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 1pqh_1_A DATA FIRST_RESID -2 DATA SEQUENCE RGSMIRTMLQ GKLHRVKVTH ADLHYEGTCA IDQDFLDAAG ILENEAIDIW DATA SEQUENCE NVTNGKRFST YAIAAERGSR IISVNGAAAH XASVGDIVII ASFVTMPDEE DATA SEQUENCE ARTWRPNVAY FEGDNEMKR 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 -2 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.299 176.300 -0.002 0.000 0.893 -2 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 -2 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 -1 G N 0.435 109.233 108.800 -0.003 0.000 2.143 -1 G HA2 -0.153 3.808 3.960 0.000 0.000 0.248 -1 G HA3 -0.153 3.808 3.960 0.000 0.000 0.248 -1 G C 0.485 175.383 174.900 -0.003 0.000 0.991 -1 G CA 0.616 45.715 45.100 -0.003 0.000 0.689 -1 G HN 1.662 nan 8.290 nan 0.000 0.522 0 S N 0.450 116.149 115.700 -0.003 0.000 2.568 0 S HA 0.443 4.914 4.470 0.000 0.000 0.282 0 S C 0.847 175.445 174.600 -0.004 0.000 1.338 0 S CA -0.113 58.085 58.200 -0.002 0.000 1.045 0 S CB 0.814 64.012 63.200 -0.003 0.000 0.873 0 S HN 0.462 nan 8.310 nan 0.000 0.516 1 M N 4.607 124.206 119.600 -0.002 0.000 2.217 1 M HA 0.195 4.675 4.480 0.000 0.000 0.352 1 M C -1.262 175.035 176.300 -0.006 0.000 1.376 1 M CA 0.164 55.462 55.300 -0.003 0.000 1.107 1 M CB -0.238 32.362 32.600 0.001 0.000 1.723 1 M HN 0.390 nan 8.290 nan 0.000 0.461 2 I N 6.285 126.850 120.570 -0.009 0.000 2.354 2 I HA 0.424 4.595 4.170 0.000 0.000 0.292 2 I C 0.242 176.351 176.117 -0.013 0.000 0.989 2 I CA -0.527 60.763 61.300 -0.016 0.000 1.188 2 I CB 1.185 39.174 38.000 -0.020 0.000 1.342 2 I HN 0.636 nan 8.210 nan 0.000 0.457 3 R N 3.602 124.093 120.500 -0.016 0.000 2.500 3 R HA 0.490 4.830 4.340 0.000 0.000 0.277 3 R C -0.404 175.891 176.300 -0.009 0.000 1.026 3 R CA -0.540 55.556 56.100 -0.005 0.000 1.058 3 R CB 1.194 31.495 30.300 0.003 0.000 1.078 3 R HN 0.466 nan 8.270 nan 0.000 0.509 4 T N 3.753 118.319 114.554 0.020 0.000 2.743 4 T HA 0.428 4.778 4.350 0.000 0.000 0.292 4 T C 0.094 174.888 174.700 0.157 0.000 0.972 4 T CA -0.461 61.675 62.100 0.060 0.000 0.967 4 T CB 0.563 69.447 68.868 0.026 0.000 0.926 4 T HN 0.128 nan 8.240 nan 0.000 0.459 5 M N 2.989 122.685 119.600 0.160 0.000 2.535 5 M HA 0.427 4.907 4.480 0.000 0.000 0.314 5 M C -0.423 175.970 176.300 0.155 0.000 1.153 5 M CA -1.520 53.876 55.300 0.161 0.000 0.924 5 M CB 1.659 34.211 32.600 -0.080 0.000 1.710 5 M HN 0.430 nan 8.290 nan 0.000 0.451 6 L N 3.421 124.676 121.223 0.054 0.000 2.615 6 L HA -0.034 4.306 4.340 0.000 0.000 0.271 6 L C 1.408 178.284 176.870 0.011 0.000 1.183 6 L CA 0.899 55.495 54.840 -0.407 0.000 0.933 6 L CB 0.215 42.135 42.059 -0.231 0.000 1.199 6 L HN 0.751 nan 8.230 nan 0.000 0.487 7 Q N 3.963 123.705 119.800 -0.097 0.000 2.123 7 Q HA 0.198 4.539 4.340 0.000 0.000 0.196 7 Q C 0.400 176.505 176.000 0.174 0.000 0.958 7 Q CA 1.135 57.054 55.803 0.193 0.000 0.841 7 Q CB 0.429 29.192 28.738 0.041 0.000 0.915 7 Q HN 0.855 nan 8.270 nan 0.000 0.455 8 G N 0.118 108.894 108.800 -0.041 0.000 2.523 8 G HA2 0.485 4.445 3.960 0.000 0.000 0.291 8 G HA3 0.485 4.445 3.960 0.000 0.000 0.291 8 G C -1.871 172.948 174.900 -0.135 0.000 1.450 8 G CA -0.405 44.659 45.100 -0.060 0.000 0.790 8 G HN 0.169 nan 8.290 nan 0.000 0.496 9 K N -0.725 119.603 120.400 -0.119 0.000 2.568 9 K HA 0.688 5.008 4.320 0.000 0.000 0.273 9 K C -1.561 174.990 176.600 -0.081 0.000 0.951 9 K CA -1.082 55.128 56.287 -0.128 0.000 0.854 9 K CB 1.822 34.245 32.500 -0.128 0.000 1.424 9 K HN 0.396 nan 8.250 nan 0.000 0.427 10 L N 3.016 124.199 121.223 -0.067 0.000 2.262 10 L HA 0.310 4.650 4.340 0.000 0.000 0.288 10 L C -0.194 176.680 176.870 0.006 0.000 1.035 10 L CA -0.774 54.062 54.840 -0.006 0.000 0.820 10 L CB 0.847 42.798 42.059 -0.179 0.000 1.204 10 L HN 0.649 nan 8.230 nan 0.000 0.424 11 H N 6.309 125.385 119.070 0.010 0.000 2.640 11 H HA 0.261 4.817 4.556 0.000 0.000 0.297 11 H C -0.130 175.274 175.328 0.126 0.000 1.073 11 H CA -0.430 55.631 56.048 0.021 0.000 1.305 11 H CB 0.405 30.120 29.762 -0.079 0.000 1.404 11 H HN 0.630 nan 8.280 nan 0.000 0.459 12 R N 2.401 122.718 120.500 -0.305 0.000 3.322 12 R HA -0.160 4.181 4.340 0.000 0.000 0.266 12 R C 0.099 176.295 176.300 -0.174 0.000 1.072 12 R CA 0.615 56.543 56.100 -0.288 0.000 0.715 12 R CB -2.255 27.777 30.300 -0.448 0.000 1.199 12 R HN 0.437 nan 8.270 nan 0.000 0.421 13 V N -1.707 118.039 119.914 -0.280 0.000 3.003 13 V HA 0.374 4.494 4.120 0.000 0.000 0.305 13 V C 0.713 176.698 176.094 -0.182 0.000 1.078 13 V CA -0.412 61.655 62.300 -0.387 0.000 1.083 13 V CB 1.691 33.127 31.823 -0.644 0.000 1.039 13 V HN 0.273 nan 8.190 nan 0.000 0.481 14 K N 2.231 122.557 120.400 -0.124 0.000 2.206 14 K HA 0.586 4.906 4.320 0.000 0.000 0.264 14 K C -0.987 175.599 176.600 -0.024 0.000 0.967 14 K CA -0.774 55.485 56.287 -0.048 0.000 0.844 14 K CB 1.872 34.364 32.500 -0.014 0.000 1.099 14 K HN 0.703 nan 8.250 nan 0.000 0.441 15 V N 4.029 123.939 119.914 -0.006 0.000 2.529 15 V HA -0.033 4.088 4.120 0.000 0.000 0.292 15 V C 1.420 177.531 176.094 0.027 0.000 1.028 15 V CA 0.512 62.820 62.300 0.014 0.000 1.074 15 V CB 0.867 32.703 31.823 0.022 0.000 0.958 15 V HN 1.075 nan 8.190 nan 0.000 0.481 16 T N 0.672 115.256 114.554 0.050 0.000 3.014 16 T HA 0.180 4.530 4.350 0.000 0.000 0.250 16 T C 0.314 175.086 174.700 0.119 0.000 1.060 16 T CA 0.256 62.397 62.100 0.069 0.000 1.040 16 T CB -0.052 68.857 68.868 0.068 0.000 0.971 16 T HN 0.732 nan 8.240 nan 0.000 0.497 17 H N -0.168 118.896 119.070 -0.011 0.000 3.038 17 H HA 0.635 5.191 4.556 0.000 0.000 0.362 17 H C -1.831 173.483 175.328 -0.024 0.000 1.167 17 H CA -0.203 55.835 56.048 -0.017 0.000 1.197 17 H CB 1.910 31.660 29.762 -0.020 0.000 1.840 17 H HN 0.324 nan 8.280 nan 0.000 0.540 18 A N 4.120 126.724 122.820 -0.360 0.000 2.497 18 A HA 0.402 4.722 4.320 0.000 0.000 0.280 18 A C -1.822 175.584 177.584 -0.297 0.000 1.065 18 A CA -0.581 51.331 52.037 -0.208 0.000 0.781 18 A CB 0.945 19.863 19.000 -0.136 0.000 1.289 18 A HN 0.627 nan 8.150 nan 0.000 0.415 19 D N 2.771 123.062 120.400 -0.183 0.000 2.505 19 D HA 0.390 5.031 4.640 0.000 0.000 0.250 19 D C 0.494 176.719 176.300 -0.125 0.000 1.164 19 D CA -0.469 53.453 54.000 -0.131 0.000 0.870 19 D CB 1.626 42.440 40.800 0.023 0.000 1.160 19 D HN 0.257 nan 8.370 nan 0.000 0.549 20 L N 4.464 125.550 121.223 -0.229 0.000 2.023 20 L HA 0.020 4.360 4.340 0.000 0.000 0.205 20 L C 1.459 178.167 176.870 -0.269 0.000 1.073 20 L CA 1.980 56.599 54.840 -0.370 0.000 0.745 20 L CB -0.365 41.285 42.059 -0.682 0.000 0.900 20 L HN 0.558 nan 8.230 nan 0.000 0.435 21 H N -3.274 115.759 119.070 -0.062 0.000 2.370 21 H HA 0.020 4.576 4.556 0.000 0.000 0.304 21 H C 1.709 177.030 175.328 -0.012 0.000 1.055 21 H CA 1.846 57.875 56.048 -0.031 0.000 1.373 21 H CB -0.364 29.381 29.762 -0.028 0.000 1.423 21 H HN 0.358 nan 8.280 nan 0.000 0.533 22 Y N 0.603 120.983 120.300 0.133 0.000 2.462 22 Y HA 0.368 4.918 4.550 0.000 0.000 0.261 22 Y C 0.350 176.287 175.900 0.061 0.000 1.146 22 Y CA -0.228 57.922 58.100 0.085 0.000 1.283 22 Y CB 0.069 38.575 38.460 0.076 0.000 1.090 22 Y HN 0.213 nan 8.280 nan 0.000 0.526 23 E N -1.785 118.447 120.200 0.054 0.000 2.392 23 E HA 0.572 4.922 4.350 0.000 0.000 0.269 23 E C 0.795 177.404 176.600 0.016 0.000 0.924 23 E CA -0.127 56.297 56.400 0.040 0.000 0.784 23 E CB 2.112 31.850 29.700 0.064 0.000 1.292 23 E HN 0.245 nan 8.360 nan 0.000 0.447 24 G N 0.181 108.987 108.800 0.010 0.000 2.826 24 G HA2 0.043 4.003 3.960 0.000 0.000 0.197 24 G HA3 0.043 4.003 3.960 0.000 0.000 0.197 24 G C 0.126 175.007 174.900 -0.031 0.000 1.072 24 G CA 0.056 45.156 45.100 -0.001 0.000 0.733 24 G HN 0.385 nan 8.290 nan 0.000 0.674 25 T N 1.141 115.670 114.554 -0.042 0.000 2.806 25 T HA 0.357 4.707 4.350 0.000 0.000 0.290 25 T C 0.081 174.694 174.700 -0.144 0.000 0.966 25 T CA -0.404 61.618 62.100 -0.130 0.000 1.060 25 T CB 1.728 70.557 68.868 -0.065 0.000 0.927 25 T HN 0.278 nan 8.240 nan 0.000 0.485 26 C N 3.606 122.768 119.300 -0.230 0.000 2.657 26 C HA 0.570 5.030 4.460 0.000 0.000 0.420 26 C C 0.584 175.493 174.990 -0.135 0.000 1.323 26 C CA -0.205 58.722 59.018 -0.152 0.000 1.894 26 C CB -1.749 25.892 27.740 -0.165 0.000 2.681 26 C HN 0.988 nan 8.230 nan 0.000 0.613 27 A N 6.367 129.139 122.820 -0.079 0.000 2.449 27 A HA 0.867 5.187 4.320 0.000 0.000 0.302 27 A C -1.001 176.548 177.584 -0.059 0.000 1.048 27 A CA -0.490 51.505 52.037 -0.070 0.000 0.708 27 A CB 0.906 19.861 19.000 -0.074 0.000 1.274 27 A HN 0.845 nan 8.150 nan 0.000 0.410 28 I N 1.432 121.966 120.570 -0.061 0.000 2.569 28 I HA 0.221 4.391 4.170 0.000 0.000 0.290 28 I C -0.734 175.302 176.117 -0.135 0.000 1.088 28 I CA -0.786 60.480 61.300 -0.056 0.000 1.047 28 I CB 2.088 40.090 38.000 0.002 0.000 1.237 28 I HN 0.737 nan 8.210 nan 0.000 0.421 29 D N 4.645 124.855 120.400 -0.316 0.000 2.658 29 D HA -0.153 4.488 4.640 0.000 0.000 0.230 29 D C 0.971 177.091 176.300 -0.300 0.000 1.118 29 D CA 0.713 54.419 54.000 -0.490 0.000 0.848 29 D CB 1.118 41.201 40.800 -1.195 0.000 1.160 29 D HN 0.564 nan 8.370 nan 0.000 0.497 30 Q N 3.048 122.745 119.800 -0.171 0.000 2.197 30 Q HA -0.194 4.146 4.340 0.000 0.000 0.207 30 Q C 0.968 176.955 176.000 -0.022 0.000 0.984 30 Q CA 1.868 57.630 55.803 -0.068 0.000 0.869 30 Q CB 0.044 28.752 28.738 -0.050 0.000 0.906 30 Q HN 0.514 nan 8.270 nan 0.000 0.426 31 D N -0.860 119.506 120.400 -0.055 0.000 2.144 31 D HA -0.146 4.494 4.640 0.000 0.000 0.199 31 D C 1.395 177.856 176.300 0.268 0.000 0.984 31 D CA 0.922 54.967 54.000 0.075 0.000 0.834 31 D CB -0.180 40.670 40.800 0.083 0.000 0.955 31 D HN 0.291 nan 8.370 nan 0.000 0.465 32 F N 0.818 120.822 119.950 0.090 0.000 2.146 32 F HA 0.007 4.534 4.527 0.000 0.000 0.298 32 F C 2.473 178.319 175.800 0.076 0.000 1.096 32 F CA 0.149 58.233 58.000 0.140 0.000 1.275 32 F CB -1.267 37.781 39.000 0.081 0.000 1.008 32 F HN -0.048 nan 8.300 nan 0.000 0.480 33 L N -0.169 121.183 121.223 0.215 0.000 2.013 33 L HA -0.262 4.078 4.340 0.000 0.000 0.212 33 L C 2.221 179.150 176.870 0.098 0.000 1.073 33 L CA 1.573 56.480 54.840 0.113 0.000 0.753 33 L CB -0.772 41.323 42.059 0.060 0.000 0.890 33 L HN 0.044 nan 8.230 nan 0.000 0.432 34 D N 0.166 120.623 120.400 0.096 0.000 2.104 34 D HA -0.177 4.464 4.640 0.000 0.000 0.194 34 D C 2.217 178.563 176.300 0.076 0.000 0.994 34 D CA 1.595 55.640 54.000 0.074 0.000 0.830 34 D CB -0.125 40.715 40.800 0.065 0.000 0.959 34 D HN 0.334 nan 8.370 nan 0.000 0.452 35 A N 0.587 123.472 122.820 0.109 0.000 1.933 35 A HA 0.022 4.342 4.320 0.000 0.000 0.218 35 A C 2.128 179.739 177.584 0.045 0.000 1.175 35 A CA 1.932 54.014 52.037 0.075 0.000 0.628 35 A CB -0.402 18.655 19.000 0.096 0.000 0.814 35 A HN 0.235 nan 8.150 nan 0.000 0.444 36 A N -1.947 120.911 122.820 0.065 0.000 2.275 36 A HA 0.436 4.756 4.320 0.000 0.000 0.212 36 A C 1.740 179.342 177.584 0.030 0.000 1.201 36 A CA 1.082 53.136 52.037 0.027 0.000 0.843 36 A CB -0.856 18.159 19.000 0.025 0.000 0.873 36 A HN 1.827 nan 8.150 nan 0.000 0.492 37 G N -0.396 108.432 108.800 0.046 0.000 2.168 37 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 37 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 37 G C 0.144 175.075 174.900 0.051 0.000 0.997 37 G CA 0.560 45.695 45.100 0.058 0.000 0.708 37 G HN 0.509 nan 8.290 nan 0.000 0.520 38 I N 0.629 121.224 120.570 0.040 0.000 2.428 38 I HA 0.397 4.568 4.170 0.000 0.000 0.289 38 I C 1.010 177.149 176.117 0.036 0.000 1.019 38 I CA -0.661 60.656 61.300 0.030 0.000 1.351 38 I CB 0.974 38.982 38.000 0.015 0.000 1.412 38 I HN -0.040 nan 8.210 nan 0.000 0.513 39 L N 5.196 126.440 121.223 0.035 0.000 2.360 39 L HA 0.372 4.713 4.340 0.000 0.000 0.271 39 L C 0.384 177.281 176.870 0.045 0.000 1.057 39 L CA -0.858 54.003 54.840 0.036 0.000 0.803 39 L CB 0.762 42.840 42.059 0.031 0.000 1.207 39 L HN 0.545 nan 8.230 nan 0.000 0.445 40 E N 2.438 122.664 120.200 0.044 0.000 2.529 40 E HA -0.089 4.261 4.350 0.000 0.000 0.259 40 E C -0.096 176.550 176.600 0.077 0.000 0.966 40 E CA 0.335 56.771 56.400 0.061 0.000 0.937 40 E CB 0.130 29.857 29.700 0.046 0.000 0.923 40 E HN 0.562 nan 8.360 nan 0.000 0.468 41 N N 1.429 120.215 118.700 0.144 0.000 2.909 41 N HA -0.202 4.538 4.740 0.000 0.000 0.242 41 N C -0.283 175.278 175.510 0.086 0.000 0.975 41 N CA 1.074 54.203 53.050 0.131 0.000 0.921 41 N CB -0.893 37.599 38.487 0.008 0.000 1.112 41 N HN 0.638 nan 8.380 nan 0.000 0.581 42 E N 0.758 121.017 120.200 0.098 0.000 2.354 42 E HA 0.483 4.833 4.350 0.000 0.000 0.269 42 E C 0.293 176.958 176.600 0.109 0.000 1.036 42 E CA -0.146 56.297 56.400 0.072 0.000 0.876 42 E CB 0.690 30.419 29.700 0.050 0.000 1.009 42 E HN 0.279 nan 8.360 nan 0.000 0.416 43 A N 5.005 127.876 122.820 0.086 0.000 2.546 43 A HA 0.278 4.599 4.320 0.000 0.000 0.243 43 A C 0.147 177.768 177.584 0.063 0.000 1.063 43 A CA 0.201 52.295 52.037 0.095 0.000 0.757 43 A CB -0.405 18.638 19.000 0.073 0.000 0.991 43 A HN 0.596 nan 8.150 nan 0.000 0.503 44 I N -0.872 119.716 120.570 0.031 0.000 2.828 44 I HA 0.599 4.770 4.170 0.000 0.000 0.302 44 I C -1.313 174.724 176.117 -0.133 0.000 1.101 44 I CA -1.087 60.178 61.300 -0.058 0.000 1.031 44 I CB 2.472 40.408 38.000 -0.106 0.000 1.231 44 I HN 0.356 nan 8.210 nan 0.000 0.427 45 D N 5.630 125.883 120.400 -0.245 0.000 2.168 45 D HA 0.573 5.214 4.640 0.000 0.000 0.246 45 D C -0.501 175.329 176.300 -0.783 0.000 1.050 45 D CA -0.003 53.734 54.000 -0.437 0.000 0.857 45 D CB 2.884 43.477 40.800 -0.345 0.000 1.169 45 D HN 0.445 nan 8.370 nan 0.000 0.453 46 I N 1.653 121.701 120.570 -0.869 0.000 2.389 46 I HA 0.266 4.436 4.170 0.000 0.000 0.288 46 I C -0.713 175.079 176.117 -0.541 0.000 0.999 46 I CA -0.833 59.954 61.300 -0.855 0.000 1.129 46 I CB 1.668 39.023 38.000 -1.076 0.000 1.288 46 I HN 0.119 nan 8.210 nan 0.000 0.444 47 W N 5.113 126.312 121.300 -0.169 0.000 2.362 47 W HA 0.311 4.971 4.660 0.000 0.000 0.316 47 W C 0.000 176.516 176.519 -0.006 0.000 1.024 47 W CA -1.038 56.277 57.345 -0.051 0.000 1.270 47 W CB 0.780 30.237 29.460 -0.005 0.000 1.273 47 W HN 0.402 nan 8.180 nan 0.000 0.424 48 N N 2.465 121.314 118.700 0.249 0.000 2.415 48 N HA 0.107 4.847 4.740 0.000 0.000 0.246 48 N C 0.727 176.323 175.510 0.144 0.000 1.078 48 N CA 0.067 53.224 53.050 0.179 0.000 0.942 48 N CB 1.507 40.117 38.487 0.206 0.000 1.140 48 N HN 0.129 nan 8.380 nan 0.000 0.501 49 V N 3.193 123.176 119.914 0.115 0.000 2.515 49 V HA -0.179 3.941 4.120 0.000 0.000 0.250 49 V C 2.026 178.161 176.094 0.068 0.000 1.058 49 V CA 1.740 64.094 62.300 0.090 0.000 1.064 49 V CB -0.633 31.233 31.823 0.072 0.000 0.675 49 V HN 0.637 nan 8.190 nan 0.000 0.461 50 T N 1.623 116.215 114.554 0.062 0.000 2.770 50 T HA -0.107 4.243 4.350 0.000 0.000 0.263 50 T C 1.549 176.280 174.700 0.051 0.000 1.039 50 T CA 1.801 63.930 62.100 0.049 0.000 1.142 50 T CB -0.299 68.594 68.868 0.041 0.000 0.868 50 T HN 0.740 nan 8.240 nan 0.000 0.435 51 N N -0.088 118.651 118.700 0.065 0.000 2.171 51 N HA 0.258 4.998 4.740 0.000 0.000 0.212 51 N C 1.269 176.820 175.510 0.069 0.000 1.184 51 N CA 0.766 53.853 53.050 0.061 0.000 0.888 51 N CB 0.092 38.613 38.487 0.058 0.000 1.038 51 N HN 0.417 nan 8.380 nan 0.000 0.517 52 G N 0.223 109.074 108.800 0.084 0.000 2.205 52 G HA2 -0.339 3.621 3.960 0.000 0.000 0.261 52 G HA3 -0.339 3.621 3.960 0.000 0.000 0.261 52 G C -0.199 174.770 174.900 0.115 0.000 0.980 52 G CA 0.409 45.559 45.100 0.083 0.000 0.632 52 G HN 0.478 nan 8.290 nan 0.000 0.533 53 K N 0.490 120.980 120.400 0.151 0.000 2.355 53 K HA 0.505 4.826 4.320 0.000 0.000 0.270 53 K C 0.526 177.312 176.600 0.309 0.000 1.003 53 K CA 0.151 56.562 56.287 0.206 0.000 0.957 53 K CB 0.461 33.082 32.500 0.202 0.000 0.939 53 K HN 0.329 nan 8.250 nan 0.000 0.482 54 R N 2.565 123.265 120.500 0.335 0.000 2.532 54 R HA 0.432 4.772 4.340 0.000 0.000 0.297 54 R C -1.017 175.533 176.300 0.416 0.000 0.984 54 R CA -0.723 55.605 56.100 0.380 0.000 0.884 54 R CB 0.975 31.453 30.300 0.296 0.000 1.182 54 R HN 0.550 nan 8.270 nan 0.000 0.442 55 F N -1.723 118.330 119.950 0.171 0.000 2.711 55 F HA 0.694 5.221 4.527 0.000 0.000 0.313 55 F C -1.182 174.660 175.800 0.070 0.000 1.141 55 F CA -1.048 57.012 58.000 0.100 0.000 0.941 55 F CB 1.663 40.703 39.000 0.066 0.000 1.349 55 F HN 0.194 nan 8.300 nan 0.000 0.464 56 S N 0.595 116.410 115.700 0.192 0.000 2.513 56 S HA 0.807 5.277 4.470 0.000 0.000 0.299 56 S C -0.591 174.115 174.600 0.175 0.000 1.087 56 S CA -0.379 57.867 58.200 0.076 0.000 1.012 56 S CB 1.959 65.211 63.200 0.087 0.000 1.044 56 S HN 1.040 nan 8.310 nan 0.000 0.485 57 T N 0.928 115.548 114.554 0.111 0.000 2.626 57 T HA 0.675 5.025 4.350 0.000 0.000 0.285 57 T C -2.178 172.632 174.700 0.183 0.000 1.194 57 T CA -0.481 61.718 62.100 0.164 0.000 1.112 57 T CB 0.237 69.200 68.868 0.158 0.000 1.714 57 T HN 0.672 nan 8.240 nan 0.000 0.457 58 Y N -0.391 119.930 120.300 0.035 0.000 2.615 58 Y HA 0.910 5.460 4.550 0.000 0.000 0.341 58 Y C -0.944 174.964 175.900 0.013 0.000 1.089 58 Y CA -1.237 56.871 58.100 0.013 0.000 1.049 58 Y CB 1.104 39.573 38.460 0.015 0.000 1.296 58 Y HN 0.793 nan 8.280 nan 0.000 0.470 59 A N 2.582 125.399 122.820 -0.006 0.000 2.413 59 A HA 0.831 5.151 4.320 0.000 0.000 0.307 59 A C -0.837 176.772 177.584 0.041 0.000 1.087 59 A CA -0.809 51.169 52.037 -0.098 0.000 0.750 59 A CB 0.992 19.957 19.000 -0.060 0.000 1.296 59 A HN 1.122 nan 8.150 nan 0.000 0.423 60 I N -1.142 119.423 120.570 -0.008 0.000 2.947 60 I HA 0.857 5.027 4.170 0.000 0.000 0.314 60 I C 0.319 176.432 176.117 -0.005 0.000 1.028 60 I CA -1.119 60.203 61.300 0.037 0.000 1.077 60 I CB 1.930 39.960 38.000 0.050 0.000 1.274 60 I HN 0.653 nan 8.210 nan 0.000 0.485 61 A N 2.564 125.381 122.820 -0.004 0.000 2.366 61 A HA 0.719 5.039 4.320 0.000 0.000 0.272 61 A C 0.202 177.755 177.584 -0.051 0.000 1.135 61 A CA -0.179 51.840 52.037 -0.029 0.000 0.804 61 A CB 0.133 19.121 19.000 -0.021 0.000 1.064 61 A HN 1.040 nan 8.150 nan 0.000 0.499 62 A N 1.785 124.555 122.820 -0.082 0.000 2.264 62 A HA 0.552 4.872 4.320 0.000 0.000 0.304 62 A C 0.437 177.957 177.584 -0.108 0.000 1.100 62 A CA -0.530 51.447 52.037 -0.100 0.000 0.839 62 A CB 0.155 19.079 19.000 -0.126 0.000 1.121 62 A HN 0.923 nan 8.150 nan 0.000 0.496 63 E N 0.726 120.868 120.200 -0.097 0.000 2.608 63 E HA -0.053 4.298 4.350 0.000 0.000 0.259 63 E C -0.184 176.348 176.600 -0.114 0.000 0.951 63 E CA 0.219 56.566 56.400 -0.087 0.000 0.945 63 E CB 0.290 29.945 29.700 -0.074 0.000 0.916 63 E HN 0.479 nan 8.360 nan 0.000 0.477 64 R N 2.293 122.738 120.500 -0.091 0.000 2.538 64 R HA 0.026 4.366 4.340 0.000 0.000 0.282 64 R C 1.047 177.290 176.300 -0.094 0.000 1.009 64 R CA 1.096 57.138 56.100 -0.097 0.000 1.063 64 R CB 0.218 30.486 30.300 -0.054 0.000 0.945 64 R HN 0.915 nan 8.270 nan 0.000 0.414 65 G N 1.166 109.892 108.800 -0.123 0.000 2.199 65 G HA2 -0.363 3.598 3.960 0.000 0.000 0.254 65 G HA3 -0.363 3.598 3.960 0.000 0.000 0.254 65 G C 0.893 175.739 174.900 -0.091 0.000 0.982 65 G CA 0.579 45.632 45.100 -0.079 0.000 0.632 65 G HN 0.678 nan 8.290 nan 0.000 0.529 66 S N 0.199 115.815 115.700 -0.140 0.000 2.453 66 S HA 0.066 4.536 4.470 0.000 0.000 0.231 66 S C 1.516 176.046 174.600 -0.117 0.000 1.005 66 S CA 1.231 59.361 58.200 -0.116 0.000 0.949 66 S CB -0.284 62.840 63.200 -0.126 0.000 0.774 66 S HN 1.036 nan 8.310 nan 0.000 0.510 67 R N -0.042 120.320 120.500 -0.231 0.000 3.758 67 R HA -0.123 4.217 4.340 0.000 0.000 0.299 67 R C -0.730 175.545 176.300 -0.042 0.000 1.182 67 R CA 0.890 56.905 56.100 -0.143 0.000 0.809 67 R CB -2.428 27.972 30.300 0.166 0.000 1.249 67 R HN 0.536 nan 8.270 nan 0.000 0.497 68 I N 1.752 122.234 120.570 -0.147 0.000 2.529 68 I HA 0.085 4.255 4.170 0.000 0.000 0.284 68 I C 0.839 176.945 176.117 -0.018 0.000 1.082 68 I CA 0.124 61.386 61.300 -0.063 0.000 1.406 68 I CB 0.684 38.624 38.000 -0.099 0.000 1.405 68 I HN 0.010 nan 8.210 nan 0.000 0.548 69 I N 5.675 126.264 120.570 0.031 0.000 2.466 69 I HA 0.181 4.351 4.170 0.000 0.000 0.279 69 I C -0.250 175.889 176.117 0.035 0.000 1.033 69 I CA -0.039 61.277 61.300 0.027 0.000 1.123 69 I CB 1.192 39.202 38.000 0.017 0.000 1.237 69 I HN 0.406 nan 8.210 nan 0.000 0.460 70 S N 5.619 121.334 115.700 0.025 0.000 2.456 70 S HA 0.640 5.110 4.470 0.000 0.000 0.316 70 S C -0.554 174.074 174.600 0.048 0.000 1.089 70 S CA -0.357 57.884 58.200 0.068 0.000 1.101 70 S CB 1.103 64.318 63.200 0.025 0.000 0.995 70 S HN 0.284 nan 8.310 nan 0.000 0.468 71 V N 7.266 127.216 119.914 0.059 0.000 2.304 71 V HA 0.504 4.624 4.120 0.000 0.000 0.278 71 V C -0.252 175.841 176.094 -0.002 0.000 1.018 71 V CA -0.825 61.501 62.300 0.044 0.000 0.814 71 V CB 0.866 32.741 31.823 0.086 0.000 1.021 71 V HN 0.793 nan 8.190 nan 0.000 0.440 72 N N 2.435 121.126 118.700 -0.016 0.000 2.653 72 N HA 0.764 5.505 4.740 0.000 0.000 0.294 72 N C 0.561 176.029 175.510 -0.071 0.000 1.305 72 N CA 0.388 53.416 53.050 -0.037 0.000 0.827 72 N CB 1.927 40.419 38.487 0.009 0.000 1.415 72 N HN 0.788 nan 8.380 nan 0.000 0.546 73 G N 0.436 109.190 108.800 -0.076 0.000 2.552 73 G HA2 -0.259 3.701 3.960 0.000 0.000 0.265 73 G HA3 -0.259 3.701 3.960 0.000 0.000 0.265 73 G C 0.844 175.677 174.900 -0.112 0.000 1.234 73 G CA 0.930 45.987 45.100 -0.072 0.000 0.944 73 G HN 0.793 nan 8.290 nan 0.000 0.568 74 A N -0.709 122.077 122.820 -0.057 0.000 1.978 74 A HA 0.244 4.564 4.320 0.000 0.000 0.220 74 A C 2.959 180.490 177.584 -0.088 0.000 1.170 74 A CA 3.398 55.426 52.037 -0.015 0.000 0.636 74 A CB -0.941 18.073 19.000 0.023 0.000 0.810 74 A HN 2.374 nan 8.150 nan 0.000 0.448 75 A N -0.382 122.337 122.820 -0.167 0.000 2.125 75 A HA 0.240 4.561 4.320 0.000 0.000 0.219 75 A C 2.252 179.637 177.584 -0.331 0.000 1.156 75 A CA 1.526 53.345 52.037 -0.363 0.000 0.671 75 A CB -0.718 18.133 19.000 -0.248 0.000 0.794 75 A HN 1.066 nan 8.150 nan 0.000 0.459 76 A N -0.816 121.855 122.820 -0.248 0.000 2.172 76 A HA -0.002 4.318 4.320 0.000 0.000 0.216 76 A C 1.195 178.603 177.584 -0.293 0.000 1.154 76 A CA 0.340 52.223 52.037 -0.256 0.000 0.701 76 A CB -0.608 18.227 19.000 -0.274 0.000 0.789 76 A HN 0.634 nan 8.150 nan 0.000 0.465 80 S N -0.613 115.084 115.700 -0.004 0.000 2.595 80 S HA 0.639 5.109 4.470 0.000 0.000 0.281 80 S C -0.358 174.233 174.600 -0.016 0.000 1.117 80 S CA -0.629 57.555 58.200 -0.027 0.000 0.873 80 S CB 1.766 64.953 63.200 -0.022 0.000 1.108 80 S HN 1.208 nan 8.310 nan 0.000 0.477 81 V N 2.312 122.207 119.914 -0.032 0.000 2.557 81 V HA 0.347 4.467 4.120 0.000 0.000 0.301 81 V C 1.499 177.590 176.094 -0.004 0.000 1.026 81 V CA 1.952 64.242 62.300 -0.017 0.000 1.137 81 V CB -0.136 31.669 31.823 -0.030 0.000 0.917 81 V HN 1.356 nan 8.190 nan 0.000 0.484 82 G N 3.963 112.766 108.800 0.006 0.000 2.254 82 G HA2 -0.185 3.775 3.960 0.000 0.000 0.225 82 G HA3 -0.185 3.775 3.960 0.000 0.000 0.225 82 G C -0.015 174.891 174.900 0.010 0.000 1.003 82 G CA -0.024 45.081 45.100 0.008 0.000 0.622 82 G HN 0.660 nan 8.290 nan 0.000 0.507 83 D N 1.406 121.814 120.400 0.013 0.000 2.443 83 D HA 0.382 5.022 4.640 0.000 0.000 0.239 83 D C 0.884 177.192 176.300 0.013 0.000 1.136 83 D CA 0.148 54.161 54.000 0.022 0.000 0.879 83 D CB 0.667 41.489 40.800 0.038 0.000 1.195 83 D HN 0.171 nan 8.370 nan 0.000 0.443 84 I N 2.523 123.101 120.570 0.013 0.000 2.342 84 I HA 0.191 4.361 4.170 0.000 0.000 0.291 84 I C 0.484 176.606 176.117 0.008 0.000 1.010 84 I CA -0.607 60.689 61.300 -0.007 0.000 1.308 84 I CB 0.678 38.672 38.000 -0.009 0.000 1.400 84 I HN 0.086 nan 8.210 nan 0.000 0.488 85 V N 5.554 125.455 119.914 -0.021 0.000 3.040 85 V HA 0.659 4.779 4.120 0.000 0.000 0.312 85 V C -0.693 175.376 176.094 -0.041 0.000 1.115 85 V CA -0.827 61.470 62.300 -0.005 0.000 0.998 85 V CB 3.007 34.821 31.823 -0.016 0.000 1.042 85 V HN 0.362 nan 8.190 nan 0.000 0.433 86 I N 3.182 123.755 120.570 0.005 0.000 2.404 86 I HA 0.556 4.726 4.170 0.000 0.000 0.293 86 I C -0.337 175.642 176.117 -0.230 0.000 0.992 86 I CA -0.791 60.501 61.300 -0.014 0.000 1.149 86 I CB 1.293 39.434 38.000 0.235 0.000 1.315 86 I HN 0.602 nan 8.210 nan 0.000 0.446 87 I N 5.076 125.485 120.570 -0.267 0.000 2.382 87 I HA 0.634 4.805 4.170 0.000 0.000 0.286 87 I C 0.024 175.924 176.117 -0.361 0.000 1.002 87 I CA -0.484 60.602 61.300 -0.355 0.000 1.135 87 I CB 1.914 39.768 38.000 -0.244 0.000 1.288 87 I HN 0.679 nan 8.210 nan 0.000 0.448 88 A N 4.562 127.081 122.820 -0.503 0.000 2.374 88 A HA 0.863 5.184 4.320 0.000 0.000 0.317 88 A C -0.423 177.003 177.584 -0.262 0.000 1.094 88 A CA -0.526 51.258 52.037 -0.422 0.000 0.765 88 A CB 1.852 20.495 19.000 -0.595 0.000 1.268 88 A HN 0.674 nan 8.150 nan 0.000 0.438 89 S N 0.466 116.025 115.700 -0.236 0.000 2.566 89 S HA 0.887 5.357 4.470 0.000 0.000 0.298 89 S C -1.133 173.321 174.600 -0.243 0.000 1.083 89 S CA -0.463 57.679 58.200 -0.096 0.000 0.978 89 S CB 0.949 64.126 63.200 -0.038 0.000 1.073 89 S HN 0.497 nan 8.310 nan 0.000 0.491 90 F N 1.126 121.070 119.950 -0.011 0.000 2.532 90 F HA 0.675 5.202 4.527 0.000 0.000 0.321 90 F C 0.145 175.919 175.800 -0.043 0.000 1.089 90 F CA -0.700 57.297 58.000 -0.004 0.000 0.926 90 F CB 2.407 41.416 39.000 0.016 0.000 1.168 90 F HN 0.703 nan 8.300 nan 0.000 0.459 91 V N -1.171 118.772 119.914 0.048 0.000 3.113 91 V HA 0.911 5.031 4.120 0.000 0.000 0.316 91 V C -0.466 175.580 176.094 -0.081 0.000 1.125 91 V CA -0.916 61.349 62.300 -0.058 0.000 1.026 91 V CB 1.547 33.255 31.823 -0.192 0.000 1.080 91 V HN 0.794 nan 8.190 nan 0.000 0.444 92 T N 0.865 115.362 114.554 -0.095 0.000 2.888 92 T HA 0.863 5.213 4.350 0.000 0.000 0.284 92 T C -0.473 174.146 174.700 -0.135 0.000 1.017 92 T CA -0.603 61.443 62.100 -0.090 0.000 1.022 92 T CB 1.543 70.384 68.868 -0.046 0.000 1.013 92 T HN 1.578 nan 8.240 nan 0.000 0.465 93 M N -0.421 119.105 119.600 -0.123 0.000 2.643 93 M HA 0.603 5.084 4.480 0.000 0.000 0.276 93 M C -3.370 172.890 176.300 -0.067 0.000 1.200 93 M CA -2.230 52.998 55.300 -0.119 0.000 0.863 93 M CB 1.431 33.911 32.600 -0.200 0.000 1.711 93 M HN 0.239 nan 8.290 nan 0.000 0.492 94 P HA 0.129 nan 4.420 nan 0.000 0.270 94 P C -0.375 176.920 177.300 -0.008 0.000 1.223 94 P CA 0.156 63.244 63.100 -0.020 0.000 0.785 94 P CB 0.487 32.181 31.700 -0.011 0.000 0.923 95 D N 0.782 121.183 120.400 0.002 0.000 2.133 95 D HA -0.239 4.401 4.640 0.000 0.000 0.195 95 D C 1.651 177.967 176.300 0.027 0.000 0.997 95 D CA 1.583 55.592 54.000 0.014 0.000 0.840 95 D CB -0.124 40.685 40.800 0.015 0.000 0.947 95 D HN 0.569 nan 8.370 nan 0.000 0.452 96 E N 0.010 120.225 120.200 0.025 0.000 2.077 96 E HA -0.245 4.105 4.350 0.000 0.000 0.193 96 E C 2.029 178.661 176.600 0.052 0.000 0.989 96 E CA 1.075 57.496 56.400 0.035 0.000 0.800 96 E CB -0.145 29.572 29.700 0.028 0.000 0.746 96 E HN 0.410 nan 8.360 nan 0.000 0.452 97 E N -0.191 120.038 120.200 0.049 0.000 2.110 97 E HA -0.204 4.146 4.350 0.000 0.000 0.193 97 E C 1.927 178.601 176.600 0.123 0.000 0.988 97 E CA 0.939 57.387 56.400 0.080 0.000 0.804 97 E CB -0.148 29.579 29.700 0.044 0.000 0.745 97 E HN 0.357 nan 8.360 nan 0.000 0.458 98 A N 1.196 124.060 122.820 0.074 0.000 1.933 98 A HA -0.167 4.153 4.320 0.000 0.000 0.218 98 A C 2.091 179.767 177.584 0.154 0.000 1.175 98 A CA 1.300 53.399 52.037 0.102 0.000 0.628 98 A CB -0.431 18.595 19.000 0.044 0.000 0.814 98 A HN 0.174 nan 8.150 nan 0.000 0.444 99 R N -0.717 119.848 120.500 0.109 0.000 2.235 99 R HA -0.051 4.289 4.340 0.000 0.000 0.213 99 R C 1.154 177.514 176.300 0.101 0.000 1.059 99 R CA 1.471 57.627 56.100 0.093 0.000 0.997 99 R CB -0.173 30.165 30.300 0.062 0.000 0.884 99 R HN 0.716 nan 8.270 nan 0.000 0.462 100 T N -4.187 110.445 114.554 0.130 0.000 3.145 100 T HA 0.047 4.397 4.350 0.000 0.000 0.281 100 T C 0.024 174.806 174.700 0.136 0.000 1.003 100 T CA -0.664 61.498 62.100 0.103 0.000 0.901 100 T CB 0.002 68.915 68.868 0.076 0.000 1.112 100 T HN 0.237 nan 8.240 nan 0.000 0.535 101 W N 2.849 124.154 121.300 0.009 0.000 2.210 101 W HA 0.512 5.172 4.660 0.000 0.000 0.330 101 W C -0.359 176.161 176.519 0.002 0.000 1.334 101 W CA -0.443 56.905 57.345 0.006 0.000 1.227 101 W CB 0.407 29.872 29.460 0.009 0.000 1.178 101 W HN 0.348 nan 8.180 nan 0.000 0.560 102 R N 6.655 126.536 120.500 -1.032 0.000 2.320 102 R HA 0.440 4.780 4.340 0.000 0.000 0.319 102 R C -2.825 172.781 176.300 -1.157 0.000 0.969 102 R CA -1.554 54.057 56.100 -0.814 0.000 0.857 102 R CB 0.293 30.296 30.300 -0.495 0.000 1.160 102 R HN 0.382 nan 8.270 nan 0.000 0.491 103 P HA 0.123 nan 4.420 nan 0.000 0.269 103 P C -0.812 176.342 177.300 -0.244 0.000 1.215 103 P CA -0.475 62.451 63.100 -0.290 0.000 0.780 103 P CB 0.680 32.353 31.700 -0.045 0.000 0.898 104 N N 1.291 119.912 118.700 -0.132 0.000 2.521 104 N HA 0.181 4.922 4.740 0.000 0.000 0.236 104 N C -0.936 174.513 175.510 -0.101 0.000 1.067 104 N CA -0.090 52.897 53.050 -0.105 0.000 0.939 104 N CB 0.468 38.928 38.487 -0.045 0.000 1.201 104 N HN 0.093 nan 8.380 nan 0.000 0.511 105 V N 1.192 121.024 119.914 -0.137 0.000 2.398 105 V HA 0.669 4.789 4.120 0.000 0.000 0.286 105 V C 0.153 176.075 176.094 -0.287 0.000 1.026 105 V CA -0.934 61.221 62.300 -0.242 0.000 0.868 105 V CB 1.405 33.038 31.823 -0.316 0.000 0.982 105 V HN 0.610 nan 8.190 nan 0.000 0.443 106 A N 4.575 127.213 122.820 -0.304 0.000 2.343 106 A HA 0.854 5.174 4.320 0.000 0.000 0.316 106 A C -1.394 175.970 177.584 -0.367 0.000 1.104 106 A CA -0.460 51.414 52.037 -0.272 0.000 0.768 106 A CB 0.786 19.713 19.000 -0.121 0.000 1.213 106 A HN 0.712 nan 8.150 nan 0.000 0.456 107 Y N 0.782 120.959 120.300 -0.205 0.000 2.387 107 Y HA 0.671 5.221 4.550 0.000 0.000 0.336 107 Y C -0.466 175.198 175.900 -0.392 0.000 1.067 107 Y CA -0.266 57.806 58.100 -0.047 0.000 1.114 107 Y CB 1.586 40.062 38.460 0.026 0.000 1.208 107 Y HN 0.592 nan 8.280 nan 0.000 0.458 108 F N 0.937 120.922 119.950 0.058 0.000 2.579 108 F HA 0.589 5.116 4.527 0.000 0.000 0.324 108 F C -0.252 175.529 175.800 -0.032 0.000 1.058 108 F CA -1.052 56.910 58.000 -0.062 0.000 0.944 108 F CB 2.204 41.089 39.000 -0.192 0.000 1.245 108 F HN 0.534 nan 8.300 nan 0.000 0.477 109 E N -0.165 120.121 120.200 0.142 0.000 2.445 109 E HA 0.664 5.015 4.350 0.000 0.000 0.279 109 E C 0.149 176.799 176.600 0.083 0.000 1.018 109 E CA -0.876 55.574 56.400 0.084 0.000 0.816 109 E CB 1.647 31.375 29.700 0.048 0.000 1.356 109 E HN 0.846 nan 8.360 nan 0.000 0.462 110 G N 1.736 110.570 108.800 0.057 0.000 2.622 110 G HA2 -0.390 3.570 3.960 0.000 0.000 0.307 110 G HA3 -0.390 3.570 3.960 0.000 0.000 0.307 110 G C 0.081 175.020 174.900 0.066 0.000 1.226 110 G CA 0.756 45.888 45.100 0.053 0.000 0.997 110 G HN 0.797 nan 8.290 nan 0.000 0.551 111 D N 2.165 122.611 120.400 0.076 0.000 2.994 111 D HA 0.285 4.925 4.640 0.000 0.000 0.240 111 D C 0.930 177.315 176.300 0.140 0.000 1.195 111 D CA 0.306 54.360 54.000 0.089 0.000 0.957 111 D CB -1.255 39.591 40.800 0.078 0.000 1.105 111 D HN 0.438 nan 8.370 nan 0.000 0.477 112 N N 1.267 120.055 118.700 0.146 0.000 2.714 112 N HA -0.269 4.471 4.740 0.000 0.000 0.252 112 N C -0.622 175.097 175.510 0.348 0.000 1.014 112 N CA 0.675 53.855 53.050 0.216 0.000 0.735 112 N CB -0.981 37.634 38.487 0.214 0.000 0.924 112 N HN 0.564 nan 8.380 nan 0.000 0.540 113 E N 0.190 120.531 120.200 0.234 0.000 2.194 113 E HA 0.292 4.643 4.350 0.000 0.000 0.284 113 E C 0.127 176.705 176.600 -0.037 0.000 1.035 113 E CA -0.317 56.162 56.400 0.132 0.000 0.836 113 E CB 0.547 30.291 29.700 0.072 0.000 1.070 113 E HN 0.234 nan 8.360 nan 0.000 0.401 114 M N 4.614 124.085 119.600 -0.216 0.000 2.184 114 M HA 0.137 4.617 4.480 0.000 0.000 0.351 114 M C -0.110 176.007 176.300 -0.304 0.000 1.395 114 M CA 0.061 54.973 55.300 -0.647 0.000 1.117 114 M CB 0.361 32.634 32.600 -0.544 0.000 1.708 114 M HN 0.352 nan 8.290 nan 0.000 0.468 115 K N 2.728 122.967 120.400 -0.269 0.000 2.319 115 K HA 0.290 4.610 4.320 0.000 0.000 0.265 115 K C 0.510 177.052 176.600 -0.098 0.000 1.000 115 K CA -0.253 55.963 56.287 -0.119 0.000 0.943 115 K CB 0.320 32.781 32.500 -0.065 0.000 0.950 115 K HN 0.759 nan 8.250 nan 0.000 0.485 116 R N 0.000 120.461 120.500 -0.065 0.000 2.786 116 R HA 0.000 4.340 4.340 0.000 0.000 0.208 116 R CA 0.000 56.070 56.100 -0.049 0.000 0.921 116 R CB 0.000 30.277 30.300 -0.038 0.000 0.687 116 R HN 0.000 nan 8.270 nan 0.000 0.535