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 1gd0_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFALEHH 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 0.000 177.337 177.300 0.061 0.000 1.155 1 P CA 0.000 63.109 63.100 0.015 0.000 0.800 1 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 2 M N 0.161 119.830 119.600 0.115 0.000 2.393 2 M HA 0.802 5.282 4.480 -0.000 0.000 0.299 2 M C -1.734 174.709 176.300 0.238 0.000 1.103 2 M CA -0.599 54.782 55.300 0.134 0.000 0.910 2 M CB 2.765 35.403 32.600 0.064 0.000 1.659 2 M HN 0.219 nan 8.290 nan 0.000 0.445 3 F N 5.128 125.102 119.950 0.041 0.000 2.518 3 F HA 0.770 5.297 4.527 -0.000 0.000 0.323 3 F C -1.829 173.999 175.800 0.047 0.000 1.129 3 F CA -1.329 56.690 58.000 0.031 0.000 0.920 3 F CB 1.354 40.340 39.000 -0.024 0.000 1.160 3 F HN 0.571 nan 8.300 nan 0.000 0.440 4 I N 7.017 127.224 120.570 -0.605 0.000 2.509 4 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 4 I C -0.944 174.702 176.117 -0.784 0.000 1.020 4 I CA -1.042 59.947 61.300 -0.518 0.000 1.088 4 I CB 1.425 39.286 38.000 -0.232 0.000 1.267 4 I HN 0.270 nan 8.210 nan 0.000 0.430 5 V N 5.998 125.580 119.914 -0.552 0.000 2.443 5 V HA 0.410 4.530 4.120 -0.000 0.000 0.293 5 V C -0.110 175.862 176.094 -0.203 0.000 1.021 5 V CA -0.707 61.387 62.300 -0.342 0.000 0.848 5 V CB 1.846 33.585 31.823 -0.140 0.000 0.998 5 V HN 0.666 nan 8.190 nan 0.000 0.424 6 N N 2.568 121.184 118.700 -0.139 0.000 2.408 6 N HA 0.589 5.328 4.740 -0.000 0.000 0.280 6 N C -0.591 174.898 175.510 -0.035 0.000 1.002 6 N CA -0.110 52.882 53.050 -0.097 0.000 0.907 6 N CB 2.433 40.873 38.487 -0.078 0.000 1.161 6 N HN 0.692 nan 8.380 nan 0.000 0.488 7 T N 0.088 114.627 114.554 -0.026 0.000 2.868 7 T HA 0.209 4.559 4.350 -0.000 0.000 0.306 7 T C 0.277 174.972 174.700 -0.009 0.000 1.224 7 T CA -0.675 61.421 62.100 -0.008 0.000 1.012 7 T CB 0.808 69.672 68.868 -0.006 0.000 1.221 7 T HN 0.559 nan 8.240 nan 0.000 0.499 8 N N 1.578 120.275 118.700 -0.005 0.000 2.336 8 N HA 0.081 4.821 4.740 -0.000 0.000 0.189 8 N C 0.437 175.938 175.510 -0.015 0.000 1.113 8 N CA -0.031 53.016 53.050 -0.006 0.000 0.858 8 N CB -0.330 38.158 38.487 0.001 0.000 0.970 8 N HN 0.305 nan 8.380 nan 0.000 0.471 9 V N 2.683 122.582 119.914 -0.024 0.000 2.763 9 V HA 0.125 4.245 4.120 -0.000 0.000 0.306 9 V C -1.913 174.163 176.094 -0.029 0.000 1.059 9 V CA -1.010 61.269 62.300 -0.035 0.000 1.138 9 V CB 0.614 32.404 31.823 -0.055 0.000 0.940 9 V HN 0.170 nan 8.190 nan 0.000 0.489 10 P HA 0.152 nan 4.420 nan 0.000 0.272 10 P C 0.608 177.894 177.300 -0.022 0.000 1.223 10 P CA -0.308 62.780 63.100 -0.020 0.000 0.784 10 P CB 0.569 32.258 31.700 -0.019 0.000 0.923 11 R N 2.492 122.986 120.500 -0.010 0.000 2.117 11 R HA -0.204 4.136 4.340 -0.000 0.000 0.243 11 R C 1.859 178.153 176.300 -0.010 0.000 1.143 11 R CA 1.997 58.096 56.100 -0.003 0.000 0.968 11 R CB -0.873 29.432 30.300 0.009 0.000 0.863 11 R HN 0.554 nan 8.270 nan 0.000 0.444 12 A N -0.326 122.487 122.820 -0.013 0.000 2.070 12 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 12 A C 1.928 179.494 177.584 -0.030 0.000 1.159 12 A CA 1.642 53.670 52.037 -0.015 0.000 0.656 12 A CB -0.140 18.853 19.000 -0.012 0.000 0.800 12 A HN 0.369 nan 8.150 nan 0.000 0.453 13 S N -0.761 114.912 115.700 -0.045 0.000 2.593 13 S HA 0.151 4.620 4.470 -0.000 0.000 0.217 13 S C 0.385 174.915 174.600 -0.117 0.000 0.966 13 S CA -0.079 58.079 58.200 -0.071 0.000 0.914 13 S CB 0.012 63.169 63.200 -0.071 0.000 0.776 13 S HN 0.222 nan 8.310 nan 0.000 0.523 14 V N 5.372 125.224 119.914 -0.103 0.000 2.389 14 V HA 0.230 4.350 4.120 -0.000 0.000 0.264 14 V C -1.979 174.059 176.094 -0.094 0.000 1.049 14 V CA -2.003 60.201 62.300 -0.159 0.000 0.932 14 V CB 0.387 32.178 31.823 -0.053 0.000 1.011 14 V HN 0.198 nan 8.190 nan 0.000 0.475 15 P HA 0.165 nan 4.420 nan 0.000 0.272 15 P C -0.560 176.782 177.300 0.069 0.000 1.223 15 P CA -0.454 62.632 63.100 -0.022 0.000 0.784 15 P CB 0.672 32.356 31.700 -0.027 0.000 0.923 16 D N 0.393 120.828 120.400 0.060 0.000 2.443 16 D HA 0.296 4.935 4.640 -0.000 0.000 0.239 16 D C 1.617 177.979 176.300 0.103 0.000 1.136 16 D CA 1.498 55.543 54.000 0.075 0.000 0.879 16 D CB 0.007 40.837 40.800 0.049 0.000 1.195 16 D HN 0.699 nan 8.370 nan 0.000 0.443 17 G N 1.530 110.398 108.800 0.114 0.000 2.195 17 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.246 17 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.246 17 G C 0.955 175.955 174.900 0.166 0.000 0.984 17 G CA 0.220 45.387 45.100 0.112 0.000 0.633 17 G HN 0.460 nan 8.290 nan 0.000 0.525 18 F N 1.323 121.293 119.950 0.035 0.000 2.095 18 F HA 0.117 4.644 4.527 -0.001 0.000 0.298 18 F C 2.577 178.412 175.800 0.059 0.000 1.104 18 F CA 2.114 60.141 58.000 0.045 0.000 1.232 18 F CB -0.422 38.607 39.000 0.048 0.000 0.987 18 F HN 0.228 nan 8.300 nan 0.000 0.475 19 L N -1.136 120.100 121.223 0.022 0.000 2.083 19 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 19 L C 2.521 179.348 176.870 -0.072 0.000 1.083 19 L CA 1.473 56.273 54.840 -0.067 0.000 0.752 19 L CB -0.960 41.116 42.059 0.027 0.000 0.899 19 L HN 0.053 nan 8.230 nan 0.000 0.433 20 S N -0.618 115.069 115.700 -0.020 0.000 2.368 20 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 20 S C 1.875 176.452 174.600 -0.038 0.000 1.029 20 S CA 1.335 59.526 58.200 -0.016 0.000 0.988 20 S CB -0.092 63.116 63.200 0.012 0.000 0.838 20 S HN 0.429 nan 8.310 nan 0.000 0.462 21 E N 1.004 121.178 120.200 -0.044 0.000 2.077 21 E HA -0.117 4.232 4.350 -0.000 0.000 0.193 21 E C 1.958 178.489 176.600 -0.116 0.000 0.989 21 E CA 0.884 57.255 56.400 -0.048 0.000 0.800 21 E CB -0.160 29.546 29.700 0.011 0.000 0.746 21 E HN 0.410 nan 8.360 nan 0.000 0.452 22 L N 0.433 121.518 121.223 -0.231 0.000 2.046 22 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 22 L C 2.655 179.443 176.870 -0.138 0.000 1.077 22 L CA 1.585 56.281 54.840 -0.241 0.000 0.747 22 L CB -0.539 41.334 42.059 -0.311 0.000 0.896 22 L HN 0.236 nan 8.230 nan 0.000 0.432 23 T N -0.875 113.623 114.554 -0.092 0.000 2.684 23 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 23 T C 1.885 176.556 174.700 -0.049 0.000 1.036 23 T CA 1.443 63.513 62.100 -0.051 0.000 1.148 23 T CB -0.199 68.652 68.868 -0.028 0.000 0.863 23 T HN 0.396 nan 8.240 nan 0.000 0.436 24 Q N 0.369 120.143 119.800 -0.045 0.000 2.050 24 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 24 Q C 2.729 178.705 176.000 -0.039 0.000 0.980 24 Q CA 0.989 56.773 55.803 -0.031 0.000 0.840 24 Q CB -0.137 28.589 28.738 -0.020 0.000 0.898 24 Q HN 0.421 nan 8.270 nan 0.000 0.424 25 Q N 0.460 120.226 119.800 -0.056 0.000 2.124 25 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 25 Q C 2.178 178.133 176.000 -0.075 0.000 0.977 25 Q CA 1.087 56.855 55.803 -0.058 0.000 0.850 25 Q CB -0.145 28.550 28.738 -0.071 0.000 0.901 25 Q HN 0.427 nan 8.270 nan 0.000 0.429 26 L N -0.088 121.066 121.223 -0.114 0.000 2.109 26 L HA -0.097 4.242 4.340 -0.000 0.000 0.207 26 L C 2.397 179.216 176.870 -0.085 0.000 1.086 26 L CA 0.817 55.571 54.840 -0.143 0.000 0.760 26 L CB -0.520 41.429 42.059 -0.182 0.000 0.910 26 L HN 0.103 nan 8.230 nan 0.000 0.437 27 A N -0.452 122.336 122.820 -0.054 0.000 1.902 27 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 27 A C 2.246 179.819 177.584 -0.018 0.000 1.181 27 A CA 1.855 53.874 52.037 -0.030 0.000 0.623 27 A CB -0.551 18.440 19.000 -0.016 0.000 0.818 27 A HN 0.467 nan 8.150 nan 0.000 0.443 28 Q N -0.655 119.136 119.800 -0.015 0.000 2.050 28 Q HA -0.140 4.199 4.340 -0.000 0.000 0.202 28 Q C 2.220 178.232 176.000 0.019 0.000 0.980 28 Q CA 1.688 57.491 55.803 -0.001 0.000 0.840 28 Q CB -0.338 28.398 28.738 -0.002 0.000 0.898 28 Q HN 0.610 nan 8.270 nan 0.000 0.424 29 A N 0.059 122.900 122.820 0.034 0.000 1.930 29 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 29 A C 2.161 179.865 177.584 0.201 0.000 1.175 29 A CA 1.971 54.082 52.037 0.124 0.000 0.627 29 A CB -0.816 18.286 19.000 0.171 0.000 0.815 29 A HN 0.646 nan 8.150 nan 0.000 0.443 30 T N -4.984 109.629 114.554 0.097 0.000 3.057 30 T HA 0.388 4.738 4.350 -0.000 0.000 0.254 30 T C 1.529 176.253 174.700 0.039 0.000 1.094 30 T CA 1.142 63.299 62.100 0.095 0.000 1.088 30 T CB 0.112 68.967 68.868 -0.021 0.000 0.934 30 T HN 1.684 nan 8.240 nan 0.000 0.497 31 G N 1.719 110.527 108.800 0.013 0.000 2.179 31 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 31 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 31 G C 0.065 174.945 174.900 -0.033 0.000 0.977 31 G CA 0.123 45.218 45.100 -0.008 0.000 0.641 31 G HN 0.625 nan 8.290 nan 0.000 0.533 32 K N 1.186 121.560 120.400 -0.043 0.000 2.185 32 K HA 0.432 4.751 4.320 -0.000 0.000 0.271 32 K C -2.373 174.208 176.600 -0.031 0.000 1.013 32 K CA -1.727 54.517 56.287 -0.071 0.000 0.943 32 K CB 1.158 33.602 32.500 -0.094 0.000 0.998 32 K HN 0.113 nan 8.250 nan 0.000 0.468 33 P HA 0.059 nan 4.420 nan 0.000 0.268 33 P C -2.004 175.342 177.300 0.076 0.000 1.205 33 P CA -1.280 61.850 63.100 0.049 0.000 0.771 33 P CB 0.050 31.814 31.700 0.106 0.000 0.858 34 P HA -0.168 nan 4.420 nan 0.000 0.219 34 P C 1.232 178.546 177.300 0.024 0.000 1.146 34 P CA 1.475 64.591 63.100 0.026 0.000 0.808 34 P CB 0.034 31.741 31.700 0.011 0.000 0.779 35 Q N -1.519 118.300 119.800 0.031 0.000 2.291 35 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 35 Q C 1.250 177.135 176.000 -0.191 0.000 0.976 35 Q CA 1.305 57.068 55.803 -0.067 0.000 0.875 35 Q CB -0.770 27.917 28.738 -0.086 0.000 0.927 35 Q HN 0.441 nan 8.270 nan 0.000 0.450 36 Y N -0.903 119.349 120.300 -0.080 0.000 2.485 36 Y HA 0.190 4.740 4.550 -0.001 0.000 0.260 36 Y C 0.022 175.862 175.900 -0.100 0.000 1.173 36 Y CA -0.525 57.493 58.100 -0.136 0.000 1.252 36 Y CB 0.865 39.185 38.460 -0.233 0.000 1.123 36 Y HN -0.024 nan 8.280 nan 0.000 0.524 37 I N 1.186 121.783 120.570 0.045 0.000 2.342 37 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 37 I C 0.228 176.361 176.117 0.026 0.000 1.010 37 I CA -0.548 60.768 61.300 0.027 0.000 1.308 37 I CB 0.747 38.751 38.000 0.007 0.000 1.400 37 I HN -0.041 nan 8.210 nan 0.000 0.488 38 A N 6.888 129.734 122.820 0.044 0.000 2.342 38 A HA 0.813 5.133 4.320 -0.000 0.000 0.323 38 A C -0.745 176.887 177.584 0.080 0.000 1.125 38 A CA -0.475 51.591 52.037 0.049 0.000 0.785 38 A CB 1.629 20.657 19.000 0.047 0.000 1.221 38 A HN 0.444 nan 8.150 nan 0.000 0.463 39 V N 2.208 122.167 119.914 0.075 0.000 2.789 39 V HA 0.508 4.627 4.120 -0.000 0.000 0.311 39 V C -0.669 175.500 176.094 0.126 0.000 1.073 39 V CA -0.465 61.900 62.300 0.109 0.000 0.921 39 V CB 2.023 33.898 31.823 0.087 0.000 1.009 39 V HN 1.023 nan 8.190 nan 0.000 0.426 40 H N 2.352 121.408 119.070 -0.023 0.000 2.934 40 H HA 0.727 5.283 4.556 -0.000 0.000 0.340 40 H C -2.016 173.286 175.328 -0.044 0.000 1.008 40 H CA -0.521 55.509 56.048 -0.030 0.000 1.317 40 H CB 2.092 31.828 29.762 -0.045 0.000 1.670 40 H HN 0.465 nan 8.280 nan 0.000 0.516 41 V N 6.144 126.147 119.914 0.149 0.000 2.448 41 V HA 0.251 4.371 4.120 -0.000 0.000 0.295 41 V C -0.386 175.700 176.094 -0.013 0.000 1.025 41 V CA -0.723 61.598 62.300 0.036 0.000 0.859 41 V CB 1.675 33.614 31.823 0.194 0.000 0.988 41 V HN 0.539 nan 8.190 nan 0.000 0.431 42 V N 7.370 127.208 119.914 -0.125 0.000 2.305 42 V HA 0.387 4.507 4.120 -0.000 0.000 0.275 42 V C -2.190 173.879 176.094 -0.041 0.000 1.020 42 V CA -1.357 60.884 62.300 -0.099 0.000 0.811 42 V CB 1.314 33.014 31.823 -0.205 0.000 1.031 42 V HN 0.718 nan 8.190 nan 0.000 0.439 43 P HA 0.392 nan 4.420 nan 0.000 0.284 43 P C -0.189 177.109 177.300 -0.003 0.000 1.292 43 P CA -0.150 62.948 63.100 -0.004 0.000 0.800 43 P CB 0.750 32.453 31.700 0.004 0.000 1.188 44 D N -2.631 117.766 120.400 -0.005 0.000 2.837 44 D HA -0.119 4.521 4.640 -0.000 0.000 0.230 44 D C -0.143 176.157 176.300 -0.001 0.000 1.152 44 D CA 1.051 55.049 54.000 -0.002 0.000 0.736 44 D CB -0.738 40.064 40.800 0.002 0.000 1.084 44 D HN 0.380 nan 8.370 nan 0.000 0.429 45 Q N 0.001 119.799 119.800 -0.003 0.000 2.260 45 Q HA 0.409 4.748 4.340 -0.000 0.000 0.242 45 Q C 0.345 176.347 176.000 0.004 0.000 0.932 45 Q CA -0.681 55.122 55.803 -0.001 0.000 0.891 45 Q CB 1.322 30.057 28.738 -0.005 0.000 1.222 45 Q HN 0.239 nan 8.270 nan 0.000 0.453 46 L N 3.338 124.565 121.223 0.007 0.000 2.312 46 L HA 0.342 4.682 4.340 -0.000 0.000 0.287 46 L C -0.903 175.976 176.870 0.015 0.000 1.091 46 L CA 0.720 55.566 54.840 0.010 0.000 0.846 46 L CB -0.265 41.799 42.059 0.008 0.000 1.219 46 L HN 0.571 nan 8.230 nan 0.000 0.439 47 M N 4.099 123.711 119.600 0.020 0.000 2.618 47 M HA 0.865 5.344 4.480 -0.000 0.000 0.281 47 M C -0.891 175.434 176.300 0.042 0.000 1.267 47 M CA -0.695 54.624 55.300 0.032 0.000 0.845 47 M CB 2.249 34.874 32.600 0.042 0.000 1.732 47 M HN 0.487 nan 8.290 nan 0.000 0.461 48 A N 1.107 123.959 122.820 0.054 0.000 2.572 48 A HA 0.904 5.224 4.320 -0.000 0.000 0.295 48 A C -2.278 175.371 177.584 0.109 0.000 1.072 48 A CA -0.490 51.590 52.037 0.072 0.000 0.691 48 A CB 1.707 20.732 19.000 0.042 0.000 1.291 48 A HN 0.735 nan 8.150 nan 0.000 0.404 49 F N 1.387 121.319 119.950 -0.030 0.000 2.553 49 F HA 0.549 5.076 4.527 -0.000 0.000 0.335 49 F C 0.960 176.736 175.800 -0.040 0.000 1.148 49 F CA 0.320 58.288 58.000 -0.055 0.000 0.963 49 F CB 1.756 40.687 39.000 -0.115 0.000 1.217 49 F HN 1.591 nan 8.300 nan 0.000 0.441 50 G N 3.139 111.944 108.800 0.007 0.000 2.179 50 G HA2 0.032 3.992 3.960 -0.000 0.000 0.257 50 G HA3 0.032 3.992 3.960 -0.000 0.000 0.257 50 G C 1.127 176.064 174.900 0.062 0.000 1.010 50 G CA 0.699 45.840 45.100 0.069 0.000 0.736 50 G HN 2.231 nan 8.290 nan 0.000 0.513 51 G N -2.013 106.813 108.800 0.043 0.000 2.176 51 G HA2 0.075 4.035 3.960 -0.000 0.000 0.253 51 G HA3 0.075 4.035 3.960 -0.000 0.000 0.253 51 G C 0.463 175.389 174.900 0.043 0.000 0.979 51 G CA 1.395 46.516 45.100 0.035 0.000 0.641 51 G HN 2.232 nan 8.290 nan 0.000 0.530 52 S N -0.240 115.500 115.700 0.067 0.000 2.501 52 S HA 0.680 5.150 4.470 -0.000 0.000 0.301 52 S C 1.117 175.749 174.600 0.053 0.000 1.096 52 S CA 0.728 58.960 58.200 0.053 0.000 1.063 52 S CB 1.641 64.871 63.200 0.050 0.000 1.042 52 S HN 1.327 nan 8.310 nan 0.000 0.494 53 S N 2.464 118.183 115.700 0.031 0.000 2.583 53 S HA 0.299 4.769 4.470 -0.000 0.000 0.239 53 S C 0.216 174.821 174.600 0.009 0.000 0.966 53 S CA -0.551 57.664 58.200 0.025 0.000 0.973 53 S CB -0.158 63.053 63.200 0.017 0.000 0.794 53 S HN 0.678 nan 8.310 nan 0.000 0.463 54 E N 3.014 123.215 120.200 0.001 0.000 2.428 54 E HA 0.267 4.617 4.350 -0.000 0.000 0.257 54 E C -2.534 174.048 176.600 -0.031 0.000 1.197 54 E CA -2.055 54.333 56.400 -0.020 0.000 0.974 54 E CB -0.248 29.433 29.700 -0.031 0.000 0.976 54 E HN 0.176 nan 8.360 nan 0.000 0.463 55 P HA -0.061 nan 4.420 nan 0.000 0.264 55 P C -0.564 176.685 177.300 -0.086 0.000 1.183 55 P CA 0.347 63.414 63.100 -0.055 0.000 0.763 55 P CB 0.296 31.960 31.700 -0.059 0.000 0.807 56 C N 1.232 120.494 119.300 -0.064 0.000 3.320 56 C HA 0.949 5.409 4.460 -0.000 0.000 0.335 56 C C -1.252 173.723 174.990 -0.025 0.000 1.430 56 C CA -0.976 57.986 59.018 -0.093 0.000 1.271 56 C CB 1.187 28.905 27.740 -0.037 0.000 1.609 56 C HN 0.668 nan 8.230 nan 0.000 0.457 57 A N 0.845 123.663 122.820 -0.003 0.000 2.520 57 A HA 0.834 5.154 4.320 -0.000 0.000 0.298 57 A C -1.613 176.030 177.584 0.099 0.000 1.051 57 A CA -0.471 51.591 52.037 0.042 0.000 0.690 57 A CB 1.066 20.091 19.000 0.042 0.000 1.281 57 A HN 1.131 nan 8.150 nan 0.000 0.402 58 L N 1.441 122.716 121.223 0.087 0.000 2.349 58 L HA 0.607 4.947 4.340 -0.000 0.000 0.278 58 L C -0.770 176.118 176.870 0.030 0.000 0.996 58 L CA -0.506 54.406 54.840 0.120 0.000 0.825 58 L CB 1.597 43.728 42.059 0.119 0.000 1.243 58 L HN 0.816 nan 8.230 nan 0.000 0.412 59 C N 0.853 120.173 119.300 0.033 0.000 3.044 59 C HA 0.888 5.348 4.460 -0.000 0.000 0.315 59 C C -0.000 174.959 174.990 -0.052 0.000 1.320 59 C CA -0.807 58.159 59.018 -0.086 0.000 1.582 59 C CB 2.085 29.792 27.740 -0.055 0.000 2.039 59 C HN 0.850 nan 8.230 nan 0.000 0.466 60 S N 0.327 115.966 115.700 -0.101 0.000 2.541 60 S HA 0.793 5.262 4.470 -0.000 0.000 0.271 60 S C -1.560 173.111 174.600 0.119 0.000 1.133 60 S CA -0.552 57.664 58.200 0.028 0.000 0.876 60 S CB 1.536 64.840 63.200 0.173 0.000 1.105 60 S HN 0.836 nan 8.310 nan 0.000 0.470 61 L N 2.314 123.600 121.223 0.104 0.000 2.372 61 L HA 0.661 5.001 4.340 -0.000 0.000 0.274 61 L C -1.659 175.322 176.870 0.186 0.000 0.988 61 L CA -0.147 54.836 54.840 0.238 0.000 0.833 61 L CB 1.215 43.395 42.059 0.203 0.000 1.236 61 L HN 0.958 nan 8.230 nan 0.000 0.410 62 H N 2.548 121.724 119.070 0.177 0.000 2.466 62 H HA 0.818 5.374 4.556 -0.000 0.000 0.338 62 H C -0.719 174.666 175.328 0.095 0.000 1.091 62 H CA -0.241 55.895 56.048 0.147 0.000 1.207 62 H CB 1.878 31.650 29.762 0.016 0.000 1.466 62 H HN 0.597 nan 8.280 nan 0.000 0.493 63 S N 2.400 118.220 115.700 0.201 0.000 2.537 63 S HA 0.412 4.882 4.470 -0.000 0.000 0.270 63 S C -1.051 173.590 174.600 0.068 0.000 1.142 63 S CA -0.805 57.450 58.200 0.091 0.000 0.870 63 S CB 0.762 63.999 63.200 0.061 0.000 1.112 63 S HN 0.562 nan 8.310 nan 0.000 0.466 64 I N 4.400 124.961 120.570 -0.015 0.000 2.278 64 I HA 0.486 4.656 4.170 -0.000 0.000 0.296 64 I C 1.085 177.186 176.117 -0.026 0.000 1.121 64 I CA 0.581 61.865 61.300 -0.027 0.000 1.267 64 I CB -0.314 37.615 38.000 -0.118 0.000 1.447 64 I HN 1.026 nan 8.210 nan 0.000 0.509 65 G N 5.527 114.337 108.800 0.018 0.000 2.760 65 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.246 65 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.246 65 G C 0.223 175.147 174.900 0.040 0.000 1.359 65 G CA -0.738 44.372 45.100 0.016 0.000 0.861 65 G HN 0.570 nan 8.290 nan 0.000 0.541 66 K N -2.070 118.353 120.400 0.038 0.000 3.160 66 K HA -0.163 4.157 4.320 -0.000 0.000 0.280 66 K C 0.318 177.012 176.600 0.156 0.000 1.154 66 K CA 1.682 58.019 56.287 0.082 0.000 0.822 66 K CB -1.613 30.953 32.500 0.109 0.000 1.239 66 K HN 0.963 nan 8.250 nan 0.000 0.489 67 I N 0.123 120.747 120.570 0.091 0.000 2.466 67 I HA 0.670 4.840 4.170 -0.000 0.000 0.289 67 I C 0.865 176.972 176.117 -0.017 0.000 1.026 67 I CA -0.183 61.169 61.300 0.086 0.000 1.078 67 I CB 1.872 39.948 38.000 0.126 0.000 1.249 67 I HN 0.251 nan 8.210 nan 0.000 0.429 68 G N 2.962 111.700 108.800 -0.102 0.000 2.441 68 G HA2 0.420 4.380 3.960 -0.000 0.000 0.294 68 G HA3 0.420 4.380 3.960 -0.000 0.000 0.294 68 G C 0.432 175.232 174.900 -0.166 0.000 1.393 68 G CA -0.066 44.968 45.100 -0.109 0.000 0.796 68 G HN 0.692 nan 8.290 nan 0.000 0.494 69 G N 0.199 108.924 108.800 -0.125 0.000 2.586 69 G HA2 0.072 4.032 3.960 -0.000 0.000 0.218 69 G HA3 0.072 4.032 3.960 -0.000 0.000 0.218 69 G C 2.032 176.834 174.900 -0.165 0.000 1.216 69 G CA 2.846 47.870 45.100 -0.126 0.000 0.786 69 G HN 1.666 nan 8.290 nan 0.000 0.583 70 A N -0.221 122.502 122.820 -0.161 0.000 1.929 70 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 70 A C 2.365 179.780 177.584 -0.281 0.000 1.176 70 A CA 1.868 53.798 52.037 -0.179 0.000 0.628 70 A CB -0.373 18.544 19.000 -0.140 0.000 0.816 70 A HN 0.489 nan 8.150 nan 0.000 0.444 71 Q N -0.222 119.363 119.800 -0.358 0.000 2.084 71 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 71 Q C 1.669 177.116 176.000 -0.923 0.000 0.978 71 Q CA 1.493 56.912 55.803 -0.639 0.000 0.844 71 Q CB -0.195 28.201 28.738 -0.569 0.000 0.898 71 Q HN 0.614 nan 8.270 nan 0.000 0.426 72 N N 0.380 118.694 118.700 -0.643 0.000 2.244 72 N HA -0.088 4.652 4.740 -0.000 0.000 0.183 72 N C 1.446 176.710 175.510 -0.410 0.000 1.016 72 N CA 0.912 53.528 53.050 -0.723 0.000 0.866 72 N CB -0.088 37.928 38.487 -0.785 0.000 0.980 72 N HN 0.187 nan 8.380 nan 0.000 0.430 73 R N -0.002 120.332 120.500 -0.277 0.000 2.075 73 R HA 0.019 4.358 4.340 -0.000 0.000 0.232 73 R C 2.212 178.443 176.300 -0.114 0.000 1.126 73 R CA 1.051 57.071 56.100 -0.134 0.000 0.963 73 R CB -0.343 29.892 30.300 -0.108 0.000 0.858 73 R HN 0.136 nan 8.270 nan 0.000 0.435 74 S N -0.123 115.451 115.700 -0.209 0.000 2.368 74 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 74 S C 1.733 176.313 174.600 -0.033 0.000 1.029 74 S CA 1.046 59.153 58.200 -0.155 0.000 0.988 74 S CB -0.167 62.887 63.200 -0.243 0.000 0.838 74 S HN 0.277 nan 8.310 nan 0.000 0.462 75 Y N 2.081 122.340 120.300 -0.067 0.000 2.224 75 Y HA -0.003 4.547 4.550 -0.000 0.000 0.289 75 Y C 3.024 178.969 175.900 0.074 0.000 1.146 75 Y CA 0.826 58.922 58.100 -0.006 0.000 1.182 75 Y CB -1.224 37.254 38.460 0.030 0.000 0.983 75 Y HN 0.239 nan 8.280 nan 0.000 0.524 76 S N -0.247 115.612 115.700 0.265 0.000 2.368 76 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 76 S C 2.069 176.754 174.600 0.142 0.000 1.029 76 S CA 1.336 59.685 58.200 0.248 0.000 0.988 76 S CB -0.207 63.133 63.200 0.233 0.000 0.838 76 S HN 0.407 nan 8.310 nan 0.000 0.462 77 K N 0.796 121.250 120.400 0.089 0.000 2.057 77 K HA -0.089 4.230 4.320 -0.000 0.000 0.207 77 K C 2.191 178.826 176.600 0.059 0.000 1.049 77 K CA 1.081 57.403 56.287 0.058 0.000 0.931 77 K CB -0.269 32.248 32.500 0.028 0.000 0.714 77 K HN 0.244 nan 8.250 nan 0.000 0.440 78 L N 1.478 122.740 121.223 0.065 0.000 1.994 78 L HA -0.156 4.183 4.340 -0.000 0.000 0.208 78 L C 1.992 178.884 176.870 0.035 0.000 1.071 78 L CA 1.613 56.481 54.840 0.047 0.000 0.745 78 L CB -0.393 41.699 42.059 0.054 0.000 0.892 78 L HN 0.190 nan 8.230 nan 0.000 0.431 79 L N -1.465 119.779 121.223 0.036 0.000 2.056 79 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 79 L C 2.605 179.534 176.870 0.098 0.000 1.078 79 L CA 1.155 56.005 54.840 0.016 0.000 0.749 79 L CB -0.817 41.216 42.059 -0.042 0.000 0.901 79 L HN 0.382 nan 8.230 nan 0.000 0.433 80 C N 0.174 119.536 119.300 0.104 0.000 2.425 80 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 80 C C 2.913 177.946 174.990 0.071 0.000 1.280 80 C CA 0.829 59.902 59.018 0.091 0.000 1.744 80 C CB -1.525 26.261 27.740 0.076 0.000 1.989 80 C HN 0.705 nan 8.230 nan 0.000 0.491 81 G N 0.315 109.152 108.800 0.063 0.000 2.418 81 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 81 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 81 G C 1.565 176.506 174.900 0.070 0.000 1.158 81 G CA 0.571 45.702 45.100 0.052 0.000 0.771 81 G HN 0.520 nan 8.290 nan 0.000 0.545 82 L N -0.179 121.102 121.223 0.096 0.000 2.093 82 L HA 0.067 4.407 4.340 -0.000 0.000 0.208 82 L C 2.850 179.841 176.870 0.202 0.000 1.085 82 L CA 0.424 55.358 54.840 0.157 0.000 0.755 82 L CB -0.289 41.871 42.059 0.168 0.000 0.904 82 L HN 0.174 nan 8.230 nan 0.000 0.435 83 L N -0.669 120.664 121.223 0.184 0.000 2.141 83 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 83 L C 2.790 179.687 176.870 0.045 0.000 1.094 83 L CA 0.975 55.904 54.840 0.149 0.000 0.763 83 L CB -0.625 41.524 42.059 0.149 0.000 0.908 83 L HN 0.238 nan 8.230 nan 0.000 0.437 84 A N -0.370 122.472 122.820 0.037 0.000 1.872 84 A HA -0.212 4.108 4.320 -0.000 0.000 0.214 84 A C 2.278 179.860 177.584 -0.003 0.000 1.187 84 A CA 1.483 53.522 52.037 0.003 0.000 0.614 84 A CB -0.421 18.582 19.000 0.004 0.000 0.826 84 A HN 0.400 nan 8.150 nan 0.000 0.442 85 E N -0.673 119.538 120.200 0.018 0.000 2.051 85 E HA -0.204 4.145 4.350 -0.000 0.000 0.192 85 E C 2.209 178.803 176.600 -0.010 0.000 0.991 85 E CA 1.027 57.435 56.400 0.013 0.000 0.799 85 E CB -0.009 29.714 29.700 0.038 0.000 0.748 85 E HN 0.341 nan 8.360 nan 0.000 0.449 86 R N -0.199 120.290 120.500 -0.018 0.000 2.112 86 R HA 0.083 4.423 4.340 -0.000 0.000 0.216 86 R C 2.184 178.346 176.300 -0.231 0.000 1.080 86 R CA 0.612 56.636 56.100 -0.126 0.000 0.996 86 R CB -0.214 29.979 30.300 -0.178 0.000 0.902 86 R HN 0.288 nan 8.270 nan 0.000 0.449 87 L N 0.318 121.416 121.223 -0.207 0.000 2.693 87 L HA 0.292 4.632 4.340 -0.000 0.000 0.235 87 L C 0.075 176.881 176.870 -0.106 0.000 1.127 87 L CA -0.187 54.537 54.840 -0.193 0.000 0.914 87 L CB 0.251 42.190 42.059 -0.201 0.000 1.193 87 L HN 0.055 nan 8.230 nan 0.000 0.502 88 R N 0.848 121.301 120.500 -0.077 0.000 3.531 88 R HA -0.135 4.205 4.340 -0.000 0.000 0.280 88 R C -0.411 175.854 176.300 -0.058 0.000 1.130 88 R CA 0.616 56.681 56.100 -0.057 0.000 0.757 88 R CB -2.271 27.996 30.300 -0.056 0.000 1.218 88 R HN 0.328 nan 8.270 nan 0.000 0.454 89 I N 0.870 121.406 120.570 -0.056 0.000 2.336 89 I HA 0.127 4.297 4.170 -0.000 0.000 0.292 89 I C 0.830 176.902 176.117 -0.075 0.000 0.991 89 I CA -0.362 60.896 61.300 -0.070 0.000 1.227 89 I CB 1.879 39.842 38.000 -0.061 0.000 1.366 89 I HN -0.052 nan 8.210 nan 0.000 0.466 90 S N 7.760 123.396 115.700 -0.106 0.000 2.533 90 S HA 0.075 4.545 4.470 -0.000 0.000 0.282 90 S C -1.529 172.992 174.600 -0.131 0.000 1.304 90 S CA -0.809 57.325 58.200 -0.109 0.000 1.063 90 S CB 0.782 63.905 63.200 -0.129 0.000 0.881 90 S HN 0.467 nan 8.310 nan 0.000 0.493 91 P HA -0.144 nan 4.420 nan 0.000 0.218 91 P C 0.805 178.037 177.300 -0.114 0.000 1.146 91 P CA 0.972 64.034 63.100 -0.063 0.000 0.813 91 P CB -0.022 31.669 31.700 -0.016 0.000 0.778 92 D N -1.536 118.771 120.400 -0.155 0.000 2.336 92 D HA -0.073 4.566 4.640 -0.000 0.000 0.229 92 D C 1.004 176.990 176.300 -0.523 0.000 1.061 92 D CA 0.352 54.234 54.000 -0.197 0.000 0.875 92 D CB -0.518 40.218 40.800 -0.107 0.000 0.904 92 D HN 0.161 nan 8.370 nan 0.000 0.525 93 R N -0.105 119.991 120.500 -0.674 0.000 2.662 93 R HA 0.319 4.659 4.340 -0.000 0.000 0.396 93 R C -0.878 174.861 176.300 -0.934 0.000 1.096 93 R CA -0.232 55.063 56.100 -1.341 0.000 1.081 93 R CB 1.511 31.333 30.300 -0.796 0.000 1.382 93 R HN -0.010 nan 8.270 nan 0.000 0.580 94 V N 1.328 120.936 119.914 -0.510 0.000 2.588 94 V HA 0.400 4.520 4.120 -0.000 0.000 0.304 94 V C -1.112 175.033 176.094 0.085 0.000 1.042 94 V CA -0.819 61.407 62.300 -0.122 0.000 0.877 94 V CB 1.870 33.687 31.823 -0.010 0.000 0.996 94 V HN 0.067 nan 8.190 nan 0.000 0.425 95 Y N 4.439 124.876 120.300 0.229 0.000 2.446 95 Y HA 0.717 5.267 4.550 -0.000 0.000 0.345 95 Y C -0.057 175.892 175.900 0.081 0.000 0.984 95 Y CA -1.680 56.526 58.100 0.177 0.000 1.058 95 Y CB 2.029 40.587 38.460 0.162 0.000 1.220 95 Y HN 0.434 nan 8.280 nan 0.000 0.455 96 I N 3.691 124.378 120.570 0.194 0.000 2.468 96 I HA 0.299 4.469 4.170 -0.000 0.000 0.285 96 I C -0.851 175.108 176.117 -0.263 0.000 1.039 96 I CA -0.785 60.490 61.300 -0.042 0.000 1.074 96 I CB 1.430 39.366 38.000 -0.108 0.000 1.228 96 I HN 0.467 nan 8.210 nan 0.000 0.436 97 N N 5.435 123.984 118.700 -0.252 0.000 2.434 97 N HA 0.338 5.078 4.740 -0.000 0.000 0.272 97 N C -1.206 174.004 175.510 -0.501 0.000 1.040 97 N CA -0.202 52.647 53.050 -0.335 0.000 0.956 97 N CB 1.010 39.356 38.487 -0.234 0.000 1.108 97 N HN 0.324 nan 8.380 nan 0.000 0.481 98 Y N 1.648 121.821 120.300 -0.212 0.000 2.342 98 Y HA 0.356 4.905 4.550 -0.001 0.000 0.334 98 Y C -0.425 175.288 175.900 -0.311 0.000 1.067 98 Y CA -0.449 57.583 58.100 -0.115 0.000 1.128 98 Y CB 0.948 39.406 38.460 -0.003 0.000 1.200 98 Y HN 0.380 nan 8.280 nan 0.000 0.464 99 Y N 1.247 121.534 120.300 -0.022 0.000 2.338 99 Y HA 0.227 4.777 4.550 -0.000 0.000 0.333 99 Y C -0.580 175.348 175.900 0.047 0.000 0.968 99 Y CA -1.325 56.741 58.100 -0.057 0.000 1.123 99 Y CB 1.510 39.803 38.460 -0.278 0.000 1.165 99 Y HN 0.489 nan 8.280 nan 0.000 0.452 100 D N 4.557 125.076 120.400 0.198 0.000 2.428 100 D HA 0.200 4.840 4.640 -0.000 0.000 0.221 100 D C -0.524 175.870 176.300 0.156 0.000 1.123 100 D CA -0.212 53.878 54.000 0.149 0.000 0.869 100 D CB 0.557 41.414 40.800 0.095 0.000 1.032 100 D HN 0.334 nan 8.370 nan 0.000 0.506 101 M N 2.377 122.074 119.600 0.162 0.000 2.235 101 M HA 0.223 4.702 4.480 -0.000 0.000 0.351 101 M C 0.287 176.650 176.300 0.104 0.000 1.178 101 M CA -0.541 54.849 55.300 0.150 0.000 1.143 101 M CB 0.429 33.126 32.600 0.162 0.000 1.530 101 M HN 0.153 nan 8.290 nan 0.000 0.461 102 N N 1.239 120.000 118.700 0.102 0.000 2.529 102 N HA 0.298 5.038 4.740 -0.000 0.000 0.278 102 N C 0.898 176.470 175.510 0.104 0.000 1.146 102 N CA -0.024 53.078 53.050 0.085 0.000 0.980 102 N CB 1.111 39.645 38.487 0.079 0.000 1.124 102 N HN 0.746 nan 8.380 nan 0.000 0.458 103 A N 2.150 125.030 122.820 0.101 0.000 1.948 103 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 103 A C 1.901 179.595 177.584 0.184 0.000 1.177 103 A CA 2.113 54.245 52.037 0.158 0.000 0.636 103 A CB -0.787 18.296 19.000 0.139 0.000 0.815 103 A HN 0.716 nan 8.150 nan 0.000 0.449 104 A N -0.432 122.463 122.820 0.125 0.000 2.121 104 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 104 A C 1.450 179.091 177.584 0.095 0.000 1.154 104 A CA 1.281 53.378 52.037 0.100 0.000 0.679 104 A CB -0.637 18.408 19.000 0.074 0.000 0.795 104 A HN 0.726 nan 8.150 nan 0.000 0.458 105 N N -0.830 117.935 118.700 0.109 0.000 2.251 105 N HA 0.261 5.000 4.740 -0.000 0.000 0.217 105 N C -1.118 174.461 175.510 0.114 0.000 1.124 105 N CA -0.177 52.931 53.050 0.096 0.000 0.843 105 N CB 1.063 39.603 38.487 0.089 0.000 1.024 105 N HN 0.140 nan 8.380 nan 0.000 0.501 106 V N 0.876 120.891 119.914 0.169 0.000 2.409 106 V HA 0.482 4.602 4.120 -0.000 0.000 0.290 106 V C 0.482 176.687 176.094 0.186 0.000 1.017 106 V CA -0.991 61.440 62.300 0.219 0.000 0.841 106 V CB 1.352 33.395 31.823 0.365 0.000 1.003 106 V HN 0.121 nan 8.190 nan 0.000 0.426 107 G N 3.104 111.972 108.800 0.114 0.000 2.420 107 G HA2 0.545 4.504 3.960 -0.000 0.000 0.284 107 G HA3 0.545 4.504 3.960 -0.000 0.000 0.284 107 G C -1.487 173.486 174.900 0.121 0.000 1.177 107 G CA -0.315 44.816 45.100 0.053 0.000 0.841 107 G HN 0.841 nan 8.290 nan 0.000 0.527 108 W N 1.899 123.063 121.300 -0.227 0.000 3.818 108 W HA 0.378 5.038 4.660 -0.000 0.000 0.283 108 W C -0.106 176.293 176.519 -0.201 0.000 1.265 108 W CA -0.889 56.334 57.345 -0.203 0.000 1.226 108 W CB 0.418 29.682 29.460 -0.326 0.000 1.281 108 W HN 0.825 nan 8.180 nan 0.000 0.539 109 N N 5.224 123.387 118.700 -0.896 0.000 2.705 109 N HA -0.304 4.435 4.740 -0.000 0.000 0.255 109 N C 0.196 175.417 175.510 -0.482 0.000 1.008 109 N CA 1.390 53.874 53.050 -0.942 0.000 0.742 109 N CB -0.706 36.695 38.487 -1.810 0.000 0.906 109 N HN 0.762 nan 8.380 nan 0.000 0.541 110 N N -1.973 116.548 118.700 -0.298 0.000 2.863 110 N HA -0.187 4.553 4.740 -0.000 0.000 0.245 110 N C -0.259 175.169 175.510 -0.135 0.000 1.001 110 N CA 1.519 54.459 53.050 -0.182 0.000 0.901 110 N CB -1.194 37.193 38.487 -0.166 0.000 1.124 110 N HN 0.623 nan 8.380 nan 0.000 0.582 111 S N -1.821 113.791 115.700 -0.148 0.000 3.287 111 S HA 0.732 5.201 4.470 -0.000 0.000 0.324 111 S C -0.467 174.072 174.600 -0.101 0.000 1.205 111 S CA 0.440 58.583 58.200 -0.095 0.000 1.020 111 S CB 1.310 64.463 63.200 -0.080 0.000 1.398 111 S HN 0.392 nan 8.310 nan 0.000 0.679 112 T N -1.017 113.480 114.554 -0.094 0.000 2.693 112 T HA 0.641 4.991 4.350 -0.000 0.000 0.278 112 T C -0.348 174.234 174.700 -0.197 0.000 0.994 112 T CA -0.395 61.635 62.100 -0.117 0.000 1.033 112 T CB 0.255 69.128 68.868 0.007 0.000 1.342 112 T HN 0.304 nan 8.240 nan 0.000 0.538 113 F N 0.955 120.979 119.950 0.123 0.000 2.773 113 F HA 0.540 5.067 4.527 -0.000 0.000 0.304 113 F C 1.501 177.328 175.800 0.045 0.000 1.129 113 F CA -0.509 57.543 58.000 0.086 0.000 1.378 113 F CB -0.204 38.816 39.000 0.034 0.000 1.095 113 F HN 0.722 nan 8.300 nan 0.000 0.565 114 A N 0.881 123.783 122.820 0.137 0.000 2.582 114 A HA 0.556 4.876 4.320 -0.000 0.000 0.336 114 A C 0.500 178.090 177.584 0.010 0.000 1.445 114 A CA -0.223 51.860 52.037 0.078 0.000 0.997 114 A CB -0.412 18.630 19.000 0.070 0.000 1.148 114 A HN 0.447 nan 8.150 nan 0.000 0.514 115 L N 0.721 121.941 121.223 -0.006 0.000 2.766 115 L HA 0.197 4.536 4.340 -0.000 0.000 0.242 115 L C 1.173 177.952 176.870 -0.152 0.000 1.136 115 L CA 0.120 54.932 54.840 -0.047 0.000 0.933 115 L CB 0.246 42.321 42.059 0.025 0.000 1.241 115 L HN 0.514 nan 8.230 nan 0.000 0.522 116 E N -1.122 118.933 120.200 -0.241 0.000 2.276 116 E HA 0.135 4.485 4.350 -0.000 0.000 0.193 116 E C 0.109 176.246 176.600 -0.771 0.000 0.983 116 E CA 0.679 56.796 56.400 -0.472 0.000 0.861 116 E CB 0.338 29.701 29.700 -0.562 0.000 0.817 116 E HN 0.285 nan 8.360 nan 0.000 0.485 117 H N -0.884 118.014 119.070 -0.286 0.000 2.865 117 H HA 0.420 4.976 4.556 -0.000 0.000 0.372 117 H C -0.159 174.844 175.328 -0.542 0.000 1.173 117 H CA -0.595 55.275 56.048 -0.297 0.000 1.147 117 H CB 1.336 31.032 29.762 -0.110 0.000 1.805 117 H HN 0.047 nan 8.280 nan 0.000 0.553 118 H N 0.000 119.159 119.070 0.149 0.000 2.539 118 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 118 H CA 0.000 56.097 56.048 0.082 0.000 1.023 118 H CB 0.000 29.793 29.762 0.052 0.000 1.292 118 H HN 0.000 nan 8.280 nan 0.000 0.496