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 1wol_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRVEDWIKQ AERDLEEARY AKSGGYYELA CFLSQQCAEK AVKGLLQFQG DATA SEQUENCE IEKRGHSISH LLTNPPADIL QcATFLDKQY TPSRYPDVYY EGAPYEYYTE DATA SEQUENCE RDADECINcA IRILNWVKGQ IK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 K N 1.351 121.693 120.400 -0.096 0.000 2.508 2 K HA 0.711 5.034 4.320 0.005 0.000 0.260 2 K C -1.300 175.283 176.600 -0.027 0.000 0.949 2 K CA -1.113 55.063 56.287 -0.186 0.000 0.834 2 K CB 3.216 35.357 32.500 -0.598 0.000 1.365 2 K HN 0.563 nan 8.250 nan 0.000 0.437 3 R N 0.330 120.824 120.500 -0.010 0.000 2.553 3 R HA 0.246 4.589 4.340 0.005 0.000 0.263 3 R C 1.215 177.645 176.300 0.215 0.000 1.066 3 R CA -0.532 55.626 56.100 0.096 0.000 1.135 3 R CB 1.014 31.351 30.300 0.062 0.000 1.148 3 R HN 0.308 nan 8.270 nan 0.000 0.558 4 V N 1.772 121.848 119.914 0.270 0.000 2.332 4 V HA -0.287 3.835 4.120 0.005 0.000 0.248 4 V C 2.212 178.458 176.094 0.254 0.000 1.055 4 V CA 2.330 64.835 62.300 0.343 0.000 1.038 4 V CB -0.730 31.256 31.823 0.271 0.000 0.651 4 V HN 0.853 nan 8.190 nan 0.000 0.450 5 E N -0.276 120.014 120.200 0.150 0.000 2.204 5 E HA -0.257 4.095 4.350 0.005 0.000 0.195 5 E C 1.511 178.158 176.600 0.079 0.000 0.990 5 E CA 1.558 58.015 56.400 0.095 0.000 0.821 5 E CB -0.379 29.357 29.700 0.059 0.000 0.750 5 E HN 0.560 nan 8.360 nan 0.000 0.477 6 D N 0.741 121.169 120.400 0.048 0.000 2.123 6 D HA -0.115 4.528 4.640 0.005 0.000 0.200 6 D C 1.538 177.830 176.300 -0.013 0.000 0.976 6 D CA 0.906 54.879 54.000 -0.044 0.000 0.831 6 D CB -0.408 40.285 40.800 -0.178 0.000 0.974 6 D HN 0.374 nan 8.370 nan 0.000 0.469 7 W N 1.096 122.410 121.300 0.023 0.000 2.335 7 W HA -0.138 4.524 4.660 0.004 0.000 0.311 7 W C 2.244 178.773 176.519 0.017 0.000 1.213 7 W CA 0.036 57.395 57.345 0.024 0.000 1.274 7 W CB -0.232 29.246 29.460 0.031 0.000 1.148 7 W HN -0.053 nan 8.180 nan 0.000 0.498 8 I N 0.607 121.328 120.570 0.252 0.000 2.252 8 I HA -0.227 3.946 4.170 0.005 0.000 0.245 8 I C 2.047 178.221 176.117 0.095 0.000 1.102 8 I CA 1.526 62.908 61.300 0.138 0.000 1.385 8 I CB -1.540 36.508 38.000 0.080 0.000 1.064 8 I HN 0.089 nan 8.210 nan 0.000 0.414 9 K N 0.404 120.847 120.400 0.071 0.000 2.057 9 K HA -0.188 4.135 4.320 0.005 0.000 0.207 9 K C 2.099 178.725 176.600 0.043 0.000 1.049 9 K CA 1.225 57.536 56.287 0.040 0.000 0.931 9 K CB -0.136 32.373 32.500 0.015 0.000 0.714 9 K HN 0.424 nan 8.250 nan 0.000 0.440 10 Q N -0.100 119.731 119.800 0.052 0.000 2.135 10 Q HA -0.152 4.190 4.340 0.005 0.000 0.204 10 Q C 2.115 178.161 176.000 0.076 0.000 0.981 10 Q CA 1.507 57.341 55.803 0.051 0.000 0.856 10 Q CB -0.124 28.649 28.738 0.059 0.000 0.902 10 Q HN 0.336 nan 8.270 nan 0.000 0.425 11 A N 1.104 123.988 122.820 0.106 0.000 1.929 11 A HA -0.181 4.142 4.320 0.005 0.000 0.216 11 A C 1.783 179.407 177.584 0.066 0.000 1.176 11 A CA 1.129 53.221 52.037 0.092 0.000 0.628 11 A CB -0.264 18.799 19.000 0.105 0.000 0.816 11 A HN 0.302 nan 8.150 nan 0.000 0.444 12 E N -0.814 119.420 120.200 0.057 0.000 2.110 12 E HA -0.208 4.145 4.350 0.005 0.000 0.193 12 E C 2.243 178.867 176.600 0.040 0.000 0.988 12 E CA 1.210 57.637 56.400 0.045 0.000 0.804 12 E CB -0.102 29.619 29.700 0.036 0.000 0.745 12 E HN 0.459 nan 8.360 nan 0.000 0.458 13 R N 1.319 121.840 120.500 0.036 0.000 2.090 13 R HA -0.097 4.245 4.340 0.005 0.000 0.228 13 R C 1.556 177.880 176.300 0.040 0.000 1.110 13 R CA 1.396 57.512 56.100 0.027 0.000 0.973 13 R CB -0.156 30.154 30.300 0.017 0.000 0.869 13 R HN 0.039 nan 8.270 nan 0.000 0.440 14 D N 0.224 120.653 120.400 0.047 0.000 2.123 14 D HA -0.174 4.469 4.640 0.005 0.000 0.196 14 D C 1.772 178.111 176.300 0.065 0.000 0.992 14 D CA 1.192 55.224 54.000 0.053 0.000 0.833 14 D CB -0.283 40.539 40.800 0.037 0.000 0.954 14 D HN 0.179 nan 8.370 nan 0.000 0.455 15 L N 1.319 122.580 121.223 0.062 0.000 2.017 15 L HA -0.155 4.188 4.340 0.005 0.000 0.208 15 L C 2.127 179.046 176.870 0.082 0.000 1.073 15 L CA 1.895 56.778 54.840 0.071 0.000 0.745 15 L CB -0.625 41.472 42.059 0.063 0.000 0.894 15 L HN -0.006 nan 8.230 nan 0.000 0.432 16 E N -0.546 119.695 120.200 0.068 0.000 2.085 16 E HA -0.277 4.075 4.350 0.005 0.000 0.194 16 E C 1.996 178.659 176.600 0.105 0.000 0.994 16 E CA 1.717 58.159 56.400 0.071 0.000 0.801 16 E CB -0.144 29.575 29.700 0.032 0.000 0.743 16 E HN 0.690 nan 8.360 nan 0.000 0.453 17 E N -0.197 120.063 120.200 0.100 0.000 2.152 17 E HA -0.134 4.219 4.350 0.005 0.000 0.192 17 E C 1.963 178.687 176.600 0.208 0.000 0.983 17 E CA 0.650 57.145 56.400 0.158 0.000 0.818 17 E CB -0.041 29.730 29.700 0.119 0.000 0.758 17 E HN 0.362 nan 8.360 nan 0.000 0.467 18 A N 1.562 124.479 122.820 0.160 0.000 1.902 18 A HA -0.192 4.130 4.320 0.005 0.000 0.217 18 A C 2.043 179.733 177.584 0.177 0.000 1.181 18 A CA 1.206 53.342 52.037 0.165 0.000 0.623 18 A CB -0.333 18.746 19.000 0.133 0.000 0.818 18 A HN 0.079 nan 8.150 nan 0.000 0.443 19 R N -2.160 118.440 120.500 0.165 0.000 2.081 19 R HA -0.158 4.185 4.340 0.005 0.000 0.235 19 R C 2.176 178.594 176.300 0.197 0.000 1.131 19 R CA 1.680 57.877 56.100 0.162 0.000 0.960 19 R CB -0.569 29.813 30.300 0.138 0.000 0.856 19 R HN 0.736 nan 8.270 nan 0.000 0.436 20 Y N 1.240 121.590 120.300 0.084 0.000 2.181 20 Y HA -0.253 4.298 4.550 0.001 0.000 0.288 20 Y C 2.395 178.362 175.900 0.112 0.000 1.146 20 Y CA 1.458 59.607 58.100 0.082 0.000 1.164 20 Y CB -0.121 38.380 38.460 0.069 0.000 0.982 20 Y HN 0.080 nan 8.280 nan 0.000 0.515 21 A N 0.530 123.449 122.820 0.165 0.000 1.902 21 A HA -0.232 4.091 4.320 0.005 0.000 0.217 21 A C 2.251 179.877 177.584 0.070 0.000 1.181 21 A CA 1.907 54.024 52.037 0.132 0.000 0.623 21 A CB -0.774 18.339 19.000 0.189 0.000 0.818 21 A HN 0.552 nan 8.150 nan 0.000 0.443 22 K N -0.327 120.147 120.400 0.124 0.000 2.057 22 K HA -0.143 4.179 4.320 0.005 0.000 0.207 22 K C 2.220 178.862 176.600 0.069 0.000 1.049 22 K CA 1.648 58.050 56.287 0.192 0.000 0.931 22 K CB -0.274 32.365 32.500 0.232 0.000 0.714 22 K HN 0.376 nan 8.250 nan 0.000 0.440 23 S N -0.451 115.248 115.700 -0.001 0.000 2.419 23 S HA -0.073 4.400 4.470 0.005 0.000 0.233 23 S C 1.701 176.185 174.600 -0.194 0.000 1.016 23 S CA 1.356 59.516 58.200 -0.067 0.000 0.974 23 S CB -0.326 62.844 63.200 -0.050 0.000 0.786 23 S HN 0.591 nan 8.310 nan 0.000 0.492 24 G N -0.949 107.657 108.800 -0.324 0.000 2.985 24 G HA2 0.389 4.352 3.960 0.005 0.000 0.209 24 G HA3 0.389 4.352 3.960 0.005 0.000 0.209 24 G C 0.994 175.321 174.900 -0.955 0.000 1.165 24 G CA 0.322 45.100 45.100 -0.536 0.000 0.776 24 G HN 1.124 nan 8.290 nan 0.000 0.541 25 G N -0.870 107.478 108.800 -0.753 0.000 2.141 25 G HA2 -0.288 3.675 3.960 0.005 0.000 0.242 25 G HA3 -0.288 3.675 3.960 0.005 0.000 0.242 25 G C 0.148 174.254 174.900 -1.322 0.000 0.982 25 G CA 0.110 44.570 45.100 -1.066 0.000 0.662 25 G HN 0.516 nan 8.290 nan 0.000 0.527 26 Y N 0.788 120.741 120.300 -0.579 0.000 2.817 26 Y HA 0.482 5.034 4.550 0.004 0.000 0.339 26 Y C 1.630 177.396 175.900 -0.223 0.000 1.281 26 Y CA -0.894 56.980 58.100 -0.376 0.000 1.564 26 Y CB -0.195 38.126 38.460 -0.232 0.000 1.628 26 Y HN 0.332 nan 8.280 nan 0.000 0.489 27 Y N 0.213 120.583 120.300 0.117 0.000 2.314 27 Y HA -0.219 4.333 4.550 0.004 0.000 0.293 27 Y C 2.372 178.277 175.900 0.008 0.000 1.129 27 Y CA 0.639 58.808 58.100 0.115 0.000 1.201 27 Y CB 0.205 38.777 38.460 0.186 0.000 0.999 27 Y HN 0.484 nan 8.280 nan 0.000 0.541 28 E N 1.184 121.321 120.200 -0.106 0.000 2.150 28 E HA -0.199 4.153 4.350 0.005 0.000 0.193 28 E C 1.970 178.462 176.600 -0.181 0.000 0.985 28 E CA 1.029 57.036 56.400 -0.655 0.000 0.814 28 E CB -0.624 28.602 29.700 -0.791 0.000 0.752 28 E HN 0.468 nan 8.360 nan 0.000 0.466 29 L N 1.485 122.695 121.223 -0.022 0.000 2.027 29 L HA 0.039 4.382 4.340 0.005 0.000 0.206 29 L C 2.602 179.580 176.870 0.180 0.000 1.074 29 L CA 2.336 57.224 54.840 0.080 0.000 0.745 29 L CB -1.121 40.955 42.059 0.029 0.000 0.898 29 L HN 0.168 nan 8.230 nan 0.000 0.433 30 A N -1.360 121.566 122.820 0.177 0.000 1.948 30 A HA -0.274 4.049 4.320 0.005 0.000 0.220 30 A C 2.400 180.098 177.584 0.191 0.000 1.177 30 A CA 2.031 54.188 52.037 0.200 0.000 0.636 30 A CB -1.516 17.630 19.000 0.242 0.000 0.815 30 A HN 0.643 nan 8.150 nan 0.000 0.449 31 C N -2.348 117.066 119.300 0.191 0.000 2.466 31 C HA 0.007 4.470 4.460 0.005 0.000 0.278 31 C C 2.381 177.467 174.990 0.159 0.000 1.288 31 C CA 0.772 59.903 59.018 0.189 0.000 1.722 31 C CB -1.544 26.349 27.740 0.257 0.000 2.017 31 C HN 0.712 nan 8.230 nan 0.000 0.488 32 F N 1.446 121.420 119.950 0.041 0.000 2.134 32 F HA -0.107 4.422 4.527 0.004 0.000 0.299 32 F C 2.017 177.848 175.800 0.052 0.000 1.097 32 F CA 1.606 59.635 58.000 0.048 0.000 1.264 32 F CB -0.444 38.580 39.000 0.039 0.000 1.001 32 F HN 0.099 nan 8.300 nan 0.000 0.479 33 L N -0.722 120.542 121.223 0.069 0.000 2.201 33 L HA -0.172 4.171 4.340 0.005 0.000 0.212 33 L C 2.441 179.285 176.870 -0.043 0.000 1.105 33 L CA 1.069 55.898 54.840 -0.017 0.000 0.775 33 L CB -0.708 41.435 42.059 0.140 0.000 0.913 33 L HN 0.087 nan 8.230 nan 0.000 0.440 34 S N -0.770 114.937 115.700 0.011 0.000 2.368 34 S HA -0.223 4.250 4.470 0.005 0.000 0.224 34 S C 1.895 176.478 174.600 -0.028 0.000 1.029 34 S CA 1.030 59.246 58.200 0.027 0.000 0.988 34 S CB -0.162 63.090 63.200 0.086 0.000 0.838 34 S HN 0.449 nan 8.310 nan 0.000 0.462 35 Q N 0.693 120.434 119.800 -0.097 0.000 2.119 35 Q HA -0.149 4.194 4.340 0.005 0.000 0.201 35 Q C 1.965 177.865 176.000 -0.165 0.000 0.972 35 Q CA 1.013 56.737 55.803 -0.131 0.000 0.847 35 Q CB -0.080 28.555 28.738 -0.171 0.000 0.903 35 Q HN 0.463 nan 8.270 nan 0.000 0.433 36 Q N 0.070 119.702 119.800 -0.280 0.000 2.084 36 Q HA -0.172 4.171 4.340 0.005 0.000 0.202 36 Q C 2.360 178.328 176.000 -0.054 0.000 0.978 36 Q CA 1.305 56.984 55.803 -0.207 0.000 0.844 36 Q CB -0.928 27.641 28.738 -0.282 0.000 0.898 36 Q HN 0.507 nan 8.270 nan 0.000 0.426 37 C N 0.790 120.072 119.300 -0.029 0.000 2.393 37 C HA -0.159 4.304 4.460 0.005 0.000 0.276 37 C C 2.899 177.915 174.990 0.042 0.000 1.215 37 C CA 1.426 60.461 59.018 0.027 0.000 1.743 37 C CB -1.093 26.668 27.740 0.036 0.000 2.044 37 C HN 0.579 nan 8.230 nan 0.000 0.464 38 A N -0.239 122.597 122.820 0.026 0.000 1.877 38 A HA -0.203 4.119 4.320 0.005 0.000 0.216 38 A C 2.238 179.842 177.584 0.034 0.000 1.186 38 A CA 1.928 53.988 52.037 0.040 0.000 0.620 38 A CB -1.006 18.011 19.000 0.028 0.000 0.822 38 A HN 0.828 nan 8.150 nan 0.000 0.443 39 E N -0.399 119.811 120.200 0.017 0.000 2.058 39 E HA -0.262 4.091 4.350 0.005 0.000 0.194 39 E C 1.836 178.457 176.600 0.034 0.000 0.997 39 E CA 1.518 57.932 56.400 0.024 0.000 0.801 39 E CB -0.042 29.683 29.700 0.041 0.000 0.746 39 E HN 0.313 nan 8.360 nan 0.000 0.450 40 K N 0.565 121.032 120.400 0.111 0.000 2.057 40 K HA -0.062 4.261 4.320 0.005 0.000 0.207 40 K C 1.876 178.549 176.600 0.122 0.000 1.049 40 K CA 1.290 57.720 56.287 0.240 0.000 0.931 40 K CB -0.838 31.858 32.500 0.326 0.000 0.714 40 K HN 0.231 nan 8.250 nan 0.000 0.440 41 A N 0.490 123.361 122.820 0.085 0.000 1.908 41 A HA -0.139 4.184 4.320 0.005 0.000 0.218 41 A C 2.418 179.990 177.584 -0.019 0.000 1.181 41 A CA 1.878 53.946 52.037 0.052 0.000 0.627 41 A CB -0.772 18.273 19.000 0.075 0.000 0.818 41 A HN 0.066 nan 8.150 nan 0.000 0.445 42 V N -0.158 119.746 119.914 -0.018 0.000 2.515 42 V HA -0.211 3.911 4.120 0.005 0.000 0.250 42 V C 2.381 178.359 176.094 -0.193 0.000 1.058 42 V CA 2.213 64.496 62.300 -0.028 0.000 1.064 42 V CB -0.571 31.271 31.823 0.032 0.000 0.675 42 V HN 0.531 nan 8.190 nan 0.000 0.461 43 K N 0.116 120.287 120.400 -0.383 0.000 2.217 43 K HA -0.040 4.283 4.320 0.005 0.000 0.202 43 K C 2.214 178.227 176.600 -0.977 0.000 1.051 43 K CA 1.097 56.898 56.287 -0.809 0.000 0.952 43 K CB -0.463 31.154 32.500 -1.472 0.000 0.736 43 K HN 0.550 nan 8.250 nan 0.000 0.453 44 G N 1.616 110.000 108.800 -0.693 0.000 2.421 44 G HA2 -0.256 3.707 3.960 0.005 0.000 0.216 44 G HA3 -0.256 3.707 3.960 0.005 0.000 0.216 44 G C 1.404 176.224 174.900 -0.132 0.000 1.171 44 G CA 0.562 45.481 45.100 -0.302 0.000 0.775 44 G HN 0.177 nan 8.290 nan 0.000 0.543 45 L N -0.045 121.099 121.223 -0.131 0.000 2.046 45 L HA 0.059 4.402 4.340 0.005 0.000 0.208 45 L C 2.552 179.419 176.870 -0.005 0.000 1.077 45 L CA 1.362 56.161 54.840 -0.068 0.000 0.747 45 L CB -0.496 41.495 42.059 -0.114 0.000 0.896 45 L HN 0.106 nan 8.230 nan 0.000 0.432 46 L N -0.508 120.663 121.223 -0.086 0.000 2.083 46 L HA -0.218 4.125 4.340 0.005 0.000 0.209 46 L C 2.663 179.508 176.870 -0.041 0.000 1.083 46 L CA 1.860 56.661 54.840 -0.064 0.000 0.752 46 L CB -1.089 40.900 42.059 -0.117 0.000 0.899 46 L HN 0.510 nan 8.230 nan 0.000 0.433 47 Q N -1.542 118.217 119.800 -0.068 0.000 2.119 47 Q HA -0.243 4.100 4.340 0.005 0.000 0.201 47 Q C 2.264 178.307 176.000 0.072 0.000 0.972 47 Q CA 1.460 57.272 55.803 0.016 0.000 0.847 47 Q CB -0.203 28.585 28.738 0.083 0.000 0.903 47 Q HN 0.436 nan 8.270 nan 0.000 0.433 48 F N 1.004 120.928 119.950 -0.042 0.000 2.216 48 F HA -0.138 4.392 4.527 0.005 0.000 0.300 48 F C 1.705 177.482 175.800 -0.038 0.000 1.085 48 F CA 1.403 59.385 58.000 -0.030 0.000 1.326 48 F CB 0.169 39.141 39.000 -0.047 0.000 1.027 48 F HN 0.101 nan 8.300 nan 0.000 0.497 49 Q N -0.013 119.814 119.800 0.044 0.000 2.425 49 Q HA 0.163 4.505 4.340 0.005 0.000 0.204 49 Q C 1.468 177.414 176.000 -0.090 0.000 0.933 49 Q CA 0.480 56.259 55.803 -0.041 0.000 0.939 49 Q CB 0.081 28.846 28.738 0.043 0.000 1.044 49 Q HN 0.542 nan 8.270 nan 0.000 0.513 50 G N 1.768 110.519 108.800 -0.081 0.000 2.225 50 G HA2 -0.218 3.744 3.960 0.005 0.000 0.267 50 G HA3 -0.218 3.744 3.960 0.005 0.000 0.267 50 G C 0.156 175.034 174.900 -0.037 0.000 1.024 50 G CA 0.075 45.138 45.100 -0.061 0.000 0.784 50 G HN 0.291 nan 8.290 nan 0.000 0.507 51 I N 0.678 121.232 120.570 -0.027 0.000 3.004 51 I HA 0.245 4.418 4.170 0.005 0.000 0.328 51 I C 0.317 176.423 176.117 -0.020 0.000 1.296 51 I CA -1.577 59.712 61.300 -0.018 0.000 1.005 51 I CB 0.058 38.053 38.000 -0.008 0.000 1.928 51 I HN -0.013 nan 8.210 nan 0.000 0.545 52 E N 3.450 123.638 120.200 -0.019 0.000 2.606 52 E HA 0.061 4.414 4.350 0.005 0.000 0.248 52 E C 0.072 176.659 176.600 -0.022 0.000 1.005 52 E CA 0.530 56.918 56.400 -0.021 0.000 0.946 52 E CB 0.472 30.168 29.700 -0.006 0.000 0.928 52 E HN 0.430 nan 8.360 nan 0.000 0.494 53 K N 3.071 123.452 120.400 -0.033 0.000 2.433 53 K HA 0.631 4.954 4.320 0.005 0.000 0.252 53 K C 0.109 176.683 176.600 -0.044 0.000 1.015 53 K CA -0.980 55.288 56.287 -0.031 0.000 0.860 53 K CB 2.454 34.941 32.500 -0.022 0.000 1.359 53 K HN 0.172 nan 8.250 nan 0.000 0.452 54 R N -0.236 120.236 120.500 -0.046 0.000 2.855 54 R HA 0.741 5.084 4.340 0.005 0.000 0.266 54 R C -0.573 175.676 176.300 -0.085 0.000 1.034 54 R CA -0.891 55.165 56.100 -0.073 0.000 0.944 54 R CB 2.146 32.409 30.300 -0.060 0.000 1.219 54 R HN 0.916 nan 8.270 nan 0.000 0.474 55 G N -0.076 108.619 108.800 -0.175 0.000 2.371 55 G HA2 -0.101 3.862 3.960 0.005 0.000 0.663 55 G HA3 -0.101 3.862 3.960 0.005 0.000 0.663 55 G C -0.914 173.801 174.900 -0.308 0.000 1.311 55 G CA -0.777 44.218 45.100 -0.174 0.000 0.985 55 G HN 0.762 nan 8.290 nan 0.000 0.566 56 H N -0.560 118.536 119.070 0.043 0.000 2.784 56 H HA 0.498 5.057 4.556 0.005 0.000 0.273 56 H C 1.261 176.582 175.328 -0.011 0.000 1.112 56 H CA 0.567 56.624 56.048 0.014 0.000 1.162 56 H CB 1.060 30.826 29.762 0.006 0.000 1.586 56 H HN 0.498 nan 8.280 nan 0.000 0.548 57 S N 0.728 116.478 115.700 0.083 0.000 2.474 57 S HA 0.100 4.573 4.470 0.005 0.000 0.276 57 S C 1.322 175.911 174.600 -0.018 0.000 1.227 57 S CA -0.448 57.747 58.200 -0.009 0.000 1.050 57 S CB 0.172 63.337 63.200 -0.057 0.000 0.939 57 S HN 0.339 nan 8.310 nan 0.000 0.490 58 I N 4.632 125.175 120.570 -0.044 0.000 2.315 58 I HA -0.088 4.085 4.170 0.005 0.000 0.248 58 I C 2.674 178.771 176.117 -0.034 0.000 1.117 58 I CA 0.949 62.233 61.300 -0.026 0.000 1.404 58 I CB -0.394 37.589 38.000 -0.029 0.000 1.071 58 I HN 0.699 nan 8.210 nan 0.000 0.419 59 S N -0.117 115.526 115.700 -0.094 0.000 2.399 59 S HA -0.201 4.272 4.470 0.005 0.000 0.231 59 S C 2.072 176.668 174.600 -0.007 0.000 1.022 59 S CA 1.336 59.479 58.200 -0.096 0.000 0.983 59 S CB -0.328 62.762 63.200 -0.183 0.000 0.803 59 S HN 0.451 nan 8.310 nan 0.000 0.480 60 H N 0.660 119.731 119.070 0.001 0.000 2.502 60 H HA 0.212 4.771 4.556 0.005 0.000 0.283 60 H C 1.906 177.233 175.328 -0.002 0.000 1.015 60 H CA 0.637 56.687 56.048 0.004 0.000 1.298 60 H CB -0.258 29.508 29.762 0.006 0.000 1.411 60 H HN 0.381 nan 8.280 nan 0.000 0.556 61 L N 0.317 121.605 121.223 0.109 0.000 2.217 61 L HA 0.000 4.343 4.340 0.005 0.000 0.211 61 L C 0.695 177.601 176.870 0.059 0.000 1.107 61 L CA 0.314 55.186 54.840 0.053 0.000 0.783 61 L CB -0.081 41.985 42.059 0.011 0.000 0.919 61 L HN 0.027 nan 8.230 nan 0.000 0.442 62 L N -0.638 120.628 121.223 0.072 0.000 2.439 62 L HA 0.229 4.571 4.340 0.005 0.000 0.261 62 L C -0.070 176.852 176.870 0.086 0.000 1.153 62 L CA -0.042 54.855 54.840 0.096 0.000 0.808 62 L CB 0.878 42.977 42.059 0.066 0.000 1.126 62 L HN -0.133 nan 8.230 nan 0.000 0.460 63 T N 1.568 116.185 114.554 0.106 0.000 2.892 63 T HA 0.229 4.582 4.350 0.005 0.000 0.311 63 T C -0.220 174.538 174.700 0.097 0.000 1.033 63 T CA -0.492 61.658 62.100 0.084 0.000 0.991 63 T CB 0.465 69.376 68.868 0.072 0.000 0.981 63 T HN 0.622 nan 8.240 nan 0.000 0.457 64 N N 2.304 121.045 118.700 0.068 0.000 2.727 64 N HA -0.106 4.636 4.740 0.005 0.000 0.249 64 N C -2.132 173.427 175.510 0.082 0.000 1.048 64 N CA 0.421 53.509 53.050 0.062 0.000 0.714 64 N CB -0.949 37.576 38.487 0.062 0.000 0.959 64 N HN 0.505 nan 8.380 nan 0.000 0.544 65 P HA 0.341 nan 4.420 nan 0.000 0.274 65 P C -2.325 174.926 177.300 -0.082 0.000 1.256 65 P CA -0.834 62.267 63.100 0.002 0.000 0.795 65 P CB 0.148 31.720 31.700 -0.212 0.000 1.038 66 P HA 0.045 nan 4.420 nan 0.000 0.270 66 P C 0.850 178.047 177.300 -0.172 0.000 1.223 66 P CA 0.031 63.054 63.100 -0.129 0.000 0.785 66 P CB 0.059 31.658 31.700 -0.168 0.000 0.923 67 A N 2.570 125.326 122.820 -0.108 0.000 1.892 67 A HA -0.251 4.072 4.320 0.005 0.000 0.218 67 A C 1.770 179.278 177.584 -0.127 0.000 1.188 67 A CA 2.250 54.229 52.037 -0.097 0.000 0.631 67 A CB -1.342 17.621 19.000 -0.062 0.000 0.822 67 A HN 0.736 nan 8.150 nan 0.000 0.447 68 D N -0.319 119.995 120.400 -0.144 0.000 2.178 68 D HA -0.137 4.506 4.640 0.005 0.000 0.202 68 D C 1.779 177.959 176.300 -0.200 0.000 0.974 68 D CA 1.136 55.048 54.000 -0.146 0.000 0.841 68 D CB -0.369 40.354 40.800 -0.127 0.000 0.953 68 D HN 0.380 nan 8.370 nan 0.000 0.478 69 I N 0.664 121.041 120.570 -0.323 0.000 2.233 69 I HA -0.146 4.027 4.170 0.005 0.000 0.243 69 I C 2.604 178.547 176.117 -0.289 0.000 1.093 69 I CA 0.382 61.416 61.300 -0.442 0.000 1.380 69 I CB -0.966 36.477 38.000 -0.928 0.000 1.067 69 I HN 0.057 nan 8.210 nan 0.000 0.413 70 L N 0.977 122.057 121.223 -0.239 0.000 2.079 70 L HA -0.232 4.111 4.340 0.005 0.000 0.210 70 L C 2.549 179.365 176.870 -0.090 0.000 1.081 70 L CA 1.831 56.586 54.840 -0.142 0.000 0.752 70 L CB -0.651 41.345 42.059 -0.104 0.000 0.896 70 L HN 0.269 nan 8.230 nan 0.000 0.433 71 Q N -2.001 117.747 119.800 -0.087 0.000 2.084 71 Q HA -0.220 4.123 4.340 0.005 0.000 0.202 71 Q C 2.412 178.409 176.000 -0.006 0.000 0.978 71 Q CA 2.018 57.792 55.803 -0.048 0.000 0.844 71 Q CB -0.376 28.321 28.738 -0.068 0.000 0.898 71 Q HN 0.575 nan 8.270 nan 0.000 0.426 72 c N -0.056 118.523 118.600 -0.034 0.000 2.457 72 c HA -0.003 4.570 4.570 0.005 0.000 0.278 72 c C 2.836 176.967 174.090 0.069 0.000 1.309 72 c CA 0.543 56.899 56.329 0.045 0.000 1.735 72 c CB -1.023 41.484 42.510 -0.005 0.000 1.992 72 c HN 0.629 nan 8.230 nan 0.000 0.493 73 A N 0.281 123.089 122.820 -0.020 0.000 1.877 73 A HA -0.198 4.125 4.320 0.005 0.000 0.216 73 A C 2.195 179.764 177.584 -0.026 0.000 1.186 73 A CA 2.614 54.632 52.037 -0.032 0.000 0.620 73 A CB -1.244 17.713 19.000 -0.072 0.000 0.822 73 A HN 0.538 nan 8.150 nan 0.000 0.443 74 T N -0.760 113.782 114.554 -0.020 0.000 2.720 74 T HA -0.170 4.182 4.350 0.005 0.000 0.268 74 T C 1.606 176.314 174.700 0.014 0.000 1.037 74 T CA 1.732 63.817 62.100 -0.025 0.000 1.144 74 T CB -0.405 68.457 68.868 -0.011 0.000 0.864 74 T HN 0.490 nan 8.240 nan 0.000 0.444 75 F N 1.450 121.362 119.950 -0.063 0.000 2.113 75 F HA 0.051 4.580 4.527 0.004 0.000 0.297 75 F C 1.915 177.696 175.800 -0.032 0.000 1.103 75 F CA 1.049 59.024 58.000 -0.043 0.000 1.248 75 F CB -0.475 38.505 39.000 -0.032 0.000 0.999 75 F HN 0.046 nan 8.300 nan 0.000 0.475 76 L N -0.140 121.031 121.223 -0.087 0.000 2.141 76 L HA -0.177 4.165 4.340 0.005 0.000 0.209 76 L C 1.904 178.665 176.870 -0.181 0.000 1.094 76 L CA 1.105 55.842 54.840 -0.172 0.000 0.763 76 L CB -0.755 41.287 42.059 -0.029 0.000 0.908 76 L HN 0.052 nan 8.230 nan 0.000 0.437 77 D N 0.058 120.369 120.400 -0.148 0.000 2.263 77 D HA -0.133 4.510 4.640 0.005 0.000 0.208 77 D C 1.946 178.130 176.300 -0.194 0.000 0.971 77 D CA 0.814 54.720 54.000 -0.157 0.000 0.867 77 D CB 0.070 40.772 40.800 -0.164 0.000 0.929 77 D HN 0.113 nan 8.370 nan 0.000 0.492 78 K N 0.604 120.869 120.400 -0.224 0.000 2.439 78 K HA 0.015 4.338 4.320 0.005 0.000 0.197 78 K C 0.908 177.411 176.600 -0.161 0.000 1.041 78 K CA 0.275 56.431 56.287 -0.219 0.000 0.970 78 K CB 0.011 32.366 32.500 -0.242 0.000 0.773 78 K HN 0.264 nan 8.250 nan 0.000 0.479 79 Q N -0.068 119.650 119.800 -0.137 0.000 2.317 79 Q HA 0.049 4.392 4.340 0.005 0.000 0.229 79 Q C -0.151 175.895 176.000 0.077 0.000 0.984 79 Q CA -0.746 55.066 55.803 0.015 0.000 0.911 79 Q CB -0.083 28.660 28.738 0.008 0.000 1.217 79 Q HN 0.055 nan 8.270 nan 0.000 0.501 80 Y N 1.170 121.575 120.300 0.175 0.000 2.861 80 Y HA -0.195 4.358 4.550 0.005 0.000 0.375 80 Y C -0.092 175.904 175.900 0.159 0.000 1.293 80 Y CA 1.350 59.568 58.100 0.197 0.000 1.651 80 Y CB -0.339 38.237 38.460 0.193 0.000 1.156 80 Y HN 0.484 nan 8.280 nan 0.000 0.533 81 T N 5.762 119.496 114.554 -1.368 0.000 2.660 81 T HA 0.429 4.782 4.350 0.005 0.000 0.299 81 T C -3.156 170.898 174.700 -1.078 0.000 1.763 81 T CA -0.968 60.302 62.100 -1.383 0.000 0.959 81 T CB 2.670 71.219 68.868 -0.533 0.000 1.935 81 T HN 0.288 nan 8.240 nan 0.000 0.470 82 P HA 0.316 nan 4.420 nan 0.000 0.343 82 P C 0.160 177.408 177.300 -0.087 0.000 1.736 82 P CA -0.543 62.404 63.100 -0.256 0.000 1.434 82 P CB 1.986 33.622 31.700 -0.106 0.000 1.888 83 S N 4.083 119.727 115.700 -0.093 0.000 2.354 83 S HA -0.189 4.284 4.470 0.005 0.000 0.219 83 S C 0.965 175.406 174.600 -0.266 0.000 1.035 83 S CA 1.203 59.365 58.200 -0.064 0.000 1.037 83 S CB -0.567 62.612 63.200 -0.036 0.000 0.956 83 S HN 0.461 nan 8.310 nan 0.000 0.428 84 R N -0.831 119.598 120.500 -0.120 0.000 2.549 84 R HA 0.479 4.822 4.340 0.005 0.000 0.399 84 R C -1.042 175.381 176.300 0.205 0.000 0.964 84 R CA -0.268 55.817 56.100 -0.024 0.000 1.173 84 R CB 0.267 30.562 30.300 -0.008 0.000 1.535 84 R HN 0.552 nan 8.270 nan 0.000 0.551 85 Y N 0.184 120.497 120.300 0.021 0.000 2.376 85 Y HA 0.356 4.909 4.550 0.005 0.000 0.321 85 Y C -2.806 173.085 175.900 -0.015 0.000 1.189 85 Y CA -2.456 55.658 58.100 0.023 0.000 1.069 85 Y CB 2.036 40.508 38.460 0.020 0.000 1.292 85 Y HN -0.096 nan 8.280 nan 0.000 0.430 86 P HA -0.018 nan 4.420 nan 0.000 0.254 86 P C 0.748 177.932 177.300 -0.195 0.000 1.467 86 P CA 0.945 63.572 63.100 -0.788 0.000 1.281 86 P CB 0.176 31.546 31.700 -0.550 0.000 1.754 87 D N 2.648 123.082 120.400 0.056 0.000 5.512 87 D HA -0.280 4.362 4.640 0.005 0.000 0.218 87 D C 0.383 176.795 176.300 0.187 0.000 1.637 87 D CA 1.783 55.920 54.000 0.229 0.000 0.824 87 D CB -0.461 40.478 40.800 0.232 0.000 0.855 87 D HN 0.142 nan 8.370 nan 0.000 0.741 88 V N 2.789 122.689 119.914 -0.024 0.000 2.359 88 V HA -0.079 4.044 4.120 0.005 0.000 0.283 88 V C 0.404 176.325 176.094 -0.289 0.000 1.732 88 V CA 0.504 62.694 62.300 -0.183 0.000 1.675 88 V CB -2.653 29.062 31.823 -0.180 0.000 1.395 88 V HN 0.225 nan 8.190 nan 0.000 0.465 89 Y N -0.990 119.220 120.300 -0.149 0.000 2.397 89 Y HA 0.505 5.057 4.550 0.004 0.000 0.335 89 Y C 0.120 175.922 175.900 -0.163 0.000 1.213 89 Y CA -1.723 56.298 58.100 -0.133 0.000 1.391 89 Y CB -0.015 38.466 38.460 0.035 0.000 1.293 89 Y HN 0.225 nan 8.280 nan 0.000 0.557 90 Y N 1.312 121.659 120.300 0.078 0.000 2.307 90 Y HA 0.205 4.758 4.550 0.005 0.000 0.324 90 Y C 0.654 176.551 175.900 -0.004 0.000 1.238 90 Y CA -0.982 57.064 58.100 -0.090 0.000 1.280 90 Y CB 0.772 39.197 38.460 -0.058 0.000 1.248 90 Y HN 0.563 nan 8.280 nan 0.000 0.508 91 E N 0.896 121.117 120.200 0.035 0.000 2.349 91 E HA 0.353 4.705 4.350 0.005 0.000 0.265 91 E C 0.615 177.220 176.600 0.008 0.000 1.064 91 E CA 0.571 56.988 56.400 0.029 0.000 0.886 91 E CB 1.149 30.803 29.700 -0.077 0.000 1.036 91 E HN 0.865 nan 8.360 nan 0.000 0.413 92 G N 1.584 110.434 108.800 0.083 0.000 2.512 92 G HA2 -0.201 3.762 3.960 0.005 0.000 0.254 92 G HA3 -0.201 3.762 3.960 0.005 0.000 0.254 92 G C -0.354 174.629 174.900 0.137 0.000 1.199 92 G CA -0.177 44.987 45.100 0.106 0.000 0.941 92 G HN 0.782 nan 8.290 nan 0.000 0.569 93 A N 0.963 123.864 122.820 0.135 0.000 2.310 93 A HA 0.721 5.044 4.320 0.005 0.000 0.300 93 A C -0.648 176.993 177.584 0.095 0.000 1.269 93 A CA -0.177 51.898 52.037 0.064 0.000 0.909 93 A CB 0.813 19.761 19.000 -0.086 0.000 1.144 93 A HN 0.386 nan 8.150 nan 0.000 0.540 94 P HA -0.225 nan 4.420 nan 0.000 0.216 94 P C 1.150 178.710 177.300 0.433 0.000 1.150 94 P CA 1.736 65.103 63.100 0.445 0.000 0.837 94 P CB -0.157 31.824 31.700 0.469 0.000 0.786 95 Y N -0.017 120.431 120.300 0.248 0.000 2.403 95 Y HA -0.066 4.487 4.550 0.005 0.000 0.291 95 Y C 1.602 177.581 175.900 0.132 0.000 1.143 95 Y CA 0.854 59.057 58.100 0.171 0.000 1.257 95 Y CB -1.751 36.723 38.460 0.024 0.000 0.984 95 Y HN 0.022 nan 8.280 nan 0.000 0.550 96 E N -0.484 119.280 120.200 -0.728 0.000 2.409 96 E HA -0.135 4.218 4.350 0.005 0.000 0.198 96 E C 0.394 176.555 176.600 -0.732 0.000 1.024 96 E CA 0.923 56.841 56.400 -0.804 0.000 0.861 96 E CB -0.205 28.805 29.700 -1.150 0.000 0.788 96 E HN 0.724 nan 8.360 nan 0.000 0.521 97 Y N -1.713 118.474 120.300 -0.188 0.000 2.531 97 Y HA 0.155 4.708 4.550 0.006 0.000 0.249 97 Y C 0.022 175.743 175.900 -0.299 0.000 1.168 97 Y CA -0.488 57.366 58.100 -0.409 0.000 1.226 97 Y CB 0.407 38.274 38.460 -0.988 0.000 1.177 97 Y HN -0.080 nan 8.280 nan 0.000 0.527 98 Y N 0.778 121.118 120.300 0.066 0.000 2.354 98 Y HA 0.440 4.993 4.550 0.005 0.000 0.322 98 Y C 0.926 176.950 175.900 0.207 0.000 1.253 98 Y CA -0.881 57.348 58.100 0.215 0.000 1.272 98 Y CB 1.181 39.839 38.460 0.330 0.000 1.255 98 Y HN -0.070 nan 8.280 nan 0.000 0.500 99 T N -2.885 111.828 114.554 0.265 0.000 2.887 99 T HA 0.284 4.636 4.350 0.005 0.000 0.292 99 T C 0.673 175.119 174.700 -0.423 0.000 1.087 99 T CA -0.871 61.232 62.100 0.004 0.000 1.009 99 T CB 1.693 70.541 68.868 -0.032 0.000 1.203 99 T HN 0.712 nan 8.240 nan 0.000 0.518 100 E N 0.109 119.818 120.200 -0.820 0.000 2.110 100 E HA -0.167 4.186 4.350 0.005 0.000 0.193 100 E C 2.203 178.586 176.600 -0.363 0.000 0.988 100 E CA 0.874 56.641 56.400 -1.055 0.000 0.804 100 E CB -0.026 29.264 29.700 -0.683 0.000 0.745 100 E HN 0.630 nan 8.360 nan 0.000 0.458 101 R N 0.428 120.815 120.500 -0.189 0.000 2.105 101 R HA -0.177 4.166 4.340 0.005 0.000 0.239 101 R C 1.422 177.730 176.300 0.013 0.000 1.135 101 R CA 1.995 58.054 56.100 -0.068 0.000 0.967 101 R CB -0.073 30.203 30.300 -0.040 0.000 0.861 101 R HN 0.187 nan 8.270 nan 0.000 0.442 102 D N 0.426 120.867 120.400 0.070 0.000 2.117 102 D HA -0.119 4.524 4.640 0.005 0.000 0.198 102 D C 1.808 178.252 176.300 0.241 0.000 0.982 102 D CA 1.539 55.675 54.000 0.226 0.000 0.828 102 D CB -0.365 40.628 40.800 0.321 0.000 0.967 102 D HN 0.400 nan 8.370 nan 0.000 0.464 103 A N 1.384 124.302 122.820 0.163 0.000 1.908 103 A HA -0.215 4.108 4.320 0.005 0.000 0.218 103 A C 1.826 179.495 177.584 0.142 0.000 1.181 103 A CA 1.913 54.064 52.037 0.190 0.000 0.627 103 A CB -0.488 18.636 19.000 0.207 0.000 0.818 103 A HN 0.039 nan 8.150 nan 0.000 0.445 104 D N -0.271 120.170 120.400 0.068 0.000 2.097 104 D HA -0.130 4.513 4.640 0.005 0.000 0.195 104 D C 1.954 178.298 176.300 0.073 0.000 0.989 104 D CA 1.538 55.572 54.000 0.055 0.000 0.827 104 D CB -0.440 40.364 40.800 0.007 0.000 0.966 104 D HN 0.665 nan 8.370 nan 0.000 0.456 105 E N -0.250 120.001 120.200 0.085 0.000 2.106 105 E HA -0.121 4.232 4.350 0.005 0.000 0.192 105 E C 2.249 178.980 176.600 0.220 0.000 0.984 105 E CA 0.685 57.109 56.400 0.041 0.000 0.806 105 E CB -0.042 29.616 29.700 -0.069 0.000 0.750 105 E HN 0.257 nan 8.360 nan 0.000 0.458 106 C N 0.509 120.039 119.300 0.383 0.000 2.453 106 C HA -0.071 4.392 4.460 0.005 0.000 0.277 106 C C 2.605 177.721 174.990 0.210 0.000 1.262 106 C CA 0.216 59.462 59.018 0.381 0.000 1.718 106 C CB -0.687 27.219 27.740 0.276 0.000 2.031 106 C HN 0.388 nan 8.230 nan 0.000 0.480 107 I N 1.598 122.265 120.570 0.162 0.000 2.179 107 I HA -0.211 3.962 4.170 0.005 0.000 0.242 107 I C 2.101 178.275 176.117 0.095 0.000 1.088 107 I CA 1.505 62.877 61.300 0.119 0.000 1.357 107 I CB -0.515 37.552 38.000 0.112 0.000 1.051 107 I HN 0.397 nan 8.210 nan 0.000 0.409 108 N N 0.079 118.827 118.700 0.080 0.000 2.244 108 N HA -0.140 4.603 4.740 0.005 0.000 0.183 108 N C 1.812 177.349 175.510 0.045 0.000 1.016 108 N CA 1.134 54.213 53.050 0.048 0.000 0.866 108 N CB -0.639 37.859 38.487 0.019 0.000 0.980 108 N HN 0.380 nan 8.380 nan 0.000 0.430 109 c N 0.617 119.258 118.600 0.069 0.000 2.440 109 c HA 0.094 4.667 4.570 0.005 0.000 0.278 109 c C 2.806 176.940 174.090 0.074 0.000 1.295 109 c CA 0.538 56.909 56.329 0.070 0.000 1.738 109 c CB -1.133 41.471 42.510 0.157 0.000 1.987 109 c HN 0.485 nan 8.230 nan 0.000 0.492 110 A N 0.332 123.206 122.820 0.090 0.000 1.940 110 A HA -0.153 4.170 4.320 0.005 0.000 0.219 110 A C 1.980 179.606 177.584 0.071 0.000 1.176 110 A CA 1.654 53.736 52.037 0.075 0.000 0.631 110 A CB -0.579 18.465 19.000 0.073 0.000 0.814 110 A HN 0.611 nan 8.150 nan 0.000 0.446 111 I N -1.190 119.420 120.570 0.067 0.000 2.315 111 I HA -0.229 3.943 4.170 0.005 0.000 0.248 111 I C 2.680 178.838 176.117 0.067 0.000 1.117 111 I CA 1.603 62.941 61.300 0.063 0.000 1.404 111 I CB -0.244 37.788 38.000 0.054 0.000 1.071 111 I HN 0.400 nan 8.210 nan 0.000 0.419 112 R N 1.519 122.052 120.500 0.056 0.000 2.073 112 R HA -0.160 4.183 4.340 0.005 0.000 0.234 112 R C 2.247 178.604 176.300 0.096 0.000 1.134 112 R CA 1.719 57.850 56.100 0.053 0.000 0.952 112 R CB -0.259 30.043 30.300 0.004 0.000 0.850 112 R HN 0.268 nan 8.270 nan 0.000 0.433 113 I N 0.591 121.212 120.570 0.086 0.000 2.252 113 I HA -0.224 3.949 4.170 0.005 0.000 0.245 113 I C 2.224 178.475 176.117 0.223 0.000 1.102 113 I CA 0.578 61.971 61.300 0.156 0.000 1.385 113 I CB -0.243 37.811 38.000 0.089 0.000 1.064 113 I HN 0.262 nan 8.210 nan 0.000 0.414 114 L N 1.112 122.418 121.223 0.139 0.000 2.083 114 L HA -0.177 4.165 4.340 0.005 0.000 0.209 114 L C 2.055 178.985 176.870 0.100 0.000 1.083 114 L CA 1.944 56.849 54.840 0.108 0.000 0.752 114 L CB -0.807 41.299 42.059 0.078 0.000 0.899 114 L HN 0.191 nan 8.230 nan 0.000 0.433 115 N N -1.198 117.571 118.700 0.115 0.000 2.270 115 N HA -0.203 4.540 4.740 0.005 0.000 0.181 115 N C 1.499 177.084 175.510 0.125 0.000 1.016 115 N CA 1.435 54.540 53.050 0.090 0.000 0.870 115 N CB -0.595 37.946 38.487 0.089 0.000 0.979 115 N HN 0.648 nan 8.380 nan 0.000 0.431 116 W N 1.663 122.951 121.300 -0.020 0.000 2.388 116 W HA -0.052 4.611 4.660 0.004 0.000 0.294 116 W C 1.734 178.228 176.519 -0.041 0.000 1.212 116 W CA 0.743 58.073 57.345 -0.025 0.000 1.271 116 W CB -0.276 29.173 29.460 -0.017 0.000 1.126 116 W HN -0.244 nan 8.180 nan 0.000 0.535 117 V N 1.468 121.379 119.914 -0.005 0.000 2.358 117 V HA -0.285 3.837 4.120 0.005 0.000 0.246 117 V C 2.320 178.248 176.094 -0.277 0.000 1.047 117 V CA 2.295 64.437 62.300 -0.264 0.000 1.035 117 V CB -0.841 30.956 31.823 -0.044 0.000 0.658 117 V HN 0.113 nan 8.190 nan 0.000 0.452 118 K N 0.283 120.593 120.400 -0.149 0.000 2.152 118 K HA -0.128 4.195 4.320 0.005 0.000 0.206 118 K C 2.140 178.617 176.600 -0.205 0.000 1.048 118 K CA 1.401 57.595 56.287 -0.155 0.000 0.933 118 K CB -0.578 31.878 32.500 -0.074 0.000 0.721 118 K HN 0.567 nan 8.250 nan 0.000 0.447 119 G N 0.751 109.431 108.800 -0.201 0.000 2.471 119 G HA2 -0.234 3.729 3.960 0.005 0.000 0.219 119 G HA3 -0.234 3.729 3.960 0.005 0.000 0.219 119 G C 1.174 175.913 174.900 -0.268 0.000 1.125 119 G CA 0.348 45.333 45.100 -0.191 0.000 0.775 119 G HN 0.334 nan 8.290 nan 0.000 0.548 120 Q N -0.788 118.777 119.800 -0.392 0.000 2.356 120 Q HA 0.313 4.656 4.340 0.005 0.000 0.205 120 Q C 0.374 176.055 176.000 -0.531 0.000 0.901 120 Q CA -0.168 55.388 55.803 -0.412 0.000 0.938 120 Q CB 0.699 29.126 28.738 -0.517 0.000 1.081 120 Q HN 0.393 nan 8.270 nan 0.000 0.517 121 I N 2.412 122.591 120.570 -0.652 0.000 2.268 121 I HA 0.101 4.274 4.170 0.005 0.000 0.290 121 I C -0.631 175.126 176.117 -0.599 0.000 1.125 121 I CA -0.227 60.367 61.300 -1.176 0.000 1.236 121 I CB 0.014 37.494 38.000 -0.866 0.000 1.469 121 I HN 0.022 nan 8.210 nan 0.000 0.512 122 K N 0.000 120.154 120.400 -0.409 0.000 2.780 122 K HA 0.000 4.323 4.320 0.005 0.000 0.191 122 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 122 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543