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 4lzt_1_A 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 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 1 K CB 0.000 32.399 32.500 -0.168 0.000 1.064 2 V N 4.731 124.640 119.914 -0.008 0.000 2.328 2 V HA 0.422 4.534 4.120 -0.014 0.000 0.278 2 V C -0.241 175.887 176.094 0.057 0.000 1.021 2 V CA -0.613 61.743 62.300 0.092 0.000 0.838 2 V CB 0.279 32.157 31.823 0.092 0.000 0.999 2 V HN 0.561 nan 8.190 nan 0.000 0.447 3 F N 2.544 122.506 119.950 0.020 0.000 2.450 3 F HA 0.521 5.049 4.527 0.001 0.000 0.339 3 F C 1.395 177.124 175.800 -0.118 0.000 1.146 3 F CA 0.721 58.664 58.000 -0.094 0.000 1.267 3 F CB 0.716 39.578 39.000 -0.229 0.000 1.178 3 F HN 0.560 nan 8.300 nan 0.000 0.585 4 G N 1.603 110.435 108.800 0.052 0.000 2.507 4 G HA2 0.201 4.152 3.960 -0.014 0.000 0.271 4 G HA3 0.201 4.152 3.960 -0.014 0.000 0.271 4 G C 0.777 175.546 174.900 -0.219 0.000 1.189 4 G CA -0.593 44.501 45.100 -0.010 0.000 0.859 4 G HN 0.791 nan 8.290 nan 0.000 0.542 5 R N -0.048 120.353 120.500 -0.166 0.000 2.080 5 R HA -0.127 4.205 4.340 -0.014 0.000 0.236 5 R C 2.243 178.477 176.300 -0.110 0.000 1.137 5 R CA 2.170 58.150 56.100 -0.200 0.000 0.943 5 R CB -0.674 29.751 30.300 0.208 0.000 0.846 5 R HN 0.525 nan 8.270 nan 0.000 0.431 6 c N 0.734 119.325 118.600 -0.015 0.000 2.450 6 c HA 0.039 4.600 4.570 -0.014 0.000 0.279 6 c C 2.321 176.410 174.090 -0.003 0.000 1.335 6 c CA 0.482 56.814 56.329 0.005 0.000 1.749 6 c CB -0.651 41.873 42.510 0.023 0.000 1.963 6 c HN 0.565 nan 8.230 nan 0.000 0.501 7 E N 0.983 121.190 120.200 0.012 0.000 2.077 7 E HA -0.165 4.177 4.350 -0.014 0.000 0.193 7 E C 1.931 178.580 176.600 0.081 0.000 0.989 7 E CA 0.732 57.179 56.400 0.080 0.000 0.800 7 E CB -0.422 29.354 29.700 0.126 0.000 0.746 7 E HN 0.467 nan 8.360 nan 0.000 0.452 8 L N 0.461 121.647 121.223 -0.062 0.000 2.056 8 L HA -0.049 4.283 4.340 -0.014 0.000 0.207 8 L C 2.050 178.773 176.870 -0.245 0.000 1.078 8 L CA 1.948 56.556 54.840 -0.386 0.000 0.749 8 L CB -0.857 40.790 42.059 -0.686 0.000 0.901 8 L HN 0.119 nan 8.230 nan 0.000 0.433 9 A N -0.399 122.339 122.820 -0.137 0.000 1.883 9 A HA -0.180 4.131 4.320 -0.014 0.000 0.217 9 A C 2.455 180.019 177.584 -0.034 0.000 1.186 9 A CA 2.066 54.072 52.037 -0.051 0.000 0.624 9 A CB -1.229 17.779 19.000 0.013 0.000 0.822 9 A HN 0.572 nan 8.150 nan 0.000 0.444 10 A N -0.360 122.451 122.820 -0.015 0.000 1.933 10 A HA 0.187 4.499 4.320 -0.014 0.000 0.218 10 A C 2.497 180.087 177.584 0.010 0.000 1.175 10 A CA 2.049 54.090 52.037 0.006 0.000 0.628 10 A CB -0.960 18.053 19.000 0.022 0.000 0.814 10 A HN 1.064 nan 8.150 nan 0.000 0.444 11 A N -0.560 122.261 122.820 0.002 0.000 1.898 11 A HA -0.093 4.219 4.320 -0.014 0.000 0.216 11 A C 2.250 179.848 177.584 0.023 0.000 1.181 11 A CA 1.754 53.813 52.037 0.037 0.000 0.620 11 A CB -0.518 18.476 19.000 -0.010 0.000 0.819 11 A HN 0.520 nan 8.150 nan 0.000 0.442 12 M N -0.915 118.618 119.600 -0.113 0.000 2.175 12 M HA -0.129 4.343 4.480 -0.014 0.000 0.264 12 M C 2.255 178.504 176.300 -0.086 0.000 1.063 12 M CA 1.849 57.054 55.300 -0.159 0.000 1.119 12 M CB -0.251 32.225 32.600 -0.207 0.000 1.377 12 M HN 0.473 nan 8.290 nan 0.000 0.415 13 K N 0.575 120.952 120.400 -0.039 0.000 2.057 13 K HA -0.134 4.178 4.320 -0.014 0.000 0.206 13 K C 1.987 178.575 176.600 -0.018 0.000 1.050 13 K CA 1.296 57.572 56.287 -0.019 0.000 0.935 13 K CB 0.037 32.538 32.500 0.002 0.000 0.715 13 K HN 0.239 nan 8.250 nan 0.000 0.439 14 R N -0.604 119.894 120.500 -0.003 0.000 2.152 14 R HA -0.117 4.215 4.340 -0.014 0.000 0.232 14 R C 1.307 177.527 176.300 -0.133 0.000 1.117 14 R CA 1.356 57.423 56.100 -0.055 0.000 0.981 14 R CB -0.218 30.051 30.300 -0.053 0.000 0.870 14 R HN 0.387 nan 8.270 nan 0.000 0.451 15 H N -1.395 117.602 119.070 -0.121 0.000 2.526 15 H HA 0.193 4.739 4.556 -0.016 0.000 0.274 15 H C 0.967 176.181 175.328 -0.189 0.000 0.999 15 H CA 0.615 56.570 56.048 -0.155 0.000 1.157 15 H CB 0.837 30.483 29.762 -0.193 0.000 1.407 15 H HN 0.418 nan 8.280 nan 0.000 0.568 16 G N 0.404 109.161 108.800 -0.071 0.000 2.132 16 G HA2 -0.271 3.681 3.960 -0.014 0.000 0.234 16 G HA3 -0.271 3.681 3.960 -0.014 0.000 0.234 16 G C 0.946 175.771 174.900 -0.125 0.000 0.989 16 G CA 0.372 45.427 45.100 -0.077 0.000 0.676 16 G HN 0.434 nan 8.290 nan 0.000 0.522 17 L N 0.015 121.095 121.223 -0.238 0.000 2.418 17 L HA 0.159 4.490 4.340 -0.014 0.000 0.218 17 L C 1.285 178.095 176.870 -0.100 0.000 1.125 17 L CA 0.381 54.969 54.840 -0.420 0.000 0.835 17 L CB -0.045 41.455 42.059 -0.933 0.000 0.953 17 L HN 0.242 nan 8.230 nan 0.000 0.454 18 D N 0.845 121.258 120.400 0.022 0.000 2.401 18 D HA -0.049 4.583 4.640 -0.014 0.000 0.254 18 D C 0.695 177.102 176.300 0.179 0.000 1.192 18 D CA 0.417 54.500 54.000 0.139 0.000 0.885 18 D CB 0.303 41.161 40.800 0.098 0.000 1.147 18 D HN 0.026 nan 8.370 nan 0.000 0.478 19 N N 2.562 121.416 118.700 0.257 0.000 2.782 19 N HA -0.293 4.439 4.740 -0.014 0.000 0.251 19 N C -1.154 174.493 175.510 0.229 0.000 1.101 19 N CA 0.344 53.519 53.050 0.207 0.000 0.764 19 N CB -2.016 36.539 38.487 0.114 0.000 1.122 19 N HN 0.485 nan 8.380 nan 0.000 0.561 20 Y N 2.197 122.626 120.300 0.216 0.000 2.605 20 Y HA 0.211 4.754 4.550 -0.013 0.000 0.336 20 Y C 0.918 177.003 175.900 0.308 0.000 1.111 20 Y CA 0.184 58.398 58.100 0.190 0.000 1.422 20 Y CB 0.364 38.876 38.460 0.086 0.000 1.193 20 Y HN 0.141 nan 8.280 nan 0.000 0.526 21 R N 4.084 124.366 120.500 -0.365 0.000 3.627 21 R HA -0.215 4.117 4.340 -0.014 0.000 0.281 21 R C 0.987 177.220 176.300 -0.112 0.000 1.140 21 R CA 0.989 56.957 56.100 -0.220 0.000 0.761 21 R CB -2.282 27.900 30.300 -0.197 0.000 1.181 21 R HN 1.459 nan 8.270 nan 0.000 0.472 22 G N -1.587 107.161 108.800 -0.087 0.000 2.143 22 G HA2 -0.363 3.589 3.960 -0.014 0.000 0.249 22 G HA3 -0.363 3.589 3.960 -0.014 0.000 0.249 22 G C -0.328 174.416 174.900 -0.260 0.000 0.981 22 G CA 0.429 45.419 45.100 -0.183 0.000 0.665 22 G HN 0.369 nan 8.290 nan 0.000 0.528 23 Y N 1.973 122.344 120.300 0.118 0.000 2.369 23 Y HA 0.591 5.133 4.550 -0.014 0.000 0.337 23 Y C 1.083 177.121 175.900 0.231 0.000 0.961 23 Y CA -0.415 57.734 58.100 0.082 0.000 1.186 23 Y CB 1.409 39.797 38.460 -0.119 0.000 1.139 23 Y HN 0.154 nan 8.280 nan 0.000 0.494 24 S N 3.191 119.053 115.700 0.271 0.000 2.576 24 S HA -0.039 4.422 4.470 -0.014 0.000 0.272 24 S C 1.339 176.151 174.600 0.352 0.000 1.352 24 S CA -0.662 57.697 58.200 0.264 0.000 1.021 24 S CB 0.654 63.964 63.200 0.183 0.000 0.887 24 S HN 0.760 nan 8.310 nan 0.000 0.542 25 L N 2.822 124.239 121.223 0.324 0.000 2.043 25 L HA -0.079 4.252 4.340 -0.014 0.000 0.212 25 L C 2.301 179.355 176.870 0.306 0.000 1.075 25 L CA 2.379 57.422 54.840 0.339 0.000 0.752 25 L CB -1.404 40.772 42.059 0.194 0.000 0.891 25 L HN 0.868 nan 8.230 nan 0.000 0.432 26 G N -1.020 107.931 108.800 0.253 0.000 2.448 26 G HA2 -0.295 3.656 3.960 -0.014 0.000 0.219 26 G HA3 -0.295 3.656 3.960 -0.014 0.000 0.219 26 G C 1.469 176.500 174.900 0.217 0.000 1.127 26 G CA 0.769 46.035 45.100 0.275 0.000 0.766 26 G HN 0.490 nan 8.290 nan 0.000 0.552 27 N N 0.309 119.104 118.700 0.158 0.000 2.104 27 N HA -0.129 4.603 4.740 -0.014 0.000 0.190 27 N C 1.965 177.372 175.510 -0.172 0.000 1.024 27 N CA 1.314 54.391 53.050 0.045 0.000 0.853 27 N CB -0.299 38.126 38.487 -0.103 0.000 1.008 27 N HN 0.601 nan 8.380 nan 0.000 0.424 28 W N 1.141 122.399 121.300 -0.069 0.000 2.381 28 W HA -0.023 4.629 4.660 -0.014 0.000 0.301 28 W C 2.375 178.774 176.519 -0.200 0.000 1.205 28 W CA 0.050 57.262 57.345 -0.221 0.000 1.285 28 W CB -0.766 28.566 29.460 -0.214 0.000 1.133 28 W HN -0.195 nan 8.180 nan 0.000 0.521 29 V N -0.327 119.646 119.914 0.098 0.000 2.358 29 V HA -0.338 3.773 4.120 -0.014 0.000 0.246 29 V C 2.198 178.177 176.094 -0.191 0.000 1.047 29 V CA 1.747 64.065 62.300 0.029 0.000 1.035 29 V CB -1.273 30.627 31.823 0.128 0.000 0.658 29 V HN 0.431 nan 8.190 nan 0.000 0.452 30 c N 0.440 118.801 118.600 -0.398 0.000 2.429 30 c HA -0.118 4.444 4.570 -0.014 0.000 0.277 30 c C 3.099 176.975 174.090 -0.357 0.000 1.262 30 c CA 0.902 56.756 56.329 -0.790 0.000 1.733 30 c CB -1.226 40.981 42.510 -0.505 0.000 2.010 30 c HN 0.586 nan 8.230 nan 0.000 0.483 31 A N 0.380 123.102 122.820 -0.163 0.000 1.883 31 A HA 0.059 4.371 4.320 -0.014 0.000 0.217 31 A C 2.486 179.960 177.584 -0.183 0.000 1.186 31 A CA 2.368 54.326 52.037 -0.132 0.000 0.624 31 A CB -1.221 17.572 19.000 -0.345 0.000 0.822 31 A HN 0.861 nan 8.150 nan 0.000 0.444 32 A N -0.184 122.527 122.820 -0.182 0.000 1.933 32 A HA -0.143 4.168 4.320 -0.014 0.000 0.218 32 A C 2.054 179.494 177.584 -0.239 0.000 1.175 32 A CA 2.382 54.358 52.037 -0.103 0.000 0.628 32 A CB -0.414 18.612 19.000 0.043 0.000 0.814 32 A HN 0.487 nan 8.150 nan 0.000 0.444 33 K N -0.521 119.540 120.400 -0.565 0.000 2.032 33 K HA -0.119 4.193 4.320 -0.014 0.000 0.209 33 K C 1.236 177.305 176.600 -0.886 0.000 1.048 33 K CA 1.974 57.500 56.287 -1.268 0.000 0.927 33 K CB -0.624 30.852 32.500 -1.707 0.000 0.712 33 K HN 0.374 nan 8.250 nan 0.000 0.441 34 F N 0.941 120.670 119.950 -0.369 0.000 2.664 34 F HA 0.159 4.679 4.527 -0.011 0.000 0.296 34 F C 2.056 177.779 175.800 -0.128 0.000 1.125 34 F CA 0.401 58.270 58.000 -0.218 0.000 1.444 34 F CB 0.053 38.947 39.000 -0.177 0.000 1.114 34 F HN 0.057 nan 8.300 nan 0.000 0.576 35 E N -0.126 120.087 120.200 0.021 0.000 2.051 35 E HA -0.084 4.258 4.350 -0.014 0.000 0.189 35 E C 1.982 178.589 176.600 0.012 0.000 0.979 35 E CA 1.727 58.157 56.400 0.050 0.000 0.803 35 E CB -0.316 29.430 29.700 0.076 0.000 0.761 35 E HN 0.389 nan 8.360 nan 0.000 0.451 36 S N -0.916 114.756 115.700 -0.046 0.000 2.787 36 S HA 0.105 4.567 4.470 -0.014 0.000 0.255 36 S C 0.458 175.017 174.600 -0.068 0.000 1.051 36 S CA 0.087 58.274 58.200 -0.023 0.000 1.124 36 S CB 0.267 63.484 63.200 0.028 0.000 1.104 36 S HN 0.049 nan 8.310 nan 0.000 0.623 37 N N 1.249 119.820 118.700 -0.215 0.000 2.735 37 N HA -0.218 4.514 4.740 -0.014 0.000 0.248 37 N C -0.526 174.900 175.510 -0.140 0.000 1.083 37 N CA 0.918 53.776 53.050 -0.320 0.000 0.703 37 N CB -2.268 36.120 38.487 -0.165 0.000 1.005 37 N HN 0.578 nan 8.380 nan 0.000 0.550 38 F N -3.796 116.124 119.950 -0.050 0.000 2.988 38 F HA -0.261 4.257 4.527 -0.013 0.000 0.287 38 F C 0.770 176.625 175.800 0.092 0.000 0.781 38 F CA 0.583 58.590 58.000 0.011 0.000 1.221 38 F CB -2.083 36.947 39.000 0.051 0.000 1.392 38 F HN 0.375 nan 8.300 nan 0.000 0.425 39 N N 0.950 119.773 118.700 0.204 0.000 2.437 39 N HA 0.274 5.006 4.740 -0.014 0.000 0.259 39 N C 1.206 176.804 175.510 0.146 0.000 0.983 39 N CA 0.618 53.763 53.050 0.158 0.000 0.937 39 N CB 1.260 39.802 38.487 0.092 0.000 1.122 39 N HN 0.219 nan 8.380 nan 0.000 0.499 40 T N 0.706 115.363 114.554 0.171 0.000 2.977 40 T HA -0.111 4.231 4.350 -0.014 0.000 0.271 40 T C 0.986 175.754 174.700 0.113 0.000 1.105 40 T CA 1.201 63.390 62.100 0.149 0.000 1.116 40 T CB -0.024 68.949 68.868 0.176 0.000 0.878 40 T HN 0.563 nan 8.240 nan 0.000 0.509 41 Q N 0.590 120.447 119.800 0.096 0.000 2.319 41 Q HA 0.465 4.796 4.340 -0.014 0.000 0.202 41 Q C 0.783 176.828 176.000 0.076 0.000 0.896 41 Q CA -0.235 55.618 55.803 0.084 0.000 0.942 41 Q CB 0.314 29.091 28.738 0.065 0.000 1.083 41 Q HN 0.702 nan 8.270 nan 0.000 0.510 42 A N 1.229 124.092 122.820 0.071 0.000 2.511 42 A HA 0.266 4.578 4.320 -0.014 0.000 0.242 42 A C -0.006 177.593 177.584 0.025 0.000 1.069 42 A CA 0.577 52.640 52.037 0.044 0.000 0.763 42 A CB 0.403 19.429 19.000 0.043 0.000 1.001 42 A HN 0.057 nan 8.150 nan 0.000 0.498 43 T N 2.012 116.552 114.554 -0.023 0.000 2.912 43 T HA 0.493 4.835 4.350 -0.014 0.000 0.299 43 T C -0.809 173.825 174.700 -0.111 0.000 1.052 43 T CA -0.550 61.480 62.100 -0.117 0.000 0.996 43 T CB 1.281 70.088 68.868 -0.101 0.000 1.070 43 T HN 0.717 nan 8.240 nan 0.000 0.465 44 N N 1.668 120.275 118.700 -0.155 0.000 2.504 44 N HA 0.304 5.035 4.740 -0.014 0.000 0.280 44 N C -0.949 174.483 175.510 -0.130 0.000 1.052 44 N CA -0.672 52.317 53.050 -0.101 0.000 0.887 44 N CB 0.941 39.392 38.487 -0.059 0.000 1.323 44 N HN 0.375 nan 8.380 nan 0.000 0.509 45 R N 2.655 123.096 120.500 -0.098 0.000 2.196 45 R HA 0.358 4.690 4.340 -0.014 0.000 0.340 45 R C -0.383 175.887 176.300 -0.050 0.000 1.043 45 R CA -0.673 55.377 56.100 -0.083 0.000 0.883 45 R CB 0.432 30.695 30.300 -0.061 0.000 1.078 45 R HN 0.552 nan 8.270 nan 0.000 0.462 46 N N 0.722 119.396 118.700 -0.043 0.000 2.463 46 N HA 0.032 4.763 4.740 -0.014 0.000 0.270 46 N C 1.222 176.722 175.510 -0.018 0.000 1.205 46 N CA -0.092 52.941 53.050 -0.029 0.000 0.974 46 N CB 1.343 39.813 38.487 -0.028 0.000 1.197 46 N HN 0.508 nan 8.380 nan 0.000 0.504 47 T N -3.040 111.505 114.554 -0.015 0.000 3.085 47 T HA -0.117 4.225 4.350 -0.014 0.000 0.263 47 T C 0.757 175.454 174.700 -0.006 0.000 1.127 47 T CA 0.658 62.753 62.100 -0.009 0.000 1.103 47 T CB -0.192 68.670 68.868 -0.009 0.000 0.921 47 T HN 0.553 nan 8.240 nan 0.000 0.510 48 D N 0.729 121.124 120.400 -0.008 0.000 2.340 48 D HA 0.228 4.859 4.640 -0.014 0.000 0.220 48 D C 1.655 177.957 176.300 0.004 0.000 1.039 48 D CA 0.517 54.514 54.000 -0.004 0.000 0.866 48 D CB -0.701 40.093 40.800 -0.010 0.000 0.913 48 D HN 0.563 nan 8.370 nan 0.000 0.523 49 G N -0.801 108.003 108.800 0.006 0.000 2.195 49 G HA2 -0.258 3.693 3.960 -0.014 0.000 0.246 49 G HA3 -0.258 3.693 3.960 -0.014 0.000 0.246 49 G C 0.343 175.259 174.900 0.026 0.000 0.984 49 G CA 0.295 45.404 45.100 0.016 0.000 0.633 49 G HN 0.624 nan 8.290 nan 0.000 0.525 50 S N -0.298 115.415 115.700 0.020 0.000 2.672 50 S HA 0.797 5.259 4.470 -0.014 0.000 0.276 50 S C 0.119 174.724 174.600 0.009 0.000 1.207 50 S CA 0.809 59.031 58.200 0.037 0.000 1.002 50 S CB 1.443 64.661 63.200 0.031 0.000 0.998 50 S HN 0.589 nan 8.310 nan 0.000 0.542 51 T N 2.503 117.066 114.554 0.016 0.000 2.912 51 T HA 0.421 4.762 4.350 -0.014 0.000 0.299 51 T C -1.823 172.777 174.700 -0.167 0.000 1.052 51 T CA -0.801 61.202 62.100 -0.161 0.000 0.996 51 T CB 1.292 69.957 68.868 -0.338 0.000 1.070 51 T HN 0.552 nan 8.240 nan 0.000 0.465 52 D N 1.767 122.027 120.400 -0.232 0.000 2.193 52 D HA 0.381 5.012 4.640 -0.014 0.000 0.244 52 D C -0.947 175.226 176.300 -0.211 0.000 1.064 52 D CA -0.066 53.880 54.000 -0.089 0.000 0.845 52 D CB 1.261 42.050 40.800 -0.018 0.000 1.148 52 D HN 0.432 nan 8.370 nan 0.000 0.464 53 Y N 0.414 120.764 120.300 0.083 0.000 2.376 53 Y HA 0.496 5.037 4.550 -0.015 0.000 0.340 53 Y C 1.151 177.098 175.900 0.079 0.000 0.965 53 Y CA -0.280 57.864 58.100 0.075 0.000 1.078 53 Y CB 2.152 40.657 38.460 0.075 0.000 1.193 53 Y HN 0.663 nan 8.280 nan 0.000 0.452 54 G N 1.999 110.923 108.800 0.208 0.000 2.681 54 G HA2 -0.297 3.655 3.960 -0.014 0.000 0.220 54 G HA3 -0.297 3.655 3.960 -0.014 0.000 0.220 54 G C 0.582 175.549 174.900 0.112 0.000 1.353 54 G CA -0.083 45.109 45.100 0.153 0.000 0.872 54 G HN 0.838 nan 8.290 nan 0.000 0.557 55 I N -0.215 120.405 120.570 0.084 0.000 2.454 55 I HA 0.026 4.188 4.170 -0.014 0.000 0.254 55 I C 1.985 178.123 176.117 0.035 0.000 1.156 55 I CA 1.492 62.825 61.300 0.055 0.000 1.433 55 I CB -0.131 37.876 38.000 0.013 0.000 1.082 55 I HN 0.369 nan 8.210 nan 0.000 0.432 56 L N 0.366 121.628 121.223 0.064 0.000 2.857 56 L HA 0.191 4.523 4.340 -0.014 0.000 0.249 56 L C 0.078 177.128 176.870 0.299 0.000 1.172 56 L CA -0.135 54.766 54.840 0.103 0.000 0.980 56 L CB 0.226 42.317 42.059 0.053 0.000 1.299 56 L HN 0.188 nan 8.230 nan 0.000 0.535 57 Q N 1.042 120.968 119.800 0.210 0.000 2.443 57 Q HA -0.183 4.149 4.340 -0.014 0.000 0.337 57 Q C -0.227 175.907 176.000 0.223 0.000 1.401 57 Q CA 0.967 56.886 55.803 0.194 0.000 0.943 57 Q CB -1.651 27.182 28.738 0.158 0.000 1.177 57 Q HN 0.499 nan 8.270 nan 0.000 0.394 58 I N 1.109 121.826 120.570 0.245 0.000 2.441 58 I HA 0.101 4.263 4.170 -0.014 0.000 0.287 58 I C 1.211 177.502 176.117 0.289 0.000 1.049 58 I CA -0.055 61.375 61.300 0.217 0.000 1.381 58 I CB 0.692 38.808 38.000 0.194 0.000 1.409 58 I HN 0.161 nan 8.210 nan 0.000 0.523 59 N N 3.676 122.559 118.700 0.305 0.000 2.518 59 N HA 0.053 4.784 4.740 -0.014 0.000 0.283 59 N C 0.848 176.548 175.510 0.318 0.000 1.119 59 N CA -0.162 53.049 53.050 0.268 0.000 0.983 59 N CB 1.443 40.016 38.487 0.143 0.000 1.139 59 N HN 0.682 nan 8.380 nan 0.000 0.465 60 S N 2.884 118.747 115.700 0.273 0.000 2.603 60 S HA -0.003 4.459 4.470 -0.014 0.000 0.220 60 S C 1.645 176.329 174.600 0.140 0.000 0.967 60 S CA 0.068 58.412 58.200 0.240 0.000 0.920 60 S CB 0.095 63.484 63.200 0.315 0.000 0.773 60 S HN 0.656 nan 8.310 nan 0.000 0.529 61 R N -0.339 120.221 120.500 0.099 0.000 2.062 61 R HA 0.029 4.361 4.340 -0.014 0.000 0.226 61 R C 1.331 177.721 176.300 0.151 0.000 1.125 61 R CA 1.496 57.656 56.100 0.099 0.000 0.966 61 R CB -0.115 30.223 30.300 0.063 0.000 0.861 61 R HN 0.529 nan 8.270 nan 0.000 0.433 62 W N -1.364 119.713 121.300 -0.372 0.000 2.683 62 W HA 0.158 4.809 4.660 -0.014 0.000 0.267 62 W C 1.340 177.426 176.519 -0.722 0.000 1.243 62 W CA -0.243 56.644 57.345 -0.762 0.000 1.380 62 W CB -0.631 28.014 29.460 -1.359 0.000 1.063 62 W HN 0.149 nan 8.180 nan 0.000 0.599 63 W N -0.814 120.611 121.300 0.208 0.000 2.777 63 W HA 0.183 4.835 4.660 -0.014 0.000 0.260 63 W C 0.700 177.264 176.519 0.074 0.000 1.194 63 W CA 0.456 57.879 57.345 0.130 0.000 1.447 63 W CB -0.261 29.263 29.460 0.107 0.000 1.009 63 W HN -0.349 nan 8.180 nan 0.000 0.613 64 c N -0.385 118.360 118.600 0.241 0.000 3.080 64 c HA 0.656 5.218 4.570 -0.014 0.000 0.307 64 c C -0.553 173.568 174.090 0.050 0.000 1.311 64 c CA -1.268 55.128 56.329 0.111 0.000 1.533 64 c CB 0.994 43.537 42.510 0.055 0.000 1.970 64 c HN 0.157 nan 8.230 nan 0.000 0.467 65 N N 1.070 119.772 118.700 0.002 0.000 2.425 65 N HA 0.405 5.137 4.740 -0.014 0.000 0.268 65 N C 0.106 175.593 175.510 -0.039 0.000 0.991 65 N CA -0.089 52.958 53.050 -0.005 0.000 0.931 65 N CB 1.010 39.493 38.487 -0.006 0.000 1.130 65 N HN 0.873 nan 8.380 nan 0.000 0.493 66 D N 2.124 122.521 120.400 -0.005 0.000 2.433 66 D HA 0.192 4.824 4.640 -0.014 0.000 0.211 66 D C 1.113 177.432 176.300 0.030 0.000 1.114 66 D CA 0.286 54.286 54.000 0.001 0.000 0.837 66 D CB -0.324 40.521 40.800 0.075 0.000 0.984 66 D HN 0.659 nan 8.370 nan 0.000 0.505 67 G N 1.112 109.928 108.800 0.026 0.000 2.184 67 G HA2 -0.387 3.564 3.960 -0.014 0.000 0.264 67 G HA3 -0.387 3.564 3.960 -0.014 0.000 0.264 67 G C 1.224 176.143 174.900 0.033 0.000 0.975 67 G CA 0.462 45.576 45.100 0.024 0.000 0.642 67 G HN 0.466 nan 8.290 nan 0.000 0.536 68 R N -0.507 120.022 120.500 0.048 0.000 2.487 68 R HA 0.182 4.514 4.340 -0.014 0.000 0.272 68 R C -0.020 176.310 176.300 0.049 0.000 0.928 68 R CA 0.464 56.593 56.100 0.048 0.000 1.077 68 R CB 0.744 31.080 30.300 0.060 0.000 1.265 68 R HN 0.302 nan 8.270 nan 0.000 0.537 69 T N 3.477 118.064 114.554 0.055 0.000 2.767 69 T HA 0.316 4.657 4.350 -0.014 0.000 0.284 69 T C -2.459 172.264 174.700 0.039 0.000 0.973 69 T CA -1.487 60.645 62.100 0.054 0.000 0.996 69 T CB 1.875 70.788 68.868 0.076 0.000 0.927 69 T HN -0.112 nan 8.240 nan 0.000 0.456 70 P HA 0.313 nan 4.420 nan 0.000 0.269 70 P C 0.994 178.312 177.300 0.030 0.000 1.209 70 P CA 0.359 63.474 63.100 0.025 0.000 0.776 70 P CB 0.317 32.030 31.700 0.021 0.000 0.876 71 G N 1.128 109.939 108.800 0.019 0.000 2.143 71 G HA2 -0.266 3.686 3.960 -0.014 0.000 0.248 71 G HA3 -0.266 3.686 3.960 -0.014 0.000 0.248 71 G C 0.439 175.345 174.900 0.009 0.000 0.991 71 G CA 0.221 45.331 45.100 0.016 0.000 0.689 71 G HN 0.795 nan 8.290 nan 0.000 0.522 72 S N -0.629 115.074 115.700 0.006 0.000 2.546 72 S HA 0.370 4.832 4.470 -0.014 0.000 0.290 72 S C 1.716 176.281 174.600 -0.057 0.000 1.290 72 S CA 0.692 58.891 58.200 -0.003 0.000 1.069 72 S CB 0.462 63.665 63.200 0.006 0.000 0.846 72 S HN 0.508 nan 8.310 nan 0.000 0.495 73 R N 2.826 123.265 120.500 -0.102 0.000 2.250 73 R HA 0.163 4.494 4.340 -0.014 0.000 0.194 73 R C 0.319 176.544 176.300 -0.124 0.000 0.927 73 R CA 0.210 56.200 56.100 -0.184 0.000 1.052 73 R CB -0.236 29.831 30.300 -0.388 0.000 1.055 73 R HN 0.774 nan 8.270 nan 0.000 0.537 74 N N 1.507 120.167 118.700 -0.066 0.000 2.688 74 N HA -0.178 4.554 4.740 -0.014 0.000 0.258 74 N C 0.224 175.742 175.510 0.014 0.000 1.016 74 N CA 0.216 53.265 53.050 -0.002 0.000 0.747 74 N CB -1.002 37.485 38.487 0.001 0.000 0.895 74 N HN 0.284 nan 8.380 nan 0.000 0.543 75 L N -1.380 119.853 121.223 0.016 0.000 2.291 75 L HA -0.092 4.240 4.340 -0.014 0.000 0.214 75 L C 2.036 179.031 176.870 0.208 0.000 1.120 75 L CA 0.963 55.849 54.840 0.076 0.000 0.799 75 L CB -0.194 41.873 42.059 0.013 0.000 0.925 75 L HN 0.465 nan 8.230 nan 0.000 0.446 76 c N -0.345 118.417 118.600 0.270 0.000 2.562 76 c HA 0.099 4.661 4.570 -0.014 0.000 0.266 76 c C 1.343 175.498 174.090 0.107 0.000 1.382 76 c CA -0.344 56.105 56.329 0.199 0.000 1.742 76 c CB -1.500 41.133 42.510 0.205 0.000 1.812 76 c HN 0.730 nan 8.230 nan 0.000 0.559 77 N N 0.874 119.623 118.700 0.082 0.000 2.727 77 N HA -0.190 4.542 4.740 -0.014 0.000 0.251 77 N C -0.631 174.899 175.510 0.033 0.000 1.040 77 N CA 1.102 54.178 53.050 0.044 0.000 0.712 77 N CB -1.385 37.123 38.487 0.035 0.000 0.912 77 N HN 0.766 nan 8.380 nan 0.000 0.545 78 I N -3.798 116.792 120.570 0.033 0.000 2.913 78 I HA 0.706 4.868 4.170 -0.014 0.000 0.302 78 I C -2.643 173.468 176.117 -0.009 0.000 1.246 78 I CA -2.254 59.054 61.300 0.013 0.000 1.010 78 I CB 2.611 40.620 38.000 0.015 0.000 1.259 78 I HN -0.219 nan 8.210 nan 0.000 0.434 79 P HA 0.139 nan 4.420 nan 0.000 0.271 79 P C 0.473 177.700 177.300 -0.122 0.000 1.216 79 P CA -0.163 62.898 63.100 -0.065 0.000 0.776 79 P CB 1.209 32.877 31.700 -0.052 0.000 0.881 80 c N 1.554 120.013 118.600 -0.236 0.000 2.419 80 c HA -0.120 4.441 4.570 -0.014 0.000 0.281 80 c C 2.928 176.758 174.090 -0.433 0.000 1.336 80 c CA 1.672 57.710 56.329 -0.484 0.000 1.770 80 c CB -1.876 39.964 42.510 -1.117 0.000 1.929 80 c HN 0.714 nan 8.230 nan 0.000 0.509 81 S N 1.920 117.461 115.700 -0.264 0.000 2.419 81 S HA -0.111 4.350 4.470 -0.014 0.000 0.233 81 S C 1.900 176.465 174.600 -0.058 0.000 1.016 81 S CA 1.307 59.437 58.200 -0.117 0.000 0.974 81 S CB -0.481 62.686 63.200 -0.055 0.000 0.786 81 S HN 0.645 nan 8.310 nan 0.000 0.492 82 A N 1.672 124.456 122.820 -0.061 0.000 2.070 82 A HA 0.211 4.522 4.320 -0.014 0.000 0.220 82 A C 2.098 179.677 177.584 -0.009 0.000 1.159 82 A CA 1.041 53.063 52.037 -0.025 0.000 0.656 82 A CB -0.716 18.271 19.000 -0.021 0.000 0.800 82 A HN 0.594 nan 8.150 nan 0.000 0.453 83 L N -0.911 120.303 121.223 -0.015 0.000 2.599 83 L HA 0.112 4.444 4.340 -0.014 0.000 0.230 83 L C 1.042 177.957 176.870 0.075 0.000 1.141 83 L CA 0.177 55.037 54.840 0.033 0.000 0.877 83 L CB -0.104 41.992 42.059 0.062 0.000 1.009 83 L HN 0.320 nan 8.230 nan 0.000 0.447 84 L N -1.494 119.770 121.223 0.069 0.000 2.818 84 L HA 0.193 4.525 4.340 -0.014 0.000 0.243 84 L C 1.028 177.939 176.870 0.068 0.000 1.185 84 L CA -0.161 54.736 54.840 0.094 0.000 0.988 84 L CB 0.409 42.538 42.059 0.118 0.000 1.292 84 L HN 0.032 nan 8.230 nan 0.000 0.519 85 S N -0.278 115.453 115.700 0.052 0.000 2.593 85 S HA 0.061 4.523 4.470 -0.014 0.000 0.269 85 S C 1.508 176.148 174.600 0.067 0.000 1.334 85 S CA 0.169 58.397 58.200 0.046 0.000 1.015 85 S CB 1.221 64.440 63.200 0.032 0.000 0.912 85 S HN 0.426 nan 8.310 nan 0.000 0.541 86 S N 1.617 117.351 115.700 0.057 0.000 2.428 86 S HA -0.043 4.419 4.470 -0.014 0.000 0.230 86 S C 0.390 175.062 174.600 0.119 0.000 1.014 86 S CA 0.555 58.796 58.200 0.069 0.000 0.957 86 S CB -0.403 62.800 63.200 0.005 0.000 0.784 86 S HN 0.792 nan 8.310 nan 0.000 0.499 87 D N 1.625 122.077 120.400 0.086 0.000 2.308 87 D HA 0.225 4.856 4.640 -0.014 0.000 0.251 87 D C 1.002 177.322 176.300 0.034 0.000 1.127 87 D CA -0.474 53.577 54.000 0.085 0.000 0.876 87 D CB 0.692 41.526 40.800 0.058 0.000 1.176 87 D HN 0.408 nan 8.370 nan 0.000 0.446 88 I N 1.042 121.585 120.570 -0.046 0.000 3.684 88 I HA 0.071 4.233 4.170 -0.014 0.000 0.304 88 I C 1.630 177.577 176.117 -0.283 0.000 1.278 88 I CA 0.209 61.396 61.300 -0.188 0.000 1.272 88 I CB -0.471 37.323 38.000 -0.344 0.000 1.029 88 I HN 0.409 nan 8.210 nan 0.000 0.458 89 T N 0.292 114.723 114.554 -0.206 0.000 2.684 89 T HA -0.164 4.178 4.350 -0.014 0.000 0.267 89 T C 2.018 176.659 174.700 -0.098 0.000 1.036 89 T CA 1.545 63.559 62.100 -0.143 0.000 1.148 89 T CB -0.488 68.439 68.868 0.097 0.000 0.863 89 T HN 0.475 nan 8.240 nan 0.000 0.436 90 A N 1.166 123.951 122.820 -0.058 0.000 1.930 90 A HA 0.043 4.354 4.320 -0.014 0.000 0.217 90 A C 2.761 180.312 177.584 -0.054 0.000 1.175 90 A CA 1.977 53.991 52.037 -0.038 0.000 0.627 90 A CB -1.087 17.904 19.000 -0.015 0.000 0.815 90 A HN 0.580 nan 8.150 nan 0.000 0.443 91 S N -0.470 115.187 115.700 -0.072 0.000 2.368 91 S HA -0.122 4.339 4.470 -0.014 0.000 0.225 91 S C 1.889 176.410 174.600 -0.130 0.000 1.030 91 S CA 1.427 59.586 58.200 -0.068 0.000 0.999 91 S CB -0.393 62.768 63.200 -0.065 0.000 0.844 91 S HN 0.347 nan 8.310 nan 0.000 0.459 92 V N 2.875 122.653 119.914 -0.226 0.000 2.358 92 V HA -0.149 3.963 4.120 -0.014 0.000 0.246 92 V C 2.103 178.040 176.094 -0.260 0.000 1.047 92 V CA 1.494 63.604 62.300 -0.316 0.000 1.035 92 V CB -0.761 30.820 31.823 -0.404 0.000 0.658 92 V HN 0.414 nan 8.190 nan 0.000 0.452 93 N N -0.534 118.067 118.700 -0.165 0.000 2.120 93 N HA -0.181 4.551 4.740 -0.014 0.000 0.188 93 N C 1.848 177.302 175.510 -0.094 0.000 1.024 93 N CA 1.776 54.754 53.050 -0.121 0.000 0.852 93 N CB -0.840 37.613 38.487 -0.056 0.000 1.003 93 N HN 0.556 nan 8.380 nan 0.000 0.424 94 c N 0.842 119.404 118.600 -0.063 0.000 2.457 94 c HA 0.202 4.764 4.570 -0.014 0.000 0.278 94 c C 2.741 176.784 174.090 -0.078 0.000 1.309 94 c CA 0.843 57.152 56.329 -0.033 0.000 1.735 94 c CB -1.205 41.314 42.510 0.015 0.000 1.992 94 c HN 0.458 nan 8.230 nan 0.000 0.493 95 A N 0.428 123.219 122.820 -0.047 0.000 1.940 95 A HA -0.193 4.119 4.320 -0.014 0.000 0.219 95 A C 2.201 179.801 177.584 0.027 0.000 1.176 95 A CA 1.857 53.949 52.037 0.092 0.000 0.631 95 A CB -0.573 18.447 19.000 0.033 0.000 0.814 95 A HN 0.760 nan 8.150 nan 0.000 0.446 96 K N -0.550 119.732 120.400 -0.196 0.000 2.097 96 K HA -0.174 4.138 4.320 -0.014 0.000 0.206 96 K C 2.167 178.799 176.600 0.054 0.000 1.049 96 K CA 1.610 57.747 56.287 -0.250 0.000 0.933 96 K CB -0.099 32.091 32.500 -0.517 0.000 0.717 96 K HN 0.367 nan 8.250 nan 0.000 0.442 97 K N 1.726 122.130 120.400 0.006 0.000 2.057 97 K HA -0.073 4.239 4.320 -0.014 0.000 0.206 97 K C 1.729 178.333 176.600 0.007 0.000 1.050 97 K CA 1.191 57.515 56.287 0.062 0.000 0.935 97 K CB -0.258 32.293 32.500 0.085 0.000 0.715 97 K HN 0.054 nan 8.250 nan 0.000 0.439 98 I N 0.066 120.486 120.570 -0.249 0.000 2.151 98 I HA -0.303 3.858 4.170 -0.014 0.000 0.243 98 I C 2.015 178.073 176.117 -0.098 0.000 1.080 98 I CA 1.292 62.256 61.300 -0.560 0.000 1.339 98 I CB -0.284 37.142 38.000 -0.956 0.000 1.039 98 I HN -0.033 nan 8.210 nan 0.000 0.409 99 V N -0.222 119.757 119.914 0.107 0.000 2.515 99 V HA -0.214 3.898 4.120 -0.014 0.000 0.250 99 V C 2.373 178.590 176.094 0.206 0.000 1.058 99 V CA 1.887 64.316 62.300 0.214 0.000 1.064 99 V CB -0.407 31.671 31.823 0.425 0.000 0.675 99 V HN 0.357 nan 8.190 nan 0.000 0.461 100 S N -0.439 115.393 115.700 0.219 0.000 2.453 100 S HA -0.108 4.353 4.470 -0.014 0.000 0.231 100 S C 1.292 175.986 174.600 0.156 0.000 1.005 100 S CA 0.763 59.070 58.200 0.178 0.000 0.949 100 S CB -0.262 63.051 63.200 0.189 0.000 0.774 100 S HN 0.545 nan 8.310 nan 0.000 0.510 101 D N 0.792 121.306 120.400 0.189 0.000 2.344 101 D HA 0.280 4.912 4.640 -0.014 0.000 0.242 101 D C 1.246 177.671 176.300 0.209 0.000 1.159 101 D CA 0.323 54.458 54.000 0.225 0.000 0.859 101 D CB -0.242 40.781 40.800 0.372 0.000 0.925 101 D HN 0.435 nan 8.370 nan 0.000 0.510 102 G N 0.629 109.525 108.800 0.160 0.000 2.141 102 G HA2 -0.246 3.705 3.960 -0.014 0.000 0.242 102 G HA3 -0.246 3.705 3.960 -0.014 0.000 0.242 102 G C 0.202 175.186 174.900 0.140 0.000 0.982 102 G CA -0.500 44.681 45.100 0.134 0.000 0.662 102 G HN 0.287 nan 8.290 nan 0.000 0.527 103 N N 0.569 119.354 118.700 0.142 0.000 2.456 103 N HA 0.586 5.318 4.740 -0.014 0.000 0.296 103 N C 0.838 176.394 175.510 0.076 0.000 1.102 103 N CA 0.363 53.470 53.050 0.096 0.000 0.924 103 N CB 1.705 40.219 38.487 0.046 0.000 1.186 103 N HN 0.332 nan 8.380 nan 0.000 0.492 104 G N -0.013 108.821 108.800 0.057 0.000 2.574 104 G HA2 0.228 4.180 3.960 -0.014 0.000 0.248 104 G HA3 0.228 4.180 3.960 -0.014 0.000 0.248 104 G C 0.903 175.684 174.900 -0.198 0.000 1.422 104 G CA -0.382 44.739 45.100 0.036 0.000 1.051 104 G HN 0.482 nan 8.290 nan 0.000 0.560 105 M N -0.091 119.125 119.600 -0.640 0.000 2.632 105 M HA -0.026 4.445 4.480 -0.014 0.000 0.256 105 M C 1.884 177.972 176.300 -0.354 0.000 1.080 105 M CA 0.541 55.320 55.300 -0.868 0.000 1.084 105 M CB -0.381 30.866 32.600 -2.254 0.000 1.439 105 M HN 0.495 nan 8.290 nan 0.000 0.509 106 N N 0.917 119.564 118.700 -0.088 0.000 2.513 106 N HA -0.108 4.624 4.740 -0.014 0.000 0.187 106 N C 1.635 177.174 175.510 0.049 0.000 1.056 106 N CA 0.871 54.028 53.050 0.178 0.000 0.907 106 N CB -0.105 38.474 38.487 0.155 0.000 0.954 106 N HN 0.351 nan 8.380 nan 0.000 0.445 107 A N 0.218 122.964 122.820 -0.123 0.000 2.070 107 A HA -0.122 4.189 4.320 -0.014 0.000 0.220 107 A C 0.194 177.523 177.584 -0.425 0.000 1.159 107 A CA 0.696 52.522 52.037 -0.352 0.000 0.656 107 A CB -0.122 18.471 19.000 -0.679 0.000 0.800 107 A HN 0.339 nan 8.150 nan 0.000 0.453 108 W N 0.053 121.326 121.300 -0.045 0.000 2.291 108 W HA 0.389 5.041 4.660 -0.013 0.000 0.312 108 W C 0.609 177.174 176.519 0.075 0.000 1.061 108 W CA -0.867 56.481 57.345 0.004 0.000 1.296 108 W CB 1.126 30.577 29.460 -0.016 0.000 1.223 108 W HN -0.031 nan 8.180 nan 0.000 0.421 109 V N 3.657 123.677 119.914 0.177 0.000 2.392 109 V HA -0.321 3.791 4.120 -0.014 0.000 0.249 109 V C 2.239 178.405 176.094 0.119 0.000 1.059 109 V CA 2.604 64.973 62.300 0.115 0.000 1.051 109 V CB -0.969 30.882 31.823 0.046 0.000 0.658 109 V HN 0.695 nan 8.190 nan 0.000 0.455 110 A N -1.168 121.747 122.820 0.159 0.000 1.969 110 A HA -0.234 4.078 4.320 -0.014 0.000 0.218 110 A C 1.917 179.551 177.584 0.083 0.000 1.169 110 A CA 1.503 53.597 52.037 0.095 0.000 0.635 110 A CB -0.758 18.325 19.000 0.138 0.000 0.810 110 A HN 0.737 nan 8.150 nan 0.000 0.445 111 W N 0.655 121.968 121.300 0.022 0.000 2.355 111 W HA -0.168 4.483 4.660 -0.015 0.000 0.309 111 W C 2.387 178.883 176.519 -0.038 0.000 1.206 111 W CA 2.019 59.341 57.345 -0.038 0.000 1.284 111 W CB -0.167 29.250 29.460 -0.071 0.000 1.145 111 W HN 0.266 nan 8.180 nan 0.000 0.502 112 R N 0.144 120.714 120.500 0.117 0.000 2.096 112 R HA -0.172 4.160 4.340 -0.014 0.000 0.235 112 R C 1.619 177.777 176.300 -0.236 0.000 1.127 112 R CA 1.838 57.874 56.100 -0.106 0.000 0.968 112 R CB -0.473 29.896 30.300 0.116 0.000 0.861 112 R HN 0.191 nan 8.270 nan 0.000 0.440 113 N N -0.205 118.392 118.700 -0.172 0.000 2.409 113 N HA 0.001 4.733 4.740 -0.014 0.000 0.174 113 N C 0.977 176.322 175.510 -0.276 0.000 1.037 113 N CA 0.795 53.733 53.050 -0.186 0.000 0.898 113 N CB 0.319 38.729 38.487 -0.128 0.000 1.010 113 N HN 0.253 nan 8.380 nan 0.000 0.445 114 R N -1.470 118.816 120.500 -0.358 0.000 2.517 114 R HA 0.332 4.663 4.340 -0.014 0.000 0.265 114 R C 0.820 176.880 176.300 -0.401 0.000 0.921 114 R CA 0.095 55.901 56.100 -0.491 0.000 1.054 114 R CB 0.531 30.288 30.300 -0.904 0.000 1.340 114 R HN 0.138 nan 8.270 nan 0.000 0.551 115 c N 0.542 118.877 118.600 -0.441 0.000 2.553 115 c HA 0.193 4.755 4.570 -0.014 0.000 0.447 115 c C 1.066 174.813 174.090 -0.572 0.000 1.351 115 c CA -0.444 55.638 56.329 -0.411 0.000 2.354 115 c CB 0.191 42.425 42.510 -0.459 0.000 2.905 115 c HN 0.244 nan 8.230 nan 0.000 0.554 116 K N 1.303 121.093 120.400 -1.015 0.000 2.511 116 K HA 0.287 4.598 4.320 -0.014 0.000 0.280 116 K C 1.165 177.547 176.600 -0.362 0.000 1.008 116 K CA 1.310 57.091 56.287 -0.844 0.000 1.050 116 K CB -0.135 31.760 32.500 -1.008 0.000 0.889 116 K HN 0.660 nan 8.250 nan 0.000 0.484 117 G N 2.446 111.129 108.800 -0.195 0.000 2.179 117 G HA2 -0.304 3.648 3.960 -0.014 0.000 0.260 117 G HA3 -0.304 3.648 3.960 -0.014 0.000 0.260 117 G C 0.201 175.064 174.900 -0.061 0.000 0.977 117 G CA 0.765 45.808 45.100 -0.096 0.000 0.641 117 G HN 0.861 nan 8.290 nan 0.000 0.533 118 T N -2.153 112.368 114.554 -0.055 0.000 2.897 118 T HA 0.540 4.882 4.350 -0.014 0.000 0.278 118 T C -0.101 174.629 174.700 0.051 0.000 0.981 118 T CA 0.242 62.344 62.100 0.003 0.000 0.973 118 T CB 2.014 70.902 68.868 0.033 0.000 1.092 118 T HN 0.157 nan 8.240 nan 0.000 0.543 119 D N 1.263 121.699 120.400 0.060 0.000 2.470 119 D HA 0.129 4.761 4.640 -0.014 0.000 0.226 119 D C 1.471 177.849 176.300 0.131 0.000 1.196 119 D CA -0.570 53.471 54.000 0.067 0.000 0.979 119 D CB -0.147 40.665 40.800 0.021 0.000 1.059 119 D HN 0.506 nan 8.370 nan 0.000 0.515 120 V N 1.428 121.464 119.914 0.202 0.000 3.141 120 V HA -0.109 4.003 4.120 -0.014 0.000 0.265 120 V C 1.929 178.215 176.094 0.319 0.000 1.126 120 V CA 0.926 63.449 62.300 0.371 0.000 1.141 120 V CB -0.702 31.318 31.823 0.328 0.000 0.743 120 V HN 0.485 nan 8.190 nan 0.000 0.492 121 Q N 0.674 120.580 119.800 0.176 0.000 2.291 121 Q HA -0.079 4.253 4.340 -0.014 0.000 0.205 121 Q C 2.245 178.287 176.000 0.070 0.000 0.970 121 Q CA 1.365 57.246 55.803 0.130 0.000 0.876 121 Q CB -0.256 28.530 28.738 0.081 0.000 0.935 121 Q HN 0.770 nan 8.270 nan 0.000 0.455 122 A N -0.177 122.633 122.820 -0.016 0.000 2.032 122 A HA -0.196 4.116 4.320 -0.014 0.000 0.221 122 A C 1.281 178.709 177.584 -0.259 0.000 1.165 122 A CA 1.172 53.096 52.037 -0.189 0.000 0.645 122 A CB -0.971 17.827 19.000 -0.336 0.000 0.807 122 A HN 0.634 nan 8.150 nan 0.000 0.453 123 W N -0.184 121.163 121.300 0.078 0.000 2.800 123 W HA 0.132 4.782 4.660 -0.016 0.000 0.249 123 W C 1.714 178.276 176.519 0.073 0.000 1.294 123 W CA 0.767 58.166 57.345 0.089 0.000 1.402 123 W CB -0.057 29.471 29.460 0.114 0.000 1.126 123 W HN 0.514 nan 8.180 nan 0.000 0.652 124 I N -2.485 118.209 120.570 0.206 0.000 4.154 124 I HA 0.322 4.484 4.170 -0.014 0.000 0.334 124 I C 1.063 177.224 176.117 0.073 0.000 1.371 124 I CA -0.528 60.855 61.300 0.139 0.000 1.110 124 I CB -0.277 37.804 38.000 0.136 0.000 1.085 124 I HN -0.327 nan 8.210 nan 0.000 0.398 125 R N 2.268 122.791 120.500 0.039 0.000 2.522 125 R HA 0.284 4.615 4.340 -0.014 0.000 0.284 125 R C 1.207 177.511 176.300 0.007 0.000 1.032 125 R CA 1.462 57.568 56.100 0.011 0.000 1.049 125 R CB 0.369 30.655 30.300 -0.022 0.000 0.956 125 R HN 0.585 nan 8.270 nan 0.000 0.422 126 G N 2.634 111.440 108.800 0.010 0.000 2.199 126 G HA2 -0.290 3.662 3.960 -0.014 0.000 0.254 126 G HA3 -0.290 3.662 3.960 -0.014 0.000 0.254 126 G C 0.030 174.940 174.900 0.017 0.000 0.982 126 G CA 0.098 45.203 45.100 0.009 0.000 0.632 126 G HN 0.667 nan 8.290 nan 0.000 0.529 127 c N 1.798 120.413 118.600 0.026 0.000 2.466 127 c HA 0.629 5.191 4.570 -0.014 0.000 0.379 127 c C 1.096 175.200 174.090 0.024 0.000 1.251 127 c CA -0.865 55.481 56.329 0.028 0.000 2.263 127 c CB 0.546 43.079 42.510 0.038 0.000 2.511 127 c HN 0.550 nan 8.230 nan 0.000 0.573 128 R N 2.670 123.182 120.500 0.020 0.000 2.296 128 R HA 0.521 4.853 4.340 -0.014 0.000 0.323 128 R C -0.590 175.722 176.300 0.019 0.000 1.067 128 R CA 0.008 56.118 56.100 0.017 0.000 0.946 128 R CB 0.101 30.409 30.300 0.014 0.000 0.991 128 R HN 0.606 nan 8.270 nan 0.000 0.448 129 L N 0.000 121.235 121.223 0.020 0.000 2.949 129 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 129 L CA 0.000 54.852 54.840 0.021 0.000 0.813 129 L CB 0.000 42.076 42.059 0.028 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502