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 2pa0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELWLVRHGE TLWNREGRLL GWTDLPMTAE GEAQARRLKG ALPSLPAFSS DATA SEQUENCE DLLRARRTAE LAGFSPRLYP ELREIHFGAL EGALWETLDP RYKEALLRFQ DATA SEQUENCE GFHPPGGESL SAFQERVFRF LEGLKAPAVL FTHGGVVRAV LRALGEDGLV DATA SEQUENCE PPGSAVAVDW PRRVLVRLAL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.372 176.300 0.119 0.000 1.140 1 M CA 0.000 55.360 55.300 0.100 0.000 0.988 1 M CB 0.000 32.668 32.600 0.114 0.000 1.302 2 E N 4.774 125.033 120.200 0.099 0.000 2.351 2 E HA 0.392 4.742 4.350 0.000 0.000 0.266 2 E C -1.692 174.979 176.600 0.119 0.000 1.031 2 E CA 0.199 56.658 56.400 0.098 0.000 0.911 2 E CB 0.634 30.421 29.700 0.145 0.000 0.986 2 E HN 0.582 nan 8.360 nan 0.000 0.446 3 L N 4.850 126.099 121.223 0.043 0.000 2.408 3 L HA 0.453 4.793 4.340 0.000 0.000 0.268 3 L C -1.147 175.680 176.870 -0.071 0.000 0.986 3 L CA -1.018 53.843 54.840 0.036 0.000 0.820 3 L CB 1.434 43.459 42.059 -0.057 0.000 1.303 3 L HN 0.595 nan 8.230 nan 0.000 0.411 4 W N 3.813 125.052 121.300 -0.102 0.000 2.329 4 W HA 0.472 5.132 4.660 -0.000 0.000 0.312 4 W C -0.754 175.641 176.519 -0.207 0.000 1.054 4 W CA -0.406 56.855 57.345 -0.140 0.000 1.245 4 W CB 1.313 30.672 29.460 -0.168 0.000 1.255 4 W HN 0.066 nan 8.180 nan 0.000 0.436 5 L N 5.380 126.563 121.223 -0.067 0.000 2.257 5 L HA 0.446 4.786 4.340 0.000 0.000 0.290 5 L C -0.295 176.518 176.870 -0.096 0.000 1.044 5 L CA -0.800 53.976 54.840 -0.107 0.000 0.810 5 L CB 0.588 42.580 42.059 -0.113 0.000 1.193 5 L HN 0.080 nan 8.230 nan 0.000 0.425 6 V N 4.849 124.660 119.914 -0.172 0.000 2.417 6 V HA 0.464 4.584 4.120 0.000 0.000 0.291 6 V C 0.360 176.407 176.094 -0.080 0.000 1.024 6 V CA -0.891 61.319 62.300 -0.150 0.000 0.861 6 V CB 2.214 33.810 31.823 -0.378 0.000 0.985 6 V HN 0.671 nan 8.190 nan 0.000 0.436 7 R N 3.064 123.533 120.500 -0.053 0.000 2.265 7 R HA 0.391 4.731 4.340 0.000 0.000 0.319 7 R C 0.185 176.432 176.300 -0.088 0.000 1.006 7 R CA -0.641 55.390 56.100 -0.114 0.000 0.880 7 R CB 0.642 30.865 30.300 -0.128 0.000 1.077 7 R HN 1.015 nan 8.270 nan 0.000 0.454 8 H N 1.677 120.748 119.070 0.001 0.000 2.895 8 H HA 0.188 4.744 4.556 0.000 0.000 0.371 8 H C 0.508 175.860 175.328 0.040 0.000 1.219 8 H CA 0.028 56.088 56.048 0.020 0.000 1.431 8 H CB 0.238 29.972 29.762 -0.046 0.000 1.414 8 H HN 0.716 nan 8.280 nan 0.000 0.617 9 G N 0.390 109.343 108.800 0.256 0.000 2.636 9 G HA2 0.186 4.146 3.960 0.000 0.000 0.246 9 G HA3 0.186 4.146 3.960 0.000 0.000 0.246 9 G C -0.522 174.541 174.900 0.271 0.000 1.216 9 G CA -0.347 44.863 45.100 0.182 0.000 0.854 9 G HN 0.974 nan 8.290 nan 0.000 0.572 10 E N -0.859 119.436 120.200 0.158 0.000 2.418 10 E HA 0.382 4.732 4.350 0.000 0.000 0.261 10 E C 0.398 177.082 176.600 0.141 0.000 1.070 10 E CA -0.145 56.350 56.400 0.159 0.000 0.931 10 E CB 0.495 30.255 29.700 0.100 0.000 0.954 10 E HN 0.477 nan 8.360 nan 0.000 0.439 11 T N -0.441 114.202 114.554 0.149 0.000 2.905 11 T HA 0.294 4.644 4.350 0.000 0.000 0.283 11 T C 1.056 175.820 174.700 0.106 0.000 1.031 11 T CA -0.991 61.156 62.100 0.078 0.000 1.002 11 T CB 0.652 69.538 68.868 0.031 0.000 1.200 11 T HN 0.496 nan 8.240 nan 0.000 0.560 12 L N -0.921 120.348 121.223 0.077 0.000 2.191 12 L HA 0.012 4.352 4.340 0.000 0.000 0.212 12 L C 2.085 179.142 176.870 0.312 0.000 1.103 12 L CA 1.089 56.020 54.840 0.152 0.000 0.769 12 L CB -0.369 41.767 42.059 0.129 0.000 0.908 12 L HN 0.671 nan 8.230 nan 0.000 0.438 13 W N 0.207 121.538 121.300 0.052 0.000 2.611 13 W HA -0.111 4.549 4.660 -0.000 0.000 0.251 13 W C 2.331 178.878 176.519 0.047 0.000 1.265 13 W CA 0.744 58.118 57.345 0.049 0.000 1.295 13 W CB -0.999 28.495 29.460 0.057 0.000 1.129 13 W HN 0.306 nan 8.180 nan 0.000 0.630 14 N N 1.260 120.117 118.700 0.262 0.000 2.148 14 N HA -0.146 4.594 4.740 0.000 0.000 0.186 14 N C 1.875 177.445 175.510 0.100 0.000 1.031 14 N CA 1.893 55.037 53.050 0.157 0.000 0.848 14 N CB -0.214 38.355 38.487 0.138 0.000 1.005 14 N HN 0.175 nan 8.380 nan 0.000 0.427 15 R N -0.258 120.304 120.500 0.104 0.000 2.307 15 R HA 0.162 4.502 4.340 0.000 0.000 0.199 15 R C 1.321 177.662 176.300 0.068 0.000 1.000 15 R CA 0.870 57.013 56.100 0.071 0.000 1.023 15 R CB -0.155 30.185 30.300 0.067 0.000 0.908 15 R HN 0.327 nan 8.270 nan 0.000 0.473 16 E N 0.736 120.991 120.200 0.093 0.000 2.318 16 E HA 0.072 4.422 4.350 0.000 0.000 0.193 16 E C 0.429 177.039 176.600 0.017 0.000 0.998 16 E CA 0.398 56.833 56.400 0.058 0.000 0.859 16 E CB 0.450 30.200 29.700 0.083 0.000 0.812 16 E HN 0.576 nan 8.360 nan 0.000 0.492 17 G N 2.077 110.893 108.800 0.027 0.000 2.248 17 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 17 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 17 G C -0.274 174.610 174.900 -0.028 0.000 1.085 17 G CA 0.026 45.132 45.100 0.009 0.000 0.845 17 G HN 0.065 nan 8.290 nan 0.000 0.494 18 R N -0.820 119.620 120.500 -0.100 0.000 2.532 18 R HA 0.614 4.954 4.340 0.000 0.000 0.295 18 R C 0.796 176.976 176.300 -0.200 0.000 0.968 18 R CA -0.995 54.929 56.100 -0.293 0.000 0.916 18 R CB 1.296 31.116 30.300 -0.799 0.000 1.124 18 R HN 0.221 nan 8.270 nan 0.000 0.463 19 L N 3.295 124.327 121.223 -0.317 0.000 2.513 19 L HA 0.073 4.413 4.340 0.000 0.000 0.272 19 L C -0.391 176.422 176.870 -0.096 0.000 1.187 19 L CA 0.001 54.567 54.840 -0.457 0.000 0.895 19 L CB 0.141 41.563 42.059 -1.061 0.000 1.147 19 L HN 0.293 nan 8.230 nan 0.000 0.483 20 L N 3.704 125.069 121.223 0.238 0.000 2.342 20 L HA 0.607 4.947 4.340 0.000 0.000 0.276 20 L C 0.213 177.465 176.870 0.637 0.000 0.997 20 L CA 0.312 55.493 54.840 0.568 0.000 0.838 20 L CB 1.301 43.681 42.059 0.534 0.000 1.224 20 L HN 0.584 nan 8.230 nan 0.000 0.416 21 G N 2.724 111.922 108.800 0.662 0.000 2.694 21 G HA2 0.045 4.005 3.960 0.000 0.000 0.212 21 G HA3 0.045 4.005 3.960 0.000 0.000 0.212 21 G C -0.221 174.948 174.900 0.448 0.000 2.030 21 G CA 0.004 45.398 45.100 0.490 0.000 0.731 21 G HN 0.554 nan 8.290 nan 0.000 0.795 22 W N 2.321 123.690 121.300 0.115 0.000 3.256 22 W HA 0.376 5.036 4.660 0.000 0.000 0.269 22 W C 0.566 177.084 176.519 -0.001 0.000 1.310 22 W CA -0.653 56.672 57.345 -0.033 0.000 1.673 22 W CB -0.836 28.473 29.460 -0.252 0.000 1.115 22 W HN -0.046 nan 8.180 nan 0.000 0.686 23 T N 1.273 115.997 114.554 0.284 0.000 2.769 23 T HA -0.062 4.288 4.350 0.000 0.000 0.293 23 T C 0.062 174.755 174.700 -0.012 0.000 0.931 23 T CA 0.060 62.237 62.100 0.129 0.000 1.139 23 T CB 0.538 69.479 68.868 0.121 0.000 0.881 23 T HN -0.169 nan 8.240 nan 0.000 0.532 24 D N 4.085 124.457 120.400 -0.047 0.000 2.767 24 D HA 0.119 4.759 4.640 0.000 0.000 0.231 24 D C 0.123 176.332 176.300 -0.153 0.000 1.105 24 D CA -0.052 53.895 54.000 -0.089 0.000 1.024 24 D CB -0.451 40.305 40.800 -0.073 0.000 1.123 24 D HN 0.465 nan 8.370 nan 0.000 0.470 25 L N 2.252 123.338 121.223 -0.228 0.000 2.426 25 L HA 0.288 4.628 4.340 0.000 0.000 0.271 25 L C -1.668 175.078 176.870 -0.206 0.000 1.169 25 L CA -1.359 53.303 54.840 -0.296 0.000 0.836 25 L CB 0.975 42.748 42.059 -0.476 0.000 1.112 25 L HN 0.163 nan 8.230 nan 0.000 0.465 26 P HA 0.232 nan 4.420 nan 0.000 0.278 26 P C -0.772 176.464 177.300 -0.106 0.000 1.266 26 P CA -0.688 62.337 63.100 -0.125 0.000 0.807 26 P CB 1.152 32.794 31.700 -0.096 0.000 1.094 27 M N 0.136 119.693 119.600 -0.073 0.000 2.197 27 M HA 0.226 4.706 4.480 0.000 0.000 0.305 27 M C 1.218 177.509 176.300 -0.015 0.000 1.162 27 M CA -0.065 55.217 55.300 -0.029 0.000 1.099 27 M CB 0.695 33.292 32.600 -0.004 0.000 1.430 27 M HN 0.411 nan 8.290 nan 0.000 0.481 28 T N -1.491 113.070 114.554 0.011 0.000 2.810 28 T HA 0.477 4.827 4.350 0.000 0.000 0.277 28 T C 0.999 175.708 174.700 0.014 0.000 0.973 28 T CA -0.391 61.717 62.100 0.013 0.000 0.949 28 T CB 0.942 69.828 68.868 0.030 0.000 1.075 28 T HN 0.671 nan 8.240 nan 0.000 0.537 29 A N -0.154 122.674 122.820 0.013 0.000 1.972 29 A HA -0.022 4.298 4.320 0.000 0.000 0.219 29 A C 2.223 179.818 177.584 0.018 0.000 1.169 29 A CA 1.782 53.826 52.037 0.011 0.000 0.635 29 A CB -1.070 17.936 19.000 0.010 0.000 0.810 29 A HN 0.918 nan 8.150 nan 0.000 0.446 30 E N 0.174 120.389 120.200 0.025 0.000 2.107 30 E HA -0.001 4.349 4.350 0.000 0.000 0.191 30 E C 1.971 178.594 176.600 0.038 0.000 0.982 30 E CA 1.345 57.763 56.400 0.030 0.000 0.809 30 E CB -0.790 28.930 29.700 0.033 0.000 0.756 30 E HN 0.374 nan 8.360 nan 0.000 0.459 31 G N 0.500 109.326 108.800 0.044 0.000 2.422 31 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 31 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 31 G C 1.416 176.345 174.900 0.048 0.000 1.146 31 G CA 0.808 45.944 45.100 0.059 0.000 0.769 31 G HN 0.346 nan 8.290 nan 0.000 0.547 32 E N 0.576 120.793 120.200 0.029 0.000 2.072 32 E HA -0.026 4.324 4.350 0.000 0.000 0.191 32 E C 2.947 179.561 176.600 0.023 0.000 0.985 32 E CA 0.712 57.123 56.400 0.018 0.000 0.801 32 E CB -0.192 29.510 29.700 0.004 0.000 0.750 32 E HN 0.399 nan 8.360 nan 0.000 0.452 33 A N 1.305 124.140 122.820 0.024 0.000 1.940 33 A HA -0.271 4.049 4.320 0.000 0.000 0.219 33 A C 2.057 179.662 177.584 0.035 0.000 1.176 33 A CA 1.490 53.542 52.037 0.025 0.000 0.631 33 A CB -0.441 18.573 19.000 0.023 0.000 0.814 33 A HN 0.181 nan 8.150 nan 0.000 0.446 34 Q N -0.809 119.017 119.800 0.043 0.000 2.079 34 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 34 Q C 2.450 178.490 176.000 0.066 0.000 0.974 34 Q CA 1.348 57.183 55.803 0.053 0.000 0.840 34 Q CB -0.367 28.406 28.738 0.058 0.000 0.898 34 Q HN 0.697 nan 8.270 nan 0.000 0.430 35 A N 1.193 124.052 122.820 0.065 0.000 1.877 35 A HA -0.207 4.113 4.320 0.000 0.000 0.216 35 A C 1.976 179.603 177.584 0.071 0.000 1.186 35 A CA 1.347 53.430 52.037 0.075 0.000 0.620 35 A CB -0.418 18.608 19.000 0.044 0.000 0.822 35 A HN 0.215 nan 8.150 nan 0.000 0.443 36 R N -0.782 119.745 120.500 0.045 0.000 2.091 36 R HA -0.089 4.251 4.340 0.000 0.000 0.238 36 R C 2.363 178.691 176.300 0.047 0.000 1.136 36 R CA 1.405 57.528 56.100 0.037 0.000 0.959 36 R CB -0.327 29.985 30.300 0.020 0.000 0.856 36 R HN 0.464 nan 8.270 nan 0.000 0.437 37 R N 0.619 121.149 120.500 0.049 0.000 2.159 37 R HA -0.088 4.252 4.340 0.000 0.000 0.237 37 R C 2.160 178.499 176.300 0.065 0.000 1.131 37 R CA 0.955 57.084 56.100 0.049 0.000 0.982 37 R CB -0.255 30.073 30.300 0.047 0.000 0.868 37 R HN 0.255 nan 8.270 nan 0.000 0.453 38 L N 0.394 121.672 121.223 0.092 0.000 2.291 38 L HA -0.109 4.231 4.340 0.000 0.000 0.214 38 L C 2.440 179.388 176.870 0.131 0.000 1.120 38 L CA 0.875 55.788 54.840 0.121 0.000 0.799 38 L CB -0.291 41.875 42.059 0.177 0.000 0.925 38 L HN 0.108 nan 8.230 nan 0.000 0.446 39 K N 0.679 121.146 120.400 0.112 0.000 2.160 39 K HA -0.163 4.157 4.320 0.000 0.000 0.206 39 K C 1.646 178.267 176.600 0.034 0.000 1.047 39 K CA 1.422 57.758 56.287 0.082 0.000 0.930 39 K CB -0.181 32.337 32.500 0.030 0.000 0.720 39 K HN 0.359 nan 8.250 nan 0.000 0.450 40 G N -1.480 107.338 108.800 0.028 0.000 3.314 40 G HA2 0.253 4.213 3.960 0.000 0.000 0.238 40 G HA3 0.253 4.213 3.960 0.000 0.000 0.238 40 G C 0.630 175.534 174.900 0.007 0.000 1.184 40 G CA 0.365 45.470 45.100 0.008 0.000 0.806 40 G HN 0.351 nan 8.290 nan 0.000 0.536 41 A N -0.251 122.575 122.820 0.010 0.000 1.917 41 A HA 0.489 4.809 4.320 0.000 0.000 0.200 41 A C 0.826 178.332 177.584 -0.130 0.000 1.671 41 A CA -0.155 51.874 52.037 -0.013 0.000 1.034 41 A CB 0.082 19.105 19.000 0.039 0.000 1.057 41 A HN 0.192 nan 8.150 nan 0.000 0.507 42 L N 2.854 124.006 121.223 -0.118 0.000 2.453 42 L HA 0.231 4.571 4.340 0.000 0.000 0.272 42 L C -1.905 174.814 176.870 -0.252 0.000 1.182 42 L CA -1.451 53.206 54.840 -0.304 0.000 0.858 42 L CB 0.136 42.182 42.059 -0.021 0.000 1.120 42 L HN 0.294 nan 8.230 nan 0.000 0.474 43 P HA 0.087 nan 4.420 nan 0.000 0.276 43 P C -0.665 176.616 177.300 -0.032 0.000 1.244 43 P CA -0.606 62.325 63.100 -0.282 0.000 0.801 43 P CB 0.974 32.435 31.700 -0.400 0.000 1.006 44 S N 1.311 117.002 115.700 -0.015 0.000 3.940 44 S HA 0.349 4.819 4.470 0.000 0.000 0.210 44 S C 0.414 175.066 174.600 0.087 0.000 1.419 44 S CA -0.645 57.575 58.200 0.034 0.000 0.912 44 S CB -1.135 62.021 63.200 -0.073 0.000 1.489 44 S HN 0.264 nan 8.310 nan 0.000 0.469 45 L N 0.639 121.958 121.223 0.160 0.000 2.331 45 L HA 0.600 4.940 4.340 0.000 0.000 0.268 45 L C -2.363 174.613 176.870 0.176 0.000 1.015 45 L CA -3.086 51.833 54.840 0.132 0.000 0.807 45 L CB 0.363 42.489 42.059 0.111 0.000 1.293 45 L HN 0.130 nan 8.230 nan 0.000 0.451 46 P HA 0.050 nan 4.420 nan 0.000 0.265 46 P C -1.120 176.236 177.300 0.092 0.000 1.187 46 P CA 0.145 63.296 63.100 0.085 0.000 0.766 46 P CB 0.570 32.336 31.700 0.110 0.000 0.820 47 A N 2.946 125.756 122.820 -0.017 0.000 2.340 47 A HA 0.802 5.122 4.320 0.000 0.000 0.331 47 A C -1.073 176.381 177.584 -0.216 0.000 1.140 47 A CA -0.347 51.709 52.037 0.031 0.000 0.801 47 A CB 0.600 19.738 19.000 0.231 0.000 1.234 47 A HN 0.386 nan 8.150 nan 0.000 0.469 48 F N 0.095 120.145 119.950 0.166 0.000 2.603 48 F HA 0.792 5.319 4.527 -0.000 0.000 0.317 48 F C 0.476 176.387 175.800 0.185 0.000 1.066 48 F CA -0.267 57.852 58.000 0.199 0.000 0.941 48 F CB 2.596 41.726 39.000 0.217 0.000 1.291 48 F HN 0.602 nan 8.300 nan 0.000 0.472 49 S N 0.223 116.122 115.700 0.332 0.000 2.543 49 S HA 0.427 4.897 4.470 0.000 0.000 0.274 49 S C -1.084 173.576 174.600 0.101 0.000 1.149 49 S CA -0.673 57.650 58.200 0.205 0.000 0.866 49 S CB 1.451 64.757 63.200 0.176 0.000 1.111 49 S HN 0.825 nan 8.310 nan 0.000 0.457 50 S N 1.539 117.269 115.700 0.051 0.000 2.558 50 S HA 0.084 4.554 4.470 0.000 0.000 0.288 50 S C 1.147 175.754 174.600 0.012 0.000 1.318 50 S CA 0.584 58.808 58.200 0.040 0.000 1.056 50 S CB 0.246 63.548 63.200 0.169 0.000 0.853 50 S HN 0.770 nan 8.310 nan 0.000 0.505 51 D N 3.916 124.292 120.400 -0.040 0.000 2.363 51 D HA -0.054 4.586 4.640 0.000 0.000 0.220 51 D C 0.623 176.876 176.300 -0.079 0.000 0.994 51 D CA 0.198 54.156 54.000 -0.071 0.000 0.890 51 D CB -0.376 40.355 40.800 -0.114 0.000 0.906 51 D HN 0.493 nan 8.370 nan 0.000 0.530 52 L N 0.922 122.111 121.223 -0.056 0.000 2.456 52 L HA -0.021 4.319 4.340 0.000 0.000 0.272 52 L C 1.839 178.672 176.870 -0.061 0.000 1.189 52 L CA -0.719 54.088 54.840 -0.054 0.000 0.846 52 L CB 0.779 42.847 42.059 0.015 0.000 1.111 52 L HN -0.071 nan 8.230 nan 0.000 0.475 53 L N 4.161 125.334 121.223 -0.083 0.000 1.991 53 L HA -0.294 4.046 4.340 0.000 0.000 0.221 53 L C 2.860 179.659 176.870 -0.117 0.000 1.079 53 L CA 2.233 57.016 54.840 -0.095 0.000 0.778 53 L CB -0.523 41.478 42.059 -0.097 0.000 0.893 53 L HN 0.769 nan 8.230 nan 0.000 0.437 54 R N -0.557 119.846 120.500 -0.163 0.000 2.105 54 R HA -0.119 4.221 4.340 0.000 0.000 0.239 54 R C 2.035 178.222 176.300 -0.188 0.000 1.135 54 R CA 1.477 57.435 56.100 -0.236 0.000 0.967 54 R CB -1.100 28.905 30.300 -0.491 0.000 0.861 54 R HN 0.463 nan 8.270 nan 0.000 0.442 55 A N 1.629 124.352 122.820 -0.163 0.000 1.898 55 A HA -0.013 4.307 4.320 0.000 0.000 0.214 55 A C 2.252 179.778 177.584 -0.096 0.000 1.183 55 A CA 0.787 52.774 52.037 -0.084 0.000 0.622 55 A CB -0.324 18.610 19.000 -0.111 0.000 0.824 55 A HN 0.269 nan 8.150 nan 0.000 0.444 56 R N -0.678 119.759 120.500 -0.104 0.000 2.083 56 R HA -0.082 4.258 4.340 0.000 0.000 0.237 56 R C 2.435 178.634 176.300 -0.168 0.000 1.137 56 R CA 1.636 57.659 56.100 -0.128 0.000 0.951 56 R CB -0.273 29.971 30.300 -0.094 0.000 0.851 56 R HN 0.426 nan 8.270 nan 0.000 0.434 57 R N -0.469 119.952 120.500 -0.132 0.000 2.148 57 R HA -0.044 4.296 4.340 0.000 0.000 0.223 57 R C 2.113 178.331 176.300 -0.137 0.000 1.088 57 R CA 1.375 57.404 56.100 -0.119 0.000 0.985 57 R CB -0.085 30.164 30.300 -0.085 0.000 0.880 57 R HN 0.225 nan 8.270 nan 0.000 0.451 58 T N 0.722 115.191 114.554 -0.142 0.000 2.708 58 T HA -0.135 4.215 4.350 0.000 0.000 0.266 58 T C 1.885 176.363 174.700 -0.370 0.000 1.037 58 T CA 1.425 63.453 62.100 -0.119 0.000 1.146 58 T CB -0.201 68.686 68.868 0.032 0.000 0.865 58 T HN 0.353 nan 8.240 nan 0.000 0.435 59 A N 1.381 123.716 122.820 -0.808 0.000 1.883 59 A HA -0.186 4.134 4.320 0.000 0.000 0.217 59 A C 2.222 179.525 177.584 -0.469 0.000 1.186 59 A CA 2.083 53.263 52.037 -1.428 0.000 0.624 59 A CB -0.718 17.529 19.000 -1.254 0.000 0.822 59 A HN 0.626 nan 8.150 nan 0.000 0.444 60 E N -0.160 119.874 120.200 -0.277 0.000 2.038 60 E HA -0.182 4.168 4.350 0.000 0.000 0.195 60 E C 1.914 178.465 176.600 -0.083 0.000 1.000 60 E CA 1.339 57.660 56.400 -0.130 0.000 0.803 60 E CB -0.250 29.385 29.700 -0.109 0.000 0.750 60 E HN 0.613 nan 8.360 nan 0.000 0.448 61 L N 0.229 121.404 121.223 -0.080 0.000 2.265 61 L HA -0.110 4.230 4.340 0.000 0.000 0.215 61 L C 2.325 179.199 176.870 0.006 0.000 1.117 61 L CA 0.773 55.593 54.840 -0.035 0.000 0.782 61 L CB -0.241 41.803 42.059 -0.025 0.000 0.914 61 L HN 0.198 nan 8.230 nan 0.000 0.441 62 A N -0.489 122.354 122.820 0.039 0.000 2.251 62 A HA 0.339 4.659 4.320 0.000 0.000 0.209 62 A C 1.622 179.314 177.584 0.180 0.000 1.187 62 A CA 0.664 52.815 52.037 0.189 0.000 0.823 62 A CB -0.232 18.989 19.000 0.368 0.000 0.846 62 A HN 0.479 nan 8.150 nan 0.000 0.486 63 G N -1.917 106.902 108.800 0.032 0.000 2.142 63 G HA2 -0.202 3.758 3.960 0.000 0.000 0.225 63 G HA3 -0.202 3.758 3.960 0.000 0.000 0.225 63 G C -0.209 174.490 174.900 -0.336 0.000 1.015 63 G CA 0.098 45.104 45.100 -0.156 0.000 0.716 63 G HN 0.304 nan 8.290 nan 0.000 0.508 64 F N 0.063 119.957 119.950 -0.094 0.000 2.575 64 F HA 0.749 5.276 4.527 -0.000 0.000 0.330 64 F C 0.717 176.453 175.800 -0.106 0.000 1.056 64 F CA -0.942 57.017 58.000 -0.068 0.000 0.964 64 F CB 2.413 41.416 39.000 0.006 0.000 1.258 64 F HN -0.051 nan 8.300 nan 0.000 0.484 65 S N 2.469 118.248 115.700 0.132 0.000 2.130 65 S HA 0.329 4.799 4.470 0.000 0.000 0.165 65 S C -2.626 171.997 174.600 0.038 0.000 1.677 65 S CA -1.003 57.218 58.200 0.036 0.000 1.227 65 S CB 0.053 63.251 63.200 -0.004 0.000 1.115 65 S HN 0.255 nan 8.310 nan 0.000 0.452 66 P HA 0.309 nan 4.420 nan 0.000 0.274 66 P C -0.526 176.771 177.300 -0.005 0.000 1.231 66 P CA -0.573 62.546 63.100 0.031 0.000 0.790 66 P CB 0.753 32.505 31.700 0.087 0.000 0.951 67 R N 1.305 121.773 120.500 -0.053 0.000 2.438 67 R HA 0.361 4.701 4.340 0.000 0.000 0.287 67 R C 0.034 176.478 176.300 0.240 0.000 1.077 67 R CA -0.559 55.581 56.100 0.066 0.000 1.034 67 R CB 0.210 30.567 30.300 0.095 0.000 0.993 67 R HN 0.461 nan 8.270 nan 0.000 0.459 68 L N 4.014 125.294 121.223 0.095 0.000 2.305 68 L HA 0.324 4.664 4.340 0.000 0.000 0.281 68 L C -0.779 176.069 176.870 -0.037 0.000 1.085 68 L CA -0.322 54.554 54.840 0.060 0.000 0.813 68 L CB 0.385 42.419 42.059 -0.042 0.000 1.157 68 L HN 0.529 nan 8.230 nan 0.000 0.436 69 Y N 3.225 123.520 120.300 -0.009 0.000 2.322 69 Y HA 0.270 4.820 4.550 0.000 0.000 0.324 69 Y C -1.832 173.966 175.900 -0.170 0.000 1.027 69 Y CA -1.540 56.518 58.100 -0.071 0.000 1.179 69 Y CB 1.813 40.195 38.460 -0.131 0.000 1.136 69 Y HN 0.410 nan 8.280 nan 0.000 0.449 70 P HA -0.129 nan 4.420 nan 0.000 0.223 70 P C 0.701 177.929 177.300 -0.121 0.000 1.144 70 P CA 1.312 64.320 63.100 -0.152 0.000 0.783 70 P CB 0.447 32.035 31.700 -0.186 0.000 0.771 71 E N -0.743 119.413 120.200 -0.073 0.000 2.265 71 E HA -0.091 4.259 4.350 0.000 0.000 0.196 71 E C 1.423 177.883 176.600 -0.233 0.000 0.996 71 E CA 0.740 57.074 56.400 -0.110 0.000 0.832 71 E CB -0.744 28.914 29.700 -0.071 0.000 0.756 71 E HN 0.291 nan 8.360 nan 0.000 0.491 72 L N 0.417 121.457 121.223 -0.306 0.000 2.612 72 L HA 0.108 4.448 4.340 0.000 0.000 0.230 72 L C 0.757 177.665 176.870 0.063 0.000 1.140 72 L CA -0.172 54.524 54.840 -0.240 0.000 0.896 72 L CB 0.047 41.913 42.059 -0.321 0.000 1.065 72 L HN -0.045 nan 8.230 nan 0.000 0.447 73 R N 0.778 121.308 120.500 0.049 0.000 2.694 73 R HA 0.032 4.372 4.340 0.000 0.000 0.268 73 R C 0.500 176.913 176.300 0.187 0.000 1.061 73 R CA -0.222 55.909 56.100 0.053 0.000 1.133 73 R CB 0.620 30.792 30.300 -0.212 0.000 1.020 73 R HN -0.032 nan 8.270 nan 0.000 0.475 74 E N 1.742 121.835 120.200 -0.178 0.000 2.416 74 E HA 0.005 4.355 4.350 0.000 0.000 0.254 74 E C -0.292 176.388 176.600 0.134 0.000 1.241 74 E CA -0.130 56.261 56.400 -0.014 0.000 0.969 74 E CB 0.442 30.009 29.700 -0.221 0.000 0.999 74 E HN 0.440 nan 8.360 nan 0.000 0.481 75 I N 1.743 122.088 120.570 -0.374 0.000 2.696 75 I HA 0.012 4.182 4.170 0.000 0.000 0.284 75 I C -0.188 175.620 176.117 -0.515 0.000 1.129 75 I CA -0.294 60.673 61.300 -0.555 0.000 1.410 75 I CB 0.409 37.719 38.000 -1.151 0.000 1.399 75 I HN 0.582 nan 8.210 nan 0.000 0.579 76 H N 7.175 125.826 119.070 -0.698 0.000 2.864 76 H HA 0.179 4.735 4.556 0.000 0.000 0.281 76 H C -0.201 174.748 175.328 -0.632 0.000 1.093 76 H CA -0.341 55.105 56.048 -1.004 0.000 1.453 76 H CB 0.361 29.067 29.762 -1.761 0.000 1.462 76 H HN 0.481 nan 8.280 nan 0.000 0.480 77 F N 3.539 123.346 119.950 -0.238 0.000 2.802 77 F HA 0.118 4.645 4.527 0.000 0.000 0.300 77 F C 2.095 177.606 175.800 -0.481 0.000 1.168 77 F CA 0.800 58.650 58.000 -0.250 0.000 1.433 77 F CB -0.403 38.568 39.000 -0.048 0.000 1.115 77 F HN 0.898 nan 8.300 nan 0.000 0.582 78 G N 1.194 109.497 108.800 -0.828 0.000 2.622 78 G HA2 -0.402 3.558 3.960 0.000 0.000 0.307 78 G HA3 -0.402 3.558 3.960 0.000 0.000 0.307 78 G C 1.436 176.207 174.900 -0.216 0.000 1.226 78 G CA 0.616 45.316 45.100 -0.667 0.000 0.997 78 G HN 0.543 nan 8.290 nan 0.000 0.551 79 A N -0.553 122.162 122.820 -0.175 0.000 2.125 79 A HA 0.278 4.598 4.320 0.000 0.000 0.219 79 A C 2.400 179.922 177.584 -0.102 0.000 1.156 79 A CA 1.993 53.970 52.037 -0.100 0.000 0.671 79 A CB -0.341 18.601 19.000 -0.097 0.000 0.794 79 A HN 0.885 nan 8.150 nan 0.000 0.459 80 L N 0.041 121.185 121.223 -0.131 0.000 2.591 80 L HA 0.054 4.394 4.340 0.000 0.000 0.228 80 L C 0.100 176.901 176.870 -0.115 0.000 1.133 80 L CA -0.265 54.482 54.840 -0.155 0.000 0.880 80 L CB -0.309 41.626 42.059 -0.206 0.000 1.033 80 L HN 0.272 nan 8.230 nan 0.000 0.450 81 E N 1.207 121.427 120.200 0.032 0.000 2.415 81 E HA 0.056 4.406 4.350 0.000 0.000 0.263 81 E C 1.159 177.719 176.600 -0.066 0.000 0.995 81 E CA 0.920 57.405 56.400 0.143 0.000 0.915 81 E CB 0.794 30.688 29.700 0.324 0.000 0.951 81 E HN 0.358 nan 8.360 nan 0.000 0.449 82 G N 2.321 110.884 108.800 -0.395 0.000 2.184 82 G HA2 -0.330 3.630 3.960 0.000 0.000 0.264 82 G HA3 -0.330 3.630 3.960 0.000 0.000 0.264 82 G C 0.492 174.971 174.900 -0.701 0.000 0.975 82 G CA 0.270 44.670 45.100 -1.167 0.000 0.642 82 G HN 0.790 nan 8.290 nan 0.000 0.536 83 A N 0.246 122.805 122.820 -0.434 0.000 2.440 83 A HA 0.646 4.966 4.320 0.000 0.000 0.251 83 A C 0.798 178.206 177.584 -0.293 0.000 1.089 83 A CA -0.167 51.683 52.037 -0.311 0.000 0.779 83 A CB 0.353 19.202 19.000 -0.252 0.000 1.022 83 A HN 0.859 nan 8.150 nan 0.000 0.492 84 L N 3.390 124.480 121.223 -0.221 0.000 2.462 84 L HA -0.055 4.285 4.340 0.000 0.000 0.272 84 L C 1.432 178.255 176.870 -0.078 0.000 1.166 84 L CA -0.130 54.626 54.840 -0.140 0.000 0.880 84 L CB 0.617 42.613 42.059 -0.104 0.000 1.142 84 L HN 1.058 nan 8.230 nan 0.000 0.473 85 W N 4.271 125.467 121.300 -0.174 0.000 2.342 85 W HA -0.217 4.443 4.660 0.000 0.000 0.297 85 W C 1.757 178.220 176.519 -0.093 0.000 1.213 85 W CA 1.893 59.153 57.345 -0.141 0.000 1.251 85 W CB 0.136 29.521 29.460 -0.126 0.000 1.136 85 W HN 0.862 nan 8.180 nan 0.000 0.526 86 E N 0.037 120.260 120.200 0.037 0.000 2.097 86 E HA -0.271 4.079 4.350 0.000 0.000 0.196 86 E C 1.820 178.337 176.600 -0.139 0.000 1.000 86 E CA 2.596 58.980 56.400 -0.027 0.000 0.804 86 E CB -0.370 29.347 29.700 0.028 0.000 0.740 86 E HN 0.220 nan 8.360 nan 0.000 0.454 87 T N -1.386 113.084 114.554 -0.141 0.000 3.122 87 T HA 0.231 4.581 4.350 0.000 0.000 0.250 87 T C 0.910 175.511 174.700 -0.165 0.000 1.067 87 T CA -0.417 61.602 62.100 -0.134 0.000 0.966 87 T CB -0.068 68.743 68.868 -0.094 0.000 1.002 87 T HN 0.011 nan 8.240 nan 0.000 0.542 88 L N 2.687 123.753 121.223 -0.263 0.000 2.499 88 L HA 0.136 4.476 4.340 0.000 0.000 0.273 88 L C 0.006 176.774 176.870 -0.170 0.000 1.195 88 L CA -0.096 54.601 54.840 -0.237 0.000 0.882 88 L CB 0.236 42.033 42.059 -0.438 0.000 1.133 88 L HN 0.269 nan 8.230 nan 0.000 0.483 89 D N 5.680 126.064 120.400 -0.027 0.000 2.506 89 D HA -0.026 4.614 4.640 0.000 0.000 0.234 89 D C -1.340 174.877 176.300 -0.137 0.000 1.143 89 D CA -1.056 52.900 54.000 -0.072 0.000 0.871 89 D CB 0.743 41.496 40.800 -0.078 0.000 1.190 89 D HN 0.318 nan 8.370 nan 0.000 0.459 90 P HA -0.200 nan 4.420 nan 0.000 0.216 90 P C 1.302 178.513 177.300 -0.148 0.000 1.150 90 P CA 1.631 64.643 63.100 -0.145 0.000 0.843 90 P CB 0.108 31.742 31.700 -0.110 0.000 0.787 91 R N -1.642 118.738 120.500 -0.201 0.000 2.096 91 R HA -0.181 4.159 4.340 0.000 0.000 0.235 91 R C 1.741 177.936 176.300 -0.176 0.000 1.127 91 R CA 1.647 57.613 56.100 -0.224 0.000 0.968 91 R CB -1.550 28.541 30.300 -0.348 0.000 0.861 91 R HN 0.165 nan 8.270 nan 0.000 0.440 92 Y N 1.345 121.623 120.300 -0.037 0.000 2.263 92 Y HA 0.077 4.627 4.550 0.000 0.000 0.292 92 Y C 2.277 178.087 175.900 -0.151 0.000 1.130 92 Y CA 0.658 58.761 58.100 0.006 0.000 1.179 92 Y CB -0.144 38.328 38.460 0.020 0.000 0.998 92 Y HN -0.005 nan 8.280 nan 0.000 0.532 93 K N 0.306 120.619 120.400 -0.145 0.000 2.026 93 K HA -0.193 4.127 4.320 0.000 0.000 0.208 93 K C 1.939 178.480 176.600 -0.100 0.000 1.048 93 K CA 1.613 57.704 56.287 -0.327 0.000 0.929 93 K CB -0.208 32.027 32.500 -0.442 0.000 0.713 93 K HN 0.416 nan 8.250 nan 0.000 0.439 94 E N 0.543 120.702 120.200 -0.069 0.000 2.023 94 E HA -0.223 4.127 4.350 0.000 0.000 0.196 94 E C 2.070 178.656 176.600 -0.024 0.000 1.003 94 E CA 1.296 57.681 56.400 -0.025 0.000 0.809 94 E CB -0.178 29.508 29.700 -0.024 0.000 0.755 94 E HN 0.315 nan 8.360 nan 0.000 0.449 95 A N 1.127 123.950 122.820 0.004 0.000 1.903 95 A HA -0.228 4.092 4.320 0.000 0.000 0.219 95 A C 2.190 179.676 177.584 -0.163 0.000 1.191 95 A CA 1.504 53.561 52.037 0.033 0.000 0.638 95 A CB -0.841 18.310 19.000 0.252 0.000 0.823 95 A HN 0.211 nan 8.150 nan 0.000 0.451 96 L N -1.051 120.002 121.223 -0.283 0.000 2.291 96 L HA -0.057 4.283 4.340 0.000 0.000 0.214 96 L C 2.264 178.746 176.870 -0.647 0.000 1.120 96 L CA 0.496 55.016 54.840 -0.534 0.000 0.799 96 L CB -0.241 41.616 42.059 -0.336 0.000 0.925 96 L HN 0.393 nan 8.230 nan 0.000 0.446 97 L N -1.384 119.671 121.223 -0.280 0.000 2.298 97 L HA -0.006 4.334 4.340 0.000 0.000 0.209 97 L C 2.612 179.489 176.870 0.012 0.000 1.084 97 L CA 0.438 55.206 54.840 -0.120 0.000 0.816 97 L CB -0.224 41.886 42.059 0.085 0.000 0.967 97 L HN 0.127 nan 8.230 nan 0.000 0.460 98 R N -0.260 120.232 120.500 -0.013 0.000 2.119 98 R HA -0.028 4.312 4.340 0.000 0.000 0.222 98 R C 0.271 176.764 176.300 0.322 0.000 1.088 98 R CA 0.501 56.692 56.100 0.151 0.000 0.984 98 R CB 0.064 30.416 30.300 0.087 0.000 0.884 98 R HN 0.118 nan 8.270 nan 0.000 0.447 99 F N 0.584 120.572 119.950 0.063 0.000 3.074 99 F HA -0.283 4.244 4.527 0.000 0.000 0.289 99 F C 1.089 176.939 175.800 0.082 0.000 0.863 99 F CA 1.077 59.120 58.000 0.073 0.000 1.121 99 F CB -1.727 37.317 39.000 0.073 0.000 1.169 99 F HN 0.294 nan 8.300 nan 0.000 0.570 100 Q N -0.223 119.697 119.800 0.199 0.000 2.189 100 Q HA 0.558 4.898 4.340 0.000 0.000 0.223 100 Q C 0.853 176.939 176.000 0.144 0.000 0.828 100 Q CA 0.487 56.388 55.803 0.163 0.000 0.967 100 Q CB 1.884 30.702 28.738 0.132 0.000 1.139 100 Q HN 0.459 nan 8.270 nan 0.000 0.497 101 G N 1.087 109.967 108.800 0.133 0.000 2.443 101 G HA2 0.412 4.372 3.960 0.000 0.000 0.303 101 G HA3 0.412 4.372 3.960 0.000 0.000 0.303 101 G C -2.415 172.554 174.900 0.114 0.000 1.613 101 G CA -0.655 44.503 45.100 0.097 0.000 0.879 101 G HN 0.072 nan 8.290 nan 0.000 0.632 102 F N 2.656 122.398 119.950 -0.347 0.000 2.651 102 F HA 0.562 5.089 4.527 -0.000 0.000 0.329 102 F C -1.156 174.356 175.800 -0.481 0.000 1.186 102 F CA -1.026 56.825 58.000 -0.247 0.000 1.046 102 F CB 1.556 40.477 39.000 -0.132 0.000 1.296 102 F HN 0.533 nan 8.300 nan 0.000 0.497 103 H N 6.214 125.083 119.070 -0.335 0.000 2.448 103 H HA 0.282 4.838 4.556 0.000 0.000 0.237 103 H C -2.654 172.399 175.328 -0.459 0.000 1.391 103 H CA -1.390 54.446 56.048 -0.354 0.000 1.477 103 H CB 0.811 30.500 29.762 -0.121 0.000 1.520 103 H HN 0.345 nan 8.280 nan 0.000 0.502 104 P HA 0.166 nan 4.420 nan 0.000 0.276 104 P C -2.793 174.311 177.300 -0.326 0.000 1.230 104 P CA -1.519 61.221 63.100 -0.599 0.000 0.776 104 P CB 0.912 32.152 31.700 -0.766 0.000 0.888 105 P HA 0.058 nan 4.420 nan 0.000 0.264 105 P C 1.138 178.328 177.300 -0.184 0.000 1.193 105 P CA 1.094 64.112 63.100 -0.136 0.000 0.763 105 P CB -0.064 31.593 31.700 -0.072 0.000 0.810 106 G N 2.045 110.753 108.800 -0.154 0.000 2.175 106 G HA2 -0.191 3.770 3.960 0.000 0.000 0.265 106 G HA3 -0.191 3.770 3.960 0.000 0.000 0.265 106 G C 0.625 175.342 174.900 -0.305 0.000 0.979 106 G CA 0.172 45.176 45.100 -0.160 0.000 0.663 106 G HN 0.880 nan 8.290 nan 0.000 0.533 107 G N -1.062 107.500 108.800 -0.396 0.000 2.828 107 G HA2 0.643 4.603 3.960 0.000 0.000 0.244 107 G HA3 0.643 4.603 3.960 0.000 0.000 0.244 107 G C -0.504 174.149 174.900 -0.410 0.000 1.365 107 G CA 0.189 44.914 45.100 -0.624 0.000 1.041 107 G HN 0.513 nan 8.290 nan 0.000 0.560 108 E N -0.264 119.681 120.200 -0.426 0.000 2.179 108 E HA 0.463 4.813 4.350 0.000 0.000 0.275 108 E C 0.169 176.640 176.600 -0.216 0.000 0.945 108 E CA -0.591 55.664 56.400 -0.242 0.000 0.792 108 E CB 1.263 30.840 29.700 -0.204 0.000 1.125 108 E HN 0.501 nan 8.360 nan 0.000 0.397 109 S N 3.630 119.260 115.700 -0.116 0.000 2.592 109 S HA 0.023 4.493 4.470 0.000 0.000 0.271 109 S C 1.159 175.769 174.600 0.017 0.000 1.326 109 S CA -0.733 57.387 58.200 -0.134 0.000 1.024 109 S CB 1.224 64.380 63.200 -0.073 0.000 0.921 109 S HN 0.687 nan 8.310 nan 0.000 0.527 110 L N 2.304 123.558 121.223 0.051 0.000 2.081 110 L HA -0.092 4.248 4.340 0.000 0.000 0.212 110 L C 2.612 179.633 176.870 0.252 0.000 1.080 110 L CA 2.438 57.406 54.840 0.213 0.000 0.754 110 L CB -1.246 40.935 42.059 0.203 0.000 0.893 110 L HN 0.969 nan 8.230 nan 0.000 0.433 111 S N -0.785 115.003 115.700 0.145 0.000 2.359 111 S HA -0.200 4.270 4.470 0.000 0.000 0.224 111 S C 2.140 176.842 174.600 0.169 0.000 1.035 111 S CA 1.359 59.651 58.200 0.153 0.000 1.018 111 S CB -0.535 62.736 63.200 0.117 0.000 0.876 111 S HN 0.678 nan 8.310 nan 0.000 0.448 112 A N 0.285 123.198 122.820 0.155 0.000 1.969 112 A HA 0.061 4.381 4.320 0.000 0.000 0.218 112 A C 1.937 179.646 177.584 0.208 0.000 1.169 112 A CA 1.386 53.516 52.037 0.155 0.000 0.635 112 A CB -0.935 18.139 19.000 0.122 0.000 0.810 112 A HN 0.676 nan 8.150 nan 0.000 0.445 113 F N 0.843 120.845 119.950 0.087 0.000 2.075 113 F HA -0.191 4.337 4.527 0.000 0.000 0.297 113 F C 2.410 178.283 175.800 0.121 0.000 1.113 113 F CA 2.217 60.274 58.000 0.094 0.000 1.218 113 F CB -0.681 38.366 39.000 0.078 0.000 0.984 113 F HN 0.319 nan 8.300 nan 0.000 0.472 114 Q N -0.052 119.806 119.800 0.097 0.000 2.050 114 Q HA -0.262 4.078 4.340 0.000 0.000 0.202 114 Q C 2.301 178.420 176.000 0.199 0.000 0.980 114 Q CA 1.942 57.829 55.803 0.140 0.000 0.840 114 Q CB -0.518 28.438 28.738 0.363 0.000 0.898 114 Q HN 0.616 nan 8.270 nan 0.000 0.424 115 E N 1.042 121.340 120.200 0.164 0.000 2.097 115 E HA -0.288 4.062 4.350 0.000 0.000 0.196 115 E C 2.078 178.738 176.600 0.099 0.000 1.000 115 E CA 1.242 57.730 56.400 0.146 0.000 0.804 115 E CB 0.012 29.784 29.700 0.119 0.000 0.740 115 E HN 0.185 nan 8.360 nan 0.000 0.454 116 R N 0.078 120.604 120.500 0.043 0.000 2.070 116 R HA -0.130 4.210 4.340 0.000 0.000 0.233 116 R C 2.357 178.610 176.300 -0.077 0.000 1.137 116 R CA 1.754 57.862 56.100 0.012 0.000 0.945 116 R CB -0.353 29.968 30.300 0.035 0.000 0.845 116 R HN 0.089 nan 8.270 nan 0.000 0.430 117 V N 0.558 120.298 119.914 -0.289 0.000 2.261 117 V HA -0.225 3.895 4.120 0.000 0.000 0.246 117 V C 2.113 177.966 176.094 -0.402 0.000 1.047 117 V CA 1.904 63.925 62.300 -0.466 0.000 1.015 117 V CB -0.606 30.683 31.823 -0.889 0.000 0.642 117 V HN 0.268 nan 8.190 nan 0.000 0.446 118 F N 0.082 119.970 119.950 -0.104 0.000 2.325 118 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 118 F C 2.508 178.294 175.800 -0.023 0.000 1.090 118 F CA 1.491 59.461 58.000 -0.049 0.000 1.392 118 F CB -0.470 38.542 39.000 0.021 0.000 1.053 118 F HN -0.010 nan 8.300 nan 0.000 0.521 119 R N -0.238 120.340 120.500 0.130 0.000 2.075 119 R HA -0.192 4.148 4.340 0.000 0.000 0.232 119 R C 2.294 178.600 176.300 0.010 0.000 1.126 119 R CA 1.414 57.564 56.100 0.084 0.000 0.963 119 R CB -0.661 29.692 30.300 0.089 0.000 0.858 119 R HN 0.281 nan 8.270 nan 0.000 0.435 120 F N 1.362 121.224 119.950 -0.146 0.000 2.102 120 F HA -0.152 4.376 4.527 0.001 0.000 0.298 120 F C 1.778 177.381 175.800 -0.328 0.000 1.105 120 F CA 1.499 59.349 58.000 -0.251 0.000 1.239 120 F CB -0.287 38.534 39.000 -0.299 0.000 0.991 120 F HN -0.022 nan 8.300 nan 0.000 0.474 121 L N -0.105 120.911 121.223 -0.345 0.000 2.012 121 L HA -0.205 4.135 4.340 0.000 0.000 0.210 121 L C 2.374 179.025 176.870 -0.365 0.000 1.073 121 L CA 1.587 56.110 54.840 -0.528 0.000 0.748 121 L CB -0.757 40.907 42.059 -0.659 0.000 0.891 121 L HN 0.077 nan 8.230 nan 0.000 0.431 122 E N 0.251 120.384 120.200 -0.111 0.000 2.268 122 E HA -0.103 4.247 4.350 0.000 0.000 0.195 122 E C 1.996 178.536 176.600 -0.100 0.000 0.995 122 E CA 0.890 57.301 56.400 0.017 0.000 0.836 122 E CB -0.258 29.504 29.700 0.104 0.000 0.763 122 E HN 0.390 nan 8.360 nan 0.000 0.491 123 G N -0.434 108.223 108.800 -0.239 0.000 2.712 123 G HA2 -0.002 3.958 3.960 0.000 0.000 0.212 123 G HA3 -0.002 3.958 3.960 0.000 0.000 0.212 123 G C 0.477 175.168 174.900 -0.349 0.000 1.142 123 G CA -0.300 44.646 45.100 -0.257 0.000 0.789 123 G HN 0.137 nan 8.290 nan 0.000 0.535 124 L N 0.347 121.281 121.223 -0.482 0.000 2.490 124 L HA 0.160 4.500 4.340 0.000 0.000 0.274 124 L C 1.077 177.822 176.870 -0.209 0.000 1.201 124 L CA 0.186 54.746 54.840 -0.466 0.000 0.869 124 L CB 1.007 42.752 42.059 -0.523 0.000 1.123 124 L HN 0.089 nan 8.230 nan 0.000 0.484 125 K N 2.324 122.643 120.400 -0.136 0.000 2.374 125 K HA 0.484 4.804 4.320 0.000 0.000 0.202 125 K C -0.202 176.396 176.600 -0.002 0.000 1.040 125 K CA -0.075 56.185 56.287 -0.045 0.000 1.085 125 K CB 0.959 33.448 32.500 -0.018 0.000 0.873 125 K HN 0.676 nan 8.250 nan 0.000 0.539 126 A N 1.168 123.989 122.820 0.002 0.000 2.586 126 A HA 0.465 4.785 4.320 0.000 0.000 0.291 126 A C -3.011 174.608 177.584 0.059 0.000 1.062 126 A CA -1.344 50.719 52.037 0.044 0.000 0.666 126 A CB 0.553 19.594 19.000 0.069 0.000 1.281 126 A HN -0.163 nan 8.150 nan 0.000 0.421 127 P HA 0.427 nan 4.420 nan 0.000 0.266 127 P C -0.234 177.152 177.300 0.143 0.000 1.193 127 P CA 0.838 64.004 63.100 0.110 0.000 0.770 127 P CB 0.793 32.569 31.700 0.125 0.000 0.836 128 A N 1.748 124.662 122.820 0.158 0.000 2.610 128 A HA 0.602 4.922 4.320 0.000 0.000 0.291 128 A C -1.470 176.214 177.584 0.166 0.000 1.086 128 A CA -0.513 51.647 52.037 0.205 0.000 0.677 128 A CB 1.045 20.232 19.000 0.313 0.000 1.278 128 A HN 0.262 nan 8.150 nan 0.000 0.414 129 V N 1.201 121.170 119.914 0.091 0.000 2.398 129 V HA 0.491 4.611 4.120 0.000 0.000 0.286 129 V C -0.653 175.340 176.094 -0.169 0.000 1.026 129 V CA -0.222 62.000 62.300 -0.130 0.000 0.868 129 V CB 1.074 32.613 31.823 -0.473 0.000 0.982 129 V HN 0.626 nan 8.190 nan 0.000 0.443 130 L N 5.341 126.426 121.223 -0.230 0.000 2.316 130 L HA 0.553 4.893 4.340 0.000 0.000 0.280 130 L C -0.958 175.707 176.870 -0.343 0.000 1.006 130 L CA -0.285 54.462 54.840 -0.154 0.000 0.836 130 L CB 1.130 43.153 42.059 -0.060 0.000 1.221 130 L HN 0.432 nan 8.230 nan 0.000 0.418 131 F N 2.092 122.005 119.950 -0.062 0.000 2.413 131 F HA 0.478 5.005 4.527 0.000 0.000 0.359 131 F C 0.825 176.558 175.800 -0.111 0.000 1.122 131 F CA 0.174 58.118 58.000 -0.093 0.000 1.160 131 F CB 1.419 40.359 39.000 -0.100 0.000 1.146 131 F HN 0.486 nan 8.300 nan 0.000 0.514 132 T N 1.968 116.502 114.554 -0.033 0.000 2.589 132 T HA 0.424 4.774 4.350 0.000 0.000 0.261 132 T C -0.955 173.584 174.700 -0.268 0.000 0.936 132 T CA -0.467 61.560 62.100 -0.121 0.000 1.202 132 T CB 0.681 69.531 68.868 -0.030 0.000 1.576 132 T HN 0.498 nan 8.240 nan 0.000 0.464 133 H N -1.233 117.909 119.070 0.121 0.000 2.797 133 H HA 0.409 4.965 4.556 0.000 0.000 0.362 133 H C 1.341 176.701 175.328 0.054 0.000 1.183 133 H CA -0.202 55.917 56.048 0.118 0.000 1.197 133 H CB 1.376 31.276 29.762 0.230 0.000 1.835 133 H HN 0.820 nan 8.280 nan 0.000 0.567 134 G N 0.177 109.068 108.800 0.152 0.000 2.476 134 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 134 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 134 G C 1.602 176.591 174.900 0.149 0.000 1.164 134 G CA 0.961 46.118 45.100 0.094 0.000 0.768 134 G HN 0.667 nan 8.290 nan 0.000 0.560 135 G N -0.024 108.899 108.800 0.206 0.000 2.432 135 G HA2 -0.064 3.896 3.960 0.000 0.000 0.219 135 G HA3 -0.064 3.896 3.960 0.000 0.000 0.219 135 G C 1.730 176.864 174.900 0.389 0.000 1.135 135 G CA 1.195 46.434 45.100 0.232 0.000 0.767 135 G HN 0.363 nan 8.290 nan 0.000 0.550 136 V N 0.477 120.610 119.914 0.366 0.000 2.346 136 V HA -0.124 3.996 4.120 0.000 0.000 0.244 136 V C 2.980 179.104 176.094 0.051 0.000 1.037 136 V CA 1.257 63.676 62.300 0.198 0.000 1.029 136 V CB -0.382 31.504 31.823 0.106 0.000 0.663 136 V HN 0.227 nan 8.190 nan 0.000 0.454 137 V N 0.633 120.577 119.914 0.049 0.000 2.324 137 V HA -0.335 3.785 4.120 0.000 0.000 0.250 137 V C 2.594 178.703 176.094 0.025 0.000 1.060 137 V CA 2.647 64.947 62.300 0.001 0.000 1.042 137 V CB -0.897 30.922 31.823 -0.006 0.000 0.650 137 V HN 0.559 nan 8.190 nan 0.000 0.450 138 R N 0.467 121.011 120.500 0.073 0.000 2.073 138 R HA -0.180 4.160 4.340 0.000 0.000 0.234 138 R C 2.318 178.672 176.300 0.089 0.000 1.134 138 R CA 1.817 57.963 56.100 0.077 0.000 0.952 138 R CB -0.547 29.833 30.300 0.133 0.000 0.850 138 R HN 0.454 nan 8.270 nan 0.000 0.433 139 A N 0.449 123.358 122.820 0.148 0.000 1.883 139 A HA -0.137 4.183 4.320 0.000 0.000 0.217 139 A C 2.308 179.999 177.584 0.179 0.000 1.186 139 A CA 1.886 54.031 52.037 0.181 0.000 0.624 139 A CB -0.673 18.391 19.000 0.107 0.000 0.822 139 A HN 0.255 nan 8.150 nan 0.000 0.444 140 V N 0.025 119.967 119.914 0.047 0.000 2.358 140 V HA -0.240 3.880 4.120 0.000 0.000 0.246 140 V C 2.567 178.775 176.094 0.191 0.000 1.047 140 V CA 1.864 64.227 62.300 0.104 0.000 1.035 140 V CB -0.789 30.984 31.823 -0.083 0.000 0.658 140 V HN 0.560 nan 8.190 nan 0.000 0.452 141 L N -0.535 120.742 121.223 0.089 0.000 2.017 141 L HA -0.195 4.145 4.340 0.000 0.000 0.208 141 L C 2.810 179.712 176.870 0.053 0.000 1.073 141 L CA 1.777 56.651 54.840 0.058 0.000 0.745 141 L CB -0.574 41.491 42.059 0.010 0.000 0.894 141 L HN 0.234 nan 8.230 nan 0.000 0.432 142 R N -0.223 120.300 120.500 0.039 0.000 2.092 142 R HA -0.100 4.240 4.340 0.000 0.000 0.231 142 R C 2.401 178.731 176.300 0.050 0.000 1.119 142 R CA 1.159 57.255 56.100 -0.007 0.000 0.970 142 R CB -0.447 29.796 30.300 -0.094 0.000 0.864 142 R HN 0.341 nan 8.270 nan 0.000 0.440 143 A N 0.933 123.852 122.820 0.165 0.000 2.024 143 A HA -0.102 4.218 4.320 0.000 0.000 0.220 143 A C 1.863 179.498 177.584 0.085 0.000 1.164 143 A CA 1.138 53.285 52.037 0.183 0.000 0.643 143 A CB -0.298 18.992 19.000 0.484 0.000 0.806 143 A HN 0.209 nan 8.150 nan 0.000 0.451 144 L N -1.373 119.907 121.223 0.096 0.000 2.628 144 L HA 0.253 4.593 4.340 0.000 0.000 0.229 144 L C 1.420 178.282 176.870 -0.013 0.000 1.137 144 L CA 0.412 55.262 54.840 0.018 0.000 0.909 144 L CB -0.134 41.955 42.059 0.050 0.000 1.137 144 L HN 0.548 nan 8.230 nan 0.000 0.470 145 G N 0.277 109.070 108.800 -0.011 0.000 2.149 145 G HA2 -0.191 3.769 3.960 0.000 0.000 0.235 145 G HA3 -0.191 3.769 3.960 0.000 0.000 0.235 145 G C -0.035 174.847 174.900 -0.029 0.000 1.018 145 G CA -0.173 44.911 45.100 -0.028 0.000 0.728 145 G HN 0.339 nan 8.290 nan 0.000 0.508 146 E N -0.049 120.137 120.200 -0.024 0.000 2.263 146 E HA 0.386 4.736 4.350 0.000 0.000 0.264 146 E C -0.805 175.770 176.600 -0.041 0.000 0.923 146 E CA -0.906 55.477 56.400 -0.028 0.000 0.802 146 E CB 1.481 31.168 29.700 -0.021 0.000 1.228 146 E HN 0.172 nan 8.360 nan 0.000 0.417 147 D N 0.531 120.908 120.400 -0.039 0.000 2.346 147 D HA 0.083 4.723 4.640 0.000 0.000 0.260 147 D C 0.182 176.460 176.300 -0.037 0.000 1.252 147 D CA -0.082 53.891 54.000 -0.045 0.000 0.895 147 D CB 0.371 41.154 40.800 -0.029 0.000 1.097 147 D HN 0.524 nan 8.370 nan 0.000 0.489 148 G N 4.362 113.134 108.800 -0.047 0.000 3.197 148 G HA2 0.309 4.269 3.960 0.000 0.000 0.257 148 G HA3 0.309 4.269 3.960 0.000 0.000 0.257 148 G C -0.017 174.880 174.900 -0.006 0.000 0.835 148 G CA -0.344 44.743 45.100 -0.022 0.000 2.001 148 G HN 0.519 nan 8.290 nan 0.000 0.625 149 L N 1.605 122.820 121.223 -0.012 0.000 2.343 149 L HA 0.586 4.926 4.340 0.000 0.000 0.278 149 L C -0.376 176.485 176.870 -0.015 0.000 0.996 149 L CA -0.999 53.834 54.840 -0.012 0.000 0.831 149 L CB 2.221 44.270 42.059 -0.016 0.000 1.232 149 L HN 0.169 nan 8.230 nan 0.000 0.413 150 V N 2.019 121.924 119.914 -0.016 0.000 2.760 150 V HA 0.711 4.831 4.120 0.000 0.000 0.309 150 V C -2.744 173.338 176.094 -0.020 0.000 1.077 150 V CA -2.119 60.170 62.300 -0.017 0.000 0.910 150 V CB 1.819 33.631 31.823 -0.019 0.000 1.008 150 V HN 0.435 nan 8.190 nan 0.000 0.424 151 P HA 0.444 nan 4.420 nan 0.000 0.272 151 P C -2.807 174.481 177.300 -0.020 0.000 1.240 151 P CA -1.388 61.705 63.100 -0.012 0.000 0.791 151 P CB -0.159 31.541 31.700 -0.000 0.000 0.978 152 P HA 0.094 nan 4.420 nan 0.000 0.269 152 P C 0.720 178.022 177.300 0.002 0.000 1.209 152 P CA 0.988 64.067 63.100 -0.036 0.000 0.776 152 P CB 0.139 31.839 31.700 0.000 0.000 0.876 153 G N 0.996 109.802 108.800 0.010 0.000 2.160 153 G HA2 -0.200 3.760 3.960 0.000 0.000 0.251 153 G HA3 -0.200 3.760 3.960 0.000 0.000 0.251 153 G C 0.249 175.180 174.900 0.052 0.000 1.008 153 G CA 0.423 45.554 45.100 0.053 0.000 0.724 153 G HN 0.807 nan 8.290 nan 0.000 0.514 154 S N -1.190 114.528 115.700 0.031 0.000 2.726 154 S HA 1.001 5.471 4.470 0.000 0.000 0.308 154 S C -0.091 174.532 174.600 0.039 0.000 1.115 154 S CA 0.362 58.585 58.200 0.040 0.000 0.965 154 S CB 2.779 65.992 63.200 0.022 0.000 1.145 154 S HN 2.007 nan 8.310 nan 0.000 0.532 155 A N 0.029 122.887 122.820 0.062 0.000 2.594 155 A HA 0.840 5.160 4.320 0.000 0.000 0.291 155 A C -0.756 176.839 177.584 0.019 0.000 1.105 155 A CA -0.413 51.664 52.037 0.067 0.000 0.694 155 A CB 1.389 20.502 19.000 0.188 0.000 1.291 155 A HN 2.089 nan 8.150 nan 0.000 0.410 156 V N -1.928 117.945 119.914 -0.069 0.000 2.760 156 V HA 0.934 5.054 4.120 0.000 0.000 0.309 156 V C -0.131 175.707 176.094 -0.427 0.000 1.077 156 V CA -0.268 61.913 62.300 -0.199 0.000 0.910 156 V CB 1.078 32.820 31.823 -0.134 0.000 1.008 156 V HN 2.101 nan 8.190 nan 0.000 0.424 157 A N 4.215 126.591 122.820 -0.741 0.000 2.317 157 A HA 0.975 5.296 4.320 0.000 0.000 0.327 157 A C -0.153 177.117 177.584 -0.522 0.000 1.178 157 A CA -0.163 51.212 52.037 -1.104 0.000 0.817 157 A CB 1.504 19.350 19.000 -1.924 0.000 1.189 157 A HN 2.338 nan 8.150 nan 0.000 0.489 158 V N -0.546 119.158 119.914 -0.350 0.000 2.962 158 V HA 0.649 4.769 4.120 0.000 0.000 0.313 158 V C -0.851 175.216 176.094 -0.045 0.000 1.099 158 V CA -0.856 61.367 62.300 -0.129 0.000 0.971 158 V CB 2.098 33.926 31.823 0.008 0.000 1.028 158 V HN 0.736 nan 8.190 nan 0.000 0.430 159 D N 3.864 124.260 120.400 -0.006 0.000 2.522 159 D HA 0.124 4.764 4.640 0.000 0.000 0.218 159 D C -0.220 176.128 176.300 0.080 0.000 1.149 159 D CA -0.425 53.593 54.000 0.031 0.000 0.981 159 D CB 0.227 41.020 40.800 -0.011 0.000 1.041 159 D HN 0.748 nan 8.370 nan 0.000 0.518 160 W N 5.554 126.821 121.300 -0.056 0.000 2.251 160 W HA 0.173 4.833 4.660 0.000 0.000 0.327 160 W C -2.131 174.369 176.519 -0.032 0.000 1.361 160 W CA -1.474 55.846 57.345 -0.040 0.000 1.234 160 W CB 1.280 30.714 29.460 -0.044 0.000 1.212 160 W HN 0.340 nan 8.180 nan 0.000 0.557 161 P HA 0.256 nan 4.420 nan 0.000 0.239 161 P C 0.149 177.076 177.300 -0.622 0.000 1.880 161 P CA -0.063 62.204 63.100 -1.388 0.000 1.088 161 P CB 0.403 30.962 31.700 -1.902 0.000 1.721 162 R N 0.925 121.239 120.500 -0.311 0.000 2.072 162 R HA 0.216 4.556 4.340 0.000 0.000 0.214 162 R C 1.072 177.295 176.300 -0.127 0.000 1.168 162 R CA 0.664 56.647 56.100 -0.194 0.000 1.020 162 R CB 0.159 30.382 30.300 -0.129 0.000 0.914 162 R HN 0.290 nan 8.270 nan 0.000 0.449 163 R N -0.804 119.650 120.500 -0.078 0.000 2.741 163 R HA 0.373 4.713 4.340 0.000 0.000 0.274 163 R C -1.318 174.962 176.300 -0.033 0.000 1.029 163 R CA -0.865 55.204 56.100 -0.052 0.000 0.880 163 R CB 1.078 31.346 30.300 -0.053 0.000 1.264 163 R HN -0.196 nan 8.270 nan 0.000 0.465 164 V N 2.288 122.178 119.914 -0.040 0.000 2.546 164 V HA 0.164 4.284 4.120 0.000 0.000 0.284 164 V C 1.172 177.215 176.094 -0.084 0.000 1.050 164 V CA -0.330 61.933 62.300 -0.062 0.000 0.981 164 V CB 1.217 33.006 31.823 -0.057 0.000 0.990 164 V HN 0.635 nan 8.190 nan 0.000 0.474 165 L N 4.677 125.820 121.223 -0.133 0.000 2.221 165 L HA 0.349 4.689 4.340 0.000 0.000 0.202 165 L C 0.399 177.195 176.870 -0.124 0.000 1.074 165 L CA 0.872 55.635 54.840 -0.128 0.000 0.795 165 L CB 0.564 42.523 42.059 -0.166 0.000 0.960 165 L HN 0.505 nan 8.230 nan 0.000 0.458 166 V N -0.618 119.188 119.914 -0.180 0.000 3.174 166 V HA 0.356 4.476 4.120 0.000 0.000 0.280 166 V C -1.607 174.396 176.094 -0.151 0.000 1.554 166 V CA -0.778 61.445 62.300 -0.128 0.000 1.016 166 V CB 2.448 34.222 31.823 -0.082 0.000 1.197 166 V HN 0.120 nan 8.190 nan 0.000 0.453 167 R N 3.437 123.892 120.500 -0.074 0.000 2.514 167 R HA 0.693 5.033 4.340 0.000 0.000 0.301 167 R C -1.474 174.829 176.300 0.005 0.000 0.962 167 R CA -0.815 55.254 56.100 -0.051 0.000 0.882 167 R CB 2.077 32.356 30.300 -0.035 0.000 1.143 167 R HN 0.475 nan 8.270 nan 0.000 0.452 168 L N 2.363 123.609 121.223 0.038 0.000 2.384 168 L HA 0.454 4.794 4.340 0.000 0.000 0.261 168 L C -0.998 175.911 176.870 0.065 0.000 1.024 168 L CA -0.248 54.643 54.840 0.086 0.000 0.899 168 L CB 1.304 43.472 42.059 0.182 0.000 1.243 168 L HN 0.762 nan 8.230 nan 0.000 0.449 169 A N 5.849 128.695 122.820 0.043 0.000 2.341 169 A HA 0.645 4.965 4.320 0.000 0.000 0.326 169 A C -0.280 177.326 177.584 0.037 0.000 1.402 169 A CA -0.478 51.579 52.037 0.033 0.000 0.957 169 A CB 0.000 19.011 19.000 0.019 0.000 1.151 169 A HN 0.694 nan 8.150 nan 0.000 0.533 170 L N 0.000 121.249 121.223 0.043 0.000 2.949 170 L HA 0.000 4.340 4.340 0.000 0.000 0.249 170 L CA 0.000 54.865 54.840 0.041 0.000 0.813 170 L CB 0.000 42.089 42.059 0.049 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502