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 3kx8_1_C DATA FIRST_RESID 6 DATA SEQUENCE RVGERFTHDF VVPPHKTVRH LYPESPEFAE FPEVFATGFX VGLXEWACVR DATA SEQUENCE AXAPYLEPGE GSLGTAICVT HTAATPPGLT VTVTAELRSV EGRRLSWRVS DATA SEQUENCE AHDGVDEIGS GTHERAVIHL EKFNAKVRQK TP 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.227 176.300 -0.122 0.000 0.893 6 R CA 0.000 56.033 56.100 -0.111 0.000 0.921 6 R CB 0.000 30.267 30.300 -0.056 0.000 0.687 7 V N 1.632 121.465 119.914 -0.135 0.000 2.644 7 V HA 0.378 4.498 4.120 -0.000 0.000 0.305 7 V C 2.021 178.067 176.094 -0.079 0.000 1.053 7 V CA 2.396 64.615 62.300 -0.135 0.000 1.186 7 V CB 0.680 32.428 31.823 -0.125 0.000 0.895 7 V HN 2.386 nan 8.190 nan 0.000 0.490 8 G N 3.355 112.116 108.800 -0.066 0.000 2.213 8 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.236 8 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.236 8 G C 0.184 175.092 174.900 0.013 0.000 0.991 8 G CA 0.180 45.268 45.100 -0.020 0.000 0.629 8 G HN 0.960 nan 8.290 nan 0.000 0.517 9 E N 0.656 120.865 120.200 0.015 0.000 2.366 9 E HA 0.639 4.989 4.350 -0.000 0.000 0.266 9 E C 0.018 176.699 176.600 0.135 0.000 1.051 9 E CA -0.544 55.896 56.400 0.067 0.000 0.884 9 E CB 0.806 30.546 29.700 0.067 0.000 1.006 9 E HN 0.406 nan 8.360 nan 0.000 0.417 10 R N 2.345 122.940 120.500 0.158 0.000 2.599 10 R HA 0.402 4.742 4.340 -0.000 0.000 0.295 10 R C -1.415 175.039 176.300 0.257 0.000 0.963 10 R CA -0.769 55.446 56.100 0.192 0.000 0.883 10 R CB 1.486 31.852 30.300 0.110 0.000 1.171 10 R HN 0.601 nan 8.270 nan 0.000 0.450 11 F N 1.361 121.380 119.950 0.115 0.000 2.482 11 F HA 0.458 4.985 4.527 -0.000 0.000 0.331 11 F C -0.726 175.097 175.800 0.038 0.000 1.115 11 F CA -0.277 57.763 58.000 0.066 0.000 0.955 11 F CB 2.011 41.042 39.000 0.051 0.000 1.136 11 F HN 0.306 nan 8.300 nan 0.000 0.452 12 T N 4.005 118.076 114.554 -0.805 0.000 2.918 12 T HA 0.362 4.712 4.350 -0.000 0.000 0.286 12 T C -1.832 172.286 174.700 -0.970 0.000 1.026 12 T CA -0.416 61.299 62.100 -0.642 0.000 1.031 12 T CB 1.122 69.798 68.868 -0.320 0.000 1.046 12 T HN 0.646 nan 8.240 nan 0.000 0.479 13 H N 1.233 119.928 119.070 -0.625 0.000 3.149 13 H HA 0.367 4.923 4.556 -0.000 0.000 0.334 13 H C -1.561 173.602 175.328 -0.274 0.000 1.000 13 H CA -0.593 55.160 56.048 -0.493 0.000 1.415 13 H CB 0.818 30.345 29.762 -0.392 0.000 1.819 13 H HN 0.444 nan 8.280 nan 0.000 0.486 14 D N 4.189 124.306 120.400 -0.472 0.000 2.228 14 D HA 0.339 4.979 4.640 -0.000 0.000 0.247 14 D C -0.903 175.215 176.300 -0.303 0.000 0.995 14 D CA -0.188 53.624 54.000 -0.314 0.000 0.903 14 D CB 2.146 42.820 40.800 -0.209 0.000 1.205 14 D HN 0.415 nan 8.370 nan 0.000 0.459 15 F N 1.049 120.782 119.950 -0.362 0.000 2.839 15 F HA 0.163 4.690 4.527 -0.000 0.000 0.344 15 F C -1.238 174.399 175.800 -0.271 0.000 1.242 15 F CA -0.751 57.057 58.000 -0.320 0.000 1.091 15 F CB 0.990 39.803 39.000 -0.312 0.000 1.374 15 F HN 0.019 nan 8.300 nan 0.000 0.553 16 V N 6.499 125.982 119.914 -0.719 0.000 2.446 16 V HA 0.076 4.196 4.120 -0.000 0.000 0.276 16 V C 0.153 175.632 176.094 -1.025 0.000 1.030 16 V CA -0.328 61.575 62.300 -0.661 0.000 1.033 16 V CB 0.782 32.340 31.823 -0.441 0.000 0.993 16 V HN 0.503 nan 8.190 nan 0.000 0.477 17 V N 9.873 129.339 119.914 -0.747 0.000 2.450 17 V HA 0.137 4.257 4.120 -0.000 0.000 0.281 17 V C -1.423 174.371 176.094 -0.499 0.000 1.019 17 V CA -0.813 61.084 62.300 -0.672 0.000 1.062 17 V CB 0.501 31.994 31.823 -0.551 0.000 0.979 17 V HN 0.773 nan 8.190 nan 0.000 0.477 18 P HA 0.354 nan 4.420 nan 0.000 0.281 18 P C -2.388 174.684 177.300 -0.379 0.000 1.264 18 P CA -2.167 60.676 63.100 -0.429 0.000 0.824 18 P CB 1.139 32.512 31.700 -0.546 0.000 1.092 19 P HA -0.172 nan 4.420 nan 0.000 0.217 19 P C 1.185 178.315 177.300 -0.283 0.000 1.148 19 P CA 1.669 64.691 63.100 -0.131 0.000 0.828 19 P CB -0.569 31.120 31.700 -0.017 0.000 0.783 20 H N -2.021 116.788 119.070 -0.436 0.000 2.555 20 H HA 0.297 4.853 4.556 -0.000 0.000 0.283 20 H C 0.583 175.599 175.328 -0.520 0.000 1.037 20 H CA 0.329 55.847 56.048 -0.884 0.000 1.169 20 H CB -0.123 29.312 29.762 -0.545 0.000 1.375 20 H HN 0.024 nan 8.280 nan 0.000 0.582 21 K N 1.583 121.690 120.400 -0.488 0.000 2.514 21 K HA 0.087 4.407 4.320 -0.000 0.000 0.207 21 K C 0.247 176.947 176.600 0.166 0.000 1.035 21 K CA -0.086 55.916 56.287 -0.474 0.000 1.113 21 K CB 0.821 33.101 32.500 -0.367 0.000 0.846 21 K HN 0.447 nan 8.250 nan 0.000 0.491 22 T N -3.830 110.883 114.554 0.265 0.000 2.824 22 T HA 0.137 4.487 4.350 -0.000 0.000 0.277 22 T C 1.558 176.476 174.700 0.363 0.000 0.975 22 T CA -0.802 61.508 62.100 0.350 0.000 0.966 22 T CB 1.184 70.239 68.868 0.311 0.000 1.054 22 T HN -0.192 nan 8.240 nan 0.000 0.533 23 V N 1.953 121.955 119.914 0.146 0.000 2.282 23 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 23 V C 3.005 179.024 176.094 -0.125 0.000 1.057 23 V CA 2.552 64.760 62.300 -0.153 0.000 1.032 23 V CB -1.203 30.395 31.823 -0.375 0.000 0.645 23 V HN 0.981 nan 8.190 nan 0.000 0.447 24 R N -0.537 119.976 120.500 0.022 0.000 2.241 24 R HA -0.159 4.181 4.340 -0.000 0.000 0.224 24 R C 1.948 178.245 176.300 -0.005 0.000 1.101 24 R CA 1.791 57.910 56.100 0.032 0.000 0.995 24 R CB -0.656 29.645 30.300 0.001 0.000 0.870 24 R HN 0.595 nan 8.270 nan 0.000 0.463 25 H N -0.038 119.143 119.070 0.185 0.000 2.525 25 H HA 0.047 4.603 4.556 -0.000 0.000 0.275 25 H C 1.857 177.330 175.328 0.242 0.000 0.984 25 H CA 0.661 56.851 56.048 0.235 0.000 1.264 25 H CB 0.333 30.265 29.762 0.284 0.000 1.432 25 H HN 0.156 nan 8.280 nan 0.000 0.549 26 L N 0.194 121.564 121.223 0.246 0.000 2.027 26 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 26 L C 0.050 176.791 176.870 -0.215 0.000 1.074 26 L CA 1.683 56.437 54.840 -0.143 0.000 0.745 26 L CB -0.140 41.679 42.059 -0.401 0.000 0.898 26 L HN 0.041 nan 8.230 nan 0.000 0.433 27 Y N -0.836 119.526 120.300 0.103 0.000 2.787 27 Y HA 0.328 4.878 4.550 -0.000 0.000 0.352 27 Y C -1.766 174.210 175.900 0.127 0.000 1.027 27 Y CA -2.038 56.144 58.100 0.137 0.000 1.219 27 Y CB 0.614 39.189 38.460 0.192 0.000 1.110 27 Y HN 0.086 nan 8.280 nan 0.000 0.614 28 P HA -0.184 nan 4.420 nan 0.000 0.223 28 P C 1.025 178.386 177.300 0.101 0.000 1.144 28 P CA 1.324 64.480 63.100 0.094 0.000 0.783 28 P CB 0.383 32.120 31.700 0.061 0.000 0.771 29 E N -0.971 119.310 120.200 0.135 0.000 2.489 29 E HA 0.024 4.374 4.350 -0.000 0.000 0.193 29 E C 0.239 176.878 176.600 0.064 0.000 1.057 29 E CA 0.208 56.667 56.400 0.098 0.000 0.866 29 E CB -0.290 29.475 29.700 0.108 0.000 0.916 29 E HN 0.036 nan 8.360 nan 0.000 0.500 30 S N 2.077 117.825 115.700 0.080 0.000 2.410 30 S HA 0.284 4.754 4.470 -0.000 0.000 0.304 30 S C -1.910 172.690 174.600 0.001 0.000 1.095 30 S CA -1.656 56.515 58.200 -0.049 0.000 1.089 30 S CB 1.399 64.468 63.200 -0.218 0.000 0.968 30 S HN -0.187 nan 8.310 nan 0.000 0.480 31 P HA -0.012 nan 4.420 nan 0.000 0.219 31 P C 0.755 178.081 177.300 0.043 0.000 1.150 31 P CA 0.847 63.958 63.100 0.019 0.000 0.814 31 P CB 0.164 31.863 31.700 -0.002 0.000 0.787 32 E N -1.483 118.697 120.200 -0.033 0.000 2.265 32 E HA -0.087 4.263 4.350 -0.000 0.000 0.196 32 E C 1.460 178.207 176.600 0.246 0.000 0.996 32 E CA 0.963 57.371 56.400 0.013 0.000 0.832 32 E CB -0.767 28.850 29.700 -0.138 0.000 0.756 32 E HN 0.391 nan 8.360 nan 0.000 0.491 33 F N -0.800 119.206 119.950 0.093 0.000 2.714 33 F HA 0.246 4.773 4.527 -0.000 0.000 0.294 33 F C 2.060 177.958 175.800 0.163 0.000 1.120 33 F CA -0.195 57.841 58.000 0.060 0.000 1.398 33 F CB 0.338 39.270 39.000 -0.112 0.000 1.120 33 F HN 0.054 nan 8.300 nan 0.000 0.589 34 A N 0.300 123.302 122.820 0.304 0.000 2.121 34 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 34 A C 1.517 179.212 177.584 0.185 0.000 1.154 34 A CA 1.228 53.378 52.037 0.188 0.000 0.679 34 A CB -0.420 18.648 19.000 0.115 0.000 0.795 34 A HN 0.408 nan 8.150 nan 0.000 0.458 35 E N -1.708 118.635 120.200 0.238 0.000 2.501 35 E HA 0.209 4.559 4.350 -0.000 0.000 0.200 35 E C -0.847 175.863 176.600 0.183 0.000 1.016 35 E CA -0.633 55.867 56.400 0.167 0.000 0.921 35 E CB 0.210 29.971 29.700 0.102 0.000 1.034 35 E HN 0.521 nan 8.360 nan 0.000 0.468 36 F N 2.991 122.993 119.950 0.087 0.000 2.496 36 F HA 0.102 4.629 4.527 -0.000 0.000 0.344 36 F C -1.434 174.392 175.800 0.043 0.000 1.155 36 F CA -2.171 55.865 58.000 0.061 0.000 1.302 36 F CB 0.201 39.221 39.000 0.034 0.000 1.159 36 F HN -0.061 nan 8.300 nan 0.000 0.595 37 P HA -0.066 nan 4.420 nan 0.000 0.266 37 P C -0.688 176.706 177.300 0.156 0.000 1.193 37 P CA 0.031 63.194 63.100 0.106 0.000 0.770 37 P CB 0.460 32.191 31.700 0.050 0.000 0.836 38 E N 1.444 121.717 120.200 0.122 0.000 1.842 38 E HA 0.181 4.531 4.350 -0.000 0.000 0.278 38 E C 0.100 176.778 176.600 0.129 0.000 1.171 38 E CA -0.035 56.446 56.400 0.135 0.000 1.127 38 E CB -0.160 29.607 29.700 0.111 0.000 1.100 38 E HN 0.255 nan 8.360 nan 0.000 0.456 39 V N -1.139 118.871 119.914 0.160 0.000 2.962 39 V HA 0.462 4.582 4.120 -0.000 0.000 0.313 39 V C -0.016 176.237 176.094 0.265 0.000 1.099 39 V CA -1.357 61.049 62.300 0.177 0.000 0.971 39 V CB 1.681 33.585 31.823 0.136 0.000 1.028 39 V HN 0.328 nan 8.190 nan 0.000 0.430 40 F N 2.836 122.857 119.950 0.118 0.000 2.593 40 F HA 0.433 4.960 4.527 -0.000 0.000 0.393 40 F C 1.082 177.031 175.800 0.249 0.000 1.037 40 F CA 0.312 58.420 58.000 0.179 0.000 1.195 40 F CB 0.243 39.346 39.000 0.173 0.000 1.034 40 F HN 1.008 nan 8.300 nan 0.000 0.552 41 A N 5.111 127.953 122.820 0.035 0.000 2.371 41 A HA 0.204 4.524 4.320 -0.000 0.000 0.257 41 A C 1.180 178.614 177.584 -0.250 0.000 1.089 41 A CA -0.079 51.906 52.037 -0.087 0.000 0.794 41 A CB 0.591 19.518 19.000 -0.122 0.000 1.029 41 A HN 0.908 nan 8.150 nan 0.000 0.488 42 T N 2.352 116.858 114.554 -0.080 0.000 2.720 42 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 42 T C 2.041 176.588 174.700 -0.254 0.000 1.037 42 T CA 2.129 64.156 62.100 -0.122 0.000 1.144 42 T CB -0.411 68.500 68.868 0.072 0.000 0.864 42 T HN 0.923 nan 8.240 nan 0.000 0.444 43 G N 0.769 109.402 108.800 -0.278 0.000 2.422 43 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.218 43 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.218 43 G C 0.481 175.163 174.900 -0.364 0.000 1.146 43 G CA 0.259 45.167 45.100 -0.319 0.000 0.769 43 G HN 0.327 nan 8.290 nan 0.000 0.547 47 G N 0.770 109.533 108.800 -0.062 0.000 2.422 47 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.218 47 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.218 47 G C 0.696 175.642 174.900 0.077 0.000 1.146 47 G CA 1.467 46.563 45.100 -0.006 0.000 0.769 47 G HN 0.288 nan 8.290 nan 0.000 0.547 51 W N 3.086 124.264 121.300 -0.204 0.000 2.338 51 W HA -0.038 4.622 4.660 -0.000 0.000 0.304 51 W C 2.162 178.454 176.519 -0.377 0.000 1.212 51 W CA 2.545 59.748 57.345 -0.237 0.000 1.264 51 W CB -0.726 28.630 29.460 -0.173 0.000 1.142 51 W HN 0.167 nan 8.180 nan 0.000 0.512 52 A N -0.259 122.386 122.820 -0.291 0.000 1.883 52 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 52 A C 2.208 179.637 177.584 -0.260 0.000 1.186 52 A CA 2.265 54.126 52.037 -0.293 0.000 0.624 52 A CB -1.465 17.470 19.000 -0.109 0.000 0.822 52 A HN 0.335 nan 8.150 nan 0.000 0.444 53 C N -1.260 117.792 119.300 -0.413 0.000 2.429 53 C HA -0.049 4.411 4.460 -0.000 0.000 0.277 53 C C 2.720 177.421 174.990 -0.481 0.000 1.262 53 C CA 0.903 59.429 59.018 -0.820 0.000 1.733 53 C CB -1.329 25.785 27.740 -1.044 0.000 2.010 53 C HN 0.458 nan 8.230 nan 0.000 0.483 54 V N 1.056 120.831 119.914 -0.231 0.000 2.332 54 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 54 V C 2.598 178.619 176.094 -0.122 0.000 1.055 54 V CA 1.970 64.210 62.300 -0.100 0.000 1.038 54 V CB -0.672 31.147 31.823 -0.007 0.000 0.651 54 V HN 0.524 nan 8.190 nan 0.000 0.450 55 R N 0.050 120.425 120.500 -0.207 0.000 2.075 55 R HA 0.060 4.400 4.340 -0.000 0.000 0.232 55 R C 1.445 177.441 176.300 -0.507 0.000 1.126 55 R CA 0.926 56.824 56.100 -0.336 0.000 0.963 55 R CB -0.430 29.608 30.300 -0.436 0.000 0.858 55 R HN 0.540 nan 8.270 nan 0.000 0.435 59 P HA 0.018 nan 4.420 nan 0.000 0.230 59 P C 0.409 177.453 177.300 -0.427 0.000 1.158 59 P CA 1.132 64.034 63.100 -0.329 0.000 0.769 59 P CB -0.227 31.149 31.700 -0.539 0.000 0.807 60 Y N -1.819 118.483 120.300 0.003 0.000 2.467 60 Y HA 0.245 4.795 4.550 -0.000 0.000 0.250 60 Y C 1.044 176.949 175.900 0.009 0.000 1.155 60 Y CA -0.439 57.666 58.100 0.009 0.000 1.249 60 Y CB 0.006 38.476 38.460 0.018 0.000 1.146 60 Y HN -0.179 nan 8.280 nan 0.000 0.524 61 L N 1.347 122.641 121.223 0.118 0.000 2.326 61 L HA 0.224 4.564 4.340 -0.000 0.000 0.278 61 L C 0.261 177.157 176.870 0.043 0.000 1.092 61 L CA -0.704 54.182 54.840 0.077 0.000 0.810 61 L CB 0.709 42.805 42.059 0.062 0.000 1.153 61 L HN 0.054 nan 8.230 nan 0.000 0.439 62 E N 2.792 123.015 120.200 0.039 0.000 2.392 62 E HA 0.197 4.547 4.350 -0.000 0.000 0.259 62 E C -2.175 174.440 176.600 0.026 0.000 1.108 62 E CA -2.049 54.365 56.400 0.023 0.000 0.916 62 E CB -0.008 29.701 29.700 0.014 0.000 0.989 62 E HN 0.271 nan 8.360 nan 0.000 0.432 63 P HA -0.000 nan 4.420 nan 0.000 0.261 63 P C 0.653 177.983 177.300 0.049 0.000 1.183 63 P CA 1.292 64.408 63.100 0.027 0.000 0.761 63 P CB 0.247 31.959 31.700 0.019 0.000 0.785 64 G N 2.026 110.866 108.800 0.067 0.000 2.195 64 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.246 64 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.246 64 G C -0.011 174.985 174.900 0.160 0.000 0.984 64 G CA -0.332 44.841 45.100 0.122 0.000 0.633 64 G HN 0.550 nan 8.290 nan 0.000 0.525 65 E N 0.158 120.418 120.200 0.101 0.000 2.242 65 E HA 0.587 4.937 4.350 -0.000 0.000 0.275 65 E C 0.697 177.324 176.600 0.045 0.000 1.002 65 E CA -0.049 56.403 56.400 0.087 0.000 0.841 65 E CB 1.647 31.385 29.700 0.063 0.000 1.109 65 E HN 0.423 nan 8.360 nan 0.000 0.394 66 G N 0.497 109.307 108.800 0.017 0.000 3.135 66 G HA2 0.607 4.567 3.960 -0.000 0.000 0.278 66 G HA3 0.607 4.567 3.960 -0.000 0.000 0.278 66 G C -1.017 173.859 174.900 -0.040 0.000 1.302 66 G CA -0.448 44.641 45.100 -0.018 0.000 0.880 66 G HN 0.520 nan 8.290 nan 0.000 0.574 67 S N -1.582 114.075 115.700 -0.071 0.000 2.607 67 S HA 0.802 5.272 4.470 -0.000 0.000 0.273 67 S C -1.378 173.144 174.600 -0.130 0.000 1.148 67 S CA -0.755 57.395 58.200 -0.082 0.000 0.833 67 S CB 1.636 64.828 63.200 -0.013 0.000 1.130 67 S HN 0.690 nan 8.310 nan 0.000 0.470 68 L N 0.840 121.984 121.223 -0.132 0.000 2.371 68 L HA 0.759 5.099 4.340 -0.000 0.000 0.262 68 L C 0.681 177.528 176.870 -0.039 0.000 1.006 68 L CA -1.022 53.749 54.840 -0.114 0.000 0.818 68 L CB 1.897 43.838 42.059 -0.197 0.000 1.354 68 L HN 1.012 nan 8.230 nan 0.000 0.415 69 G N -0.455 108.368 108.800 0.038 0.000 2.343 69 G HA2 0.348 4.308 3.960 -0.000 0.000 0.254 69 G HA3 0.348 4.308 3.960 -0.000 0.000 0.254 69 G C 0.707 175.632 174.900 0.042 0.000 1.277 69 G CA 0.340 45.508 45.100 0.114 0.000 0.909 69 G HN 0.795 nan 8.290 nan 0.000 0.502 70 T N -1.161 113.387 114.554 -0.010 0.000 2.990 70 T HA 0.596 4.946 4.350 -0.000 0.000 0.250 70 T C 0.704 175.423 174.700 0.031 0.000 1.041 70 T CA 0.659 62.764 62.100 0.009 0.000 1.010 70 T CB 0.513 69.375 68.868 -0.010 0.000 1.003 70 T HN 1.360 nan 8.240 nan 0.000 0.499 71 A N 0.367 123.215 122.820 0.046 0.000 2.594 71 A HA 0.770 5.090 4.320 -0.000 0.000 0.296 71 A C -2.083 175.622 177.584 0.202 0.000 1.061 71 A CA -0.833 51.258 52.037 0.090 0.000 0.689 71 A CB 1.416 20.448 19.000 0.052 0.000 1.280 71 A HN 0.400 nan 8.150 nan 0.000 0.406 72 I N 0.500 121.170 120.570 0.167 0.000 2.607 72 I HA 0.683 4.853 4.170 -0.000 0.000 0.290 72 I C -1.280 174.894 176.117 0.094 0.000 1.129 72 I CA -0.139 61.263 61.300 0.169 0.000 1.042 72 I CB 1.960 40.025 38.000 0.109 0.000 1.242 72 I HN 0.918 nan 8.210 nan 0.000 0.421 73 C N 8.662 128.016 119.300 0.090 0.000 3.078 73 C HA 0.794 5.254 4.460 -0.000 0.000 0.320 73 C C -1.158 173.869 174.990 0.061 0.000 1.039 73 C CA -0.246 58.812 59.018 0.067 0.000 1.386 73 C CB -0.514 27.265 27.740 0.066 0.000 1.836 73 C HN 0.677 nan 8.230 nan 0.000 0.514 74 V N 3.050 122.992 119.914 0.046 0.000 2.876 74 V HA 0.902 5.022 4.120 -0.000 0.000 0.312 74 V C 0.077 176.202 176.094 0.051 0.000 1.085 74 V CA -0.277 62.048 62.300 0.042 0.000 0.945 74 V CB 1.554 33.384 31.823 0.012 0.000 1.017 74 V HN 0.728 nan 8.190 nan 0.000 0.428 75 T N -0.396 114.197 114.554 0.065 0.000 2.902 75 T HA 0.569 4.919 4.350 -0.000 0.000 0.280 75 T C -0.398 174.388 174.700 0.144 0.000 0.992 75 T CA -0.267 61.888 62.100 0.091 0.000 1.015 75 T CB 1.056 69.972 68.868 0.080 0.000 1.044 75 T HN 1.141 nan 8.240 nan 0.000 0.520 76 H N 0.709 119.797 119.070 0.031 0.000 3.108 76 H HA 0.342 4.898 4.556 -0.000 0.000 0.301 76 H C 0.425 175.775 175.328 0.036 0.000 1.139 76 H CA -0.598 55.471 56.048 0.034 0.000 1.552 76 H CB 0.939 30.713 29.762 0.020 0.000 1.663 76 H HN 0.923 nan 8.280 nan 0.000 0.517 77 T N 0.888 115.540 114.554 0.162 0.000 2.985 77 T HA 0.501 4.851 4.350 -0.000 0.000 0.254 77 T C 0.554 175.266 174.700 0.021 0.000 1.021 77 T CA 0.200 62.337 62.100 0.063 0.000 0.957 77 T CB 0.759 69.669 68.868 0.070 0.000 1.047 77 T HN 0.404 nan 8.240 nan 0.000 0.511 78 A N 0.555 123.392 122.820 0.029 0.000 2.539 78 A HA 0.904 5.224 4.320 -0.000 0.000 0.296 78 A C -0.682 176.894 177.584 -0.013 0.000 1.073 78 A CA -0.737 51.300 52.037 -0.000 0.000 0.700 78 A CB 1.296 20.302 19.000 0.008 0.000 1.296 78 A HN 0.650 nan 8.150 nan 0.000 0.405 79 A N 0.419 123.228 122.820 -0.018 0.000 2.303 79 A HA 0.784 5.104 4.320 -0.000 0.000 0.317 79 A C -0.071 177.549 177.584 0.061 0.000 1.149 79 A CA -0.330 51.711 52.037 0.008 0.000 0.822 79 A CB 0.546 19.543 19.000 -0.005 0.000 1.131 79 A HN 0.881 nan 8.150 nan 0.000 0.493 80 T N 4.632 119.263 114.554 0.129 0.000 2.864 80 T HA 0.551 4.901 4.350 -0.000 0.000 0.299 80 T C -2.758 171.994 174.700 0.088 0.000 1.011 80 T CA -0.851 61.309 62.100 0.100 0.000 0.975 80 T CB 1.419 70.366 68.868 0.131 0.000 0.962 80 T HN 0.571 nan 8.240 nan 0.000 0.448 81 P HA 0.371 nan 4.420 nan 0.000 0.276 81 P C -2.870 174.411 177.300 -0.032 0.000 1.252 81 P CA -2.050 61.061 63.100 0.019 0.000 0.802 81 P CB -0.363 31.339 31.700 0.004 0.000 1.035 82 P HA 0.138 nan 4.420 nan 0.000 0.265 82 P C 0.966 178.196 177.300 -0.116 0.000 1.193 82 P CA 1.162 64.200 63.100 -0.104 0.000 0.765 82 P CB -0.130 31.523 31.700 -0.078 0.000 0.823 83 G N 1.694 110.392 108.800 -0.171 0.000 2.352 83 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.204 83 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.204 83 G C -0.115 174.689 174.900 -0.160 0.000 1.004 83 G CA -0.521 44.488 45.100 -0.151 0.000 0.648 83 G HN 0.440 nan 8.290 nan 0.000 0.491 84 L N 1.900 123.025 121.223 -0.163 0.000 2.418 84 L HA 0.533 4.873 4.340 -0.000 0.000 0.265 84 L C 0.438 177.182 176.870 -0.209 0.000 1.143 84 L CA -0.221 54.528 54.840 -0.152 0.000 0.809 84 L CB 1.216 43.204 42.059 -0.118 0.000 1.124 84 L HN 0.105 nan 8.230 nan 0.000 0.456 85 T N 1.755 116.210 114.554 -0.165 0.000 2.744 85 T HA 0.317 4.667 4.350 -0.000 0.000 0.291 85 T C -0.122 174.498 174.700 -0.133 0.000 0.957 85 T CA -0.419 61.574 62.100 -0.179 0.000 1.002 85 T CB 1.183 69.968 68.868 -0.138 0.000 0.919 85 T HN 0.176 nan 8.240 nan 0.000 0.468 86 V N 4.625 124.445 119.914 -0.155 0.000 2.406 86 V HA 0.301 4.421 4.120 -0.000 0.000 0.272 86 V C 0.614 176.686 176.094 -0.037 0.000 1.043 86 V CA -0.486 61.768 62.300 -0.076 0.000 0.915 86 V CB 1.161 32.916 31.823 -0.112 0.000 0.988 86 V HN 0.909 nan 8.190 nan 0.000 0.466 87 T N 5.162 119.715 114.554 -0.001 0.000 2.758 87 T HA 0.480 4.830 4.350 -0.000 0.000 0.285 87 T C -0.204 174.503 174.700 0.012 0.000 0.981 87 T CA -0.240 61.843 62.100 -0.028 0.000 0.965 87 T CB 1.324 70.173 68.868 -0.032 0.000 0.927 87 T HN 0.343 nan 8.240 nan 0.000 0.448 88 V N 4.222 124.134 119.914 -0.004 0.000 2.427 88 V HA 0.451 4.571 4.120 -0.000 0.000 0.286 88 V C 0.388 176.475 176.094 -0.011 0.000 1.034 88 V CA -0.592 61.727 62.300 0.032 0.000 0.893 88 V CB 1.859 33.731 31.823 0.081 0.000 0.982 88 V HN 0.917 nan 8.190 nan 0.000 0.452 89 T N 4.375 118.939 114.554 0.016 0.000 2.779 89 T HA 0.686 5.036 4.350 -0.000 0.000 0.280 89 T C -0.111 174.638 174.700 0.081 0.000 0.987 89 T CA -0.305 61.808 62.100 0.021 0.000 0.966 89 T CB 1.461 70.344 68.868 0.025 0.000 0.933 89 T HN 0.869 nan 8.240 nan 0.000 0.442 90 A N 3.155 126.052 122.820 0.129 0.000 2.291 90 A HA 0.632 4.952 4.320 -0.000 0.000 0.311 90 A C -0.213 177.603 177.584 0.386 0.000 1.224 90 A CA -0.741 51.429 52.037 0.223 0.000 0.821 90 A CB 0.676 19.711 19.000 0.059 0.000 1.172 90 A HN 0.820 nan 8.150 nan 0.000 0.494 91 E N 2.976 123.415 120.200 0.398 0.000 2.158 91 E HA 0.438 4.788 4.350 -0.000 0.000 0.271 91 E C -1.269 175.493 176.600 0.270 0.000 0.911 91 E CA -0.781 55.806 56.400 0.311 0.000 0.767 91 E CB 1.160 30.955 29.700 0.159 0.000 1.120 91 E HN 0.615 nan 8.360 nan 0.000 0.405 92 L N 5.346 126.582 121.223 0.022 0.000 2.418 92 L HA 0.177 4.517 4.340 -0.000 0.000 0.274 92 L C 0.803 177.488 176.870 -0.309 0.000 1.135 92 L CA 0.643 55.175 54.840 -0.513 0.000 0.870 92 L CB 0.411 42.079 42.059 -0.652 0.000 1.154 92 L HN 0.680 nan 8.230 nan 0.000 0.462 93 R N 2.052 122.349 120.500 -0.338 0.000 2.146 93 R HA 0.248 4.588 4.340 -0.000 0.000 0.206 93 R C -0.096 176.082 176.300 -0.204 0.000 1.049 93 R CA 0.788 56.772 56.100 -0.193 0.000 1.029 93 R CB 0.264 30.494 30.300 -0.117 0.000 0.949 93 R HN 0.815 nan 8.270 nan 0.000 0.471 94 S N -1.099 114.433 115.700 -0.280 0.000 2.567 94 S HA 0.453 4.923 4.470 -0.000 0.000 0.270 94 S C -1.173 173.273 174.600 -0.256 0.000 1.152 94 S CA -0.985 57.085 58.200 -0.217 0.000 0.835 94 S CB 2.204 65.317 63.200 -0.146 0.000 1.115 94 S HN -0.148 nan 8.310 nan 0.000 0.459 95 V N 1.459 121.259 119.914 -0.190 0.000 2.569 95 V HA 0.663 4.783 4.120 -0.000 0.000 0.301 95 V C -1.118 174.911 176.094 -0.109 0.000 1.044 95 V CA -0.410 61.791 62.300 -0.166 0.000 0.874 95 V CB 1.470 33.189 31.823 -0.172 0.000 1.002 95 V HN 1.016 nan 8.190 nan 0.000 0.424 96 E N 3.107 123.254 120.200 -0.087 0.000 2.738 96 E HA 0.351 4.701 4.350 -0.000 0.000 0.347 96 E C 0.620 177.194 176.600 -0.044 0.000 1.077 96 E CA -0.130 56.234 56.400 -0.061 0.000 0.755 96 E CB 1.512 31.178 29.700 -0.056 0.000 1.576 96 E HN 0.781 nan 8.360 nan 0.000 0.379 97 G N 0.883 109.661 108.800 -0.036 0.000 2.762 97 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.209 97 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.209 97 G C 1.445 176.325 174.900 -0.033 0.000 1.134 97 G CA -0.025 45.052 45.100 -0.040 0.000 0.781 97 G HN 0.130 nan 8.290 nan 0.000 0.528 98 R N -0.500 119.986 120.500 -0.023 0.000 2.246 98 R HA 0.315 4.655 4.340 -0.000 0.000 0.199 98 R C 0.495 176.784 176.300 -0.018 0.000 0.984 98 R CA -0.008 56.084 56.100 -0.013 0.000 1.015 98 R CB 0.122 30.421 30.300 -0.002 0.000 0.930 98 R HN 0.034 nan 8.270 nan 0.000 0.475 99 R N 0.295 120.776 120.500 -0.032 0.000 2.294 99 R HA 0.400 4.740 4.340 -0.000 0.000 0.319 99 R C -0.992 175.265 176.300 -0.071 0.000 0.984 99 R CA -0.210 55.866 56.100 -0.039 0.000 0.861 99 R CB 1.060 31.338 30.300 -0.038 0.000 1.104 99 R HN 0.015 nan 8.270 nan 0.000 0.451 100 L N 1.668 122.852 121.223 -0.066 0.000 2.346 100 L HA 0.592 4.932 4.340 -0.000 0.000 0.274 100 L C -0.435 176.320 176.870 -0.192 0.000 1.007 100 L CA -0.855 53.881 54.840 -0.173 0.000 0.818 100 L CB 2.122 44.094 42.059 -0.145 0.000 1.284 100 L HN 0.595 nan 8.230 nan 0.000 0.424 101 S N 0.976 116.469 115.700 -0.345 0.000 2.482 101 S HA 0.678 5.148 4.470 -0.000 0.000 0.303 101 S C -1.383 172.981 174.600 -0.394 0.000 1.091 101 S CA -0.621 57.447 58.200 -0.219 0.000 1.057 101 S CB 1.383 64.508 63.200 -0.125 0.000 1.031 101 S HN 0.431 nan 8.310 nan 0.000 0.485 102 W N 1.431 122.732 121.300 0.001 0.000 2.819 102 W HA 0.565 5.225 4.660 0.000 0.000 0.337 102 W C 0.076 176.631 176.519 0.060 0.000 1.077 102 W CA -0.922 56.449 57.345 0.043 0.000 1.226 102 W CB 1.076 30.592 29.460 0.092 0.000 1.419 102 W HN 0.470 nan 8.180 nan 0.000 0.502 103 R N 2.437 123.104 120.500 0.279 0.000 2.254 103 R HA 0.605 4.945 4.340 -0.000 0.000 0.318 103 R C -0.901 175.535 176.300 0.226 0.000 1.031 103 R CA -0.419 55.802 56.100 0.201 0.000 0.905 103 R CB 0.791 31.167 30.300 0.126 0.000 1.050 103 R HN 0.490 nan 8.270 nan 0.000 0.456 104 V N 0.671 120.691 119.914 0.176 0.000 2.628 104 V HA 0.715 4.835 4.120 -0.000 0.000 0.306 104 V C -0.543 175.607 176.094 0.093 0.000 1.045 104 V CA -0.732 61.646 62.300 0.130 0.000 0.905 104 V CB 1.668 33.548 31.823 0.094 0.000 0.997 104 V HN 0.735 nan 8.190 nan 0.000 0.436 105 S N 2.237 117.986 115.700 0.081 0.000 2.546 105 S HA 0.927 5.397 4.470 -0.000 0.000 0.274 105 S C -0.639 174.008 174.600 0.078 0.000 1.121 105 S CA 0.187 58.434 58.200 0.078 0.000 0.887 105 S CB 1.743 64.989 63.200 0.077 0.000 1.094 105 S HN 2.043 nan 8.310 nan 0.000 0.474 106 A N 2.520 125.396 122.820 0.094 0.000 2.515 106 A HA 0.811 5.131 4.320 -0.000 0.000 0.298 106 A C -1.403 176.276 177.584 0.158 0.000 1.059 106 A CA -0.488 51.617 52.037 0.113 0.000 0.698 106 A CB 1.411 20.475 19.000 0.106 0.000 1.289 106 A HN 1.015 nan 8.150 nan 0.000 0.404 107 H N 0.188 119.280 119.070 0.038 0.000 2.930 107 H HA 0.514 5.070 4.556 -0.000 0.000 0.371 107 H C -0.907 174.428 175.328 0.011 0.000 1.169 107 H CA -0.219 55.846 56.048 0.028 0.000 1.157 107 H CB 1.863 31.631 29.762 0.009 0.000 1.789 107 H HN 0.605 nan 8.280 nan 0.000 0.547 108 D N 2.408 122.682 120.400 -0.210 0.000 2.501 108 D HA 0.210 4.850 4.640 -0.000 0.000 0.226 108 D C 1.397 177.672 176.300 -0.043 0.000 1.198 108 D CA 0.366 54.311 54.000 -0.091 0.000 0.830 108 D CB 0.368 41.110 40.800 -0.098 0.000 1.014 108 D HN 0.924 nan 8.370 nan 0.000 0.496 109 G N -0.691 108.195 108.800 0.144 0.000 2.299 109 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.237 109 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.237 109 G C 0.887 175.868 174.900 0.134 0.000 1.027 109 G CA 0.352 45.560 45.100 0.181 0.000 0.619 109 G HN 0.353 nan 8.290 nan 0.000 0.513 110 V N 0.073 119.946 119.914 -0.069 0.000 2.840 110 V HA 0.323 4.443 4.120 -0.000 0.000 0.234 110 V C 0.632 176.626 176.094 -0.167 0.000 1.159 110 V CA 1.437 63.701 62.300 -0.059 0.000 1.194 110 V CB 0.265 32.052 31.823 -0.060 0.000 0.971 110 V HN 0.348 nan 8.190 nan 0.000 0.494 111 D N 0.200 120.374 120.400 -0.378 0.000 2.433 111 D HA 0.335 4.975 4.640 -0.000 0.000 0.236 111 D C -0.619 175.320 176.300 -0.601 0.000 1.026 111 D CA -0.432 53.368 54.000 -0.333 0.000 0.884 111 D CB 2.342 43.061 40.800 -0.135 0.000 1.384 111 D HN 0.253 nan 8.370 nan 0.000 0.477 112 E N 0.977 121.065 120.200 -0.187 0.000 2.366 112 E HA 0.071 4.421 4.350 -0.000 0.000 0.266 112 E C 0.942 177.548 176.600 0.009 0.000 1.015 112 E CA 0.017 56.428 56.400 0.019 0.000 0.906 112 E CB 0.389 30.170 29.700 0.136 0.000 0.979 112 E HN 0.483 nan 8.360 nan 0.000 0.443 113 I N 1.385 121.987 120.570 0.053 0.000 4.070 113 I HA 0.488 4.658 4.170 -0.000 0.000 0.328 113 I C 0.655 176.901 176.117 0.215 0.000 1.298 113 I CA -0.109 61.277 61.300 0.144 0.000 1.173 113 I CB 0.789 38.903 38.000 0.190 0.000 1.051 113 I HN 0.442 nan 8.210 nan 0.000 0.409 114 G N 0.644 109.523 108.800 0.131 0.000 2.377 114 G HA2 0.485 4.445 3.960 -0.000 0.000 0.297 114 G HA3 0.485 4.445 3.960 -0.000 0.000 0.297 114 G C -1.266 173.677 174.900 0.073 0.000 1.547 114 G CA 0.052 45.211 45.100 0.098 0.000 0.833 114 G HN 0.499 nan 8.290 nan 0.000 0.583 115 S N -0.866 114.873 115.700 0.065 0.000 2.595 115 S HA 1.018 5.488 4.470 -0.000 0.000 0.270 115 S C 0.105 174.743 174.600 0.063 0.000 1.145 115 S CA 0.407 58.646 58.200 0.065 0.000 0.825 115 S CB 1.585 64.829 63.200 0.072 0.000 1.107 115 S HN 2.786 nan 8.310 nan 0.000 0.461 116 G N 0.632 109.476 108.800 0.073 0.000 2.534 116 G HA2 0.507 4.467 3.960 -0.000 0.000 0.142 116 G HA3 0.507 4.467 3.960 -0.000 0.000 0.142 116 G C -0.584 174.377 174.900 0.103 0.000 1.178 116 G CA 0.365 45.511 45.100 0.077 0.000 1.037 116 G HN 1.976 nan 8.290 nan 0.000 0.474 117 T N -2.482 112.141 114.554 0.114 0.000 2.916 117 T HA 0.774 5.124 4.350 -0.000 0.000 0.292 117 T C -1.006 173.831 174.700 0.230 0.000 1.055 117 T CA -0.382 61.812 62.100 0.157 0.000 1.009 117 T CB 2.291 71.227 68.868 0.113 0.000 1.118 117 T HN 1.150 nan 8.240 nan 0.000 0.497 118 H N 0.588 119.746 119.070 0.146 0.000 3.026 118 H HA 0.427 4.983 4.556 -0.000 0.000 0.352 118 H C -1.628 173.838 175.328 0.230 0.000 1.090 118 H CA -0.502 55.635 56.048 0.148 0.000 1.268 118 H CB 1.969 31.797 29.762 0.109 0.000 1.816 118 H HN 0.711 nan 8.280 nan 0.000 0.518 119 E N 3.512 123.575 120.200 -0.228 0.000 2.199 119 E HA 0.459 4.809 4.350 -0.000 0.000 0.269 119 E C -0.639 175.763 176.600 -0.331 0.000 0.899 119 E CA -0.668 55.626 56.400 -0.176 0.000 0.772 119 E CB 2.162 31.826 29.700 -0.060 0.000 1.155 119 E HN 0.444 nan 8.360 nan 0.000 0.408 120 R N 1.018 121.435 120.500 -0.137 0.000 2.807 120 R HA 0.851 5.191 4.340 -0.000 0.000 0.276 120 R C -1.239 175.046 176.300 -0.024 0.000 0.979 120 R CA -1.255 54.794 56.100 -0.086 0.000 0.928 120 R CB 2.143 32.445 30.300 0.004 0.000 1.191 120 R HN 0.497 nan 8.270 nan 0.000 0.471 121 A N 1.659 124.459 122.820 -0.032 0.000 2.331 121 A HA 0.484 4.804 4.320 -0.000 0.000 0.320 121 A C -0.392 177.175 177.584 -0.028 0.000 1.138 121 A CA -0.676 51.346 52.037 -0.026 0.000 0.790 121 A CB 1.348 20.329 19.000 -0.031 0.000 1.206 121 A HN 0.407 nan 8.150 nan 0.000 0.470 122 V N 3.914 123.825 119.914 -0.006 0.000 2.521 122 V HA 0.236 4.356 4.120 -0.000 0.000 0.286 122 V C 0.368 176.458 176.094 -0.008 0.000 1.034 122 V CA 0.505 62.805 62.300 -0.000 0.000 1.045 122 V CB -0.098 31.738 31.823 0.021 0.000 0.974 122 V HN 0.710 nan 8.190 nan 0.000 0.480 123 I N 1.570 122.123 120.570 -0.027 0.000 2.797 123 I HA 0.626 4.796 4.170 -0.000 0.000 0.307 123 I C -0.355 175.812 176.117 0.082 0.000 1.033 123 I CA -1.079 60.216 61.300 -0.009 0.000 1.071 123 I CB 1.863 39.764 38.000 -0.164 0.000 1.255 123 I HN 0.574 nan 8.210 nan 0.000 0.445 124 H N 4.515 123.601 119.070 0.026 0.000 2.652 124 H HA 0.414 4.970 4.556 -0.000 0.000 0.298 124 H C 0.090 175.469 175.328 0.083 0.000 1.076 124 H CA -0.561 55.513 56.048 0.045 0.000 1.360 124 H CB 1.225 31.016 29.762 0.048 0.000 1.421 124 H HN 0.746 nan 8.280 nan 0.000 0.464 125 L N 3.009 124.211 121.223 -0.034 0.000 2.131 125 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 125 L C 1.910 178.705 176.870 -0.126 0.000 1.092 125 L CA 0.971 55.790 54.840 -0.035 0.000 0.759 125 L CB -0.045 42.021 42.059 0.012 0.000 0.903 125 L HN 0.612 nan 8.230 nan 0.000 0.435 126 E N 0.083 120.033 120.200 -0.417 0.000 2.072 126 E HA -0.193 4.157 4.350 -0.000 0.000 0.190 126 E C 2.045 178.470 176.600 -0.292 0.000 0.982 126 E CA 0.828 57.038 56.400 -0.317 0.000 0.803 126 E CB -0.060 29.490 29.700 -0.250 0.000 0.755 126 E HN 0.373 nan 8.360 nan 0.000 0.453 127 K N 0.036 120.141 120.400 -0.492 0.000 2.057 127 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 127 K C 2.111 178.694 176.600 -0.028 0.000 1.049 127 K CA 0.896 57.100 56.287 -0.138 0.000 0.931 127 K CB -0.201 32.325 32.500 0.043 0.000 0.714 127 K HN 0.002 nan 8.250 nan 0.000 0.440 128 F N 2.386 122.254 119.950 -0.137 0.000 2.075 128 F HA -0.205 4.322 4.527 -0.000 0.000 0.297 128 F C 1.806 177.568 175.800 -0.063 0.000 1.113 128 F CA 1.593 59.551 58.000 -0.071 0.000 1.218 128 F CB -0.365 38.602 39.000 -0.054 0.000 0.984 128 F HN 0.106 nan 8.300 nan 0.000 0.472 129 N N 0.892 119.552 118.700 -0.066 0.000 2.149 129 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 129 N C 2.000 177.408 175.510 -0.170 0.000 1.019 129 N CA 1.352 54.320 53.050 -0.136 0.000 0.857 129 N CB -0.888 37.582 38.487 -0.028 0.000 0.997 129 N HN 0.442 nan 8.380 nan 0.000 0.426 130 A N 1.753 124.493 122.820 -0.132 0.000 1.851 130 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 130 A C 2.133 179.634 177.584 -0.138 0.000 1.195 130 A CA 1.705 53.678 52.037 -0.107 0.000 0.622 130 A CB -0.569 18.389 19.000 -0.071 0.000 0.831 130 A HN 0.272 nan 8.150 nan 0.000 0.444 131 K N -0.583 119.714 120.400 -0.172 0.000 2.113 131 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 131 K C 1.729 178.185 176.600 -0.240 0.000 1.047 131 K CA 1.458 57.635 56.287 -0.183 0.000 0.928 131 K CB -0.374 32.019 32.500 -0.179 0.000 0.716 131 K HN 0.304 nan 8.250 nan 0.000 0.446 132 V N 1.114 120.809 119.914 -0.366 0.000 2.667 132 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 132 V C 2.058 178.042 176.094 -0.183 0.000 1.065 132 V CA 1.436 63.536 62.300 -0.334 0.000 1.083 132 V CB -0.405 31.132 31.823 -0.476 0.000 0.692 132 V HN 0.258 nan 8.190 nan 0.000 0.468 133 R N 0.057 120.468 120.500 -0.149 0.000 2.115 133 R HA -0.108 4.232 4.340 -0.000 0.000 0.226 133 R C 2.529 178.783 176.300 -0.077 0.000 1.100 133 R CA 1.369 57.413 56.100 -0.094 0.000 0.980 133 R CB -0.507 29.747 30.300 -0.076 0.000 0.875 133 R HN 0.640 nan 8.270 nan 0.000 0.445 134 Q N 2.212 121.962 119.800 -0.084 0.000 2.364 134 Q HA -0.167 4.173 4.340 -0.000 0.000 0.209 134 Q C 1.600 177.566 176.000 -0.057 0.000 0.977 134 Q CA 1.965 57.730 55.803 -0.063 0.000 0.885 134 Q CB -0.616 28.085 28.738 -0.062 0.000 0.941 134 Q HN 0.630 nan 8.270 nan 0.000 0.464 135 K N -1.669 118.689 120.400 -0.069 0.000 2.438 135 K HA 0.194 4.514 4.320 -0.000 0.000 0.206 135 K C -0.274 176.297 176.600 -0.049 0.000 1.081 135 K CA 0.064 56.318 56.287 -0.055 0.000 1.053 135 K CB 0.377 32.843 32.500 -0.057 0.000 0.908 135 K HN 0.122 nan 8.250 nan 0.000 0.556 136 T N 4.529 119.050 114.554 -0.054 0.000 2.870 136 T HA 0.199 4.549 4.350 -0.000 0.000 0.300 136 T C -1.820 172.861 174.700 -0.031 0.000 0.989 136 T CA -0.896 61.179 62.100 -0.042 0.000 1.139 136 T CB 0.957 69.797 68.868 -0.046 0.000 0.920 136 T HN 0.271 nan 8.240 nan 0.000 0.537 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 137 P CB 0.000 31.692 31.700 -0.014 0.000 0.726