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 1yum_1_C DATA FIRST_RESID 2 DATA SEQUENCE GKRIGLFGGT FDPVHIGHMR SAVEMAEQFA LDELRLLPNA RPPHRETPQV DATA SEQUENCE SAAQRLAMVE RAVAGVERLT VDPRELQRDK PSYTIDTLES VRAELAADDQ DATA SEQUENCE LFMLIGWDAF CGLPTWHRWE ALLDHCHIVV LQRPDADSEP PESLRDLLAA DATA SEQUENCE RSVADPQALK GPGGQITFVW QTPLAVSATQ IRALLGAGRS VRFLVPDAVL DATA SEQUENCE NYIEAHHLYR AP 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.940 174.900 0.067 0.000 0.946 2 G CA 0.000 45.131 45.100 0.051 0.000 0.502 3 K N 1.000 121.442 120.400 0.070 0.000 2.118 3 K HA 0.533 4.854 4.320 0.001 0.000 0.264 3 K C -0.470 176.211 176.600 0.135 0.000 1.000 3 K CA -0.392 55.947 56.287 0.086 0.000 0.929 3 K CB 1.733 34.275 32.500 0.070 0.000 1.021 3 K HN 0.268 nan 8.250 nan 0.000 0.463 4 R N 1.830 122.430 120.500 0.167 0.000 2.255 4 R HA 0.431 4.772 4.340 0.001 0.000 0.326 4 R C -0.309 176.137 176.300 0.243 0.000 0.986 4 R CA -0.268 56.008 56.100 0.294 0.000 0.847 4 R CB 0.557 31.029 30.300 0.287 0.000 1.111 4 R HN 0.451 nan 8.270 nan 0.000 0.452 5 I N 1.795 122.554 120.570 0.315 0.000 2.478 5 I HA 0.360 4.530 4.170 0.001 0.000 0.287 5 I C 0.365 176.648 176.117 0.276 0.000 1.042 5 I CA -0.694 60.734 61.300 0.214 0.000 1.067 5 I CB 2.305 40.385 38.000 0.133 0.000 1.233 5 I HN 0.643 nan 8.210 nan 0.000 0.431 6 G N 5.509 114.419 108.800 0.183 0.000 2.434 6 G HA2 0.686 4.647 3.960 0.001 0.000 0.330 6 G HA3 0.686 4.647 3.960 0.001 0.000 0.330 6 G C -1.506 173.479 174.900 0.141 0.000 1.155 6 G CA -0.418 44.780 45.100 0.163 0.000 0.917 6 G HN 0.345 nan 8.290 nan 0.000 0.493 7 L N 0.998 122.313 121.223 0.154 0.000 2.356 7 L HA 0.724 5.064 4.340 0.001 0.000 0.277 7 L C -1.598 175.429 176.870 0.261 0.000 0.996 7 L CA -1.034 53.907 54.840 0.168 0.000 0.822 7 L CB 1.717 43.855 42.059 0.133 0.000 1.256 7 L HN 0.398 nan 8.230 nan 0.000 0.413 8 F N 4.784 124.789 119.950 0.091 0.000 2.810 8 F HA 0.713 5.241 4.527 0.001 0.000 0.373 8 F C 0.285 176.186 175.800 0.169 0.000 1.174 8 F CA -1.180 56.893 58.000 0.122 0.000 1.141 8 F CB 0.855 39.931 39.000 0.127 0.000 1.420 8 F HN 0.508 nan 8.300 nan 0.000 0.518 9 G N 1.891 110.742 108.800 0.085 0.000 2.569 9 G HA2 0.530 4.491 3.960 0.001 0.000 0.249 9 G HA3 0.530 4.491 3.960 0.001 0.000 0.249 9 G C -0.137 174.447 174.900 -0.528 0.000 1.216 9 G CA 0.171 45.182 45.100 -0.149 0.000 0.845 9 G HN 1.317 nan 8.290 nan 0.000 0.568 10 G N -1.041 107.262 108.800 -0.830 0.000 2.338 10 G HA2 0.484 4.445 3.960 0.001 0.000 0.295 10 G HA3 0.484 4.445 3.960 0.001 0.000 0.295 10 G C 0.430 174.578 174.900 -1.253 0.000 1.461 10 G CA 0.596 44.921 45.100 -1.292 0.000 0.817 10 G HN 1.047 nan 8.290 nan 0.000 0.556 11 T N -2.209 111.820 114.554 -0.875 0.000 2.976 11 T HA 0.238 4.588 4.350 0.001 0.000 0.257 11 T C 1.062 175.545 174.700 -0.361 0.000 1.051 11 T CA 1.117 62.926 62.100 -0.485 0.000 1.141 11 T CB -0.305 68.421 68.868 -0.237 0.000 0.881 11 T HN 1.364 nan 8.240 nan 0.000 0.461 12 F N 1.818 121.614 119.950 -0.257 0.000 2.695 12 F HA -0.120 4.408 4.527 0.001 0.000 0.305 12 F C -0.096 175.669 175.800 -0.058 0.000 1.044 12 F CA -0.060 57.775 58.000 -0.275 0.000 1.049 12 F CB -1.717 37.072 39.000 -0.352 0.000 1.267 12 F HN 0.260 nan 8.300 nan 0.000 0.828 13 D N 2.282 122.783 120.400 0.169 0.000 2.607 13 D HA 0.308 4.949 4.640 0.001 0.000 0.318 13 D C -2.409 173.982 176.300 0.152 0.000 1.212 13 D CA -1.705 52.415 54.000 0.200 0.000 0.861 13 D CB 0.969 41.855 40.800 0.144 0.000 1.064 13 D HN 0.063 nan 8.370 nan 0.000 0.500 14 P HA 0.212 nan 4.420 nan 0.000 0.285 14 P C -0.095 177.350 177.300 0.241 0.000 1.285 14 P CA -0.771 62.466 63.100 0.228 0.000 0.854 14 P CB 1.475 33.318 31.700 0.238 0.000 1.180 15 V N 2.379 122.386 119.914 0.155 0.000 2.694 15 V HA 0.092 4.213 4.120 0.001 0.000 0.306 15 V C -0.014 176.200 176.094 0.200 0.000 1.054 15 V CA 1.084 63.447 62.300 0.105 0.000 1.161 15 V CB -1.024 30.663 31.823 -0.227 0.000 0.916 15 V HN 0.934 nan 8.190 nan 0.000 0.490 16 H N 3.092 122.390 119.070 0.379 0.000 3.038 16 H HA 0.426 4.983 4.556 0.001 0.000 0.289 16 H C 0.745 176.107 175.328 0.056 0.000 1.510 16 H CA -0.231 55.873 56.048 0.094 0.000 1.227 16 H CB 0.714 30.468 29.762 -0.013 0.000 1.880 16 H HN 0.417 nan 8.280 nan 0.000 0.594 17 I N 0.119 120.878 120.570 0.316 0.000 2.394 17 I HA -0.071 4.099 4.170 0.001 0.000 0.251 17 I C 1.880 178.128 176.117 0.218 0.000 1.136 17 I CA 1.897 63.313 61.300 0.193 0.000 1.425 17 I CB -0.681 37.388 38.000 0.114 0.000 1.079 17 I HN 0.821 nan 8.210 nan 0.000 0.425 18 G N 0.003 109.013 108.800 0.349 0.000 2.433 18 G HA2 -0.278 3.683 3.960 0.001 0.000 0.216 18 G HA3 -0.278 3.683 3.960 0.001 0.000 0.216 18 G C 1.272 176.303 174.900 0.219 0.000 1.186 18 G CA 1.180 46.413 45.100 0.223 0.000 0.779 18 G HN 0.540 nan 8.290 nan 0.000 0.543 19 H N -0.389 118.829 119.070 0.246 0.000 2.319 19 H HA -0.038 4.519 4.556 0.001 0.000 0.299 19 H C 2.759 178.235 175.328 0.247 0.000 1.092 19 H CA 1.488 57.687 56.048 0.251 0.000 1.302 19 H CB -0.013 29.788 29.762 0.065 0.000 1.373 19 H HN 0.182 nan 8.280 nan 0.000 0.497 20 M N 0.028 119.783 119.600 0.259 0.000 2.254 20 M HA -0.083 4.397 4.480 0.001 0.000 0.265 20 M C 2.107 178.476 176.300 0.116 0.000 1.066 20 M CA 0.965 56.359 55.300 0.157 0.000 1.123 20 M CB -0.422 32.233 32.600 0.091 0.000 1.388 20 M HN 0.164 nan 8.290 nan 0.000 0.425 21 R N 0.318 120.882 120.500 0.106 0.000 2.073 21 R HA -0.017 4.323 4.340 0.001 0.000 0.234 21 R C 2.331 178.650 176.300 0.032 0.000 1.134 21 R CA 1.273 57.409 56.100 0.060 0.000 0.952 21 R CB -1.050 29.281 30.300 0.052 0.000 0.850 21 R HN 0.335 nan 8.270 nan 0.000 0.433 22 S N 0.789 116.508 115.700 0.031 0.000 2.370 22 S HA -0.177 4.294 4.470 0.001 0.000 0.226 22 S C 1.997 176.510 174.600 -0.144 0.000 1.033 22 S CA 1.366 59.526 58.200 -0.067 0.000 1.011 22 S CB -0.283 62.858 63.200 -0.099 0.000 0.852 22 S HN 0.505 nan 8.310 nan 0.000 0.457 23 A N 1.165 123.938 122.820 -0.079 0.000 1.865 23 A HA -0.099 4.222 4.320 0.001 0.000 0.217 23 A C 2.369 179.943 177.584 -0.017 0.000 1.191 23 A CA 1.836 53.847 52.037 -0.043 0.000 0.623 23 A CB -1.102 17.975 19.000 0.128 0.000 0.826 23 A HN 0.344 nan 8.150 nan 0.000 0.444 24 V N 0.063 119.983 119.914 0.010 0.000 2.332 24 V HA -0.290 3.831 4.120 0.001 0.000 0.248 24 V C 2.462 178.556 176.094 0.000 0.000 1.055 24 V CA 2.429 64.736 62.300 0.011 0.000 1.038 24 V CB -0.833 31.001 31.823 0.018 0.000 0.651 24 V HN 0.651 nan 8.190 nan 0.000 0.450 25 E N -0.809 119.385 120.200 -0.009 0.000 2.072 25 E HA -0.206 4.144 4.350 0.001 0.000 0.191 25 E C 2.215 178.820 176.600 0.008 0.000 0.985 25 E CA 1.276 57.671 56.400 -0.008 0.000 0.801 25 E CB -0.186 29.504 29.700 -0.016 0.000 0.750 25 E HN 0.489 nan 8.360 nan 0.000 0.452 26 M N 0.738 120.337 119.600 -0.002 0.000 2.065 26 M HA -0.200 4.280 4.480 0.001 0.000 0.259 26 M C 2.385 178.742 176.300 0.095 0.000 1.069 26 M CA 1.788 57.128 55.300 0.067 0.000 1.110 26 M CB -0.231 32.330 32.600 -0.066 0.000 1.328 26 M HN 0.145 nan 8.290 nan 0.000 0.405 27 A N -0.024 122.810 122.820 0.023 0.000 1.940 27 A HA -0.222 4.099 4.320 0.001 0.000 0.219 27 A C 1.839 179.431 177.584 0.013 0.000 1.176 27 A CA 2.025 54.071 52.037 0.015 0.000 0.631 27 A CB -0.798 18.208 19.000 0.010 0.000 0.814 27 A HN 0.688 nan 8.150 nan 0.000 0.446 28 E N -0.942 119.260 120.200 0.005 0.000 2.007 28 E HA -0.260 4.091 4.350 0.001 0.000 0.194 28 E C 2.278 178.850 176.600 -0.047 0.000 0.999 28 E CA 1.357 57.747 56.400 -0.017 0.000 0.811 28 E CB -0.229 29.459 29.700 -0.020 0.000 0.762 28 E HN 0.779 nan 8.360 nan 0.000 0.450 29 Q N 0.239 120.000 119.800 -0.064 0.000 2.012 29 Q HA -0.226 4.115 4.340 0.001 0.000 0.211 29 Q C 1.558 177.368 176.000 -0.317 0.000 1.009 29 Q CA 2.114 57.795 55.803 -0.202 0.000 0.866 29 Q CB -0.281 28.319 28.738 -0.230 0.000 0.945 29 Q HN 0.229 nan 8.270 nan 0.000 0.414 30 F N 0.078 119.911 119.950 -0.196 0.000 2.769 30 F HA 0.318 4.845 4.527 0.001 0.000 0.304 30 F C 0.985 176.629 175.800 -0.260 0.000 1.158 30 F CA 0.290 58.101 58.000 -0.316 0.000 1.398 30 F CB -0.142 38.510 39.000 -0.581 0.000 1.094 30 F HN 0.280 nan 8.300 nan 0.000 0.553 31 A N 0.781 123.573 122.820 -0.047 0.000 2.640 31 A HA -0.250 4.070 4.320 0.001 0.000 0.300 31 A C 0.376 177.952 177.584 -0.012 0.000 1.499 31 A CA 0.160 52.181 52.037 -0.027 0.000 0.759 31 A CB -2.325 16.660 19.000 -0.024 0.000 1.048 31 A HN 0.364 nan 8.150 nan 0.000 0.450 32 L N 0.152 121.364 121.223 -0.019 0.000 2.416 32 L HA 0.107 4.447 4.340 0.001 0.000 0.272 32 L C 1.312 178.198 176.870 0.026 0.000 1.161 32 L CA -0.197 54.641 54.840 -0.004 0.000 0.845 32 L CB 0.386 42.433 42.059 -0.020 0.000 1.119 32 L HN 0.477 nan 8.230 nan 0.000 0.464 33 D N 1.613 122.043 120.400 0.050 0.000 2.162 33 D HA -0.068 4.573 4.640 0.001 0.000 0.203 33 D C 0.576 176.902 176.300 0.043 0.000 0.967 33 D CA 1.260 55.289 54.000 0.047 0.000 0.840 33 D CB 0.593 41.427 40.800 0.058 0.000 0.972 33 D HN 0.610 nan 8.370 nan 0.000 0.482 34 E N 0.082 120.314 120.200 0.054 0.000 2.321 34 E HA 0.352 4.703 4.350 0.001 0.000 0.278 34 E C -1.929 174.706 176.600 0.058 0.000 0.902 34 E CA -0.751 55.679 56.400 0.049 0.000 0.758 34 E CB 1.930 31.660 29.700 0.049 0.000 1.213 34 E HN -0.138 nan 8.360 nan 0.000 0.426 35 L N 3.978 125.232 121.223 0.052 0.000 2.349 35 L HA 0.534 4.874 4.340 0.001 0.000 0.278 35 L C -1.217 175.698 176.870 0.076 0.000 0.996 35 L CA -0.344 54.538 54.840 0.069 0.000 0.825 35 L CB 1.347 43.443 42.059 0.061 0.000 1.243 35 L HN 0.574 nan 8.230 nan 0.000 0.412 36 R N 4.946 125.502 120.500 0.093 0.000 2.215 36 R HA 0.497 4.838 4.340 0.001 0.000 0.336 36 R C -1.046 175.313 176.300 0.099 0.000 0.996 36 R CA -0.838 55.307 56.100 0.074 0.000 0.847 36 R CB 0.874 31.211 30.300 0.061 0.000 1.127 36 R HN 0.477 nan 8.270 nan 0.000 0.465 37 L N 3.889 125.142 121.223 0.049 0.000 2.360 37 L HA 0.131 4.471 4.340 0.001 0.000 0.276 37 L C -0.300 176.592 176.870 0.037 0.000 1.121 37 L CA 0.118 54.965 54.840 0.013 0.000 0.845 37 L CB 0.648 42.580 42.059 -0.213 0.000 1.143 37 L HN 0.415 nan 8.230 nan 0.000 0.452 38 L N 7.682 128.969 121.223 0.107 0.000 2.371 38 L HA 0.495 4.835 4.340 0.001 0.000 0.262 38 L C -2.213 174.695 176.870 0.063 0.000 1.054 38 L CA -1.857 53.020 54.840 0.061 0.000 0.924 38 L CB 0.614 42.693 42.059 0.032 0.000 1.295 38 L HN 0.352 nan 8.230 nan 0.000 0.441 39 P HA 0.126 nan 4.420 nan 0.000 0.271 39 P C -0.973 176.271 177.300 -0.093 0.000 1.216 39 P CA -0.009 63.115 63.100 0.040 0.000 0.771 39 P CB 0.642 32.389 31.700 0.078 0.000 0.864 40 N N 0.337 118.925 118.700 -0.187 0.000 2.508 40 N HA 0.475 5.215 4.740 0.001 0.000 0.285 40 N C -0.027 175.394 175.510 -0.149 0.000 1.144 40 N CA -0.725 52.218 53.050 -0.177 0.000 0.978 40 N CB 0.847 39.199 38.487 -0.224 0.000 1.180 40 N HN 0.407 nan 8.380 nan 0.000 0.484 41 A N 1.473 124.207 122.820 -0.144 0.000 2.332 41 A HA 0.596 4.917 4.320 0.001 0.000 0.258 41 A C 0.157 177.646 177.584 -0.159 0.000 1.087 41 A CA -0.110 51.843 52.037 -0.139 0.000 0.802 41 A CB 0.272 19.191 19.000 -0.136 0.000 1.042 41 A HN 0.911 nan 8.150 nan 0.000 0.489 42 R N 0.003 120.408 120.500 -0.157 0.000 2.712 42 R HA 0.537 4.878 4.340 0.001 0.000 0.272 42 R C -3.423 172.748 176.300 -0.214 0.000 1.032 42 R CA -1.623 54.369 56.100 -0.180 0.000 0.874 42 R CB 0.178 30.381 30.300 -0.161 0.000 1.256 42 R HN 0.384 nan 8.270 nan 0.000 0.468 43 P HA 0.162 nan 4.420 nan 0.000 0.269 43 P C -2.090 174.977 177.300 -0.389 0.000 1.215 43 P CA -1.204 61.650 63.100 -0.410 0.000 0.780 43 P CB 0.356 31.591 31.700 -0.773 0.000 0.898 44 P HA -0.169 nan 4.420 nan 0.000 0.222 44 P C 0.907 178.152 177.300 -0.093 0.000 1.147 44 P CA 1.547 64.571 63.100 -0.128 0.000 0.790 44 P CB -0.435 31.234 31.700 -0.052 0.000 0.780 45 H N -2.476 116.580 119.070 -0.023 0.000 2.535 45 H HA 0.195 4.751 4.556 0.001 0.000 0.273 45 H C 1.479 176.800 175.328 -0.012 0.000 0.983 45 H CA 0.506 56.544 56.048 -0.016 0.000 1.238 45 H CB -0.558 29.194 29.762 -0.017 0.000 1.412 45 H HN -0.128 nan 8.280 nan 0.000 0.562 46 R N 1.258 121.670 120.500 -0.147 0.000 2.317 46 R HA 0.142 4.483 4.340 0.001 0.000 0.208 46 R C -0.096 176.183 176.300 -0.033 0.000 0.914 46 R CA 0.021 56.098 56.100 -0.038 0.000 1.060 46 R CB 0.050 30.288 30.300 -0.103 0.000 1.015 46 R HN 0.554 nan 8.270 nan 0.000 0.498 47 E N 0.878 121.054 120.200 -0.040 0.000 2.371 47 E HA 0.096 4.446 4.350 0.001 0.000 0.257 47 E C -0.130 176.489 176.600 0.030 0.000 1.134 47 E CA 0.001 56.394 56.400 -0.011 0.000 0.919 47 E CB 0.685 30.370 29.700 -0.026 0.000 1.025 47 E HN -0.154 nan 8.360 nan 0.000 0.438 48 T N 3.226 117.817 114.554 0.062 0.000 2.930 48 T HA 0.138 4.488 4.350 0.001 0.000 0.306 48 T C -2.229 172.504 174.700 0.054 0.000 1.045 48 T CA -0.962 61.196 62.100 0.097 0.000 1.134 48 T CB 0.288 69.284 68.868 0.214 0.000 0.961 48 T HN 0.172 nan 8.240 nan 0.000 0.545 49 P HA 0.088 nan 4.420 nan 0.000 0.265 49 P C 0.140 177.437 177.300 -0.004 0.000 1.193 49 P CA 0.228 63.344 63.100 0.027 0.000 0.765 49 P CB 0.154 31.877 31.700 0.037 0.000 0.823 50 Q N -1.481 118.307 119.800 -0.020 0.000 2.406 50 Q HA -0.160 4.180 4.340 0.001 0.000 0.236 50 Q C -0.643 175.299 176.000 -0.096 0.000 0.799 50 Q CA 0.501 56.279 55.803 -0.042 0.000 1.286 50 Q CB -2.233 26.488 28.738 -0.028 0.000 1.615 50 Q HN 0.245 nan 8.270 nan 0.000 0.621 51 V N 1.566 121.412 119.914 -0.114 0.000 2.380 51 V HA 0.428 4.548 4.120 0.001 0.000 0.286 51 V C 0.355 176.404 176.094 -0.075 0.000 1.015 51 V CA -0.001 62.202 62.300 -0.162 0.000 0.834 51 V CB 1.652 33.270 31.823 -0.340 0.000 1.009 51 V HN 0.335 nan 8.190 nan 0.000 0.428 52 S N 4.017 119.681 115.700 -0.061 0.000 2.693 52 S HA 0.713 5.183 4.470 0.001 0.000 0.276 52 S C 1.476 176.051 174.600 -0.041 0.000 1.192 52 S CA 0.065 58.239 58.200 -0.043 0.000 0.994 52 S CB 1.875 65.052 63.200 -0.038 0.000 1.012 52 S HN 1.003 nan 8.310 nan 0.000 0.550 53 A N 1.306 124.099 122.820 -0.044 0.000 1.892 53 A HA 0.006 4.326 4.320 0.001 0.000 0.218 53 A C 2.351 179.906 177.584 -0.048 0.000 1.188 53 A CA 2.230 54.238 52.037 -0.048 0.000 0.631 53 A CB -1.760 17.206 19.000 -0.057 0.000 0.822 53 A HN 1.449 nan 8.150 nan 0.000 0.447 54 A N -1.281 121.512 122.820 -0.046 0.000 2.067 54 A HA -0.117 4.203 4.320 0.001 0.000 0.219 54 A C 2.065 179.613 177.584 -0.061 0.000 1.158 54 A CA 1.462 53.470 52.037 -0.048 0.000 0.661 54 A CB -0.395 18.584 19.000 -0.035 0.000 0.801 54 A HN 0.699 nan 8.150 nan 0.000 0.452 55 Q N -0.763 119.006 119.800 -0.052 0.000 2.096 55 Q HA -0.053 4.288 4.340 0.001 0.000 0.197 55 Q C 2.287 178.227 176.000 -0.100 0.000 0.964 55 Q CA 0.906 56.678 55.803 -0.053 0.000 0.838 55 Q CB -0.117 28.609 28.738 -0.020 0.000 0.906 55 Q HN 0.602 nan 8.270 nan 0.000 0.444 56 R N 0.479 120.947 120.500 -0.054 0.000 2.096 56 R HA -0.187 4.153 4.340 0.001 0.000 0.240 56 R C 2.348 178.599 176.300 -0.082 0.000 1.139 56 R CA 1.407 57.490 56.100 -0.029 0.000 0.952 56 R CB -0.492 29.815 30.300 0.012 0.000 0.854 56 R HN 0.188 nan 8.270 nan 0.000 0.436 57 L N 0.572 121.741 121.223 -0.090 0.000 2.141 57 L HA -0.062 4.279 4.340 0.001 0.000 0.209 57 L C 2.199 178.958 176.870 -0.183 0.000 1.094 57 L CA 1.829 56.602 54.840 -0.111 0.000 0.763 57 L CB -0.439 41.571 42.059 -0.082 0.000 0.908 57 L HN 0.117 nan 8.230 nan 0.000 0.437 58 A N -0.362 122.310 122.820 -0.247 0.000 1.877 58 A HA -0.231 4.090 4.320 0.001 0.000 0.216 58 A C 2.294 179.527 177.584 -0.585 0.000 1.186 58 A CA 2.185 53.975 52.037 -0.413 0.000 0.620 58 A CB -0.590 18.100 19.000 -0.516 0.000 0.822 58 A HN 0.533 nan 8.150 nan 0.000 0.443 59 M N -0.809 118.435 119.600 -0.593 0.000 2.080 59 M HA -0.152 4.328 4.480 0.001 0.000 0.260 59 M C 2.124 178.254 176.300 -0.285 0.000 1.068 59 M CA 1.497 56.532 55.300 -0.441 0.000 1.109 59 M CB -0.468 31.995 32.600 -0.227 0.000 1.342 59 M HN 0.258 nan 8.290 nan 0.000 0.405 60 V N 0.392 120.151 119.914 -0.258 0.000 2.407 60 V HA -0.255 3.866 4.120 0.001 0.000 0.248 60 V C 2.030 177.993 176.094 -0.217 0.000 1.055 60 V CA 1.846 63.978 62.300 -0.280 0.000 1.049 60 V CB -0.678 30.952 31.823 -0.322 0.000 0.662 60 V HN 0.485 nan 8.190 nan 0.000 0.455 61 E N -0.404 119.681 120.200 -0.192 0.000 2.077 61 E HA -0.215 4.135 4.350 0.001 0.000 0.193 61 E C 2.488 179.015 176.600 -0.122 0.000 0.989 61 E CA 0.933 57.250 56.400 -0.139 0.000 0.800 61 E CB -0.127 29.498 29.700 -0.125 0.000 0.746 61 E HN 0.387 nan 8.360 nan 0.000 0.452 62 R N 0.270 120.677 120.500 -0.155 0.000 2.096 62 R HA -0.046 4.295 4.340 0.001 0.000 0.235 62 R C 2.101 178.359 176.300 -0.071 0.000 1.127 62 R CA 1.173 57.215 56.100 -0.097 0.000 0.968 62 R CB -0.870 29.370 30.300 -0.101 0.000 0.861 62 R HN 0.167 nan 8.270 nan 0.000 0.440 63 A N 0.687 123.448 122.820 -0.100 0.000 1.969 63 A HA -0.079 4.241 4.320 0.001 0.000 0.218 63 A C 2.145 179.693 177.584 -0.059 0.000 1.169 63 A CA 1.611 53.603 52.037 -0.076 0.000 0.635 63 A CB -0.254 18.678 19.000 -0.114 0.000 0.810 63 A HN 0.211 nan 8.150 nan 0.000 0.445 64 V N -3.855 116.016 119.914 -0.072 0.000 3.565 64 V HA 0.568 4.688 4.120 0.001 0.000 0.260 64 V C 1.171 177.246 176.094 -0.031 0.000 1.231 64 V CA 0.028 62.298 62.300 -0.049 0.000 1.100 64 V CB -1.208 30.580 31.823 -0.059 0.000 0.807 64 V HN 0.578 nan 8.190 nan 0.000 0.454 65 A N 1.428 124.228 122.820 -0.033 0.000 2.573 65 A HA 0.413 4.734 4.320 0.001 0.000 0.250 65 A C 1.730 179.310 177.584 -0.006 0.000 1.049 65 A CA 0.999 53.025 52.037 -0.017 0.000 0.767 65 A CB -1.160 17.831 19.000 -0.014 0.000 0.965 65 A HN 2.100 nan 8.150 nan 0.000 0.514 66 G N 1.087 109.886 108.800 -0.002 0.000 2.184 66 G HA2 -0.178 3.782 3.960 0.001 0.000 0.264 66 G HA3 -0.178 3.782 3.960 0.001 0.000 0.264 66 G C 0.182 175.084 174.900 0.004 0.000 0.975 66 G CA 0.287 45.389 45.100 0.003 0.000 0.642 66 G HN 1.596 nan 8.290 nan 0.000 0.536 67 V N 1.269 121.183 119.914 0.001 0.000 2.240 67 V HA 0.444 4.565 4.120 0.001 0.000 0.265 67 V C 0.682 176.779 176.094 0.005 0.000 1.073 67 V CA -0.798 61.505 62.300 0.004 0.000 0.857 67 V CB 1.034 32.859 31.823 0.003 0.000 1.114 67 V HN 0.406 nan 8.190 nan 0.000 0.469 68 E N 2.632 122.836 120.200 0.007 0.000 2.492 68 E HA 0.131 4.482 4.350 0.001 0.000 0.266 68 E C 1.200 177.807 176.600 0.011 0.000 1.047 68 E CA 0.852 57.257 56.400 0.009 0.000 0.968 68 E CB 0.187 29.892 29.700 0.009 0.000 0.960 68 E HN 0.521 nan 8.360 nan 0.000 0.452 69 R N -0.364 120.145 120.500 0.014 0.000 3.733 69 R HA -0.211 4.129 4.340 0.001 0.000 0.375 69 R C -0.473 175.839 176.300 0.020 0.000 0.588 69 R CA 1.391 57.502 56.100 0.018 0.000 1.567 69 R CB -1.236 29.074 30.300 0.017 0.000 1.933 69 R HN 0.509 nan 8.270 nan 0.000 0.396 70 L N 1.724 122.956 121.223 0.015 0.000 2.289 70 L HA 0.497 4.837 4.340 0.001 0.000 0.285 70 L C 0.624 177.495 176.870 0.002 0.000 1.049 70 L CA -0.022 54.827 54.840 0.014 0.000 0.804 70 L CB 1.717 43.782 42.059 0.010 0.000 1.195 70 L HN 0.319 nan 8.230 nan 0.000 0.428 71 T N -0.361 114.194 114.554 0.002 0.000 2.696 71 T HA 0.602 4.953 4.350 0.001 0.000 0.291 71 T C -0.843 173.842 174.700 -0.025 0.000 1.095 71 T CA -0.739 61.354 62.100 -0.011 0.000 1.026 71 T CB 2.048 70.916 68.868 0.000 0.000 1.390 71 T HN 0.269 nan 8.240 nan 0.000 0.513 72 V N 0.425 120.319 119.914 -0.034 0.000 2.628 72 V HA 0.627 4.748 4.120 0.001 0.000 0.306 72 V C -1.489 174.591 176.094 -0.023 0.000 1.045 72 V CA -0.654 61.618 62.300 -0.045 0.000 0.905 72 V CB 1.658 33.436 31.823 -0.075 0.000 0.997 72 V HN 1.031 nan 8.190 nan 0.000 0.436 73 D N 7.341 127.734 120.400 -0.013 0.000 2.441 73 D HA 0.487 5.128 4.640 0.001 0.000 0.231 73 D C -2.144 174.145 176.300 -0.017 0.000 1.073 73 D CA -1.809 52.185 54.000 -0.009 0.000 0.850 73 D CB 2.423 43.225 40.800 0.004 0.000 1.062 73 D HN 0.473 nan 8.370 nan 0.000 0.524 74 P HA 0.074 nan 4.420 nan 0.000 0.256 74 P C 0.966 178.245 177.300 -0.034 0.000 1.384 74 P CA -0.104 62.977 63.100 -0.032 0.000 0.879 74 P CB 0.172 31.851 31.700 -0.035 0.000 1.403 75 R N 1.577 122.059 120.500 -0.031 0.000 2.115 75 R HA -0.063 4.278 4.340 0.001 0.000 0.230 75 R C 1.350 177.623 176.300 -0.045 0.000 1.111 75 R CA 1.256 57.336 56.100 -0.034 0.000 0.976 75 R CB -0.421 29.862 30.300 -0.028 0.000 0.870 75 R HN 0.128 nan 8.270 nan 0.000 0.445 76 E N 0.673 120.842 120.200 -0.052 0.000 2.427 76 E HA -0.043 4.307 4.350 0.001 0.000 0.196 76 E C 1.892 178.446 176.600 -0.078 0.000 1.028 76 E CA 0.393 56.750 56.400 -0.071 0.000 0.864 76 E CB 0.157 29.805 29.700 -0.085 0.000 0.813 76 E HN 0.404 nan 8.360 nan 0.000 0.514 77 L N 0.388 121.572 121.223 -0.066 0.000 2.102 77 L HA -0.124 4.217 4.340 0.001 0.000 0.202 77 L C 2.388 179.221 176.870 -0.061 0.000 1.076 77 L CA 1.002 55.802 54.840 -0.066 0.000 0.761 77 L CB -0.425 41.600 42.059 -0.057 0.000 0.921 77 L HN 0.118 nan 8.230 nan 0.000 0.444 78 Q N 0.492 120.261 119.800 -0.051 0.000 1.935 78 Q HA -0.164 4.176 4.340 0.001 0.000 0.212 78 Q C 0.313 176.285 176.000 -0.048 0.000 1.008 78 Q CA 1.202 56.979 55.803 -0.044 0.000 0.868 78 Q CB -0.268 28.448 28.738 -0.037 0.000 0.946 78 Q HN 0.347 nan 8.270 nan 0.000 0.418 79 R N 2.393 122.863 120.500 -0.050 0.000 2.560 79 R HA -0.163 4.178 4.340 0.001 0.000 0.296 79 R C 0.546 176.808 176.300 -0.063 0.000 0.873 79 R CA 0.549 56.616 56.100 -0.055 0.000 1.140 79 R CB -0.521 29.743 30.300 -0.060 0.000 0.875 79 R HN 0.538 nan 8.270 nan 0.000 0.419 80 D N 2.401 122.768 120.400 -0.056 0.000 2.230 80 D HA -0.301 4.340 4.640 0.001 0.000 0.189 80 D C 0.462 176.719 176.300 -0.071 0.000 1.006 80 D CA 1.632 55.599 54.000 -0.056 0.000 0.853 80 D CB 0.115 40.887 40.800 -0.047 0.000 0.959 80 D HN 0.515 nan 8.370 nan 0.000 0.449 81 K N -0.117 120.231 120.400 -0.086 0.000 2.318 81 K HA 0.453 4.774 4.320 0.001 0.000 0.249 81 K C -2.663 173.849 176.600 -0.146 0.000 0.942 81 K CA -2.214 54.008 56.287 -0.109 0.000 0.808 81 K CB 1.665 34.104 32.500 -0.101 0.000 1.189 81 K HN -0.224 nan 8.250 nan 0.000 0.428 82 P HA -0.210 nan 4.420 nan 0.000 0.278 82 P C -1.137 176.002 177.300 -0.267 0.000 1.241 82 P CA 0.495 63.468 63.100 -0.212 0.000 0.823 82 P CB 0.175 31.738 31.700 -0.230 0.000 0.791 83 S N 0.328 115.865 115.700 -0.272 0.000 2.536 83 S HA 0.579 5.050 4.470 0.001 0.000 0.298 83 S C -1.279 173.150 174.600 -0.285 0.000 1.083 83 S CA -0.789 57.259 58.200 -0.253 0.000 0.995 83 S CB 0.994 64.099 63.200 -0.158 0.000 1.058 83 S HN 0.303 nan 8.310 nan 0.000 0.488 84 Y N 1.487 121.701 120.300 -0.142 0.000 2.328 84 Y HA 0.272 4.823 4.550 0.001 0.000 0.337 84 Y C 1.915 177.755 175.900 -0.100 0.000 1.008 84 Y CA -0.815 57.206 58.100 -0.132 0.000 1.129 84 Y CB 1.737 40.153 38.460 -0.074 0.000 1.185 84 Y HN 0.813 nan 8.280 nan 0.000 0.476 85 T N 3.151 117.718 114.554 0.021 0.000 2.699 85 T HA -0.241 4.109 4.350 0.001 0.000 0.268 85 T C 1.875 176.637 174.700 0.104 0.000 1.036 85 T CA 1.550 63.658 62.100 0.013 0.000 1.147 85 T CB -0.158 68.710 68.868 -0.002 0.000 0.862 85 T HN 0.598 nan 8.240 nan 0.000 0.446 86 I N 1.740 122.410 120.570 0.165 0.000 2.264 86 I HA -0.149 4.021 4.170 0.001 0.000 0.248 86 I C 1.753 177.914 176.117 0.072 0.000 1.111 86 I CA 1.372 62.759 61.300 0.145 0.000 1.382 86 I CB -0.418 37.678 38.000 0.161 0.000 1.060 86 I HN 0.132 nan 8.210 nan 0.000 0.418 87 D N -0.553 119.905 120.400 0.097 0.000 2.144 87 D HA -0.130 4.510 4.640 0.001 0.000 0.200 87 D C 2.116 178.410 176.300 -0.010 0.000 0.978 87 D CA 1.662 55.690 54.000 0.047 0.000 0.833 87 D CB -0.247 40.607 40.800 0.090 0.000 0.961 87 D HN 0.319 nan 8.370 nan 0.000 0.470 88 T N 1.470 116.025 114.554 0.001 0.000 2.720 88 T HA -0.097 4.254 4.350 0.001 0.000 0.268 88 T C 2.245 176.918 174.700 -0.046 0.000 1.037 88 T CA 0.582 62.668 62.100 -0.022 0.000 1.144 88 T CB -0.240 68.618 68.868 -0.017 0.000 0.864 88 T HN 0.113 nan 8.240 nan 0.000 0.444 89 L N 0.659 121.851 121.223 -0.052 0.000 2.046 89 L HA -0.092 4.249 4.340 0.001 0.000 0.208 89 L C 2.769 179.448 176.870 -0.319 0.000 1.077 89 L CA 1.368 56.134 54.840 -0.124 0.000 0.747 89 L CB -0.504 41.522 42.059 -0.056 0.000 0.896 89 L HN 0.344 nan 8.230 nan 0.000 0.432 90 E N -0.789 119.178 120.200 -0.388 0.000 2.110 90 E HA -0.225 4.125 4.350 0.001 0.000 0.193 90 E C 2.292 178.772 176.600 -0.201 0.000 0.988 90 E CA 1.459 57.604 56.400 -0.425 0.000 0.804 90 E CB -0.126 29.420 29.700 -0.257 0.000 0.745 90 E HN 0.374 nan 8.360 nan 0.000 0.458 91 S N 0.597 116.223 115.700 -0.123 0.000 2.371 91 S HA -0.106 4.365 4.470 0.001 0.000 0.224 91 S C 2.228 176.792 174.600 -0.060 0.000 1.029 91 S CA 0.841 58.998 58.200 -0.071 0.000 0.978 91 S CB -0.133 63.038 63.200 -0.049 0.000 0.833 91 S HN 0.074 nan 8.310 nan 0.000 0.466 92 V N 2.503 122.379 119.914 -0.063 0.000 2.287 92 V HA -0.116 4.005 4.120 0.001 0.000 0.248 92 V C 2.999 179.068 176.094 -0.041 0.000 1.053 92 V CA 1.894 64.171 62.300 -0.039 0.000 1.027 92 V CB -0.814 30.993 31.823 -0.025 0.000 0.646 92 V HN 0.355 nan 8.190 nan 0.000 0.447 93 R N 0.276 120.731 120.500 -0.075 0.000 2.120 93 R HA 0.001 4.342 4.340 0.001 0.000 0.234 93 R C 2.216 178.499 176.300 -0.028 0.000 1.123 93 R CA 1.425 57.497 56.100 -0.047 0.000 0.975 93 R CB -1.218 29.045 30.300 -0.061 0.000 0.866 93 R HN 0.534 nan 8.270 nan 0.000 0.446 94 A N 0.701 123.496 122.820 -0.041 0.000 2.178 94 A HA -0.121 4.200 4.320 0.001 0.000 0.218 94 A C 1.432 179.008 177.584 -0.013 0.000 1.157 94 A CA 1.285 53.308 52.037 -0.023 0.000 0.689 94 A CB -0.172 18.811 19.000 -0.027 0.000 0.787 94 A HN 0.434 nan 8.150 nan 0.000 0.465 95 E N -1.091 119.101 120.200 -0.012 0.000 2.473 95 E HA 0.247 4.598 4.350 0.001 0.000 0.204 95 E C -0.242 176.358 176.600 0.001 0.000 0.994 95 E CA -0.281 56.116 56.400 -0.005 0.000 0.945 95 E CB 0.289 29.986 29.700 -0.006 0.000 0.990 95 E HN 0.390 nan 8.360 nan 0.000 0.493 96 L N 2.123 123.347 121.223 0.002 0.000 2.275 96 L HA 0.387 4.727 4.340 0.001 0.000 0.288 96 L C 0.150 177.025 176.870 0.009 0.000 1.046 96 L CA -0.684 54.161 54.840 0.008 0.000 0.805 96 L CB 1.165 43.229 42.059 0.008 0.000 1.193 96 L HN 0.034 nan 8.230 nan 0.000 0.426 97 A N 3.281 126.108 122.820 0.012 0.000 2.540 97 A HA 0.271 4.591 4.320 0.001 0.000 0.239 97 A C 1.418 179.008 177.584 0.010 0.000 1.061 97 A CA 0.603 52.647 52.037 0.012 0.000 0.758 97 A CB 0.492 19.501 19.000 0.015 0.000 0.991 97 A HN 1.026 nan 8.150 nan 0.000 0.502 98 A N 2.198 125.023 122.820 0.007 0.000 1.923 98 A HA -0.287 4.034 4.320 0.001 0.000 0.222 98 A C 1.526 179.110 177.584 -0.000 0.000 1.258 98 A CA 2.439 54.477 52.037 0.003 0.000 0.670 98 A CB -0.713 18.289 19.000 0.002 0.000 0.834 98 A HN 0.999 nan 8.150 nan 0.000 0.470 99 D N -0.319 120.086 120.400 0.007 0.000 2.328 99 D HA 0.053 4.694 4.640 0.001 0.000 0.226 99 D C -0.664 175.648 176.300 0.019 0.000 1.066 99 D CA -0.097 53.910 54.000 0.012 0.000 0.861 99 D CB -0.548 40.264 40.800 0.020 0.000 0.912 99 D HN 0.288 nan 8.370 nan 0.000 0.521 100 D N 1.336 121.746 120.400 0.016 0.000 2.414 100 D HA 0.074 4.714 4.640 0.001 0.000 0.242 100 D C 0.253 176.557 176.300 0.006 0.000 1.129 100 D CA 0.252 54.269 54.000 0.028 0.000 0.885 100 D CB 0.852 41.669 40.800 0.029 0.000 1.198 100 D HN 0.183 nan 8.370 nan 0.000 0.437 101 Q N 1.092 120.912 119.800 0.033 0.000 2.303 101 Q HA 0.394 4.734 4.340 0.001 0.000 0.257 101 Q C -0.719 175.198 176.000 -0.137 0.000 0.941 101 Q CA -0.781 54.984 55.803 -0.063 0.000 0.931 101 Q CB 1.769 30.542 28.738 0.058 0.000 1.215 101 Q HN 0.215 nan 8.270 nan 0.000 0.437 102 L N 3.805 124.850 121.223 -0.297 0.000 2.313 102 L HA 0.536 4.877 4.340 0.001 0.000 0.283 102 L C -1.724 174.943 176.870 -0.338 0.000 1.013 102 L CA -0.239 54.503 54.840 -0.163 0.000 0.816 102 L CB 0.741 42.754 42.059 -0.076 0.000 1.236 102 L HN 0.394 nan 8.230 nan 0.000 0.419 103 F N 5.631 125.590 119.950 0.015 0.000 2.427 103 F HA 0.514 5.042 4.527 0.001 0.000 0.348 103 F C 0.109 175.878 175.800 -0.052 0.000 1.125 103 F CA -0.598 57.373 58.000 -0.048 0.000 0.989 103 F CB 1.617 40.486 39.000 -0.218 0.000 1.165 103 F HN 0.419 nan 8.300 nan 0.000 0.442 104 M N 5.559 125.227 119.600 0.114 0.000 2.080 104 M HA 0.518 4.998 4.480 0.001 0.000 0.350 104 M C -1.652 174.702 176.300 0.091 0.000 1.173 104 M CA -0.826 54.544 55.300 0.118 0.000 1.052 104 M CB 0.850 33.530 32.600 0.133 0.000 1.577 104 M HN 0.653 nan 8.290 nan 0.000 0.455 105 L N 7.304 128.594 121.223 0.111 0.000 2.275 105 L HA 0.687 5.027 4.340 0.001 0.000 0.288 105 L C -1.493 175.486 176.870 0.182 0.000 1.046 105 L CA 0.025 54.905 54.840 0.067 0.000 0.805 105 L CB 0.825 42.864 42.059 -0.033 0.000 1.193 105 L HN 0.774 nan 8.230 nan 0.000 0.426 106 I N 3.972 124.630 120.570 0.147 0.000 2.769 106 I HA 0.497 4.667 4.170 0.001 0.000 0.298 106 I C 0.537 176.773 176.117 0.199 0.000 1.128 106 I CA -0.834 60.598 61.300 0.220 0.000 1.031 106 I CB 2.056 40.197 38.000 0.234 0.000 1.235 106 I HN 0.682 nan 8.210 nan 0.000 0.423 107 G N 2.523 111.470 108.800 0.244 0.000 2.569 107 G HA2 -0.001 3.960 3.960 0.001 0.000 0.249 107 G HA3 -0.001 3.960 3.960 0.001 0.000 0.249 107 G C 0.492 175.580 174.900 0.313 0.000 1.216 107 G CA -0.292 44.965 45.100 0.261 0.000 0.845 107 G HN 0.952 nan 8.290 nan 0.000 0.568 108 W N 0.874 122.280 121.300 0.177 0.000 2.315 108 W HA -0.172 4.489 4.660 0.001 0.000 0.323 108 W C 1.567 178.240 176.519 0.257 0.000 1.233 108 W CA 1.920 59.410 57.345 0.242 0.000 1.267 108 W CB -0.022 29.551 29.460 0.187 0.000 1.160 108 W HN 0.574 nan 8.180 nan 0.000 0.474 109 D N 0.337 120.827 120.400 0.149 0.000 2.123 109 D HA -0.167 4.473 4.640 0.001 0.000 0.196 109 D C 2.278 178.547 176.300 -0.052 0.000 0.992 109 D CA 1.959 55.947 54.000 -0.019 0.000 0.833 109 D CB -0.640 40.228 40.800 0.113 0.000 0.954 109 D HN 0.204 nan 8.370 nan 0.000 0.455 110 A N 0.630 123.497 122.820 0.078 0.000 1.978 110 A HA -0.200 4.121 4.320 0.001 0.000 0.220 110 A C 2.018 179.566 177.584 -0.060 0.000 1.170 110 A CA 0.978 53.086 52.037 0.120 0.000 0.636 110 A CB -0.840 18.316 19.000 0.260 0.000 0.810 110 A HN 0.239 nan 8.150 nan 0.000 0.448 111 F N 0.693 120.492 119.950 -0.251 0.000 2.084 111 F HA -0.206 4.321 4.527 0.001 0.000 0.296 111 F C 2.436 177.947 175.800 -0.481 0.000 1.111 111 F CA 1.510 59.280 58.000 -0.383 0.000 1.224 111 F CB -0.899 37.916 39.000 -0.308 0.000 0.991 111 F HN 0.301 nan 8.300 nan 0.000 0.471 112 C N 0.743 119.595 119.300 -0.746 0.000 2.410 112 C HA -0.063 4.398 4.460 0.001 0.000 0.281 112 C C 2.913 177.555 174.990 -0.581 0.000 1.318 112 C CA 1.101 59.657 59.018 -0.770 0.000 1.776 112 C CB -2.128 25.268 27.740 -0.574 0.000 1.942 112 C HN 0.703 nan 8.230 nan 0.000 0.508 113 G N -0.080 108.454 108.800 -0.443 0.000 2.848 113 G HA2 -0.005 3.955 3.960 0.001 0.000 0.208 113 G HA3 -0.005 3.955 3.960 0.001 0.000 0.208 113 G C 1.384 175.972 174.900 -0.521 0.000 1.152 113 G CA 0.055 44.953 45.100 -0.337 0.000 0.789 113 G HN 0.459 nan 8.290 nan 0.000 0.531 114 L N 1.238 121.973 121.223 -0.814 0.000 2.051 114 L HA -0.057 4.283 4.340 0.001 0.000 0.214 114 L C -0.093 176.396 176.870 -0.634 0.000 1.076 114 L CA 1.929 56.201 54.840 -0.946 0.000 0.758 114 L CB -0.588 41.063 42.059 -0.681 0.000 0.890 114 L HN 0.101 nan 8.230 nan 0.000 0.433 115 P HA -0.110 nan 4.420 nan 0.000 0.229 115 P C 1.288 178.147 177.300 -0.734 0.000 1.150 115 P CA 1.634 63.922 63.100 -1.355 0.000 0.765 115 P CB -0.311 30.697 31.700 -1.155 0.000 0.783 116 T N -6.847 107.509 114.554 -0.329 0.000 3.044 116 T HA -0.020 4.330 4.350 0.001 0.000 0.255 116 T C 0.559 175.382 174.700 0.204 0.000 1.073 116 T CA -0.205 61.865 62.100 -0.050 0.000 1.125 116 T CB -0.586 68.299 68.868 0.029 0.000 0.908 116 T HN -0.143 nan 8.240 nan 0.000 0.480 117 W N 2.928 124.211 121.300 -0.029 0.000 2.187 117 W HA 0.334 4.994 4.660 0.001 0.000 0.348 117 W C 0.760 177.351 176.519 0.120 0.000 1.282 117 W CA -1.318 56.082 57.345 0.092 0.000 1.271 117 W CB -0.493 29.046 29.460 0.133 0.000 1.170 117 W HN 0.306 nan 8.180 nan 0.000 0.583 118 H N 2.899 122.069 119.070 0.167 0.000 2.955 118 H HA 0.163 4.719 4.556 0.001 0.000 0.290 118 H C 0.759 176.087 175.328 0.000 0.000 1.047 118 H CA 0.359 56.338 56.048 -0.114 0.000 1.484 118 H CB 0.139 29.402 29.762 -0.831 0.000 1.501 118 H HN 0.477 nan 8.280 nan 0.000 0.521 119 R N 3.572 123.901 120.500 -0.284 0.000 3.423 119 R HA -0.201 4.140 4.340 0.001 0.000 0.271 119 R C 1.097 177.421 176.300 0.040 0.000 1.093 119 R CA 0.684 56.680 56.100 -0.173 0.000 0.730 119 R CB -1.812 28.310 30.300 -0.296 0.000 1.190 119 R HN 0.864 nan 8.270 nan 0.000 0.437 120 W N 0.455 121.737 121.300 -0.029 0.000 2.331 120 W HA -0.176 4.484 4.660 0.001 0.000 0.291 120 W C 0.690 177.200 176.519 -0.016 0.000 1.214 120 W CA 1.568 58.926 57.345 0.022 0.000 1.228 120 W CB -0.539 28.913 29.460 -0.014 0.000 1.135 120 W HN 0.287 nan 8.180 nan 0.000 0.537 121 E N 0.610 120.174 120.200 -1.059 0.000 2.482 121 E HA 0.055 4.406 4.350 0.001 0.000 0.196 121 E C 2.246 178.572 176.600 -0.457 0.000 1.047 121 E CA 0.696 56.490 56.400 -1.009 0.000 0.869 121 E CB -0.000 29.139 29.700 -0.935 0.000 0.836 121 E HN 0.344 nan 8.360 nan 0.000 0.520 122 A N 0.275 122.934 122.820 -0.269 0.000 2.220 122 A HA 0.104 4.424 4.320 0.001 0.000 0.211 122 A C 1.901 179.430 177.584 -0.092 0.000 1.176 122 A CA -0.137 51.798 52.037 -0.170 0.000 0.834 122 A CB -0.061 18.883 19.000 -0.094 0.000 0.868 122 A HN 0.110 nan 8.150 nan 0.000 0.488 123 L N -0.575 120.638 121.223 -0.018 0.000 2.043 123 L HA -0.190 4.151 4.340 0.001 0.000 0.212 123 L C 1.985 178.860 176.870 0.007 0.000 1.075 123 L CA 1.215 56.108 54.840 0.088 0.000 0.752 123 L CB -0.568 41.581 42.059 0.149 0.000 0.891 123 L HN 0.344 nan 8.230 nan 0.000 0.432 124 L N -0.503 120.667 121.223 -0.089 0.000 2.610 124 L HA -0.080 4.261 4.340 0.001 0.000 0.232 124 L C 1.492 178.233 176.870 -0.214 0.000 1.149 124 L CA 0.012 54.776 54.840 -0.127 0.000 0.872 124 L CB -0.431 41.560 42.059 -0.113 0.000 0.992 124 L HN 0.183 nan 8.230 nan 0.000 0.447 125 D N -0.639 119.577 120.400 -0.307 0.000 2.309 125 D HA -0.141 4.500 4.640 0.001 0.000 0.212 125 D C 1.741 177.712 176.300 -0.549 0.000 0.968 125 D CA 1.203 54.914 54.000 -0.481 0.000 0.882 125 D CB 0.130 40.505 40.800 -0.708 0.000 0.918 125 D HN 0.386 nan 8.370 nan 0.000 0.503 126 H N -1.907 117.095 119.070 -0.114 0.000 3.046 126 H HA 0.276 4.833 4.556 0.001 0.000 0.262 126 H C 0.697 175.930 175.328 -0.159 0.000 1.044 126 H CA 0.147 56.130 56.048 -0.109 0.000 1.209 126 H CB 0.580 30.306 29.762 -0.059 0.000 1.507 126 H HN 0.197 nan 8.280 nan 0.000 0.507 127 C N -0.367 118.858 119.300 -0.125 0.000 3.312 127 C HA 0.454 4.915 4.460 0.001 0.000 0.332 127 C C -0.331 174.440 174.990 -0.364 0.000 1.340 127 C CA -1.048 57.831 59.018 -0.232 0.000 1.265 127 C CB 1.982 29.680 27.740 -0.069 0.000 1.563 127 C HN 0.274 nan 8.230 nan 0.000 0.471 128 H N 0.380 119.313 119.070 -0.230 0.000 2.505 128 H HA 0.588 5.145 4.556 0.001 0.000 0.351 128 H C -0.451 174.819 175.328 -0.096 0.000 1.151 128 H CA 0.159 56.107 56.048 -0.166 0.000 1.339 128 H CB 1.219 30.859 29.762 -0.203 0.000 1.483 128 H HN 0.609 nan 8.280 nan 0.000 0.558 129 I N 2.373 122.973 120.570 0.050 0.000 2.354 129 I HA 0.113 4.284 4.170 0.001 0.000 0.292 129 I C -0.221 175.834 176.117 -0.102 0.000 0.989 129 I CA -0.688 60.605 61.300 -0.012 0.000 1.188 129 I CB 1.594 39.590 38.000 -0.008 0.000 1.342 129 I HN 0.105 nan 8.210 nan 0.000 0.457 130 V N 7.520 127.372 119.914 -0.103 0.000 2.370 130 V HA 0.327 4.448 4.120 0.001 0.000 0.283 130 V C 0.010 176.012 176.094 -0.152 0.000 1.023 130 V CA -0.648 61.557 62.300 -0.157 0.000 0.857 130 V CB 1.764 33.437 31.823 -0.250 0.000 0.985 130 V HN 0.366 nan 8.190 nan 0.000 0.443 131 V N 6.003 125.774 119.914 -0.238 0.000 2.427 131 V HA 0.366 4.487 4.120 0.001 0.000 0.286 131 V C -0.065 176.082 176.094 0.087 0.000 1.034 131 V CA -0.666 61.566 62.300 -0.114 0.000 0.893 131 V CB 1.826 33.497 31.823 -0.254 0.000 0.982 131 V HN 0.571 nan 8.190 nan 0.000 0.452 132 L N 5.757 127.057 121.223 0.127 0.000 2.261 132 L HA 0.420 4.760 4.340 0.001 0.000 0.289 132 L C -0.049 176.916 176.870 0.158 0.000 1.059 132 L CA 0.357 55.259 54.840 0.104 0.000 0.816 132 L CB 0.969 43.060 42.059 0.054 0.000 1.191 132 L HN 0.709 nan 8.230 nan 0.000 0.431 133 Q N 5.885 125.753 119.800 0.113 0.000 2.245 133 Q HA 0.538 4.879 4.340 0.001 0.000 0.256 133 Q C -0.507 175.345 176.000 -0.247 0.000 0.942 133 Q CA -0.455 55.380 55.803 0.054 0.000 0.896 133 Q CB 2.884 31.703 28.738 0.136 0.000 1.272 133 Q HN 0.689 nan 8.270 nan 0.000 0.442 134 R N 0.561 120.871 120.500 -0.317 0.000 2.752 134 R HA 0.649 4.990 4.340 0.001 0.000 0.271 134 R C -2.950 173.141 176.300 -0.348 0.000 1.026 134 R CA -2.051 53.635 56.100 -0.691 0.000 0.901 134 R CB 0.498 30.573 30.300 -0.374 0.000 1.243 134 R HN 0.221 nan 8.270 nan 0.000 0.463 135 P HA 0.059 nan 4.420 nan 0.000 0.267 135 P C -0.847 176.477 177.300 0.040 0.000 1.200 135 P CA 0.508 63.654 63.100 0.078 0.000 0.772 135 P CB 0.227 31.980 31.700 0.089 0.000 0.855 136 D N -1.540 118.904 120.400 0.074 0.000 3.076 136 D HA -0.176 4.464 4.640 0.001 0.000 0.218 136 D C -0.202 176.143 176.300 0.074 0.000 1.156 136 D CA 1.571 55.609 54.000 0.062 0.000 0.921 136 D CB -1.668 39.162 40.800 0.049 0.000 1.113 136 D HN 0.511 nan 8.370 nan 0.000 0.418 137 A N 1.202 124.062 122.820 0.067 0.000 2.323 137 A HA 0.485 4.805 4.320 0.001 0.000 0.305 137 A C 0.388 177.970 177.584 -0.002 0.000 1.275 137 A CA -0.760 51.335 52.037 0.096 0.000 0.804 137 A CB 1.059 20.115 19.000 0.094 0.000 1.152 137 A HN 0.042 nan 8.150 nan 0.000 0.487 138 D N 1.601 122.070 120.400 0.115 0.000 2.253 138 D HA -0.063 4.578 4.640 0.001 0.000 0.232 138 D C 0.512 176.704 176.300 -0.181 0.000 1.354 138 D CA 0.812 54.873 54.000 0.102 0.000 0.884 138 D CB 0.377 41.370 40.800 0.322 0.000 1.247 138 D HN 0.378 nan 8.370 nan 0.000 0.512 139 S N -1.000 114.669 115.700 -0.053 0.000 2.828 139 S HA 0.113 4.584 4.470 0.001 0.000 0.240 139 S C -1.082 173.570 174.600 0.086 0.000 0.912 139 S CA -0.634 57.449 58.200 -0.195 0.000 1.100 139 S CB -0.564 62.502 63.200 -0.225 0.000 1.271 139 S HN 0.500 nan 8.310 nan 0.000 0.476 140 E N 1.668 122.067 120.200 0.332 0.000 2.317 140 E HA 0.540 4.891 4.350 0.001 0.000 0.270 140 E C -3.253 173.554 176.600 0.345 0.000 0.899 140 E CA -1.541 55.029 56.400 0.283 0.000 0.814 140 E CB 1.759 31.551 29.700 0.153 0.000 1.296 140 E HN 0.249 nan 8.360 nan 0.000 0.404 141 P HA 0.520 nan 4.420 nan 0.000 0.287 141 P C -2.658 174.639 177.300 -0.004 0.000 1.292 141 P CA -1.933 61.224 63.100 0.094 0.000 0.879 141 P CB 0.249 32.036 31.700 0.144 0.000 1.214 142 P HA 0.104 nan 4.420 nan 0.000 0.271 142 P C 0.854 178.105 177.300 -0.081 0.000 1.216 142 P CA -0.017 63.012 63.100 -0.119 0.000 0.776 142 P CB 0.632 32.203 31.700 -0.214 0.000 0.881 143 E N 1.876 122.044 120.200 -0.053 0.000 2.209 143 E HA -0.203 4.148 4.350 0.001 0.000 0.196 143 E C 1.314 177.893 176.600 -0.035 0.000 0.993 143 E CA 1.598 57.982 56.400 -0.026 0.000 0.819 143 E CB -0.077 29.611 29.700 -0.019 0.000 0.745 143 E HN 0.499 nan 8.360 nan 0.000 0.477 144 S N 0.675 116.321 115.700 -0.090 0.000 2.402 144 S HA -0.169 4.302 4.470 0.001 0.000 0.233 144 S C 1.954 176.522 174.600 -0.053 0.000 1.030 144 S CA 1.128 59.257 58.200 -0.119 0.000 1.003 144 S CB -0.413 62.625 63.200 -0.270 0.000 0.813 144 S HN 0.355 nan 8.310 nan 0.000 0.477 145 L N 0.774 121.955 121.223 -0.070 0.000 2.558 145 L HA 0.244 4.584 4.340 0.001 0.000 0.225 145 L C 2.800 179.736 176.870 0.110 0.000 1.128 145 L CA 0.068 54.927 54.840 0.032 0.000 0.868 145 L CB -0.294 41.703 42.059 -0.103 0.000 1.006 145 L HN 0.322 nan 8.230 nan 0.000 0.454 146 R N 0.707 121.254 120.500 0.078 0.000 2.091 146 R HA -0.243 4.097 4.340 0.001 0.000 0.238 146 R C 1.673 178.034 176.300 0.102 0.000 1.136 146 R CA 2.240 58.394 56.100 0.089 0.000 0.959 146 R CB -0.128 30.209 30.300 0.060 0.000 0.856 146 R HN 0.268 nan 8.270 nan 0.000 0.437 147 D N 0.391 120.851 120.400 0.100 0.000 2.088 147 D HA -0.220 4.421 4.640 0.001 0.000 0.191 147 D C 2.053 178.414 176.300 0.100 0.000 0.992 147 D CA 1.622 55.676 54.000 0.089 0.000 0.831 147 D CB -0.245 40.603 40.800 0.080 0.000 0.973 147 D HN 0.247 nan 8.370 nan 0.000 0.447 148 L N -0.001 121.298 121.223 0.128 0.000 2.051 148 L HA -0.210 4.130 4.340 0.001 0.000 0.214 148 L C 2.250 179.219 176.870 0.165 0.000 1.076 148 L CA 1.548 56.460 54.840 0.119 0.000 0.758 148 L CB -0.352 41.812 42.059 0.174 0.000 0.890 148 L HN 0.159 nan 8.230 nan 0.000 0.433 149 L N -0.364 120.992 121.223 0.222 0.000 2.027 149 L HA -0.129 4.211 4.340 0.001 0.000 0.206 149 L C 2.757 179.742 176.870 0.190 0.000 1.074 149 L CA 1.177 56.182 54.840 0.275 0.000 0.745 149 L CB -0.817 41.434 42.059 0.320 0.000 0.898 149 L HN 0.418 nan 8.230 nan 0.000 0.433 150 A N -0.522 122.381 122.820 0.138 0.000 2.119 150 A HA 0.033 4.354 4.320 0.001 0.000 0.217 150 A C 2.326 179.960 177.584 0.083 0.000 1.153 150 A CA 1.344 53.441 52.037 0.101 0.000 0.692 150 A CB -0.378 18.668 19.000 0.077 0.000 0.799 150 A HN 0.420 nan 8.150 nan 0.000 0.458 151 A N -0.342 122.527 122.820 0.082 0.000 1.911 151 A HA 0.083 4.404 4.320 0.001 0.000 0.212 151 A C 2.115 179.735 177.584 0.059 0.000 1.189 151 A CA 0.855 52.925 52.037 0.054 0.000 0.639 151 A CB -0.039 18.980 19.000 0.031 0.000 0.839 151 A HN 0.432 nan 8.150 nan 0.000 0.449 152 R N -0.253 120.298 120.500 0.085 0.000 2.446 152 R HA 0.237 4.578 4.340 0.001 0.000 0.254 152 R C -0.100 176.268 176.300 0.113 0.000 0.918 152 R CA 0.077 56.225 56.100 0.080 0.000 1.069 152 R CB 0.283 30.620 30.300 0.060 0.000 1.194 152 R HN 0.318 nan 8.270 nan 0.000 0.534 153 S N 1.824 117.622 115.700 0.164 0.000 2.568 153 S HA 0.146 4.616 4.470 0.001 0.000 0.282 153 S C 0.338 175.029 174.600 0.152 0.000 1.338 153 S CA -0.405 57.925 58.200 0.216 0.000 1.045 153 S CB 1.422 64.812 63.200 0.317 0.000 0.873 153 S HN 0.206 nan 8.310 nan 0.000 0.516 154 V N -0.287 119.714 119.914 0.146 0.000 2.483 154 V HA 0.808 4.928 4.120 0.001 0.000 0.297 154 V C 0.540 176.716 176.094 0.137 0.000 1.027 154 V CA -0.554 61.813 62.300 0.112 0.000 0.855 154 V CB 0.877 32.744 31.823 0.073 0.000 0.995 154 V HN 0.882 nan 8.190 nan 0.000 0.424 155 A N 3.487 126.375 122.820 0.113 0.000 1.897 155 A HA 0.016 4.337 4.320 0.001 0.000 0.215 155 A C 1.120 178.762 177.584 0.097 0.000 1.181 155 A CA 1.600 53.707 52.037 0.118 0.000 0.620 155 A CB -0.464 18.580 19.000 0.073 0.000 0.821 155 A HN 1.052 nan 8.150 nan 0.000 0.443 156 D N -1.101 119.335 120.400 0.061 0.000 2.347 156 D HA 0.381 5.021 4.640 0.001 0.000 0.235 156 D C -1.933 174.385 176.300 0.029 0.000 1.149 156 D CA -2.162 51.856 54.000 0.031 0.000 0.850 156 D CB 1.171 41.978 40.800 0.010 0.000 1.061 156 D HN -0.056 nan 8.370 nan 0.000 0.487 157 P HA -0.210 nan 4.420 nan 0.000 0.217 157 P C 0.626 177.923 177.300 -0.005 0.000 1.148 157 P CA 1.362 64.481 63.100 0.032 0.000 0.834 157 P CB 0.051 31.672 31.700 -0.131 0.000 0.783 158 Q N -1.465 118.296 119.800 -0.064 0.000 2.482 158 Q HA 0.158 4.499 4.340 0.001 0.000 0.209 158 Q C 1.645 177.648 176.000 0.005 0.000 0.961 158 Q CA 0.946 56.724 55.803 -0.042 0.000 0.945 158 Q CB -0.589 28.110 28.738 -0.066 0.000 1.012 158 Q HN 0.120 nan 8.270 nan 0.000 0.515 159 A N 0.686 123.513 122.820 0.013 0.000 2.275 159 A HA 0.216 4.536 4.320 0.001 0.000 0.212 159 A C 0.452 178.038 177.584 0.003 0.000 1.201 159 A CA -0.378 51.669 52.037 0.017 0.000 0.843 159 A CB -0.052 18.962 19.000 0.023 0.000 0.873 159 A HN 0.332 nan 8.150 nan 0.000 0.492 160 L N 0.862 122.069 121.223 -0.027 0.000 2.513 160 L HA 0.122 4.462 4.340 0.001 0.000 0.272 160 L C 0.449 177.249 176.870 -0.117 0.000 1.187 160 L CA 0.419 55.133 54.840 -0.210 0.000 0.895 160 L CB 0.247 41.993 42.059 -0.521 0.000 1.147 160 L HN 0.239 nan 8.230 nan 0.000 0.483 161 K N 2.423 122.815 120.400 -0.012 0.000 2.318 161 K HA 0.678 4.998 4.320 0.001 0.000 0.249 161 K C 0.102 176.809 176.600 0.178 0.000 0.942 161 K CA 0.100 56.439 56.287 0.086 0.000 0.808 161 K CB 1.884 34.424 32.500 0.068 0.000 1.189 161 K HN 0.698 nan 8.250 nan 0.000 0.428 162 G N 3.181 112.057 108.800 0.128 0.000 2.750 162 G HA2 -0.194 3.766 3.960 0.001 0.000 0.228 162 G HA3 -0.194 3.766 3.960 0.001 0.000 0.228 162 G C -1.831 173.122 174.900 0.089 0.000 1.367 162 G CA -0.315 44.838 45.100 0.090 0.000 0.871 162 G HN 0.513 nan 8.290 nan 0.000 0.560 163 P HA 0.223 nan 4.420 nan 0.000 0.223 163 P C 1.119 178.184 177.300 -0.392 0.000 1.151 163 P CA 2.392 65.414 63.100 -0.131 0.000 0.787 163 P CB 0.185 31.824 31.700 -0.102 0.000 0.788 164 G N -3.121 105.281 108.800 -0.664 0.000 2.325 164 G HA2 0.408 4.368 3.960 0.001 0.000 0.295 164 G HA3 0.408 4.368 3.960 0.001 0.000 0.295 164 G C -0.010 174.438 174.900 -0.753 0.000 1.274 164 G CA 0.362 44.723 45.100 -1.232 0.000 0.857 164 G HN 0.169 nan 8.290 nan 0.000 0.499 165 G N -1.579 106.939 108.800 -0.470 0.000 2.253 165 G HA2 -0.092 3.869 3.960 0.001 0.000 0.209 165 G HA3 -0.092 3.869 3.960 0.001 0.000 0.209 165 G C 0.211 175.095 174.900 -0.027 0.000 0.997 165 G CA 0.930 45.923 45.100 -0.179 0.000 0.640 165 G HN 0.896 nan 8.290 nan 0.000 0.496 166 Q N -0.381 119.507 119.800 0.147 0.000 2.458 166 Q HA 0.804 5.144 4.340 0.001 0.000 0.282 166 Q C -0.589 175.496 176.000 0.142 0.000 1.106 166 Q CA -0.930 54.983 55.803 0.184 0.000 0.814 166 Q CB 2.376 31.241 28.738 0.211 0.000 1.425 166 Q HN 0.373 nan 8.270 nan 0.000 0.437 167 I N -0.158 120.440 120.570 0.047 0.000 2.693 167 I HA 0.660 4.830 4.170 0.001 0.000 0.303 167 I C -0.232 175.782 176.117 -0.172 0.000 1.025 167 I CA -0.634 60.605 61.300 -0.101 0.000 1.086 167 I CB 2.381 40.294 38.000 -0.146 0.000 1.268 167 I HN 0.476 nan 8.210 nan 0.000 0.440 168 T N 3.300 117.634 114.554 -0.366 0.000 2.821 168 T HA 0.679 5.029 4.350 0.001 0.000 0.306 168 T C -1.745 172.645 174.700 -0.517 0.000 1.313 168 T CA -0.434 61.504 62.100 -0.269 0.000 1.012 168 T CB 0.966 69.856 68.868 0.038 0.000 1.298 168 T HN 0.246 nan 8.240 nan 0.000 0.502 169 F N 1.904 121.900 119.950 0.076 0.000 2.532 169 F HA 0.727 5.255 4.527 0.001 0.000 0.321 169 F C 0.150 176.018 175.800 0.115 0.000 1.089 169 F CA -0.812 57.232 58.000 0.073 0.000 0.926 169 F CB 2.057 41.088 39.000 0.052 0.000 1.168 169 F HN 0.422 nan 8.300 nan 0.000 0.459 170 V N -0.625 119.454 119.914 0.275 0.000 2.962 170 V HA 0.552 4.672 4.120 0.001 0.000 0.313 170 V C -1.417 174.831 176.094 0.257 0.000 1.099 170 V CA -1.013 61.431 62.300 0.240 0.000 0.971 170 V CB 2.425 34.385 31.823 0.228 0.000 1.028 170 V HN 0.956 nan 8.190 nan 0.000 0.430 171 W N 2.918 124.243 121.300 0.042 0.000 2.551 171 W HA 0.751 5.411 4.660 0.001 0.000 0.330 171 W C -1.146 175.382 176.519 0.016 0.000 1.063 171 W CA -0.372 56.983 57.345 0.017 0.000 1.222 171 W CB 2.012 31.468 29.460 -0.008 0.000 1.349 171 W HN 0.847 nan 8.180 nan 0.000 0.536 172 Q N 1.573 120.878 119.800 -0.825 0.000 2.435 172 Q HA 0.203 4.544 4.340 0.001 0.000 0.282 172 Q C -0.826 174.661 176.000 -0.854 0.000 1.020 172 Q CA -0.481 54.959 55.803 -0.605 0.000 0.820 172 Q CB 2.821 31.394 28.738 -0.275 0.000 1.436 172 Q HN 0.406 nan 8.270 nan 0.000 0.395 173 T N -0.974 113.330 114.554 -0.416 0.000 3.250 173 T HA 0.477 4.827 4.350 0.001 0.000 0.391 173 T C -2.429 172.186 174.700 -0.141 0.000 1.502 173 T CA -1.553 60.377 62.100 -0.283 0.000 1.320 173 T CB 0.126 68.942 68.868 -0.085 0.000 1.102 173 T HN 0.183 nan 8.240 nan 0.000 0.610 174 P HA 0.113 nan 4.420 nan 0.000 0.269 174 P C 0.083 177.361 177.300 -0.037 0.000 1.205 174 P CA -0.470 62.594 63.100 -0.059 0.000 0.780 174 P CB 0.539 32.219 31.700 -0.032 0.000 0.858 175 L N 0.765 121.980 121.223 -0.014 0.000 2.456 175 L HA 0.163 4.503 4.340 0.001 0.000 0.272 175 L C 1.098 177.944 176.870 -0.039 0.000 1.189 175 L CA -0.447 54.382 54.840 -0.019 0.000 0.846 175 L CB 0.143 42.199 42.059 -0.006 0.000 1.111 175 L HN 0.416 nan 8.230 nan 0.000 0.475 176 A N 4.325 127.120 122.820 -0.042 0.000 3.004 176 A HA 0.404 4.725 4.320 0.001 0.000 0.252 176 A C -0.181 177.349 177.584 -0.091 0.000 1.802 176 A CA -0.118 51.889 52.037 -0.050 0.000 1.424 176 A CB -1.050 17.931 19.000 -0.032 0.000 1.005 176 A HN 0.375 nan 8.150 nan 0.000 0.631 177 V N 0.347 120.168 119.914 -0.155 0.000 2.735 177 V HA 0.771 4.892 4.120 0.001 0.000 0.310 177 V C 0.056 175.902 176.094 -0.414 0.000 1.061 177 V CA -0.189 61.934 62.300 -0.295 0.000 0.913 177 V CB 1.988 33.562 31.823 -0.415 0.000 1.005 177 V HN 0.714 nan 8.190 nan 0.000 0.428 178 S N 1.974 117.455 115.700 -0.365 0.000 2.546 178 S HA 0.760 5.230 4.470 0.001 0.000 0.274 178 S C 0.586 175.099 174.600 -0.145 0.000 1.121 178 S CA 0.044 58.106 58.200 -0.230 0.000 0.887 178 S CB 2.105 65.270 63.200 -0.058 0.000 1.094 178 S HN 1.348 nan 8.310 nan 0.000 0.474 179 A N 2.110 124.996 122.820 0.109 0.000 1.969 179 A HA 0.083 4.404 4.320 0.001 0.000 0.218 179 A C 1.985 179.565 177.584 -0.006 0.000 1.169 179 A CA 2.055 54.167 52.037 0.125 0.000 0.635 179 A CB -1.643 17.504 19.000 0.244 0.000 0.810 179 A HN 0.920 nan 8.150 nan 0.000 0.445 180 T N 0.062 114.623 114.554 0.011 0.000 2.684 180 T HA -0.242 4.109 4.350 0.001 0.000 0.267 180 T C 2.097 176.776 174.700 -0.035 0.000 1.036 180 T CA 1.726 63.821 62.100 -0.009 0.000 1.148 180 T CB -0.305 68.570 68.868 0.011 0.000 0.863 180 T HN 0.769 nan 8.240 nan 0.000 0.436 181 Q N 0.619 120.392 119.800 -0.044 0.000 2.119 181 Q HA -0.079 4.262 4.340 0.001 0.000 0.201 181 Q C 2.324 178.284 176.000 -0.067 0.000 0.972 181 Q CA 1.344 57.116 55.803 -0.051 0.000 0.847 181 Q CB -0.387 28.315 28.738 -0.060 0.000 0.903 181 Q HN 0.529 nan 8.270 nan 0.000 0.433 182 I N 0.479 120.992 120.570 -0.095 0.000 2.286 182 I HA -0.251 3.919 4.170 0.001 0.000 0.248 182 I C 2.636 178.659 176.117 -0.158 0.000 1.115 182 I CA 1.081 62.314 61.300 -0.112 0.000 1.392 182 I CB -0.234 37.699 38.000 -0.112 0.000 1.065 182 I HN 0.208 nan 8.210 nan 0.000 0.418 183 R N 0.645 121.022 120.500 -0.206 0.000 2.092 183 R HA -0.104 4.237 4.340 0.001 0.000 0.231 183 R C 2.386 178.649 176.300 -0.062 0.000 1.119 183 R CA 1.446 57.413 56.100 -0.221 0.000 0.970 183 R CB -0.361 29.826 30.300 -0.188 0.000 0.864 183 R HN 0.353 nan 8.270 nan 0.000 0.440 184 A N 0.981 123.778 122.820 -0.039 0.000 1.968 184 A HA -0.042 4.278 4.320 0.001 0.000 0.217 184 A C 2.138 179.722 177.584 -0.001 0.000 1.169 184 A CA 0.762 52.796 52.037 -0.006 0.000 0.638 184 A CB -0.298 18.700 19.000 -0.005 0.000 0.812 184 A HN 0.139 nan 8.150 nan 0.000 0.446 185 L N -0.616 120.598 121.223 -0.015 0.000 2.017 185 L HA -0.159 4.181 4.340 0.001 0.000 0.208 185 L C 2.433 179.312 176.870 0.015 0.000 1.073 185 L CA 1.101 55.940 54.840 -0.003 0.000 0.745 185 L CB -0.499 41.553 42.059 -0.012 0.000 0.894 185 L HN 0.358 nan 8.230 nan 0.000 0.432 186 L N -0.637 120.596 121.223 0.015 0.000 2.201 186 L HA -0.101 4.239 4.340 0.001 0.000 0.212 186 L C 2.579 179.497 176.870 0.080 0.000 1.105 186 L CA 1.034 55.910 54.840 0.061 0.000 0.775 186 L CB -0.980 41.141 42.059 0.103 0.000 0.913 186 L HN 0.306 nan 8.230 nan 0.000 0.440 187 G N -0.370 108.471 108.800 0.069 0.000 2.422 187 G HA2 -0.164 3.797 3.960 0.001 0.000 0.218 187 G HA3 -0.164 3.797 3.960 0.001 0.000 0.218 187 G C 1.591 176.521 174.900 0.050 0.000 1.140 187 G CA 0.664 45.805 45.100 0.068 0.000 0.775 187 G HN 0.453 nan 8.290 nan 0.000 0.545 188 A N -0.418 122.425 122.820 0.038 0.000 2.251 188 A HA 0.474 4.794 4.320 0.001 0.000 0.209 188 A C 2.018 179.621 177.584 0.032 0.000 1.187 188 A CA 1.246 53.301 52.037 0.031 0.000 0.823 188 A CB -0.386 18.628 19.000 0.023 0.000 0.846 188 A HN 1.530 nan 8.150 nan 0.000 0.486 189 G N -0.855 107.969 108.800 0.041 0.000 2.159 189 G HA2 -0.239 3.722 3.960 0.001 0.000 0.256 189 G HA3 -0.239 3.722 3.960 0.001 0.000 0.256 189 G C 0.430 175.350 174.900 0.033 0.000 0.977 189 G CA 0.307 45.432 45.100 0.041 0.000 0.652 189 G HN 0.536 nan 8.290 nan 0.000 0.531 190 R N 0.175 120.691 120.500 0.028 0.000 2.580 190 R HA 0.574 4.915 4.340 0.001 0.000 0.267 190 R C 0.455 176.765 176.300 0.017 0.000 1.125 190 R CA 0.160 56.273 56.100 0.021 0.000 1.188 190 R CB 0.789 31.099 30.300 0.017 0.000 1.155 190 R HN 0.282 nan 8.270 nan 0.000 0.586 191 S N -0.104 115.603 115.700 0.011 0.000 2.554 191 S HA 0.192 4.663 4.470 0.001 0.000 0.278 191 S C 0.634 175.229 174.600 -0.008 0.000 1.242 191 S CA -0.793 57.405 58.200 -0.003 0.000 1.051 191 S CB 0.974 64.169 63.200 -0.009 0.000 0.986 191 S HN 0.454 nan 8.310 nan 0.000 0.502 192 V N 3.223 123.124 119.914 -0.023 0.000 3.214 192 V HA 0.491 4.611 4.120 0.001 0.000 0.330 192 V C 0.622 176.680 176.094 -0.061 0.000 1.403 192 V CA -0.592 61.693 62.300 -0.025 0.000 1.143 192 V CB -0.750 31.062 31.823 -0.019 0.000 1.098 192 V HN 0.829 nan 8.190 nan 0.000 0.463 193 R N 0.709 121.126 120.500 -0.138 0.000 2.583 193 R HA 0.139 4.480 4.340 0.001 0.000 0.274 193 R C 0.172 176.303 176.300 -0.281 0.000 0.998 193 R CA 1.000 56.876 56.100 -0.372 0.000 1.081 193 R CB -0.172 29.782 30.300 -0.576 0.000 0.940 193 R HN 0.561 nan 8.270 nan 0.000 0.413 194 F N 1.141 121.100 119.950 0.015 0.000 2.699 194 F HA -0.310 4.217 4.527 0.001 0.000 0.343 194 F C 0.669 176.470 175.800 0.001 0.000 0.633 194 F CA 0.194 58.199 58.000 0.009 0.000 1.365 194 F CB -1.243 37.760 39.000 0.005 0.000 1.795 194 F HN 0.511 nan 8.300 nan 0.000 0.304 195 L N -0.622 120.657 121.223 0.094 0.000 2.609 195 L HA 0.297 4.637 4.340 0.001 0.000 0.230 195 L C 0.825 177.728 176.870 0.056 0.000 1.087 195 L CA 0.303 55.168 54.840 0.042 0.000 0.874 195 L CB 0.475 42.525 42.059 -0.014 0.000 1.114 195 L HN 0.100 nan 8.230 nan 0.000 0.488 196 V N -4.354 115.596 119.914 0.059 0.000 3.046 196 V HA 0.660 4.781 4.120 0.001 0.000 0.316 196 V C -2.702 173.433 176.094 0.069 0.000 1.104 196 V CA -2.589 59.764 62.300 0.088 0.000 1.006 196 V CB 1.340 33.211 31.823 0.080 0.000 1.058 196 V HN -0.182 nan 8.190 nan 0.000 0.440 197 P HA 0.204 nan 4.420 nan 0.000 0.270 197 P C 0.081 177.397 177.300 0.027 0.000 1.223 197 P CA 0.070 63.202 63.100 0.053 0.000 0.785 197 P CB 0.502 32.225 31.700 0.038 0.000 0.923 198 D N 0.993 121.408 120.400 0.025 0.000 2.123 198 D HA -0.154 4.486 4.640 0.001 0.000 0.196 198 D C 1.881 178.187 176.300 0.009 0.000 0.992 198 D CA 1.853 55.852 54.000 -0.002 0.000 0.833 198 D CB -0.496 40.314 40.800 0.016 0.000 0.954 198 D HN 0.347 nan 8.370 nan 0.000 0.455 199 A N 0.019 122.853 122.820 0.023 0.000 2.014 199 A HA -0.068 4.252 4.320 0.001 0.000 0.218 199 A C 2.452 180.071 177.584 0.059 0.000 1.163 199 A CA 0.788 52.848 52.037 0.038 0.000 0.652 199 A CB -0.352 18.664 19.000 0.027 0.000 0.808 199 A HN 0.152 nan 8.150 nan 0.000 0.449 200 V N 0.149 120.088 119.914 0.041 0.000 2.307 200 V HA -0.193 3.927 4.120 0.001 0.000 0.245 200 V C 2.449 178.605 176.094 0.104 0.000 1.045 200 V CA 1.563 63.901 62.300 0.062 0.000 1.024 200 V CB -0.692 31.155 31.823 0.040 0.000 0.651 200 V HN 0.621 nan 8.190 nan 0.000 0.449 201 L N 0.924 122.179 121.223 0.052 0.000 2.013 201 L HA -0.236 4.104 4.340 0.001 0.000 0.212 201 L C 2.341 179.232 176.870 0.035 0.000 1.073 201 L CA 2.341 57.194 54.840 0.022 0.000 0.753 201 L CB -1.224 40.800 42.059 -0.059 0.000 0.890 201 L HN 0.422 nan 8.230 nan 0.000 0.432 202 N N -0.864 117.859 118.700 0.039 0.000 2.166 202 N HA -0.241 4.500 4.740 0.001 0.000 0.186 202 N C 1.748 177.302 175.510 0.074 0.000 1.019 202 N CA 1.385 54.454 53.050 0.030 0.000 0.856 202 N CB -0.604 37.901 38.487 0.030 0.000 0.993 202 N HN 0.453 nan 8.380 nan 0.000 0.426 203 Y N 1.740 122.063 120.300 0.038 0.000 2.114 203 Y HA -0.146 4.404 4.550 0.001 0.000 0.284 203 Y C 2.193 178.170 175.900 0.128 0.000 1.143 203 Y CA 1.285 59.459 58.100 0.122 0.000 1.135 203 Y CB -0.281 38.226 38.460 0.078 0.000 0.980 203 Y HN -0.087 nan 8.280 nan 0.000 0.499 204 I N 0.787 121.530 120.570 0.288 0.000 2.194 204 I HA -0.331 3.840 4.170 0.001 0.000 0.246 204 I C 2.232 178.342 176.117 -0.012 0.000 1.093 204 I CA 1.820 63.226 61.300 0.177 0.000 1.355 204 I CB -1.276 36.845 38.000 0.201 0.000 1.046 204 I HN 0.444 nan 8.210 nan 0.000 0.413 205 E N 0.343 120.502 120.200 -0.069 0.000 2.076 205 E HA -0.082 4.268 4.350 0.001 0.000 0.190 205 E C 2.281 178.584 176.600 -0.495 0.000 0.979 205 E CA 1.084 57.346 56.400 -0.229 0.000 0.807 205 E CB -0.091 29.529 29.700 -0.135 0.000 0.761 205 E HN 0.464 nan 8.360 nan 0.000 0.454 206 A N 0.538 123.150 122.820 -0.347 0.000 2.015 206 A HA -0.149 4.172 4.320 0.001 0.000 0.219 206 A C 1.221 178.456 177.584 -0.582 0.000 1.163 206 A CA 1.306 53.073 52.037 -0.450 0.000 0.646 206 A CB -0.462 18.320 19.000 -0.363 0.000 0.806 206 A HN 0.229 nan 8.150 nan 0.000 0.448 207 H N -1.762 117.068 119.070 -0.399 0.000 2.586 207 H HA 0.169 4.726 4.556 0.001 0.000 0.273 207 H C -0.378 174.909 175.328 -0.067 0.000 0.997 207 H CA 0.012 55.915 56.048 -0.241 0.000 1.177 207 H CB 0.037 29.551 29.762 -0.413 0.000 1.471 207 H HN 0.596 nan 8.280 nan 0.000 0.538 208 H N 0.260 119.324 119.070 -0.008 0.000 2.506 208 H HA -0.175 4.382 4.556 0.001 0.000 0.323 208 H C -0.281 175.049 175.328 0.004 0.000 1.076 208 H CA 0.324 56.374 56.048 0.004 0.000 1.108 208 H CB -1.770 27.984 29.762 -0.013 0.000 1.569 208 H HN 0.396 nan 8.280 nan 0.000 0.399 209 L N 0.400 121.645 121.223 0.037 0.000 2.418 209 L HA 0.068 4.408 4.340 0.001 0.000 0.265 209 L C 1.298 178.176 176.870 0.013 0.000 1.143 209 L CA -0.264 54.515 54.840 -0.101 0.000 0.809 209 L CB 0.281 42.206 42.059 -0.222 0.000 1.124 209 L HN 0.443 nan 8.230 nan 0.000 0.456 210 Y N -0.824 119.519 120.300 0.072 0.000 4.604 210 Y HA -0.262 4.288 4.550 0.001 0.000 0.230 210 Y C 1.119 177.053 175.900 0.057 0.000 1.066 210 Y CA 0.032 58.169 58.100 0.061 0.000 1.990 210 Y CB -1.216 37.280 38.460 0.060 0.000 1.619 210 Y HN 0.576 nan 8.280 nan 0.000 0.649 211 R N 0.901 121.496 120.500 0.159 0.000 2.652 211 R HA 0.660 5.001 4.340 0.001 0.000 0.271 211 R C 0.611 176.967 176.300 0.093 0.000 1.129 211 R CA 0.283 56.457 56.100 0.124 0.000 1.200 211 R CB 0.419 30.786 30.300 0.112 0.000 1.146 211 R HN 0.198 nan 8.270 nan 0.000 0.581 212 A N 2.238 125.100 122.820 0.070 0.000 2.409 212 A HA 0.387 4.708 4.320 0.001 0.000 0.262 212 A C -1.698 175.909 177.584 0.039 0.000 1.113 212 A CA -0.988 51.081 52.037 0.053 0.000 0.790 212 A CB -0.438 18.587 19.000 0.042 0.000 1.046 212 A HN 0.423 nan 8.150 nan 0.000 0.496 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.114 63.100 0.024 0.000 0.800 213 P CB 0.000 31.715 31.700 0.025 0.000 0.726