193 0.000 1.035 15 H CA 0.581 56.535 56.048 -0.158 0.000 1.169 15 H CB 0.769 30.413 29.762 -0.197 0.000 1.417 15 H HN 0.451 nan 8.280 nan 0.000 0.567 16 G N 0.899 109.651 108.800 -0.081 0.000 2.295 16 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.287 16 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.287 16 G C 0.774 175.595 174.900 -0.132 0.000 1.055 16 G CA 0.454 45.509 45.100 -0.075 0.000 0.922 16 G HN 0.386 nan 8.290 nan 0.000 0.503 17 L N 0.120 121.211 121.223 -0.219 0.000 2.416 17 L HA 0.345 4.684 4.340 -0.000 0.000 0.216 17 L C 1.294 178.080 176.870 -0.140 0.000 1.098 17 L CA 0.652 55.236 54.840 -0.427 0.000 0.840 17 L CB 0.106 41.678 42.059 -0.812 0.000 0.981 17 L HN 0.327 nan 8.230 nan 0.000 0.462 18 D N 0.183 120.584 120.400 0.002 0.000 2.412 18 D HA -0.023 4.617 4.640 -0.000 0.000 0.257 18 D C 0.639 177.053 176.300 0.189 0.000 1.217 18 D CA 0.596 54.678 54.000 0.137 0.000 0.897 18 D CB 0.070 40.926 40.800 0.093 0.000 1.132 18 D HN 0.224 nan 8.370 nan 0.000 0.493 19 N N 1.648 120.518 118.700 0.284 0.000 2.828 19 N HA -0.305 4.435 4.740 -0.000 0.000 0.248 19 N C -0.889 174.764 175.510 0.239 0.000 1.044 19 N CA 0.514 53.705 53.050 0.234 0.000 0.851 19 N CB -1.776 36.787 38.487 0.126 0.000 1.136 19 N HN 0.512 nan 8.380 nan 0.000 0.572 20 Y N 2.002 122.427 120.300 0.208 0.000 2.650 20 Y HA 0.057 4.607 4.550 -0.000 0.000 0.331 20 Y C 1.069 177.128 175.900 0.264 0.000 1.165 20 Y CA 0.475 58.670 58.100 0.158 0.000 1.473 20 Y CB 0.221 38.710 38.460 0.049 0.000 1.224 20 Y HN 0.120 nan 8.280 nan 0.000 0.533 21 R N 3.979 124.266 120.500 -0.356 0.000 3.641 21 R HA -0.231 4.108 4.340 -0.000 0.000 0.286 21 R C 1.024 177.272 176.300 -0.087 0.000 1.153 21 R CA 0.846 56.822 56.100 -0.207 0.000 0.775 21 R CB -2.073 28.159 30.300 -0.112 0.000 1.215 21 R HN 1.364 nan 8.270 nan 0.000 0.474 22 G N -1.392 107.365 108.800 -0.073 0.000 2.179 22 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.260 22 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.260 22 G C -0.233 174.552 174.900 -0.192 0.000 0.977 22 G CA 0.495 45.505 45.100 -0.151 0.000 0.641 22 G HN 0.375 nan 8.290 nan 0.000 0.533 23 Y N 2.478 122.844 120.300 0.109 0.000 2.404 23 Y HA 0.524 5.074 4.550 -0.000 0.000 0.344 23 Y C 1.227 177.250 175.900 0.206 0.000 0.970 23 Y CA -0.416 57.727 58.100 0.072 0.000 1.180 23 Y CB 1.101 39.497 38.460 -0.107 0.000 1.138 23 Y HN 0.381 nan 8.280 nan 0.000 0.510 24 S N 2.672 118.528 115.700 0.261 0.000 2.573 24 S HA -0.018 4.452 4.470 -0.000 0.000 0.277 24 S C 1.235 176.034 174.600 0.331 0.000 1.346 24 S CA -0.768 57.583 58.200 0.252 0.000 1.034 24 S CB 0.780 64.085 63.200 0.176 0.000 0.879 24 S HN 0.760 nan 8.310 nan 0.000 0.528 25 L N 3.333 124.751 121.223 0.324 0.000 2.051 25 L HA -0.006 4.334 4.340 -0.000 0.000 0.214 25 L C 2.415 179.464 176.870 0.298 0.000 1.076 25 L CA 2.523 57.571 54.840 0.346 0.000 0.758 25 L CB -1.593 40.587 42.059 0.201 0.000 0.890 25 L HN 1.018 nan 8.230 nan 0.000 0.433 26 G N -0.891 108.057 108.800 0.247 0.000 2.469 26 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.220 26 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.220 26 G C 1.520 176.548 174.900 0.213 0.000 1.136 26 G CA 0.887 46.150 45.100 0.272 0.000 0.759 26 G HN 0.492 nan 8.290 nan 0.000 0.562 27 N N 0.264 119.048 118.700 0.139 0.000 2.084 27 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 27 N C 1.997 177.373 175.510 -0.223 0.000 1.030 27 N CA 1.289 54.346 53.050 0.012 0.000 0.849 27 N CB -0.327 38.073 38.487 -0.145 0.000 1.012 27 N HN 0.603 nan 8.380 nan 0.000 0.423 28 W N 1.127 122.374 121.300 -0.088 0.000 2.381 28 W HA -0.036 4.624 4.660 -0.000 0.000 0.301 28 W C 2.371 178.778 176.519 -0.186 0.000 1.205 28 W CA 0.098 57.304 57.345 -0.232 0.000 1.285 28 W CB -0.793 28.536 29.460 -0.218 0.000 1.133 28 W HN -0.189 nan 8.180 nan 0.000 0.521 29 V N -0.353 119.631 119.914 0.116 0.000 2.358 29 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 29 V C 2.206 178.210 176.094 -0.149 0.000 1.047 29 V CA 1.773 64.127 62.300 0.089 0.000 1.035 29 V CB -1.209 30.728 31.823 0.189 0.000 0.658 29 V HN 0.435 nan 8.190 nan 0.000 0.452 30 c N 0.342 118.705 118.600 -0.394 0.000 2.429 30 c HA -0.108 4.462 4.570 -0.000 0.000 0.277 30 c C 3.087 176.943 174.090 -0.390 0.000 1.262 30 c CA 0.876 56.686 56.329 -0.865 0.000 1.733 30 c CB -1.219 40.916 42.510 -0.625 0.000 2.010 30 c HN 0.587 nan 8.230 nan 0.000 0.483 31 A N 0.408 123.131 122.820 -0.161 0.000 1.883 31 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 31 A C 2.489 179.956 177.584 -0.196 0.000 1.186 31 A CA 2.364 54.329 52.037 -0.120 0.000 0.624 31 A CB -1.235 17.541 19.000 -0.375 0.000 0.822 31 A HN 0.853 nan 8.150 nan 0.000 0.444 32 A N -0.161 122.537 122.820 -0.203 0.000 1.902 32 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 32 A C 2.056 179.407 177.584 -0.389 0.000 1.181 32 A CA 2.414 54.360 52.037 -0.151 0.000 0.623 32 A CB -0.430 18.602 19.000 0.053 0.000 0.818 32 A HN 0.491 nan 8.150 nan 0.000 0.443 33 K N -0.463 119.483 120.400 -0.758 0.000 2.009 33 K HA -0.131 4.189 4.320 -0.000 0.000 0.210 33 K C 1.252 177.248 176.600 -1.005 0.000 1.049 33 K CA 2.049 57.473 56.287 -1.437 0.000 0.929 33 K CB -0.653 30.811 32.500 -1.726 0.000 0.714 33 K HN 0.381 nan 8.250 nan 0.000 0.440 34 F N 0.828 120.534 119.950 -0.407 0.000 2.664 34 F HA 0.157 4.684 4.527 -0.000 0.000 0.296 34 F C 2.079 177.799 175.800 -0.135 0.000 1.125 34 F CA 0.415 58.277 58.000 -0.230 0.000 1.444 34 F CB 0.052 38.943 39.000 -0.182 0.000 1.114 34 F HN 0.068 nan 8.300 nan 0.000 0.576 35 E N -0.183 120.016 120.200 -0.002 0.000 2.086 35 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 35 E C 1.905 178.509 176.600 0.007 0.000 0.975 35 E CA 1.582 58.012 56.400 0.049 0.000 0.813 35 E CB -0.180 29.568 29.700 0.079 0.000 0.768 35 E HN 0.383 nan 8.360 nan 0.000 0.457 36 S N -0.910 114.750 115.700 -0.068 0.000 2.817 36 S HA 0.108 4.577 4.470 -0.000 0.000 0.262 36 S C 0.361 174.901 174.600 -0.101 0.000 1.051 36 S CA 0.009 58.182 58.200 -0.045 0.000 1.185 36 S CB 0.246 63.452 63.200 0.010 0.000 1.152 36 S HN 0.038 nan 8.310 nan 0.000 0.653 37 N N 1.271 119.807 118.700 -0.275 0.000 2.740 37 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 37 N C -0.535 174.855 175.510 -0.201 0.000 1.062 37 N CA 0.859 53.681 53.050 -0.380 0.000 0.704 37 N CB -2.399 35.987 38.487 -0.168 0.000 0.968 37 N HN 0.587 nan 8.380 nan 0.000 0.547 38 F N -3.311 116.618 119.950 -0.035 0.000 3.084 38 F HA -0.274 4.253 4.527 -0.001 0.000 0.286 38 F C 0.835 176.705 175.800 0.117 0.000 0.855 38 F CA 0.696 58.717 58.000 0.036 0.000 1.091 38 F CB -2.013 37.035 39.000 0.080 0.000 1.177 38 F HN 0.390 nan 8.300 nan 0.000 0.542 39 N N 0.709 119.533 118.700 0.207 0.000 2.444 39 N HA 0.268 5.008 4.740 -0.000 0.000 0.262 39 N C 1.144 176.747 175.510 0.155 0.000 0.974 39 N CA 0.506 53.657 53.050 0.168 0.000 0.933 39 N CB 1.264 39.808 38.487 0.094 0.000 1.137 39 N HN 0.191 nan 8.380 nan 0.000 0.498 40 T N 0.457 115.125 114.554 0.191 0.000 3.051 40 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 40 T C 0.893 175.665 174.700 0.120 0.000 1.127 40 T CA 1.100 63.299 62.100 0.164 0.000 1.107 40 T CB 0.024 69.013 68.868 0.203 0.000 0.898 40 T HN 0.529 nan 8.240 nan 0.000 0.517 41 Q N 0.461 120.320 119.800 0.098 0.000 2.282 41 Q HA 0.447 4.787 4.340 -0.000 0.000 0.206 41 Q C 0.897 176.932 176.000 0.059 0.000 0.878 41 Q CA -0.083 55.768 55.803 0.080 0.000 0.944 41 Q CB 0.447 29.222 28.738 0.062 0.000 1.100 41 Q HN 0.692 nan 8.270 nan 0.000 0.509 42 A N 2.190 125.043 122.820 0.055 0.000 2.540 42 A HA 0.241 4.561 4.320 -0.000 0.000 0.239 42 A C 0.521 178.102 177.584 -0.005 0.000 1.061 42 A CA 0.632 52.684 52.037 0.026 0.000 0.758 42 A CB 0.053 19.072 19.000 0.031 0.000 0.991 42 A HN 0.243 nan 8.150 nan 0.000 0.502 43 T N 0.115 114.634 114.554 -0.058 0.000 2.900 43 T HA 0.615 4.965 4.350 -0.000 0.000 0.303 43 T C -1.055 173.560 174.700 -0.142 0.000 1.142 43 T CA -0.929 61.066 62.100 -0.175 0.000 1.007 43 T CB 1.719 70.436 68.868 -0.250 0.000 1.156 43 T HN 0.717 nan 8.240 nan 0.000 0.490 44 N N 1.537 120.130 118.700 -0.179 0.000 2.533 44 N HA 0.207 4.947 4.740 -0.000 0.000 0.289 44 N C -1.148 174.300 175.510 -0.103 0.000 1.103 44 N CA -0.518 52.472 53.050 -0.099 0.000 0.877 44 N CB 2.078 40.540 38.487 -0.041 0.000 1.419 44 N HN 0.588 nan 8.380 nan 0.000 0.517 45 R N 3.193 123.644 120.500 -0.080 0.000 2.316 45 R HA 0.249 4.588 4.340 -0.000 0.000 0.314 45 R C -0.671 175.614 176.300 -0.025 0.000 1.069 45 R CA -0.084 55.982 56.100 -0.056 0.000 0.959 45 R CB -0.053 30.220 30.300 -0.044 0.000 0.987 45 R HN 0.614 nan 8.270 nan 0.000 0.446 46 N N 1.159 119.852 118.700 -0.012 0.000 2.489 46 N HA 0.071 4.811 4.740 -0.000 0.000 0.284 46 N C 0.924 176.433 175.510 -0.001 0.000 1.158 46 N CA -0.069 52.982 53.050 0.001 0.000 0.965 46 N CB 1.471 39.967 38.487 0.014 0.000 1.195 46 N HN 0.530 nan 8.380 nan 0.000 0.506 47 T N -3.016 111.539 114.554 0.001 0.000 3.072 47 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 47 T C 0.739 175.436 174.700 -0.004 0.000 1.127 47 T CA 0.701 62.800 62.100 -0.001 0.000 1.107 47 T CB -0.185 68.684 68.868 0.001 0.000 0.910 47 T HN 0.566 nan 8.240 nan 0.000 0.513 48 D N 0.902 121.300 120.400 -0.004 0.000 2.319 48 D HA 0.230 4.869 4.640 -0.000 0.000 0.230 48 D C 1.553 177.840 176.300 -0.023 0.000 1.094 48 D CA 0.313 54.305 54.000 -0.013 0.000 0.856 48 D CB -0.742 40.051 40.800 -0.012 0.000 0.915 48 D HN 0.540 nan 8.370 nan 0.000 0.517 49 G N 0.048 108.839 108.800 -0.014 0.000 2.176 49 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.253 49 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.253 49 G C 0.359 175.256 174.900 -0.005 0.000 0.979 49 G CA 0.491 45.582 45.100 -0.014 0.000 0.641 49 G HN 0.844 nan 8.290 nan 0.000 0.530 50 S N -0.855 114.846 115.700 0.002 0.000 2.718 50 S HA 0.884 5.354 4.470 -0.000 0.000 0.300 50 S C -0.174 174.453 174.600 0.045 0.000 1.117 50 S CA 0.523 58.741 58.200 0.031 0.000 1.002 50 S CB 2.667 65.880 63.200 0.023 0.000 1.092 50 S HN 1.795 nan 8.310 nan 0.000 0.542 51 T N -0.614 113.998 114.554 0.096 0.000 2.923 51 T HA 0.467 4.817 4.350 -0.000 0.000 0.311 51 T C -2.114 172.608 174.700 0.036 0.000 1.183 51 T CA -0.832 61.258 62.100 -0.016 0.000 1.020 51 T CB 1.559 70.312 68.868 -0.192 0.000 1.165 51 T HN 0.579 nan 8.240 nan 0.000 0.482 52 D N 2.483 122.845 120.400 -0.063 0.000 2.198 52 D HA 0.381 5.021 4.640 -0.000 0.000 0.245 52 D C -0.905 175.356 176.300 -0.066 0.000 1.079 52 D CA 0.129 54.167 54.000 0.064 0.000 0.854 52 D CB 0.908 41.750 40.800 0.069 0.000 1.148 52 D HN 0.509 nan 8.370 nan 0.000 0.456 53 Y N 0.345 120.701 120.300 0.093 0.000 2.393 53 Y HA 0.493 5.043 4.550 -0.000 0.000 0.341 53 Y C 1.217 177.166 175.900 0.082 0.000 0.988 53 Y CA -0.404 57.744 58.100 0.080 0.000 1.078 53 Y CB 1.958 40.462 38.460 0.074 0.000 1.203 53 Y HN 0.659 nan 8.280 nan 0.000 0.453 54 G N 1.948 110.873 108.800 0.207 0.000 2.750 54 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.228 54 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.228 54 G C 0.757 175.724 174.900 0.111 0.000 1.367 54 G CA -0.068 45.121 45.100 0.149 0.000 0.871 54 G HN 0.864 nan 8.290 nan 0.000 0.560 55 I N -0.379 120.243 120.570 0.087 0.000 2.315 55 I HA -0.116 4.054 4.170 -0.000 0.000 0.251 55 I C 2.061 178.200 176.117 0.036 0.000 1.125 55 I CA 1.692 63.027 61.300 0.058 0.000 1.392 55 I CB -0.108 37.902 38.000 0.018 0.000 1.065 55 I HN 0.379 nan 8.210 nan 0.000 0.424 56 L N 0.194 121.460 121.223 0.070 0.000 2.857 56 L HA 0.161 4.501 4.340 -0.000 0.000 0.249 56 L C 0.099 177.161 176.870 0.321 0.000 1.172 56 L CA -0.170 54.741 54.840 0.118 0.000 0.980 56 L CB 0.200 42.310 42.059 0.085 0.000 1.299 56 L HN 0.193 nan 8.230 nan 0.000 0.535 57 Q N 1.257 121.191 119.800 0.223 0.000 2.431 57 Q HA -0.193 4.147 4.340 -0.000 0.000 0.344 57 Q C -0.176 175.973 176.000 0.249 0.000 1.384 57 Q CA 1.023 56.956 55.803 0.218 0.000 0.984 57 Q CB -1.574 27.276 28.738 0.187 0.000 1.204 57 Q HN 0.506 nan 8.270 nan 0.000 0.392 58 I N 1.160 121.886 120.570 0.259 0.000 2.416 58 I HA 0.062 4.232 4.170 -0.000 0.000 0.288 58 I C 1.267 177.569 176.117 0.307 0.000 1.051 58 I CA -0.043 61.386 61.300 0.215 0.000 1.375 58 I CB 0.574 38.678 38.000 0.174 0.000 1.407 58 I HN 0.164 nan 8.210 nan 0.000 0.516 59 N N 4.028 122.928 118.700 0.334 0.000 2.520 59 N HA -0.004 4.736 4.740 -0.000 0.000 0.273 59 N C 1.024 176.761 175.510 0.378 0.000 1.155 59 N CA -0.027 53.237 53.050 0.356 0.000 0.967 59 N CB 1.261 39.930 38.487 0.303 0.000 1.092 59 N HN 0.714 nan 8.380 nan 0.000 0.457 60 S N 3.177 119.045 115.700 0.281 0.000 2.515 60 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 60 S C 1.696 176.294 174.600 -0.004 0.000 0.987 60 S CA 0.183 58.475 58.200 0.153 0.000 0.936 60 S CB 0.045 63.355 63.200 0.183 0.000 0.766 60 S HN 0.630 nan 8.310 nan 0.000 0.528 61 R N 0.497 120.963 120.500 -0.057 0.000 2.120 61 R HA 0.023 4.362 4.340 -0.000 0.000 0.234 61 R C 0.936 176.848 176.300 -0.646 0.000 1.123 61 R CA 1.612 57.498 56.100 -0.357 0.000 0.975 61 R CB -0.633 29.431 30.300 -0.393 0.000 0.866 61 R HN 0.687 nan 8.270 nan 0.000 0.446 62 W N -3.394 117.720 121.300 -0.311 0.000 3.231 62 W HA 0.237 4.896 4.660 -0.000 0.000 0.234 62 W C 1.230 177.303 176.519 -0.744 0.000 1.099 62 W CA -0.614 56.328 57.345 -0.671 0.000 1.467 62 W CB -0.284 28.480 29.460 -1.160 0.000 0.800 62 W HN -0.025 nan 8.180 nan 0.000 0.739 63 W N 0.442 121.863 121.300 0.201 0.000 2.704 63 W HA 0.239 4.899 4.660 -0.000 0.000 0.266 63 W C 0.938 177.483 176.519 0.043 0.000 1.266 63 W CA 0.200 57.612 57.345 0.111 0.000 1.377 63 W CB -0.409 29.107 29.460 0.092 0.000 1.082 63 W HN -0.282 nan 8.180 nan 0.000 0.608 64 c N -0.883 117.813 118.600 0.159 0.000 3.236 64 c HA 0.664 5.233 4.570 -0.000 0.000 0.312 64 c C -0.659 173.409 174.090 -0.036 0.000 1.374 64 c CA -1.377 54.976 56.329 0.039 0.000 1.455 64 c CB 1.101 43.595 42.510 -0.026 0.000 1.834 64 c HN 0.148 nan 8.230 nan 0.000 0.460 65 N N 0.869 119.530 118.700 -0.065 0.000 2.424 65 N HA 0.481 5.221 4.740 -0.000 0.000 0.271 65 N C -0.293 175.157 175.510 -0.100 0.000 0.985 65 N CA -0.125 52.882 53.050 -0.071 0.000 0.921 65 N CB 1.018 39.476 38.487 -0.048 0.000 1.149 65 N HN 0.855 nan 8.380 nan 0.000 0.492 66 D N 2.180 122.530 120.400 -0.084 0.000 2.501 66 D HA 0.203 4.843 4.640 -0.000 0.000 0.224 66 D C 1.127 177.418 176.300 -0.015 0.000 1.202 66 D CA -0.000 53.961 54.000 -0.064 0.000 0.829 66 D CB -0.451 40.332 40.800 -0.028 0.000 1.023 66 D HN 0.686 nan 8.370 nan 0.000 0.499 67 G N 2.235 111.019 108.800 -0.027 0.000 2.238 67 G HA2 -0.433 3.526 3.960 -0.000 0.000 0.270 67 G HA3 -0.433 3.526 3.960 -0.000 0.000 0.270 67 G C 1.080 175.971 174.900 -0.015 0.000 0.977 67 G CA 0.931 46.019 45.100 -0.020 0.000 0.639 67 G HN 0.650 nan 8.290 nan 0.000 0.544 68 R N -0.862 119.635 120.500 -0.005 0.000 2.572 68 R HA 0.366 4.706 4.340 -0.000 0.000 0.370 68 R C -0.206 176.086 176.300 -0.014 0.000 1.005 68 R CA 0.319 56.417 56.100 -0.003 0.000 1.146 68 R CB 0.168 30.478 30.300 0.016 0.000 1.390 68 R HN 0.209 nan 8.270 nan 0.000 0.553 69 T N 3.265 117.801 114.554 -0.030 0.000 2.767 69 T HA 0.366 4.716 4.350 -0.000 0.000 0.284 69 T C -2.491 172.147 174.700 -0.102 0.000 0.973 69 T CA -1.526 60.540 62.100 -0.056 0.000 0.996 69 T CB 1.821 70.655 68.868 -0.056 0.000 0.927 69 T HN -0.013 nan 8.240 nan 0.000 0.456 70 P HA 0.179 nan 4.420 nan 0.000 0.264 70 P C 0.823 178.000 177.300 -0.205 0.000 1.179 70 P CA 0.681 63.701 63.100 -0.133 0.000 0.763 70 P CB 0.187 31.815 31.700 -0.121 0.000 0.806 71 G N 2.706 111.396 108.800 -0.183 0.000 2.359 71 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.298 71 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.298 71 G C 0.411 175.159 174.900 -0.254 0.000 1.030 71 G CA 0.277 45.240 45.100 -0.229 0.000 1.149 71 G HN 0.790 nan 8.290 nan 0.000 0.512 72 S N -0.112 115.486 115.700 -0.169 0.000 2.925 72 S HA -0.009 4.460 4.470 -0.000 0.000 0.264 72 S C 0.968 175.487 174.600 -0.135 0.000 0.705 72 S CA 0.571 58.688 58.200 -0.139 0.000 2.141 72 S CB -0.003 63.144 63.200 -0.088 0.000 1.245 72 S HN 0.621 nan 8.310 nan 0.000 0.661 73 R N 1.734 122.118 120.500 -0.193 0.000 2.457 73 R HA 0.393 4.733 4.340 -0.000 0.000 0.284 73 R C -0.012 176.234 176.300 -0.090 0.000 1.024 73 R CA -0.485 55.538 56.100 -0.128 0.000 1.025 73 R CB 0.794 31.016 30.300 -0.130 0.000 1.063 73 R HN 0.579 nan 8.270 nan 0.000 0.493 74 N N 2.693 121.371 118.700 -0.037 0.000 2.697 74 N HA 0.109 4.849 4.740 -0.000 0.000 0.253 74 N C 0.489 176.022 175.510 0.040 0.000 1.604 74 N CA -0.055 52.995 53.050 -0.000 0.000 0.772 74 N CB 0.191 38.675 38.487 -0.005 0.000 1.267 74 N HN 0.543 nan 8.380 nan 0.000 0.510 75 L N -0.660 120.587 121.223 0.039 0.000 2.187 75 L HA -0.116 4.224 4.340 -0.000 0.000 0.213 75 L C 1.327 178.319 176.870 0.203 0.000 1.100 75 L CA 0.996 55.895 54.840 0.097 0.000 0.765 75 L CB -0.197 41.862 42.059 0.000 0.000 0.904 75 L HN 0.471 nan 8.230 nan 0.000 0.437 76 c N -0.511 118.236 118.600 0.245 0.000 2.697 76 c HA 0.135 4.704 4.570 -0.000 0.000 0.267 76 c C 1.299 175.452 174.090 0.104 0.000 1.278 76 c CA -0.513 55.933 56.329 0.196 0.000 1.708 76 c CB -1.686 40.955 42.510 0.218 0.000 1.860 76 c HN 0.725 nan 8.230 nan 0.000 0.589 77 N N 1.362 120.111 118.700 0.081 0.000 2.688 77 N HA -0.205 4.535 4.740 -0.000 0.000 0.258 77 N C -0.573 174.954 175.510 0.029 0.000 1.016 77 N CA 1.174 54.250 53.050 0.044 0.000 0.747 77 N CB -1.304 37.207 38.487 0.039 0.000 0.895 77 N HN 0.767 nan 8.380 nan 0.000 0.543 78 I N -3.887 116.697 120.570 0.023 0.000 2.984 78 I HA 0.670 4.839 4.170 -0.000 0.000 0.303 78 I C -2.785 173.318 176.117 -0.023 0.000 1.381 78 I CA -2.179 59.123 61.300 0.003 0.000 0.988 78 I CB 2.584 40.589 38.000 0.008 0.000 1.307 78 I HN -0.193 nan 8.210 nan 0.000 0.460 79 P HA 0.181 nan 4.420 nan 0.000 0.279 79 P C 0.483 177.704 177.300 -0.132 0.000 1.239 79 P CA -0.178 62.878 63.100 -0.074 0.000 0.789 79 P CB 1.505 33.173 31.700 -0.052 0.000 0.933 80 c N 1.704 120.153 118.600 -0.252 0.000 2.410 80 c HA -0.131 4.439 4.570 -0.000 0.000 0.281 80 c C 2.956 176.818 174.090 -0.381 0.000 1.318 80 c CA 1.808 57.835 56.329 -0.504 0.000 1.776 80 c CB -1.899 39.918 42.510 -1.156 0.000 1.942 80 c HN 0.714 nan 8.230 nan 0.000 0.508 81 S N 1.862 117.442 115.700 -0.201 0.000 2.419 81 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 81 S C 1.895 176.489 174.600 -0.011 0.000 1.019 81 S CA 1.333 59.506 58.200 -0.045 0.000 0.982 81 S CB -0.492 62.702 63.200 -0.010 0.000 0.789 81 S HN 0.658 nan 8.310 nan 0.000 0.490 82 A N 1.563 124.363 122.820 -0.034 0.000 2.070 82 A HA 0.240 4.560 4.320 -0.000 0.000 0.220 82 A C 2.100 179.688 177.584 0.008 0.000 1.159 82 A CA 0.942 52.974 52.037 -0.008 0.000 0.656 82 A CB -0.691 18.299 19.000 -0.015 0.000 0.800 82 A HN 0.588 nan 8.150 nan 0.000 0.453 83 L N -1.097 120.132 121.223 0.011 0.000 2.599 83 L HA 0.033 4.373 4.340 -0.000 0.000 0.230 83 L C 1.359 178.290 176.870 0.101 0.000 1.141 83 L CA -0.045 54.828 54.840 0.055 0.000 0.877 83 L CB -0.067 42.042 42.059 0.085 0.000 1.009 83 L HN 0.239 nan 8.230 nan 0.000 0.447 84 L N -1.196 120.089 121.223 0.103 0.000 2.607 84 L HA 0.168 4.508 4.340 -0.000 0.000 0.228 84 L C 1.378 178.300 176.870 0.087 0.000 1.123 84 L CA 0.534 55.445 54.840 0.119 0.000 0.890 84 L CB -0.170 41.973 42.059 0.141 0.000 1.103 84 L HN 0.050 nan 8.230 nan 0.000 0.468 85 S N -0.926 114.815 115.700 0.067 0.000 2.584 85 S HA 0.024 4.494 4.470 -0.000 0.000 0.270 85 S C 1.625 176.274 174.600 0.082 0.000 1.346 85 S CA 0.373 58.608 58.200 0.059 0.000 1.018 85 S CB 0.759 63.983 63.200 0.041 0.000 0.899 85 S HN 0.441 nan 8.310 nan 0.000 0.542 86 S N 1.157 116.901 115.700 0.074 0.000 2.522 86 S HA 0.012 4.482 4.470 -0.000 0.000 0.227 86 S C 0.284 174.972 174.600 0.147 0.000 0.986 86 S CA 0.284 58.542 58.200 0.096 0.000 0.929 86 S CB -0.352 62.862 63.200 0.022 0.000 0.769 86 S HN 0.792 nan 8.310 nan 0.000 0.529 87 D N 2.176 122.634 120.400 0.096 0.000 2.347 87 D HA 0.193 4.833 4.640 -0.000 0.000 0.235 87 D C 0.944 177.258 176.300 0.023 0.000 1.149 87 D CA -0.811 53.237 54.000 0.080 0.000 0.850 87 D CB 0.588 41.420 40.800 0.054 0.000 1.061 87 D HN 0.431 nan 8.370 nan 0.000 0.487 88 I N 0.889 121.435 120.570 -0.039 0.000 3.646 88 I HA 0.015 4.185 4.170 -0.000 0.000 0.301 88 I C 1.025 176.935 176.117 -0.345 0.000 1.276 88 I CA -0.198 60.988 61.300 -0.191 0.000 1.254 88 I CB -0.323 37.490 38.000 -0.311 0.000 1.020 88 I HN 0.117 nan 8.210 nan 0.000 0.473 89 T N 1.887 116.263 114.554 -0.298 0.000 2.635 89 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 89 T C 2.180 176.777 174.700 -0.171 0.000 1.040 89 T CA 2.112 64.047 62.100 -0.275 0.000 1.156 89 T CB -0.268 68.601 68.868 0.002 0.000 0.863 89 T HN 0.652 nan 8.240 nan 0.000 0.430 90 A N 1.208 123.970 122.820 -0.096 0.000 1.902 90 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 90 A C 2.645 180.182 177.584 -0.078 0.000 1.181 90 A CA 2.056 54.056 52.037 -0.062 0.000 0.623 90 A CB -0.942 18.041 19.000 -0.027 0.000 0.818 90 A HN 0.440 nan 8.150 nan 0.000 0.443 91 S N -0.520 115.122 115.700 -0.096 0.000 2.368 91 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 91 S C 1.918 176.425 174.600 -0.155 0.000 1.030 91 S CA 1.468 59.615 58.200 -0.087 0.000 0.999 91 S CB -0.462 62.689 63.200 -0.081 0.000 0.844 91 S HN 0.352 nan 8.310 nan 0.000 0.459 92 V N 2.991 122.749 119.914 -0.260 0.000 2.295 92 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 92 V C 2.118 178.026 176.094 -0.310 0.000 1.049 92 V CA 1.581 63.668 62.300 -0.355 0.000 1.024 92 V CB -0.783 30.770 31.823 -0.450 0.000 0.648 92 V HN 0.427 nan 8.190 nan 0.000 0.447 93 N N -0.571 117.999 118.700 -0.216 0.000 2.166 93 N HA -0.176 4.563 4.740 -0.000 0.000 0.186 93 N C 1.851 177.286 175.510 -0.126 0.000 1.019 93 N CA 1.747 54.698 53.050 -0.166 0.000 0.856 93 N CB -0.848 37.586 38.487 -0.089 0.000 0.993 93 N HN 0.547 nan 8.380 nan 0.000 0.426 94 c N 1.040 119.587 118.600 -0.088 0.000 2.446 94 c HA 0.146 4.716 4.570 -0.000 0.000 0.277 94 c C 2.793 176.818 174.090 -0.108 0.000 1.275 94 c CA 0.916 57.216 56.329 -0.049 0.000 1.727 94 c CB -1.207 41.303 42.510 0.001 0.000 2.010 94 c HN 0.472 nan 8.230 nan 0.000 0.486 95 A N 0.289 123.059 122.820 -0.082 0.000 1.940 95 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 95 A C 2.177 179.768 177.584 0.012 0.000 1.176 95 A CA 1.925 53.995 52.037 0.055 0.000 0.631 95 A CB -0.583 18.395 19.000 -0.036 0.000 0.814 95 A HN 0.769 nan 8.150 nan 0.000 0.446 96 K N -0.215 120.069 120.400 -0.194 0.000 2.057 96 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 96 K C 2.013 178.652 176.600 0.065 0.000 1.049 96 K CA 1.706 57.867 56.287 -0.209 0.000 0.931 96 K CB -0.150 32.023 32.500 -0.545 0.000 0.714 96 K HN 0.476 nan 8.250 nan 0.000 0.440 97 K N 0.505 120.904 120.400 -0.003 0.000 2.103 97 K HA -0.027 4.293 4.320 -0.000 0.000 0.204 97 K C 2.089 178.654 176.600 -0.059 0.000 1.052 97 K CA 0.952 57.269 56.287 0.050 0.000 0.945 97 K CB -0.035 32.532 32.500 0.112 0.000 0.722 97 K HN 0.101 nan 8.250 nan 0.000 0.443 98 I N 0.569 120.936 120.570 -0.339 0.000 2.202 98 I HA -0.232 3.937 4.170 -0.000 0.000 0.242 98 I C 2.289 178.280 176.117 -0.210 0.000 1.091 98 I CA 0.915 61.820 61.300 -0.658 0.000 1.368 98 I CB -0.205 37.200 38.000 -0.992 0.000 1.058 98 I HN -0.034 nan 8.210 nan 0.000 0.410 99 V N -0.049 119.916 119.914 0.085 0.000 3.078 99 V HA -0.165 3.955 4.120 -0.000 0.000 0.265 99 V C 1.952 178.155 176.094 0.181 0.000 1.122 99 V CA 1.883 64.308 62.300 0.208 0.000 1.141 99 V CB -0.131 31.979 31.823 0.478 0.000 0.735 99 V HN 0.364 nan 8.190 nan 0.000 0.498 100 S N -0.771 115.026 115.700 0.162 0.000 2.556 100 S HA 0.035 4.504 4.470 -0.000 0.000 0.216 100 S C 1.267 175.922 174.600 0.091 0.000 0.970 100 S CA 0.429 58.712 58.200 0.137 0.000 0.912 100 S CB 0.045 63.344 63.200 0.165 0.000 0.790 100 S HN 0.667 nan 8.310 nan 0.000 0.504 101 D N 1.277 121.722 120.400 0.075 0.000 2.378 101 D HA 0.138 4.778 4.640 -0.000 0.000 0.227 101 D C 1.406 177.727 176.300 0.034 0.000 1.012 101 D CA 0.927 54.975 54.000 0.080 0.000 0.905 101 D CB -0.194 40.699 40.800 0.156 0.000 0.895 101 D HN 0.463 nan 8.370 nan 0.000 0.532 102 G N 0.237 109.055 108.800 0.030 0.000 2.192 102 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.193 102 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.193 102 G C 0.720 175.630 174.900 0.016 0.000 0.999 102 G CA 0.111 45.221 45.100 0.017 0.000 0.659 102 G HN 0.434 nan 8.290 nan 0.000 0.503 103 N N -0.147 118.559 118.700 0.010 0.000 2.184 103 N HA 0.385 5.125 4.740 -0.000 0.000 0.234 103 N C 1.484 177.004 175.510 0.016 0.000 1.282 103 N CA 0.849 53.905 53.050 0.010 0.000 0.877 103 N CB 0.639 39.115 38.487 -0.019 0.000 1.184 103 N HN 1.109 nan 8.380 nan 0.000 0.510 104 G N 1.917 110.743 108.800 0.044 0.000 2.594 104 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.297 104 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.297 104 G C 0.588 175.375 174.900 -0.189 0.000 1.273 104 G CA 0.413 45.555 45.100 0.070 0.000 0.974 104 G HN 0.245 nan 8.290 nan 0.000 0.552 105 M N 1.441 120.660 119.600 -0.635 0.000 2.618 105 M HA 0.060 4.540 4.480 -0.000 0.000 0.240 105 M C 1.825 177.879 176.300 -0.410 0.000 1.123 105 M CA 0.317 55.079 55.300 -0.896 0.000 1.060 105 M CB -0.278 30.885 32.600 -2.394 0.000 1.535 105 M HN 0.438 nan 8.290 nan 0.000 0.507 106 N N 1.047 119.676 118.700 -0.118 0.000 2.609 106 N HA -0.029 4.711 4.740 -0.000 0.000 0.190 106 N C 1.464 177.006 175.510 0.053 0.000 1.157 106 N CA 0.667 53.822 53.050 0.175 0.000 0.918 106 N CB 0.111 38.702 38.487 0.174 0.000 0.978 106 N HN 0.342 nan 8.380 nan 0.000 0.448 107 A N -0.343 122.397 122.820 -0.134 0.000 2.119 107 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 107 A C 0.560 177.883 177.584 -0.434 0.000 1.153 107 A CA 0.242 52.062 52.037 -0.361 0.000 0.692 107 A CB -0.059 18.517 19.000 -0.706 0.000 0.799 107 A HN 0.248 nan 8.150 nan 0.000 0.458 108 W N 0.404 121.682 121.300 -0.036 0.000 2.283 108 W HA 0.377 5.037 4.660 -0.000 0.000 0.317 108 W C 0.635 177.225 176.519 0.117 0.000 1.042 108 W CA -0.931 56.428 57.345 0.023 0.000 1.348 108 W CB 1.082 30.527 29.460 -0.024 0.000 1.216 108 W HN -0.024 nan 8.180 nan 0.000 0.404 109 V N 3.885 123.928 119.914 0.215 0.000 2.252 109 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 109 V C 2.369 178.556 176.094 0.154 0.000 1.056 109 V CA 2.867 65.260 62.300 0.154 0.000 1.022 109 V CB -1.166 30.713 31.823 0.092 0.000 0.641 109 V HN 0.693 nan 8.190 nan 0.000 0.445 110 A N -1.199 121.726 122.820 0.175 0.000 1.978 110 A HA -0.302 4.018 4.320 -0.000 0.000 0.220 110 A C 1.947 179.585 177.584 0.091 0.000 1.170 110 A CA 2.126 54.233 52.037 0.116 0.000 0.636 110 A CB -0.920 18.182 19.000 0.170 0.000 0.810 110 A HN 0.785 nan 8.150 nan 0.000 0.448 111 W N 0.644 121.962 121.300 0.031 0.000 2.381 111 W HA -0.115 4.545 4.660 -0.000 0.000 0.301 111 W C 2.302 178.796 176.519 -0.042 0.000 1.205 111 W CA 1.706 59.032 57.345 -0.032 0.000 1.285 111 W CB -0.091 29.341 29.460 -0.047 0.000 1.133 111 W HN 0.234 nan 8.180 nan 0.000 0.521 112 R N -0.059 120.487 120.500 0.077 0.000 2.092 112 R HA -0.107 4.233 4.340 -0.000 0.000 0.231 112 R C 1.782 177.937 176.300 -0.241 0.000 1.119 112 R CA 1.782 57.806 56.100 -0.127 0.000 0.970 112 R CB -0.799 29.559 30.300 0.096 0.000 0.864 112 R HN 0.416 nan 8.270 nan 0.000 0.440 113 N N -0.202 118.392 118.700 -0.176 0.000 2.290 113 N HA -0.015 4.724 4.740 -0.000 0.000 0.179 113 N C 1.496 176.821 175.510 -0.309 0.000 1.016 113 N CA 0.448 53.379 53.050 -0.200 0.000 0.871 113 N CB 0.250 38.652 38.487 -0.142 0.000 0.987 113 N HN 0.027 nan 8.380 nan 0.000 0.431 114 R N -0.677 119.571 120.500 -0.420 0.000 2.394 114 R HA 0.289 4.628 4.340 -0.000 0.000 0.220 114 R C 0.951 176.980 176.300 -0.451 0.000 0.887 114 R CA 0.287 56.032 56.100 -0.593 0.000 1.034 114 R CB 0.111 29.646 30.300 -1.274 0.000 1.179 114 R HN 0.289 nan 8.270 nan 0.000 0.561 115 c N 0.442 118.735 118.600 -0.512 0.000 2.628 115 c HA 0.251 4.821 4.570 -0.000 0.000 0.393 115 c C 1.238 174.941 174.090 -0.646 0.000 1.328 115 c CA -0.537 55.494 56.329 -0.497 0.000 2.079 115 c CB 0.355 42.514 42.510 -0.584 0.000 2.663 115 c HN 0.216 nan 8.230 nan 0.000 0.557 116 K N 1.352 121.100 120.400 -1.087 0.000 2.489 116 K HA 0.289 4.609 4.320 -0.000 0.000 0.278 116 K C 1.138 177.526 176.600 -0.353 0.000 1.000 116 K CA 1.272 57.043 56.287 -0.860 0.000 1.012 116 K CB -0.048 31.899 32.500 -0.921 0.000 0.903 116 K HN 0.633 nan 8.250 nan 0.000 0.485 117 G N 2.445 111.139 108.800 -0.178 0.000 2.155 117 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.257 117 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.257 117 G C 0.212 175.077 174.900 -0.059 0.000 0.983 117 G CA 0.735 45.784 45.100 -0.085 0.000 0.676 117 G HN 0.677 nan 8.290 nan 0.000 0.528 118 T N -0.473 114.049 114.554 -0.054 0.000 2.950 118 T HA 0.491 4.841 4.350 -0.000 0.000 0.288 118 T C -0.482 174.250 174.700 0.054 0.000 1.035 118 T CA 0.115 62.215 62.100 -0.001 0.000 1.028 118 T CB 1.444 70.316 68.868 0.007 0.000 1.109 118 T HN 0.179 nan 8.240 nan 0.000 0.514 119 D N 1.977 122.417 120.400 0.067 0.000 2.483 119 D HA 0.138 4.778 4.640 -0.000 0.000 0.220 119 D C 1.558 177.947 176.300 0.148 0.000 1.173 119 D CA -0.492 53.558 54.000 0.084 0.000 0.964 119 D CB -0.010 40.818 40.800 0.046 0.000 1.046 119 D HN 0.290 nan 8.370 nan 0.000 0.517 120 V N 1.774 121.819 119.914 0.218 0.000 3.078 120 V HA -0.189 3.930 4.120 -0.000 0.000 0.265 120 V C 1.994 178.289 176.094 0.335 0.000 1.122 120 V CA 1.315 63.842 62.300 0.379 0.000 1.141 120 V CB -0.872 31.145 31.823 0.325 0.000 0.735 120 V HN 0.410 nan 8.190 nan 0.000 0.498 121 Q N 1.613 121.528 119.800 0.193 0.000 2.291 121 Q HA -0.043 4.297 4.340 -0.000 0.000 0.206 121 Q C 2.113 178.177 176.000 0.105 0.000 0.976 121 Q CA 1.904 57.795 55.803 0.146 0.000 0.875 121 Q CB -0.684 28.110 28.738 0.094 0.000 0.927 121 Q HN 0.738 nan 8.270 nan 0.000 0.450 122 A N -0.680 122.166 122.820 0.044 0.000 1.972 122 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 122 A C 1.528 179.005 177.584 -0.180 0.000 1.169 122 A CA 1.237 53.208 52.037 -0.111 0.000 0.635 122 A CB -1.087 17.775 19.000 -0.229 0.000 0.810 122 A HN 0.675 nan 8.150 nan 0.000 0.446 123 W N 0.224 121.574 121.300 0.085 0.000 2.525 123 W HA 0.034 4.693 4.660 -0.000 0.000 0.259 123 W C 1.614 178.179 176.519 0.076 0.000 1.253 123 W CA 0.966 58.370 57.345 0.098 0.000 1.262 123 W CB -0.159 29.378 29.460 0.129 0.000 1.122 123 W HN 0.510 nan 8.180 nan 0.000 0.607 124 I N -1.821 118.873 120.570 0.206 0.000 3.974 124 I HA 0.330 4.499 4.170 -0.000 0.000 0.334 124 I C 0.971 177.130 176.117 0.069 0.000 1.437 124 I CA -0.641 60.742 61.300 0.137 0.000 1.113 124 I CB -0.396 37.685 38.000 0.135 0.000 1.063 124 I HN -0.292 nan 8.210 nan 0.000 0.400 125 R N 2.187 122.706 120.500 0.032 0.000 2.522 125 R HA 0.240 4.580 4.340 -0.000 0.000 0.284 125 R C 1.265 177.566 176.300 0.002 0.000 1.032 125 R CA 1.472 57.572 56.100 0.000 0.000 1.049 125 R CB 0.320 30.594 30.300 -0.044 0.000 0.956 125 R HN 0.598 nan 8.270 nan 0.000 0.422 126 G N 2.456 111.259 108.800 0.004 0.000 2.184 126 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.264 126 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.264 126 G C 0.790 175.696 174.900 0.012 0.000 0.975 126 G CA 0.317 45.420 45.100 0.004 0.000 0.642 126 G HN 0.694 nan 8.290 nan 0.000 0.536 127 c N 0.379 118.992 118.600 0.021 0.000 2.504 127 c HA 0.269 4.839 4.570 -0.000 0.000 0.279 127 c C 1.713 175.815 174.090 0.020 0.000 1.358 127 c CA 0.454 56.797 56.329 0.023 0.000 1.747 127 c CB -0.630 41.901 42.510 0.034 0.000 2.037 127 c HN 0.683 nan 8.230 nan 0.000 0.503 128 R N 0.722 121.235 120.500 0.022 0.000 3.038 128 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 128 R C -0.461 175.850 176.300 0.018 0.000 0.866 128 R CA 0.212 56.324 56.100 0.019 0.000 0.601 128 R CB -1.925 28.383 30.300 0.013 0.000 1.107 128 R HN 0.588 nan 8.270 nan 0.000 0.492 129 L N 0.000 121.237 121.223 0.023 0.000 2.949 129 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 129 L CA 0.000 54.852 54.840 0.020 0.000 0.813 129 L CB 0.000 42.073 42.059 0.024 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502