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 8i1b_1_A DATA FIRST_RESID 5 DATA SEQUENCE QLHYRLRDEQ QKSLVLSDPY ELKALHLNGQ NINQQVIFSM SFVQGEPSND DATA SEQUENCE KIPVALGLKG KNLYLSCVMK DGTPTLQLES VDPKQYPKKK MEKRFVFNKI DATA SEQUENCE EVKSKVEFES AEFPNWYIST SQAEHKPVFL GNNSGXQDII DFTMESV 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.814 176.000 -0.310 0.000 1.003 5 Q CA 0.000 55.749 55.803 -0.090 0.000 1.022 5 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 6 L N 2.377 123.437 121.223 -0.271 0.000 2.325 6 L HA 0.562 4.891 4.340 -0.017 0.000 0.279 6 L C -0.311 176.183 176.870 -0.626 0.000 1.054 6 L CA -0.728 53.887 54.840 -0.374 0.000 0.804 6 L CB 0.883 42.909 42.059 -0.054 0.000 1.200 6 L HN 0.578 nan 8.230 nan 0.000 0.436 7 H N 1.829 120.690 119.070 -0.348 0.000 2.457 7 H HA 0.630 5.176 4.556 -0.016 0.000 0.335 7 H C -1.347 173.713 175.328 -0.445 0.000 1.115 7 H CA -0.275 55.636 56.048 -0.229 0.000 1.219 7 H CB 1.375 31.061 29.762 -0.126 0.000 1.471 7 H HN 0.335 nan 8.280 nan 0.000 0.491 8 Y N -0.112 120.313 120.300 0.209 0.000 2.638 8 Y HA 0.431 4.970 4.550 -0.020 0.000 0.335 8 Y C -0.382 175.654 175.900 0.226 0.000 1.155 8 Y CA -1.265 56.938 58.100 0.172 0.000 1.046 8 Y CB 1.575 40.111 38.460 0.127 0.000 1.303 8 Y HN 0.395 nan 8.280 nan 0.000 0.460 9 R N 1.456 122.184 120.500 0.378 0.000 2.664 9 R HA 0.771 5.100 4.340 -0.017 0.000 0.286 9 R C -1.512 174.951 176.300 0.273 0.000 0.967 9 R CA -0.959 55.322 56.100 0.302 0.000 0.933 9 R CB 2.014 32.425 30.300 0.186 0.000 1.146 9 R HN 0.527 nan 8.270 nan 0.000 0.468 10 L N 2.212 123.599 121.223 0.273 0.000 2.342 10 L HA 0.625 4.955 4.340 -0.017 0.000 0.271 10 L C -0.048 176.961 176.870 0.232 0.000 1.008 10 L CA -0.887 54.051 54.840 0.165 0.000 0.818 10 L CB 1.896 43.904 42.059 -0.085 0.000 1.296 10 L HN 0.439 nan 8.230 nan 0.000 0.427 11 R N 0.745 121.414 120.500 0.282 0.000 2.673 11 R HA 0.306 4.636 4.340 -0.017 0.000 0.281 11 R C -1.454 175.018 176.300 0.286 0.000 0.991 11 R CA -0.937 55.308 56.100 0.242 0.000 0.896 11 R CB 2.558 32.938 30.300 0.134 0.000 1.201 11 R HN 0.694 nan 8.270 nan 0.000 0.457 12 D N 0.620 121.082 120.400 0.103 0.000 2.383 12 D HA -0.057 4.573 4.640 -0.017 0.000 0.248 12 D C 0.940 177.122 176.300 -0.196 0.000 1.170 12 D CA -0.406 53.423 54.000 -0.285 0.000 0.977 12 D CB 0.678 41.202 40.800 -0.461 0.000 1.120 12 D HN 0.655 nan 8.370 nan 0.000 0.481 13 E N -0.509 119.525 120.200 -0.277 0.000 2.160 13 E HA -0.279 4.061 4.350 -0.017 0.000 0.195 13 E C 0.983 177.535 176.600 -0.081 0.000 0.991 13 E CA 0.922 57.231 56.400 -0.152 0.000 0.810 13 E CB -0.302 29.304 29.700 -0.158 0.000 0.742 13 E HN 0.389 nan 8.360 nan 0.000 0.466 14 Q N 0.215 119.968 119.800 -0.079 0.000 2.322 14 Q HA 0.019 4.349 4.340 -0.017 0.000 0.203 14 Q C -0.017 176.016 176.000 0.055 0.000 0.923 14 Q CA 0.243 56.047 55.803 0.002 0.000 0.949 14 Q CB 0.522 29.272 28.738 0.020 0.000 1.039 14 Q HN 0.370 nan 8.270 nan 0.000 0.496 15 Q N -0.615 119.192 119.800 0.013 0.000 2.503 15 Q HA -0.170 4.159 4.340 -0.017 0.000 0.267 15 Q C -0.612 175.380 176.000 -0.014 0.000 1.030 15 Q CA 0.921 56.752 55.803 0.046 0.000 1.041 15 Q CB -1.757 27.045 28.738 0.106 0.000 1.406 15 Q HN 0.440 nan 8.270 nan 0.000 0.524 16 K N 0.636 120.942 120.400 -0.157 0.000 2.185 16 K HA 0.499 4.809 4.320 -0.017 0.000 0.271 16 K C 0.253 176.821 176.600 -0.053 0.000 1.013 16 K CA -0.152 55.968 56.287 -0.278 0.000 0.943 16 K CB 1.017 33.304 32.500 -0.355 0.000 0.998 16 K HN -0.044 nan 8.250 nan 0.000 0.468 17 S N 1.579 117.262 115.700 -0.029 0.000 2.638 17 S HA 0.421 4.880 4.470 -0.017 0.000 0.298 17 S C -0.658 173.978 174.600 0.059 0.000 1.111 17 S CA -0.841 57.388 58.200 0.049 0.000 1.027 17 S CB 0.834 64.061 63.200 0.045 0.000 1.064 17 S HN 0.240 nan 8.310 nan 0.000 0.525 18 L N 2.546 123.832 121.223 0.105 0.000 2.289 18 L HA 0.637 4.966 4.340 -0.017 0.000 0.285 18 L C -0.172 176.719 176.870 0.036 0.000 1.049 18 L CA -0.191 54.712 54.840 0.106 0.000 0.804 18 L CB 1.245 43.430 42.059 0.209 0.000 1.195 18 L HN 0.542 nan 8.230 nan 0.000 0.428 19 V N 1.531 121.457 119.914 0.021 0.000 3.040 19 V HA 0.669 4.778 4.120 -0.017 0.000 0.312 19 V C -1.028 175.056 176.094 -0.018 0.000 1.115 19 V CA -1.111 61.181 62.300 -0.013 0.000 0.998 19 V CB 2.131 33.958 31.823 0.006 0.000 1.042 19 V HN 0.522 nan 8.190 nan 0.000 0.433 20 L N 3.568 124.762 121.223 -0.048 0.000 2.276 20 L HA 0.796 5.125 4.340 -0.017 0.000 0.286 20 L C 0.319 177.173 176.870 -0.026 0.000 1.061 20 L CA 0.490 55.301 54.840 -0.048 0.000 0.807 20 L CB 1.363 43.364 42.059 -0.096 0.000 1.177 20 L HN 1.083 nan 8.230 nan 0.000 0.429 21 S N 1.715 117.412 115.700 -0.005 0.000 2.502 21 S HA 0.384 4.844 4.470 -0.017 0.000 0.304 21 S C 0.555 175.147 174.600 -0.013 0.000 1.097 21 S CA -0.773 57.428 58.200 0.002 0.000 1.045 21 S CB 1.399 64.620 63.200 0.034 0.000 1.019 21 S HN 0.705 nan 8.310 nan 0.000 0.481 22 D N 2.827 123.207 120.400 -0.032 0.000 5.591 22 D HA -0.186 4.444 4.640 -0.017 0.000 0.357 22 D C -1.052 175.213 176.300 -0.057 0.000 1.674 22 D CA 2.511 56.480 54.000 -0.052 0.000 1.017 22 D CB -1.135 39.647 40.800 -0.029 0.000 0.725 22 D HN 0.665 nan 8.370 nan 0.000 0.843 23 P HA -0.023 nan 4.420 nan 0.000 0.269 23 P C -0.607 176.827 177.300 0.223 0.000 1.601 23 P CA 0.059 63.224 63.100 0.107 0.000 0.831 23 P CB -0.760 30.999 31.700 0.098 0.000 1.688 24 Y N -1.759 118.551 120.300 0.016 0.000 3.234 24 Y HA -0.231 4.318 4.550 -0.001 0.000 0.207 24 Y C 0.420 176.339 175.900 0.033 0.000 1.316 24 Y CA 0.890 59.002 58.100 0.021 0.000 1.309 24 Y CB -2.126 36.350 38.460 0.026 0.000 1.408 24 Y HN 0.322 nan 8.280 nan 0.000 0.544 25 E N 0.302 120.584 120.200 0.135 0.000 2.293 25 E HA 0.711 5.051 4.350 -0.017 0.000 0.270 25 E C -1.110 175.540 176.600 0.084 0.000 0.879 25 E CA -0.905 55.566 56.400 0.118 0.000 0.756 25 E CB 1.133 30.895 29.700 0.104 0.000 1.208 25 E HN 0.254 nan 8.360 nan 0.000 0.428 26 L N 3.769 125.053 121.223 0.101 0.000 2.309 26 L HA 0.562 4.891 4.340 -0.017 0.000 0.282 26 L C -0.125 176.812 176.870 0.112 0.000 1.036 26 L CA -0.667 54.228 54.840 0.092 0.000 0.806 26 L CB 1.196 43.322 42.059 0.111 0.000 1.220 26 L HN 0.382 nan 8.230 nan 0.000 0.429 27 K N 2.083 122.540 120.400 0.095 0.000 2.443 27 K HA 0.856 5.165 4.320 -0.017 0.000 0.251 27 K C -1.247 175.399 176.600 0.077 0.000 0.972 27 K CA -0.919 55.426 56.287 0.098 0.000 0.833 27 K CB 2.603 35.159 32.500 0.093 0.000 1.317 27 K HN 0.575 nan 8.250 nan 0.000 0.441 28 A N 2.689 125.543 122.820 0.057 0.000 2.318 28 A HA 0.741 5.051 4.320 -0.017 0.000 0.317 28 A C -0.557 176.967 177.584 -0.099 0.000 1.159 28 A CA -0.806 51.239 52.037 0.015 0.000 0.799 28 A CB 0.607 19.639 19.000 0.053 0.000 1.194 28 A HN 0.717 nan 8.150 nan 0.000 0.479 29 L N -0.282 120.860 121.223 -0.136 0.000 2.403 29 L HA 0.655 4.985 4.340 -0.017 0.000 0.253 29 L C -1.153 175.597 176.870 -0.199 0.000 1.045 29 L CA -0.988 53.712 54.840 -0.233 0.000 0.845 29 L CB 1.435 43.327 42.059 -0.278 0.000 1.447 29 L HN 0.731 nan 8.230 nan 0.000 0.411 30 H N 1.541 120.562 119.070 -0.083 0.000 2.800 30 H HA 0.614 5.160 4.556 -0.018 0.000 0.291 30 H C -0.627 174.695 175.328 -0.010 0.000 1.076 30 H CA 0.229 56.258 56.048 -0.031 0.000 1.452 30 H CB 0.928 30.677 29.762 -0.023 0.000 1.461 30 H HN 0.329 nan 8.280 nan 0.000 0.488 31 L N 3.148 124.440 121.223 0.115 0.000 2.354 31 L HA 0.354 4.683 4.340 -0.017 0.000 0.269 31 L C 0.131 177.049 176.870 0.079 0.000 1.005 31 L CA -1.250 53.638 54.840 0.078 0.000 0.819 31 L CB 1.678 43.767 42.059 0.050 0.000 1.311 31 L HN 0.698 nan 8.230 nan 0.000 0.423 32 N N 0.504 119.239 118.700 0.059 0.000 2.530 32 N HA 0.220 4.949 4.740 -0.017 0.000 0.283 32 N C 0.895 176.429 175.510 0.040 0.000 1.238 32 N CA -0.173 52.905 53.050 0.048 0.000 0.971 32 N CB 0.752 39.261 38.487 0.037 0.000 1.195 32 N HN 0.586 nan 8.380 nan 0.000 0.583 33 G N -0.743 108.077 108.800 0.034 0.000 2.462 33 G HA2 -0.277 3.672 3.960 -0.017 0.000 0.220 33 G HA3 -0.277 3.672 3.960 -0.017 0.000 0.220 33 G C 1.132 176.047 174.900 0.025 0.000 1.121 33 G CA 0.821 45.939 45.100 0.030 0.000 0.758 33 G HN 0.697 nan 8.290 nan 0.000 0.559 34 Q N -0.323 119.491 119.800 0.023 0.000 2.137 34 Q HA 0.041 4.370 4.340 -0.017 0.000 0.198 34 Q C 1.254 177.265 176.000 0.019 0.000 0.960 34 Q CA 0.663 56.477 55.803 0.019 0.000 0.847 34 Q CB 0.058 28.807 28.738 0.018 0.000 0.915 34 Q HN 0.480 nan 8.270 nan 0.000 0.448 35 N N 0.248 118.963 118.700 0.025 0.000 2.597 35 N HA 0.081 4.810 4.740 -0.017 0.000 0.269 35 N C 0.009 175.534 175.510 0.023 0.000 1.204 35 N CA -0.282 52.782 53.050 0.024 0.000 0.947 35 N CB 0.406 38.911 38.487 0.030 0.000 1.258 35 N HN 0.081 nan 8.380 nan 0.000 0.508 36 I N 1.032 121.615 120.570 0.021 0.000 3.226 36 I HA -0.079 4.080 4.170 -0.017 0.000 0.277 36 I C 1.476 177.599 176.117 0.011 0.000 1.243 36 I CA 0.525 61.838 61.300 0.022 0.000 1.459 36 I CB -0.345 37.672 38.000 0.028 0.000 1.093 36 I HN 0.326 nan 8.210 nan 0.000 0.453 37 N N 0.538 119.241 118.700 0.005 0.000 2.104 37 N HA -0.260 4.469 4.740 -0.017 0.000 0.190 37 N C 1.483 176.984 175.510 -0.016 0.000 1.024 37 N CA 1.235 54.281 53.050 -0.007 0.000 0.853 37 N CB -0.605 37.878 38.487 -0.006 0.000 1.008 37 N HN 0.442 nan 8.380 nan 0.000 0.424 38 Q N 0.291 120.085 119.800 -0.010 0.000 2.297 38 Q HA -0.019 4.310 4.340 -0.017 0.000 0.204 38 Q C 0.239 176.222 176.000 -0.029 0.000 0.962 38 Q CA 0.511 56.303 55.803 -0.017 0.000 0.879 38 Q CB -0.154 28.583 28.738 -0.002 0.000 0.947 38 Q HN 0.566 nan 8.270 nan 0.000 0.462 39 Q N 1.343 121.130 119.800 -0.020 0.000 2.349 39 Q HA 0.078 4.407 4.340 -0.017 0.000 0.287 39 Q C -0.446 175.502 176.000 -0.086 0.000 1.044 39 Q CA -0.034 55.753 55.803 -0.027 0.000 0.918 39 Q CB 1.013 29.756 28.738 0.009 0.000 1.242 39 Q HN 0.048 nan 8.270 nan 0.000 0.405 40 V N 4.333 124.153 119.914 -0.158 0.000 2.572 40 V HA 0.101 4.211 4.120 -0.017 0.000 0.291 40 V C 0.368 176.241 176.094 -0.368 0.000 1.039 40 V CA 0.197 62.292 62.300 -0.342 0.000 1.055 40 V CB 0.382 31.846 31.823 -0.598 0.000 0.969 40 V HN 0.538 nan 8.190 nan 0.000 0.482 41 I N 5.221 125.605 120.570 -0.310 0.000 2.336 41 I HA 0.438 4.598 4.170 -0.017 0.000 0.292 41 I C -0.499 175.490 176.117 -0.213 0.000 0.991 41 I CA -0.038 61.175 61.300 -0.146 0.000 1.227 41 I CB 1.036 38.997 38.000 -0.065 0.000 1.366 41 I HN 0.402 nan 8.210 nan 0.000 0.466 42 F N 3.008 122.987 119.950 0.049 0.000 2.458 42 F HA 0.437 4.961 4.527 -0.006 0.000 0.330 42 F C 0.467 176.362 175.800 0.158 0.000 1.082 42 F CA -0.554 57.468 58.000 0.036 0.000 0.995 42 F CB 1.647 40.624 39.000 -0.037 0.000 1.170 42 F HN 0.262 nan 8.300 nan 0.000 0.478 43 S N 3.564 119.446 115.700 0.303 0.000 2.498 43 S HA 0.454 4.913 4.470 -0.017 0.000 0.324 43 S C -0.500 174.192 174.600 0.153 0.000 1.071 43 S CA -0.680 57.637 58.200 0.194 0.000 1.113 43 S CB 0.904 64.207 63.200 0.172 0.000 0.976 43 S HN 0.604 nan 8.310 nan 0.000 0.462 44 M N 3.903 123.595 119.600 0.154 0.000 2.363 44 M HA 0.535 5.005 4.480 -0.017 0.000 0.343 44 M C -0.653 175.745 176.300 0.162 0.000 1.165 44 M CA -0.207 55.202 55.300 0.181 0.000 1.046 44 M CB 1.147 33.892 32.600 0.242 0.000 1.648 44 M HN 0.718 nan 8.290 nan 0.000 0.452 45 S N 3.940 119.749 115.700 0.183 0.000 2.536 45 S HA 0.483 4.943 4.470 -0.017 0.000 0.271 45 S C -1.012 173.716 174.600 0.212 0.000 1.134 45 S CA -0.898 57.414 58.200 0.187 0.000 0.897 45 S CB 1.303 64.602 63.200 0.166 0.000 1.094 45 S HN 0.672 nan 8.310 nan 0.000 0.473 46 F N 3.132 123.130 119.950 0.080 0.000 2.484 46 F HA 0.611 5.127 4.527 -0.018 0.000 0.360 46 F C -0.580 175.253 175.800 0.056 0.000 1.101 46 F CA -0.076 57.965 58.000 0.070 0.000 1.251 46 F CB 0.679 39.710 39.000 0.052 0.000 1.132 46 F HN 0.522 nan 8.300 nan 0.000 0.570 47 V N 6.084 125.661 119.914 -0.563 0.000 2.555 47 V HA 0.216 4.326 4.120 -0.017 0.000 0.302 47 V C -0.515 175.157 176.094 -0.703 0.000 1.038 47 V CA -1.014 61.024 62.300 -0.438 0.000 0.887 47 V CB 1.750 33.442 31.823 -0.218 0.000 0.991 47 V HN 0.671 nan 8.190 nan 0.000 0.434 48 Q N 2.760 122.388 119.800 -0.287 0.000 2.244 48 Q HA 0.393 4.722 4.340 -0.017 0.000 0.278 48 Q C 0.499 176.384 176.000 -0.191 0.000 1.093 48 Q CA 0.485 56.192 55.803 -0.161 0.000 0.916 48 Q CB 0.756 29.490 28.738 -0.006 0.000 1.159 48 Q HN 0.961 nan 8.270 nan 0.000 0.384 49 G N 2.094 110.775 108.800 -0.198 0.000 3.085 49 G HA2 0.488 4.437 3.960 -0.017 0.000 0.264 49 G HA3 0.488 4.437 3.960 -0.017 0.000 0.264 49 G C -1.061 173.802 174.900 -0.063 0.000 1.206 49 G CA -0.467 44.554 45.100 -0.131 0.000 0.809 49 G HN 0.557 nan 8.290 nan 0.000 0.592 50 E N -0.528 119.645 120.200 -0.044 0.000 2.447 50 E HA 0.543 4.883 4.350 -0.017 0.000 0.258 50 E C -2.708 173.892 176.600 0.001 0.000 0.916 50 E CA -1.603 54.789 56.400 -0.013 0.000 0.846 50 E CB -0.904 28.787 29.700 -0.016 0.000 1.517 50 E HN 0.252 nan 8.360 nan 0.000 0.418 51 P HA -0.112 nan 4.420 nan 0.000 0.268 51 P C 0.107 177.418 177.300 0.018 0.000 1.140 51 P CA 0.617 63.726 63.100 0.015 0.000 0.751 51 P CB 0.015 31.721 31.700 0.010 0.000 0.740 52 S N 1.833 117.548 115.700 0.025 0.000 2.775 52 S HA 0.037 4.496 4.470 -0.017 0.000 0.250 52 S C 0.761 175.373 174.600 0.021 0.000 1.391 52 S CA 0.301 58.517 58.200 0.027 0.000 0.972 52 S CB 0.088 63.305 63.200 0.028 0.000 0.963 52 S HN 0.660 nan 8.310 nan 0.000 0.570 53 N N -0.336 118.377 118.700 0.020 0.000 3.422 53 N HA -0.002 4.728 4.740 -0.017 0.000 0.172 53 N C -1.695 173.825 175.510 0.018 0.000 0.994 53 N CA 0.696 53.757 53.050 0.019 0.000 2.012 53 N CB -1.177 37.323 38.487 0.022 0.000 1.094 53 N HN 0.698 nan 8.380 nan 0.000 0.661 54 D N -0.651 119.760 120.400 0.017 0.000 2.914 54 D HA -0.171 4.458 4.640 -0.017 0.000 0.226 54 D C -0.666 175.642 176.300 0.013 0.000 1.112 54 D CA 0.908 54.916 54.000 0.013 0.000 0.778 54 D CB -1.583 39.219 40.800 0.003 0.000 1.095 54 D HN 0.542 nan 8.370 nan 0.000 0.436 55 K N 0.480 120.894 120.400 0.023 0.000 2.397 55 K HA 0.724 5.034 4.320 -0.017 0.000 0.253 55 K C 0.020 176.645 176.600 0.042 0.000 0.932 55 K CA -0.642 55.660 56.287 0.025 0.000 0.795 55 K CB 2.249 34.765 32.500 0.027 0.000 1.159 55 K HN 0.012 nan 8.250 nan 0.000 0.424 56 I N 4.174 124.776 120.570 0.052 0.000 2.362 56 I HA 0.283 4.442 4.170 -0.017 0.000 0.289 56 I C -2.249 173.902 176.117 0.057 0.000 0.994 56 I CA -2.606 58.747 61.300 0.087 0.000 1.158 56 I CB 1.769 39.852 38.000 0.139 0.000 1.315 56 I HN 0.330 nan 8.210 nan 0.000 0.451 57 P HA 0.201 nan 4.420 nan 0.000 0.282 57 P C -0.774 176.472 177.300 -0.090 0.000 1.262 57 P CA -0.079 62.975 63.100 -0.077 0.000 0.773 57 P CB 1.246 32.825 31.700 -0.202 0.000 0.879 58 V N -0.044 119.912 119.914 0.070 0.000 3.159 58 V HA 0.956 5.065 4.120 -0.017 0.000 0.308 58 V C -1.030 175.185 176.094 0.201 0.000 1.190 58 V CA -1.526 60.848 62.300 0.123 0.000 1.037 58 V CB 1.680 33.620 31.823 0.196 0.000 1.060 58 V HN 0.613 nan 8.190 nan 0.000 0.437 59 A N 2.180 125.123 122.820 0.205 0.000 2.340 59 A HA 0.947 5.256 4.320 -0.017 0.000 0.331 59 A C -0.904 176.847 177.584 0.279 0.000 1.140 59 A CA -0.821 51.395 52.037 0.298 0.000 0.801 59 A CB 1.390 20.532 19.000 0.236 0.000 1.234 59 A HN 1.062 nan 8.150 nan 0.000 0.469 60 L N 2.202 123.603 121.223 0.298 0.000 2.343 60 L HA 0.627 4.956 4.340 -0.017 0.000 0.278 60 L C 0.628 177.591 176.870 0.155 0.000 0.996 60 L CA -0.381 54.528 54.840 0.114 0.000 0.831 60 L CB 1.840 43.751 42.059 -0.246 0.000 1.232 60 L HN 0.863 nan 8.230 nan 0.000 0.413 61 G N 2.541 111.311 108.800 -0.049 0.000 2.597 61 G HA2 0.703 4.652 3.960 -0.017 0.000 0.317 61 G HA3 0.703 4.652 3.960 -0.017 0.000 0.317 61 G C -1.340 173.454 174.900 -0.177 0.000 1.230 61 G CA -0.686 44.090 45.100 -0.539 0.000 0.996 61 G HN 0.244 nan 8.290 nan 0.000 0.490 62 L N 0.566 121.622 121.223 -0.277 0.000 2.275 62 L HA 0.371 4.700 4.340 -0.017 0.000 0.288 62 L C 0.697 177.471 176.870 -0.160 0.000 1.046 62 L CA -0.575 54.137 54.840 -0.213 0.000 0.805 62 L CB 1.505 43.439 42.059 -0.208 0.000 1.193 62 L HN 0.606 nan 8.230 nan 0.000 0.426 63 K N 3.030 123.364 120.400 -0.111 0.000 2.530 63 K HA 0.228 4.538 4.320 -0.017 0.000 0.280 63 K C 1.142 177.671 176.600 -0.118 0.000 1.004 63 K CA 1.196 57.425 56.287 -0.096 0.000 1.071 63 K CB 0.102 32.502 32.500 -0.167 0.000 0.876 63 K HN 0.791 nan 8.250 nan 0.000 0.487 64 G N 2.844 111.590 108.800 -0.089 0.000 2.168 64 G HA2 -0.308 3.642 3.960 -0.017 0.000 0.263 64 G HA3 -0.308 3.642 3.960 -0.017 0.000 0.263 64 G C -0.497 174.369 174.900 -0.056 0.000 0.977 64 G CA 0.885 45.943 45.100 -0.070 0.000 0.659 64 G HN 0.599 nan 8.290 nan 0.000 0.533 65 K N -0.302 120.056 120.400 -0.070 0.000 2.443 65 K HA 0.417 4.727 4.320 -0.017 0.000 0.251 65 K C -0.156 176.411 176.600 -0.054 0.000 0.972 65 K CA -0.640 55.612 56.287 -0.059 0.000 0.833 65 K CB 1.029 33.481 32.500 -0.081 0.000 1.317 65 K HN 0.117 nan 8.250 nan 0.000 0.441 66 N N 2.693 121.397 118.700 0.007 0.000 2.802 66 N HA 0.092 4.821 4.740 -0.017 0.000 0.288 66 N C -0.851 174.705 175.510 0.077 0.000 1.268 66 N CA -0.052 53.042 53.050 0.075 0.000 1.035 66 N CB -0.069 38.471 38.487 0.090 0.000 1.353 66 N HN 0.413 nan 8.380 nan 0.000 0.522 67 L N 1.299 122.506 121.223 -0.028 0.000 2.376 67 L HA 0.466 4.796 4.340 -0.017 0.000 0.275 67 L C -1.276 175.510 176.870 -0.141 0.000 0.987 67 L CA -0.866 53.990 54.840 0.026 0.000 0.828 67 L CB 1.163 43.242 42.059 0.034 0.000 1.249 67 L HN 0.064 nan 8.230 nan 0.000 0.409 68 Y N 2.453 122.821 120.300 0.113 0.000 2.512 68 Y HA 0.417 4.959 4.550 -0.013 0.000 0.348 68 Y C 0.023 176.098 175.900 0.292 0.000 0.990 68 Y CA -0.709 57.495 58.100 0.173 0.000 1.033 68 Y CB 2.209 40.723 38.460 0.090 0.000 1.259 68 Y HN 0.324 nan 8.280 nan 0.000 0.461 69 L N 2.268 123.755 121.223 0.441 0.000 2.453 69 L HA 0.256 4.586 4.340 -0.017 0.000 0.272 69 L C 0.236 177.423 176.870 0.528 0.000 1.182 69 L CA 0.584 55.668 54.840 0.407 0.000 0.858 69 L CB 0.784 42.992 42.059 0.248 0.000 1.120 69 L HN 0.630 nan 8.230 nan 0.000 0.474 70 S N 1.143 117.041 115.700 0.331 0.000 2.618 70 S HA 0.616 5.075 4.470 -0.017 0.000 0.277 70 S C -1.384 173.257 174.600 0.069 0.000 1.138 70 S CA -0.491 57.753 58.200 0.073 0.000 0.844 70 S CB 1.717 64.877 63.200 -0.067 0.000 1.127 70 S HN 0.644 nan 8.310 nan 0.000 0.474 71 C N 2.629 121.907 119.300 -0.036 0.000 2.431 71 C HA 0.886 5.335 4.460 -0.017 0.000 0.321 71 C C -0.357 174.709 174.990 0.127 0.000 1.202 71 C CA -0.719 58.348 59.018 0.081 0.000 1.398 71 C CB 0.207 28.026 27.740 0.133 0.000 2.047 71 C HN 0.739 nan 8.230 nan 0.000 0.465 72 V N 1.351 121.333 119.914 0.113 0.000 3.159 72 V HA 0.672 4.781 4.120 -0.017 0.000 0.308 72 V C -0.847 175.241 176.094 -0.010 0.000 1.190 72 V CA -0.821 61.534 62.300 0.092 0.000 1.037 72 V CB 1.969 33.779 31.823 -0.022 0.000 1.060 72 V HN 0.686 nan 8.190 nan 0.000 0.437 73 M N 2.959 122.577 119.600 0.030 0.000 2.143 73 M HA 0.534 5.003 4.480 -0.017 0.000 0.348 73 M C -0.488 175.756 176.300 -0.093 0.000 1.375 73 M CA 0.430 55.667 55.300 -0.105 0.000 1.124 73 M CB 0.144 32.733 32.600 -0.018 0.000 1.669 73 M HN 0.932 nan 8.290 nan 0.000 0.469 74 K N 2.671 122.998 120.400 -0.121 0.000 2.535 74 K HA 0.281 4.590 4.320 -0.017 0.000 0.250 74 K C -0.956 175.599 176.600 -0.075 0.000 0.948 74 K CA -0.276 55.966 56.287 -0.077 0.000 0.796 74 K CB 1.118 33.581 32.500 -0.061 0.000 1.216 74 K HN 0.550 nan 8.250 nan 0.000 0.432 75 D N 3.034 123.402 120.400 -0.054 0.000 2.800 75 D HA -0.149 4.480 4.640 -0.017 0.000 0.232 75 D C 0.452 176.720 176.300 -0.053 0.000 1.137 75 D CA 1.900 55.874 54.000 -0.043 0.000 0.718 75 D CB -1.221 39.559 40.800 -0.033 0.000 1.084 75 D HN 1.048 nan 8.370 nan 0.000 0.432 76 G N -0.753 108.008 108.800 -0.065 0.000 2.283 76 G HA2 -0.257 3.692 3.960 -0.017 0.000 0.280 76 G HA3 -0.257 3.692 3.960 -0.017 0.000 0.280 76 G C 0.322 175.155 174.900 -0.112 0.000 1.029 76 G CA 1.014 46.070 45.100 -0.073 0.000 0.840 76 G HN 0.852 nan 8.290 nan 0.000 0.505 77 T N -0.518 113.935 114.554 -0.170 0.000 2.956 77 T HA 0.600 4.939 4.350 -0.017 0.000 0.312 77 T C -3.052 171.377 174.700 -0.452 0.000 1.151 77 T CA -1.166 60.773 62.100 -0.268 0.000 1.024 77 T CB 2.222 71.016 68.868 -0.123 0.000 1.140 77 T HN -0.055 nan 8.240 nan 0.000 0.473 78 P HA 0.340 nan 4.420 nan 0.000 0.271 78 P C -0.999 175.956 177.300 -0.576 0.000 1.226 78 P CA 0.020 62.379 63.100 -1.234 0.000 0.765 78 P CB 0.524 30.924 31.700 -2.166 0.000 0.835 79 T N 3.577 117.924 114.554 -0.345 0.000 2.893 79 T HA 0.486 4.826 4.350 -0.017 0.000 0.291 79 T C -0.711 173.996 174.700 0.011 0.000 1.028 79 T CA -0.541 61.508 62.100 -0.086 0.000 0.995 79 T CB 1.061 69.895 68.868 -0.057 0.000 1.051 79 T HN 0.103 nan 8.240 nan 0.000 0.470 80 L N 3.643 124.932 121.223 0.110 0.000 2.307 80 L HA 0.619 4.949 4.340 -0.017 0.000 0.282 80 L C -0.151 176.799 176.870 0.133 0.000 1.051 80 L CA 0.117 55.056 54.840 0.165 0.000 0.804 80 L CB 0.842 43.031 42.059 0.217 0.000 1.197 80 L HN 0.829 nan 8.230 nan 0.000 0.431 81 Q N 3.977 123.855 119.800 0.130 0.000 2.687 81 Q HA 0.571 4.901 4.340 -0.017 0.000 0.305 81 Q C -1.739 174.347 176.000 0.142 0.000 1.006 81 Q CA -1.062 54.802 55.803 0.103 0.000 0.763 81 Q CB 1.878 30.638 28.738 0.036 0.000 1.506 81 Q HN 0.591 nan 8.270 nan 0.000 0.459 82 L N 1.398 122.697 121.223 0.126 0.000 2.316 82 L HA 0.489 4.819 4.340 -0.017 0.000 0.280 82 L C -0.690 176.250 176.870 0.116 0.000 1.006 82 L CA -0.376 54.570 54.840 0.177 0.000 0.836 82 L CB 1.712 43.917 42.059 0.243 0.000 1.221 82 L HN 0.756 nan 8.230 nan 0.000 0.418 83 E N 2.129 122.435 120.200 0.177 0.000 2.191 83 E HA 0.381 4.720 4.350 -0.017 0.000 0.274 83 E C -0.892 175.813 176.600 0.176 0.000 0.948 83 E CA -0.514 55.965 56.400 0.132 0.000 0.802 83 E CB 1.817 31.616 29.700 0.166 0.000 1.137 83 E HN 0.425 nan 8.360 nan 0.000 0.397 84 S N 1.679 117.432 115.700 0.090 0.000 2.565 84 S HA 0.422 4.882 4.470 -0.017 0.000 0.274 84 S C -0.535 174.080 174.600 0.025 0.000 1.309 84 S CA -0.620 57.631 58.200 0.086 0.000 1.043 84 S CB 1.156 64.393 63.200 0.060 0.000 0.939 84 S HN 0.443 nan 8.310 nan 0.000 0.504 85 V N 0.297 120.195 119.914 -0.028 0.000 3.159 85 V HA 0.591 4.700 4.120 -0.017 0.000 0.308 85 V C -0.933 175.134 176.094 -0.046 0.000 1.190 85 V CA -1.255 60.927 62.300 -0.197 0.000 1.037 85 V CB 1.927 33.271 31.823 -0.798 0.000 1.060 85 V HN 0.648 nan 8.190 nan 0.000 0.437 86 D N 3.788 124.201 120.400 0.021 0.000 2.382 86 D HA 0.289 4.918 4.640 -0.017 0.000 0.259 86 D C -1.174 175.225 176.300 0.166 0.000 1.224 86 D CA -1.663 52.401 54.000 0.108 0.000 0.894 86 D CB 1.738 42.620 40.800 0.137 0.000 1.127 86 D HN 0.529 nan 8.370 nan 0.000 0.487 87 P HA -0.148 nan 4.420 nan 0.000 0.223 87 P C 0.788 178.160 177.300 0.119 0.000 1.144 87 P CA 0.995 64.171 63.100 0.127 0.000 0.783 87 P CB 0.425 32.176 31.700 0.085 0.000 0.771 88 K N -0.607 119.854 120.400 0.102 0.000 2.262 88 K HA 0.039 4.349 4.320 -0.017 0.000 0.200 88 K C 2.267 178.902 176.600 0.059 0.000 1.049 88 K CA 0.703 57.032 56.287 0.070 0.000 0.979 88 K CB 0.088 32.617 32.500 0.048 0.000 0.773 88 K HN 0.142 nan 8.250 nan 0.000 0.474 89 Q N -1.004 118.849 119.800 0.089 0.000 2.402 89 Q HA 0.061 4.390 4.340 -0.017 0.000 0.206 89 Q C -0.523 175.362 176.000 -0.191 0.000 0.919 89 Q CA 0.368 56.155 55.803 -0.027 0.000 0.923 89 Q CB 0.520 29.245 28.738 -0.022 0.000 1.048 89 Q HN 0.156 nan 8.270 nan 0.000 0.515 90 Y N 1.079 121.356 120.300 -0.038 0.000 2.409 90 Y HA 0.333 4.874 4.550 -0.016 0.000 0.339 90 Y C -1.841 174.079 175.900 0.033 0.000 1.033 90 Y CA -2.737 55.322 58.100 -0.069 0.000 1.094 90 Y CB 0.813 39.186 38.460 -0.146 0.000 1.210 90 Y HN 0.015 nan 8.280 nan 0.000 0.456 91 P HA 0.440 nan 4.420 nan 0.000 0.279 91 P C -1.540 175.660 177.300 -0.167 0.000 1.276 91 P CA -0.732 62.380 63.100 0.020 0.000 0.801 91 P CB 1.586 33.383 31.700 0.162 0.000 1.127 92 K N -0.993 119.252 120.400 -0.259 0.000 2.466 92 K HA 0.367 4.677 4.320 -0.017 0.000 0.260 92 K C 0.875 177.403 176.600 -0.120 0.000 1.011 92 K CA -0.895 55.252 56.287 -0.233 0.000 0.871 92 K CB 1.704 33.982 32.500 -0.370 0.000 1.404 92 K HN 0.097 nan 8.250 nan 0.000 0.450 93 K N 0.655 121.013 120.400 -0.069 0.000 2.076 93 K HA 0.012 4.321 4.320 -0.017 0.000 0.204 93 K C 0.060 176.637 176.600 -0.038 0.000 1.051 93 K CA 0.972 57.256 56.287 -0.004 0.000 0.949 93 K CB -0.029 32.500 32.500 0.047 0.000 0.726 93 K HN 0.139 nan 8.250 nan 0.000 0.443 94 K N 1.253 121.613 120.400 -0.066 0.000 2.229 94 K HA 0.196 4.506 4.320 -0.017 0.000 0.247 94 K C -0.790 175.761 176.600 -0.082 0.000 1.117 94 K CA -0.224 56.025 56.287 -0.064 0.000 1.036 94 K CB 0.573 33.043 32.500 -0.050 0.000 1.654 94 K HN -0.068 nan 8.250 nan 0.000 0.405 95 M N 1.952 121.513 119.600 -0.066 0.000 2.235 95 M HA 0.143 4.612 4.480 -0.017 0.000 0.351 95 M C -0.218 176.136 176.300 0.090 0.000 1.178 95 M CA -0.901 54.388 55.300 -0.018 0.000 1.143 95 M CB 0.656 33.245 32.600 -0.018 0.000 1.530 95 M HN 0.344 nan 8.290 nan 0.000 0.461 96 E N 1.469 121.813 120.200 0.240 0.000 2.413 96 E HA -0.014 4.326 4.350 -0.017 0.000 0.263 96 E C 0.667 177.345 176.600 0.130 0.000 1.015 96 E CA 0.139 56.652 56.400 0.189 0.000 0.916 96 E CB 0.297 30.131 29.700 0.223 0.000 0.947 96 E HN 0.438 nan 8.360 nan 0.000 0.440 97 K N 2.875 123.266 120.400 -0.016 0.000 2.228 97 K HA -0.271 4.038 4.320 -0.017 0.000 0.205 97 K C 1.563 178.056 176.600 -0.179 0.000 1.045 97 K CA 1.919 58.145 56.287 -0.101 0.000 0.931 97 K CB 0.039 32.448 32.500 -0.152 0.000 0.727 97 K HN 0.545 nan 8.250 nan 0.000 0.458 98 R N -1.160 119.196 120.500 -0.240 0.000 2.189 98 R HA -0.059 4.270 4.340 -0.017 0.000 0.218 98 R C 1.170 177.249 176.300 -0.367 0.000 1.074 98 R CA 1.357 57.233 56.100 -0.373 0.000 0.991 98 R CB -0.407 29.627 30.300 -0.444 0.000 0.883 98 R HN 0.144 nan 8.270 nan 0.000 0.457 99 F N 1.067 120.957 119.950 -0.101 0.000 2.765 99 F HA 0.240 4.755 4.527 -0.020 0.000 0.302 99 F C 0.264 176.048 175.800 -0.026 0.000 1.111 99 F CA -0.471 57.523 58.000 -0.010 0.000 1.359 99 F CB 0.558 39.575 39.000 0.030 0.000 1.097 99 F HN -0.232 nan 8.300 nan 0.000 0.577 100 V N 1.356 121.256 119.914 -0.022 0.000 2.432 100 V HA 0.201 4.310 4.120 -0.017 0.000 0.275 100 V C -0.461 175.479 176.094 -0.257 0.000 1.043 100 V CA -0.552 61.716 62.300 -0.054 0.000 0.925 100 V CB 0.491 32.276 31.823 -0.063 0.000 0.985 100 V HN -0.052 nan 8.190 nan 0.000 0.466 101 F N 2.737 122.732 119.950 0.075 0.000 2.520 101 F HA 0.496 5.014 4.527 -0.016 0.000 0.322 101 F C 0.495 176.367 175.800 0.119 0.000 1.103 101 F CA -0.831 57.239 58.000 0.117 0.000 0.926 101 F CB 1.721 40.825 39.000 0.172 0.000 1.154 101 F HN 0.366 nan 8.300 nan 0.000 0.453 102 N N 3.036 121.895 118.700 0.264 0.000 2.437 102 N HA 0.097 4.827 4.740 -0.017 0.000 0.243 102 N C -0.521 175.079 175.510 0.150 0.000 1.041 102 N CA -0.395 52.744 53.050 0.148 0.000 0.940 102 N CB 1.442 39.968 38.487 0.065 0.000 1.133 102 N HN 0.568 nan 8.380 nan 0.000 0.506 103 K N 3.169 123.627 120.400 0.097 0.000 2.349 103 K HA 0.289 4.598 4.320 -0.017 0.000 0.288 103 K C -0.630 175.884 176.600 -0.144 0.000 1.058 103 K CA -0.085 56.118 56.287 -0.140 0.000 0.953 103 K CB 0.367 32.825 32.500 -0.070 0.000 0.997 103 K HN 0.460 nan 8.250 nan 0.000 0.477 104 I N 4.076 124.509 120.570 -0.228 0.000 2.436 104 I HA 0.186 4.345 4.170 -0.017 0.000 0.289 104 I C -0.459 175.561 176.117 -0.161 0.000 1.010 104 I CA -0.684 60.544 61.300 -0.120 0.000 1.098 104 I CB 2.021 40.005 38.000 -0.026 0.000 1.266 104 I HN 0.538 nan 8.210 nan 0.000 0.434 105 E N 5.919 126.055 120.200 -0.107 0.000 2.146 105 E HA 0.463 4.802 4.350 -0.017 0.000 0.282 105 E C -1.146 175.416 176.600 -0.064 0.000 0.989 105 E CA -0.572 55.772 56.400 -0.093 0.000 0.799 105 E CB 2.209 31.867 29.700 -0.070 0.000 1.088 105 E HN 0.264 nan 8.360 nan 0.000 0.397 106 V N 4.300 124.173 119.914 -0.068 0.000 2.385 106 V HA 0.145 4.254 4.120 -0.017 0.000 0.277 106 V C -0.411 175.654 176.094 -0.048 0.000 1.012 106 V CA -1.072 61.195 62.300 -0.055 0.000 0.832 106 V CB 0.897 32.683 31.823 -0.062 0.000 1.028 106 V HN 0.629 nan 8.190 nan 0.000 0.436 107 K N 2.959 123.338 120.400 -0.036 0.000 3.393 107 K HA -0.201 4.109 4.320 -0.017 0.000 0.272 107 K C 0.868 177.452 176.600 -0.027 0.000 1.004 107 K CA 0.979 57.249 56.287 -0.028 0.000 0.764 107 K CB -2.021 30.460 32.500 -0.031 0.000 1.373 107 K HN 1.100 nan 8.250 nan 0.000 0.458 108 S N -3.091 112.595 115.700 -0.025 0.000 2.524 108 S HA -0.245 4.214 4.470 -0.017 0.000 0.254 108 S C 0.356 174.943 174.600 -0.022 0.000 1.258 108 S CA 1.862 60.052 58.200 -0.017 0.000 1.448 108 S CB -0.547 62.647 63.200 -0.010 0.000 1.806 108 S HN 0.573 nan 8.310 nan 0.000 0.630 109 K N 0.518 120.897 120.400 -0.035 0.000 2.166 109 K HA 0.737 5.046 4.320 -0.017 0.000 0.245 109 K C -0.482 176.077 176.600 -0.068 0.000 0.967 109 K CA -0.649 55.615 56.287 -0.038 0.000 0.863 109 K CB 1.954 34.423 32.500 -0.051 0.000 1.107 109 K HN 0.029 nan 8.250 nan 0.000 0.436 110 V N 1.632 121.504 119.914 -0.070 0.000 2.769 110 V HA 0.309 4.419 4.120 -0.017 0.000 0.312 110 V C -0.869 175.110 176.094 -0.192 0.000 1.061 110 V CA -0.712 61.468 62.300 -0.201 0.000 0.931 110 V CB 1.969 33.632 31.823 -0.267 0.000 1.010 110 V HN 0.738 nan 8.190 nan 0.000 0.433 111 E N 2.864 122.866 120.200 -0.329 0.000 2.288 111 E HA 0.567 4.906 4.350 -0.017 0.000 0.268 111 E C -1.882 174.538 176.600 -0.300 0.000 0.885 111 E CA -0.515 55.804 56.400 -0.135 0.000 0.767 111 E CB 2.681 32.357 29.700 -0.040 0.000 1.220 111 E HN 0.492 nan 8.360 nan 0.000 0.427 112 F N 1.460 121.554 119.950 0.240 0.000 2.434 112 F HA 0.228 4.747 4.527 -0.015 0.000 0.367 112 F C 0.271 176.282 175.800 0.352 0.000 1.093 112 F CA -0.604 57.507 58.000 0.185 0.000 1.085 112 F CB 1.304 40.239 39.000 -0.109 0.000 1.322 112 F HN 0.291 nan 8.300 nan 0.000 0.452 113 E N 1.661 122.086 120.200 0.375 0.000 2.259 113 E HA 0.203 4.542 4.350 -0.017 0.000 0.281 113 E C -0.182 176.509 176.600 0.151 0.000 1.027 113 E CA -0.330 56.071 56.400 0.001 0.000 0.838 113 E CB 1.326 30.882 29.700 -0.240 0.000 1.066 113 E HN 0.461 nan 8.360 nan 0.000 0.401 114 S N 2.940 118.686 115.700 0.077 0.000 2.516 114 S HA 0.141 4.601 4.470 -0.017 0.000 0.282 114 S C 0.920 175.423 174.600 -0.161 0.000 1.286 114 S CA 0.249 58.365 58.200 -0.140 0.000 1.066 114 S CB 1.057 64.283 63.200 0.043 0.000 0.884 114 S HN 0.601 nan 8.310 nan 0.000 0.491 115 A N 4.130 126.802 122.820 -0.247 0.000 2.014 115 A HA 0.033 4.342 4.320 -0.017 0.000 0.218 115 A C 1.944 179.368 177.584 -0.266 0.000 1.163 115 A CA 1.477 53.397 52.037 -0.195 0.000 0.652 115 A CB -0.621 18.283 19.000 -0.160 0.000 0.808 115 A HN 0.869 nan 8.150 nan 0.000 0.449 116 E N -1.247 118.713 120.200 -0.401 0.000 2.158 116 E HA 0.012 4.352 4.350 -0.017 0.000 0.191 116 E C -0.635 175.411 176.600 -0.923 0.000 0.982 116 E CA 0.672 56.664 56.400 -0.679 0.000 0.823 116 E CB -0.048 29.132 29.700 -0.867 0.000 0.766 116 E HN 0.482 nan 8.360 nan 0.000 0.468 117 F N 0.680 120.538 119.950 -0.153 0.000 2.686 117 F HA 0.384 4.900 4.527 -0.018 0.000 0.365 117 F C -2.281 173.545 175.800 0.043 0.000 1.196 117 F CA -3.027 54.904 58.000 -0.115 0.000 1.198 117 F CB 1.316 40.148 39.000 -0.281 0.000 1.454 117 F HN -0.213 nan 8.300 nan 0.000 0.539 118 P HA 0.040 nan 4.420 nan 0.000 0.264 118 P C -0.076 177.335 177.300 0.184 0.000 1.183 118 P CA 0.783 63.932 63.100 0.081 0.000 0.763 118 P CB 0.305 32.028 31.700 0.038 0.000 0.807 119 N N -1.612 117.072 118.700 -0.026 0.000 2.948 119 N HA -0.183 4.546 4.740 -0.017 0.000 0.239 119 N C -1.179 174.210 175.510 -0.203 0.000 0.954 119 N CA 0.645 53.650 53.050 -0.075 0.000 0.941 119 N CB -1.644 36.879 38.487 0.059 0.000 1.101 119 N HN 0.432 nan 8.380 nan 0.000 0.579 120 W N 0.836 121.993 121.300 -0.240 0.000 2.471 120 W HA 0.607 5.256 4.660 -0.019 0.000 0.318 120 W C -0.370 176.038 176.519 -0.184 0.000 1.034 120 W CA -0.411 56.899 57.345 -0.059 0.000 1.224 120 W CB 0.511 29.995 29.460 0.041 0.000 1.335 120 W HN -0.072 nan 8.180 nan 0.000 0.452 121 Y N 2.279 122.709 120.300 0.217 0.000 2.562 121 Y HA 0.530 5.069 4.550 -0.019 0.000 0.343 121 Y C 0.570 176.570 175.900 0.166 0.000 1.025 121 Y CA -1.594 56.633 58.100 0.211 0.000 1.082 121 Y CB 1.081 39.605 38.460 0.107 0.000 1.264 121 Y HN 0.063 nan 8.280 nan 0.000 0.478 122 I N 2.210 123.009 120.570 0.382 0.000 2.587 122 I HA 0.078 4.238 4.170 -0.017 0.000 0.284 122 I C -0.226 175.998 176.117 0.179 0.000 1.134 122 I CA 0.752 62.155 61.300 0.172 0.000 1.410 122 I CB 0.157 38.126 38.000 -0.052 0.000 1.392 122 I HN 0.555 nan 8.210 nan 0.000 0.545 123 S N 3.612 119.235 115.700 -0.127 0.000 2.599 123 S HA 0.681 5.140 4.470 -0.017 0.000 0.294 123 S C -0.238 174.214 174.600 -0.247 0.000 1.094 123 S CA -0.758 57.227 58.200 -0.359 0.000 0.931 123 S CB 2.265 64.766 63.200 -1.164 0.000 1.093 123 S HN 0.736 nan 8.310 nan 0.000 0.488 124 T N -1.215 113.313 114.554 -0.043 0.000 2.907 124 T HA 0.736 5.076 4.350 -0.017 0.000 0.292 124 T C -0.204 174.670 174.700 0.289 0.000 1.043 124 T CA -0.611 61.607 62.100 0.196 0.000 1.003 124 T CB 1.473 70.409 68.868 0.114 0.000 1.084 124 T HN 0.349 nan 8.240 nan 0.000 0.483 125 S N 0.884 116.790 115.700 0.343 0.000 2.686 125 S HA 0.263 4.722 4.470 -0.017 0.000 0.270 125 S C 1.381 176.033 174.600 0.086 0.000 1.194 125 S CA -0.919 57.407 58.200 0.210 0.000 0.990 125 S CB 1.090 64.361 63.200 0.118 0.000 1.029 125 S HN 0.797 nan 8.310 nan 0.000 0.560 126 Q N 0.020 119.856 119.800 0.060 0.000 2.163 126 Q HA 0.151 4.480 4.340 -0.017 0.000 0.198 126 Q C 0.891 176.917 176.000 0.042 0.000 0.954 126 Q CA 0.478 56.304 55.803 0.038 0.000 0.851 126 Q CB -0.324 28.432 28.738 0.031 0.000 0.928 126 Q HN 0.696 nan 8.270 nan 0.000 0.459 127 A N 1.733 124.578 122.820 0.041 0.000 2.386 127 A HA 0.141 4.450 4.320 -0.017 0.000 0.246 127 A C 0.120 177.721 177.584 0.028 0.000 1.089 127 A CA -0.222 51.843 52.037 0.046 0.000 0.790 127 A CB 0.289 19.317 19.000 0.047 0.000 1.042 127 A HN 0.224 nan 8.150 nan 0.000 0.497 128 E N -0.977 119.237 120.200 0.024 0.000 2.254 128 E HA 0.384 4.724 4.350 -0.017 0.000 0.261 128 E C -0.238 176.314 176.600 -0.079 0.000 1.051 128 E CA -0.525 55.808 56.400 -0.111 0.000 0.902 128 E CB 0.231 29.833 29.700 -0.164 0.000 1.168 128 E HN 0.749 nan 8.360 nan 0.000 0.423 129 H N -0.737 118.358 119.070 0.041 0.000 3.179 129 H HA -0.135 4.406 4.556 -0.026 0.000 0.250 129 H C -0.651 174.701 175.328 0.041 0.000 1.142 129 H CA 1.075 57.147 56.048 0.039 0.000 1.165 129 H CB -1.171 28.611 29.762 0.033 0.000 1.253 129 H HN 0.398 nan 8.280 nan 0.000 0.325 130 K N 1.321 121.777 120.400 0.093 0.000 2.087 130 K HA 0.350 4.660 4.320 -0.017 0.000 0.255 130 K C -2.036 174.632 176.600 0.113 0.000 0.988 130 K CA -1.577 54.762 56.287 0.086 0.000 0.915 130 K CB 1.142 33.672 32.500 0.050 0.000 1.043 130 K HN 0.035 nan 8.250 nan 0.000 0.457 131 P HA 0.125 nan 4.420 nan 0.000 0.276 131 P C -0.271 177.202 177.300 0.288 0.000 1.244 131 P CA -0.472 62.726 63.100 0.163 0.000 0.801 131 P CB 0.584 32.365 31.700 0.135 0.000 1.006 132 V N 2.923 123.008 119.914 0.284 0.000 2.583 132 V HA 0.312 4.422 4.120 -0.017 0.000 0.287 132 V C 0.442 176.781 176.094 0.408 0.000 1.051 132 V CA 0.386 62.887 62.300 0.334 0.000 1.010 132 V CB -0.476 31.469 31.823 0.203 0.000 0.988 132 V HN 0.577 nan 8.190 nan 0.000 0.478 133 F N 2.679 122.717 119.950 0.147 0.000 2.790 133 F HA 0.703 5.217 4.527 -0.021 0.000 0.337 133 F C -1.106 174.819 175.800 0.207 0.000 1.163 133 F CA -1.693 56.399 58.000 0.153 0.000 0.997 133 F CB 1.407 40.486 39.000 0.133 0.000 1.437 133 F HN 0.245 nan 8.300 nan 0.000 0.512 134 L N 1.707 123.115 121.223 0.308 0.000 2.265 134 L HA 0.715 5.044 4.340 -0.017 0.000 0.289 134 L C -0.160 176.979 176.870 0.447 0.000 1.033 134 L CA -0.148 54.867 54.840 0.291 0.000 0.814 134 L CB 0.651 42.881 42.059 0.284 0.000 1.203 134 L HN 1.034 nan 8.230 nan 0.000 0.423 135 G N 2.257 111.190 108.800 0.221 0.000 2.537 135 G HA2 0.271 4.220 3.960 -0.017 0.000 0.308 135 G HA3 0.271 4.220 3.960 -0.017 0.000 0.308 135 G C -0.110 174.669 174.900 -0.201 0.000 1.237 135 G CA -0.739 44.438 45.100 0.128 0.000 0.968 135 G HN 0.808 nan 8.290 nan 0.000 0.481 136 N N -0.460 117.897 118.700 -0.572 0.000 2.380 136 N HA 0.063 4.792 4.740 -0.017 0.000 0.255 136 N C 0.472 175.808 175.510 -0.289 0.000 1.158 136 N CA -0.407 52.159 53.050 -0.807 0.000 0.878 136 N CB 0.151 37.773 38.487 -1.442 0.000 1.138 136 N HN 0.385 nan 8.380 nan 0.000 0.509 137 N N 1.146 119.762 118.700 -0.140 0.000 2.708 137 N HA -0.195 4.535 4.740 -0.017 0.000 0.255 137 N C -1.163 174.285 175.510 -0.103 0.000 1.046 137 N CA 0.860 53.833 53.050 -0.128 0.000 0.715 137 N CB -1.337 37.052 38.487 -0.164 0.000 0.895 137 N HN 0.682 nan 8.380 nan 0.000 0.545 138 S N -0.866 114.797 115.700 -0.062 0.000 2.565 138 S HA 0.809 5.268 4.470 -0.017 0.000 0.290 138 S C 1.302 175.900 174.600 -0.003 0.000 1.150 138 S CA -0.126 58.054 58.200 -0.034 0.000 1.058 138 S CB 1.689 64.883 63.200 -0.010 0.000 1.032 138 S HN 0.710 nan 8.310 nan 0.000 0.510 142 D N 2.368 122.801 120.400 0.054 0.000 2.478 142 D HA 0.123 4.753 4.640 -0.017 0.000 0.234 142 D C -0.201 176.076 176.300 -0.037 0.000 1.154 142 D CA 0.894 54.942 54.000 0.079 0.000 0.874 142 D CB 0.643 41.488 40.800 0.076 0.000 1.198 142 D HN 0.133 nan 8.370 nan 0.000 0.455 143 I N 2.086 122.609 120.570 -0.079 0.000 2.362 143 I HA 0.220 4.380 4.170 -0.017 0.000 0.289 143 I C 1.162 177.113 176.117 -0.276 0.000 0.994 143 I CA -0.429 60.754 61.300 -0.195 0.000 1.158 143 I CB 1.455 39.318 38.000 -0.227 0.000 1.315 143 I HN 0.376 nan 8.210 nan 0.000 0.451 144 I N 0.457 120.850 120.570 -0.295 0.000 4.240 144 I HA 0.412 4.572 4.170 -0.017 0.000 0.331 144 I C -0.541 175.450 176.117 -0.211 0.000 1.381 144 I CA -0.109 61.063 61.300 -0.213 0.000 1.136 144 I CB 0.431 38.255 38.000 -0.293 0.000 1.137 144 I HN 0.310 nan 8.210 nan 0.000 0.411 145 D N 1.644 121.810 120.400 -0.390 0.000 2.192 145 D HA 0.532 5.161 4.640 -0.017 0.000 0.246 145 D C -1.164 174.867 176.300 -0.448 0.000 1.042 145 D CA 0.061 53.908 54.000 -0.255 0.000 0.847 145 D CB 2.416 43.102 40.800 -0.190 0.000 1.186 145 D HN 0.012 nan 8.370 nan 0.000 0.461 146 F N -0.362 119.559 119.950 -0.048 0.000 2.629 146 F HA 0.324 4.839 4.527 -0.020 0.000 0.316 146 F C 0.582 176.365 175.800 -0.028 0.000 1.081 146 F CA -0.730 57.262 58.000 -0.014 0.000 0.954 146 F CB 2.187 41.211 39.000 0.039 0.000 1.337 146 F HN -0.050 nan 8.300 nan 0.000 0.474 147 T N 2.645 117.323 114.554 0.206 0.000 2.823 147 T HA 0.619 4.958 4.350 -0.017 0.000 0.279 147 T C -0.596 174.172 174.700 0.115 0.000 0.998 147 T CA -0.552 61.614 62.100 0.110 0.000 0.994 147 T CB 0.746 69.665 68.868 0.085 0.000 0.960 147 T HN 0.357 nan 8.240 nan 0.000 0.448 148 M N 3.049 122.686 119.600 0.060 0.000 2.364 148 M HA 0.414 4.884 4.480 -0.017 0.000 0.334 148 M C -0.255 176.133 176.300 0.148 0.000 1.107 148 M CA -0.672 54.651 55.300 0.040 0.000 0.988 148 M CB 2.031 34.526 32.600 -0.175 0.000 1.673 148 M HN 0.559 nan 8.290 nan 0.000 0.441 149 E N 2.296 122.641 120.200 0.242 0.000 2.155 149 E HA 0.365 4.705 4.350 -0.017 0.000 0.264 149 E C -1.150 175.652 176.600 0.336 0.000 0.886 149 E CA -0.420 56.126 56.400 0.243 0.000 0.752 149 E CB 1.435 31.237 29.700 0.169 0.000 1.133 149 E HN 0.619 nan 8.360 nan 0.000 0.414 150 S N 2.215 118.083 115.700 0.281 0.000 2.560 150 S HA 0.155 4.615 4.470 -0.017 0.000 0.284 150 S C 0.007 174.615 174.600 0.014 0.000 1.327 150 S CA -0.455 57.778 58.200 0.056 0.000 1.055 150 S CB 1.092 64.298 63.200 0.010 0.000 0.868 150 S HN 0.406 nan 8.310 nan 0.000 0.506 151 V N 0.000 119.881 119.914 -0.055 0.000 2.409 151 V HA 0.000 4.110 4.120 -0.017 0.000 0.244 151 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 151 V CB 0.000 31.838 31.823 0.026 0.000 1.184 151 V HN 0.000 nan 8.190 nan 0.000 0.556