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 3izs_1_i DATA FIRST_RESID 1 DATA SEQUENCE MAQRVTFRRR NPYNTRSNKI KVVKTPGGIL RAQHVKKLAT RPKCGDCGSA DATA SEQUENCE LQGISTLRPR QYATVSKTHK TVSRAYGGSR CANCVKERII RAFLIEEQKI DATA SEQUENCE VKKVVKEQTE AAKKSEKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 A N 1.277 124.115 122.820 0.030 0.000 1.883 2 A HA -0.229 4.091 4.320 0.000 0.000 0.217 2 A C 1.818 179.440 177.584 0.064 0.000 1.186 2 A CA 2.644 54.705 52.037 0.039 0.000 0.624 2 A CB -0.697 18.323 19.000 0.034 0.000 0.822 2 A HN 0.695 nan 8.150 nan 0.000 0.444 3 Q N -0.311 119.542 119.800 0.088 0.000 2.123 3 Q HA -0.088 4.252 4.340 0.000 0.000 0.199 3 Q C 1.909 178.067 176.000 0.262 0.000 0.966 3 Q CA 1.633 57.523 55.803 0.145 0.000 0.845 3 Q CB -0.411 28.423 28.738 0.160 0.000 0.907 3 Q HN 0.637 nan 8.270 nan 0.000 0.439 4 R N 0.375 121.008 120.500 0.222 0.000 2.120 4 R HA -0.035 4.305 4.340 0.000 0.000 0.234 4 R C 2.304 178.709 176.300 0.175 0.000 1.123 4 R CA 1.182 57.410 56.100 0.214 0.000 0.975 4 R CB -0.539 29.793 30.300 0.053 0.000 0.866 4 R HN 0.124 nan 8.270 nan 0.000 0.446 5 V N 1.316 121.292 119.914 0.103 0.000 2.343 5 V HA -0.270 3.850 4.120 0.000 0.000 0.247 5 V C 2.590 178.726 176.094 0.070 0.000 1.051 5 V CA 2.434 64.770 62.300 0.060 0.000 1.036 5 V CB -0.541 31.303 31.823 0.035 0.000 0.654 5 V HN 0.605 nan 8.190 nan 0.000 0.451 6 T N -2.735 111.876 114.554 0.094 0.000 2.833 6 T HA -0.195 4.155 4.350 0.000 0.000 0.269 6 T C 1.778 176.534 174.700 0.094 0.000 1.054 6 T CA 1.589 63.742 62.100 0.089 0.000 1.135 6 T CB -0.549 68.347 68.868 0.048 0.000 0.869 6 T HN 0.355 nan 8.240 nan 0.000 0.466 7 F N 1.871 121.844 119.950 0.039 0.000 2.098 7 F HA 0.213 4.740 4.527 -0.000 0.000 0.294 7 F C 2.955 178.761 175.800 0.010 0.000 1.107 7 F CA 0.969 58.987 58.000 0.031 0.000 1.234 7 F CB -0.124 38.886 39.000 0.015 0.000 1.002 7 F HN -0.019 nan 8.300 nan 0.000 0.472 8 R N -0.314 120.310 120.500 0.207 0.000 2.075 8 R HA -0.103 4.237 4.340 0.000 0.000 0.232 8 R C 2.091 178.404 176.300 0.022 0.000 1.126 8 R CA 1.056 57.208 56.100 0.087 0.000 0.963 8 R CB -0.450 29.871 30.300 0.036 0.000 0.858 8 R HN 0.075 nan 8.270 nan 0.000 0.435 9 R N 0.860 121.348 120.500 -0.020 0.000 2.235 9 R HA 0.037 4.377 4.340 0.000 0.000 0.213 9 R C 0.793 176.939 176.300 -0.257 0.000 1.059 9 R CA 0.198 56.209 56.100 -0.148 0.000 0.997 9 R CB -0.426 29.752 30.300 -0.202 0.000 0.884 9 R HN -0.037 nan 8.270 nan 0.000 0.462 10 R N 1.800 122.255 120.500 -0.076 0.000 2.561 10 R HA -0.106 4.234 4.340 0.000 0.000 0.347 10 R C -0.016 176.286 176.300 0.002 0.000 0.916 10 R CA 0.896 57.020 56.100 0.041 0.000 1.063 10 R CB -0.398 30.009 30.300 0.178 0.000 0.916 10 R HN 0.375 nan 8.270 nan 0.000 0.410 11 N N 3.834 122.515 118.700 -0.031 0.000 2.472 11 N HA -0.111 4.629 4.740 0.000 0.000 0.276 11 N C -1.889 173.583 175.510 -0.064 0.000 1.534 11 N CA 0.207 53.246 53.050 -0.019 0.000 3.021 11 N CB -1.000 37.472 38.487 -0.025 0.000 1.623 11 N HN 0.272 nan 8.380 nan 0.000 1.187 12 P HA -0.042 nan 4.420 nan 0.000 0.217 12 P C 0.275 177.528 177.300 -0.079 0.000 0.876 12 P CA 2.735 65.743 63.100 -0.154 0.000 1.034 12 P CB -0.269 31.307 31.700 -0.208 0.000 0.655 13 Y N -3.303 116.976 120.300 -0.036 0.000 4.522 13 Y HA -0.320 4.230 4.550 0.000 0.000 0.299 13 Y C 1.833 177.692 175.900 -0.069 0.000 1.035 13 Y CA 1.249 59.318 58.100 -0.053 0.000 2.036 13 Y CB -2.559 35.864 38.460 -0.061 0.000 1.132 13 Y HN 0.188 nan 8.280 nan 0.000 0.471 14 N N 0.774 119.506 118.700 0.053 0.000 2.106 14 N HA -0.137 4.603 4.740 0.000 0.000 0.188 14 N C 1.825 177.334 175.510 -0.002 0.000 1.029 14 N CA 2.731 55.780 53.050 -0.001 0.000 0.848 14 N CB -0.461 38.019 38.487 -0.012 0.000 1.007 14 N HN 0.661 nan 8.380 nan 0.000 0.423 15 T N -0.976 113.574 114.554 -0.006 0.000 2.668 15 T HA -0.098 4.252 4.350 0.000 0.000 0.258 15 T C 1.105 175.806 174.700 0.002 0.000 1.051 15 T CA 0.585 62.678 62.100 -0.012 0.000 1.155 15 T CB -0.334 68.514 68.868 -0.032 0.000 0.864 15 T HN 0.451 nan 8.240 nan 0.000 0.413 16 R N 1.637 122.138 120.500 0.002 0.000 2.320 16 R HA 0.643 4.983 4.340 0.000 0.000 0.319 16 R C -0.680 175.693 176.300 0.122 0.000 0.969 16 R CA -0.607 55.511 56.100 0.031 0.000 0.857 16 R CB 1.461 31.758 30.300 -0.005 0.000 1.160 16 R HN 0.465 nan 8.270 nan 0.000 0.491 17 S N 2.512 118.271 115.700 0.098 0.000 2.810 17 S HA 0.770 5.240 4.470 0.000 0.000 0.315 17 S C -0.847 173.788 174.600 0.057 0.000 1.138 17 S CA -0.906 57.333 58.200 0.065 0.000 0.889 17 S CB 1.534 64.774 63.200 0.066 0.000 1.236 17 S HN 0.847 nan 8.310 nan 0.000 0.548 18 N N -0.566 118.166 118.700 0.055 0.000 6.430 18 N HA 0.244 4.984 4.740 0.000 0.000 0.156 18 N C -2.085 173.448 175.510 0.039 0.000 1.432 18 N CA -0.222 52.866 53.050 0.063 0.000 1.716 18 N CB 0.032 38.562 38.487 0.072 0.000 1.354 18 N HN 1.027 nan 8.380 nan 0.000 0.780 19 K N 2.063 122.495 120.400 0.054 0.000 1.022 19 K HA 0.029 4.349 4.320 0.000 0.000 1.058 19 K C -0.927 175.701 176.600 0.047 0.000 0.536 19 K CA -0.333 55.979 56.287 0.042 0.000 0.760 19 K CB -0.371 32.144 32.500 0.026 0.000 3.524 19 K HN 0.584 nan 8.250 nan 0.000 0.105 20 I N 1.349 121.952 120.570 0.054 0.000 3.075 20 I HA -0.033 4.137 4.170 0.000 0.000 0.320 20 I C -0.270 175.873 176.117 0.044 0.000 1.211 20 I CA 0.388 61.722 61.300 0.057 0.000 1.463 20 I CB 0.261 38.281 38.000 0.033 0.000 1.308 20 I HN 0.319 nan 8.210 nan 0.000 0.553 21 K N 5.693 126.122 120.400 0.049 0.000 2.318 21 K HA 0.573 4.893 4.320 0.000 0.000 0.249 21 K C -1.043 175.569 176.600 0.021 0.000 0.942 21 K CA -0.909 55.405 56.287 0.044 0.000 0.808 21 K CB 2.765 35.309 32.500 0.075 0.000 1.189 21 K HN 0.593 nan 8.250 nan 0.000 0.428 22 V N 2.279 122.205 119.914 0.020 0.000 2.398 22 V HA 0.440 4.560 4.120 0.000 0.000 0.286 22 V C -1.050 175.055 176.094 0.019 0.000 1.026 22 V CA -0.633 61.673 62.300 0.012 0.000 0.868 22 V CB 1.493 33.322 31.823 0.009 0.000 0.982 22 V HN 0.441 nan 8.190 nan 0.000 0.443 23 V N 8.155 128.078 119.914 0.015 0.000 2.447 23 V HA 0.589 4.709 4.120 0.000 0.000 0.292 23 V C -0.365 175.738 176.094 0.015 0.000 1.021 23 V CA -0.578 61.734 62.300 0.020 0.000 0.850 23 V CB 1.583 33.423 31.823 0.028 0.000 1.005 23 V HN 0.988 nan 8.190 nan 0.000 0.426 24 K N 4.904 125.314 120.400 0.016 0.000 2.164 24 K HA 0.785 5.105 4.320 0.000 0.000 0.258 24 K C 0.319 176.930 176.600 0.019 0.000 0.951 24 K CA -0.017 56.279 56.287 0.016 0.000 0.844 24 K CB 1.886 34.394 32.500 0.014 0.000 1.099 24 K HN 0.866 nan 8.250 nan 0.000 0.435 25 T N 0.625 115.193 114.554 0.024 0.000 2.849 25 T HA 0.483 4.833 4.350 0.000 0.000 0.276 25 T C -2.084 172.634 174.700 0.030 0.000 0.971 25 T CA -1.563 60.555 62.100 0.030 0.000 0.949 25 T CB -0.019 nan 68.868 nan 0.000 1.093 25 T HN 0.380 nan 8.240 nan 0.000 0.545 26 P HA 0.572 nan 4.420 nan 0.000 0.271 26 P C 0.812 178.148 177.300 0.060 0.000 1.233 26 P CA 1.088 64.210 63.100 0.037 0.000 0.764 26 P CB -0.450 nan 31.700 nan 0.000 0.825 27 G N 2.115 110.943 108.800 0.047 0.000 2.637 27 G HA2 0.214 4.174 3.960 0.000 0.000 0.211 27 G HA3 0.214 4.174 3.960 0.000 0.000 0.211 27 G C 0.732 175.651 174.900 0.032 0.000 1.213 27 G CA 0.286 45.413 45.100 0.045 0.000 1.207 27 G HN 1.057 nan 8.290 nan 0.000 0.559 28 G N 0.356 109.173 108.800 0.030 0.000 2.559 28 G HA2 0.494 4.454 3.960 0.000 0.000 0.235 28 G HA3 0.494 4.454 3.960 0.000 0.000 0.235 28 G C 0.130 175.039 174.900 0.016 0.000 1.266 28 G CA 0.647 45.758 45.100 0.019 0.000 0.847 28 G HN 1.277 nan 8.290 nan 0.000 0.583 29 I N 0.679 121.255 120.570 0.009 0.000 2.797 29 I HA 0.796 4.966 4.170 0.000 0.000 0.307 29 I C -0.862 175.255 176.117 -0.001 0.000 1.033 29 I CA -0.907 60.396 61.300 0.006 0.000 1.071 29 I CB 1.907 39.910 38.000 0.005 0.000 1.255 29 I HN 0.411 nan 8.210 nan 0.000 0.445 30 L N 4.427 125.646 121.223 -0.006 0.000 2.502 30 L HA 0.602 4.942 4.340 0.000 0.000 0.253 30 L C -1.339 175.515 176.870 -0.027 0.000 1.070 30 L CA -0.883 53.946 54.840 -0.018 0.000 0.871 30 L CB 2.472 44.519 42.059 -0.021 0.000 1.487 30 L HN 0.649 nan 8.230 nan 0.000 0.408 31 R N 0.327 120.798 120.500 -0.050 0.000 2.535 31 R HA 0.849 5.189 4.340 0.000 0.000 0.274 31 R C -1.602 174.621 176.300 -0.128 0.000 1.090 31 R CA -0.704 55.358 56.100 -0.064 0.000 0.930 31 R CB 1.670 31.944 30.300 -0.042 0.000 1.223 31 R HN 0.563 nan 8.270 nan 0.000 0.441 32 A N 2.862 125.554 122.820 -0.213 0.000 2.303 32 A HA 0.446 4.766 4.320 0.000 0.000 0.320 32 A C -0.750 176.693 177.584 -0.235 0.000 1.192 32 A CA -0.855 50.927 52.037 -0.425 0.000 0.821 32 A CB 1.078 19.299 19.000 -1.297 0.000 1.188 32 A HN 0.579 nan 8.150 nan 0.000 0.492 33 Q N 2.079 121.796 119.800 -0.138 0.000 2.288 33 Q HA 0.449 4.789 4.340 0.000 0.000 0.258 33 Q C -0.177 175.867 176.000 0.073 0.000 0.957 33 Q CA 0.521 56.313 55.803 -0.018 0.000 0.919 33 Q CB 0.858 29.583 28.738 -0.022 0.000 1.185 33 Q HN 0.986 nan 8.270 nan 0.000 0.408 34 H N -0.866 118.239 119.070 0.058 0.000 2.836 34 H HA 0.257 4.813 4.556 0.000 0.000 0.247 34 H C -1.230 174.156 175.328 0.097 0.000 1.403 34 H CA -0.317 55.798 56.048 0.111 0.000 1.078 34 H CB 0.196 30.105 29.762 0.244 0.000 1.720 34 H HN 0.372 nan 8.280 nan 0.000 0.448 35 V N -1.588 118.343 119.914 0.029 0.000 3.277 35 V HA 0.397 4.517 4.120 0.000 0.000 0.313 35 V C -0.901 174.963 176.094 -0.383 0.000 1.574 35 V CA -0.659 61.566 62.300 -0.126 0.000 0.966 35 V CB 0.834 32.632 31.823 -0.041 0.000 1.027 35 V HN 0.813 nan 8.190 nan 0.000 0.484 36 K N 1.186 121.451 120.400 -0.225 0.000 2.430 36 K HA 0.287 4.607 4.320 0.000 0.000 0.280 36 K C -0.375 176.059 176.600 -0.277 0.000 1.063 36 K CA 0.653 56.825 56.287 -0.192 0.000 1.071 36 K CB 0.297 32.746 32.500 -0.084 0.000 0.899 36 K HN 0.861 nan 8.250 nan 0.000 0.473 37 K N 2.969 123.210 120.400 -0.265 0.000 3.148 37 K HA 0.047 4.367 4.320 0.000 0.000 0.107 37 K C 0.398 176.956 176.600 -0.070 0.000 0.961 37 K CA 0.047 56.262 56.287 -0.120 0.000 1.018 37 K CB -0.339 32.137 32.500 -0.041 0.000 0.730 37 K HN 0.529 nan 8.250 nan 0.000 0.340 38 L N -1.308 119.860 121.223 -0.091 0.000 2.558 38 L HA 0.285 4.625 4.340 0.000 0.000 0.225 38 L C 2.142 178.921 176.870 -0.152 0.000 1.128 38 L CA 0.641 55.382 54.840 -0.165 0.000 0.868 38 L CB -0.314 41.565 42.059 -0.301 0.000 1.006 38 L HN 0.125 nan 8.230 nan 0.000 0.454 39 A N 1.107 123.957 122.820 0.050 0.000 1.892 39 A HA -0.227 4.093 4.320 0.000 0.000 0.218 39 A C 2.429 180.071 177.584 0.097 0.000 1.188 39 A CA 2.703 54.843 52.037 0.172 0.000 0.631 39 A CB -1.074 17.994 19.000 0.114 0.000 0.822 39 A HN 0.425 nan 8.150 nan 0.000 0.447 40 T N 0.218 114.782 114.554 0.017 0.000 2.746 40 T HA -0.043 4.307 4.350 0.000 0.000 0.267 40 T C 1.047 175.724 174.700 -0.037 0.000 1.039 40 T CA 0.950 63.049 62.100 -0.002 0.000 1.142 40 T CB -0.128 68.734 68.868 -0.009 0.000 0.866 40 T HN 0.338 nan 8.240 nan 0.000 0.444 41 R N 1.554 121.989 120.500 -0.107 0.000 2.532 41 R HA 0.515 4.855 4.340 0.000 0.000 0.272 41 R C -2.332 173.801 176.300 -0.278 0.000 1.032 41 R CA -2.169 53.833 56.100 -0.163 0.000 1.089 41 R CB 0.383 30.555 30.300 -0.214 0.000 1.098 41 R HN 0.245 nan 8.270 nan 0.000 0.526 42 P HA 0.523 nan 4.420 nan 0.000 0.318 42 P C -1.678 175.499 177.300 -0.205 0.000 1.209 42 P CA -0.832 62.058 63.100 -0.349 0.000 0.926 42 P CB 2.583 34.040 31.700 -0.404 0.000 1.368 43 K N -1.116 119.185 120.400 -0.164 0.000 1.077 43 K HA 0.024 4.344 4.320 0.000 0.000 1.061 43 K C -0.643 175.897 176.600 -0.100 0.000 0.547 43 K CA -0.433 55.772 56.287 -0.136 0.000 0.765 43 K CB -1.218 31.182 32.500 -0.166 0.000 3.538 43 K HN 0.703 nan 8.250 nan 0.000 0.099 44 C N 2.057 121.314 119.300 -0.071 0.000 2.401 44 C HA -0.086 4.374 4.460 0.000 0.000 0.386 44 C C 2.377 177.340 174.990 -0.045 0.000 1.411 44 C CA 1.607 60.597 59.018 -0.046 0.000 1.575 44 C CB -0.389 27.335 27.740 -0.028 0.000 2.564 44 C HN 0.981 nan 8.230 nan 0.000 0.580 45 G N 3.452 112.233 108.800 -0.032 0.000 2.529 45 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 45 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 45 G C 1.236 176.122 174.900 -0.023 0.000 1.177 45 G CA 1.422 46.506 45.100 -0.027 0.000 0.773 45 G HN 0.974 nan 8.290 nan 0.000 0.573 46 D N 0.311 120.703 120.400 -0.013 0.000 2.091 46 D HA -0.070 4.570 4.640 0.000 0.000 0.199 46 D C 1.906 178.209 176.300 0.005 0.000 0.980 46 D CA 1.228 55.227 54.000 -0.002 0.000 0.831 46 D CB -0.994 39.808 40.800 0.004 0.000 0.987 46 D HN 0.459 nan 8.370 nan 0.000 0.460 47 C N -0.877 118.424 119.300 0.000 0.000 2.589 47 C HA 0.768 5.228 4.460 0.000 0.000 0.409 47 C C 2.368 177.345 174.990 -0.021 0.000 1.851 47 C CA -0.226 58.800 59.018 0.012 0.000 1.823 47 C CB 0.383 28.138 27.740 0.026 0.000 1.985 47 C HN 0.282 nan 8.230 nan 0.000 0.472 48 G N 0.034 108.830 108.800 -0.007 0.000 2.479 48 G HA2 -0.057 3.903 3.960 0.000 0.000 0.220 48 G HA3 -0.057 3.903 3.960 0.000 0.000 0.220 48 G C 0.875 175.735 174.900 -0.067 0.000 1.115 48 G CA 1.128 46.181 45.100 -0.077 0.000 0.757 48 G HN 0.887 nan 8.290 nan 0.000 0.560 49 S N 0.714 116.401 115.700 -0.023 0.000 2.563 49 S HA 0.423 4.893 4.470 0.000 0.000 0.294 49 S C 0.761 175.335 174.600 -0.042 0.000 1.279 49 S CA -0.075 58.115 58.200 -0.017 0.000 1.069 49 S CB 0.229 63.428 63.200 -0.003 0.000 0.828 49 S HN 0.646 nan 8.310 nan 0.000 0.497 50 A N 5.155 127.952 122.820 -0.039 0.000 2.425 50 A HA 0.385 4.705 4.320 0.000 0.000 0.249 50 A C 1.279 178.833 177.584 -0.050 0.000 1.084 50 A CA -0.434 51.564 52.037 -0.066 0.000 0.781 50 A CB 0.131 19.089 19.000 -0.070 0.000 1.019 50 A HN 0.990 nan 8.150 nan 0.000 0.490 51 L N 0.442 121.625 121.223 -0.067 0.000 2.083 51 L HA -0.170 4.170 4.340 0.000 0.000 0.209 51 L C 1.119 177.977 176.870 -0.020 0.000 1.083 51 L CA 1.320 56.137 54.840 -0.039 0.000 0.752 51 L CB -0.213 41.824 42.059 -0.038 0.000 0.899 51 L HN 0.751 nan 8.230 nan 0.000 0.433 52 Q N 0.003 119.768 119.800 -0.057 0.000 2.509 52 Q HA 0.514 4.854 4.340 0.000 0.000 0.230 52 Q C -0.015 175.980 176.000 -0.007 0.000 1.089 52 Q CA -0.088 55.708 55.803 -0.012 0.000 0.901 52 Q CB 1.289 29.986 28.738 -0.069 0.000 1.208 52 Q HN 0.257 nan 8.270 nan 0.000 0.529 53 G N 0.747 109.559 108.800 0.019 0.000 2.570 53 G HA2 0.365 4.325 3.960 0.000 0.000 0.310 53 G HA3 0.365 4.325 3.960 0.000 0.000 0.310 53 G C -0.076 174.843 174.900 0.032 0.000 1.266 53 G CA -0.728 44.389 45.100 0.027 0.000 0.825 53 G HN 0.364 nan 8.290 nan 0.000 0.483 54 I N -0.375 120.214 120.570 0.033 0.000 2.803 54 I HA 0.388 4.558 4.170 0.000 0.000 0.227 54 I C 1.019 177.149 176.117 0.022 0.000 1.053 54 I CA 0.785 62.104 61.300 0.031 0.000 1.413 54 I CB -0.205 37.817 38.000 0.037 0.000 1.247 54 I HN 0.468 nan 8.210 nan 0.000 0.423 55 S N -1.576 114.135 115.700 0.019 0.000 2.655 55 S HA 0.073 4.543 4.470 0.000 0.000 0.275 55 S C -0.659 173.953 174.600 0.019 0.000 0.899 55 S CA -0.705 57.505 58.200 0.016 0.000 1.080 55 S CB 0.788 63.996 63.200 0.013 0.000 1.359 55 S HN 0.422 nan 8.310 nan 0.000 0.453 56 T N 2.291 116.856 114.554 0.018 0.000 2.952 56 T HA 0.570 4.920 4.350 0.000 0.000 0.286 56 T C -0.190 174.520 174.700 0.015 0.000 1.024 56 T CA -0.947 61.164 62.100 0.018 0.000 1.029 56 T CB 0.227 69.107 68.868 0.020 0.000 1.094 56 T HN 0.657 nan 8.240 nan 0.000 0.515 57 L N 3.658 124.890 121.223 0.014 0.000 3.036 57 L HA 0.118 4.458 4.340 0.000 0.000 0.304 57 L C 0.804 177.685 176.870 0.019 0.000 1.203 57 L CA 0.596 55.444 54.840 0.013 0.000 1.194 57 L CB -1.837 40.229 42.059 0.012 0.000 1.517 57 L HN 0.783 nan 8.230 nan 0.000 0.423 58 R N 2.594 123.105 120.500 0.019 0.000 2.310 58 R HA 0.269 4.609 4.340 0.000 0.000 0.199 58 R C -1.059 175.253 176.300 0.020 0.000 0.891 58 R CA -0.159 55.956 56.100 0.025 0.000 1.060 58 R CB -1.543 28.773 30.300 0.027 0.000 1.188 58 R HN 0.353 nan 8.270 nan 0.000 0.607 59 P HA -0.318 nan 4.420 nan 0.000 0.208 59 P C 0.817 178.126 177.300 0.015 0.000 0.999 59 P CA 2.072 65.180 63.100 0.012 0.000 0.988 59 P CB -0.138 31.566 31.700 0.006 0.000 0.745 60 R N 0.083 120.586 120.500 0.005 0.000 2.064 60 R HA -0.062 4.278 4.340 0.000 0.000 0.228 60 R C 1.715 178.020 176.300 0.009 0.000 1.144 60 R CA 0.897 56.999 56.100 0.003 0.000 0.932 60 R CB -1.447 28.846 30.300 -0.012 0.000 0.833 60 R HN 0.190 nan 8.270 nan 0.000 0.429 61 Q N 0.573 120.359 119.800 -0.024 0.000 2.294 61 Q HA 0.096 4.436 4.340 0.000 0.000 0.257 61 Q C -1.157 174.863 176.000 0.033 0.000 0.955 61 Q CA -0.339 55.402 55.803 -0.103 0.000 0.936 61 Q CB 0.152 28.762 28.738 -0.213 0.000 1.188 61 Q HN 0.402 nan 8.270 nan 0.000 0.420 62 Y N 2.012 122.324 120.300 0.019 0.000 3.001 62 Y HA -0.271 4.279 4.550 0.000 0.000 0.199 62 Y C 0.018 175.925 175.900 0.013 0.000 1.320 62 Y CA -0.127 57.982 58.100 0.015 0.000 0.974 62 Y CB -1.695 36.775 38.460 0.016 0.000 1.291 62 Y HN 0.697 nan 8.280 nan 0.000 0.465 63 A N -0.315 122.600 122.820 0.158 0.000 2.533 63 A HA 0.796 5.116 4.320 0.000 0.000 0.293 63 A C -0.029 177.592 177.584 0.061 0.000 1.228 63 A CA 0.025 52.117 52.037 0.091 0.000 0.689 63 A CB 1.620 20.664 19.000 0.073 0.000 1.303 63 A HN 0.184 nan 8.150 nan 0.000 0.444 64 T N -1.236 113.343 114.554 0.041 0.000 4.042 64 T HA 0.511 4.861 4.350 0.000 0.000 0.252 64 T C 0.097 174.812 174.700 0.024 0.000 0.951 64 T CA 0.864 62.980 62.100 0.027 0.000 1.528 64 T CB -0.391 68.488 68.868 0.019 0.000 2.404 64 T HN 1.943 nan 8.240 nan 0.000 0.398 65 V N 1.274 121.199 119.914 0.017 0.000 3.772 65 V HA -0.082 4.038 4.120 0.000 0.000 0.537 65 V C -0.210 175.892 176.094 0.014 0.000 0.682 65 V CA 0.736 63.044 62.300 0.013 0.000 2.099 65 V CB -1.521 30.311 31.823 0.014 0.000 2.496 65 V HN 1.145 nan 8.190 nan 0.000 0.519 66 S N 4.013 119.719 115.700 0.011 0.000 2.561 66 S HA 0.940 5.410 4.470 0.000 0.000 0.303 66 S C -0.829 173.781 174.600 0.017 0.000 1.110 66 S CA -0.479 57.726 58.200 0.009 0.000 1.034 66 S CB 2.613 65.815 63.200 0.003 0.000 1.010 66 S HN 1.104 nan 8.310 nan 0.000 0.482 67 K N 0.306 120.718 120.400 0.020 0.000 10.395 67 K HA 0.291 4.611 4.320 0.000 0.000 1.158 67 K C -1.775 174.851 176.600 0.044 0.000 0.900 67 K CA 0.190 56.504 56.287 0.044 0.000 0.731 67 K CB -0.786 31.779 32.500 0.108 0.000 1.378 67 K HN 1.988 nan 8.250 nan 0.000 0.544 68 T N -0.430 114.143 114.554 0.031 0.000 0.572 68 T HA 0.054 4.404 4.350 0.000 0.000 0.771 68 T C -0.288 174.394 174.700 -0.031 0.000 0.992 68 T CA 0.279 62.434 62.100 0.093 0.000 4.063 68 T CB -0.810 68.133 68.868 0.125 0.000 2.296 68 T HN 1.198 nan 8.240 nan 0.000 0.397 69 H N -0.380 118.703 119.070 0.022 0.000 1.461 69 H HA -0.096 4.460 4.556 -0.000 0.000 0.090 69 H C 0.335 175.678 175.328 0.026 0.000 0.630 69 H CA 0.639 56.705 56.048 0.029 0.000 1.900 69 H CB -1.792 27.989 29.762 0.031 0.000 2.256 69 H HN 1.035 nan 8.280 nan 0.000 0.961 70 K N 2.598 123.099 120.400 0.169 0.000 2.106 70 K HA 0.507 4.827 4.320 0.000 0.000 0.246 70 K C -0.153 176.491 176.600 0.072 0.000 0.987 70 K CA 0.497 56.844 56.287 0.100 0.000 0.904 70 K CB 1.381 33.931 32.500 0.082 0.000 1.071 70 K HN 0.810 nan 8.250 nan 0.000 0.453 71 T N -1.424 113.164 114.554 0.056 0.000 2.906 71 T HA 0.733 5.083 4.350 0.000 0.000 0.295 71 T C -1.173 173.548 174.700 0.035 0.000 1.075 71 T CA -0.833 61.292 62.100 0.041 0.000 1.005 71 T CB 1.353 70.242 68.868 0.035 0.000 1.136 71 T HN 0.169 nan 8.240 nan 0.000 0.498 72 V N 1.535 121.464 119.914 0.025 0.000 2.686 72 V HA 0.698 4.818 4.120 0.000 0.000 0.306 72 V C -0.299 175.801 176.094 0.009 0.000 1.065 72 V CA -0.826 61.484 62.300 0.017 0.000 0.894 72 V CB 1.946 33.778 31.823 0.014 0.000 1.004 72 V HN 1.111 nan 8.190 nan 0.000 0.424 73 S N 5.206 120.907 115.700 0.002 0.000 2.454 73 S HA 0.779 5.249 4.470 0.000 0.000 0.306 73 S C -0.639 173.949 174.600 -0.020 0.000 1.100 73 S CA -0.678 57.518 58.200 -0.007 0.000 1.087 73 S CB 0.767 63.962 63.200 -0.007 0.000 1.019 73 S HN 0.805 nan 8.310 nan 0.000 0.480 74 R N 3.315 123.795 120.500 -0.034 0.000 2.522 74 R HA 0.620 4.960 4.340 0.000 0.000 0.283 74 R C -0.741 175.509 176.300 -0.083 0.000 1.074 74 R CA -0.446 55.617 56.100 -0.061 0.000 0.925 74 R CB 1.309 31.579 30.300 -0.051 0.000 1.205 74 R HN 0.695 nan 8.270 nan 0.000 0.436 75 A N 3.028 125.763 122.820 -0.142 0.000 2.249 75 A HA 0.359 4.679 4.320 0.000 0.000 0.281 75 A C -0.667 176.759 177.584 -0.263 0.000 1.127 75 A CA -0.427 51.508 52.037 -0.171 0.000 0.833 75 A CB -0.212 18.611 19.000 -0.295 0.000 1.140 75 A HN 0.703 nan 8.150 nan 0.000 0.502 76 Y N -1.289 118.989 120.300 -0.037 0.000 3.001 76 Y HA 0.191 4.741 4.550 -0.000 0.000 0.374 76 Y C 1.071 176.957 175.900 -0.024 0.000 1.222 76 Y CA 0.125 58.202 58.100 -0.039 0.000 1.605 76 Y CB -1.242 37.197 38.460 -0.034 0.000 1.091 76 Y HN 2.147 nan 8.280 nan 0.000 0.570 77 G N 1.857 110.708 108.800 0.086 0.000 2.484 77 G HA2 0.156 4.116 3.960 0.000 0.000 0.225 77 G HA3 0.156 4.116 3.960 0.000 0.000 0.225 77 G C 0.464 175.376 174.900 0.021 0.000 1.250 77 G CA 0.078 45.225 45.100 0.078 0.000 0.926 77 G HN 1.400 nan 8.290 nan 0.000 0.581 78 G N -1.668 107.146 108.800 0.023 0.000 2.935 78 G HA2 0.656 4.616 3.960 0.000 0.000 0.157 78 G HA3 0.656 4.616 3.960 0.000 0.000 0.157 78 G C 0.786 175.709 174.900 0.038 0.000 1.712 78 G CA 1.807 46.932 45.100 0.041 0.000 1.071 78 G HN 1.950 nan 8.290 nan 0.000 0.539 79 S N -2.721 112.998 115.700 0.032 0.000 4.335 79 S HA 0.365 4.835 4.470 0.000 0.000 0.257 79 S C -1.474 173.142 174.600 0.026 0.000 1.044 79 S CA 0.278 58.498 58.200 0.035 0.000 1.377 79 S CB 0.378 63.603 63.200 0.041 0.000 1.800 79 S HN 1.219 nan 8.310 nan 0.000 0.357 80 R N -0.061 120.452 120.500 0.022 0.000 2.100 80 R HA 0.164 4.504 4.340 0.000 0.000 0.147 80 R C 0.025 176.334 176.300 0.016 0.000 0.827 80 R CA 0.378 56.489 56.100 0.020 0.000 0.681 80 R CB -2.008 28.302 30.300 0.017 0.000 1.298 80 R HN 0.533 nan 8.270 nan 0.000 0.368 81 C N 0.250 119.560 119.300 0.016 0.000 2.473 81 C HA 0.250 4.710 4.460 0.000 0.000 0.279 81 C C 2.683 177.680 174.990 0.013 0.000 1.250 81 C CA 1.615 60.641 59.018 0.014 0.000 1.713 81 C CB -0.689 27.059 27.740 0.013 0.000 2.066 81 C HN 0.815 nan 8.230 nan 0.000 0.474 82 A N 0.491 123.319 122.820 0.014 0.000 1.898 82 A HA -0.114 4.206 4.320 0.000 0.000 0.216 82 A C 2.068 179.660 177.584 0.012 0.000 1.181 82 A CA 1.757 53.802 52.037 0.013 0.000 0.620 82 A CB -0.842 18.167 19.000 0.015 0.000 0.819 82 A HN 0.793 nan 8.150 nan 0.000 0.442 83 N N -0.421 118.287 118.700 0.013 0.000 2.166 83 N HA -0.172 4.568 4.740 0.000 0.000 0.186 83 N C 1.808 177.321 175.510 0.005 0.000 1.019 83 N CA 1.502 54.556 53.050 0.007 0.000 0.856 83 N CB -0.435 38.055 38.487 0.005 0.000 0.993 83 N HN 0.554 nan 8.380 nan 0.000 0.426 84 C N 0.780 120.085 119.300 0.009 0.000 2.425 84 C HA -0.044 4.416 4.460 0.000 0.000 0.277 84 C C 2.820 177.815 174.990 0.009 0.000 1.280 84 C CA 0.438 59.462 59.018 0.009 0.000 1.744 84 C CB -0.955 26.793 27.740 0.012 0.000 1.989 84 C HN 0.183 nan 8.230 nan 0.000 0.491 85 V N 0.675 120.594 119.914 0.009 0.000 2.343 85 V HA -0.169 3.951 4.120 0.000 0.000 0.247 85 V C 2.514 178.615 176.094 0.012 0.000 1.051 85 V CA 2.157 64.462 62.300 0.008 0.000 1.036 85 V CB -0.745 31.082 31.823 0.007 0.000 0.654 85 V HN 0.439 nan 8.190 nan 0.000 0.451 86 K N 0.546 120.955 120.400 0.014 0.000 2.097 86 K HA -0.175 4.145 4.320 0.000 0.000 0.206 86 K C 2.069 178.683 176.600 0.024 0.000 1.049 86 K CA 1.562 57.862 56.287 0.021 0.000 0.933 86 K CB -0.292 32.216 32.500 0.013 0.000 0.717 86 K HN 0.608 nan 8.250 nan 0.000 0.442 87 E N -0.462 119.745 120.200 0.012 0.000 2.077 87 E HA -0.173 4.177 4.350 0.000 0.000 0.193 87 E C 2.126 178.737 176.600 0.019 0.000 0.989 87 E CA 1.124 57.531 56.400 0.011 0.000 0.800 87 E CB -0.055 29.648 29.700 0.004 0.000 0.746 87 E HN 0.222 nan 8.360 nan 0.000 0.452 88 R N 0.382 120.890 120.500 0.014 0.000 2.073 88 R HA -0.110 4.230 4.340 0.000 0.000 0.234 88 R C 2.395 178.692 176.300 -0.005 0.000 1.134 88 R CA 1.219 57.322 56.100 0.006 0.000 0.952 88 R CB -0.298 30.001 30.300 -0.001 0.000 0.850 88 R HN 0.184 nan 8.270 nan 0.000 0.433 89 I N 0.354 120.926 120.570 0.003 0.000 2.202 89 I HA -0.257 3.913 4.170 0.000 0.000 0.242 89 I C 2.185 178.350 176.117 0.079 0.000 1.091 89 I CA 1.299 62.594 61.300 -0.008 0.000 1.368 89 I CB -0.183 37.842 38.000 0.042 0.000 1.058 89 I HN 0.093 nan 8.210 nan 0.000 0.410 90 I N 0.362 121.013 120.570 0.134 0.000 2.179 90 I HA -0.270 3.900 4.170 0.000 0.000 0.242 90 I C 2.662 178.863 176.117 0.140 0.000 1.088 90 I CA 1.455 62.865 61.300 0.183 0.000 1.357 90 I CB -0.341 37.719 38.000 0.101 0.000 1.051 90 I HN 0.092 nan 8.210 nan 0.000 0.409 91 R N 0.552 121.094 120.500 0.070 0.000 2.115 91 R HA -0.087 4.253 4.340 0.000 0.000 0.230 91 R C 2.431 178.751 176.300 0.032 0.000 1.111 91 R CA 1.294 57.423 56.100 0.048 0.000 0.976 91 R CB -0.439 29.880 30.300 0.032 0.000 0.870 91 R HN 0.371 nan 8.270 nan 0.000 0.445 92 A N 0.412 123.228 122.820 -0.006 0.000 1.933 92 A HA -0.162 4.158 4.320 0.000 0.000 0.218 92 A C 1.817 179.352 177.584 -0.081 0.000 1.175 92 A CA 1.175 53.167 52.037 -0.074 0.000 0.628 92 A CB -0.539 18.363 19.000 -0.165 0.000 0.814 92 A HN 0.209 nan 8.150 nan 0.000 0.444 93 F N 0.030 119.976 119.950 -0.005 0.000 2.186 93 F HA -0.074 4.453 4.527 0.000 0.000 0.299 93 F C 2.083 177.878 175.800 -0.008 0.000 1.090 93 F CA 1.268 59.264 58.000 -0.007 0.000 1.307 93 F CB -0.411 38.584 39.000 -0.008 0.000 1.019 93 F HN 0.095 nan 8.300 nan 0.000 0.489 94 L N -0.078 121.257 121.223 0.187 0.000 2.083 94 L HA -0.204 4.136 4.340 0.000 0.000 0.209 94 L C 2.403 179.310 176.870 0.061 0.000 1.083 94 L CA 1.444 56.346 54.840 0.102 0.000 0.752 94 L CB -0.894 41.210 42.059 0.076 0.000 0.899 94 L HN 0.223 nan 8.230 nan 0.000 0.433 95 I N -2.796 117.798 120.570 0.039 0.000 2.315 95 I HA -0.150 4.020 4.170 0.000 0.000 0.248 95 I C 2.308 178.430 176.117 0.009 0.000 1.117 95 I CA 1.337 62.642 61.300 0.009 0.000 1.404 95 I CB -0.447 37.544 38.000 -0.014 0.000 1.071 95 I HN 0.097 nan 8.210 nan 0.000 0.419 96 E N 1.351 121.565 120.200 0.024 0.000 2.110 96 E HA -0.243 4.107 4.350 0.000 0.000 0.193 96 E C 2.082 178.714 176.600 0.054 0.000 0.988 96 E CA 1.340 57.760 56.400 0.032 0.000 0.804 96 E CB -0.487 29.238 29.700 0.041 0.000 0.745 96 E HN 0.679 nan 8.360 nan 0.000 0.458 97 E N 1.305 121.552 120.200 0.079 0.000 2.150 97 E HA -0.227 4.123 4.350 0.000 0.000 0.193 97 E C 1.936 178.554 176.600 0.030 0.000 0.985 97 E CA 0.989 57.423 56.400 0.057 0.000 0.814 97 E CB 0.093 29.832 29.700 0.065 0.000 0.752 97 E HN 0.136 nan 8.360 nan 0.000 0.466 98 Q N 0.682 120.495 119.800 0.022 0.000 2.170 98 Q HA -0.097 4.243 4.340 0.000 0.000 0.203 98 Q C 1.735 177.733 176.000 -0.004 0.000 0.976 98 Q CA 1.278 57.084 55.803 0.005 0.000 0.858 98 Q CB 0.041 28.774 28.738 -0.008 0.000 0.907 98 Q HN -0.001 nan 8.270 nan 0.000 0.433 99 K N 0.417 120.815 120.400 -0.003 0.000 2.585 99 K HA -0.106 4.214 4.320 0.000 0.000 0.194 99 K C 1.695 178.293 176.600 -0.003 0.000 1.037 99 K CA 0.421 56.704 56.287 -0.007 0.000 0.964 99 K CB -0.481 32.016 32.500 -0.005 0.000 0.787 99 K HN 0.452 nan 8.250 nan 0.000 0.488 100 I N -0.125 120.446 120.570 0.002 0.000 2.248 100 I HA -0.300 3.870 4.170 0.000 0.000 0.248 100 I C 1.982 178.100 176.117 0.001 0.000 1.107 100 I CA 1.101 62.404 61.300 0.004 0.000 1.373 100 I CB 0.027 38.030 38.000 0.006 0.000 1.055 100 I HN -0.038 nan 8.210 nan 0.000 0.418 101 V N 0.105 120.018 119.914 -0.002 0.000 2.239 101 V HA -0.152 3.968 4.120 0.000 0.000 0.236 101 V C 1.546 177.638 176.094 -0.004 0.000 1.040 101 V CA 2.229 64.527 62.300 -0.003 0.000 0.996 101 V CB -0.212 31.608 31.823 -0.004 0.000 0.640 101 V HN 0.737 nan 8.190 nan 0.000 0.456 102 K N -2.415 117.981 120.400 -0.007 0.000 8.070 102 K HA -0.132 4.188 4.320 0.000 0.000 0.188 102 K C 1.323 177.918 176.600 -0.008 0.000 1.602 102 K CA 0.361 56.643 56.287 -0.008 0.000 0.928 102 K CB -1.282 31.215 32.500 -0.005 0.000 0.360 102 K HN 0.054 nan 8.250 nan 0.000 0.417 103 K N 1.685 122.082 120.400 -0.006 0.000 2.074 103 K HA -0.090 4.230 4.320 0.000 0.000 0.209 103 K C 2.073 178.669 176.600 -0.006 0.000 1.048 103 K CA 2.151 58.435 56.287 -0.006 0.000 0.926 103 K CB -0.391 32.106 32.500 -0.005 0.000 0.713 103 K HN 0.296 nan 8.250 nan 0.000 0.444 104 V N 0.789 120.699 119.914 -0.006 0.000 2.216 104 V HA -0.191 3.929 4.120 0.000 0.000 0.243 104 V C 2.170 178.260 176.094 -0.006 0.000 1.044 104 V CA 2.301 64.597 62.300 -0.005 0.000 0.995 104 V CB -0.518 31.302 31.823 -0.004 0.000 0.633 104 V HN 0.262 nan 8.190 nan 0.000 0.446 105 V N -5.185 114.724 119.914 -0.008 0.000 3.432 105 V HA 0.568 4.688 4.120 0.000 0.000 0.290 105 V C -0.236 175.849 176.094 -0.015 0.000 1.591 105 V CA -0.525 61.769 62.300 -0.010 0.000 1.069 105 V CB 0.101 31.919 31.823 -0.009 0.000 0.892 105 V HN 0.504 nan 8.190 nan 0.000 0.436 106 K N 0.879 121.270 120.400 -0.016 0.000 8.099 106 K HA 0.002 4.322 4.320 0.000 0.000 0.838 106 K C -0.142 176.444 176.600 -0.022 0.000 2.306 106 K CA 0.819 57.093 56.287 -0.021 0.000 1.654 106 K CB -0.815 31.667 32.500 -0.030 0.000 2.501 106 K HN 0.769 nan 8.250 nan 0.000 0.338 107 E N 1.206 121.392 120.200 -0.024 0.000 7.184 107 E HA -0.269 4.081 4.350 0.000 0.000 0.446 107 E C -0.350 176.242 176.600 -0.014 0.000 0.714 107 E CA 0.992 57.379 56.400 -0.022 0.000 1.277 107 E CB 0.016 29.694 29.700 -0.037 0.000 0.890 107 E HN 0.364 nan 8.360 nan 0.000 0.369 108 Q N -0.006 119.790 119.800 -0.007 0.000 2.565 108 Q HA 0.633 4.973 4.340 0.000 0.000 0.294 108 Q C -0.447 175.555 176.000 0.003 0.000 1.005 108 Q CA -0.492 55.310 55.803 -0.001 0.000 0.771 108 Q CB 2.549 31.288 28.738 0.002 0.000 1.486 108 Q HN 0.648 nan 8.270 nan 0.000 0.422 109 T N -1.357 113.203 114.554 0.009 0.000 2.587 109 T HA 0.454 4.804 4.350 0.000 0.000 0.282 109 T C -0.577 174.133 174.700 0.017 0.000 1.018 109 T CA -0.174 61.933 62.100 0.011 0.000 1.120 109 T CB 1.055 69.928 68.868 0.010 0.000 1.538 109 T HN 0.450 nan 8.240 nan 0.000 0.480 110 E N -0.100 120.111 120.200 0.018 0.000 3.310 110 E HA 0.527 4.877 4.350 0.000 0.000 0.423 110 E C 1.934 178.549 176.600 0.025 0.000 0.353 110 E CA 0.109 56.523 56.400 0.023 0.000 2.521 110 E CB -0.357 29.355 29.700 0.021 0.000 2.229 110 E HN 0.592 nan 8.360 nan 0.000 0.443 111 A N 1.136 123.970 122.820 0.023 0.000 1.870 111 A HA -0.156 4.164 4.320 0.000 0.000 0.219 111 A C 1.163 178.762 177.584 0.026 0.000 1.224 111 A CA 2.202 54.254 52.037 0.024 0.000 0.650 111 A CB -0.788 18.223 19.000 0.018 0.000 0.836 111 A HN 0.404 nan 8.150 nan 0.000 0.454 112 A N -1.457 121.376 122.820 0.020 0.000 2.330 112 A HA 0.673 4.993 4.320 0.000 0.000 0.313 112 A C -0.177 177.419 177.584 0.019 0.000 1.124 112 A CA -0.385 51.664 52.037 0.019 0.000 0.774 112 A CB 1.074 20.082 19.000 0.013 0.000 1.198 112 A HN 0.500 nan 8.150 nan 0.000 0.465 113 K N 0.694 121.107 120.400 0.022 0.000 2.197 113 K HA 0.540 4.860 4.320 0.000 0.000 0.247 113 K C -0.431 176.181 176.600 0.020 0.000 1.077 113 K CA -0.752 55.548 56.287 0.022 0.000 0.882 113 K CB 0.786 33.303 32.500 0.028 0.000 1.396 113 K HN 0.385 nan 8.250 nan 0.000 0.482 114 K N -0.297 120.117 120.400 0.023 0.000 3.016 114 K HA -0.120 4.200 4.320 0.000 0.000 0.262 114 K C -1.106 175.501 176.600 0.010 0.000 1.043 114 K CA 0.789 57.089 56.287 0.022 0.000 0.761 114 K CB -2.574 29.942 32.500 0.025 0.000 1.230 114 K HN 0.546 nan 8.250 nan 0.000 0.485 115 S N 1.361 117.064 115.700 0.005 0.000 2.457 115 S HA 0.123 4.593 4.470 0.000 0.000 0.294 115 S C 0.368 174.959 174.600 -0.015 0.000 1.201 115 S CA -0.154 58.042 58.200 -0.007 0.000 1.112 115 S CB 0.768 63.963 63.200 -0.008 0.000 1.018 115 S HN 0.290 nan 8.310 nan 0.000 0.511 116 E N 2.861 123.044 120.200 -0.029 0.000 2.234 116 E HA 0.295 4.645 4.350 0.000 0.000 0.266 116 E C -0.948 175.607 176.600 -0.075 0.000 0.877 116 E CA -0.994 55.382 56.400 -0.039 0.000 0.758 116 E CB 0.622 30.302 29.700 -0.032 0.000 1.170 116 E HN 0.161 nan 8.360 nan 0.000 0.415 117 K N 3.107 123.463 120.400 -0.074 0.000 2.174 117 K HA 0.241 4.561 4.320 0.000 0.000 0.275 117 K C 0.202 176.715 176.600 -0.144 0.000 1.015 117 K CA -0.654 55.567 56.287 -0.109 0.000 0.933 117 K CB 0.996 33.454 32.500 -0.070 0.000 1.025 117 K HN 0.417 nan 8.250 nan 0.000 0.463 118 K N 0.000 120.243 120.400 -0.261 0.000 2.780 118 K HA 0.000 4.320 4.320 0.000 0.000 0.191 118 K CA 0.000 56.115 56.287 -0.287 0.000 0.838 118 K CB 0.000 32.120 32.500 -0.634 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543