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 3jsg_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFALEH 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.350 177.300 0.083 0.000 1.155 1 P CA 0.000 63.115 63.100 0.026 0.000 0.800 1 P CB 0.000 31.686 31.700 -0.024 0.000 0.726 2 M N 0.518 120.207 119.600 0.148 0.000 2.386 2 M HA 0.787 5.268 4.480 0.001 0.000 0.293 2 M C -1.764 174.709 176.300 0.288 0.000 1.120 2 M CA -0.695 54.711 55.300 0.177 0.000 0.909 2 M CB 2.897 35.567 32.600 0.116 0.000 1.661 2 M HN 0.245 nan 8.290 nan 0.000 0.452 3 F N 3.836 123.832 119.950 0.078 0.000 2.518 3 F HA 0.786 5.314 4.527 0.002 0.000 0.323 3 F C -2.042 173.804 175.800 0.077 0.000 1.129 3 F CA -1.180 56.857 58.000 0.061 0.000 0.920 3 F CB 1.366 40.362 39.000 -0.007 0.000 1.160 3 F HN 0.595 nan 8.300 nan 0.000 0.440 4 I N 6.390 126.612 120.570 -0.580 0.000 2.465 4 I HA 0.499 4.670 4.170 0.001 0.000 0.291 4 I C -0.986 174.642 176.117 -0.816 0.000 1.014 4 I CA -0.843 60.147 61.300 -0.517 0.000 1.093 4 I CB 1.933 39.801 38.000 -0.220 0.000 1.267 4 I HN 0.304 nan 8.210 nan 0.000 0.431 5 V N 6.061 125.617 119.914 -0.597 0.000 2.378 5 V HA 0.466 4.586 4.120 0.001 0.000 0.288 5 V C -0.422 175.549 176.094 -0.205 0.000 1.016 5 V CA -0.734 61.354 62.300 -0.353 0.000 0.840 5 V CB 1.440 33.189 31.823 -0.124 0.000 0.994 5 V HN 0.663 nan 8.190 nan 0.000 0.431 6 N N 2.680 121.295 118.700 -0.142 0.000 2.400 6 N HA 0.579 5.320 4.740 0.001 0.000 0.288 6 N C -0.522 174.971 175.510 -0.029 0.000 1.024 6 N CA -0.188 52.807 53.050 -0.091 0.000 0.894 6 N CB 2.437 40.878 38.487 -0.076 0.000 1.173 6 N HN 0.666 nan 8.380 nan 0.000 0.487 7 T N -0.012 114.531 114.554 -0.018 0.000 2.894 7 T HA 0.190 4.541 4.350 0.001 0.000 0.309 7 T C 0.263 174.960 174.700 -0.004 0.000 1.208 7 T CA -0.706 61.392 62.100 -0.002 0.000 1.016 7 T CB 0.778 69.644 68.868 -0.002 0.000 1.192 7 T HN 0.566 nan 8.240 nan 0.000 0.491 8 N N 2.010 120.710 118.700 -0.001 0.000 2.398 8 N HA 0.060 4.800 4.740 0.001 0.000 0.188 8 N C 0.430 175.932 175.510 -0.013 0.000 1.122 8 N CA -0.002 53.047 53.050 -0.002 0.000 0.866 8 N CB -0.349 38.141 38.487 0.006 0.000 0.970 8 N HN 0.321 nan 8.380 nan 0.000 0.462 9 V N 2.345 122.244 119.914 -0.023 0.000 2.673 9 V HA 0.111 4.231 4.120 0.001 0.000 0.303 9 V C -1.937 174.137 176.094 -0.033 0.000 1.046 9 V CA -0.924 61.354 62.300 -0.037 0.000 1.126 9 V CB 0.453 32.240 31.823 -0.060 0.000 0.934 9 V HN 0.146 nan 8.190 nan 0.000 0.487 10 P HA 0.164 nan 4.420 nan 0.000 0.272 10 P C 0.665 177.948 177.300 -0.028 0.000 1.223 10 P CA -0.323 62.762 63.100 -0.024 0.000 0.784 10 P CB 0.543 32.230 31.700 -0.021 0.000 0.923 11 R N 2.697 123.188 120.500 -0.015 0.000 2.105 11 R HA -0.202 4.138 4.340 0.001 0.000 0.239 11 R C 1.768 178.058 176.300 -0.017 0.000 1.135 11 R CA 1.990 58.085 56.100 -0.009 0.000 0.967 11 R CB -0.862 29.442 30.300 0.006 0.000 0.861 11 R HN 0.542 nan 8.270 nan 0.000 0.442 12 A N -0.300 122.509 122.820 -0.017 0.000 2.070 12 A HA -0.071 4.249 4.320 0.001 0.000 0.220 12 A C 1.933 179.497 177.584 -0.033 0.000 1.159 12 A CA 1.632 53.658 52.037 -0.018 0.000 0.656 12 A CB -0.139 18.852 19.000 -0.014 0.000 0.800 12 A HN 0.387 nan 8.150 nan 0.000 0.453 13 S N -0.726 114.945 115.700 -0.050 0.000 2.558 13 S HA 0.134 4.604 4.470 0.001 0.000 0.217 13 S C 0.458 174.985 174.600 -0.121 0.000 0.975 13 S CA -0.105 58.051 58.200 -0.074 0.000 0.912 13 S CB 0.001 63.157 63.200 -0.074 0.000 0.776 13 S HN 0.235 nan 8.310 nan 0.000 0.526 14 V N 5.518 125.360 119.914 -0.120 0.000 2.439 14 V HA 0.188 4.309 4.120 0.001 0.000 0.271 14 V C -1.869 174.162 176.094 -0.105 0.000 1.040 14 V CA -1.702 60.487 62.300 -0.186 0.000 1.002 14 V CB 0.099 31.861 31.823 -0.102 0.000 1.000 14 V HN 0.230 nan 8.190 nan 0.000 0.477 15 P HA 0.217 nan 4.420 nan 0.000 0.277 15 P C -0.575 176.758 177.300 0.055 0.000 1.240 15 P CA -0.615 62.469 63.100 -0.026 0.000 0.798 15 P CB 0.712 32.395 31.700 -0.028 0.000 0.979 16 D N 0.808 121.239 120.400 0.052 0.000 2.533 16 D HA 0.240 4.881 4.640 0.001 0.000 0.236 16 D C 1.610 177.968 176.300 0.098 0.000 1.137 16 D CA 1.909 55.951 54.000 0.070 0.000 0.867 16 D CB -0.088 40.740 40.800 0.047 0.000 1.170 16 D HN 0.723 nan 8.370 nan 0.000 0.474 17 G N 1.849 110.719 108.800 0.116 0.000 2.195 17 G HA2 -0.341 3.620 3.960 0.001 0.000 0.224 17 G HA3 -0.341 3.620 3.960 0.001 0.000 0.224 17 G C 0.870 175.870 174.900 0.167 0.000 0.990 17 G CA 0.124 45.293 45.100 0.115 0.000 0.639 17 G HN 0.459 nan 8.290 nan 0.000 0.514 18 F N 1.150 121.122 119.950 0.037 0.000 2.075 18 F HA 0.190 4.717 4.527 0.000 0.000 0.297 18 F C 2.432 178.268 175.800 0.061 0.000 1.113 18 F CA 2.094 60.122 58.000 0.047 0.000 1.218 18 F CB -0.402 38.628 39.000 0.049 0.000 0.984 18 F HN 0.136 nan 8.300 nan 0.000 0.472 19 L N -0.300 120.946 121.223 0.040 0.000 2.083 19 L HA -0.198 4.143 4.340 0.001 0.000 0.209 19 L C 2.535 179.369 176.870 -0.060 0.000 1.083 19 L CA 1.798 56.603 54.840 -0.057 0.000 0.752 19 L CB -1.263 40.821 42.059 0.043 0.000 0.899 19 L HN 0.044 nan 8.230 nan 0.000 0.433 20 S N -1.240 114.453 115.700 -0.011 0.000 2.387 20 S HA -0.178 4.293 4.470 0.001 0.000 0.226 20 S C 1.932 176.514 174.600 -0.030 0.000 1.026 20 S CA 1.000 59.196 58.200 -0.008 0.000 0.972 20 S CB -0.129 63.082 63.200 0.018 0.000 0.814 20 S HN 0.485 nan 8.310 nan 0.000 0.477 21 E N 1.210 121.387 120.200 -0.038 0.000 2.077 21 E HA -0.104 4.247 4.350 0.001 0.000 0.193 21 E C 1.939 178.472 176.600 -0.112 0.000 0.989 21 E CA 0.814 57.186 56.400 -0.047 0.000 0.800 21 E CB -0.148 29.553 29.700 0.002 0.000 0.746 21 E HN 0.402 nan 8.360 nan 0.000 0.452 22 L N 0.390 121.483 121.223 -0.217 0.000 2.012 22 L HA -0.203 4.138 4.340 0.001 0.000 0.210 22 L C 2.672 179.463 176.870 -0.132 0.000 1.073 22 L CA 1.664 56.366 54.840 -0.230 0.000 0.748 22 L CB -0.650 41.237 42.059 -0.287 0.000 0.891 22 L HN 0.234 nan 8.230 nan 0.000 0.431 23 T N -1.143 113.361 114.554 -0.082 0.000 2.684 23 T HA -0.269 4.081 4.350 0.001 0.000 0.267 23 T C 1.853 176.529 174.700 -0.041 0.000 1.036 23 T CA 1.507 63.583 62.100 -0.040 0.000 1.148 23 T CB -0.210 68.650 68.868 -0.015 0.000 0.863 23 T HN 0.346 nan 8.240 nan 0.000 0.436 24 Q N 0.396 120.173 119.800 -0.039 0.000 2.046 24 Q HA -0.146 4.195 4.340 0.001 0.000 0.200 24 Q C 2.241 178.219 176.000 -0.036 0.000 0.975 24 Q CA 1.264 57.051 55.803 -0.027 0.000 0.836 24 Q CB -0.139 28.589 28.738 -0.017 0.000 0.896 24 Q HN 0.419 nan 8.270 nan 0.000 0.428 25 Q N 0.296 120.063 119.800 -0.054 0.000 2.167 25 Q HA -0.022 4.318 4.340 0.001 0.000 0.202 25 Q C 2.294 178.250 176.000 -0.072 0.000 0.970 25 Q CA 0.732 56.501 55.803 -0.056 0.000 0.855 25 Q CB -0.138 28.560 28.738 -0.067 0.000 0.911 25 Q HN 0.418 nan 8.270 nan 0.000 0.438 26 L N -0.082 121.075 121.223 -0.109 0.000 2.156 26 L HA -0.089 4.251 4.340 0.001 0.000 0.208 26 L C 2.371 179.194 176.870 -0.079 0.000 1.095 26 L CA 0.827 55.585 54.840 -0.135 0.000 0.770 26 L CB -0.518 41.438 42.059 -0.173 0.000 0.914 26 L HN 0.096 nan 8.230 nan 0.000 0.439 27 A N -0.266 122.525 122.820 -0.048 0.000 1.877 27 A HA -0.293 4.027 4.320 0.001 0.000 0.216 27 A C 2.199 179.773 177.584 -0.016 0.000 1.186 27 A CA 1.943 53.965 52.037 -0.024 0.000 0.620 27 A CB -0.525 18.471 19.000 -0.007 0.000 0.822 27 A HN 0.385 nan 8.150 nan 0.000 0.443 28 Q N -0.135 119.658 119.800 -0.013 0.000 2.084 28 Q HA -0.029 4.311 4.340 0.001 0.000 0.202 28 Q C 2.021 178.030 176.000 0.015 0.000 0.978 28 Q CA 2.279 58.081 55.803 -0.002 0.000 0.844 28 Q CB -0.605 28.131 28.738 -0.004 0.000 0.898 28 Q HN 0.548 nan 8.270 nan 0.000 0.426 29 A N -0.629 122.208 122.820 0.029 0.000 1.930 29 A HA -0.112 4.208 4.320 0.001 0.000 0.217 29 A C 2.179 179.866 177.584 0.173 0.000 1.175 29 A CA 1.941 54.044 52.037 0.111 0.000 0.627 29 A CB -0.890 18.207 19.000 0.162 0.000 0.815 29 A HN 0.598 nan 8.150 nan 0.000 0.443 30 T N -4.576 110.029 114.554 0.085 0.000 3.065 30 T HA 0.385 4.736 4.350 0.001 0.000 0.252 30 T C 1.388 176.098 174.700 0.017 0.000 1.099 30 T CA 1.081 63.227 62.100 0.077 0.000 1.063 30 T CB -0.014 68.837 68.868 -0.028 0.000 0.948 30 T HN 1.676 nan 8.240 nan 0.000 0.506 31 G N 1.680 110.482 108.800 0.002 0.000 2.160 31 G HA2 -0.246 3.715 3.960 0.001 0.000 0.251 31 G HA3 -0.246 3.715 3.960 0.001 0.000 0.251 31 G C -0.166 174.706 174.900 -0.046 0.000 1.008 31 G CA 0.258 45.346 45.100 -0.019 0.000 0.724 31 G HN 0.673 nan 8.290 nan 0.000 0.514 32 K N 0.769 121.135 120.400 -0.057 0.000 2.203 32 K HA 0.510 4.831 4.320 0.001 0.000 0.251 32 K C -2.451 174.137 176.600 -0.020 0.000 0.944 32 K CA -2.116 54.115 56.287 -0.094 0.000 0.829 32 K CB 2.381 34.781 32.500 -0.168 0.000 1.125 32 K HN 0.006 nan 8.250 nan 0.000 0.430 33 P HA 0.003 nan 4.420 nan 0.000 0.266 33 P C -2.106 175.273 177.300 0.131 0.000 1.195 33 P CA -1.062 62.104 63.100 0.111 0.000 0.768 33 P CB 0.177 31.990 31.700 0.190 0.000 0.838 34 P HA -0.147 nan 4.420 nan 0.000 0.222 34 P C 1.208 178.533 177.300 0.042 0.000 1.147 34 P CA 1.377 64.504 63.100 0.045 0.000 0.790 34 P CB 0.088 31.801 31.700 0.021 0.000 0.780 35 Q N -1.271 118.543 119.800 0.023 0.000 2.297 35 Q HA -0.150 4.191 4.340 0.001 0.000 0.208 35 Q C 1.606 177.525 176.000 -0.136 0.000 0.981 35 Q CA 1.405 57.162 55.803 -0.076 0.000 0.876 35 Q CB -0.852 27.787 28.738 -0.165 0.000 0.921 35 Q HN 0.419 nan 8.270 nan 0.000 0.446 36 Y N -0.675 119.584 120.300 -0.069 0.000 2.517 36 Y HA 0.083 4.633 4.550 0.000 0.000 0.281 36 Y C 0.375 176.231 175.900 -0.073 0.000 1.125 36 Y CA -0.272 57.759 58.100 -0.116 0.000 1.283 36 Y CB 0.662 39.015 38.460 -0.178 0.000 1.042 36 Y HN 0.005 nan 8.280 nan 0.000 0.547 37 I N 1.160 121.789 120.570 0.098 0.000 2.371 37 I HA 0.295 4.465 4.170 0.001 0.000 0.290 37 I C 0.299 176.453 176.117 0.062 0.000 1.028 37 I CA -0.506 60.833 61.300 0.065 0.000 1.345 37 I CB 0.351 38.373 38.000 0.036 0.000 1.407 37 I HN -0.068 nan 8.210 nan 0.000 0.501 38 A N 7.093 129.959 122.820 0.077 0.000 2.330 38 A HA 0.781 5.102 4.320 0.001 0.000 0.327 38 A C -0.593 177.057 177.584 0.109 0.000 1.155 38 A CA -0.467 51.619 52.037 0.080 0.000 0.803 38 A CB 1.455 20.502 19.000 0.078 0.000 1.208 38 A HN 0.454 nan 8.150 nan 0.000 0.477 39 V N 2.291 122.267 119.914 0.104 0.000 2.876 39 V HA 0.511 4.632 4.120 0.001 0.000 0.312 39 V C -0.583 175.604 176.094 0.156 0.000 1.085 39 V CA -0.472 61.912 62.300 0.140 0.000 0.945 39 V CB 1.983 33.872 31.823 0.110 0.000 1.017 39 V HN 1.016 nan 8.190 nan 0.000 0.428 40 H N 2.291 121.361 119.070 0.000 0.000 3.018 40 H HA 0.710 5.266 4.556 -0.000 0.000 0.334 40 H C -2.055 173.254 175.328 -0.032 0.000 0.983 40 H CA -0.490 55.550 56.048 -0.014 0.000 1.363 40 H CB 2.058 31.803 29.762 -0.029 0.000 1.668 40 H HN 0.467 nan 8.280 nan 0.000 0.513 41 V N 6.187 126.192 119.914 0.152 0.000 2.448 41 V HA 0.269 4.389 4.120 0.001 0.000 0.295 41 V C -0.437 175.669 176.094 0.019 0.000 1.025 41 V CA -0.718 61.617 62.300 0.060 0.000 0.859 41 V CB 1.682 33.637 31.823 0.220 0.000 0.988 41 V HN 0.533 nan 8.190 nan 0.000 0.431 42 V N 7.362 127.226 119.914 -0.082 0.000 2.340 42 V HA 0.394 4.514 4.120 0.001 0.000 0.277 42 V C -2.173 173.906 176.094 -0.026 0.000 1.017 42 V CA -1.324 60.937 62.300 -0.065 0.000 0.820 42 V CB 1.486 33.212 31.823 -0.162 0.000 1.028 42 V HN 0.709 nan 8.190 nan 0.000 0.436 43 P HA 0.382 nan 4.420 nan 0.000 0.284 43 P C -0.242 177.057 177.300 -0.002 0.000 1.292 43 P CA -0.061 63.038 63.100 -0.001 0.000 0.800 43 P CB 0.794 32.495 31.700 0.002 0.000 1.188 44 D N -2.943 117.454 120.400 -0.005 0.000 2.945 44 D HA -0.111 4.530 4.640 0.001 0.000 0.225 44 D C -0.123 176.177 176.300 0.001 0.000 1.158 44 D CA 1.028 55.027 54.000 -0.002 0.000 0.805 44 D CB -0.875 39.926 40.800 0.002 0.000 1.098 44 D HN 0.383 nan 8.370 nan 0.000 0.426 45 Q N 0.047 119.847 119.800 -0.000 0.000 2.299 45 Q HA 0.362 4.702 4.340 0.001 0.000 0.246 45 Q C 0.371 176.375 176.000 0.007 0.000 0.935 45 Q CA -0.605 55.200 55.803 0.003 0.000 0.887 45 Q CB 1.179 29.916 28.738 -0.000 0.000 1.223 45 Q HN 0.240 nan 8.270 nan 0.000 0.439 46 L N 4.880 126.109 121.223 0.009 0.000 2.385 46 L HA 0.284 4.624 4.340 0.001 0.000 0.285 46 L C -0.562 176.319 176.870 0.018 0.000 1.125 46 L CA 0.571 55.418 54.840 0.012 0.000 0.890 46 L CB -0.520 41.545 42.059 0.010 0.000 1.251 46 L HN 0.620 nan 8.230 nan 0.000 0.445 47 M N 3.688 123.302 119.600 0.024 0.000 2.578 47 M HA 0.949 5.429 4.480 0.001 0.000 0.276 47 M C -1.368 174.961 176.300 0.049 0.000 1.245 47 M CA -0.741 54.581 55.300 0.037 0.000 0.871 47 M CB 1.996 34.624 32.600 0.046 0.000 1.722 47 M HN 0.344 nan 8.290 nan 0.000 0.473 48 A N 1.264 124.120 122.820 0.059 0.000 2.498 48 A HA 0.919 5.239 4.320 0.001 0.000 0.298 48 A C -2.212 175.443 177.584 0.117 0.000 1.075 48 A CA -0.541 51.542 52.037 0.076 0.000 0.714 48 A CB 1.825 20.850 19.000 0.043 0.000 1.299 48 A HN 0.832 nan 8.150 nan 0.000 0.407 49 F N 1.233 121.171 119.950 -0.020 0.000 2.536 49 F HA 0.548 5.076 4.527 0.001 0.000 0.322 49 F C 1.010 176.791 175.800 -0.031 0.000 1.144 49 F CA 0.398 58.375 58.000 -0.038 0.000 0.924 49 F CB 1.906 40.852 39.000 -0.091 0.000 1.181 49 F HN 1.464 nan 8.300 nan 0.000 0.438 50 G N 3.167 111.962 108.800 -0.008 0.000 2.179 50 G HA2 -0.008 3.952 3.960 0.001 0.000 0.257 50 G HA3 -0.008 3.952 3.960 0.001 0.000 0.257 50 G C 1.157 176.086 174.900 0.049 0.000 1.010 50 G CA 0.753 45.887 45.100 0.057 0.000 0.736 50 G HN 2.213 nan 8.290 nan 0.000 0.513 51 G N -1.837 106.982 108.800 0.032 0.000 2.179 51 G HA2 -0.001 3.960 3.960 0.001 0.000 0.260 51 G HA3 -0.001 3.960 3.960 0.001 0.000 0.260 51 G C 0.608 175.533 174.900 0.040 0.000 0.977 51 G CA 1.440 46.557 45.100 0.028 0.000 0.641 51 G HN 2.214 nan 8.290 nan 0.000 0.533 52 S N 0.053 115.791 115.700 0.064 0.000 2.541 52 S HA 0.625 5.095 4.470 0.001 0.000 0.283 52 S C 1.363 175.996 174.600 0.056 0.000 1.196 52 S CA 0.742 58.974 58.200 0.054 0.000 1.062 52 S CB 1.395 64.627 63.200 0.054 0.000 1.009 52 S HN 1.312 nan 8.310 nan 0.000 0.502 53 S N 2.660 118.381 115.700 0.034 0.000 2.597 53 S HA 0.262 4.732 4.470 0.001 0.000 0.224 53 S C 0.214 174.824 174.600 0.016 0.000 0.955 53 S CA -0.514 57.703 58.200 0.029 0.000 0.933 53 S CB -0.374 62.837 63.200 0.019 0.000 0.788 53 S HN 0.803 nan 8.310 nan 0.000 0.488 54 E N 2.495 122.701 120.200 0.011 0.000 2.425 54 E HA 0.158 4.508 4.350 0.001 0.000 0.258 54 E C -2.518 174.071 176.600 -0.019 0.000 1.151 54 E CA -1.776 54.619 56.400 -0.009 0.000 0.958 54 E CB -0.071 29.618 29.700 -0.019 0.000 0.968 54 E HN 0.211 nan 8.360 nan 0.000 0.451 55 P HA -0.089 nan 4.420 nan 0.000 0.262 55 P C -0.790 176.468 177.300 -0.071 0.000 1.182 55 P CA 0.250 63.323 63.100 -0.044 0.000 0.761 55 P CB 0.211 31.880 31.700 -0.051 0.000 0.795 56 C N 1.158 120.427 119.300 -0.052 0.000 3.332 56 C HA 0.953 5.413 4.460 0.001 0.000 0.329 56 C C -1.146 173.832 174.990 -0.020 0.000 1.434 56 C CA -1.038 57.932 59.018 -0.081 0.000 1.314 56 C CB 1.216 28.945 27.740 -0.018 0.000 1.664 56 C HN 0.656 nan 8.230 nan 0.000 0.457 57 A N 0.687 123.504 122.820 -0.005 0.000 2.520 57 A HA 0.835 5.155 4.320 0.001 0.000 0.298 57 A C -1.585 176.059 177.584 0.099 0.000 1.051 57 A CA -0.470 51.591 52.037 0.041 0.000 0.690 57 A CB 1.052 20.077 19.000 0.041 0.000 1.281 57 A HN 1.090 nan 8.150 nan 0.000 0.402 58 L N 1.427 122.703 121.223 0.089 0.000 2.325 58 L HA 0.572 4.912 4.340 0.001 0.000 0.281 58 L C -0.798 176.086 176.870 0.024 0.000 1.004 58 L CA -0.513 54.397 54.840 0.116 0.000 0.823 58 L CB 1.548 43.677 42.059 0.118 0.000 1.236 58 L HN 0.783 nan 8.230 nan 0.000 0.415 59 C N 0.864 120.178 119.300 0.023 0.000 2.848 59 C HA 0.809 5.269 4.460 0.001 0.000 0.317 59 C C 0.083 175.033 174.990 -0.067 0.000 1.260 59 C CA -0.686 58.276 59.018 -0.094 0.000 1.656 59 C CB 2.106 29.837 27.740 -0.015 0.000 2.174 59 C HN 0.790 nan 8.230 nan 0.000 0.479 60 S N 0.794 116.429 115.700 -0.108 0.000 2.547 60 S HA 0.738 5.209 4.470 0.001 0.000 0.281 60 S C -1.338 173.330 174.600 0.114 0.000 1.118 60 S CA -0.401 57.813 58.200 0.023 0.000 0.947 60 S CB 1.580 64.883 63.200 0.173 0.000 1.053 60 S HN 0.609 nan 8.310 nan 0.000 0.482 61 L N 3.451 124.722 121.223 0.080 0.000 2.349 61 L HA 0.618 4.958 4.340 0.001 0.000 0.278 61 L C -1.535 175.422 176.870 0.145 0.000 0.996 61 L CA -0.166 54.807 54.840 0.222 0.000 0.825 61 L CB 0.978 43.159 42.059 0.204 0.000 1.243 61 L HN 0.727 nan 8.230 nan 0.000 0.412 62 H N 2.511 121.716 119.070 0.224 0.000 2.466 62 H HA 0.804 5.360 4.556 0.000 0.000 0.338 62 H C -0.749 174.648 175.328 0.116 0.000 1.091 62 H CA -0.316 55.853 56.048 0.202 0.000 1.207 62 H CB 1.890 31.727 29.762 0.124 0.000 1.466 62 H HN 0.590 nan 8.280 nan 0.000 0.493 63 S N 2.256 118.079 115.700 0.206 0.000 2.541 63 S HA 0.421 4.892 4.470 0.001 0.000 0.271 63 S C -0.965 173.676 174.600 0.070 0.000 1.133 63 S CA -0.795 57.458 58.200 0.090 0.000 0.876 63 S CB 0.738 63.969 63.200 0.051 0.000 1.105 63 S HN 0.561 nan 8.310 nan 0.000 0.470 64 I N 4.470 125.033 120.570 -0.012 0.000 2.311 64 I HA 0.467 4.638 4.170 0.001 0.000 0.297 64 I C 1.117 177.215 176.117 -0.033 0.000 1.131 64 I CA 0.574 61.859 61.300 -0.025 0.000 1.289 64 I CB -0.336 37.600 38.000 -0.107 0.000 1.446 64 I HN 1.011 nan 8.210 nan 0.000 0.524 65 G N 5.665 114.471 108.800 0.010 0.000 2.782 65 G HA2 -0.233 3.727 3.960 0.001 0.000 0.228 65 G HA3 -0.233 3.727 3.960 0.001 0.000 0.228 65 G C 0.283 175.199 174.900 0.026 0.000 1.372 65 G CA -0.592 44.512 45.100 0.007 0.000 0.862 65 G HN 0.617 nan 8.290 nan 0.000 0.547 66 K N -2.165 118.249 120.400 0.023 0.000 3.160 66 K HA -0.171 4.149 4.320 0.001 0.000 0.280 66 K C 0.369 177.045 176.600 0.127 0.000 1.154 66 K CA 1.684 58.008 56.287 0.062 0.000 0.822 66 K CB -1.622 30.933 32.500 0.091 0.000 1.239 66 K HN 0.887 nan 8.250 nan 0.000 0.489 67 I N 0.330 120.941 120.570 0.068 0.000 2.436 67 I HA 0.667 4.837 4.170 0.001 0.000 0.289 67 I C 0.898 176.995 176.117 -0.033 0.000 1.010 67 I CA -0.064 61.269 61.300 0.056 0.000 1.098 67 I CB 1.759 39.813 38.000 0.090 0.000 1.266 67 I HN 0.288 nan 8.210 nan 0.000 0.434 68 G N 3.120 111.853 108.800 -0.112 0.000 2.322 68 G HA2 0.387 4.348 3.960 0.001 0.000 0.295 68 G HA3 0.387 4.348 3.960 0.001 0.000 0.295 68 G C 0.369 175.168 174.900 -0.169 0.000 1.369 68 G CA -0.122 44.909 45.100 -0.115 0.000 0.821 68 G HN 0.717 nan 8.290 nan 0.000 0.536 69 G N 0.251 108.975 108.800 -0.126 0.000 2.679 69 G HA2 0.116 4.076 3.960 0.001 0.000 0.217 69 G HA3 0.116 4.076 3.960 0.001 0.000 0.217 69 G C 2.104 176.905 174.900 -0.164 0.000 1.267 69 G CA 3.115 48.141 45.100 -0.124 0.000 0.799 69 G HN 1.774 nan 8.290 nan 0.000 0.606 70 A N -0.175 122.552 122.820 -0.156 0.000 1.930 70 A HA -0.050 4.270 4.320 0.001 0.000 0.217 70 A C 2.388 179.812 177.584 -0.268 0.000 1.175 70 A CA 2.045 53.980 52.037 -0.171 0.000 0.627 70 A CB -0.454 18.465 19.000 -0.135 0.000 0.815 70 A HN 0.525 nan 8.150 nan 0.000 0.443 71 Q N -0.220 119.378 119.800 -0.336 0.000 2.084 71 Q HA -0.177 4.163 4.340 0.001 0.000 0.202 71 Q C 1.891 177.366 176.000 -0.876 0.000 0.978 71 Q CA 1.748 57.198 55.803 -0.588 0.000 0.844 71 Q CB -0.294 28.138 28.738 -0.510 0.000 0.898 71 Q HN 0.803 nan 8.270 nan 0.000 0.426 72 N N 0.103 118.425 118.700 -0.630 0.000 2.188 72 N HA -0.110 4.631 4.740 0.001 0.000 0.184 72 N C 1.711 176.968 175.510 -0.421 0.000 1.018 72 N CA 0.475 53.088 53.050 -0.729 0.000 0.858 72 N CB 0.003 38.033 38.487 -0.762 0.000 0.989 72 N HN 0.146 nan 8.380 nan 0.000 0.426 73 R N 0.389 120.726 120.500 -0.273 0.000 2.092 73 R HA -0.039 4.301 4.340 0.001 0.000 0.231 73 R C 2.405 178.639 176.300 -0.111 0.000 1.119 73 R CA 0.866 56.889 56.100 -0.127 0.000 0.970 73 R CB -0.289 29.951 30.300 -0.100 0.000 0.864 73 R HN 0.110 nan 8.270 nan 0.000 0.440 74 S N -0.083 115.489 115.700 -0.213 0.000 2.368 74 S HA -0.134 4.336 4.470 0.001 0.000 0.224 74 S C 1.709 176.278 174.600 -0.051 0.000 1.029 74 S CA 0.976 59.077 58.200 -0.165 0.000 0.988 74 S CB -0.164 62.884 63.200 -0.253 0.000 0.838 74 S HN 0.276 nan 8.310 nan 0.000 0.462 75 Y N 2.083 122.341 120.300 -0.070 0.000 2.207 75 Y HA -0.022 4.529 4.550 0.001 0.000 0.287 75 Y C 3.041 178.985 175.900 0.073 0.000 1.156 75 Y CA 0.863 58.958 58.100 -0.009 0.000 1.182 75 Y CB -1.234 37.241 38.460 0.026 0.000 0.979 75 Y HN 0.242 nan 8.280 nan 0.000 0.521 76 S N -0.366 115.492 115.700 0.264 0.000 2.383 76 S HA -0.182 4.289 4.470 0.001 0.000 0.227 76 S C 2.069 176.747 174.600 0.130 0.000 1.026 76 S CA 1.331 59.675 58.200 0.239 0.000 0.981 76 S CB -0.187 63.148 63.200 0.226 0.000 0.818 76 S HN 0.429 nan 8.310 nan 0.000 0.472 77 K N 0.820 121.268 120.400 0.081 0.000 2.057 77 K HA -0.083 4.238 4.320 0.001 0.000 0.207 77 K C 2.158 178.787 176.600 0.047 0.000 1.049 77 K CA 1.050 57.366 56.287 0.048 0.000 0.931 77 K CB -0.261 32.251 32.500 0.020 0.000 0.714 77 K HN 0.229 nan 8.250 nan 0.000 0.440 78 L N 1.393 122.649 121.223 0.054 0.000 1.994 78 L HA -0.143 4.197 4.340 0.001 0.000 0.208 78 L C 1.957 178.840 176.870 0.022 0.000 1.071 78 L CA 1.648 56.509 54.840 0.035 0.000 0.745 78 L CB -0.394 41.691 42.059 0.043 0.000 0.892 78 L HN 0.215 nan 8.230 nan 0.000 0.431 79 L N -1.612 119.625 121.223 0.022 0.000 2.072 79 L HA -0.203 4.137 4.340 0.001 0.000 0.205 79 L C 2.596 179.512 176.870 0.077 0.000 1.079 79 L CA 1.055 55.892 54.840 -0.005 0.000 0.752 79 L CB -0.700 41.322 42.059 -0.061 0.000 0.906 79 L HN 0.376 nan 8.230 nan 0.000 0.436 80 C N 0.146 119.497 119.300 0.085 0.000 2.425 80 C HA -0.100 4.360 4.460 0.001 0.000 0.277 80 C C 2.911 177.935 174.990 0.057 0.000 1.280 80 C CA 0.892 59.953 59.018 0.073 0.000 1.744 80 C CB -1.518 26.257 27.740 0.057 0.000 1.989 80 C HN 0.707 nan 8.230 nan 0.000 0.491 81 G N 0.354 109.184 108.800 0.050 0.000 2.418 81 G HA2 -0.176 3.785 3.960 0.001 0.000 0.217 81 G HA3 -0.176 3.785 3.960 0.001 0.000 0.217 81 G C 1.555 176.492 174.900 0.062 0.000 1.158 81 G CA 0.651 45.776 45.100 0.043 0.000 0.771 81 G HN 0.527 nan 8.290 nan 0.000 0.545 82 L N -0.148 121.125 121.223 0.083 0.000 2.056 82 L HA 0.040 4.380 4.340 0.001 0.000 0.207 82 L C 2.873 179.863 176.870 0.200 0.000 1.078 82 L CA 0.479 55.404 54.840 0.143 0.000 0.749 82 L CB -0.339 41.803 42.059 0.139 0.000 0.901 82 L HN 0.181 nan 8.230 nan 0.000 0.433 83 L N -0.599 120.733 121.223 0.181 0.000 2.141 83 L HA -0.150 4.191 4.340 0.001 0.000 0.209 83 L C 2.812 179.715 176.870 0.055 0.000 1.094 83 L CA 0.949 55.882 54.840 0.155 0.000 0.763 83 L CB -0.668 41.478 42.059 0.146 0.000 0.908 83 L HN 0.228 nan 8.230 nan 0.000 0.437 84 A N -0.206 122.639 122.820 0.041 0.000 1.872 84 A HA -0.216 4.104 4.320 0.001 0.000 0.214 84 A C 2.294 179.881 177.584 0.005 0.000 1.187 84 A CA 1.565 53.606 52.037 0.007 0.000 0.614 84 A CB -0.398 18.605 19.000 0.004 0.000 0.826 84 A HN 0.430 nan 8.150 nan 0.000 0.442 85 E N -0.875 119.341 120.200 0.026 0.000 2.072 85 E HA -0.180 4.170 4.350 0.001 0.000 0.190 85 E C 2.080 178.685 176.600 0.008 0.000 0.982 85 E CA 0.834 57.247 56.400 0.022 0.000 0.803 85 E CB 0.028 29.753 29.700 0.041 0.000 0.755 85 E HN 0.326 nan 8.360 nan 0.000 0.453 86 R N -0.268 120.239 120.500 0.012 0.000 2.128 86 R HA 0.145 4.485 4.340 0.001 0.000 0.211 86 R C 2.071 178.263 176.300 -0.180 0.000 1.067 86 R CA 0.530 56.592 56.100 -0.064 0.000 1.010 86 R CB -0.053 30.232 30.300 -0.025 0.000 0.922 86 R HN 0.271 nan 8.270 nan 0.000 0.457 87 L N 0.240 121.364 121.223 -0.164 0.000 2.766 87 L HA 0.317 4.657 4.340 0.001 0.000 0.242 87 L C 0.039 176.852 176.870 -0.095 0.000 1.136 87 L CA -0.201 54.535 54.840 -0.175 0.000 0.933 87 L CB 0.285 42.228 42.059 -0.193 0.000 1.241 87 L HN 0.034 nan 8.230 nan 0.000 0.522 88 R N 0.930 121.391 120.500 -0.065 0.000 3.525 88 R HA -0.141 4.200 4.340 0.001 0.000 0.276 88 R C -0.356 175.913 176.300 -0.052 0.000 1.116 88 R CA 0.600 56.670 56.100 -0.049 0.000 0.745 88 R CB -2.209 28.062 30.300 -0.049 0.000 1.185 88 R HN 0.340 nan 8.270 nan 0.000 0.454 89 I N 0.523 121.063 120.570 -0.050 0.000 2.331 89 I HA 0.098 4.268 4.170 0.001 0.000 0.292 89 I C 1.140 177.213 176.117 -0.073 0.000 0.998 89 I CA -0.297 60.964 61.300 -0.065 0.000 1.267 89 I CB 1.775 39.740 38.000 -0.058 0.000 1.386 89 I HN 0.013 nan 8.210 nan 0.000 0.476 90 S N 7.097 122.736 115.700 -0.102 0.000 2.537 90 S HA 0.145 4.616 4.470 0.001 0.000 0.286 90 S C -1.455 173.062 174.600 -0.138 0.000 1.299 90 S CA -0.999 57.135 58.200 -0.109 0.000 1.067 90 S CB 0.822 63.947 63.200 -0.125 0.000 0.864 90 S HN 0.374 nan 8.310 nan 0.000 0.494 91 P HA -0.107 nan 4.420 nan 0.000 0.218 91 P C 0.585 177.797 177.300 -0.147 0.000 1.148 91 P CA 1.046 64.095 63.100 -0.085 0.000 0.822 91 P CB -0.056 31.623 31.700 -0.035 0.000 0.784 92 D N -1.519 118.774 120.400 -0.178 0.000 2.336 92 D HA -0.070 4.570 4.640 0.001 0.000 0.229 92 D C 0.917 176.885 176.300 -0.554 0.000 1.061 92 D CA 0.329 54.191 54.000 -0.229 0.000 0.875 92 D CB -0.564 40.162 40.800 -0.124 0.000 0.904 92 D HN 0.162 nan 8.370 nan 0.000 0.525 93 R N -0.019 120.064 120.500 -0.695 0.000 2.662 93 R HA 0.325 4.665 4.340 0.001 0.000 0.396 93 R C -0.847 174.866 176.300 -0.977 0.000 1.096 93 R CA -0.262 55.044 56.100 -1.323 0.000 1.081 93 R CB 1.453 31.305 30.300 -0.746 0.000 1.382 93 R HN -0.001 nan 8.270 nan 0.000 0.580 94 V N 1.218 120.771 119.914 -0.602 0.000 2.540 94 V HA 0.390 4.510 4.120 0.001 0.000 0.302 94 V C -1.030 175.052 176.094 -0.020 0.000 1.035 94 V CA -0.871 61.312 62.300 -0.194 0.000 0.873 94 V CB 1.832 33.625 31.823 -0.051 0.000 0.992 94 V HN 0.074 nan 8.190 nan 0.000 0.428 95 Y N 4.252 124.674 120.300 0.204 0.000 2.393 95 Y HA 0.695 5.245 4.550 0.001 0.000 0.341 95 Y C 0.008 175.941 175.900 0.055 0.000 0.988 95 Y CA -1.552 56.643 58.100 0.160 0.000 1.078 95 Y CB 1.924 40.488 38.460 0.174 0.000 1.203 95 Y HN 0.437 nan 8.280 nan 0.000 0.453 96 I N 3.906 124.573 120.570 0.162 0.000 2.439 96 I HA 0.293 4.463 4.170 0.001 0.000 0.285 96 I C -0.744 175.173 176.117 -0.333 0.000 1.021 96 I CA -0.791 60.447 61.300 -0.103 0.000 1.091 96 I CB 1.204 39.084 38.000 -0.200 0.000 1.242 96 I HN 0.482 nan 8.210 nan 0.000 0.439 97 N N 5.652 124.166 118.700 -0.309 0.000 2.444 97 N HA 0.283 5.024 4.740 0.001 0.000 0.271 97 N C -1.173 173.939 175.510 -0.664 0.000 1.069 97 N CA -0.123 52.666 53.050 -0.434 0.000 0.965 97 N CB 0.905 39.211 38.487 -0.303 0.000 1.092 97 N HN 0.325 nan 8.380 nan 0.000 0.476 98 Y N 1.821 121.880 120.300 -0.400 0.000 2.330 98 Y HA 0.326 4.876 4.550 0.001 0.000 0.336 98 Y C -0.439 175.134 175.900 -0.544 0.000 1.036 98 Y CA -0.503 57.415 58.100 -0.303 0.000 1.125 98 Y CB 0.840 39.246 38.460 -0.090 0.000 1.194 98 Y HN 0.369 nan 8.280 nan 0.000 0.469 99 Y N 1.396 121.691 120.300 -0.007 0.000 2.326 99 Y HA 0.224 4.774 4.550 0.001 0.000 0.331 99 Y C -0.416 175.518 175.900 0.057 0.000 0.962 99 Y CA -1.442 56.638 58.100 -0.034 0.000 1.167 99 Y CB 1.337 39.668 38.460 -0.215 0.000 1.148 99 Y HN 0.499 nan 8.280 nan 0.000 0.463 100 D N 4.439 124.954 120.400 0.191 0.000 2.393 100 D HA 0.176 4.816 4.640 0.001 0.000 0.232 100 D C -0.534 175.862 176.300 0.160 0.000 1.192 100 D CA -0.127 53.961 54.000 0.147 0.000 0.882 100 D CB 0.490 41.346 40.800 0.093 0.000 1.038 100 D HN 0.303 nan 8.370 nan 0.000 0.499 101 M N 2.545 122.245 119.600 0.168 0.000 2.216 101 M HA 0.205 4.685 4.480 0.001 0.000 0.356 101 M C 0.395 176.762 176.300 0.113 0.000 1.205 101 M CA -0.651 54.744 55.300 0.160 0.000 1.122 101 M CB 0.493 33.200 32.600 0.178 0.000 1.571 101 M HN 0.262 nan 8.290 nan 0.000 0.464 102 N N 0.933 119.697 118.700 0.107 0.000 2.530 102 N HA 0.331 5.072 4.740 0.001 0.000 0.273 102 N C 0.880 176.459 175.510 0.115 0.000 1.173 102 N CA 0.171 53.278 53.050 0.094 0.000 0.967 102 N CB 1.142 39.680 38.487 0.085 0.000 1.109 102 N HN 0.715 nan 8.380 nan 0.000 0.453 103 A N 3.050 125.940 122.820 0.116 0.000 2.019 103 A HA -0.094 4.226 4.320 0.001 0.000 0.219 103 A C 1.948 179.650 177.584 0.197 0.000 1.164 103 A CA 1.779 53.923 52.037 0.178 0.000 0.644 103 A CB -1.024 18.073 19.000 0.161 0.000 0.805 103 A HN 0.776 nan 8.150 nan 0.000 0.449 104 A N -0.304 122.598 122.820 0.138 0.000 2.119 104 A HA -0.062 4.259 4.320 0.001 0.000 0.217 104 A C 1.423 179.066 177.584 0.099 0.000 1.153 104 A CA 1.225 53.330 52.037 0.112 0.000 0.692 104 A CB -0.550 18.505 19.000 0.092 0.000 0.799 104 A HN 0.702 nan 8.150 nan 0.000 0.458 105 N N -0.867 117.899 118.700 0.109 0.000 2.238 105 N HA 0.257 4.998 4.740 0.001 0.000 0.222 105 N C -1.101 174.473 175.510 0.107 0.000 1.133 105 N CA -0.164 52.940 53.050 0.091 0.000 0.854 105 N CB 1.210 39.747 38.487 0.083 0.000 1.041 105 N HN 0.138 nan 8.380 nan 0.000 0.510 106 V N 0.932 120.942 119.914 0.160 0.000 2.376 106 V HA 0.514 4.635 4.120 0.001 0.000 0.287 106 V C 0.535 176.720 176.094 0.152 0.000 1.015 106 V CA -1.003 61.419 62.300 0.205 0.000 0.834 106 V CB 1.287 33.326 31.823 0.360 0.000 1.001 106 V HN 0.112 nan 8.190 nan 0.000 0.428 107 G N 3.117 111.968 108.800 0.086 0.000 2.420 107 G HA2 0.556 4.517 3.960 0.001 0.000 0.284 107 G HA3 0.556 4.517 3.960 0.001 0.000 0.284 107 G C -1.506 173.445 174.900 0.085 0.000 1.177 107 G CA -0.370 44.742 45.100 0.021 0.000 0.841 107 G HN 0.844 nan 8.290 nan 0.000 0.527 108 W N 1.812 122.954 121.300 -0.264 0.000 3.818 108 W HA 0.388 5.048 4.660 0.000 0.000 0.283 108 W C -0.083 176.307 176.519 -0.215 0.000 1.265 108 W CA -0.827 56.382 57.345 -0.228 0.000 1.226 108 W CB 0.509 29.770 29.460 -0.331 0.000 1.281 108 W HN 0.818 nan 8.180 nan 0.000 0.539 109 N N 5.136 123.269 118.700 -0.946 0.000 2.725 109 N HA -0.306 4.434 4.740 0.001 0.000 0.251 109 N C 0.208 175.405 175.510 -0.521 0.000 1.031 109 N CA 1.379 53.817 53.050 -1.019 0.000 0.720 109 N CB -0.712 36.609 38.487 -1.943 0.000 0.930 109 N HN 0.760 nan 8.380 nan 0.000 0.543 110 N N -2.020 116.486 118.700 -0.324 0.000 2.965 110 N HA -0.174 4.566 4.740 0.001 0.000 0.232 110 N C -0.312 175.106 175.510 -0.153 0.000 0.913 110 N CA 1.479 54.408 53.050 -0.202 0.000 0.981 110 N CB -1.177 37.198 38.487 -0.187 0.000 1.077 110 N HN 0.589 nan 8.380 nan 0.000 0.589 111 S N -1.758 113.842 115.700 -0.166 0.000 3.341 111 S HA 0.746 5.216 4.470 0.001 0.000 0.326 111 S C -0.373 174.158 174.600 -0.116 0.000 1.178 111 S CA 0.461 58.594 58.200 -0.111 0.000 1.002 111 S CB 1.369 64.513 63.200 -0.093 0.000 1.385 111 S HN 0.381 nan 8.310 nan 0.000 0.710 112 T N -1.061 113.431 114.554 -0.104 0.000 2.693 112 T HA 0.641 4.991 4.350 0.001 0.000 0.278 112 T C -0.379 174.198 174.700 -0.204 0.000 0.994 112 T CA -0.385 61.632 62.100 -0.139 0.000 1.033 112 T CB 0.259 69.125 68.868 -0.004 0.000 1.342 112 T HN 0.310 nan 8.240 nan 0.000 0.538 113 F N 0.899 120.928 119.950 0.131 0.000 2.692 113 F HA 0.563 5.090 4.527 0.001 0.000 0.303 113 F C 1.438 177.281 175.800 0.071 0.000 1.114 113 F CA -0.619 57.443 58.000 0.104 0.000 1.361 113 F CB -0.179 38.858 39.000 0.062 0.000 1.063 113 F HN 0.721 nan 8.300 nan 0.000 0.550 114 A N 0.940 123.864 122.820 0.172 0.000 2.444 114 A HA 0.574 4.894 4.320 0.001 0.000 0.332 114 A C 0.458 178.090 177.584 0.080 0.000 1.430 114 A CA -0.234 51.878 52.037 0.125 0.000 0.975 114 A CB -0.334 18.736 19.000 0.116 0.000 1.147 114 A HN 0.447 nan 8.150 nan 0.000 0.524 115 L N 0.999 122.260 121.223 0.063 0.000 2.808 115 L HA 0.205 4.545 4.340 0.001 0.000 0.246 115 L C 1.236 178.085 176.870 -0.035 0.000 1.153 115 L CA 0.115 54.972 54.840 0.029 0.000 0.956 115 L CB 0.207 42.298 42.059 0.054 0.000 1.270 115 L HN 0.538 nan 8.230 nan 0.000 0.528 116 E N -0.996 119.143 120.200 -0.101 0.000 2.216 116 E HA 0.122 4.472 4.350 0.001 0.000 0.192 116 E C 0.354 176.629 176.600 -0.541 0.000 0.973 116 E CA 0.774 56.969 56.400 -0.340 0.000 0.851 116 E CB 0.351 29.772 29.700 -0.464 0.000 0.804 116 E HN 0.323 nan 8.360 nan 0.000 0.477 117 H N 0.000 119.089 119.070 0.031 0.000 2.539 117 H HA 0.000 4.556 4.556 0.000 0.000 0.296 117 H CA 0.000 56.063 56.048 0.024 0.000 1.023 117 H CB 0.000 29.776 29.762 0.024 0.000 1.292 117 H HN 0.000 nan 8.280 nan 0.000 0.496