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 1n5b_1_C DATA FIRST_RESID 3 DATA SEQUENCE SFEQAITQLF QQLSLSIPDT IEPVIGVKVG EFACHITEHP VGQILMFTLP DATA SEQUENCE SLDNNNEKET LLSHNIFSQD ILKPILSWDE VGGHPVLWNR QPLNNLDNNS DATA SEQUENCE LYTQLEMLVQ GAERLQXXXX XXXPRSF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.667 174.600 0.112 0.000 1.055 3 S CA 0.000 58.249 58.200 0.082 0.000 1.107 3 S CB 0.000 63.252 63.200 0.087 0.000 0.593 4 F N 4.031 123.984 119.950 0.006 0.000 2.084 4 F HA 0.030 4.467 4.527 -0.150 0.000 0.296 4 F C 2.297 178.087 175.800 -0.018 0.000 1.111 4 F CA 2.015 60.017 58.000 0.004 0.000 1.224 4 F CB -0.191 38.813 39.000 0.007 0.000 0.991 4 F HN 0.076 nan 8.300 nan 0.000 0.471 5 E N 0.061 120.293 120.200 0.054 0.000 2.070 5 E HA -0.323 3.938 4.350 -0.149 0.000 0.197 5 E C 2.103 178.616 176.600 -0.145 0.000 1.004 5 E CA 1.750 58.105 56.400 -0.075 0.000 0.805 5 E CB -0.700 29.008 29.700 0.014 0.000 0.744 5 E HN 0.444 nan 8.360 nan 0.000 0.451 6 Q N 0.529 120.286 119.800 -0.073 0.000 2.079 6 Q HA -0.049 4.202 4.340 -0.149 0.000 0.200 6 Q C 1.981 177.926 176.000 -0.091 0.000 0.974 6 Q CA 1.788 57.552 55.803 -0.064 0.000 0.840 6 Q CB -0.463 28.263 28.738 -0.020 0.000 0.898 6 Q HN 0.264 nan 8.270 nan 0.000 0.430 7 A N 0.500 123.253 122.820 -0.110 0.000 1.865 7 A HA -0.188 4.043 4.320 -0.149 0.000 0.217 7 A C 1.925 179.410 177.584 -0.164 0.000 1.191 7 A CA 1.721 53.693 52.037 -0.109 0.000 0.623 7 A CB -0.844 18.098 19.000 -0.098 0.000 0.826 7 A HN 0.437 nan 8.150 nan 0.000 0.444 8 I N 0.301 120.659 120.570 -0.353 0.000 2.208 8 I HA -0.196 3.884 4.170 -0.149 0.000 0.245 8 I C 2.543 178.493 176.117 -0.278 0.000 1.097 8 I CA 2.109 63.172 61.300 -0.396 0.000 1.363 8 I CB -2.145 35.429 38.000 -0.709 0.000 1.051 8 I HN 0.271 nan 8.210 nan 0.000 0.413 9 T N 0.379 114.785 114.554 -0.246 0.000 2.684 9 T HA -0.277 3.984 4.350 -0.149 0.000 0.267 9 T C 1.894 176.588 174.700 -0.009 0.000 1.036 9 T CA 1.721 63.737 62.100 -0.139 0.000 1.148 9 T CB -0.270 68.536 68.868 -0.103 0.000 0.863 9 T HN 0.392 nan 8.240 nan 0.000 0.436 10 Q N 0.012 119.808 119.800 -0.007 0.000 2.050 10 Q HA -0.099 4.152 4.340 -0.149 0.000 0.202 10 Q C 2.326 178.385 176.000 0.098 0.000 0.980 10 Q CA 1.152 56.978 55.803 0.038 0.000 0.840 10 Q CB -0.254 28.497 28.738 0.022 0.000 0.898 10 Q HN 0.392 nan 8.270 nan 0.000 0.424 11 L N -0.033 121.265 121.223 0.125 0.000 2.012 11 L HA -0.157 4.094 4.340 -0.149 0.000 0.210 11 L C 1.905 178.930 176.870 0.258 0.000 1.073 11 L CA 1.783 56.741 54.840 0.196 0.000 0.748 11 L CB -0.724 41.451 42.059 0.192 0.000 0.891 11 L HN 0.217 nan 8.230 nan 0.000 0.431 12 F N 0.171 120.110 119.950 -0.019 0.000 2.171 12 F HA -0.210 4.228 4.527 -0.149 0.000 0.300 12 F C 2.634 178.436 175.800 0.004 0.000 1.090 12 F CA 1.576 59.566 58.000 -0.016 0.000 1.293 12 F CB -0.895 38.084 39.000 -0.035 0.000 1.013 12 F HN 0.275 nan 8.300 nan 0.000 0.486 13 Q N -0.511 119.404 119.800 0.191 0.000 2.119 13 Q HA -0.216 4.035 4.340 -0.149 0.000 0.201 13 Q C 2.121 178.168 176.000 0.078 0.000 0.972 13 Q CA 1.334 57.199 55.803 0.104 0.000 0.847 13 Q CB -0.361 28.419 28.738 0.071 0.000 0.903 13 Q HN 0.537 nan 8.270 nan 0.000 0.433 14 Q N 0.199 120.059 119.800 0.100 0.000 2.167 14 Q HA -0.060 4.191 4.340 -0.149 0.000 0.202 14 Q C 1.472 177.550 176.000 0.130 0.000 0.970 14 Q CA 0.773 56.637 55.803 0.101 0.000 0.855 14 Q CB 0.164 28.997 28.738 0.158 0.000 0.911 14 Q HN 0.366 nan 8.270 nan 0.000 0.438 15 L N -0.088 121.193 121.223 0.097 0.000 2.653 15 L HA 0.129 4.380 4.340 -0.149 0.000 0.231 15 L C 0.150 177.003 176.870 -0.028 0.000 1.153 15 L CA -0.239 54.616 54.840 0.025 0.000 0.933 15 L CB 0.344 42.338 42.059 -0.109 0.000 1.175 15 L HN -0.013 nan 8.230 nan 0.000 0.473 16 S N 0.830 116.532 115.700 0.003 0.000 3.682 16 S HA -0.147 4.234 4.470 -0.149 0.000 0.354 16 S C 0.081 174.663 174.600 -0.029 0.000 1.034 16 S CA 0.501 58.699 58.200 -0.004 0.000 1.084 16 S CB -1.543 61.653 63.200 -0.007 0.000 0.903 16 S HN 0.297 nan 8.310 nan 0.000 0.470 17 L N 0.787 121.988 121.223 -0.038 0.000 2.331 17 L HA 0.596 4.847 4.340 -0.149 0.000 0.275 17 L C 0.650 177.590 176.870 0.118 0.000 1.022 17 L CA -0.520 54.286 54.840 -0.057 0.000 0.812 17 L CB 1.780 43.603 42.059 -0.393 0.000 1.257 17 L HN 0.251 nan 8.230 nan 0.000 0.435 18 S N 2.196 117.968 115.700 0.120 0.000 2.499 18 S HA 0.388 4.769 4.470 -0.149 0.000 0.275 18 S C -0.247 174.484 174.600 0.219 0.000 1.257 18 S CA -0.653 57.627 58.200 0.133 0.000 1.050 18 S CB 0.044 63.289 63.200 0.075 0.000 0.937 18 S HN 0.308 nan 8.310 nan 0.000 0.490 19 I N 7.845 128.501 120.570 0.143 0.000 2.347 19 I HA 0.274 4.354 4.170 -0.149 0.000 0.294 19 I C -1.710 174.402 176.117 -0.009 0.000 1.090 19 I CA -1.673 59.643 61.300 0.026 0.000 1.314 19 I CB -0.191 37.776 38.000 -0.055 0.000 1.423 19 I HN 0.493 nan 8.210 nan 0.000 0.503 20 P HA -0.014 nan 4.420 nan 0.000 0.269 20 P C 0.732 178.016 177.300 -0.027 0.000 1.211 20 P CA -0.179 62.916 63.100 -0.008 0.000 0.781 20 P CB 0.511 32.209 31.700 -0.003 0.000 0.877 21 D N 0.451 120.844 120.400 -0.011 0.000 2.205 21 D HA -0.144 4.407 4.640 -0.149 0.000 0.190 21 D C 0.318 176.606 176.300 -0.019 0.000 1.002 21 D CA 1.946 55.939 54.000 -0.012 0.000 0.848 21 D CB -1.292 39.506 40.800 -0.003 0.000 0.975 21 D HN 0.487 nan 8.370 nan 0.000 0.449 22 T N -1.473 113.072 114.554 -0.014 0.000 2.797 22 T HA 0.616 4.877 4.350 -0.149 0.000 0.279 22 T C 0.326 175.016 174.700 -0.016 0.000 0.991 22 T CA -0.975 61.119 62.100 -0.011 0.000 0.979 22 T CB 1.653 70.522 68.868 0.002 0.000 0.943 22 T HN 0.131 nan 8.240 nan 0.000 0.444 23 I N 2.693 123.253 120.570 -0.016 0.000 2.337 23 I HA 0.247 4.328 4.170 -0.149 0.000 0.291 23 I C 0.937 177.091 176.117 0.062 0.000 1.046 23 I CA -0.637 60.656 61.300 -0.012 0.000 1.324 23 I CB 0.753 38.726 38.000 -0.044 0.000 1.409 23 I HN 0.759 nan 8.210 nan 0.000 0.494 24 E N 8.968 129.205 120.200 0.062 0.000 2.404 24 E HA 0.092 4.353 4.350 -0.149 0.000 0.261 24 E C -1.299 175.381 176.600 0.133 0.000 1.074 24 E CA -1.372 55.073 56.400 0.075 0.000 0.917 24 E CB 0.943 30.679 29.700 0.059 0.000 0.965 24 E HN 0.375 nan 8.360 nan 0.000 0.433 25 P HA -0.131 nan 4.420 nan 0.000 0.218 25 P C -0.025 177.277 177.300 0.004 0.000 1.146 25 P CA 0.942 64.023 63.100 -0.031 0.000 0.813 25 P CB 0.202 31.862 31.700 -0.068 0.000 0.778 26 V N 1.724 121.698 119.914 0.100 0.000 2.444 26 V HA 0.258 4.289 4.120 -0.149 0.000 0.294 26 V C 0.354 176.551 176.094 0.173 0.000 1.022 26 V CA -0.810 61.581 62.300 0.152 0.000 0.850 26 V CB 2.053 33.952 31.823 0.126 0.000 0.992 26 V HN -0.122 nan 8.190 nan 0.000 0.426 27 I N 3.457 124.152 120.570 0.208 0.000 2.498 27 I HA 0.655 4.736 4.170 -0.149 0.000 0.301 27 I C 0.747 176.897 176.117 0.055 0.000 0.984 27 I CA -0.134 61.249 61.300 0.139 0.000 1.204 27 I CB 1.829 39.907 38.000 0.131 0.000 1.362 27 I HN 0.707 nan 8.210 nan 0.000 0.471 28 G N 4.254 113.070 108.800 0.028 0.000 2.544 28 G HA2 0.600 4.471 3.960 -0.149 0.000 0.313 28 G HA3 0.600 4.471 3.960 -0.149 0.000 0.313 28 G C -1.332 173.519 174.900 -0.082 0.000 1.316 28 G CA -0.281 44.740 45.100 -0.131 0.000 0.944 28 G HN 0.314 nan 8.290 nan 0.000 0.489 29 V N 2.118 121.942 119.914 -0.151 0.000 2.525 29 V HA 0.447 4.478 4.120 -0.149 0.000 0.299 29 V C -0.168 175.832 176.094 -0.157 0.000 1.034 29 V CA -1.028 61.175 62.300 -0.162 0.000 0.863 29 V CB 1.844 33.565 31.823 -0.170 0.000 0.999 29 V HN 0.763 nan 8.190 nan 0.000 0.423 30 K N 3.847 124.161 120.400 -0.142 0.000 2.263 30 K HA 0.684 4.914 4.320 -0.149 0.000 0.272 30 K C -1.275 175.274 176.600 -0.086 0.000 1.033 30 K CA -0.397 55.827 56.287 -0.104 0.000 0.884 30 K CB 1.508 33.946 32.500 -0.104 0.000 1.107 30 K HN 0.509 nan 8.250 nan 0.000 0.460 31 V N 5.112 125.004 119.914 -0.036 0.000 2.313 31 V HA 0.448 4.478 4.120 -0.149 0.000 0.278 31 V C 0.862 176.966 176.094 0.017 0.000 1.017 31 V CA 0.133 62.423 62.300 -0.017 0.000 0.823 31 V CB 0.195 32.016 31.823 -0.003 0.000 1.010 31 V HN 1.163 nan 8.190 nan 0.000 0.443 32 G N 5.275 114.049 108.800 -0.043 0.000 2.561 32 G HA2 -0.297 3.573 3.960 -0.149 0.000 0.289 32 G HA3 -0.297 3.573 3.960 -0.149 0.000 0.289 32 G C 0.757 175.547 174.900 -0.183 0.000 1.169 32 G CA 0.652 45.696 45.100 -0.093 0.000 0.980 32 G HN 0.942 nan 8.290 nan 0.000 0.550 33 E N 0.045 120.017 120.200 -0.379 0.000 2.478 33 E HA 0.305 4.566 4.350 -0.149 0.000 0.194 33 E C 0.339 176.648 176.600 -0.485 0.000 1.045 33 E CA -0.127 55.990 56.400 -0.471 0.000 0.868 33 E CB 0.026 29.358 29.700 -0.613 0.000 0.885 33 E HN 0.397 nan 8.360 nan 0.000 0.505 34 F N 2.110 122.029 119.950 -0.052 0.000 2.390 34 F HA 0.398 4.841 4.527 -0.140 0.000 0.361 34 F C 0.361 176.118 175.800 -0.072 0.000 1.124 34 F CA -1.042 56.930 58.000 -0.046 0.000 1.149 34 F CB 1.202 40.182 39.000 -0.034 0.000 1.160 34 F HN -0.032 nan 8.300 nan 0.000 0.501 35 A N 4.004 126.880 122.820 0.093 0.000 2.310 35 A HA 0.497 4.728 4.320 -0.149 0.000 0.300 35 A C -0.571 176.978 177.584 -0.058 0.000 1.269 35 A CA -0.467 51.548 52.037 -0.035 0.000 0.909 35 A CB -0.348 18.624 19.000 -0.046 0.000 1.144 35 A HN 0.861 nan 8.150 nan 0.000 0.540 36 C N 2.497 121.704 119.300 -0.155 0.000 2.355 36 C HA 0.659 5.030 4.460 -0.149 0.000 0.332 36 C C 0.025 174.784 174.990 -0.385 0.000 1.255 36 C CA -0.511 58.410 59.018 -0.161 0.000 1.792 36 C CB 0.021 27.709 27.740 -0.086 0.000 2.300 36 C HN 0.919 nan 8.230 nan 0.000 0.515 37 H N 1.413 120.221 119.070 -0.436 0.000 2.469 37 H HA 0.717 5.183 4.556 -0.150 0.000 0.342 37 H C -0.451 174.676 175.328 -0.334 0.000 1.115 37 H CA -0.338 55.411 56.048 -0.499 0.000 1.204 37 H CB 0.775 29.940 29.762 -0.995 0.000 1.492 37 H HN 0.497 nan 8.280 nan 0.000 0.499 38 I N 1.943 122.525 120.570 0.021 0.000 2.465 38 I HA 0.495 4.576 4.170 -0.149 0.000 0.291 38 I C -0.077 176.226 176.117 0.310 0.000 1.014 38 I CA -0.393 61.004 61.300 0.162 0.000 1.093 38 I CB 2.170 40.263 38.000 0.154 0.000 1.267 38 I HN 0.527 nan 8.210 nan 0.000 0.431 39 T N 3.622 118.384 114.554 0.346 0.000 2.786 39 T HA 0.193 4.454 4.350 -0.149 0.000 0.316 39 T C -1.721 173.047 174.700 0.113 0.000 1.503 39 T CA -0.611 61.613 62.100 0.207 0.000 1.019 39 T CB 1.893 70.831 68.868 0.116 0.000 1.415 39 T HN 0.703 nan 8.240 nan 0.000 0.496 40 E N 1.934 121.973 120.200 -0.268 0.000 2.081 40 E HA 0.450 4.711 4.350 -0.149 0.000 0.281 40 E C -1.326 175.282 176.600 0.014 0.000 0.986 40 E CA -0.397 55.928 56.400 -0.125 0.000 0.796 40 E CB 0.261 29.772 29.700 -0.314 0.000 1.085 40 E HN 0.660 nan 8.360 nan 0.000 0.398 41 H N 5.190 124.235 119.070 -0.042 0.000 3.222 41 H HA 0.241 4.707 4.556 -0.150 0.000 0.315 41 H C -2.768 172.531 175.328 -0.048 0.000 1.116 41 H CA -1.149 54.865 56.048 -0.056 0.000 1.511 41 H CB 1.112 30.834 29.762 -0.067 0.000 2.059 41 H HN 0.396 nan 8.280 nan 0.000 0.420 42 P HA 0.084 nan 4.420 nan 0.000 0.302 42 P C -0.306 176.923 177.300 -0.117 0.000 1.301 42 P CA -0.552 62.336 63.100 -0.353 0.000 0.745 42 P CB 0.975 32.492 31.700 -0.305 0.000 1.331 43 V N -0.429 119.437 119.914 -0.081 0.000 2.673 43 V HA 0.277 4.308 4.120 -0.149 0.000 0.303 43 V C 1.733 177.815 176.094 -0.019 0.000 1.046 43 V CA 1.725 64.002 62.300 -0.039 0.000 1.126 43 V CB -0.538 31.267 31.823 -0.030 0.000 0.934 43 V HN 1.079 nan 8.190 nan 0.000 0.487 44 G N 3.367 112.172 108.800 0.008 0.000 2.159 44 G HA2 -0.178 3.693 3.960 -0.149 0.000 0.256 44 G HA3 -0.178 3.693 3.960 -0.149 0.000 0.256 44 G C 0.022 174.948 174.900 0.043 0.000 0.977 44 G CA -0.035 45.082 45.100 0.028 0.000 0.652 44 G HN 0.610 nan 8.290 nan 0.000 0.531 45 Q N -0.082 119.744 119.800 0.043 0.000 2.304 45 Q HA 0.526 4.777 4.340 -0.149 0.000 0.270 45 Q C -0.309 175.761 176.000 0.117 0.000 1.035 45 Q CA -0.710 55.134 55.803 0.068 0.000 0.781 45 Q CB 1.996 30.753 28.738 0.031 0.000 1.261 45 Q HN 0.264 nan 8.270 nan 0.000 0.444 46 I N 3.694 124.358 120.570 0.158 0.000 2.297 46 I HA 0.241 4.322 4.170 -0.149 0.000 0.291 46 I C -0.026 176.224 176.117 0.222 0.000 1.033 46 I CA -0.655 60.775 61.300 0.218 0.000 1.253 46 I CB 0.595 38.721 38.000 0.211 0.000 1.396 46 I HN 0.448 nan 8.210 nan 0.000 0.476 47 L N 8.402 129.775 121.223 0.250 0.000 2.307 47 L HA 0.601 4.852 4.340 -0.149 0.000 0.284 47 L C -0.659 176.406 176.870 0.326 0.000 1.023 47 L CA -0.035 54.981 54.840 0.293 0.000 0.810 47 L CB 1.291 43.513 42.059 0.272 0.000 1.231 47 L HN 0.486 nan 8.230 nan 0.000 0.423 48 M N 6.251 126.058 119.600 0.345 0.000 2.395 48 M HA 0.554 4.944 4.480 -0.149 0.000 0.307 48 M C -1.373 175.164 176.300 0.395 0.000 1.091 48 M CA -0.503 54.951 55.300 0.258 0.000 0.919 48 M CB 1.937 34.634 32.600 0.161 0.000 1.662 48 M HN 0.635 nan 8.290 nan 0.000 0.440 49 F N -0.629 119.452 119.950 0.219 0.000 2.686 49 F HA 0.925 5.361 4.527 -0.152 0.000 0.311 49 F C -1.025 174.902 175.800 0.212 0.000 1.128 49 F CA -0.742 57.393 58.000 0.225 0.000 0.946 49 F CB 1.855 40.980 39.000 0.208 0.000 1.336 49 F HN 0.468 nan 8.300 nan 0.000 0.457 50 T N 1.421 116.198 114.554 0.372 0.000 2.868 50 T HA 0.633 4.894 4.350 -0.149 0.000 0.306 50 T C -2.062 172.793 174.700 0.259 0.000 1.224 50 T CA -0.558 61.695 62.100 0.255 0.000 1.012 50 T CB 1.466 70.415 68.868 0.135 0.000 1.221 50 T HN 0.658 nan 8.240 nan 0.000 0.499 51 L N 5.522 126.857 121.223 0.187 0.000 2.287 51 L HA 0.458 4.709 4.340 -0.149 0.000 0.280 51 L C -1.725 175.215 176.870 0.116 0.000 1.055 51 L CA -1.547 53.349 54.840 0.093 0.000 0.863 51 L CB 0.752 42.768 42.059 -0.072 0.000 1.245 51 L HN 0.469 nan 8.230 nan 0.000 0.432 52 P HA 0.308 nan 4.420 nan 0.000 0.276 52 P C -0.697 176.686 177.300 0.139 0.000 1.261 52 P CA -0.546 62.651 63.100 0.162 0.000 0.800 52 P CB 1.269 33.023 31.700 0.090 0.000 1.066 53 S N 0.176 115.978 115.700 0.169 0.000 2.437 53 S HA 0.492 4.873 4.470 -0.149 0.000 0.305 53 S C -0.029 174.644 174.600 0.122 0.000 1.109 53 S CA -0.601 57.678 58.200 0.132 0.000 1.099 53 S CB 0.176 63.447 63.200 0.119 0.000 1.004 53 S HN 0.246 nan 8.310 nan 0.000 0.475 54 L N 2.497 123.791 121.223 0.119 0.000 2.322 54 L HA 0.450 4.701 4.340 -0.149 0.000 0.281 54 L C 0.251 177.177 176.870 0.093 0.000 1.014 54 L CA -0.751 54.150 54.840 0.102 0.000 0.815 54 L CB 1.317 43.449 42.059 0.122 0.000 1.247 54 L HN 0.545 nan 8.230 nan 0.000 0.421 55 D N 2.486 122.929 120.400 0.072 0.000 2.368 55 D HA -0.077 4.474 4.640 -0.149 0.000 0.250 55 D C 0.782 177.116 176.300 0.056 0.000 1.142 55 D CA 0.284 54.322 54.000 0.062 0.000 0.925 55 D CB 0.130 40.961 40.800 0.052 0.000 0.896 55 D HN 0.584 nan 8.370 nan 0.000 0.525 56 N N 0.346 119.085 118.700 0.064 0.000 1.978 56 N HA -0.263 4.388 4.740 -0.149 0.000 0.217 56 N C 0.044 175.572 175.510 0.029 0.000 0.677 56 N CA 1.424 54.505 53.050 0.052 0.000 4.021 56 N CB -1.389 37.128 38.487 0.050 0.000 0.740 56 N HN 0.291 nan 8.380 nan 0.000 0.276 57 N N 3.174 121.891 118.700 0.027 0.000 2.670 57 N HA 0.130 4.781 4.740 -0.149 0.000 0.296 57 N C -0.967 174.553 175.510 0.017 0.000 1.216 57 N CA 0.279 53.341 53.050 0.019 0.000 1.123 57 N CB -0.382 38.118 38.487 0.020 0.000 1.459 57 N HN 0.497 nan 8.380 nan 0.000 0.509 58 N N -0.964 117.742 118.700 0.010 0.000 2.503 58 N HA 0.176 4.827 4.740 -0.149 0.000 0.287 58 N C -1.061 174.446 175.510 -0.004 0.000 1.096 58 N CA -0.774 52.280 53.050 0.006 0.000 0.936 58 N CB 1.017 39.506 38.487 0.003 0.000 1.570 58 N HN 0.094 nan 8.380 nan 0.000 0.504 59 E N 0.952 121.152 120.200 -0.000 0.000 2.438 59 E HA 0.026 4.287 4.350 -0.149 0.000 0.261 59 E C 0.388 176.981 176.600 -0.011 0.000 1.103 59 E CA -0.123 56.273 56.400 -0.006 0.000 0.959 59 E CB 1.191 30.891 29.700 0.000 0.000 0.958 59 E HN 0.536 nan 8.360 nan 0.000 0.447 60 K N 1.769 122.158 120.400 -0.019 0.000 2.026 60 K HA -0.207 4.024 4.320 -0.149 0.000 0.208 60 K C 1.790 178.386 176.600 -0.008 0.000 1.048 60 K CA 1.493 57.767 56.287 -0.023 0.000 0.929 60 K CB -0.077 32.405 32.500 -0.029 0.000 0.713 60 K HN 0.452 nan 8.250 nan 0.000 0.439 61 E N 0.353 120.552 120.200 -0.002 0.000 2.097 61 E HA -0.189 4.072 4.350 -0.149 0.000 0.196 61 E C 2.058 178.675 176.600 0.028 0.000 1.000 61 E CA 1.707 58.112 56.400 0.007 0.000 0.804 61 E CB -0.195 29.507 29.700 0.004 0.000 0.740 61 E HN 0.293 nan 8.360 nan 0.000 0.454 62 T N 1.493 116.068 114.554 0.035 0.000 2.643 62 T HA -0.115 4.146 4.350 -0.149 0.000 0.264 62 T C 1.982 176.744 174.700 0.103 0.000 1.045 62 T CA 0.881 63.028 62.100 0.080 0.000 1.155 62 T CB -0.272 68.634 68.868 0.064 0.000 0.863 62 T HN 0.085 nan 8.240 nan 0.000 0.420 63 L N 0.502 121.720 121.223 -0.008 0.000 2.079 63 L HA -0.089 4.162 4.340 -0.149 0.000 0.210 63 L C 2.468 179.333 176.870 -0.009 0.000 1.081 63 L CA 1.213 55.993 54.840 -0.099 0.000 0.752 63 L CB -0.618 41.400 42.059 -0.069 0.000 0.896 63 L HN 0.266 nan 8.230 nan 0.000 0.433 64 L N -0.624 120.616 121.223 0.029 0.000 2.179 64 L HA -0.117 4.134 4.340 -0.149 0.000 0.208 64 L C 2.820 179.722 176.870 0.053 0.000 1.096 64 L CA 1.095 55.956 54.840 0.035 0.000 0.779 64 L CB -0.472 41.596 42.059 0.015 0.000 0.922 64 L HN 0.369 nan 8.230 nan 0.000 0.443 65 S N -1.452 114.298 115.700 0.082 0.000 2.442 65 S HA -0.230 4.151 4.470 -0.149 0.000 0.236 65 S C 1.699 176.315 174.600 0.027 0.000 1.007 65 S CA 1.027 59.247 58.200 0.034 0.000 0.965 65 S CB -0.585 62.629 63.200 0.024 0.000 0.773 65 S HN 0.459 nan 8.310 nan 0.000 0.504 66 H N 1.920 120.958 119.070 -0.054 0.000 2.491 66 H HA 0.174 4.705 4.556 -0.040 0.000 0.290 66 H C 1.505 176.784 175.328 -0.081 0.000 1.050 66 H CA 1.316 57.328 56.048 -0.060 0.000 1.309 66 H CB -0.500 29.236 29.762 -0.043 0.000 1.392 66 H HN 0.634 nan 8.280 nan 0.000 0.554 67 N N -0.134 118.588 118.700 0.036 0.000 2.336 67 N HA 0.052 4.703 4.740 -0.149 0.000 0.189 67 N C 0.011 175.479 175.510 -0.071 0.000 1.113 67 N CA -0.318 52.715 53.050 -0.028 0.000 0.858 67 N CB 0.537 39.016 38.487 -0.014 0.000 0.970 67 N HN 0.136 nan 8.380 nan 0.000 0.471 68 I N 1.784 122.275 120.570 -0.132 0.000 2.892 68 I HA -0.019 4.062 4.170 -0.149 0.000 0.287 68 I C 0.116 176.090 176.117 -0.238 0.000 1.205 68 I CA -0.736 60.392 61.300 -0.287 0.000 1.409 68 I CB 0.133 37.896 38.000 -0.396 0.000 1.367 68 I HN -0.025 nan 8.210 nan 0.000 0.597 69 F N 5.060 124.997 119.950 -0.022 0.000 2.490 69 F HA 0.604 5.057 4.527 -0.122 0.000 0.336 69 F C 0.543 176.329 175.800 -0.025 0.000 1.178 69 F CA -0.128 57.858 58.000 -0.024 0.000 1.301 69 F CB -0.419 38.574 39.000 -0.013 0.000 1.175 69 F HN 0.578 nan 8.300 nan 0.000 0.593 70 S N 0.232 116.098 115.700 0.277 0.000 2.819 70 S HA 0.261 4.642 4.470 -0.149 0.000 0.299 70 S C 0.306 174.990 174.600 0.140 0.000 1.192 70 S CA -0.272 58.031 58.200 0.171 0.000 0.847 70 S CB 1.147 64.376 63.200 0.049 0.000 1.224 70 S HN 0.882 nan 8.310 nan 0.000 0.537 71 Q N -0.097 119.753 119.800 0.085 0.000 2.297 71 Q HA 0.081 4.332 4.340 -0.149 0.000 0.204 71 Q C -0.352 175.672 176.000 0.040 0.000 0.962 71 Q CA 1.031 56.867 55.803 0.055 0.000 0.879 71 Q CB -0.309 28.452 28.738 0.039 0.000 0.947 71 Q HN 0.617 nan 8.270 nan 0.000 0.462 72 D N 1.380 121.803 120.400 0.037 0.000 2.392 72 D HA 0.129 4.680 4.640 -0.149 0.000 0.228 72 D C 0.980 177.297 176.300 0.029 0.000 1.074 72 D CA -0.480 53.537 54.000 0.028 0.000 0.838 72 D CB 1.258 42.069 40.800 0.017 0.000 1.067 72 D HN 0.380 nan 8.370 nan 0.000 0.511 73 I N 1.008 121.597 120.570 0.031 0.000 2.916 73 I HA -0.073 4.008 4.170 -0.149 0.000 0.267 73 I C 0.927 177.061 176.117 0.029 0.000 1.263 73 I CA 0.722 62.042 61.300 0.033 0.000 1.471 73 I CB 0.043 38.067 38.000 0.039 0.000 1.089 73 I HN 0.246 nan 8.210 nan 0.000 0.468 74 L N 1.143 122.381 121.223 0.025 0.000 2.607 74 L HA 0.219 4.470 4.340 -0.149 0.000 0.228 74 L C 1.057 177.924 176.870 -0.006 0.000 1.123 74 L CA -0.089 54.765 54.840 0.024 0.000 0.890 74 L CB -0.322 41.760 42.059 0.037 0.000 1.103 74 L HN 0.181 nan 8.230 nan 0.000 0.468 75 K N 3.559 123.947 120.400 -0.020 0.000 2.436 75 K HA 0.100 4.331 4.320 -0.149 0.000 0.282 75 K C -2.045 174.497 176.600 -0.097 0.000 1.044 75 K CA -1.393 54.867 56.287 -0.045 0.000 1.028 75 K CB 0.659 33.136 32.500 -0.038 0.000 0.919 75 K HN -0.115 nan 8.250 nan 0.000 0.474 76 P HA 0.029 nan 4.420 nan 0.000 0.269 76 P C -0.507 176.626 177.300 -0.279 0.000 1.215 76 P CA 0.177 63.165 63.100 -0.187 0.000 0.780 76 P CB 0.695 32.330 31.700 -0.108 0.000 0.898 77 I N 1.777 122.023 120.570 -0.541 0.000 2.412 77 I HA 0.236 4.317 4.170 -0.149 0.000 0.296 77 I C 0.310 176.207 176.117 -0.366 0.000 0.987 77 I CA -1.169 59.800 61.300 -0.551 0.000 1.180 77 I CB 1.621 39.010 38.000 -1.018 0.000 1.340 77 I HN 0.202 nan 8.210 nan 0.000 0.455 78 L N 7.255 128.399 121.223 -0.133 0.000 2.276 78 L HA 0.550 4.801 4.340 -0.149 0.000 0.286 78 L C 0.103 177.027 176.870 0.090 0.000 1.061 78 L CA 0.628 55.464 54.840 -0.007 0.000 0.807 78 L CB 0.892 42.948 42.059 -0.005 0.000 1.177 78 L HN 0.785 nan 8.230 nan 0.000 0.429 79 S N 4.130 119.948 115.700 0.196 0.000 2.851 79 S HA 0.629 5.010 4.470 -0.149 0.000 0.313 79 S C -1.341 173.445 174.600 0.311 0.000 1.163 79 S CA -0.835 57.529 58.200 0.274 0.000 0.850 79 S CB 1.283 64.715 63.200 0.386 0.000 1.245 79 S HN 0.755 nan 8.310 nan 0.000 0.558 80 W N 1.425 122.768 121.300 0.071 0.000 2.883 80 W HA 0.435 5.002 4.660 -0.154 0.000 0.335 80 W C -1.998 174.499 176.519 -0.036 0.000 1.083 80 W CA -0.364 56.994 57.345 0.021 0.000 1.233 80 W CB 2.081 31.544 29.460 0.005 0.000 1.412 80 W HN 0.900 nan 8.180 nan 0.000 0.490 81 D N 3.190 123.303 120.400 -0.478 0.000 2.443 81 D HA 0.136 4.687 4.640 -0.149 0.000 0.221 81 D C 0.890 177.008 176.300 -0.304 0.000 1.097 81 D CA 0.197 53.961 54.000 -0.393 0.000 0.865 81 D CB 0.950 41.386 40.800 -0.606 0.000 1.034 81 D HN 0.439 nan 8.370 nan 0.000 0.511 82 E N 1.760 121.980 120.200 0.034 0.000 2.209 82 E HA -0.133 4.128 4.350 -0.149 0.000 0.196 82 E C 1.709 178.312 176.600 0.005 0.000 0.993 82 E CA 0.783 57.261 56.400 0.130 0.000 0.819 82 E CB 0.352 30.113 29.700 0.102 0.000 0.745 82 E HN 0.397 nan 8.360 nan 0.000 0.477 83 V N 0.339 120.201 119.914 -0.087 0.000 2.283 83 V HA -0.115 3.916 4.120 -0.149 0.000 0.243 83 V C 2.290 178.319 176.094 -0.110 0.000 1.039 83 V CA 1.974 64.224 62.300 -0.084 0.000 1.016 83 V CB -0.666 31.103 31.823 -0.090 0.000 0.650 83 V HN 0.383 nan 8.190 nan 0.000 0.449 84 G N -0.952 107.702 108.800 -0.244 0.000 2.623 84 G HA2 0.298 4.169 3.960 -0.149 0.000 0.214 84 G HA3 0.298 4.169 3.960 -0.149 0.000 0.214 84 G C 1.139 175.899 174.900 -0.234 0.000 1.138 84 G CA 0.654 45.625 45.100 -0.215 0.000 0.794 84 G HN 1.124 nan 8.290 nan 0.000 0.535 85 G N 0.906 109.498 108.800 -0.346 0.000 2.326 85 G HA2 -0.138 3.732 3.960 -0.149 0.000 0.286 85 G HA3 -0.138 3.732 3.960 -0.149 0.000 0.286 85 G C -0.045 174.667 174.900 -0.313 0.000 1.096 85 G CA 0.338 45.381 45.100 -0.095 0.000 1.003 85 G HN 1.324 nan 8.290 nan 0.000 0.503 86 H N -2.509 116.037 119.070 -0.873 0.000 3.014 86 H HA 0.655 5.121 4.556 -0.150 0.000 0.337 86 H C -3.261 171.127 175.328 -1.567 0.000 1.320 86 H CA -1.735 53.637 56.048 -1.126 0.000 1.128 86 H CB 1.486 30.980 29.762 -0.447 0.000 1.862 86 H HN 0.151 nan 8.280 nan 0.000 0.536 87 P HA 0.199 nan 4.420 nan 0.000 0.277 87 P C -0.497 176.774 177.300 -0.049 0.000 1.240 87 P CA -0.478 62.412 63.100 -0.350 0.000 0.798 87 P CB 1.888 33.602 31.700 0.023 0.000 0.979 88 V N 3.256 123.206 119.914 0.061 0.000 2.623 88 V HA 0.288 4.319 4.120 -0.149 0.000 0.304 88 V C -0.166 176.081 176.094 0.254 0.000 1.054 88 V CA -0.686 61.715 62.300 0.168 0.000 0.882 88 V CB 1.758 33.649 31.823 0.113 0.000 1.002 88 V HN 0.410 nan 8.190 nan 0.000 0.424 89 L N 6.892 128.265 121.223 0.250 0.000 2.313 89 L HA 0.850 5.101 4.340 -0.149 0.000 0.283 89 L C -0.931 176.132 176.870 0.323 0.000 1.013 89 L CA 0.026 54.971 54.840 0.174 0.000 0.816 89 L CB 1.238 43.334 42.059 0.061 0.000 1.236 89 L HN 0.807 nan 8.230 nan 0.000 0.419 90 W N 4.046 125.415 121.300 0.114 0.000 3.118 90 W HA 0.564 5.149 4.660 -0.125 0.000 0.328 90 W C -1.672 174.913 176.519 0.110 0.000 1.239 90 W CA -0.879 56.557 57.345 0.153 0.000 1.176 90 W CB 1.148 30.711 29.460 0.171 0.000 1.433 90 W HN 0.668 nan 8.180 nan 0.000 0.562 91 N N 1.339 120.263 118.700 0.372 0.000 2.571 91 N HA 0.764 5.415 4.740 -0.149 0.000 0.273 91 N C -1.629 174.132 175.510 0.418 0.000 1.340 91 N CA -0.980 52.198 53.050 0.214 0.000 0.789 91 N CB 2.615 41.145 38.487 0.071 0.000 1.514 91 N HN 0.663 nan 8.380 nan 0.000 0.499 92 R N -0.611 120.082 120.500 0.321 0.000 2.594 92 R HA 0.325 4.576 4.340 -0.149 0.000 0.265 92 R C -1.843 174.576 176.300 0.197 0.000 1.070 92 R CA -0.459 55.825 56.100 0.305 0.000 0.909 92 R CB 1.524 32.072 30.300 0.414 0.000 1.243 92 R HN 0.916 nan 8.270 nan 0.000 0.455 93 Q N 3.468 123.364 119.800 0.159 0.000 2.456 93 Q HA 0.619 4.870 4.340 -0.149 0.000 0.284 93 Q C -2.855 173.207 176.000 0.104 0.000 1.061 93 Q CA -2.269 53.604 55.803 0.117 0.000 0.799 93 Q CB 3.349 32.147 28.738 0.100 0.000 1.445 93 Q HN 0.310 nan 8.270 nan 0.000 0.411 94 P HA 0.006 nan 4.420 nan 0.000 0.276 94 P C 0.179 177.523 177.300 0.074 0.000 1.230 94 P CA -0.395 62.747 63.100 0.070 0.000 0.776 94 P CB 1.029 32.760 31.700 0.052 0.000 0.888 95 L N 3.802 125.072 121.223 0.079 0.000 2.291 95 L HA -0.120 4.131 4.340 -0.149 0.000 0.214 95 L C 1.524 178.432 176.870 0.064 0.000 1.120 95 L CA 1.868 56.760 54.840 0.086 0.000 0.799 95 L CB -1.418 40.705 42.059 0.106 0.000 0.925 95 L HN 0.384 nan 8.230 nan 0.000 0.446 96 N N -2.523 116.208 118.700 0.051 0.000 2.398 96 N HA -0.049 4.602 4.740 -0.149 0.000 0.188 96 N C 0.581 176.112 175.510 0.036 0.000 1.122 96 N CA 0.423 53.497 53.050 0.040 0.000 0.866 96 N CB -0.454 38.052 38.487 0.032 0.000 0.970 96 N HN 0.258 nan 8.380 nan 0.000 0.462 97 N N -0.062 118.662 118.700 0.041 0.000 2.238 97 N HA 0.216 4.866 4.740 -0.149 0.000 0.235 97 N C -0.217 175.317 175.510 0.039 0.000 1.209 97 N CA -0.153 52.919 53.050 0.036 0.000 0.879 97 N CB 1.117 39.625 38.487 0.036 0.000 1.136 97 N HN 0.218 nan 8.380 nan 0.000 0.517 98 L N 0.958 122.207 121.223 0.044 0.000 2.464 98 L HA 0.255 4.505 4.340 -0.149 0.000 0.224 98 L C 0.506 177.397 176.870 0.036 0.000 1.219 98 L CA 0.117 54.984 54.840 0.045 0.000 0.831 98 L CB 0.322 42.411 42.059 0.050 0.000 1.284 98 L HN 0.202 nan 8.230 nan 0.000 0.522 99 D N -2.571 117.851 120.400 0.036 0.000 2.808 99 D HA -0.003 4.548 4.640 -0.149 0.000 0.294 99 D C -0.224 176.094 176.300 0.029 0.000 1.278 99 D CA -0.642 53.375 54.000 0.027 0.000 0.756 99 D CB 0.581 41.394 40.800 0.023 0.000 1.271 99 D HN 0.512 nan 8.370 nan 0.000 0.425 100 N N -0.182 118.529 118.700 0.019 0.000 2.165 100 N HA -0.278 4.372 4.740 -0.149 0.000 0.200 100 N C 0.710 176.235 175.510 0.025 0.000 0.991 100 N CA 2.197 55.255 53.050 0.015 0.000 0.904 100 N CB -0.409 38.076 38.487 -0.003 0.000 1.068 100 N HN 0.356 nan 8.380 nan 0.000 0.530 101 N N -0.334 118.379 118.700 0.022 0.000 2.336 101 N HA 0.127 4.778 4.740 -0.149 0.000 0.189 101 N C 1.054 176.622 175.510 0.095 0.000 1.113 101 N CA 0.030 53.104 53.050 0.039 0.000 0.858 101 N CB 0.364 38.851 38.487 0.000 0.000 0.970 101 N HN 0.099 nan 8.380 nan 0.000 0.471 102 S N 0.723 116.471 115.700 0.079 0.000 2.343 102 S HA -0.003 4.378 4.470 -0.149 0.000 0.219 102 S C 1.787 176.449 174.600 0.103 0.000 1.033 102 S CA 0.826 59.076 58.200 0.084 0.000 1.014 102 S CB -0.222 63.018 63.200 0.067 0.000 0.915 102 S HN 0.285 nan 8.310 nan 0.000 0.435 103 L N -0.317 120.969 121.223 0.104 0.000 2.083 103 L HA -0.127 4.124 4.340 -0.149 0.000 0.209 103 L C 2.347 179.279 176.870 0.104 0.000 1.083 103 L CA 1.499 56.397 54.840 0.095 0.000 0.752 103 L CB -0.638 41.467 42.059 0.077 0.000 0.899 103 L HN 0.364 nan 8.230 nan 0.000 0.433 104 Y N 1.235 121.550 120.300 0.025 0.000 2.181 104 Y HA -0.257 4.202 4.550 -0.150 0.000 0.288 104 Y C 2.701 178.610 175.900 0.014 0.000 1.146 104 Y CA 2.116 60.226 58.100 0.015 0.000 1.164 104 Y CB -0.355 38.111 38.460 0.010 0.000 0.982 104 Y HN 0.065 nan 8.280 nan 0.000 0.515 105 T N 0.027 114.730 114.554 0.249 0.000 2.777 105 T HA -0.232 4.029 4.350 -0.149 0.000 0.266 105 T C 1.805 176.546 174.700 0.069 0.000 1.040 105 T CA 1.553 63.750 62.100 0.161 0.000 1.141 105 T CB -0.290 68.653 68.868 0.125 0.000 0.868 105 T HN 0.465 nan 8.240 nan 0.000 0.444 106 Q N 0.212 120.050 119.800 0.062 0.000 2.084 106 Q HA -0.108 4.143 4.340 -0.149 0.000 0.202 106 Q C 2.291 178.297 176.000 0.010 0.000 0.978 106 Q CA 1.130 56.961 55.803 0.047 0.000 0.844 106 Q CB -0.227 28.555 28.738 0.073 0.000 0.898 106 Q HN 0.390 nan 8.270 nan 0.000 0.426 107 L N 0.979 122.182 121.223 -0.033 0.000 2.056 107 L HA -0.122 4.129 4.340 -0.149 0.000 0.207 107 L C 2.120 178.921 176.870 -0.114 0.000 1.078 107 L CA 2.082 56.871 54.840 -0.086 0.000 0.749 107 L CB -0.477 41.489 42.059 -0.155 0.000 0.901 107 L HN 0.286 nan 8.230 nan 0.000 0.433 108 E N -1.144 118.974 120.200 -0.136 0.000 2.072 108 E HA -0.220 4.041 4.350 -0.149 0.000 0.191 108 E C 2.112 178.681 176.600 -0.051 0.000 0.985 108 E CA 1.269 57.608 56.400 -0.100 0.000 0.801 108 E CB -0.009 29.663 29.700 -0.047 0.000 0.750 108 E HN 0.401 nan 8.360 nan 0.000 0.452 109 M N 0.252 119.835 119.600 -0.028 0.000 2.175 109 M HA -0.123 4.268 4.480 -0.149 0.000 0.264 109 M C 2.389 178.659 176.300 -0.049 0.000 1.063 109 M CA 0.828 56.113 55.300 -0.025 0.000 1.119 109 M CB -0.772 31.825 32.600 -0.005 0.000 1.377 109 M HN 0.251 nan 8.290 nan 0.000 0.415 110 L N 0.245 121.439 121.223 -0.049 0.000 1.994 110 L HA -0.104 4.147 4.340 -0.149 0.000 0.208 110 L C 2.321 179.104 176.870 -0.146 0.000 1.071 110 L CA 1.537 56.339 54.840 -0.063 0.000 0.745 110 L CB -0.759 41.288 42.059 -0.020 0.000 0.892 110 L HN 0.010 nan 8.230 nan 0.000 0.431 111 V N -0.348 119.474 119.914 -0.154 0.000 2.407 111 V HA -0.320 3.711 4.120 -0.149 0.000 0.248 111 V C 2.550 178.494 176.094 -0.251 0.000 1.055 111 V CA 2.028 64.183 62.300 -0.241 0.000 1.049 111 V CB -0.708 31.062 31.823 -0.089 0.000 0.662 111 V HN 0.575 nan 8.190 nan 0.000 0.455 112 Q N -0.077 119.645 119.800 -0.130 0.000 2.119 112 Q HA -0.086 4.165 4.340 -0.149 0.000 0.201 112 Q C 2.427 178.364 176.000 -0.104 0.000 0.972 112 Q CA 1.488 57.240 55.803 -0.084 0.000 0.847 112 Q CB -0.506 28.208 28.738 -0.040 0.000 0.903 112 Q HN 0.712 nan 8.270 nan 0.000 0.433 113 G N 0.932 109.662 108.800 -0.116 0.000 2.418 113 G HA2 -0.255 3.616 3.960 -0.149 0.000 0.217 113 G HA3 -0.255 3.616 3.960 -0.149 0.000 0.217 113 G C 1.502 176.319 174.900 -0.138 0.000 1.158 113 G CA 0.885 45.930 45.100 -0.090 0.000 0.771 113 G HN 0.414 nan 8.290 nan 0.000 0.545 114 A N 0.814 123.444 122.820 -0.316 0.000 1.933 114 A HA -0.008 4.223 4.320 -0.149 0.000 0.218 114 A C 2.160 179.528 177.584 -0.360 0.000 1.175 114 A CA 1.888 53.621 52.037 -0.508 0.000 0.628 114 A CB -0.368 17.910 19.000 -1.203 0.000 0.814 114 A HN 0.464 nan 8.150 nan 0.000 0.444 115 E N -0.482 119.550 120.200 -0.281 0.000 2.077 115 E HA -0.178 4.083 4.350 -0.149 0.000 0.193 115 E C 2.202 178.837 176.600 0.058 0.000 0.989 115 E CA 1.021 57.445 56.400 0.040 0.000 0.800 115 E CB -0.185 29.560 29.700 0.074 0.000 0.746 115 E HN 0.512 nan 8.360 nan 0.000 0.452 116 R N 0.389 120.902 120.500 0.022 0.000 2.241 116 R HA -0.053 4.198 4.340 -0.149 0.000 0.224 116 R C 2.126 178.492 176.300 0.111 0.000 1.101 116 R CA 0.541 56.679 56.100 0.063 0.000 0.995 116 R CB -0.090 30.242 30.300 0.052 0.000 0.870 116 R HN 0.206 nan 8.270 nan 0.000 0.463 117 L N -0.048 121.222 121.223 0.079 0.000 2.395 117 L HA -0.041 4.209 4.340 -0.149 0.000 0.218 117 L C 1.048 177.964 176.870 0.076 0.000 1.130 117 L CA 0.793 55.669 54.840 0.061 0.000 0.826 117 L CB -0.053 42.015 42.059 0.014 0.000 0.941 117 L HN 0.212 nan 8.230 nan 0.000 0.451 127 R N 0.879 121.412 120.500 0.056 0.000 2.494 127 R HA 0.649 4.900 4.340 -0.149 0.000 0.305 127 R C 0.155 176.541 176.300 0.142 0.000 0.959 127 R CA -0.785 55.361 56.100 0.077 0.000 0.864 127 R CB 2.266 32.594 30.300 0.047 0.000 1.159 127 R HN 0.550 nan 8.270 nan 0.000 0.446 128 S N 3.695 119.475 115.700 0.133 0.000 2.430 128 S HA 0.428 4.809 4.470 -0.149 0.000 0.289 128 S C -0.157 174.562 174.600 0.199 0.000 1.143 128 S CA -0.756 57.528 58.200 0.141 0.000 1.067 128 S CB 0.047 63.289 63.200 0.070 0.000 0.964 128 S HN 0.544 nan 8.310 nan 0.000 0.485 129 F N 0.000 119.957 119.950 0.012 0.000 2.286 129 F HA 0.000 4.437 4.527 -0.149 0.000 0.279 129 F CA 0.000 58.007 58.000 0.011 0.000 1.383 129 F CB 0.000 39.000 39.000 0.001 0.000 1.145 129 F HN 0.000 nan 8.300 nan 0.000 0.574