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 41bi_1_A DATA FIRST_RESID 3 DATA SEQUENCE VRSLNATLRD SQQKSLVMSG PYELKALHLQ GQDMEQQVVF SMSFVQGEES DATA SEQUENCE NDKIPVALGL KEKNLYLSCV LKDDKPTLQL ESVDPKNYPK KKMEKRFVFN DATA SEQUENCE KIEINNKLEF ESAQFPNWYI STSQAENMPV FLGGTKGGQD ITDFTMQFVS DATA SEQUENCE S 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.160 176.094 0.111 0.000 1.182 3 V CA 0.000 62.348 62.300 0.080 0.000 1.235 3 V CB 0.000 31.869 31.823 0.077 0.000 1.184 4 R N 2.769 123.366 120.500 0.161 0.000 2.349 4 R HA 0.856 5.189 4.340 -0.011 0.000 0.299 4 R C -0.414 176.079 176.300 0.322 0.000 1.027 4 R CA -0.140 56.080 56.100 0.200 0.000 0.958 4 R CB 1.862 32.266 30.300 0.173 0.000 1.047 4 R HN 0.807 nan 8.270 nan 0.000 0.468 5 S N 1.338 117.200 115.700 0.271 0.000 2.806 5 S HA 0.699 5.162 4.470 -0.011 0.000 0.306 5 S C -1.708 173.054 174.600 0.271 0.000 1.167 5 S CA -0.724 57.633 58.200 0.261 0.000 0.847 5 S CB 1.762 65.055 63.200 0.154 0.000 1.216 5 S HN 0.355 nan 8.310 nan 0.000 0.532 6 L N 1.652 123.009 121.223 0.224 0.000 2.905 6 L HA 0.328 4.661 4.340 -0.011 0.000 0.260 6 L C -1.467 175.493 176.870 0.151 0.000 0.933 6 L CA 0.026 55.019 54.840 0.256 0.000 1.034 6 L CB 1.179 43.483 42.059 0.407 0.000 1.550 6 L HN 0.637 nan 8.230 nan 0.000 0.480 7 N N 2.426 121.207 118.700 0.135 0.000 2.524 7 N HA 0.955 5.688 4.740 -0.011 0.000 0.283 7 N C -0.256 175.284 175.510 0.050 0.000 1.142 7 N CA -0.021 53.076 53.050 0.078 0.000 0.984 7 N CB 1.870 40.394 38.487 0.062 0.000 1.155 7 N HN 0.948 nan 8.380 nan 0.000 0.467 8 A N 0.123 122.954 122.820 0.018 0.000 2.597 8 A HA 0.712 5.025 4.320 -0.011 0.000 0.292 8 A C -0.222 177.389 177.584 0.045 0.000 1.057 8 A CA -0.844 51.165 52.037 -0.047 0.000 0.674 8 A CB 0.895 19.765 19.000 -0.216 0.000 1.278 8 A HN 0.812 nan 8.150 nan 0.000 0.416 9 T N -0.517 114.053 114.554 0.025 0.000 2.945 9 T HA 0.789 5.133 4.350 -0.011 0.000 0.286 9 T C -0.336 174.398 174.700 0.056 0.000 1.025 9 T CA -0.648 61.507 62.100 0.092 0.000 1.039 9 T CB 0.969 69.868 68.868 0.051 0.000 1.068 9 T HN 0.604 nan 8.240 nan 0.000 0.497 10 L N 1.075 122.352 121.223 0.090 0.000 2.342 10 L HA 0.705 5.038 4.340 -0.011 0.000 0.271 10 L C 0.216 177.177 176.870 0.151 0.000 1.008 10 L CA -1.053 53.814 54.840 0.045 0.000 0.818 10 L CB 2.087 44.032 42.059 -0.190 0.000 1.296 10 L HN 0.654 nan 8.230 nan 0.000 0.427 11 R N 1.193 121.823 120.500 0.218 0.000 2.574 11 R HA 0.276 4.609 4.340 -0.011 0.000 0.288 11 R C -1.288 175.119 176.300 0.178 0.000 1.004 11 R CA -0.718 55.483 56.100 0.169 0.000 0.895 11 R CB 1.806 32.159 30.300 0.088 0.000 1.191 11 R HN 0.753 nan 8.270 nan 0.000 0.444 12 D N 1.590 122.014 120.400 0.040 0.000 2.369 12 D HA -0.071 4.562 4.640 -0.011 0.000 0.241 12 D C 0.682 176.833 176.300 -0.248 0.000 1.271 12 D CA -0.117 53.676 54.000 -0.345 0.000 0.942 12 D CB 0.827 41.375 40.800 -0.421 0.000 1.129 12 D HN 0.459 nan 8.370 nan 0.000 0.476 13 S N -1.390 114.119 115.700 -0.318 0.000 2.603 13 S HA -0.145 4.318 4.470 -0.011 0.000 0.229 13 S C 1.292 175.838 174.600 -0.090 0.000 0.972 13 S CA 0.463 58.562 58.200 -0.168 0.000 0.935 13 S CB -0.308 62.787 63.200 -0.176 0.000 0.769 13 S HN 0.529 nan 8.310 nan 0.000 0.536 14 Q N 0.458 120.204 119.800 -0.089 0.000 2.219 14 Q HA 0.245 4.578 4.340 -0.011 0.000 0.209 14 Q C 0.058 176.089 176.000 0.053 0.000 0.854 14 Q CA -0.006 55.798 55.803 0.001 0.000 0.960 14 Q CB 0.022 28.750 28.738 -0.017 0.000 1.116 14 Q HN 0.385 nan 8.270 nan 0.000 0.500 15 Q N -0.893 118.901 119.800 -0.010 0.000 2.465 15 Q HA -0.209 4.124 4.340 -0.011 0.000 0.248 15 Q C -0.906 175.049 176.000 -0.074 0.000 0.819 15 Q CA 0.929 56.744 55.803 0.020 0.000 1.219 15 Q CB -1.764 27.045 28.738 0.117 0.000 1.472 15 Q HN 0.409 nan 8.270 nan 0.000 0.630 16 K N 0.960 121.216 120.400 -0.241 0.000 2.270 16 K HA 0.427 4.740 4.320 -0.011 0.000 0.276 16 K C 0.326 176.872 176.600 -0.092 0.000 1.023 16 K CA -0.033 56.061 56.287 -0.323 0.000 0.955 16 K CB 0.864 33.127 32.500 -0.397 0.000 0.975 16 K HN -0.024 nan 8.250 nan 0.000 0.471 17 S N 1.996 117.662 115.700 -0.056 0.000 2.654 17 S HA 0.450 4.913 4.470 -0.011 0.000 0.283 17 S C -0.037 174.575 174.600 0.021 0.000 1.180 17 S CA -0.828 57.378 58.200 0.009 0.000 1.021 17 S CB 0.710 63.917 63.200 0.011 0.000 1.018 17 S HN 0.328 nan 8.310 nan 0.000 0.532 18 L N 2.321 123.570 121.223 0.044 0.000 2.325 18 L HA 0.813 5.146 4.340 -0.011 0.000 0.278 18 L C -0.381 176.484 176.870 -0.008 0.000 1.023 18 L CA -0.819 54.047 54.840 0.044 0.000 0.811 18 L CB 1.420 43.542 42.059 0.104 0.000 1.249 18 L HN 0.505 nan 8.230 nan 0.000 0.431 19 V N -0.018 119.884 119.914 -0.019 0.000 3.188 19 V HA 0.498 4.611 4.120 -0.011 0.000 0.305 19 V C -0.519 175.543 176.094 -0.053 0.000 1.232 19 V CA -0.982 61.287 62.300 -0.051 0.000 1.043 19 V CB 2.457 34.261 31.823 -0.030 0.000 1.068 19 V HN 0.686 nan 8.190 nan 0.000 0.439 20 M N 2.709 122.263 119.600 -0.076 0.000 2.156 20 M HA 0.272 4.746 4.480 -0.011 0.000 0.345 20 M C 1.273 177.547 176.300 -0.043 0.000 1.398 20 M CA 0.244 55.499 55.300 -0.076 0.000 1.148 20 M CB 1.084 33.617 32.600 -0.112 0.000 1.663 20 M HN 1.130 nan 8.290 nan 0.000 0.464 21 S N 3.492 119.181 115.700 -0.019 0.000 2.331 21 S HA 0.120 4.583 4.470 -0.011 0.000 0.208 21 S C 0.895 175.494 174.600 -0.001 0.000 1.032 21 S CA 1.181 59.382 58.200 0.001 0.000 0.991 21 S CB 0.100 63.314 63.200 0.023 0.000 0.980 21 S HN 0.835 nan 8.310 nan 0.000 0.433 22 G N -0.066 108.741 108.800 0.012 0.000 2.990 22 G HA2 0.481 4.434 3.960 -0.011 0.000 0.208 22 G HA3 0.481 4.434 3.960 -0.011 0.000 0.208 22 G C -2.034 172.850 174.900 -0.027 0.000 1.334 22 G CA -0.355 44.753 45.100 0.013 0.000 1.024 22 G HN 0.351 nan 8.290 nan 0.000 0.574 23 P HA -0.024 nan 4.420 nan 0.000 0.222 23 P C -0.171 176.853 177.300 -0.461 0.000 1.147 23 P CA 1.348 64.302 63.100 -0.243 0.000 0.790 23 P CB 0.072 31.691 31.700 -0.135 0.000 0.780 24 Y N -1.647 118.652 120.300 -0.002 0.000 2.779 24 Y HA 0.353 4.898 4.550 -0.007 0.000 0.251 24 Y C 0.676 176.587 175.900 0.018 0.000 1.145 24 Y CA -0.453 57.652 58.100 0.009 0.000 1.201 24 Y CB 0.846 39.315 38.460 0.016 0.000 1.281 24 Y HN -0.122 nan 8.280 nan 0.000 0.563 25 E N 0.581 120.844 120.200 0.105 0.000 2.312 25 E HA 0.548 4.891 4.350 -0.011 0.000 0.267 25 E C -1.613 175.009 176.600 0.037 0.000 0.894 25 E CA -1.053 55.397 56.400 0.084 0.000 0.773 25 E CB 2.412 32.160 29.700 0.079 0.000 1.241 25 E HN -0.123 nan 8.360 nan 0.000 0.432 26 L N 2.178 123.431 121.223 0.050 0.000 2.325 26 L HA 0.466 4.800 4.340 -0.011 0.000 0.278 26 L C -0.304 176.601 176.870 0.058 0.000 1.023 26 L CA -0.259 54.602 54.840 0.036 0.000 0.811 26 L CB 1.303 43.392 42.059 0.051 0.000 1.249 26 L HN 0.375 nan 8.230 nan 0.000 0.431 27 K N 1.284 121.710 120.400 0.044 0.000 2.395 27 K HA 0.896 5.210 4.320 -0.011 0.000 0.247 27 K C -1.188 175.442 176.600 0.050 0.000 0.973 27 K CA -0.938 55.383 56.287 0.057 0.000 0.828 27 K CB 2.420 34.946 32.500 0.042 0.000 1.272 27 K HN 0.636 nan 8.250 nan 0.000 0.439 28 A N 2.243 125.097 122.820 0.056 0.000 2.318 28 A HA 0.687 5.000 4.320 -0.011 0.000 0.324 28 A C -1.254 176.326 177.584 -0.005 0.000 1.170 28 A CA -0.654 51.399 52.037 0.028 0.000 0.810 28 A CB 0.183 19.208 19.000 0.042 0.000 1.198 28 A HN 0.453 nan 8.150 nan 0.000 0.484 29 L N -0.411 120.790 121.223 -0.037 0.000 2.466 29 L HA 0.586 4.919 4.340 -0.011 0.000 0.258 29 L C -0.698 176.118 176.870 -0.091 0.000 0.973 29 L CA -1.336 53.482 54.840 -0.037 0.000 0.826 29 L CB 0.161 42.234 42.059 0.024 0.000 1.372 29 L HN 0.610 nan 8.230 nan 0.000 0.409 30 H N 2.133 121.218 119.070 0.025 0.000 2.975 30 H HA 0.594 5.142 4.556 -0.013 0.000 0.303 30 H C -0.756 174.582 175.328 0.017 0.000 1.023 30 H CA 0.620 56.680 56.048 0.020 0.000 1.473 30 H CB 0.771 30.541 29.762 0.014 0.000 1.498 30 H HN 0.491 nan 8.280 nan 0.000 0.549 31 L N 3.293 124.585 121.223 0.116 0.000 2.436 31 L HA 0.389 4.723 4.340 -0.011 0.000 0.268 31 L C -0.962 175.946 176.870 0.065 0.000 0.974 31 L CA -0.409 54.472 54.840 0.068 0.000 0.826 31 L CB 1.987 44.068 42.059 0.037 0.000 1.291 31 L HN 0.741 nan 8.230 nan 0.000 0.406 32 Q N 2.331 122.161 119.800 0.050 0.000 2.418 32 Q HA 0.687 5.020 4.340 -0.011 0.000 0.282 32 Q C -0.386 175.631 176.000 0.027 0.000 1.044 32 Q CA -0.017 55.810 55.803 0.040 0.000 0.813 32 Q CB 2.349 31.111 28.738 0.041 0.000 1.428 32 Q HN 1.030 nan 8.270 nan 0.000 0.402 33 G N 0.482 109.296 108.800 0.023 0.000 2.500 33 G HA2 -0.300 3.653 3.960 -0.011 0.000 0.209 33 G HA3 -0.300 3.653 3.960 -0.011 0.000 0.209 33 G C 0.087 174.995 174.900 0.013 0.000 1.283 33 G CA 0.104 45.214 45.100 0.016 0.000 0.960 33 G HN 0.811 nan 8.290 nan 0.000 0.528 34 Q N -0.807 118.999 119.800 0.010 0.000 2.437 34 Q HA 0.075 4.408 4.340 -0.011 0.000 0.210 34 Q C 1.893 177.896 176.000 0.004 0.000 0.972 34 Q CA 1.898 57.704 55.803 0.006 0.000 0.903 34 Q CB -0.363 28.378 28.738 0.004 0.000 0.967 34 Q HN 0.717 nan 8.270 nan 0.000 0.486 35 D N 0.186 120.590 120.400 0.007 0.000 2.263 35 D HA -0.029 4.605 4.640 -0.011 0.000 0.208 35 D C 1.579 177.882 176.300 0.005 0.000 0.971 35 D CA 1.090 55.093 54.000 0.006 0.000 0.867 35 D CB -0.292 40.516 40.800 0.013 0.000 0.929 35 D HN 0.403 nan 8.370 nan 0.000 0.492 36 M N 0.621 120.226 119.600 0.008 0.000 2.346 36 M HA -0.167 4.306 4.480 -0.011 0.000 0.263 36 M C 1.688 177.986 176.300 -0.004 0.000 1.064 36 M CA 1.193 56.497 55.300 0.007 0.000 1.083 36 M CB -0.171 32.437 32.600 0.013 0.000 1.399 36 M HN 0.121 nan 8.290 nan 0.000 0.435 37 E N -0.021 120.175 120.200 -0.007 0.000 2.209 37 E HA -0.299 4.044 4.350 -0.011 0.000 0.196 37 E C 1.214 177.797 176.600 -0.028 0.000 0.993 37 E CA 1.470 57.860 56.400 -0.016 0.000 0.819 37 E CB -0.704 28.988 29.700 -0.014 0.000 0.745 37 E HN 0.816 nan 8.360 nan 0.000 0.477 38 Q N 1.438 121.223 119.800 -0.026 0.000 2.253 38 Q HA 0.008 4.341 4.340 -0.011 0.000 0.210 38 Q C 0.325 176.295 176.000 -0.049 0.000 0.907 38 Q CA -0.200 55.581 55.803 -0.037 0.000 0.948 38 Q CB -0.106 28.616 28.738 -0.027 0.000 1.033 38 Q HN 0.355 nan 8.270 nan 0.000 0.471 39 Q N 0.572 120.342 119.800 -0.051 0.000 2.241 39 Q HA 0.372 4.705 4.340 -0.011 0.000 0.254 39 Q C -1.099 174.833 176.000 -0.113 0.000 0.917 39 Q CA -0.712 55.055 55.803 -0.060 0.000 0.919 39 Q CB 1.588 30.308 28.738 -0.030 0.000 1.237 39 Q HN 0.142 nan 8.270 nan 0.000 0.434 40 V N 4.222 124.033 119.914 -0.172 0.000 2.508 40 V HA 0.129 4.242 4.120 -0.011 0.000 0.281 40 V C -0.099 175.763 176.094 -0.387 0.000 1.041 40 V CA -0.433 61.663 62.300 -0.339 0.000 1.016 40 V CB 1.202 32.727 31.823 -0.498 0.000 0.984 40 V HN 0.646 nan 8.190 nan 0.000 0.478 41 V N 6.533 126.235 119.914 -0.354 0.000 2.383 41 V HA 0.389 4.502 4.120 -0.011 0.000 0.275 41 V C -0.090 175.771 176.094 -0.389 0.000 1.036 41 V CA -0.352 61.795 62.300 -0.255 0.000 0.889 41 V CB 0.880 32.624 31.823 -0.131 0.000 0.985 41 V HN 0.599 nan 8.190 nan 0.000 0.459 42 F N 2.272 122.130 119.950 -0.152 0.000 2.371 42 F HA 0.388 4.912 4.527 -0.004 0.000 0.329 42 F C 0.982 176.696 175.800 -0.144 0.000 1.107 42 F CA 0.034 57.922 58.000 -0.185 0.000 1.137 42 F CB 1.403 40.262 39.000 -0.234 0.000 1.214 42 F HN 0.405 nan 8.300 nan 0.000 0.536 43 S N 3.967 119.687 115.700 0.033 0.000 2.423 43 S HA 0.381 4.845 4.470 -0.011 0.000 0.317 43 S C -0.472 174.144 174.600 0.026 0.000 1.065 43 S CA -0.775 57.440 58.200 0.025 0.000 1.111 43 S CB -0.041 63.156 63.200 -0.005 0.000 0.968 43 S HN 0.634 nan 8.310 nan 0.000 0.474 44 M N 5.282 124.879 119.600 -0.005 0.000 2.084 44 M HA 0.380 4.854 4.480 -0.011 0.000 0.351 44 M C -0.774 175.410 176.300 -0.193 0.000 1.240 44 M CA -0.019 55.203 55.300 -0.131 0.000 1.083 44 M CB 0.431 32.911 32.600 -0.201 0.000 1.593 44 M HN 0.467 nan 8.290 nan 0.000 0.463 45 S N 4.912 120.506 115.700 -0.177 0.000 2.462 45 S HA 0.520 4.983 4.470 -0.011 0.000 0.294 45 S C -0.927 173.493 174.600 -0.299 0.000 1.144 45 S CA -0.498 57.642 58.200 -0.101 0.000 1.088 45 S CB 0.582 63.820 63.200 0.064 0.000 1.009 45 S HN 0.584 nan 8.310 nan 0.000 0.484 46 F N 3.244 123.253 119.950 0.098 0.000 2.405 46 F HA 0.340 4.860 4.527 -0.010 0.000 0.358 46 F C 0.790 176.633 175.800 0.073 0.000 1.151 46 F CA -0.655 57.398 58.000 0.088 0.000 1.161 46 F CB 0.129 39.176 39.000 0.077 0.000 1.245 46 F HN 0.328 nan 8.300 nan 0.000 0.545 47 V N 0.771 120.777 119.914 0.153 0.000 3.406 47 V HA 0.498 4.611 4.120 -0.011 0.000 0.305 47 V C -0.137 176.019 176.094 0.103 0.000 1.136 47 V CA -1.074 61.291 62.300 0.108 0.000 1.011 47 V CB 1.375 33.242 31.823 0.075 0.000 1.221 47 V HN 0.670 nan 8.190 nan 0.000 0.454 48 Q N 0.050 119.891 119.800 0.069 0.000 2.299 48 Q HA 0.603 4.936 4.340 -0.011 0.000 0.246 48 Q C -0.072 175.954 176.000 0.044 0.000 0.935 48 Q CA 0.480 56.315 55.803 0.053 0.000 0.887 48 Q CB 1.149 29.907 28.738 0.033 0.000 1.223 48 Q HN 1.463 nan 8.270 nan 0.000 0.439 49 G N 1.024 109.847 108.800 0.039 0.000 2.345 49 G HA2 -0.025 3.928 3.960 -0.011 0.000 0.285 49 G HA3 -0.025 3.928 3.960 -0.011 0.000 0.285 49 G C -1.754 173.163 174.900 0.029 0.000 1.297 49 G CA -0.748 44.368 45.100 0.027 0.000 0.875 49 G HN 0.454 nan 8.290 nan 0.000 0.506 50 E N 0.533 120.747 120.200 0.023 0.000 2.105 50 E HA 0.467 4.810 4.350 -0.011 0.000 0.285 50 E C 0.219 176.841 176.600 0.036 0.000 1.055 50 E CA -0.069 56.345 56.400 0.023 0.000 0.843 50 E CB 1.161 30.869 29.700 0.014 0.000 1.067 50 E HN 0.748 nan 8.360 nan 0.000 0.398 51 E N 1.032 121.256 120.200 0.040 0.000 2.202 51 E HA 0.636 4.980 4.350 -0.011 0.000 0.272 51 E C -0.208 176.414 176.600 0.038 0.000 0.951 51 E CA -0.767 55.662 56.400 0.048 0.000 0.813 51 E CB 1.986 31.725 29.700 0.064 0.000 1.151 51 E HN 0.322 nan 8.360 nan 0.000 0.398 52 S N 1.157 116.881 115.700 0.040 0.000 2.740 52 S HA 0.459 4.922 4.470 -0.011 0.000 0.300 52 S C 0.880 175.501 174.600 0.034 0.000 1.147 52 S CA 0.106 58.325 58.200 0.032 0.000 0.871 52 S CB 0.644 63.862 63.200 0.030 0.000 1.173 52 S HN 0.721 nan 8.310 nan 0.000 0.510 53 N N 0.562 119.278 118.700 0.027 0.000 2.309 53 N HA -0.071 4.663 4.740 -0.011 0.000 0.182 53 N C 1.005 176.533 175.510 0.030 0.000 1.018 53 N CA 1.902 54.968 53.050 0.025 0.000 0.876 53 N CB -0.760 37.738 38.487 0.019 0.000 0.972 53 N HN 0.646 nan 8.380 nan 0.000 0.434 54 D N -1.107 119.311 120.400 0.029 0.000 2.379 54 D HA 0.165 4.799 4.640 -0.011 0.000 0.218 54 D C -0.056 176.262 176.300 0.031 0.000 1.006 54 D CA 0.599 54.615 54.000 0.027 0.000 0.893 54 D CB 0.368 41.182 40.800 0.023 0.000 1.019 54 D HN 0.358 nan 8.370 nan 0.000 0.503 55 K N 0.803 121.227 120.400 0.039 0.000 2.307 55 K HA 0.512 4.825 4.320 -0.011 0.000 0.263 55 K C -0.726 175.914 176.600 0.067 0.000 0.973 55 K CA -0.350 55.965 56.287 0.047 0.000 0.846 55 K CB 2.071 34.598 32.500 0.046 0.000 1.100 55 K HN -0.088 nan 8.250 nan 0.000 0.438 56 I N 5.627 126.248 120.570 0.085 0.000 2.439 56 I HA 0.269 4.433 4.170 -0.011 0.000 0.285 56 I C -2.321 173.881 176.117 0.141 0.000 1.021 56 I CA -2.557 58.825 61.300 0.137 0.000 1.091 56 I CB 2.075 40.192 38.000 0.196 0.000 1.242 56 I HN 0.316 nan 8.210 nan 0.000 0.439 57 P HA 0.172 nan 4.420 nan 0.000 0.276 57 P C -0.684 176.683 177.300 0.112 0.000 1.235 57 P CA -0.078 63.092 63.100 0.117 0.000 0.772 57 P CB 1.180 32.934 31.700 0.091 0.000 0.871 58 V N 0.138 120.118 119.914 0.110 0.000 3.102 58 V HA 0.965 5.079 4.120 -0.011 0.000 0.312 58 V C -0.811 175.364 176.094 0.135 0.000 1.135 58 V CA -1.555 60.754 62.300 0.014 0.000 1.022 58 V CB 1.789 33.552 31.823 -0.099 0.000 1.056 58 V HN 0.601 nan 8.190 nan 0.000 0.436 59 A N 2.417 125.291 122.820 0.091 0.000 2.340 59 A HA 0.912 5.225 4.320 -0.011 0.000 0.331 59 A C -0.839 176.844 177.584 0.165 0.000 1.140 59 A CA -0.776 51.392 52.037 0.218 0.000 0.801 59 A CB 1.361 20.472 19.000 0.186 0.000 1.234 59 A HN 1.032 nan 8.150 nan 0.000 0.469 60 L N 2.799 124.154 121.223 0.220 0.000 2.353 60 L HA 0.535 4.868 4.340 -0.011 0.000 0.270 60 L C 0.662 177.587 176.870 0.092 0.000 1.003 60 L CA -0.371 54.481 54.840 0.020 0.000 0.862 60 L CB 1.467 43.332 42.059 -0.324 0.000 1.221 60 L HN 0.870 nan 8.230 nan 0.000 0.430 61 G N 3.006 111.745 108.800 -0.103 0.000 2.461 61 G HA2 0.661 4.614 3.960 -0.011 0.000 0.329 61 G HA3 0.661 4.614 3.960 -0.011 0.000 0.329 61 G C -0.437 174.263 174.900 -0.335 0.000 1.170 61 G CA -0.776 43.906 45.100 -0.698 0.000 0.935 61 G HN 0.311 nan 8.290 nan 0.000 0.492 62 L N 0.875 121.833 121.223 -0.441 0.000 2.367 62 L HA 0.270 4.603 4.340 -0.011 0.000 0.275 62 L C 0.979 177.668 176.870 -0.302 0.000 1.129 62 L CA -0.586 54.016 54.840 -0.396 0.000 0.839 62 L CB 0.979 42.809 42.059 -0.381 0.000 1.133 62 L HN 0.467 nan 8.230 nan 0.000 0.453 63 K N 3.039 123.290 120.400 -0.248 0.000 2.436 63 K HA 0.088 4.401 4.320 -0.011 0.000 0.282 63 K C 0.845 177.363 176.600 -0.137 0.000 1.044 63 K CA 1.080 57.276 56.287 -0.151 0.000 1.028 63 K CB 0.373 32.801 32.500 -0.120 0.000 0.919 63 K HN 0.797 nan 8.250 nan 0.000 0.474 64 E N 2.022 122.162 120.200 -0.100 0.000 3.496 64 E HA -0.242 4.102 4.350 -0.011 0.000 0.300 64 E C -0.935 175.609 176.600 -0.092 0.000 0.877 64 E CA 2.091 58.446 56.400 -0.076 0.000 1.050 64 E CB -1.902 27.762 29.700 -0.060 0.000 1.532 64 E HN 0.746 nan 8.360 nan 0.000 0.447 65 K N 0.507 120.825 120.400 -0.137 0.000 2.270 65 K HA 0.452 4.765 4.320 -0.011 0.000 0.255 65 K C 0.130 176.646 176.600 -0.141 0.000 0.936 65 K CA -0.381 55.824 56.287 -0.137 0.000 0.809 65 K CB 1.101 33.493 32.500 -0.179 0.000 1.131 65 K HN 0.383 nan 8.250 nan 0.000 0.427 66 N N 4.628 123.287 118.700 -0.069 0.000 3.193 66 N HA 0.032 4.766 4.740 -0.011 0.000 0.312 66 N C -0.829 174.668 175.510 -0.022 0.000 1.261 66 N CA 0.173 53.222 53.050 -0.003 0.000 1.208 66 N CB -0.216 38.300 38.487 0.049 0.000 1.471 66 N HN 0.397 nan 8.380 nan 0.000 0.548 67 L N 1.307 122.430 121.223 -0.166 0.000 2.385 67 L HA 0.458 4.791 4.340 -0.011 0.000 0.273 67 L C -1.207 175.476 176.870 -0.312 0.000 0.990 67 L CA -0.950 53.815 54.840 -0.126 0.000 0.821 67 L CB 1.416 43.371 42.059 -0.173 0.000 1.279 67 L HN 0.109 nan 8.230 nan 0.000 0.412 68 Y N 2.513 122.822 120.300 0.015 0.000 2.425 68 Y HA 0.426 4.971 4.550 -0.007 0.000 0.344 68 Y C -0.370 175.671 175.900 0.235 0.000 0.969 68 Y CA -0.939 57.211 58.100 0.083 0.000 1.052 68 Y CB 2.007 40.427 38.460 -0.067 0.000 1.215 68 Y HN 0.264 nan 8.280 nan 0.000 0.451 69 L N 3.341 124.777 121.223 0.355 0.000 2.513 69 L HA 0.189 4.523 4.340 -0.011 0.000 0.272 69 L C 0.573 177.775 176.870 0.552 0.000 1.187 69 L CA 0.470 55.532 54.840 0.369 0.000 0.895 69 L CB -0.446 41.736 42.059 0.205 0.000 1.147 69 L HN 0.793 nan 8.230 nan 0.000 0.483 70 S N 2.218 118.134 115.700 0.360 0.000 2.971 70 S HA 0.853 5.316 4.470 -0.011 0.000 0.320 70 S C -0.301 174.360 174.600 0.102 0.000 1.111 70 S CA -0.386 57.887 58.200 0.122 0.000 0.870 70 S CB 1.622 64.664 63.200 -0.263 0.000 1.331 70 S HN 0.815 nan 8.310 nan 0.000 0.635 71 C N 0.369 119.647 119.300 -0.037 0.000 3.213 71 C HA 0.983 5.436 4.460 -0.011 0.000 0.319 71 C C -1.068 173.909 174.990 -0.021 0.000 1.386 71 C CA -0.053 58.981 59.018 0.027 0.000 1.494 71 C CB 0.699 28.510 27.740 0.118 0.000 1.905 71 C HN 1.627 nan 8.230 nan 0.000 0.456 72 V N 0.302 120.198 119.914 -0.031 0.000 2.851 72 V HA 0.487 4.600 4.120 -0.011 0.000 0.307 72 V C -0.515 175.512 176.094 -0.113 0.000 1.129 72 V CA -0.772 61.504 62.300 -0.040 0.000 0.932 72 V CB 1.197 32.988 31.823 -0.054 0.000 1.024 72 V HN 1.127 nan 8.190 nan 0.000 0.426 73 L N 3.324 124.489 121.223 -0.096 0.000 2.737 73 L HA 0.135 4.468 4.340 -0.011 0.000 0.275 73 L C 0.485 177.284 176.870 -0.118 0.000 1.179 73 L CA 0.886 55.624 54.840 -0.169 0.000 0.970 73 L CB -0.012 41.999 42.059 -0.079 0.000 1.268 73 L HN 0.721 nan 8.230 nan 0.000 0.485 74 K N 2.569 122.888 120.400 -0.135 0.000 2.559 74 K HA 0.314 4.627 4.320 -0.011 0.000 0.249 74 K C 0.228 176.778 176.600 -0.084 0.000 0.958 74 K CA 0.369 56.603 56.287 -0.088 0.000 0.901 74 K CB 1.376 33.831 32.500 -0.074 0.000 1.124 74 K HN 0.671 nan 8.250 nan 0.000 0.437 75 D N 1.879 122.240 120.400 -0.065 0.000 2.775 75 D HA -0.166 4.467 4.640 -0.011 0.000 0.235 75 D C -0.065 176.196 176.300 -0.065 0.000 1.120 75 D CA 1.029 54.997 54.000 -0.053 0.000 0.708 75 D CB -2.330 38.444 40.800 -0.042 0.000 1.084 75 D HN 0.702 nan 8.370 nan 0.000 0.434 76 D N -2.077 118.274 120.400 -0.081 0.000 2.981 76 D HA -0.155 4.479 4.640 -0.011 0.000 0.223 76 D C 0.121 176.341 176.300 -0.134 0.000 1.151 76 D CA 1.470 55.418 54.000 -0.086 0.000 0.827 76 D CB -1.408 39.365 40.800 -0.045 0.000 1.101 76 D HN 1.177 nan 8.370 nan 0.000 0.426 77 K N -0.674 119.601 120.400 -0.207 0.000 2.464 77 K HA 0.500 4.813 4.320 -0.011 0.000 0.253 77 K C -3.067 173.189 176.600 -0.572 0.000 0.933 77 K CA -2.240 53.842 56.287 -0.341 0.000 0.801 77 K CB 2.738 35.120 32.500 -0.197 0.000 1.271 77 K HN -0.021 nan 8.250 nan 0.000 0.430 78 P HA 0.036 nan 4.420 nan 0.000 0.264 78 P C -1.029 175.908 177.300 -0.605 0.000 1.193 78 P CA 0.139 62.477 63.100 -1.271 0.000 0.763 78 P CB 0.556 30.975 31.700 -2.134 0.000 0.810 79 T N 3.411 117.761 114.554 -0.340 0.000 2.971 79 T HA 0.347 4.690 4.350 -0.011 0.000 0.304 79 T C -0.750 173.954 174.700 0.007 0.000 1.038 79 T CA -0.504 61.544 62.100 -0.086 0.000 1.007 79 T CB 0.850 69.674 68.868 -0.073 0.000 1.055 79 T HN 0.125 nan 8.240 nan 0.000 0.451 80 L N 4.686 125.973 121.223 0.107 0.000 2.367 80 L HA 0.517 4.850 4.340 -0.011 0.000 0.275 80 L C 0.073 177.019 176.870 0.128 0.000 1.129 80 L CA 0.493 55.426 54.840 0.154 0.000 0.839 80 L CB 0.274 42.441 42.059 0.180 0.000 1.133 80 L HN 0.797 nan 8.230 nan 0.000 0.453 81 Q N 3.912 123.793 119.800 0.134 0.000 2.501 81 Q HA 0.589 4.922 4.340 -0.011 0.000 0.288 81 Q C -1.633 174.477 176.000 0.184 0.000 1.051 81 Q CA -1.039 54.844 55.803 0.134 0.000 0.788 81 Q CB 1.544 30.333 28.738 0.084 0.000 1.469 81 Q HN 0.572 nan 8.270 nan 0.000 0.416 82 L N 1.286 122.643 121.223 0.223 0.000 2.292 82 L HA 0.483 4.816 4.340 -0.011 0.000 0.284 82 L C -0.305 176.787 176.870 0.371 0.000 1.065 82 L CA -0.266 54.734 54.840 0.267 0.000 0.806 82 L CB 1.436 43.620 42.059 0.209 0.000 1.175 82 L HN 0.758 nan 8.230 nan 0.000 0.431 83 E N 1.683 122.088 120.200 0.342 0.000 2.222 83 E HA 0.346 4.690 4.350 -0.011 0.000 0.267 83 E C -1.120 175.667 176.600 0.311 0.000 0.884 83 E CA -0.613 55.984 56.400 0.329 0.000 0.764 83 E CB 1.835 31.733 29.700 0.330 0.000 1.169 83 E HN 0.516 nan 8.360 nan 0.000 0.413 84 S N 1.731 117.607 115.700 0.293 0.000 2.565 84 S HA 0.350 4.813 4.470 -0.011 0.000 0.276 84 S C -0.224 174.433 174.600 0.095 0.000 1.326 84 S CA -0.675 57.636 58.200 0.185 0.000 1.045 84 S CB 0.994 64.314 63.200 0.200 0.000 0.918 84 S HN 0.428 nan 8.310 nan 0.000 0.505 85 V N -0.271 119.650 119.914 0.011 0.000 3.102 85 V HA 0.552 4.665 4.120 -0.011 0.000 0.312 85 V C -0.382 175.725 176.094 0.021 0.000 1.135 85 V CA -1.279 60.946 62.300 -0.125 0.000 1.022 85 V CB 1.768 33.145 31.823 -0.742 0.000 1.056 85 V HN 0.711 nan 8.190 nan 0.000 0.436 86 D N 3.454 123.930 120.400 0.127 0.000 2.434 86 D HA 0.168 4.801 4.640 -0.011 0.000 0.252 86 D C -1.516 174.900 176.300 0.194 0.000 1.185 86 D CA -1.017 53.080 54.000 0.161 0.000 0.886 86 D CB 1.962 42.870 40.800 0.180 0.000 1.148 86 D HN 0.541 nan 8.370 nan 0.000 0.483 87 P HA -0.055 nan 4.420 nan 0.000 0.237 87 P C 0.646 178.014 177.300 0.112 0.000 1.178 87 P CA 0.683 63.855 63.100 0.120 0.000 0.766 87 P CB 0.416 32.159 31.700 0.072 0.000 0.876 88 K N -0.424 120.034 120.400 0.096 0.000 2.323 88 K HA 0.099 4.413 4.320 -0.011 0.000 0.197 88 K C 1.503 178.120 176.600 0.028 0.000 1.043 88 K CA 0.569 56.889 56.287 0.055 0.000 0.997 88 K CB -0.028 32.493 32.500 0.036 0.000 0.807 88 K HN 0.205 nan 8.250 nan 0.000 0.497 89 N N -0.586 118.136 118.700 0.036 0.000 2.299 89 N HA 0.047 4.780 4.740 -0.011 0.000 0.187 89 N C -0.774 174.515 175.510 -0.368 0.000 1.099 89 N CA 0.051 53.007 53.050 -0.156 0.000 0.867 89 N CB 0.501 38.857 38.487 -0.218 0.000 0.974 89 N HN 0.003 nan 8.380 nan 0.000 0.477 90 Y N 0.628 120.897 120.300 -0.052 0.000 2.499 90 Y HA 0.430 4.974 4.550 -0.009 0.000 0.347 90 Y C -2.142 173.760 175.900 0.004 0.000 0.987 90 Y CA -1.975 56.070 58.100 -0.092 0.000 1.044 90 Y CB 1.462 39.812 38.460 -0.183 0.000 1.245 90 Y HN -0.078 nan 8.280 nan 0.000 0.461 91 P HA 0.470 nan 4.420 nan 0.000 0.281 91 P C -1.538 175.720 177.300 -0.071 0.000 1.281 91 P CA -0.977 62.181 63.100 0.096 0.000 0.811 91 P CB 1.284 33.077 31.700 0.154 0.000 1.154 92 K N -1.013 119.306 120.400 -0.134 0.000 2.350 92 K HA 0.368 4.682 4.320 -0.011 0.000 0.241 92 K C 0.739 177.312 176.600 -0.045 0.000 0.994 92 K CA -0.887 55.319 56.287 -0.134 0.000 0.839 92 K CB 1.727 34.089 32.500 -0.230 0.000 1.244 92 K HN -0.066 nan 8.250 nan 0.000 0.443 93 K N 0.645 121.031 120.400 -0.023 0.000 2.025 93 K HA -0.065 4.248 4.320 -0.011 0.000 0.207 93 K C 0.881 177.485 176.600 0.007 0.000 1.049 93 K CA 1.507 57.802 56.287 0.013 0.000 0.933 93 K CB 0.050 32.561 32.500 0.019 0.000 0.714 93 K HN 0.358 nan 8.250 nan 0.000 0.438 94 K N 1.161 121.550 120.400 -0.018 0.000 2.265 94 K HA 0.352 4.665 4.320 -0.011 0.000 0.242 94 K C -0.339 176.254 176.600 -0.013 0.000 1.137 94 K CA -0.290 55.991 56.287 -0.011 0.000 1.082 94 K CB -0.319 32.170 32.500 -0.019 0.000 1.731 94 K HN 0.370 nan 8.250 nan 0.000 0.392 95 M N 2.656 122.267 119.600 0.018 0.000 2.233 95 M HA 0.278 4.752 4.480 -0.011 0.000 0.350 95 M C 0.040 176.424 176.300 0.141 0.000 1.176 95 M CA -0.073 55.273 55.300 0.077 0.000 1.150 95 M CB 0.787 33.435 32.600 0.079 0.000 1.530 95 M HN 0.454 nan 8.290 nan 0.000 0.459 96 E N 2.776 123.135 120.200 0.265 0.000 2.442 96 E HA -0.017 4.326 4.350 -0.011 0.000 0.262 96 E C 0.717 177.378 176.600 0.101 0.000 1.004 96 E CA 0.198 56.712 56.400 0.189 0.000 0.928 96 E CB 0.402 30.256 29.700 0.257 0.000 0.937 96 E HN 0.397 nan 8.360 nan 0.000 0.446 97 K N 2.777 123.157 120.400 -0.034 0.000 2.173 97 K HA -0.242 4.072 4.320 -0.011 0.000 0.207 97 K C 1.709 178.180 176.600 -0.215 0.000 1.046 97 K CA 1.610 57.825 56.287 -0.120 0.000 0.929 97 K CB -0.124 32.277 32.500 -0.164 0.000 0.720 97 K HN 0.543 nan 8.250 nan 0.000 0.453 98 R N -1.027 119.294 120.500 -0.299 0.000 2.237 98 R HA -0.057 4.276 4.340 -0.011 0.000 0.219 98 R C 1.489 177.519 176.300 -0.450 0.000 1.080 98 R CA 1.149 56.996 56.100 -0.421 0.000 0.995 98 R CB -0.385 29.624 30.300 -0.485 0.000 0.875 98 R HN 0.022 nan 8.270 nan 0.000 0.462 99 F N 0.835 120.705 119.950 -0.134 0.000 2.727 99 F HA 0.256 4.775 4.527 -0.013 0.000 0.302 99 F C 0.377 176.103 175.800 -0.123 0.000 1.097 99 F CA -0.419 57.544 58.000 -0.063 0.000 1.330 99 F CB 0.710 39.695 39.000 -0.025 0.000 1.084 99 F HN -0.238 nan 8.300 nan 0.000 0.578 100 V N 1.092 120.920 119.914 -0.142 0.000 2.394 100 V HA 0.267 4.380 4.120 -0.011 0.000 0.282 100 V C -0.469 175.389 176.094 -0.393 0.000 1.031 100 V CA -0.715 61.520 62.300 -0.110 0.000 0.881 100 V CB 1.080 32.875 31.823 -0.046 0.000 0.982 100 V HN -0.110 nan 8.190 nan 0.000 0.451 101 F N 2.251 122.254 119.950 0.087 0.000 2.508 101 F HA 0.471 4.993 4.527 -0.009 0.000 0.325 101 F C 0.540 176.399 175.800 0.099 0.000 1.090 101 F CA -0.743 57.323 58.000 0.110 0.000 0.945 101 F CB 1.460 40.572 39.000 0.187 0.000 1.156 101 F HN 0.408 nan 8.300 nan 0.000 0.463 102 N N 2.053 120.891 118.700 0.230 0.000 2.406 102 N HA 0.145 4.878 4.740 -0.011 0.000 0.251 102 N C -0.796 174.771 175.510 0.095 0.000 1.069 102 N CA -0.682 52.450 53.050 0.137 0.000 0.947 102 N CB 0.863 39.398 38.487 0.080 0.000 1.111 102 N HN 0.444 nan 8.380 nan 0.000 0.497 103 K N 4.005 124.426 120.400 0.034 0.000 2.338 103 K HA 0.222 4.535 4.320 -0.011 0.000 0.290 103 K C -0.860 175.660 176.600 -0.133 0.000 1.069 103 K CA -0.100 56.058 56.287 -0.216 0.000 0.941 103 K CB 0.307 32.737 32.500 -0.116 0.000 1.023 103 K HN 0.515 nan 8.250 nan 0.000 0.477 104 I N 4.567 125.028 120.570 -0.183 0.000 2.362 104 I HA 0.151 4.314 4.170 -0.011 0.000 0.289 104 I C -0.197 175.867 176.117 -0.089 0.000 0.994 104 I CA -0.749 60.510 61.300 -0.068 0.000 1.158 104 I CB 1.733 39.736 38.000 0.006 0.000 1.315 104 I HN 0.557 nan 8.210 nan 0.000 0.451 105 E N 7.209 127.384 120.200 -0.042 0.000 2.229 105 E HA 0.481 4.824 4.350 -0.011 0.000 0.283 105 E C -0.627 175.963 176.600 -0.017 0.000 1.030 105 E CA -0.113 56.272 56.400 -0.025 0.000 0.836 105 E CB 1.622 31.323 29.700 0.003 0.000 1.068 105 E HN 0.467 nan 8.360 nan 0.000 0.401 106 I N 2.389 122.947 120.570 -0.021 0.000 2.649 106 I HA 0.132 4.295 4.170 -0.011 0.000 0.275 106 I C -0.015 176.091 176.117 -0.017 0.000 1.180 106 I CA -0.167 61.121 61.300 -0.020 0.000 1.049 106 I CB 1.020 39.001 38.000 -0.032 0.000 1.234 106 I HN 0.795 nan 8.210 nan 0.000 0.506 107 N N 3.377 122.073 118.700 -0.007 0.000 2.608 107 N HA -0.255 4.479 4.740 -0.011 0.000 0.273 107 N C 0.806 176.316 175.510 0.001 0.000 1.133 107 N CA 1.783 54.831 53.050 -0.003 0.000 0.726 107 N CB -2.142 36.340 38.487 -0.008 0.000 0.890 107 N HN 1.369 nan 8.380 nan 0.000 0.548 108 N N -2.228 116.479 118.700 0.012 0.000 2.929 108 N HA -0.259 4.475 4.740 -0.011 0.000 0.234 108 N C 0.390 175.913 175.510 0.023 0.000 0.908 108 N CA 2.386 55.450 53.050 0.023 0.000 0.993 108 N CB -1.657 36.846 38.487 0.027 0.000 1.075 108 N HN 1.397 nan 8.380 nan 0.000 0.603 109 K N -0.462 119.941 120.400 0.006 0.000 2.156 109 K HA 0.830 5.143 4.320 -0.011 0.000 0.250 109 K C -0.218 176.377 176.600 -0.009 0.000 0.955 109 K CA -0.602 55.688 56.287 0.004 0.000 0.855 109 K CB 1.752 34.241 32.500 -0.019 0.000 1.101 109 K HN 0.398 nan 8.250 nan 0.000 0.434 110 L N 1.702 122.928 121.223 0.006 0.000 2.331 110 L HA 0.450 4.783 4.340 -0.011 0.000 0.275 110 L C -0.195 176.639 176.870 -0.061 0.000 1.022 110 L CA -0.753 54.026 54.840 -0.102 0.000 0.812 110 L CB 1.524 43.465 42.059 -0.196 0.000 1.257 110 L HN 0.555 nan 8.230 nan 0.000 0.435 111 E N 1.815 121.905 120.200 -0.185 0.000 2.238 111 E HA 0.479 4.823 4.350 -0.011 0.000 0.267 111 E C -1.626 174.822 176.600 -0.255 0.000 0.887 111 E CA -0.607 55.776 56.400 -0.029 0.000 0.769 111 E CB 2.542 32.269 29.700 0.045 0.000 1.187 111 E HN 0.275 nan 8.360 nan 0.000 0.416 112 F N 1.614 121.703 119.950 0.231 0.000 2.359 112 F HA 0.201 4.724 4.527 -0.008 0.000 0.369 112 F C 0.473 176.446 175.800 0.287 0.000 1.084 112 F CA -0.586 57.499 58.000 0.140 0.000 1.096 112 F CB 1.164 40.046 39.000 -0.196 0.000 1.335 112 F HN 0.340 nan 8.300 nan 0.000 0.457 113 E N 1.855 122.246 120.200 0.319 0.000 2.283 113 E HA 0.207 4.550 4.350 -0.011 0.000 0.278 113 E C -0.147 176.557 176.600 0.173 0.000 1.027 113 E CA -0.396 55.999 56.400 -0.009 0.000 0.843 113 E CB 1.250 30.868 29.700 -0.136 0.000 1.062 113 E HN 0.454 nan 8.360 nan 0.000 0.401 114 S N 2.929 118.693 115.700 0.106 0.000 2.525 114 S HA 0.115 4.579 4.470 -0.011 0.000 0.285 114 S C 0.934 175.466 174.600 -0.113 0.000 1.283 114 S CA 0.304 58.470 58.200 -0.056 0.000 1.072 114 S CB 0.927 64.179 63.200 0.087 0.000 0.867 114 S HN 0.609 nan 8.310 nan 0.000 0.492 115 A N 4.121 126.815 122.820 -0.211 0.000 2.014 115 A HA 0.060 4.373 4.320 -0.011 0.000 0.218 115 A C 2.369 179.819 177.584 -0.224 0.000 1.163 115 A CA 1.648 53.589 52.037 -0.160 0.000 0.652 115 A CB -1.275 17.635 19.000 -0.151 0.000 0.808 115 A HN 1.089 nan 8.150 nan 0.000 0.449 116 Q N -1.256 118.337 119.800 -0.344 0.000 2.137 116 Q HA 0.242 4.575 4.340 -0.011 0.000 0.198 116 Q C 0.413 175.879 176.000 -0.890 0.000 0.960 116 Q CA 1.009 56.438 55.803 -0.623 0.000 0.847 116 Q CB -0.564 nan 28.738 nan 0.000 0.915 116 Q HN 0.689 nan 8.270 nan 0.000 0.448 117 F N 0.783 120.657 119.950 -0.126 0.000 2.443 117 F HA 0.420 4.941 4.527 -0.011 0.000 0.369 117 F C -2.469 173.370 175.800 0.065 0.000 1.090 117 F CA -3.240 54.714 58.000 -0.076 0.000 1.129 117 F CB 1.885 40.727 39.000 -0.264 0.000 1.367 117 F HN -0.047 nan 8.300 nan 0.000 0.465 118 P HA -0.041 nan 4.420 nan 0.000 0.261 118 P C -0.089 177.329 177.300 0.198 0.000 1.173 118 P CA 0.861 64.029 63.100 0.114 0.000 0.760 118 P CB 0.223 31.976 31.700 0.088 0.000 0.783 119 N N -1.317 117.388 118.700 0.008 0.000 2.878 119 N HA -0.198 4.535 4.740 -0.011 0.000 0.247 119 N C -1.046 174.365 175.510 -0.165 0.000 1.021 119 N CA 0.533 53.548 53.050 -0.058 0.000 0.873 119 N CB -1.561 36.981 38.487 0.092 0.000 1.128 119 N HN 0.448 nan 8.380 nan 0.000 0.571 120 W N 0.750 121.920 121.300 -0.217 0.000 2.390 120 W HA 0.580 5.232 4.660 -0.013 0.000 0.312 120 W C -0.087 176.255 176.519 -0.294 0.000 1.123 120 W CA -0.214 57.069 57.345 -0.105 0.000 1.202 120 W CB 0.395 29.874 29.460 0.031 0.000 1.251 120 W HN -0.053 nan 8.180 nan 0.000 0.511 121 Y N 2.833 123.298 120.300 0.275 0.000 2.446 121 Y HA 0.454 4.996 4.550 -0.013 0.000 0.345 121 Y C 0.556 176.562 175.900 0.177 0.000 0.984 121 Y CA -1.447 56.785 58.100 0.220 0.000 1.058 121 Y CB 1.083 39.611 38.460 0.112 0.000 1.220 121 Y HN 0.086 nan 8.280 nan 0.000 0.455 122 I N 2.956 123.708 120.570 0.303 0.000 2.742 122 I HA 0.003 4.166 4.170 -0.011 0.000 0.287 122 I C -0.148 176.049 176.117 0.134 0.000 1.186 122 I CA 0.962 62.313 61.300 0.086 0.000 1.417 122 I CB -0.061 37.826 38.000 -0.189 0.000 1.377 122 I HN 0.521 nan 8.210 nan 0.000 0.556 123 S N 3.824 119.422 115.700 -0.170 0.000 2.548 123 S HA 0.671 5.134 4.470 -0.011 0.000 0.286 123 S C -0.073 174.267 174.600 -0.433 0.000 1.098 123 S CA -0.872 57.108 58.200 -0.367 0.000 0.930 123 S CB 2.183 64.928 63.200 -0.758 0.000 1.070 123 S HN 0.752 nan 8.310 nan 0.000 0.480 124 T N -1.434 113.034 114.554 -0.144 0.000 2.927 124 T HA 0.759 5.102 4.350 -0.011 0.000 0.286 124 T C -0.050 174.771 174.700 0.202 0.000 1.040 124 T CA -0.795 61.338 62.100 0.055 0.000 1.010 124 T CB 1.596 70.509 68.868 0.075 0.000 1.177 124 T HN 0.451 nan 8.240 nan 0.000 0.546 125 S N -0.602 115.270 115.700 0.287 0.000 2.617 125 S HA 0.292 4.755 4.470 -0.011 0.000 0.283 125 S C 1.332 175.998 174.600 0.109 0.000 1.189 125 S CA -0.409 57.932 58.200 0.235 0.000 1.036 125 S CB 1.573 64.894 63.200 0.201 0.000 1.014 125 S HN 0.692 nan 8.310 nan 0.000 0.522 126 Q N 1.651 121.503 119.800 0.086 0.000 2.224 126 Q HA 0.210 4.543 4.340 -0.011 0.000 0.203 126 Q C 0.873 176.918 176.000 0.075 0.000 0.970 126 Q CA 1.196 57.037 55.803 0.063 0.000 0.865 126 Q CB -0.600 28.168 28.738 0.050 0.000 0.922 126 Q HN 0.848 nan 8.270 nan 0.000 0.445 127 A N 0.736 123.598 122.820 0.071 0.000 2.286 127 A HA 0.481 4.794 4.320 -0.011 0.000 0.286 127 A C -0.029 177.600 177.584 0.075 0.000 1.097 127 A CA -0.644 51.434 52.037 0.070 0.000 0.821 127 A CB 0.427 19.457 19.000 0.049 0.000 1.076 127 A HN 0.377 nan 8.150 nan 0.000 0.490 128 E N 0.653 120.903 120.200 0.084 0.000 2.413 128 E HA 0.288 4.631 4.350 -0.011 0.000 0.263 128 E C 1.091 177.725 176.600 0.057 0.000 1.015 128 E CA 1.391 57.840 56.400 0.081 0.000 0.916 128 E CB -0.032 29.720 29.700 0.087 0.000 0.947 128 E HN 1.376 nan 8.360 nan 0.000 0.440 129 N N 1.538 120.267 118.700 0.048 0.000 2.776 129 N HA -0.186 4.547 4.740 -0.011 0.000 0.250 129 N C 0.057 175.595 175.510 0.047 0.000 1.112 129 N CA 1.456 54.531 53.050 0.043 0.000 0.733 129 N CB -1.630 36.879 38.487 0.037 0.000 1.097 129 N HN 0.227 nan 8.380 nan 0.000 0.558 130 M N -0.921 118.716 119.600 0.061 0.000 2.478 130 M HA 0.556 5.029 4.480 -0.011 0.000 0.327 130 M C -2.384 173.981 176.300 0.109 0.000 1.187 130 M CA -2.467 52.876 55.300 0.072 0.000 1.022 130 M CB 0.799 33.443 32.600 0.073 0.000 1.629 130 M HN 0.063 nan 8.290 nan 0.000 0.461 131 P HA 0.158 nan 4.420 nan 0.000 0.272 131 P C -0.523 176.942 177.300 0.276 0.000 1.223 131 P CA -0.442 62.751 63.100 0.155 0.000 0.784 131 P CB 0.343 32.121 31.700 0.130 0.000 0.923 132 V N 3.543 123.591 119.914 0.223 0.000 2.637 132 V HA 0.272 4.385 4.120 -0.011 0.000 0.296 132 V C 0.304 176.571 176.094 0.288 0.000 1.046 132 V CA 0.626 63.054 62.300 0.214 0.000 1.066 132 V CB -0.919 30.960 31.823 0.092 0.000 0.968 132 V HN 0.505 nan 8.190 nan 0.000 0.483 133 F N 3.420 123.436 119.950 0.111 0.000 2.726 133 F HA 0.805 5.323 4.527 -0.015 0.000 0.324 133 F C -1.214 174.693 175.800 0.180 0.000 1.140 133 F CA -1.885 56.191 58.000 0.127 0.000 0.964 133 F CB 1.338 40.409 39.000 0.117 0.000 1.399 133 F HN 0.240 nan 8.300 nan 0.000 0.491 134 L N 1.847 123.268 121.223 0.329 0.000 2.257 134 L HA 0.765 5.098 4.340 -0.011 0.000 0.290 134 L C 0.005 177.222 176.870 0.579 0.000 1.044 134 L CA -0.138 54.913 54.840 0.352 0.000 0.810 134 L CB 0.684 42.957 42.059 0.356 0.000 1.193 134 L HN 0.938 nan 8.230 nan 0.000 0.425 135 G N 2.085 111.086 108.800 0.336 0.000 2.448 135 G HA2 0.498 4.451 3.960 -0.011 0.000 0.324 135 G HA3 0.498 4.451 3.960 -0.011 0.000 0.324 135 G C 0.383 175.172 174.900 -0.185 0.000 1.203 135 G CA -0.176 45.069 45.100 0.241 0.000 0.954 135 G HN 0.739 nan 8.290 nan 0.000 0.480 136 G N -0.706 107.594 108.800 -0.833 0.000 3.126 136 G HA2 0.478 4.431 3.960 -0.011 0.000 0.224 136 G HA3 0.478 4.431 3.960 -0.011 0.000 0.224 136 G C 0.662 175.246 174.900 -0.527 0.000 1.142 136 G CA 0.947 45.203 45.100 -1.406 0.000 0.759 136 G HN 1.057 nan 8.290 nan 0.000 0.550 137 T N 0.653 115.053 114.554 -0.257 0.000 2.786 137 T HA 0.653 4.997 4.350 -0.011 0.000 0.283 137 T C -0.244 174.405 174.700 -0.084 0.000 0.992 137 T CA -0.612 61.412 62.100 -0.127 0.000 0.954 137 T CB 1.003 69.817 68.868 -0.090 0.000 0.934 137 T HN 0.045 nan 8.240 nan 0.000 0.440 138 K N 1.450 121.786 120.400 -0.106 0.000 2.143 138 K HA 0.716 5.029 4.320 -0.011 0.000 0.272 138 K C 0.203 176.742 176.600 -0.102 0.000 1.001 138 K CA -0.291 55.902 56.287 -0.156 0.000 0.915 138 K CB 1.547 33.890 32.500 -0.261 0.000 1.047 138 K HN 1.038 nan 8.250 nan 0.000 0.458 139 G N 1.084 109.829 108.800 -0.090 0.000 3.084 139 G HA2 0.237 4.190 3.960 -0.011 0.000 0.543 139 G HA3 0.237 4.190 3.960 -0.011 0.000 0.543 139 G C 0.094 174.968 174.900 -0.044 0.000 1.239 139 G CA -0.716 44.347 45.100 -0.062 0.000 1.190 139 G HN 0.852 nan 8.290 nan 0.000 0.549 140 G N 0.393 109.168 108.800 -0.042 0.000 2.203 140 G HA2 0.182 4.135 3.960 -0.011 0.000 0.227 140 G HA3 0.182 4.135 3.960 -0.011 0.000 0.227 140 G C 0.349 175.240 174.900 -0.016 0.000 0.477 140 G CA 1.968 47.051 45.100 -0.029 0.000 1.025 140 G HN 1.702 nan 8.290 nan 0.000 0.388 141 Q N 0.453 120.248 119.800 -0.009 0.000 5.148 141 Q HA -0.039 4.294 4.340 -0.011 0.000 0.302 141 Q C -0.783 175.238 176.000 0.035 0.000 0.692 141 Q CA -0.170 55.642 55.803 0.014 0.000 0.712 141 Q CB -0.251 28.497 28.738 0.017 0.000 0.629 141 Q HN 0.469 nan 8.270 nan 0.000 0.580 142 D N 1.731 122.168 120.400 0.062 0.000 2.304 142 D HA 0.358 4.991 4.640 -0.011 0.000 0.247 142 D C -0.361 175.934 176.300 -0.007 0.000 1.089 142 D CA 0.139 54.197 54.000 0.096 0.000 0.910 142 D CB 0.797 41.744 40.800 0.244 0.000 1.199 142 D HN 0.273 nan 8.370 nan 0.000 0.426 143 I N 0.947 121.490 120.570 -0.046 0.000 2.371 143 I HA 0.054 4.218 4.170 -0.011 0.000 0.290 143 I C 1.439 177.434 176.117 -0.203 0.000 1.028 143 I CA -0.044 61.162 61.300 -0.156 0.000 1.345 143 I CB 1.023 38.904 38.000 -0.198 0.000 1.407 143 I HN 0.400 nan 8.210 nan 0.000 0.501 144 T N -0.698 113.726 114.554 -0.217 0.000 3.040 144 T HA 0.207 4.550 4.350 -0.011 0.000 0.266 144 T C -0.151 174.475 174.700 -0.122 0.000 1.005 144 T CA -0.500 61.532 62.100 -0.113 0.000 0.906 144 T CB -0.368 68.395 68.868 -0.176 0.000 1.082 144 T HN 0.606 nan 8.240 nan 0.000 0.531 145 D N 0.605 120.767 120.400 -0.396 0.000 2.350 145 D HA 0.623 5.256 4.640 -0.011 0.000 0.245 145 D C -1.046 174.847 176.300 -0.679 0.000 1.036 145 D CA -0.889 52.914 54.000 -0.327 0.000 0.848 145 D CB 0.901 41.616 40.800 -0.143 0.000 1.307 145 D HN 0.169 nan 8.370 nan 0.000 0.469 146 F N -0.398 119.558 119.950 0.009 0.000 2.588 146 F HA 0.598 5.117 4.527 -0.015 0.000 0.314 146 F C 0.699 176.511 175.800 0.021 0.000 1.069 146 F CA -0.852 57.167 58.000 0.032 0.000 0.931 146 F CB 2.474 41.544 39.000 0.118 0.000 1.260 146 F HN 0.426 nan 8.300 nan 0.000 0.465 147 T N -0.412 114.252 114.554 0.184 0.000 2.948 147 T HA 0.736 5.079 4.350 -0.011 0.000 0.285 147 T C -0.690 174.088 174.700 0.130 0.000 1.019 147 T CA -0.799 61.380 62.100 0.132 0.000 1.013 147 T CB 1.866 70.782 68.868 0.082 0.000 1.117 147 T HN 0.703 nan 8.240 nan 0.000 0.533 148 M N 1.398 121.037 119.600 0.065 0.000 2.395 148 M HA 0.578 5.051 4.480 -0.011 0.000 0.307 148 M C -1.848 174.411 176.300 -0.067 0.000 1.091 148 M CA -0.457 54.821 55.300 -0.036 0.000 0.919 148 M CB 2.043 34.579 32.600 -0.105 0.000 1.662 148 M HN 0.643 nan 8.290 nan 0.000 0.440 149 Q N 3.336 123.082 119.800 -0.091 0.000 2.333 149 Q HA 0.554 4.887 4.340 -0.011 0.000 0.267 149 Q C -1.639 174.313 176.000 -0.080 0.000 1.012 149 Q CA -0.213 55.590 55.803 -0.001 0.000 0.824 149 Q CB 1.692 30.461 28.738 0.053 0.000 1.290 149 Q HN 0.629 nan 8.270 nan 0.000 0.449 150 F N 1.354 121.343 119.950 0.067 0.000 2.429 150 F HA 0.473 4.995 4.527 -0.010 0.000 0.348 150 F C 0.660 176.491 175.800 0.052 0.000 1.109 150 F CA -0.631 57.407 58.000 0.065 0.000 1.232 150 F CB 0.541 39.579 39.000 0.063 0.000 1.157 150 F HN 0.311 nan 8.300 nan 0.000 0.564 151 V N -1.054 118.984 119.914 0.206 0.000 3.130 151 V HA 0.688 4.801 4.120 -0.011 0.000 0.310 151 V C -0.385 175.782 176.094 0.121 0.000 1.158 151 V CA -1.033 61.343 62.300 0.128 0.000 1.029 151 V CB 1.530 33.396 31.823 0.071 0.000 1.057 151 V HN 0.697 nan 8.190 nan 0.000 0.436 152 S N 1.324 117.074 115.700 0.083 0.000 2.565 152 S HA 0.854 5.317 4.470 -0.011 0.000 0.274 152 S C -0.008 174.627 174.600 0.060 0.000 1.309 152 S CA 0.706 58.949 58.200 0.071 0.000 1.043 152 S CB -0.153 63.079 63.200 0.054 0.000 0.939 152 S HN 2.384 nan 8.310 nan 0.000 0.504 153 S N 0.000 115.738 115.700 0.063 0.000 2.498 153 S HA 0.000 4.463 4.470 -0.011 0.000 0.327 153 S CA 0.000 nan 58.200 nan 0.000 1.107 153 S CB 0.000 nan 63.200 nan 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517