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 1vs6_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 N N 1.847 120.550 118.700 0.003 0.000 2.060 2 N HA -0.058 4.682 4.740 0.000 0.000 0.195 2 N C 0.277 175.789 175.510 0.003 0.000 1.028 2 N CA 1.677 54.729 53.050 0.003 0.000 0.861 2 N CB -0.076 38.412 38.487 0.001 0.000 1.029 2 N HN 0.615 nan 8.380 nan 0.000 0.428 3 I N 0.181 120.753 120.570 0.003 0.000 2.854 3 I HA 0.228 4.398 4.170 0.000 0.000 0.280 3 I C -0.172 175.947 176.117 0.004 0.000 1.482 3 I CA 0.055 61.357 61.300 0.004 0.000 0.884 3 I CB 0.795 38.796 38.000 0.002 0.000 1.600 3 I HN 0.029 nan 8.210 nan 0.000 0.585 4 I N 0.485 121.059 120.570 0.006 0.000 4.317 4 I HA 0.133 4.303 4.170 0.000 0.000 0.289 4 I C 1.943 178.065 176.117 0.008 0.000 1.164 4 I CA 0.017 61.321 61.300 0.006 0.000 1.312 4 I CB 0.402 38.405 38.000 0.005 0.000 1.569 4 I HN 0.161 nan 8.210 nan 0.000 0.450 5 K N 0.867 121.274 120.400 0.011 0.000 2.202 5 K HA 0.061 4.381 4.320 0.000 0.000 0.201 5 K C 1.431 178.043 176.600 0.020 0.000 1.051 5 K CA 0.674 56.970 56.287 0.015 0.000 0.977 5 K CB 0.214 32.724 32.500 0.017 0.000 0.792 5 K HN 0.126 nan 8.250 nan 0.000 0.469 6 Q N 1.191 121.004 119.800 0.021 0.000 2.466 6 Q HA 0.030 4.370 4.340 0.000 0.000 0.210 6 Q C 1.526 177.537 176.000 0.018 0.000 0.961 6 Q CA 0.238 56.057 55.803 0.027 0.000 0.953 6 Q CB 0.119 28.872 28.738 0.024 0.000 1.011 6 Q HN 0.142 nan 8.270 nan 0.000 0.516 7 L N 0.175 121.406 121.223 0.012 0.000 2.109 7 L HA -0.102 4.238 4.340 0.000 0.000 0.207 7 L C 1.106 177.979 176.870 0.004 0.000 1.086 7 L CA 1.798 56.641 54.840 0.006 0.000 0.760 7 L CB -0.161 41.901 42.059 0.005 0.000 0.910 7 L HN 0.140 nan 8.230 nan 0.000 0.437 8 E N 0.290 120.494 120.200 0.007 0.000 2.085 8 E HA -0.239 4.111 4.350 0.000 0.000 0.194 8 E C 2.194 178.795 176.600 0.002 0.000 0.994 8 E CA 1.445 57.848 56.400 0.004 0.000 0.801 8 E CB -0.237 29.468 29.700 0.007 0.000 0.743 8 E HN 0.584 nan 8.360 nan 0.000 0.453 9 Q N 0.152 119.957 119.800 0.009 0.000 2.291 9 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 9 Q C 1.693 177.683 176.000 -0.017 0.000 0.976 9 Q CA 1.189 56.996 55.803 0.006 0.000 0.875 9 Q CB -0.103 28.655 28.738 0.033 0.000 0.927 9 Q HN 0.482 nan 8.270 nan 0.000 0.450 10 E N 1.104 121.296 120.200 -0.013 0.000 2.127 10 E HA -0.116 4.234 4.350 0.000 0.000 0.191 10 E C 1.191 177.778 176.600 -0.022 0.000 0.964 10 E CA 0.383 56.769 56.400 -0.024 0.000 0.832 10 E CB 0.055 29.746 29.700 -0.015 0.000 0.790 10 E HN 0.448 nan 8.360 nan 0.000 0.465 11 Q N 0.293 120.085 119.800 -0.014 0.000 2.294 11 Q HA 0.073 4.413 4.340 0.000 0.000 0.222 11 Q C 1.062 177.054 176.000 -0.014 0.000 0.903 11 Q CA 0.592 56.388 55.803 -0.012 0.000 0.966 11 Q CB 0.010 28.744 28.738 -0.007 0.000 1.091 11 Q HN 0.240 nan 8.270 nan 0.000 0.438 12 M N -1.387 118.200 119.600 -0.021 0.000 1.848 12 M HA 0.163 4.643 4.480 0.000 0.000 0.328 12 M C -0.223 176.055 176.300 -0.036 0.000 0.897 12 M CA -0.166 55.120 55.300 -0.023 0.000 1.130 12 M CB 1.059 33.648 32.600 -0.018 0.000 2.171 12 M HN -0.103 nan 8.290 nan 0.000 0.762 13 K N 1.903 122.271 120.400 -0.054 0.000 2.765 13 K HA 0.251 4.571 4.320 0.000 0.000 0.246 13 K C 0.387 176.954 176.600 -0.054 0.000 1.254 13 K CA 0.290 56.527 56.287 -0.083 0.000 1.219 13 K CB 0.414 32.821 32.500 -0.155 0.000 1.747 13 K HN 0.119 nan 8.250 nan 0.000 0.372 14 Q N 0.617 120.403 119.800 -0.024 0.000 2.219 14 Q HA 0.066 4.406 4.340 0.000 0.000 0.209 14 Q C -0.658 175.354 176.000 0.020 0.000 0.854 14 Q CA 0.018 55.821 55.803 0.000 0.000 0.960 14 Q CB 0.310 29.045 28.738 -0.004 0.000 1.116 14 Q HN 0.262 nan 8.270 nan 0.000 0.500 15 D N -0.941 119.468 120.400 0.015 0.000 2.325 15 D HA 0.041 4.681 4.640 0.000 0.000 0.237 15 D C -0.374 175.996 176.300 0.115 0.000 1.328 15 D CA 0.260 54.280 54.000 0.033 0.000 0.918 15 D CB 0.656 41.465 40.800 0.015 0.000 1.156 15 D HN -0.092 nan 8.370 nan 0.000 0.485 16 V N 0.876 120.847 119.914 0.094 0.000 2.502 16 V HA 0.237 4.357 4.120 0.000 0.000 0.261 16 V C -2.126 174.031 176.094 0.104 0.000 0.996 16 V CA -1.076 61.263 62.300 0.065 0.000 1.095 16 V CB 0.294 32.016 31.823 -0.168 0.000 1.325 16 V HN 0.413 nan 8.190 nan 0.000 0.574 17 P HA 0.018 nan 4.420 nan 0.000 0.286 17 P C 1.507 178.987 177.300 0.300 0.000 1.278 17 P CA 0.517 63.770 63.100 0.255 0.000 0.785 17 P CB 0.401 32.235 31.700 0.223 0.000 1.269 18 S N -1.568 114.273 115.700 0.234 0.000 2.442 18 S HA -0.206 4.264 4.470 0.000 0.000 0.236 18 S C 1.081 175.877 174.600 0.327 0.000 1.007 18 S CA 1.001 59.324 58.200 0.205 0.000 0.965 18 S CB -1.136 62.163 63.200 0.165 0.000 0.773 18 S HN 0.375 nan 8.310 nan 0.000 0.504 19 F N 0.461 120.443 119.950 0.053 0.000 2.742 19 F HA -0.206 4.321 4.527 0.000 0.000 0.470 19 F C 0.870 176.708 175.800 0.062 0.000 0.557 19 F CA 1.416 59.447 58.000 0.052 0.000 0.930 19 F CB -1.103 37.917 39.000 0.033 0.000 1.616 19 F HN 0.493 nan 8.300 nan 0.000 0.271 20 R N -0.059 120.576 120.500 0.224 0.000 2.980 20 R HA 0.317 4.657 4.340 0.000 0.000 0.211 20 R C -3.089 173.306 176.300 0.159 0.000 1.542 20 R CA -0.725 55.472 56.100 0.161 0.000 0.924 20 R CB 0.300 30.690 30.300 0.150 0.000 1.492 20 R HN -0.003 nan 8.270 nan 0.000 0.436 21 P HA 0.689 nan 4.420 nan 0.000 0.290 21 P C -0.734 176.700 177.300 0.223 0.000 1.283 21 P CA -0.722 62.490 63.100 0.185 0.000 0.869 21 P CB 2.197 34.014 31.700 0.193 0.000 1.100 22 G N 1.102 109.976 108.800 0.123 0.000 2.738 22 G HA2 0.411 4.371 3.960 0.000 0.000 0.281 22 G HA3 0.411 4.371 3.960 0.000 0.000 0.281 22 G C -0.845 174.036 174.900 -0.033 0.000 1.527 22 G CA -0.325 44.797 45.100 0.035 0.000 1.132 22 G HN 0.501 nan 8.290 nan 0.000 0.569 23 D N 1.250 121.582 120.400 -0.113 0.000 4.393 23 D HA -0.260 4.380 4.640 0.000 0.000 0.300 23 D C 1.386 177.667 176.300 -0.032 0.000 2.390 23 D CA 1.999 55.941 54.000 -0.096 0.000 1.054 23 D CB -0.454 40.281 40.800 -0.109 0.000 1.107 23 D HN 1.007 nan 8.370 nan 0.000 1.279 24 T N -2.738 111.798 114.554 -0.030 0.000 3.620 24 T HA -0.209 4.141 4.350 0.000 0.000 0.353 24 T C 0.874 175.575 174.700 0.001 0.000 0.763 24 T CA 0.798 62.891 62.100 -0.013 0.000 1.804 24 T CB -1.363 67.498 68.868 -0.012 0.000 1.901 24 T HN 0.431 nan 8.240 nan 0.000 0.710 25 V N 2.004 121.924 119.914 0.011 0.000 1.959 25 V HA 0.012 4.132 4.120 0.000 0.000 0.242 25 V C 1.248 177.350 176.094 0.014 0.000 1.613 25 V CA 0.205 62.519 62.300 0.023 0.000 1.566 25 V CB -0.442 31.408 31.823 0.044 0.000 1.547 25 V HN 0.472 nan 8.190 nan 0.000 0.503 26 E N 1.555 121.757 120.200 0.004 0.000 3.057 26 E HA 0.037 4.387 4.350 0.000 0.000 0.314 26 E C -0.040 176.548 176.600 -0.020 0.000 1.433 26 E CA 0.151 56.547 56.400 -0.006 0.000 1.546 26 E CB 0.574 30.270 29.700 -0.008 0.000 1.224 26 E HN 0.444 nan 8.360 nan 0.000 0.483 27 V N 0.779 120.681 119.914 -0.021 0.000 2.628 27 V HA 0.172 4.292 4.120 0.000 0.000 0.306 27 V C -0.034 176.002 176.094 -0.096 0.000 1.045 27 V CA -0.978 61.287 62.300 -0.058 0.000 0.905 27 V CB 1.940 33.750 31.823 -0.021 0.000 0.997 27 V HN 0.123 nan 8.190 nan 0.000 0.436 28 K N 4.743 125.023 120.400 -0.200 0.000 2.166 28 K HA 0.194 4.514 4.320 0.000 0.000 0.273 28 K C -0.334 176.103 176.600 -0.272 0.000 1.095 28 K CA -0.183 55.967 56.287 -0.228 0.000 0.985 28 K CB 0.437 32.743 32.500 -0.322 0.000 1.172 28 K HN 0.632 nan 8.250 nan 0.000 0.401 29 V N 5.103 124.970 119.914 -0.077 0.000 2.456 29 V HA -0.109 4.011 4.120 0.000 0.000 0.247 29 V C -0.111 176.058 176.094 0.124 0.000 1.056 29 V CA -0.226 62.103 62.300 0.049 0.000 1.203 29 V CB -1.364 30.480 31.823 0.034 0.000 1.185 29 V HN 0.620 nan 8.190 nan 0.000 0.477 30 W N 3.324 124.647 121.300 0.037 0.000 2.625 30 W HA 0.095 4.755 4.660 0.000 0.000 0.394 30 W C 0.170 176.727 176.519 0.063 0.000 0.995 30 W CA -0.119 57.267 57.345 0.068 0.000 1.061 30 W CB -1.046 28.437 29.460 0.039 0.000 1.138 30 W HN 0.263 nan 8.180 nan 0.000 0.606 31 V N 5.106 125.171 119.914 0.252 0.000 2.394 31 V HA 0.037 4.157 4.120 0.000 0.000 0.282 31 V C 1.135 177.355 176.094 0.209 0.000 1.031 31 V CA -0.762 61.644 62.300 0.175 0.000 0.881 31 V CB 1.433 33.331 31.823 0.125 0.000 0.982 31 V HN 0.474 nan 8.190 nan 0.000 0.451 32 V N 2.822 122.844 119.914 0.179 0.000 2.428 32 V HA -0.233 3.887 4.120 0.000 0.000 0.255 32 V C 1.787 177.966 176.094 0.141 0.000 1.080 32 V CA 2.183 64.592 62.300 0.181 0.000 1.083 32 V CB -0.745 31.151 31.823 0.120 0.000 0.665 32 V HN 1.139 nan 8.190 nan 0.000 0.461 33 E N -0.892 119.381 120.200 0.122 0.000 3.211 33 E HA -0.366 3.984 4.350 0.000 0.000 0.393 33 E C 1.171 177.809 176.600 0.063 0.000 1.515 33 E CA 2.407 58.863 56.400 0.095 0.000 1.385 33 E CB -1.634 28.110 29.700 0.073 0.000 1.616 33 E HN 0.736 nan 8.360 nan 0.000 0.489 34 G N -0.931 107.890 108.800 0.035 0.000 4.205 34 G HA2 0.103 4.063 3.960 0.000 0.000 0.200 34 G HA3 0.103 4.063 3.960 0.000 0.000 0.200 34 G C 0.508 175.409 174.900 0.001 0.000 1.190 34 G CA 0.910 46.022 45.100 0.021 0.000 0.861 34 G HN 1.461 nan 8.290 nan 0.000 0.326 35 S N -0.814 114.885 115.700 -0.002 0.000 3.381 35 S HA -0.062 4.408 4.470 0.000 0.000 0.636 35 S C -0.365 174.230 174.600 -0.008 0.000 2.614 35 S CA 1.626 59.819 58.200 -0.012 0.000 2.810 35 S CB -0.502 62.682 63.200 -0.025 0.000 0.331 35 S HN 0.927 nan 8.310 nan 0.000 1.788 36 K N 0.746 121.140 120.400 -0.011 0.000 2.444 36 K HA 0.580 4.900 4.320 0.000 0.000 0.252 36 K C 0.215 176.810 176.600 -0.009 0.000 0.993 36 K CA -0.431 55.851 56.287 -0.007 0.000 0.847 36 K CB 1.523 34.019 32.500 -0.007 0.000 1.340 36 K HN 0.746 nan 8.250 nan 0.000 0.446 37 K N -0.254 120.143 120.400 -0.005 0.000 1.957 37 K HA -0.289 4.031 4.320 0.000 0.000 0.155 37 K C 0.581 177.177 176.600 -0.007 0.000 1.342 37 K CA 1.217 57.501 56.287 -0.005 0.000 0.382 37 K CB -1.248 31.248 32.500 -0.006 0.000 0.664 37 K HN 0.748 nan 8.250 nan 0.000 0.799 38 R N 1.611 122.106 120.500 -0.009 0.000 2.747 38 R HA 0.502 4.842 4.340 0.000 0.000 0.278 38 R C -0.343 175.945 176.300 -0.020 0.000 1.153 38 R CA 0.437 56.530 56.100 -0.011 0.000 1.206 38 R CB -0.260 30.033 30.300 -0.012 0.000 1.161 38 R HN 0.450 nan 8.270 nan 0.000 0.589 39 L N 0.071 121.277 121.223 -0.028 0.000 1.152 39 L HA -0.202 4.138 4.340 0.000 0.000 0.395 39 L C 0.469 177.312 176.870 -0.045 0.000 1.003 39 L CA 0.975 55.784 54.840 -0.051 0.000 1.222 39 L CB -0.720 41.304 42.059 -0.058 0.000 0.742 39 L HN 0.837 nan 8.230 nan 0.000 0.402 40 Q N 2.628 122.390 119.800 -0.064 0.000 2.477 40 Q HA 0.472 4.812 4.340 0.000 0.000 0.252 40 Q C 1.015 176.965 176.000 -0.084 0.000 0.869 40 Q CA 0.921 56.706 55.803 -0.030 0.000 0.969 40 Q CB 1.049 29.801 28.738 0.023 0.000 1.144 40 Q HN 1.495 nan 8.270 nan 0.000 0.577 41 A N 0.682 123.345 122.820 -0.261 0.000 6.807 41 A HA -0.148 4.172 4.320 0.000 0.000 0.291 41 A C -0.623 176.713 177.584 -0.412 0.000 2.085 41 A CA 1.168 52.876 52.037 -0.549 0.000 0.945 41 A CB -1.574 17.253 19.000 -0.287 0.000 1.037 41 A HN 0.802 nan 8.150 nan 0.000 0.429 42 F N -2.573 117.443 119.950 0.110 0.000 3.306 42 F HA 0.727 5.254 4.527 0.000 0.000 0.370 42 F C -0.690 175.221 175.800 0.185 0.000 1.251 42 F CA -0.698 57.400 58.000 0.163 0.000 1.276 42 F CB 0.626 39.747 39.000 0.202 0.000 1.682 42 F HN 0.585 nan 8.300 nan 0.000 0.697 43 E N 1.222 121.585 120.200 0.272 0.000 2.383 43 E HA 0.736 5.086 4.350 0.000 0.000 0.275 43 E C -0.380 176.272 176.600 0.087 0.000 0.918 43 E CA -0.794 55.678 56.400 0.119 0.000 0.764 43 E CB 2.856 32.578 29.700 0.038 0.000 1.252 43 E HN 0.801 nan 8.360 nan 0.000 0.449 44 G N -0.256 108.528 108.800 -0.027 0.000 3.122 44 G HA2 0.641 4.601 3.960 0.000 0.000 0.180 44 G HA3 0.641 4.601 3.960 0.000 0.000 0.180 44 G C -1.008 173.903 174.900 0.019 0.000 1.279 44 G CA -0.413 44.690 45.100 0.006 0.000 0.987 44 G HN 0.200 nan 8.290 nan 0.000 0.589 45 V N 0.095 120.025 119.914 0.028 0.000 2.577 45 V HA 0.345 4.465 4.120 0.000 0.000 0.303 45 V C 0.155 176.262 176.094 0.021 0.000 1.042 45 V CA -0.758 61.578 62.300 0.059 0.000 0.872 45 V CB 1.515 33.443 31.823 0.176 0.000 0.998 45 V HN 0.518 nan 8.190 nan 0.000 0.423 46 V N 6.332 126.249 119.914 0.004 0.000 2.644 46 V HA 0.030 4.150 4.120 0.000 0.000 0.305 46 V C 0.376 176.480 176.094 0.016 0.000 1.053 46 V CA 1.096 63.394 62.300 -0.004 0.000 1.186 46 V CB 0.205 32.023 31.823 -0.008 0.000 0.895 46 V HN 0.641 nan 8.190 nan 0.000 0.490 47 I N 3.816 124.395 120.570 0.014 0.000 3.619 47 I HA 0.775 4.945 4.170 0.000 0.000 0.284 47 I C 0.843 176.968 176.117 0.013 0.000 1.240 47 I CA -0.291 61.022 61.300 0.022 0.000 1.016 47 I CB 1.336 39.354 38.000 0.030 0.000 1.374 47 I HN 0.587 nan 8.210 nan 0.000 0.553 48 A N 0.546 123.372 122.820 0.010 0.000 2.642 48 A HA 0.410 4.730 4.320 0.000 0.000 0.164 48 A C 0.317 177.885 177.584 -0.026 0.000 1.594 48 A CA -0.290 51.740 52.037 -0.012 0.000 1.137 48 A CB -0.272 18.719 19.000 -0.015 0.000 1.353 48 A HN 0.727 nan 8.150 nan 0.000 0.450 49 I N -1.068 119.509 120.570 0.012 0.000 7.692 49 I HA -0.230 3.940 4.170 0.000 0.000 0.126 49 I C -0.438 175.696 176.117 0.028 0.000 1.611 49 I CA 0.842 62.176 61.300 0.057 0.000 2.328 49 I CB -0.561 37.524 38.000 0.141 0.000 3.267 49 I HN 0.348 nan 8.210 nan 0.000 0.249 50 R N 3.184 123.748 120.500 0.106 0.000 3.190 50 R HA 0.270 4.610 4.340 0.000 0.000 0.244 50 R C -0.328 175.952 176.300 -0.033 0.000 1.788 50 R CA -0.589 55.545 56.100 0.057 0.000 1.160 50 R CB 0.669 30.908 30.300 -0.101 0.000 1.494 50 R HN 0.874 nan 8.270 nan 0.000 0.499 51 N N 0.542 119.266 118.700 0.040 0.000 2.577 51 N HA 0.418 5.158 4.740 0.000 0.000 0.296 51 N C -0.621 174.726 175.510 -0.271 0.000 1.357 51 N CA -0.654 52.291 53.050 -0.175 0.000 0.896 51 N CB 0.598 38.948 38.487 -0.229 0.000 1.102 51 N HN 0.256 nan 8.380 nan 0.000 0.506 52 R N -0.650 119.689 120.500 -0.269 0.000 2.943 52 R HA 0.184 4.524 4.340 0.000 0.000 0.276 52 R C -1.362 174.621 176.300 -0.529 0.000 1.076 52 R CA -0.341 55.636 56.100 -0.204 0.000 0.899 52 R CB -0.219 30.035 30.300 -0.077 0.000 1.424 52 R HN 0.764 nan 8.270 nan 0.000 0.344 53 G N 4.280 112.683 108.800 -0.663 0.000 2.716 53 G HA2 0.392 4.352 3.960 0.000 0.000 0.296 53 G HA3 0.392 4.352 3.960 0.000 0.000 0.296 53 G C -0.160 174.301 174.900 -0.732 0.000 0.811 53 G CA -0.023 44.346 45.100 -1.220 0.000 1.758 53 G HN 0.472 nan 8.290 nan 0.000 0.512 54 L N 0.379 121.222 121.223 -0.633 0.000 3.060 54 L HA 0.453 4.793 4.340 0.000 0.000 0.235 54 L C 0.503 177.467 176.870 0.156 0.000 1.868 54 L CA -1.177 53.585 54.840 -0.130 0.000 1.901 54 L CB 0.873 42.881 42.059 -0.086 0.000 2.022 54 L HN 0.269 nan 8.230 nan 0.000 0.554 55 H N 1.413 120.516 119.070 0.054 0.000 4.882 55 H HA -0.121 4.435 4.556 0.000 0.000 0.151 55 H C 1.140 176.545 175.328 0.129 0.000 0.599 55 H CA 1.025 57.119 56.048 0.076 0.000 1.304 55 H CB -0.592 29.191 29.762 0.035 0.000 1.492 55 H HN 0.668 nan 8.280 nan 0.000 0.915 56 S N 2.343 118.239 115.700 0.327 0.000 4.159 56 S HA -0.410 4.060 4.470 0.000 0.000 0.538 56 S C 0.898 175.612 174.600 0.190 0.000 1.709 56 S CA 1.872 60.188 58.200 0.192 0.000 4.084 56 S CB -1.369 61.910 63.200 0.132 0.000 1.097 56 S HN 1.089 nan 8.310 nan 0.000 0.454 57 A N 1.635 124.544 122.820 0.148 0.000 2.507 57 A HA 0.390 4.710 4.320 0.000 0.000 0.281 57 A C 0.488 178.231 177.584 0.265 0.000 1.154 57 A CA 0.252 52.370 52.037 0.135 0.000 0.828 57 A CB -1.064 17.980 19.000 0.074 0.000 1.069 57 A HN 0.611 nan 8.150 nan 0.000 0.522 58 F N 2.370 122.313 119.950 -0.011 0.000 2.730 58 F HA -0.021 4.506 4.527 0.000 0.000 0.333 58 F C 0.991 176.752 175.800 -0.064 0.000 1.215 58 F CA -0.293 57.688 58.000 -0.033 0.000 1.388 58 F CB -0.264 38.719 39.000 -0.028 0.000 1.418 58 F HN 0.495 nan 8.300 nan 0.000 0.576 59 T N 1.689 116.239 114.554 -0.007 0.000 3.213 59 T HA 0.178 4.528 4.350 0.000 0.000 0.235 59 T C 0.603 175.196 174.700 -0.178 0.000 0.979 59 T CA 0.054 61.947 62.100 -0.345 0.000 1.308 59 T CB -0.648 67.739 68.868 -0.801 0.000 1.040 59 T HN 0.358 nan 8.240 nan 0.000 0.664 60 V N 0.024 119.909 119.914 -0.048 0.000 4.650 60 V HA 0.480 4.600 4.120 0.000 0.000 0.321 60 V C -0.210 175.880 176.094 -0.008 0.000 1.733 60 V CA -1.459 60.813 62.300 -0.047 0.000 0.836 60 V CB 0.434 32.194 31.823 -0.104 0.000 1.100 60 V HN 0.494 nan 8.190 nan 0.000 0.458 61 R N 0.000 120.483 120.500 -0.028 0.000 3.525 61 R HA -0.140 4.200 4.340 0.000 0.000 0.276 61 R C 0.057 176.370 176.300 0.022 0.000 1.116 61 R CA 0.768 56.880 56.100 0.020 0.000 0.745 61 R CB -1.785 28.543 30.300 0.047 0.000 1.185 61 R HN 0.679 nan 8.270 nan 0.000 0.454 62 K N 1.472 121.871 120.400 -0.000 0.000 2.281 62 K HA -0.133 4.187 4.320 0.000 0.000 0.255 62 K C 0.155 176.780 176.600 0.043 0.000 1.300 62 K CA 0.753 57.055 56.287 0.026 0.000 1.289 62 K CB -0.080 32.416 32.500 -0.007 0.000 0.778 62 K HN 0.125 nan 8.250 nan 0.000 0.500 63 I N 2.344 122.956 120.570 0.069 0.000 2.587 63 I HA -0.094 4.076 4.170 0.000 0.000 0.284 63 I C 0.993 177.159 176.117 0.081 0.000 1.134 63 I CA 0.684 62.026 61.300 0.070 0.000 1.410 63 I CB 1.098 39.145 38.000 0.079 0.000 1.392 63 I HN 0.252 nan 8.210 nan 0.000 0.545 64 S N 5.852 121.580 115.700 0.047 0.000 2.466 64 S HA 0.372 4.842 4.470 0.000 0.000 0.313 64 S C -0.307 174.312 174.600 0.032 0.000 1.078 64 S CA -0.617 57.605 58.200 0.037 0.000 1.115 64 S CB -0.357 62.852 63.200 0.015 0.000 1.006 64 S HN 0.598 nan 8.310 nan 0.000 0.487 65 N N 2.724 121.448 118.700 0.041 0.000 2.405 65 N HA 0.626 5.366 4.740 0.000 0.000 0.299 65 N C 0.247 175.767 175.510 0.016 0.000 1.075 65 N CA -0.394 52.673 53.050 0.029 0.000 0.884 65 N CB 1.635 40.148 38.487 0.043 0.000 1.194 65 N HN 0.566 nan 8.380 nan 0.000 0.491 66 G N 1.316 110.120 108.800 0.008 0.000 4.144 66 G HA2 0.047 4.007 3.960 0.000 0.000 0.297 66 G HA3 0.047 4.007 3.960 0.000 0.000 0.297 66 G C -0.623 174.276 174.900 -0.002 0.000 1.090 66 G CA -0.442 44.659 45.100 0.002 0.000 0.870 66 G HN 0.720 nan 8.290 nan 0.000 0.532 67 E N 0.389 120.588 120.200 -0.001 0.000 2.491 67 E HA 0.348 4.698 4.350 0.000 0.000 0.250 67 E C 1.412 178.007 176.600 -0.008 0.000 1.061 67 E CA 0.118 56.515 56.400 -0.005 0.000 0.942 67 E CB 0.379 30.075 29.700 -0.005 0.000 0.957 67 E HN 0.347 nan 8.360 nan 0.000 0.480 68 G N 2.533 111.328 108.800 -0.008 0.000 3.246 68 G HA2 -0.415 3.545 3.960 0.000 0.000 0.227 68 G HA3 -0.415 3.545 3.960 0.000 0.000 0.227 68 G C 0.694 175.589 174.900 -0.009 0.000 1.291 68 G CA 0.637 45.732 45.100 -0.009 0.000 0.900 68 G HN 0.544 nan 8.290 nan 0.000 0.538 69 V N -0.962 118.947 119.914 -0.009 0.000 4.791 69 V HA 0.702 4.822 4.120 0.000 0.000 0.158 69 V C 0.358 176.448 176.094 -0.007 0.000 1.013 69 V CA 0.941 63.236 62.300 -0.009 0.000 1.393 69 V CB 1.316 33.132 31.823 -0.011 0.000 2.056 69 V HN 0.657 nan 8.190 nan 0.000 0.477 70 E N 0.001 120.196 120.200 -0.008 0.000 2.478 70 E HA 0.471 4.821 4.350 0.000 0.000 0.293 70 E C -1.655 174.942 176.600 -0.005 0.000 1.011 70 E CA -0.597 55.800 56.400 -0.005 0.000 0.834 70 E CB 1.321 31.019 29.700 -0.004 0.000 1.226 70 E HN 0.381 nan 8.360 nan 0.000 0.419 71 R N -0.135 120.366 120.500 0.002 0.000 3.120 71 R HA -0.092 4.248 4.340 0.000 0.000 0.381 71 R C -0.320 175.992 176.300 0.020 0.000 1.157 71 R CA 0.540 56.645 56.100 0.009 0.000 1.130 71 R CB -1.870 28.432 30.300 0.003 0.000 2.812 71 R HN 0.757 nan 8.270 nan 0.000 0.588 72 V N -0.097 119.841 119.914 0.040 0.000 3.702 72 V HA 0.343 4.463 4.120 0.000 0.000 0.300 72 V C 0.639 176.816 176.094 0.138 0.000 1.142 72 V CA 0.424 62.776 62.300 0.087 0.000 1.252 72 V CB 0.278 32.149 31.823 0.080 0.000 1.086 72 V HN 0.564 nan 8.190 nan 0.000 0.496 73 F N 0.591 120.552 119.950 0.020 0.000 2.581 73 F HA 0.455 4.982 4.527 0.000 0.000 0.311 73 F C 0.301 176.129 175.800 0.047 0.000 1.113 73 F CA -1.155 56.864 58.000 0.032 0.000 0.935 73 F CB 2.173 41.191 39.000 0.031 0.000 1.232 73 F HN 0.575 nan 8.300 nan 0.000 0.445 74 Q N 3.845 123.962 119.800 0.528 0.000 2.399 74 Q HA 0.131 4.471 4.340 0.000 0.000 0.307 74 Q C -0.154 175.981 176.000 0.224 0.000 0.933 74 Q CA -0.217 55.745 55.803 0.264 0.000 0.995 74 Q CB -0.187 28.687 28.738 0.227 0.000 1.191 74 Q HN 0.514 nan 8.270 nan 0.000 0.426 75 T N 2.047 116.563 114.554 -0.064 0.000 2.778 75 T HA -0.013 4.337 4.350 0.000 0.000 0.282 75 T C 0.824 175.580 174.700 0.094 0.000 0.983 75 T CA 0.519 62.487 62.100 -0.221 0.000 1.193 75 T CB 0.271 68.825 68.868 -0.523 0.000 0.938 75 T HN 0.361 nan 8.240 nan 0.000 0.523 76 H N 1.827 120.860 119.070 -0.061 0.000 2.022 76 H HA 0.155 4.711 4.556 0.000 0.000 0.247 76 H C 1.154 176.493 175.328 0.017 0.000 1.663 76 H CA -0.567 55.487 56.048 0.010 0.000 1.440 76 H CB 0.237 30.015 29.762 0.027 0.000 1.744 76 H HN 0.530 nan 8.280 nan 0.000 0.639 77 S N -0.918 114.905 115.700 0.206 0.000 2.882 77 S HA 0.108 4.578 4.470 0.000 0.000 0.258 77 S C -1.995 172.635 174.600 0.049 0.000 1.081 77 S CA -0.250 58.010 58.200 0.100 0.000 0.886 77 S CB -0.163 63.086 63.200 0.082 0.000 0.855 77 S HN 0.352 nan 8.310 nan 0.000 0.467 78 P HA 0.168 nan 4.420 nan 0.000 0.238 78 P C 0.407 177.711 177.300 0.006 0.000 1.434 78 P CA 0.845 63.959 63.100 0.023 0.000 1.292 78 P CB -0.425 31.302 31.700 0.047 0.000 1.804 79 V N 0.486 120.400 119.914 -0.000 0.000 0.481 79 V HA -0.306 3.814 4.120 0.000 0.000 0.092 79 V C 1.369 177.463 176.094 -0.000 0.000 2.400 79 V CA 1.828 64.126 62.300 -0.004 0.000 3.646 79 V CB -1.928 29.891 31.823 -0.006 0.000 0.927 79 V HN 0.348 nan 8.190 nan 0.000 0.973 80 V N 4.748 124.659 119.914 -0.005 0.000 2.000 80 V HA 0.310 4.430 4.120 0.000 0.000 0.257 80 V C 0.020 176.126 176.094 0.021 0.000 1.801 80 V CA 1.557 63.861 62.300 0.007 0.000 1.713 80 V CB -1.520 30.302 31.823 -0.003 0.000 1.531 80 V HN 0.985 nan 8.190 nan 0.000 0.493 81 D N 1.475 121.896 120.400 0.035 0.000 2.130 81 D HA -0.080 4.560 4.640 0.000 0.000 0.134 81 D C -0.095 176.241 176.300 0.061 0.000 1.051 81 D CA 0.212 54.254 54.000 0.071 0.000 1.052 81 D CB 0.018 40.842 40.800 0.040 0.000 3.248 81 D HN 0.395 nan 8.370 nan 0.000 0.561 82 S N 2.335 118.068 115.700 0.056 0.000 3.679 82 S HA 0.224 4.694 4.470 0.000 0.000 0.178 82 S C 1.194 175.762 174.600 -0.054 0.000 0.971 82 S CA -0.196 57.968 58.200 -0.060 0.000 1.090 82 S CB -1.554 61.510 63.200 -0.227 0.000 1.529 82 S HN 0.573 nan 8.310 nan 0.000 0.480 83 I N -0.896 119.681 120.570 0.011 0.000 9.073 83 I HA -0.252 3.918 4.170 0.000 0.000 0.126 83 I C 0.818 177.017 176.117 0.136 0.000 1.833 83 I CA 0.616 61.941 61.300 0.043 0.000 2.086 83 I CB -1.280 36.712 38.000 -0.013 0.000 3.890 83 I HN 0.489 nan 8.210 nan 0.000 0.184 84 S N 2.230 118.008 115.700 0.130 0.000 2.634 84 S HA 0.174 4.644 4.470 0.000 0.000 0.221 84 S C 1.612 176.308 174.600 0.160 0.000 0.952 84 S CA 0.132 58.428 58.200 0.159 0.000 0.930 84 S CB 0.326 63.597 63.200 0.119 0.000 0.780 84 S HN 0.537 nan 8.310 nan 0.000 0.498 85 V N 1.393 121.386 119.914 0.132 0.000 2.332 85 V HA -0.345 3.775 4.120 0.000 0.000 0.261 85 V C 1.251 177.416 176.094 0.118 0.000 1.116 85 V CA 1.788 64.147 62.300 0.098 0.000 1.110 85 V CB -0.714 31.141 31.823 0.052 0.000 0.782 85 V HN 0.544 nan 8.190 nan 0.000 0.458 86 K N -0.256 120.247 120.400 0.172 0.000 2.098 86 K HA 0.645 4.965 4.320 0.000 0.000 0.257 86 K C -0.245 176.412 176.600 0.095 0.000 0.999 86 K CA -0.472 55.895 56.287 0.133 0.000 0.924 86 K CB 0.895 33.489 32.500 0.158 0.000 1.028 86 K HN 0.302 nan 8.250 nan 0.000 0.466 87 R N 0.998 121.541 120.500 0.071 0.000 2.522 87 R HA 0.168 4.508 4.340 0.000 0.000 0.273 87 R C -0.243 176.081 176.300 0.041 0.000 1.133 87 R CA -0.675 55.458 56.100 0.055 0.000 0.969 87 R CB 1.337 31.674 30.300 0.061 0.000 1.235 87 R HN 0.400 nan 8.270 nan 0.000 0.433 88 R N 0.550 121.067 120.500 0.028 0.000 2.437 88 R HA 0.331 4.671 4.340 0.000 0.000 0.257 88 R C -0.334 175.975 176.300 0.016 0.000 0.927 88 R CA 0.215 56.327 56.100 0.021 0.000 1.078 88 R CB 1.330 31.638 30.300 0.013 0.000 1.161 88 R HN 0.693 nan 8.270 nan 0.000 0.529 89 G N -0.295 108.514 108.800 0.016 0.000 2.866 89 G HA2 0.548 4.508 3.960 0.000 0.000 0.291 89 G HA3 0.548 4.508 3.960 0.000 0.000 0.291 89 G C 0.476 175.383 174.900 0.012 0.000 1.476 89 G CA -0.097 45.008 45.100 0.010 0.000 1.048 89 G HN 0.239 nan 8.290 nan 0.000 0.542 90 A N 2.401 125.229 122.820 0.014 0.000 2.807 90 A HA 0.007 4.327 4.320 0.000 0.000 0.224 90 A C 1.552 179.144 177.584 0.014 0.000 1.191 90 A CA 3.047 55.094 52.037 0.017 0.000 1.069 90 A CB -0.837 18.171 19.000 0.014 0.000 0.647 90 A HN 1.318 nan 8.150 nan 0.000 0.512 91 V N -3.463 116.453 119.914 0.003 0.000 6.022 91 V HA 0.393 4.513 4.120 0.000 0.000 0.072 91 V C 0.680 176.758 176.094 -0.027 0.000 0.831 91 V CA 0.267 62.560 62.300 -0.011 0.000 1.200 91 V CB -0.511 31.316 31.823 0.006 0.000 2.152 91 V HN 1.084 nan 8.190 nan 0.000 0.512 92 R N 1.518 122.006 120.500 -0.020 0.000 2.873 92 R HA -0.161 4.179 4.340 0.000 0.000 0.281 92 R C -0.697 175.577 176.300 -0.043 0.000 0.933 92 R CA 0.369 56.455 56.100 -0.023 0.000 0.712 92 R CB -1.078 29.212 30.300 -0.015 0.000 1.780 92 R HN 0.600 nan 8.270 nan 0.000 0.488 93 K N 2.414 122.781 120.400 -0.055 0.000 2.211 93 K HA 0.334 4.654 4.320 0.000 0.000 0.275 93 K C 1.267 177.841 176.600 -0.044 0.000 1.024 93 K CA 0.137 56.374 56.287 -0.083 0.000 0.887 93 K CB 1.555 33.970 32.500 -0.141 0.000 1.084 93 K HN 0.491 nan 8.250 nan 0.000 0.463 94 A N 4.062 126.860 122.820 -0.038 0.000 2.021 94 A HA -0.203 4.117 4.320 0.000 0.000 0.206 94 A C 1.404 178.984 177.584 -0.007 0.000 1.210 94 A CA 1.539 53.565 52.037 -0.018 0.000 0.733 94 A CB -0.296 18.696 19.000 -0.014 0.000 0.839 94 A HN 0.725 nan 8.150 nan 0.000 0.495 95 K N -0.671 119.730 120.400 0.002 0.000 2.708 95 K HA 0.408 4.728 4.320 0.000 0.000 0.219 95 K C -0.643 175.975 176.600 0.030 0.000 1.068 95 K CA -0.196 56.100 56.287 0.015 0.000 1.212 95 K CB -0.741 31.771 32.500 0.019 0.000 0.978 95 K HN 0.409 nan 8.250 nan 0.000 0.475 96 L N -0.541 120.691 121.223 0.015 0.000 1.641 96 L HA -0.347 3.994 4.340 0.000 0.000 0.351 96 L C -0.471 176.436 176.870 0.062 0.000 1.082 96 L CA 0.861 55.718 54.840 0.028 0.000 1.226 96 L CB -0.746 41.365 42.059 0.087 0.000 0.561 96 L HN 0.255 nan 8.230 nan 0.000 0.249 97 Y N 0.554 120.914 120.300 0.100 0.000 3.149 97 Y HA -0.053 4.497 4.550 0.000 0.000 0.347 97 Y C 0.746 176.852 175.900 0.343 0.000 1.272 97 Y CA 2.132 60.337 58.100 0.175 0.000 1.539 97 Y CB -0.190 38.398 38.460 0.214 0.000 1.244 97 Y HN 0.428 nan 8.280 nan 0.000 0.636 98 Y N -0.613 119.775 120.300 0.147 0.000 4.333 98 Y HA -0.187 4.363 4.550 0.000 0.000 0.243 98 Y C 0.163 176.077 175.900 0.024 0.000 1.191 98 Y CA -0.440 57.708 58.100 0.080 0.000 2.085 98 Y CB -1.844 36.655 38.460 0.066 0.000 1.627 98 Y HN 0.485 nan 8.280 nan 0.000 0.716 99 L N 2.525 123.781 121.223 0.055 0.000 2.533 99 L HA 0.241 4.581 4.340 0.000 0.000 0.239 99 L C 0.871 177.739 176.870 -0.004 0.000 1.376 99 L CA 0.211 55.054 54.840 0.005 0.000 1.240 99 L CB -0.387 41.633 42.059 -0.064 0.000 1.487 99 L HN 0.189 nan 8.230 nan 0.000 0.419 100 R N 0.640 121.154 120.500 0.023 0.000 3.171 100 R HA 0.328 4.668 4.340 0.000 0.000 0.241 100 R C -0.257 176.052 176.300 0.015 0.000 1.421 100 R CA -0.083 56.024 56.100 0.012 0.000 1.444 100 R CB -0.127 30.184 30.300 0.020 0.000 1.247 100 R HN 0.370 nan 8.270 nan 0.000 0.636 101 E N 1.908 122.111 120.200 0.006 0.000 2.723 101 E HA 0.099 4.449 4.350 0.000 0.000 0.219 101 E C -0.647 175.954 176.600 0.003 0.000 1.060 101 E CA -0.442 55.961 56.400 0.006 0.000 1.291 101 E CB 0.628 30.329 29.700 0.002 0.000 1.265 101 E HN 0.355 nan 8.360 nan 0.000 0.438 102 R N 1.142 121.644 120.500 0.004 0.000 3.908 102 R HA -0.057 4.283 4.340 0.000 0.000 0.299 102 R C -0.500 175.801 176.300 0.002 0.000 0.624 102 R CA 0.682 56.784 56.100 0.003 0.000 0.997 102 R CB -0.849 29.454 30.300 0.005 0.000 0.917 102 R HN 0.003 nan 8.270 nan 0.000 0.339 103 T N 0.545 115.099 114.554 0.000 0.000 3.583 103 T HA 0.129 4.479 4.350 0.000 0.000 0.274 103 T C 0.197 174.897 174.700 -0.001 0.000 0.698 103 T CA -0.692 61.408 62.100 0.000 0.000 1.262 103 T CB 1.237 70.105 68.868 0.000 0.000 1.000 103 T HN 0.625 nan 8.240 nan 0.000 0.528 104 G N 2.619 111.418 108.800 -0.002 0.000 2.340 104 G HA2 0.520 4.480 3.960 0.000 0.000 0.245 104 G HA3 0.520 4.480 3.960 0.000 0.000 0.245 104 G C 0.003 174.901 174.900 -0.003 0.000 1.294 104 G CA 0.212 45.310 45.100 -0.002 0.000 0.896 104 G HN 0.904 nan 8.290 nan 0.000 0.522 105 K N -0.494 119.904 120.400 -0.003 0.000 4.234 105 K HA 0.474 4.794 4.320 0.000 0.000 0.555 105 K C 0.887 177.485 176.600 -0.004 0.000 0.929 105 K CA -0.207 56.078 56.287 -0.003 0.000 0.851 105 K CB -0.217 32.282 32.500 -0.003 0.000 1.633 105 K HN 0.563 nan 8.250 nan 0.000 0.709 106 A N 0.125 122.943 122.820 -0.003 0.000 2.248 106 A HA 0.318 4.638 4.320 0.000 0.000 0.210 106 A C 0.964 178.546 177.584 -0.004 0.000 1.174 106 A CA 0.950 52.985 52.037 -0.004 0.000 0.750 106 A CB -1.050 17.948 19.000 -0.003 0.000 0.780 106 A HN 0.640 nan 8.150 nan 0.000 0.478 107 A N 1.074 123.891 122.820 -0.004 0.000 2.805 107 A HA 0.501 4.821 4.320 0.000 0.000 0.301 107 A C 0.401 177.981 177.584 -0.007 0.000 1.557 107 A CA -0.641 51.393 52.037 -0.005 0.000 1.254 107 A CB -0.350 18.648 19.000 -0.005 0.000 1.114 107 A HN 0.489 nan 8.150 nan 0.000 0.553 108 R N 1.026 121.522 120.500 -0.008 0.000 2.726 108 R HA 0.305 4.645 4.340 0.000 0.000 0.272 108 R C 0.474 176.766 176.300 -0.014 0.000 1.097 108 R CA -0.410 55.684 56.100 -0.010 0.000 1.198 108 R CB 0.289 30.584 30.300 -0.009 0.000 1.114 108 R HN 0.479 nan 8.270 nan 0.000 0.550 109 I N 1.563 122.123 120.570 -0.017 0.000 3.801 109 I HA 0.065 4.235 4.170 0.000 0.000 0.338 109 I C -0.265 175.837 176.117 -0.024 0.000 1.513 109 I CA -0.221 61.063 61.300 -0.026 0.000 1.197 109 I CB -1.167 36.813 38.000 -0.034 0.000 1.300 109 I HN 0.546 nan 8.210 nan 0.000 0.433 110 K N 2.594 122.984 120.400 -0.017 0.000 3.097 110 K HA -0.230 4.090 4.320 0.000 0.000 0.267 110 K C 0.795 177.386 176.600 -0.015 0.000 1.030 110 K CA 0.614 56.893 56.287 -0.013 0.000 1.087 110 K CB 0.145 32.639 32.500 -0.011 0.000 1.217 110 K HN 0.541 nan 8.250 nan 0.000 0.483 111 E N 2.702 122.895 120.200 -0.012 0.000 4.428 111 E HA 0.095 4.445 4.350 0.000 0.000 0.575 111 E C -0.167 176.429 176.600 -0.006 0.000 0.701 111 E CA -0.667 55.727 56.400 -0.010 0.000 3.828 111 E CB 0.125 29.822 29.700 -0.005 0.000 2.242 111 E HN 0.331 nan 8.360 nan 0.000 0.355 112 R N 0.050 120.550 120.500 -0.000 0.000 1.360 112 R HA -0.125 4.215 4.340 0.000 0.000 0.404 112 R C -1.429 174.874 176.300 0.004 0.000 1.330 112 R CA 0.269 56.371 56.100 0.003 0.000 1.252 112 R CB -0.982 29.319 30.300 0.002 0.000 3.563 112 R HN 0.436 nan 8.270 nan 0.000 0.484 113 L N 4.734 125.962 121.223 0.009 0.000 2.849 113 L HA 0.390 4.730 4.340 0.000 0.000 0.256 113 L C -0.634 176.245 176.870 0.016 0.000 0.951 113 L CA -0.012 54.835 54.840 0.012 0.000 1.003 113 L CB 1.109 43.176 42.059 0.014 0.000 1.408 113 L HN 1.030 nan 8.230 nan 0.000 0.463 114 N N 0.000 118.709 118.700 0.015 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.059 53.050 0.016 0.000 0.885 114 N CB 0.000 38.496 38.487 0.015 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667