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 3l5t_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 0.000 177.342 177.300 0.069 0.000 1.155 1 P CA 0.000 63.109 63.100 0.016 0.000 0.800 1 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 2 M N 1.438 121.118 119.600 0.134 0.000 2.263 2 M HA 0.547 5.033 4.480 0.009 0.000 0.295 2 M C -1.472 174.991 176.300 0.271 0.000 1.028 2 M CA -0.431 54.967 55.300 0.164 0.000 0.921 2 M CB 2.497 35.164 32.600 0.112 0.000 1.601 2 M HN 0.335 nan 8.290 nan 0.000 0.440 3 F N 5.143 125.128 119.950 0.059 0.000 2.467 3 F HA 0.702 5.232 4.527 0.005 0.000 0.336 3 F C -1.499 174.337 175.800 0.061 0.000 1.123 3 F CA -1.142 56.884 58.000 0.043 0.000 0.964 3 F CB 0.989 39.977 39.000 -0.020 0.000 1.136 3 F HN 0.382 nan 8.300 nan 0.000 0.447 4 I N 7.238 127.465 120.570 -0.572 0.000 2.465 4 I HA 0.431 4.606 4.170 0.009 0.000 0.291 4 I C -0.887 174.767 176.117 -0.772 0.000 1.014 4 I CA -1.003 59.995 61.300 -0.503 0.000 1.093 4 I CB 1.405 39.279 38.000 -0.211 0.000 1.267 4 I HN 0.243 nan 8.210 nan 0.000 0.431 5 V N 6.431 125.993 119.914 -0.587 0.000 2.444 5 V HA 0.438 4.564 4.120 0.009 0.000 0.294 5 V C -0.058 175.901 176.094 -0.224 0.000 1.022 5 V CA -0.757 61.324 62.300 -0.366 0.000 0.850 5 V CB 1.864 33.581 31.823 -0.176 0.000 0.992 5 V HN 0.655 nan 8.190 nan 0.000 0.426 6 N N 2.574 121.183 118.700 -0.152 0.000 2.392 6 N HA 0.585 5.331 4.740 0.009 0.000 0.283 6 N C -0.601 174.883 175.510 -0.042 0.000 1.003 6 N CA -0.194 52.795 53.050 -0.101 0.000 0.892 6 N CB 2.486 40.925 38.487 -0.081 0.000 1.193 6 N HN 0.683 nan 8.380 nan 0.000 0.487 7 T N 0.018 114.553 114.554 -0.031 0.000 2.868 7 T HA 0.199 4.555 4.350 0.009 0.000 0.306 7 T C 0.221 174.913 174.700 -0.014 0.000 1.224 7 T CA -0.687 61.404 62.100 -0.015 0.000 1.012 7 T CB 0.836 69.695 68.868 -0.014 0.000 1.221 7 T HN 0.571 nan 8.240 nan 0.000 0.499 8 N N 1.798 120.492 118.700 -0.011 0.000 2.336 8 N HA 0.072 4.817 4.740 0.009 0.000 0.189 8 N C 0.455 175.954 175.510 -0.018 0.000 1.113 8 N CA -0.027 53.017 53.050 -0.010 0.000 0.858 8 N CB -0.356 38.129 38.487 -0.003 0.000 0.970 8 N HN 0.317 nan 8.380 nan 0.000 0.471 9 V N 2.391 122.289 119.914 -0.027 0.000 2.673 9 V HA 0.090 4.216 4.120 0.009 0.000 0.303 9 V C -1.942 174.135 176.094 -0.029 0.000 1.046 9 V CA -0.879 61.400 62.300 -0.036 0.000 1.126 9 V CB 0.384 32.175 31.823 -0.054 0.000 0.934 9 V HN 0.142 nan 8.190 nan 0.000 0.487 10 P HA 0.126 nan 4.420 nan 0.000 0.269 10 P C 0.494 177.781 177.300 -0.021 0.000 1.209 10 P CA -0.333 62.755 63.100 -0.021 0.000 0.776 10 P CB 0.514 32.202 31.700 -0.020 0.000 0.876 11 R N 4.382 124.877 120.500 -0.009 0.000 2.119 11 R HA -0.214 4.131 4.340 0.009 0.000 0.246 11 R C 1.839 178.134 176.300 -0.008 0.000 1.146 11 R CA 2.456 58.554 56.100 -0.002 0.000 0.962 11 R CB -1.628 28.677 30.300 0.009 0.000 0.863 11 R HN 0.515 nan 8.270 nan 0.000 0.442 12 A N -0.930 121.882 122.820 -0.012 0.000 2.070 12 A HA -0.040 4.285 4.320 0.009 0.000 0.220 12 A C 1.975 179.542 177.584 -0.029 0.000 1.159 12 A CA 1.645 53.673 52.037 -0.014 0.000 0.656 12 A CB -0.332 18.661 19.000 -0.012 0.000 0.800 12 A HN 0.407 nan 8.150 nan 0.000 0.453 13 S N -0.716 114.958 115.700 -0.043 0.000 2.558 13 S HA 0.137 4.612 4.470 0.009 0.000 0.217 13 S C 0.416 174.950 174.600 -0.111 0.000 0.975 13 S CA -0.078 58.081 58.200 -0.068 0.000 0.912 13 S CB 0.034 63.192 63.200 -0.070 0.000 0.776 13 S HN 0.224 nan 8.310 nan 0.000 0.526 14 V N 5.499 125.357 119.914 -0.094 0.000 2.405 14 V HA 0.211 4.337 4.120 0.009 0.000 0.264 14 V C -2.043 174.006 176.094 -0.075 0.000 1.048 14 V CA -1.949 60.272 62.300 -0.132 0.000 0.966 14 V CB 0.220 32.023 31.823 -0.032 0.000 1.015 14 V HN 0.201 nan 8.190 nan 0.000 0.477 15 P HA 0.149 nan 4.420 nan 0.000 0.271 15 P C -0.415 176.927 177.300 0.070 0.000 1.216 15 P CA -0.395 62.693 63.100 -0.020 0.000 0.776 15 P CB 0.663 32.341 31.700 -0.035 0.000 0.881 16 D N 1.499 121.936 120.400 0.061 0.000 2.472 16 D HA 0.182 4.827 4.640 0.009 0.000 0.237 16 D C 1.611 177.973 176.300 0.103 0.000 1.141 16 D CA 1.493 55.540 54.000 0.079 0.000 0.875 16 D CB 0.139 40.969 40.800 0.051 0.000 1.192 16 D HN 0.730 nan 8.370 nan 0.000 0.450 17 G N 1.494 110.363 108.800 0.114 0.000 2.175 17 G HA2 -0.358 3.607 3.960 0.009 0.000 0.244 17 G HA3 -0.358 3.607 3.960 0.009 0.000 0.244 17 G C 0.781 175.781 174.900 0.167 0.000 0.982 17 G CA 0.228 45.394 45.100 0.111 0.000 0.641 17 G HN 0.470 nan 8.290 nan 0.000 0.527 18 F N 1.305 121.276 119.950 0.035 0.000 2.102 18 F HA 0.188 4.720 4.527 0.008 0.000 0.298 18 F C 2.545 178.380 175.800 0.059 0.000 1.105 18 F CA 1.972 59.999 58.000 0.045 0.000 1.239 18 F CB -0.439 38.589 39.000 0.047 0.000 0.991 18 F HN 0.209 nan 8.300 nan 0.000 0.474 19 L N -0.910 120.323 121.223 0.017 0.000 2.046 19 L HA -0.249 4.096 4.340 0.009 0.000 0.208 19 L C 2.516 179.347 176.870 -0.066 0.000 1.077 19 L CA 1.544 56.343 54.840 -0.068 0.000 0.747 19 L CB -1.047 41.027 42.059 0.025 0.000 0.896 19 L HN 0.058 nan 8.230 nan 0.000 0.432 20 S N -0.646 115.046 115.700 -0.013 0.000 2.382 20 S HA -0.227 4.249 4.470 0.009 0.000 0.228 20 S C 1.887 176.469 174.600 -0.029 0.000 1.027 20 S CA 1.402 59.596 58.200 -0.009 0.000 0.991 20 S CB -0.133 63.077 63.200 0.017 0.000 0.823 20 S HN 0.431 nan 8.310 nan 0.000 0.469 21 E N 0.972 121.152 120.200 -0.033 0.000 2.072 21 E HA -0.087 4.268 4.350 0.009 0.000 0.191 21 E C 1.963 178.500 176.600 -0.104 0.000 0.985 21 E CA 0.755 57.134 56.400 -0.035 0.000 0.801 21 E CB -0.136 29.584 29.700 0.032 0.000 0.750 21 E HN 0.410 nan 8.360 nan 0.000 0.452 22 L N 0.443 121.533 121.223 -0.221 0.000 2.046 22 L HA -0.185 4.160 4.340 0.009 0.000 0.208 22 L C 2.644 179.434 176.870 -0.134 0.000 1.077 22 L CA 1.596 56.295 54.840 -0.235 0.000 0.747 22 L CB -0.565 41.309 42.059 -0.307 0.000 0.896 22 L HN 0.225 nan 8.230 nan 0.000 0.432 23 T N -1.344 113.157 114.554 -0.089 0.000 2.708 23 T HA -0.243 4.113 4.350 0.009 0.000 0.266 23 T C 1.900 176.572 174.700 -0.046 0.000 1.037 23 T CA 1.192 63.262 62.100 -0.049 0.000 1.146 23 T CB -0.173 68.679 68.868 -0.026 0.000 0.865 23 T HN 0.256 nan 8.240 nan 0.000 0.435 24 Q N 0.594 120.369 119.800 -0.041 0.000 2.084 24 Q HA -0.112 4.234 4.340 0.009 0.000 0.202 24 Q C 2.372 178.351 176.000 -0.035 0.000 0.978 24 Q CA 1.404 57.191 55.803 -0.027 0.000 0.844 24 Q CB -0.210 28.518 28.738 -0.016 0.000 0.898 24 Q HN 0.461 nan 8.270 nan 0.000 0.426 25 Q N 0.051 119.820 119.800 -0.052 0.000 2.119 25 Q HA -0.043 4.303 4.340 0.009 0.000 0.201 25 Q C 2.318 178.276 176.000 -0.070 0.000 0.972 25 Q CA 0.756 56.527 55.803 -0.053 0.000 0.847 25 Q CB -0.150 28.549 28.738 -0.064 0.000 0.903 25 Q HN 0.396 nan 8.270 nan 0.000 0.433 26 L N -0.076 121.082 121.223 -0.108 0.000 2.109 26 L HA -0.101 4.244 4.340 0.009 0.000 0.207 26 L C 2.398 179.220 176.870 -0.081 0.000 1.086 26 L CA 0.845 55.603 54.840 -0.137 0.000 0.760 26 L CB -0.515 41.440 42.059 -0.172 0.000 0.910 26 L HN 0.105 nan 8.230 nan 0.000 0.437 27 A N -0.396 122.393 122.820 -0.051 0.000 1.902 27 A HA -0.295 4.031 4.320 0.009 0.000 0.217 27 A C 2.238 179.813 177.584 -0.015 0.000 1.181 27 A CA 1.915 53.936 52.037 -0.027 0.000 0.623 27 A CB -0.573 18.419 19.000 -0.014 0.000 0.818 27 A HN 0.481 nan 8.150 nan 0.000 0.443 28 Q N -0.624 119.169 119.800 -0.012 0.000 2.050 28 Q HA -0.120 4.225 4.340 0.009 0.000 0.202 28 Q C 2.156 178.167 176.000 0.019 0.000 0.980 28 Q CA 1.705 57.508 55.803 0.001 0.000 0.840 28 Q CB -0.336 28.402 28.738 -0.001 0.000 0.898 28 Q HN 0.595 nan 8.270 nan 0.000 0.424 29 A N 0.046 122.885 122.820 0.032 0.000 1.929 29 A HA -0.130 4.196 4.320 0.009 0.000 0.216 29 A C 2.153 179.845 177.584 0.180 0.000 1.176 29 A CA 1.794 53.899 52.037 0.114 0.000 0.628 29 A CB -0.707 18.388 19.000 0.157 0.000 0.816 29 A HN 0.638 nan 8.150 nan 0.000 0.444 30 T N -5.020 109.586 114.554 0.087 0.000 3.057 30 T HA 0.390 4.746 4.350 0.009 0.000 0.254 30 T C 1.527 176.250 174.700 0.038 0.000 1.094 30 T CA 1.146 63.298 62.100 0.087 0.000 1.088 30 T CB 0.141 68.992 68.868 -0.029 0.000 0.934 30 T HN 1.648 nan 8.240 nan 0.000 0.497 31 G N 1.735 110.543 108.800 0.014 0.000 2.179 31 G HA2 -0.234 3.731 3.960 0.009 0.000 0.260 31 G HA3 -0.234 3.731 3.960 0.009 0.000 0.260 31 G C 0.096 174.980 174.900 -0.027 0.000 0.977 31 G CA 0.126 45.223 45.100 -0.005 0.000 0.641 31 G HN 0.611 nan 8.290 nan 0.000 0.533 32 K N 1.297 121.675 120.400 -0.036 0.000 2.154 32 K HA 0.406 4.732 4.320 0.009 0.000 0.264 32 K C -2.235 174.352 176.600 -0.021 0.000 1.008 32 K CA -1.644 54.608 56.287 -0.059 0.000 0.937 32 K CB 1.051 33.505 32.500 -0.078 0.000 1.002 32 K HN 0.190 nan 8.250 nan 0.000 0.469 33 P HA 0.085 nan 4.420 nan 0.000 0.271 33 P C -2.002 175.341 177.300 0.072 0.000 1.216 33 P CA -1.347 61.784 63.100 0.051 0.000 0.776 33 P CB 0.285 32.045 31.700 0.099 0.000 0.881 34 P HA -0.159 nan 4.420 nan 0.000 0.219 34 P C 1.247 178.556 177.300 0.016 0.000 1.146 34 P CA 1.474 64.587 63.100 0.022 0.000 0.808 34 P CB 0.104 31.809 31.700 0.009 0.000 0.779 35 Q N -1.260 118.550 119.800 0.016 0.000 2.297 35 Q HA -0.136 4.209 4.340 0.009 0.000 0.208 35 Q C 1.290 177.159 176.000 -0.218 0.000 0.981 35 Q CA 1.364 57.117 55.803 -0.085 0.000 0.876 35 Q CB -0.822 27.852 28.738 -0.108 0.000 0.921 35 Q HN 0.442 nan 8.270 nan 0.000 0.446 36 Y N -0.865 119.385 120.300 -0.084 0.000 2.485 36 Y HA 0.180 4.735 4.550 0.009 0.000 0.260 36 Y C -0.019 175.818 175.900 -0.105 0.000 1.173 36 Y CA -0.527 57.485 58.100 -0.147 0.000 1.252 36 Y CB 0.833 39.148 38.460 -0.242 0.000 1.123 36 Y HN -0.021 nan 8.280 nan 0.000 0.524 37 I N 1.095 121.690 120.570 0.041 0.000 2.331 37 I HA 0.436 4.611 4.170 0.009 0.000 0.292 37 I C 0.259 176.394 176.117 0.029 0.000 0.998 37 I CA -0.688 60.628 61.300 0.028 0.000 1.267 37 I CB 0.699 38.704 38.000 0.009 0.000 1.386 37 I HN -0.041 nan 8.210 nan 0.000 0.476 38 A N 6.811 129.661 122.820 0.050 0.000 2.350 38 A HA 0.830 5.155 4.320 0.009 0.000 0.324 38 A C -0.760 176.879 177.584 0.091 0.000 1.118 38 A CA -0.480 51.592 52.037 0.057 0.000 0.783 38 A CB 1.642 20.676 19.000 0.057 0.000 1.236 38 A HN 0.440 nan 8.150 nan 0.000 0.457 39 V N 2.189 122.154 119.914 0.085 0.000 2.789 39 V HA 0.530 4.656 4.120 0.009 0.000 0.311 39 V C -0.686 175.490 176.094 0.137 0.000 1.073 39 V CA -0.452 61.919 62.300 0.119 0.000 0.921 39 V CB 2.024 33.897 31.823 0.084 0.000 1.009 39 V HN 1.028 nan 8.190 nan 0.000 0.426 40 H N 2.354 121.410 119.070 -0.023 0.000 3.017 40 H HA 0.711 5.273 4.556 0.011 0.000 0.340 40 H C -2.130 173.166 175.328 -0.053 0.000 1.014 40 H CA -0.462 55.567 56.048 -0.033 0.000 1.341 40 H CB 2.095 31.832 29.762 -0.042 0.000 1.739 40 H HN 0.466 nan 8.280 nan 0.000 0.506 41 V N 6.050 126.034 119.914 0.117 0.000 2.540 41 V HA 0.278 4.403 4.120 0.009 0.000 0.302 41 V C -0.422 175.660 176.094 -0.020 0.000 1.035 41 V CA -0.726 61.581 62.300 0.012 0.000 0.873 41 V CB 1.734 33.659 31.823 0.170 0.000 0.992 41 V HN 0.540 nan 8.190 nan 0.000 0.428 42 V N 7.034 126.878 119.914 -0.116 0.000 2.340 42 V HA 0.383 4.508 4.120 0.009 0.000 0.277 42 V C -2.202 173.870 176.094 -0.038 0.000 1.017 42 V CA -1.380 60.869 62.300 -0.084 0.000 0.820 42 V CB 1.393 33.111 31.823 -0.175 0.000 1.028 42 V HN 0.709 nan 8.190 nan 0.000 0.436 43 P HA 0.355 nan 4.420 nan 0.000 0.279 43 P C -0.184 177.113 177.300 -0.004 0.000 1.276 43 P CA -0.004 63.094 63.100 -0.004 0.000 0.801 43 P CB 0.766 32.469 31.700 0.004 0.000 1.127 44 D N -2.751 117.645 120.400 -0.006 0.000 2.945 44 D HA -0.112 4.534 4.640 0.009 0.000 0.225 44 D C -0.108 176.191 176.300 -0.002 0.000 1.158 44 D CA 1.018 55.016 54.000 -0.003 0.000 0.805 44 D CB -0.815 39.985 40.800 0.001 0.000 1.098 44 D HN 0.399 nan 8.370 nan 0.000 0.426 45 Q N 0.040 119.837 119.800 -0.004 0.000 2.306 45 Q HA 0.378 4.723 4.340 0.009 0.000 0.241 45 Q C 0.364 176.366 176.000 0.004 0.000 0.948 45 Q CA -0.603 55.199 55.803 -0.001 0.000 0.886 45 Q CB 1.198 29.933 28.738 -0.006 0.000 1.227 45 Q HN 0.248 nan 8.270 nan 0.000 0.457 46 L N 3.490 124.716 121.223 0.006 0.000 2.334 46 L HA 0.310 4.656 4.340 0.009 0.000 0.286 46 L C -0.883 175.996 176.870 0.015 0.000 1.108 46 L CA 0.734 55.580 54.840 0.010 0.000 0.875 46 L CB -0.277 41.787 42.059 0.009 0.000 1.246 46 L HN 0.550 nan 8.230 nan 0.000 0.439 47 M N 4.074 123.686 119.600 0.020 0.000 2.593 47 M HA 0.822 5.308 4.480 0.009 0.000 0.290 47 M C -0.751 175.574 176.300 0.042 0.000 1.244 47 M CA -0.641 54.678 55.300 0.033 0.000 0.857 47 M CB 2.303 34.928 32.600 0.041 0.000 1.738 47 M HN 0.503 nan 8.290 nan 0.000 0.461 48 A N 1.368 124.220 122.820 0.052 0.000 2.435 48 A HA 0.903 5.229 4.320 0.009 0.000 0.304 48 A C -2.130 175.518 177.584 0.107 0.000 1.064 48 A CA -0.479 51.599 52.037 0.069 0.000 0.727 48 A CB 1.490 20.513 19.000 0.039 0.000 1.284 48 A HN 0.733 nan 8.150 nan 0.000 0.415 49 F N 1.585 121.514 119.950 -0.036 0.000 2.539 49 F HA 0.545 5.070 4.527 -0.003 0.000 0.328 49 F C 0.986 176.762 175.800 -0.040 0.000 1.148 49 F CA 0.331 58.294 58.000 -0.061 0.000 0.940 49 F CB 1.744 40.669 39.000 -0.126 0.000 1.194 49 F HN 1.452 nan 8.300 nan 0.000 0.438 50 G N 3.264 112.049 108.800 -0.026 0.000 2.203 50 G HA2 0.021 3.986 3.960 0.009 0.000 0.263 50 G HA3 0.021 3.986 3.960 0.009 0.000 0.263 50 G C 1.125 176.058 174.900 0.056 0.000 1.012 50 G CA 0.690 45.820 45.100 0.050 0.000 0.749 50 G HN 2.214 nan 8.290 nan 0.000 0.512 51 G N -2.015 106.807 108.800 0.037 0.000 2.176 51 G HA2 0.048 4.013 3.960 0.009 0.000 0.253 51 G HA3 0.048 4.013 3.960 0.009 0.000 0.253 51 G C 0.531 175.457 174.900 0.043 0.000 0.979 51 G CA 1.440 46.559 45.100 0.032 0.000 0.641 51 G HN 2.251 nan 8.290 nan 0.000 0.530 52 S N -0.251 115.489 115.700 0.067 0.000 2.537 52 S HA 0.680 5.156 4.470 0.009 0.000 0.301 52 S C 1.104 175.737 174.600 0.055 0.000 1.092 52 S CA 0.742 58.974 58.200 0.054 0.000 1.048 52 S CB 1.662 64.894 63.200 0.054 0.000 1.053 52 S HN 1.373 nan 8.310 nan 0.000 0.501 53 S N 2.501 118.219 115.700 0.031 0.000 2.574 53 S HA 0.302 4.778 4.470 0.009 0.000 0.242 53 S C 0.151 174.755 174.600 0.006 0.000 0.982 53 S CA -0.585 57.629 58.200 0.023 0.000 0.977 53 S CB -0.164 63.045 63.200 0.016 0.000 0.814 53 S HN 0.695 nan 8.310 nan 0.000 0.464 54 E N 2.963 123.162 120.200 -0.001 0.000 2.425 54 E HA 0.238 4.594 4.350 0.009 0.000 0.258 54 E C -2.534 174.042 176.600 -0.040 0.000 1.151 54 E CA -1.959 54.427 56.400 -0.024 0.000 0.958 54 E CB -0.272 29.407 29.700 -0.035 0.000 0.968 54 E HN 0.199 nan 8.360 nan 0.000 0.451 55 P HA -0.064 nan 4.420 nan 0.000 0.262 55 P C -0.509 176.728 177.300 -0.105 0.000 1.182 55 P CA 0.336 63.396 63.100 -0.066 0.000 0.761 55 P CB 0.268 31.927 31.700 -0.068 0.000 0.795 56 C N 1.210 120.458 119.300 -0.087 0.000 3.332 56 C HA 0.953 5.418 4.460 0.009 0.000 0.329 56 C C -1.140 173.816 174.990 -0.057 0.000 1.434 56 C CA -1.018 57.921 59.018 -0.130 0.000 1.314 56 C CB 1.235 28.922 27.740 -0.088 0.000 1.664 56 C HN 0.660 nan 8.230 nan 0.000 0.457 57 A N 0.798 123.591 122.820 -0.045 0.000 2.520 57 A HA 0.837 5.162 4.320 0.009 0.000 0.298 57 A C -1.554 176.067 177.584 0.061 0.000 1.051 57 A CA -0.495 51.547 52.037 0.009 0.000 0.690 57 A CB 1.044 20.054 19.000 0.017 0.000 1.281 57 A HN 1.100 nan 8.150 nan 0.000 0.402 58 L N 1.323 122.583 121.223 0.063 0.000 2.325 58 L HA 0.599 4.945 4.340 0.009 0.000 0.281 58 L C -0.755 176.126 176.870 0.020 0.000 1.004 58 L CA -0.526 54.373 54.840 0.099 0.000 0.823 58 L CB 1.553 43.678 42.059 0.110 0.000 1.236 58 L HN 0.773 nan 8.230 nan 0.000 0.415 59 C N 0.845 120.160 119.300 0.025 0.000 2.848 59 C HA 0.824 5.290 4.460 0.009 0.000 0.317 59 C C 0.045 175.006 174.990 -0.049 0.000 1.260 59 C CA -0.659 58.310 59.018 -0.082 0.000 1.656 59 C CB 2.176 29.907 27.740 -0.015 0.000 2.174 59 C HN 0.808 nan 8.230 nan 0.000 0.479 60 S N 0.638 116.289 115.700 -0.082 0.000 2.541 60 S HA 0.745 5.221 4.470 0.009 0.000 0.280 60 S C -1.469 173.209 174.600 0.131 0.000 1.112 60 S CA -0.408 57.816 58.200 0.039 0.000 0.925 60 S CB 1.645 64.963 63.200 0.196 0.000 1.067 60 S HN 0.605 nan 8.310 nan 0.000 0.479 61 L N 3.383 124.654 121.223 0.080 0.000 2.343 61 L HA 0.584 4.930 4.340 0.009 0.000 0.278 61 L C -1.562 175.398 176.870 0.150 0.000 0.996 61 L CA -0.176 54.790 54.840 0.210 0.000 0.831 61 L CB 0.745 42.902 42.059 0.164 0.000 1.232 61 L HN 0.727 nan 8.230 nan 0.000 0.413 62 H N 2.529 121.730 119.070 0.218 0.000 2.459 62 H HA 0.794 5.356 4.556 0.010 0.000 0.332 62 H C -0.620 174.774 175.328 0.111 0.000 1.094 62 H CA -0.215 55.948 56.048 0.192 0.000 1.224 62 H CB 1.790 31.608 29.762 0.094 0.000 1.449 62 H HN 0.586 nan 8.280 nan 0.000 0.484 63 S N 2.378 118.199 115.700 0.201 0.000 2.541 63 S HA 0.425 4.900 4.470 0.009 0.000 0.271 63 S C -0.959 173.679 174.600 0.064 0.000 1.133 63 S CA -0.812 57.441 58.200 0.088 0.000 0.876 63 S CB 0.743 63.974 63.200 0.051 0.000 1.105 63 S HN 0.561 nan 8.310 nan 0.000 0.470 64 I N 4.401 124.959 120.570 -0.020 0.000 2.278 64 I HA 0.484 4.660 4.170 0.009 0.000 0.296 64 I C 1.080 177.176 176.117 -0.035 0.000 1.121 64 I CA 0.499 61.777 61.300 -0.037 0.000 1.267 64 I CB -0.284 37.636 38.000 -0.134 0.000 1.447 64 I HN 1.008 nan 8.210 nan 0.000 0.509 65 G N 5.511 114.317 108.800 0.009 0.000 2.782 65 G HA2 -0.219 3.746 3.960 0.009 0.000 0.228 65 G HA3 -0.219 3.746 3.960 0.009 0.000 0.228 65 G C 0.291 175.211 174.900 0.033 0.000 1.372 65 G CA -0.623 44.483 45.100 0.010 0.000 0.862 65 G HN 0.597 nan 8.290 nan 0.000 0.547 66 K N -2.242 118.179 120.400 0.035 0.000 3.281 66 K HA -0.170 4.155 4.320 0.009 0.000 0.295 66 K C 0.447 177.137 176.600 0.151 0.000 1.233 66 K CA 1.694 58.028 56.287 0.079 0.000 0.866 66 K CB -1.648 30.913 32.500 0.101 0.000 1.265 66 K HN 0.885 nan 8.250 nan 0.000 0.482 67 I N 0.370 120.994 120.570 0.091 0.000 2.433 67 I HA 0.678 4.853 4.170 0.009 0.000 0.292 67 I C 0.942 177.050 176.117 -0.016 0.000 1.001 67 I CA -0.056 61.294 61.300 0.083 0.000 1.119 67 I CB 1.742 39.805 38.000 0.106 0.000 1.289 67 I HN 0.273 nan 8.210 nan 0.000 0.438 68 G N 3.000 111.742 108.800 -0.097 0.000 2.322 68 G HA2 0.393 4.358 3.960 0.009 0.000 0.295 68 G HA3 0.393 4.358 3.960 0.009 0.000 0.295 68 G C 0.381 175.181 174.900 -0.167 0.000 1.369 68 G CA -0.119 44.915 45.100 -0.111 0.000 0.821 68 G HN 0.717 nan 8.290 nan 0.000 0.536 69 G N 0.211 108.935 108.800 -0.127 0.000 2.628 69 G HA2 0.110 4.076 3.960 0.009 0.000 0.217 69 G HA3 0.110 4.076 3.960 0.009 0.000 0.217 69 G C 2.063 176.862 174.900 -0.168 0.000 1.240 69 G CA 2.947 47.970 45.100 -0.128 0.000 0.792 69 G HN 1.725 nan 8.290 nan 0.000 0.593 70 A N -0.191 122.532 122.820 -0.161 0.000 1.929 70 A HA 0.002 4.328 4.320 0.009 0.000 0.216 70 A C 2.374 179.791 177.584 -0.278 0.000 1.176 70 A CA 1.901 53.831 52.037 -0.177 0.000 0.628 70 A CB -0.379 18.538 19.000 -0.138 0.000 0.816 70 A HN 0.509 nan 8.150 nan 0.000 0.444 71 Q N -0.239 119.352 119.800 -0.349 0.000 2.084 71 Q HA -0.162 4.183 4.340 0.009 0.000 0.202 71 Q C 1.682 177.129 176.000 -0.922 0.000 0.978 71 Q CA 1.474 56.906 55.803 -0.620 0.000 0.844 71 Q CB -0.213 28.210 28.738 -0.526 0.000 0.898 71 Q HN 0.609 nan 8.270 nan 0.000 0.426 72 N N 0.476 118.795 118.700 -0.636 0.000 2.244 72 N HA -0.086 4.660 4.740 0.009 0.000 0.183 72 N C 1.479 176.734 175.510 -0.423 0.000 1.016 72 N CA 0.918 53.537 53.050 -0.718 0.000 0.866 72 N CB -0.101 37.919 38.487 -0.778 0.000 0.980 72 N HN 0.188 nan 8.380 nan 0.000 0.430 73 R N 0.023 120.351 120.500 -0.286 0.000 2.096 73 R HA -0.000 4.345 4.340 0.009 0.000 0.235 73 R C 2.217 178.444 176.300 -0.123 0.000 1.127 73 R CA 1.117 57.132 56.100 -0.142 0.000 0.968 73 R CB -0.352 29.879 30.300 -0.115 0.000 0.861 73 R HN 0.138 nan 8.270 nan 0.000 0.440 74 S N -0.161 115.404 115.700 -0.225 0.000 2.368 74 S HA -0.134 4.341 4.470 0.009 0.000 0.224 74 S C 1.720 176.288 174.600 -0.053 0.000 1.029 74 S CA 1.000 59.096 58.200 -0.174 0.000 0.988 74 S CB -0.160 62.879 63.200 -0.269 0.000 0.838 74 S HN 0.277 nan 8.310 nan 0.000 0.462 75 Y N 2.009 122.269 120.300 -0.067 0.000 2.181 75 Y HA 0.002 4.556 4.550 0.007 0.000 0.288 75 Y C 3.048 178.994 175.900 0.077 0.000 1.146 75 Y CA 0.802 58.900 58.100 -0.005 0.000 1.164 75 Y CB -1.241 37.237 38.460 0.031 0.000 0.982 75 Y HN 0.234 nan 8.280 nan 0.000 0.515 76 S N -0.269 115.590 115.700 0.264 0.000 2.368 76 S HA -0.198 4.277 4.470 0.009 0.000 0.225 76 S C 2.089 176.773 174.600 0.139 0.000 1.030 76 S CA 1.434 59.782 58.200 0.246 0.000 0.999 76 S CB -0.214 63.118 63.200 0.220 0.000 0.844 76 S HN 0.428 nan 8.310 nan 0.000 0.459 77 K N 0.747 121.199 120.400 0.087 0.000 2.057 77 K HA -0.091 4.234 4.320 0.009 0.000 0.207 77 K C 2.172 178.807 176.600 0.057 0.000 1.049 77 K CA 1.092 57.412 56.287 0.056 0.000 0.931 77 K CB -0.268 32.247 32.500 0.026 0.000 0.714 77 K HN 0.231 nan 8.250 nan 0.000 0.440 78 L N 1.473 122.734 121.223 0.064 0.000 1.994 78 L HA -0.143 4.203 4.340 0.009 0.000 0.208 78 L C 1.957 178.849 176.870 0.036 0.000 1.071 78 L CA 1.628 56.497 54.840 0.047 0.000 0.745 78 L CB -0.395 41.697 42.059 0.055 0.000 0.892 78 L HN 0.218 nan 8.230 nan 0.000 0.431 79 L N -1.669 119.577 121.223 0.038 0.000 2.072 79 L HA -0.205 4.140 4.340 0.009 0.000 0.205 79 L C 2.604 179.532 176.870 0.097 0.000 1.079 79 L CA 1.104 55.953 54.840 0.015 0.000 0.752 79 L CB -0.758 41.281 42.059 -0.032 0.000 0.906 79 L HN 0.359 nan 8.230 nan 0.000 0.436 80 C N 0.209 119.569 119.300 0.101 0.000 2.425 80 C HA -0.104 4.361 4.460 0.009 0.000 0.277 80 C C 2.913 177.944 174.990 0.069 0.000 1.280 80 C CA 0.897 59.967 59.018 0.087 0.000 1.744 80 C CB -1.530 26.254 27.740 0.072 0.000 1.989 80 C HN 0.709 nan 8.230 nan 0.000 0.491 81 G N 0.276 109.113 108.800 0.062 0.000 2.418 81 G HA2 -0.177 3.789 3.960 0.009 0.000 0.217 81 G HA3 -0.177 3.789 3.960 0.009 0.000 0.217 81 G C 1.566 176.508 174.900 0.070 0.000 1.158 81 G CA 0.633 45.764 45.100 0.051 0.000 0.771 81 G HN 0.522 nan 8.290 nan 0.000 0.545 82 L N -0.140 121.143 121.223 0.100 0.000 2.056 82 L HA 0.039 4.384 4.340 0.009 0.000 0.207 82 L C 2.889 179.879 176.870 0.200 0.000 1.078 82 L CA 0.510 55.450 54.840 0.168 0.000 0.749 82 L CB -0.300 41.876 42.059 0.195 0.000 0.901 82 L HN 0.183 nan 8.230 nan 0.000 0.433 83 L N -0.768 120.565 121.223 0.183 0.000 2.093 83 L HA -0.163 4.182 4.340 0.009 0.000 0.208 83 L C 2.821 179.711 176.870 0.034 0.000 1.085 83 L CA 0.988 55.910 54.840 0.137 0.000 0.755 83 L CB -0.704 41.440 42.059 0.142 0.000 0.904 83 L HN 0.238 nan 8.230 nan 0.000 0.435 84 A N 0.013 122.851 122.820 0.031 0.000 1.855 84 A HA -0.244 4.082 4.320 0.009 0.000 0.215 84 A C 2.275 179.854 177.584 -0.010 0.000 1.191 84 A CA 1.751 53.786 52.037 -0.002 0.000 0.613 84 A CB -0.501 18.500 19.000 0.001 0.000 0.829 84 A HN 0.438 nan 8.150 nan 0.000 0.442 85 E N -0.974 119.232 120.200 0.011 0.000 2.072 85 E HA -0.191 4.164 4.350 0.009 0.000 0.191 85 E C 2.090 178.676 176.600 -0.022 0.000 0.985 85 E CA 0.969 57.371 56.400 0.004 0.000 0.801 85 E CB 0.031 29.749 29.700 0.029 0.000 0.750 85 E HN 0.345 nan 8.360 nan 0.000 0.452 86 R N -0.391 120.084 120.500 -0.042 0.000 2.175 86 R HA 0.157 4.502 4.340 0.009 0.000 0.202 86 R C 2.030 178.179 176.300 -0.252 0.000 1.018 86 R CA 0.465 56.475 56.100 -0.150 0.000 1.029 86 R CB 0.075 30.248 30.300 -0.212 0.000 0.959 86 R HN 0.281 nan 8.270 nan 0.000 0.480 87 L N 0.200 121.294 121.223 -0.215 0.000 2.766 87 L HA 0.294 4.640 4.340 0.009 0.000 0.242 87 L C 0.078 176.881 176.870 -0.111 0.000 1.136 87 L CA -0.160 54.561 54.840 -0.198 0.000 0.933 87 L CB 0.342 42.282 42.059 -0.198 0.000 1.241 87 L HN 0.029 nan 8.230 nan 0.000 0.522 88 R N 0.751 121.201 120.500 -0.083 0.000 3.651 88 R HA -0.131 4.215 4.340 0.009 0.000 0.292 88 R C -0.338 175.925 176.300 -0.062 0.000 1.161 88 R CA 0.615 56.678 56.100 -0.062 0.000 0.787 88 R CB -2.376 27.888 30.300 -0.060 0.000 1.249 88 R HN 0.325 nan 8.270 nan 0.000 0.476 89 I N 0.725 121.259 120.570 -0.061 0.000 2.331 89 I HA 0.102 4.277 4.170 0.009 0.000 0.292 89 I C 1.167 177.238 176.117 -0.077 0.000 0.998 89 I CA -0.264 60.991 61.300 -0.074 0.000 1.267 89 I CB 1.744 39.704 38.000 -0.067 0.000 1.386 89 I HN -0.004 nan 8.210 nan 0.000 0.476 90 S N 7.195 122.832 115.700 -0.106 0.000 2.549 90 S HA 0.169 4.645 4.470 0.009 0.000 0.283 90 S C -1.474 173.048 174.600 -0.128 0.000 1.320 90 S CA -1.030 57.106 58.200 -0.107 0.000 1.058 90 S CB 0.859 63.986 63.200 -0.122 0.000 0.882 90 S HN 0.372 nan 8.310 nan 0.000 0.498 91 P HA -0.099 nan 4.420 nan 0.000 0.219 91 P C 0.616 177.857 177.300 -0.098 0.000 1.146 91 P CA 0.994 64.059 63.100 -0.059 0.000 0.808 91 P CB -0.047 31.645 31.700 -0.014 0.000 0.779 92 D N -1.452 118.869 120.400 -0.132 0.000 2.336 92 D HA -0.073 4.573 4.640 0.009 0.000 0.229 92 D C 0.916 176.952 176.300 -0.440 0.000 1.061 92 D CA 0.351 54.258 54.000 -0.154 0.000 0.875 92 D CB -0.521 40.231 40.800 -0.079 0.000 0.904 92 D HN 0.162 nan 8.370 nan 0.000 0.525 93 R N 0.018 120.145 120.500 -0.623 0.000 2.700 93 R HA 0.337 4.683 4.340 0.009 0.000 0.399 93 R C -0.888 174.850 176.300 -0.937 0.000 1.115 93 R CA -0.256 55.047 56.100 -1.328 0.000 1.058 93 R CB 1.450 31.223 30.300 -0.878 0.000 1.389 93 R HN -0.016 nan 8.270 nan 0.000 0.582 94 V N 1.307 120.923 119.914 -0.496 0.000 2.588 94 V HA 0.391 4.517 4.120 0.009 0.000 0.304 94 V C -1.046 175.080 176.094 0.053 0.000 1.042 94 V CA -0.884 61.328 62.300 -0.146 0.000 0.877 94 V CB 1.829 33.637 31.823 -0.024 0.000 0.996 94 V HN 0.090 nan 8.190 nan 0.000 0.425 95 Y N 4.350 124.775 120.300 0.207 0.000 2.377 95 Y HA 0.696 5.256 4.550 0.018 0.000 0.339 95 Y C 0.032 175.968 175.900 0.060 0.000 1.011 95 Y CA -1.708 56.483 58.100 0.152 0.000 1.093 95 Y CB 1.841 40.389 38.460 0.148 0.000 1.201 95 Y HN 0.427 nan 8.280 nan 0.000 0.455 96 I N 3.826 124.497 120.570 0.169 0.000 2.439 96 I HA 0.293 4.468 4.170 0.009 0.000 0.285 96 I C -0.726 175.221 176.117 -0.283 0.000 1.021 96 I CA -0.778 60.477 61.300 -0.077 0.000 1.091 96 I CB 1.269 39.168 38.000 -0.168 0.000 1.242 96 I HN 0.483 nan 8.210 nan 0.000 0.439 97 N N 5.794 124.329 118.700 -0.274 0.000 2.422 97 N HA 0.297 5.043 4.740 0.009 0.000 0.264 97 N C -1.173 173.969 175.510 -0.614 0.000 1.063 97 N CA -0.165 52.653 53.050 -0.386 0.000 0.959 97 N CB 0.978 39.310 38.487 -0.257 0.000 1.087 97 N HN 0.332 nan 8.380 nan 0.000 0.483 98 Y N 1.781 121.859 120.300 -0.369 0.000 2.342 98 Y HA 0.336 4.890 4.550 0.006 0.000 0.334 98 Y C -0.408 175.174 175.900 -0.530 0.000 1.067 98 Y CA -0.475 57.457 58.100 -0.280 0.000 1.128 98 Y CB 0.899 39.312 38.460 -0.079 0.000 1.200 98 Y HN 0.368 nan 8.280 nan 0.000 0.464 99 Y N 1.240 121.534 120.300 -0.011 0.000 2.338 99 Y HA 0.220 4.776 4.550 0.010 0.000 0.333 99 Y C -0.526 175.407 175.900 0.055 0.000 0.968 99 Y CA -1.428 56.652 58.100 -0.033 0.000 1.123 99 Y CB 1.386 39.728 38.460 -0.197 0.000 1.165 99 Y HN 0.498 nan 8.280 nan 0.000 0.452 100 D N 4.376 124.891 120.400 0.192 0.000 2.365 100 D HA 0.183 4.829 4.640 0.009 0.000 0.237 100 D C -0.536 175.859 176.300 0.158 0.000 1.190 100 D CA -0.104 53.984 54.000 0.147 0.000 0.867 100 D CB 0.565 41.421 40.800 0.093 0.000 1.050 100 D HN 0.318 nan 8.370 nan 0.000 0.491 101 M N 2.623 122.319 119.600 0.160 0.000 2.216 101 M HA 0.208 4.693 4.480 0.009 0.000 0.356 101 M C 0.374 176.735 176.300 0.102 0.000 1.205 101 M CA -0.663 54.725 55.300 0.148 0.000 1.122 101 M CB 0.502 33.198 32.600 0.160 0.000 1.571 101 M HN 0.277 nan 8.290 nan 0.000 0.464 102 N N 0.818 119.578 118.700 0.100 0.000 2.530 102 N HA 0.321 5.066 4.740 0.009 0.000 0.273 102 N C 0.933 176.507 175.510 0.107 0.000 1.173 102 N CA 0.156 53.258 53.050 0.087 0.000 0.967 102 N CB 1.138 39.674 38.487 0.082 0.000 1.109 102 N HN 0.720 nan 8.380 nan 0.000 0.453 103 A N 3.187 126.071 122.820 0.106 0.000 1.978 103 A HA -0.145 4.180 4.320 0.009 0.000 0.220 103 A C 1.992 179.698 177.584 0.203 0.000 1.170 103 A CA 1.906 54.044 52.037 0.169 0.000 0.636 103 A CB -1.080 18.012 19.000 0.152 0.000 0.810 103 A HN 0.788 nan 8.150 nan 0.000 0.448 104 A N -0.372 122.532 122.820 0.141 0.000 2.119 104 A HA -0.071 4.254 4.320 0.009 0.000 0.217 104 A C 1.479 179.127 177.584 0.107 0.000 1.153 104 A CA 1.236 53.344 52.037 0.118 0.000 0.692 104 A CB -0.563 18.493 19.000 0.093 0.000 0.799 104 A HN 0.714 nan 8.150 nan 0.000 0.458 105 N N -0.814 117.955 118.700 0.115 0.000 2.251 105 N HA 0.245 4.991 4.740 0.009 0.000 0.217 105 N C -1.080 174.499 175.510 0.115 0.000 1.124 105 N CA -0.181 52.926 53.050 0.097 0.000 0.843 105 N CB 1.098 39.636 38.487 0.085 0.000 1.024 105 N HN 0.140 nan 8.380 nan 0.000 0.501 106 V N 1.009 121.030 119.914 0.177 0.000 2.376 106 V HA 0.474 4.600 4.120 0.009 0.000 0.287 106 V C 0.526 176.744 176.094 0.208 0.000 1.015 106 V CA -0.971 61.467 62.300 0.231 0.000 0.834 106 V CB 1.262 33.307 31.823 0.369 0.000 1.001 106 V HN 0.113 nan 8.190 nan 0.000 0.428 107 G N 3.231 112.107 108.800 0.128 0.000 2.420 107 G HA2 0.526 4.491 3.960 0.009 0.000 0.284 107 G HA3 0.526 4.491 3.960 0.009 0.000 0.284 107 G C -1.457 173.530 174.900 0.144 0.000 1.177 107 G CA -0.298 44.843 45.100 0.068 0.000 0.841 107 G HN 0.825 nan 8.290 nan 0.000 0.527 108 W N 1.887 123.061 121.300 -0.210 0.000 3.645 108 W HA 0.391 5.056 4.660 0.010 0.000 0.285 108 W C -0.089 176.314 176.519 -0.193 0.000 1.266 108 W CA -0.850 56.382 57.345 -0.187 0.000 1.212 108 W CB 0.497 29.797 29.460 -0.266 0.000 1.306 108 W HN 0.819 nan 8.180 nan 0.000 0.552 109 N N 5.092 123.260 118.700 -0.887 0.000 2.725 109 N HA -0.304 4.441 4.740 0.009 0.000 0.251 109 N C 0.243 175.463 175.510 -0.484 0.000 1.031 109 N CA 1.334 53.807 53.050 -0.961 0.000 0.720 109 N CB -0.707 36.720 38.487 -1.767 0.000 0.930 109 N HN 0.760 nan 8.380 nan 0.000 0.543 110 N N -2.036 116.483 118.700 -0.301 0.000 2.936 110 N HA -0.182 4.564 4.740 0.009 0.000 0.236 110 N C -0.254 175.170 175.510 -0.143 0.000 0.930 110 N CA 1.536 54.474 53.050 -0.187 0.000 0.966 110 N CB -1.128 37.254 38.487 -0.175 0.000 1.090 110 N HN 0.587 nan 8.380 nan 0.000 0.592 111 S N -1.736 113.870 115.700 -0.157 0.000 3.359 111 S HA 0.748 5.223 4.470 0.009 0.000 0.323 111 S C -0.334 174.206 174.600 -0.101 0.000 1.143 111 S CA 0.428 58.565 58.200 -0.104 0.000 0.989 111 S CB 1.397 64.540 63.200 -0.095 0.000 1.375 111 S HN 0.371 nan 8.310 nan 0.000 0.728 112 T N -1.057 113.444 114.554 -0.089 0.000 2.773 112 T HA 0.629 4.984 4.350 0.009 0.000 0.278 112 T C -0.236 174.355 174.700 -0.182 0.000 1.011 112 T CA -0.398 61.640 62.100 -0.105 0.000 1.014 112 T CB 0.254 69.134 68.868 0.021 0.000 1.293 112 T HN 0.314 nan 8.240 nan 0.000 0.554 113 F N 0.842 120.871 119.950 0.132 0.000 2.773 113 F HA 0.514 5.047 4.527 0.009 0.000 0.304 113 F C 1.583 177.421 175.800 0.062 0.000 1.129 113 F CA -0.450 57.607 58.000 0.096 0.000 1.378 113 F CB -0.216 38.809 39.000 0.041 0.000 1.095 113 F HN 0.712 nan 8.300 nan 0.000 0.565 114 A N 0.951 123.872 122.820 0.169 0.000 2.621 114 A HA 0.524 4.850 4.320 0.009 0.000 0.329 114 A C 0.583 178.212 177.584 0.075 0.000 1.458 114 A CA -0.218 51.893 52.037 0.122 0.000 1.052 114 A CB -0.456 18.614 19.000 0.117 0.000 1.142 114 A HN 0.453 nan 8.150 nan 0.000 0.523 115 L N 0.836 122.093 121.223 0.057 0.000 2.693 115 L HA 0.190 4.536 4.340 0.009 0.000 0.235 115 L C 1.252 178.100 176.870 -0.037 0.000 1.127 115 L CA 0.185 55.038 54.840 0.022 0.000 0.914 115 L CB 0.190 42.274 42.059 0.042 0.000 1.193 115 L HN 0.547 nan 8.230 nan 0.000 0.502 116 E N -1.266 118.877 120.200 -0.095 0.000 2.307 116 E HA 0.141 4.497 4.350 0.009 0.000 0.195 116 E C 0.271 176.543 176.600 -0.546 0.000 0.975 116 E CA 0.612 56.819 56.400 -0.323 0.000 0.878 116 E CB 0.425 29.877 29.700 -0.414 0.000 0.845 116 E HN 0.307 nan 8.360 nan 0.000 0.488 117 H N 0.000 119.087 119.070 0.028 0.000 2.539 117 H HA 0.000 4.561 4.556 0.009 0.000 0.296 117 H CA 0.000 56.062 56.048 0.022 0.000 1.023 117 H CB 0.000 29.776 29.762 0.022 0.000 1.292 117 H HN 0.000 nan 8.280 nan 0.000 0.496