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 1f32_1_A DATA FIRST_RESID 2 DATA SEQUENCE FLFSMSTGPF IcTVKDNQVF VANLPWTMLE GDDIQVGKEF AARVEDcTNV DATA SEQUENCE KHDMAPTcTK PPPFcGPQDM KMFNFVGcSV LGNKLFIDQK YVRDLTAKDH DATA SEQUENCE AEVQTFREKI AAFEEQXXXX XXXXXXXXXX XXXXXXSPPP PPSFcTV 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.896 175.800 0.161 0.000 0.967 2 F CA 0.000 58.084 58.000 0.141 0.000 1.383 2 F CB 0.000 39.092 39.000 0.153 0.000 1.145 3 L N 0.323 121.544 121.223 -0.002 0.000 2.808 3 L HA 0.585 4.924 4.340 -0.002 0.000 0.246 3 L C -0.926 176.230 176.870 0.477 0.000 1.153 3 L CA 0.037 54.968 54.840 0.152 0.000 0.956 3 L CB 1.158 43.221 42.059 0.007 0.000 1.270 3 L HN 0.347 nan 8.230 nan 0.000 0.528 4 F N 1.470 121.687 119.950 0.446 0.000 2.650 4 F HA 0.678 5.204 4.527 -0.001 0.000 0.310 4 F C -1.184 174.815 175.800 0.332 0.000 1.112 4 F CA -0.448 57.791 58.000 0.398 0.000 0.986 4 F CB 1.924 41.307 39.000 0.639 0.000 1.285 4 F HN 0.097 nan 8.300 nan 0.000 0.440 5 S N 6.218 121.461 115.700 -0.762 0.000 2.537 5 S HA 0.864 5.333 4.470 -0.002 0.000 0.270 5 S C -1.224 172.853 174.600 -0.871 0.000 1.142 5 S CA -0.812 57.008 58.200 -0.632 0.000 0.870 5 S CB 1.841 64.888 63.200 -0.254 0.000 1.112 5 S HN 1.164 nan 8.310 nan 0.000 0.466 6 M N 0.793 120.066 119.600 -0.544 0.000 2.531 6 M HA 0.874 5.353 4.480 -0.002 0.000 0.286 6 M C -1.129 175.061 176.300 -0.184 0.000 1.232 6 M CA -0.554 54.538 55.300 -0.347 0.000 0.877 6 M CB 2.223 34.762 32.600 -0.101 0.000 1.726 6 M HN 1.024 nan 8.290 nan 0.000 0.463 7 S N 0.251 115.858 115.700 -0.155 0.000 2.596 7 S HA 0.811 5.279 4.470 -0.002 0.000 0.270 7 S C -1.044 173.581 174.600 0.042 0.000 1.155 7 S CA -0.694 57.500 58.200 -0.010 0.000 0.827 7 S CB 2.154 65.429 63.200 0.126 0.000 1.130 7 S HN 0.820 nan 8.310 nan 0.000 0.467 8 T N 1.070 115.602 114.554 -0.037 0.000 2.887 8 T HA 0.755 5.104 4.350 -0.002 0.000 0.288 8 T C 0.746 175.099 174.700 -0.578 0.000 1.021 8 T CA -0.198 61.809 62.100 -0.156 0.000 1.000 8 T CB 1.360 70.150 68.868 -0.131 0.000 1.034 8 T HN 1.031 nan 8.240 nan 0.000 0.467 9 G N 2.072 110.379 108.800 -0.821 0.000 2.683 9 G HA2 0.438 4.397 3.960 -0.002 0.000 0.260 9 G HA3 0.438 4.397 3.960 -0.002 0.000 0.260 9 G C -2.540 171.993 174.900 -0.612 0.000 1.238 9 G CA -0.941 43.422 45.100 -1.227 0.000 0.934 9 G HN 0.432 nan 8.290 nan 0.000 0.534 10 P HA 0.329 nan 4.420 nan 0.000 0.274 10 P C -0.831 176.106 177.300 -0.604 0.000 1.231 10 P CA -0.027 62.786 63.100 -0.479 0.000 0.790 10 P CB 0.589 32.151 31.700 -0.231 0.000 0.951 11 F N 0.195 120.086 119.950 -0.098 0.000 2.557 11 F HA 0.457 4.984 4.527 -0.000 0.000 0.336 11 F C 0.786 176.557 175.800 -0.049 0.000 1.058 11 F CA -1.002 56.945 58.000 -0.088 0.000 0.988 11 F CB 0.364 39.288 39.000 -0.126 0.000 1.275 11 F HN 0.080 nan 8.300 nan 0.000 0.488 12 I N 1.817 122.498 120.570 0.184 0.000 2.556 12 I HA 0.081 4.250 4.170 -0.002 0.000 0.284 12 I C -0.302 175.902 176.117 0.145 0.000 1.114 12 I CA 0.197 61.567 61.300 0.116 0.000 1.418 12 I CB 0.377 38.418 38.000 0.069 0.000 1.394 12 I HN 0.415 nan 8.210 nan 0.000 0.552 13 c N 5.802 124.516 118.600 0.190 0.000 2.498 13 c HA 0.814 5.383 4.570 -0.002 0.000 0.316 13 c C 0.023 174.302 174.090 0.316 0.000 1.209 13 c CA 0.071 56.574 56.329 0.290 0.000 1.518 13 c CB 1.240 43.955 42.510 0.342 0.000 2.147 13 c HN 0.928 nan 8.230 nan 0.000 0.483 14 T N 2.975 117.715 114.554 0.310 0.000 2.731 14 T HA 0.719 5.068 4.350 -0.002 0.000 0.300 14 T C -1.849 173.029 174.700 0.297 0.000 1.283 14 T CA -0.281 61.894 62.100 0.125 0.000 1.005 14 T CB 1.581 70.438 68.868 -0.020 0.000 1.420 14 T HN 0.751 nan 8.240 nan 0.000 0.503 15 V N 2.235 122.264 119.914 0.191 0.000 2.709 15 V HA 0.727 4.846 4.120 -0.002 0.000 0.308 15 V C -0.714 175.486 176.094 0.176 0.000 1.062 15 V CA -0.824 61.609 62.300 0.221 0.000 0.901 15 V CB 1.929 33.864 31.823 0.187 0.000 1.003 15 V HN 0.865 nan 8.190 nan 0.000 0.425 16 K N 2.559 123.099 120.400 0.232 0.000 2.565 16 K HA 0.400 4.719 4.320 -0.002 0.000 0.249 16 K C -0.922 175.765 176.600 0.145 0.000 0.958 16 K CA -0.468 55.928 56.287 0.182 0.000 0.806 16 K CB 1.263 33.895 32.500 0.219 0.000 1.194 16 K HN 0.739 nan 8.250 nan 0.000 0.434 17 D N 3.865 124.312 120.400 0.079 0.000 2.689 17 D HA -0.234 4.405 4.640 -0.002 0.000 0.237 17 D C -0.315 175.997 176.300 0.019 0.000 1.148 17 D CA 1.688 55.717 54.000 0.048 0.000 0.656 17 D CB -1.123 39.712 40.800 0.058 0.000 1.050 17 D HN 1.065 nan 8.370 nan 0.000 0.426 18 N N -2.315 116.385 118.700 -0.000 0.000 2.972 18 N HA -0.305 4.434 4.740 -0.002 0.000 0.225 18 N C 0.226 175.677 175.510 -0.098 0.000 0.883 18 N CA 1.141 54.157 53.050 -0.056 0.000 1.010 18 N CB -0.514 37.938 38.487 -0.060 0.000 1.052 18 N HN 0.339 nan 8.380 nan 0.000 0.598 19 Q N 2.077 121.835 119.800 -0.070 0.000 2.314 19 Q HA 0.439 4.778 4.340 -0.002 0.000 0.257 19 Q C -0.865 175.003 176.000 -0.220 0.000 0.975 19 Q CA -0.144 55.536 55.803 -0.204 0.000 0.933 19 Q CB 1.146 29.717 28.738 -0.279 0.000 1.195 19 Q HN 0.140 nan 8.270 nan 0.000 0.426 20 V N 5.981 125.768 119.914 -0.213 0.000 2.488 20 V HA 0.304 4.423 4.120 -0.002 0.000 0.277 20 V C -0.360 175.662 176.094 -0.120 0.000 1.046 20 V CA -0.115 62.173 62.300 -0.021 0.000 0.986 20 V CB -0.010 31.881 31.823 0.113 0.000 0.989 20 V HN 0.637 nan 8.190 nan 0.000 0.475 21 F N 3.601 123.651 119.950 0.166 0.000 2.444 21 F HA 0.650 5.181 4.527 0.005 0.000 0.342 21 F C -0.012 175.845 175.800 0.095 0.000 1.121 21 F CA -0.653 57.416 58.000 0.115 0.000 0.997 21 F CB 2.037 41.072 39.000 0.058 0.000 1.130 21 F HN 0.169 nan 8.300 nan 0.000 0.454 22 V N 2.932 122.963 119.914 0.195 0.000 2.531 22 V HA 0.622 4.741 4.120 -0.002 0.000 0.301 22 V C 0.205 176.248 176.094 -0.084 0.000 1.034 22 V CA -1.010 61.306 62.300 0.027 0.000 0.865 22 V CB 1.238 32.946 31.823 -0.191 0.000 0.995 22 V HN 0.980 nan 8.190 nan 0.000 0.424 23 A N 4.380 127.154 122.820 -0.076 0.000 2.799 23 A HA -0.283 4.036 4.320 -0.002 0.000 0.287 23 A C 0.951 178.451 177.584 -0.139 0.000 1.484 23 A CA 1.413 53.332 52.037 -0.196 0.000 0.813 23 A CB -2.298 16.355 19.000 -0.580 0.000 1.009 23 A HN 1.532 nan 8.150 nan 0.000 0.545 24 N N -3.322 115.364 118.700 -0.024 0.000 2.828 24 N HA -0.189 4.550 4.740 -0.002 0.000 0.248 24 N C -0.189 175.386 175.510 0.109 0.000 1.044 24 N CA 1.118 54.167 53.050 -0.001 0.000 0.851 24 N CB -1.029 37.411 38.487 -0.078 0.000 1.136 24 N HN 0.733 nan 8.380 nan 0.000 0.572 25 L N 1.001 122.253 121.223 0.048 0.000 2.325 25 L HA 0.480 4.819 4.340 -0.002 0.000 0.278 25 L C -1.979 174.940 176.870 0.082 0.000 1.023 25 L CA -1.916 52.860 54.840 -0.107 0.000 0.811 25 L CB 1.202 42.791 42.059 -0.783 0.000 1.249 25 L HN -0.219 nan 8.230 nan 0.000 0.431 26 P HA -0.088 nan 4.420 nan 0.000 0.263 26 P C 0.345 177.746 177.300 0.169 0.000 1.601 26 P CA 0.027 63.052 63.100 -0.125 0.000 1.161 26 P CB 0.152 31.818 31.700 -0.056 0.000 1.730 27 W N 3.807 125.066 121.300 -0.068 0.000 2.380 27 W HA -0.073 4.584 4.660 -0.005 0.000 0.317 27 W C -0.159 176.330 176.519 -0.049 0.000 1.196 27 W CA 1.509 58.883 57.345 0.049 0.000 1.307 27 W CB 0.201 29.684 29.460 0.039 0.000 1.157 27 W HN 0.204 nan 8.180 nan 0.000 0.483 28 T N -0.758 113.744 114.554 -0.086 0.000 2.802 28 T HA 0.393 4.742 4.350 -0.002 0.000 0.311 28 T C -1.223 173.371 174.700 -0.178 0.000 1.405 28 T CA -0.734 61.229 62.100 -0.229 0.000 1.016 28 T CB 1.411 70.158 68.868 -0.202 0.000 1.352 28 T HN -0.056 nan 8.240 nan 0.000 0.498 29 M N 3.357 122.841 119.600 -0.193 0.000 2.383 29 M HA 0.588 5.067 4.480 -0.002 0.000 0.325 29 M C -1.211 174.981 176.300 -0.180 0.000 1.092 29 M CA -0.878 54.314 55.300 -0.181 0.000 0.961 29 M CB 1.230 33.739 32.600 -0.151 0.000 1.672 29 M HN 0.524 nan 8.290 nan 0.000 0.438 30 L N 3.772 124.868 121.223 -0.213 0.000 2.395 30 L HA 0.415 4.754 4.340 -0.002 0.000 0.269 30 L C -0.194 176.602 176.870 -0.123 0.000 1.133 30 L CA -0.153 54.558 54.840 -0.214 0.000 0.812 30 L CB 0.678 42.551 42.059 -0.310 0.000 1.125 30 L HN 0.708 nan 8.230 nan 0.000 0.452 31 E N 0.552 120.699 120.200 -0.089 0.000 2.416 31 E HA 0.528 4.876 4.350 -0.002 0.000 0.273 31 E C 0.127 176.707 176.600 -0.033 0.000 0.935 31 E CA -0.428 55.939 56.400 -0.055 0.000 0.784 31 E CB 1.973 31.643 29.700 -0.049 0.000 1.301 31 E HN 0.709 nan 8.360 nan 0.000 0.454 32 G N 1.844 110.631 108.800 -0.021 0.000 2.634 32 G HA2 -0.373 3.585 3.960 -0.002 0.000 0.309 32 G HA3 -0.373 3.585 3.960 -0.002 0.000 0.309 32 G C 0.371 175.272 174.900 0.001 0.000 1.265 32 G CA 0.712 45.807 45.100 -0.008 0.000 0.998 32 G HN 0.697 nan 8.290 nan 0.000 0.551 33 D N 1.344 121.750 120.400 0.010 0.000 2.378 33 D HA 0.033 4.672 4.640 -0.002 0.000 0.222 33 D C 1.679 178.002 176.300 0.038 0.000 0.980 33 D CA 1.183 55.197 54.000 0.023 0.000 0.907 33 D CB -0.135 40.679 40.800 0.024 0.000 0.899 33 D HN 0.450 nan 8.370 nan 0.000 0.527 34 D N -0.097 120.322 120.400 0.031 0.000 2.346 34 D HA 0.060 4.699 4.640 -0.002 0.000 0.206 34 D C 2.287 178.595 176.300 0.013 0.000 1.001 34 D CA -0.093 53.938 54.000 0.051 0.000 0.871 34 D CB 0.475 41.292 40.800 0.028 0.000 0.943 34 D HN 0.275 nan 8.370 nan 0.000 0.518 35 I N 0.948 121.512 120.570 -0.010 0.000 2.127 35 I HA -0.328 3.841 4.170 -0.002 0.000 0.241 35 I C 2.508 178.640 176.117 0.025 0.000 1.075 35 I CA 1.218 62.508 61.300 -0.017 0.000 1.334 35 I CB -0.085 37.907 38.000 -0.014 0.000 1.040 35 I HN -0.073 nan 8.210 nan 0.000 0.405 36 Q N 0.665 120.490 119.800 0.042 0.000 2.170 36 Q HA -0.127 4.212 4.340 -0.002 0.000 0.203 36 Q C 2.042 178.103 176.000 0.102 0.000 0.976 36 Q CA 1.502 57.341 55.803 0.061 0.000 0.858 36 Q CB -0.275 28.493 28.738 0.050 0.000 0.907 36 Q HN 0.382 nan 8.270 nan 0.000 0.433 37 V N -0.333 119.659 119.914 0.130 0.000 2.407 37 V HA -0.189 3.930 4.120 -0.002 0.000 0.248 37 V C 2.133 178.415 176.094 0.313 0.000 1.055 37 V CA 1.824 64.251 62.300 0.210 0.000 1.049 37 V CB -1.227 30.754 31.823 0.263 0.000 0.662 37 V HN 0.557 nan 8.190 nan 0.000 0.455 38 G N -0.263 108.678 108.800 0.235 0.000 2.422 38 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.218 38 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.218 38 G C 1.666 176.708 174.900 0.236 0.000 1.146 38 G CA 0.736 45.985 45.100 0.247 0.000 0.769 38 G HN 0.474 nan 8.290 nan 0.000 0.547 39 K N 0.405 120.891 120.400 0.143 0.000 2.026 39 K HA -0.056 4.263 4.320 -0.002 0.000 0.208 39 K C 2.458 179.127 176.600 0.115 0.000 1.048 39 K CA 1.346 57.694 56.287 0.102 0.000 0.929 39 K CB -0.153 32.387 32.500 0.067 0.000 0.713 39 K HN 0.406 nan 8.250 nan 0.000 0.439 40 E N 0.259 120.547 120.200 0.147 0.000 2.077 40 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 40 E C 1.910 178.628 176.600 0.196 0.000 0.989 40 E CA 1.013 57.498 56.400 0.141 0.000 0.800 40 E CB -0.206 29.576 29.700 0.136 0.000 0.746 40 E HN 0.205 nan 8.360 nan 0.000 0.452 41 F N 1.994 122.011 119.950 0.111 0.000 2.102 41 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 41 F C 2.254 178.114 175.800 0.101 0.000 1.105 41 F CA 1.357 59.425 58.000 0.115 0.000 1.239 41 F CB -0.685 38.437 39.000 0.203 0.000 0.991 41 F HN -0.065 nan 8.300 nan 0.000 0.474 42 A N 0.585 123.345 122.820 -0.100 0.000 1.940 42 A HA -0.089 4.230 4.320 -0.002 0.000 0.219 42 A C 2.470 179.952 177.584 -0.171 0.000 1.176 42 A CA 2.126 54.017 52.037 -0.243 0.000 0.631 42 A CB -1.613 17.354 19.000 -0.055 0.000 0.814 42 A HN 0.555 nan 8.150 nan 0.000 0.446 43 A N -0.468 122.315 122.820 -0.062 0.000 1.902 43 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 43 A C 2.233 179.787 177.584 -0.049 0.000 1.181 43 A CA 1.764 53.779 52.037 -0.037 0.000 0.623 43 A CB -0.476 18.527 19.000 0.005 0.000 0.818 43 A HN 0.554 nan 8.150 nan 0.000 0.443 44 R N -0.473 120.006 120.500 -0.036 0.000 2.081 44 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 44 R C 1.919 178.177 176.300 -0.071 0.000 1.131 44 R CA 1.760 57.853 56.100 -0.011 0.000 0.960 44 R CB -0.409 29.944 30.300 0.089 0.000 0.856 44 R HN 0.300 nan 8.270 nan 0.000 0.436 45 V N 1.085 120.870 119.914 -0.215 0.000 2.343 45 V HA -0.209 3.910 4.120 -0.002 0.000 0.247 45 V C 2.399 178.420 176.094 -0.122 0.000 1.051 45 V CA 1.959 64.124 62.300 -0.226 0.000 1.036 45 V CB -0.507 31.047 31.823 -0.448 0.000 0.654 45 V HN 0.432 nan 8.190 nan 0.000 0.451 46 E N 0.089 120.220 120.200 -0.115 0.000 2.072 46 E HA -0.274 4.075 4.350 -0.002 0.000 0.191 46 E C 1.976 178.551 176.600 -0.042 0.000 0.985 46 E CA 1.782 58.142 56.400 -0.067 0.000 0.801 46 E CB -0.074 29.591 29.700 -0.059 0.000 0.750 46 E HN 0.739 nan 8.360 nan 0.000 0.452 47 D N -0.475 119.900 120.400 -0.042 0.000 2.097 47 D HA -0.139 4.500 4.640 -0.002 0.000 0.195 47 D C 2.112 178.395 176.300 -0.029 0.000 0.989 47 D CA 1.559 55.540 54.000 -0.033 0.000 0.827 47 D CB -0.128 40.658 40.800 -0.024 0.000 0.966 47 D HN 0.165 nan 8.370 nan 0.000 0.456 48 c N -0.079 118.510 118.600 -0.019 0.000 2.413 48 c HA -0.114 4.455 4.570 -0.002 0.000 0.277 48 c C 2.779 176.878 174.090 0.016 0.000 1.228 48 c CA 1.576 57.904 56.329 -0.003 0.000 1.731 48 c CB -1.217 41.297 42.510 0.007 0.000 2.042 48 c HN 0.494 nan 8.230 nan 0.000 0.468 49 T N 1.294 115.858 114.554 0.015 0.000 2.698 49 T HA -0.096 4.252 4.350 -0.002 0.000 0.260 49 T C 1.582 176.355 174.700 0.121 0.000 1.044 49 T CA 1.370 63.502 62.100 0.053 0.000 1.149 49 T CB -0.350 68.527 68.868 0.016 0.000 0.864 49 T HN 0.484 nan 8.240 nan 0.000 0.419 50 N N 0.687 119.424 118.700 0.062 0.000 2.376 50 N HA 0.039 4.778 4.740 -0.002 0.000 0.177 50 N C 1.757 177.245 175.510 -0.036 0.000 1.024 50 N CA 0.554 53.650 53.050 0.077 0.000 0.893 50 N CB -0.029 38.474 38.487 0.026 0.000 0.980 50 N HN 0.246 nan 8.380 nan 0.000 0.439 51 V N 0.877 120.727 119.914 -0.106 0.000 2.627 51 V HA 0.071 4.190 4.120 -0.002 0.000 0.239 51 V C 1.826 177.738 176.094 -0.303 0.000 1.077 51 V CA 0.795 62.973 62.300 -0.204 0.000 1.103 51 V CB -0.031 31.728 31.823 -0.107 0.000 0.802 51 V HN 0.085 nan 8.190 nan 0.000 0.482 52 K N -1.412 118.891 120.400 -0.162 0.000 2.365 52 K HA 0.042 4.361 4.320 -0.002 0.000 0.197 52 K C 0.090 176.663 176.600 -0.046 0.000 1.042 52 K CA 0.287 56.505 56.287 -0.115 0.000 0.987 52 K CB 0.038 32.514 32.500 -0.040 0.000 0.779 52 K HN 0.420 nan 8.250 nan 0.000 0.484 53 H N 0.972 120.035 119.070 -0.012 0.000 2.756 53 H HA -0.160 4.394 4.556 -0.003 0.000 0.315 53 H C -0.967 174.354 175.328 -0.012 0.000 1.210 53 H CA 0.766 56.806 56.048 -0.013 0.000 1.150 53 H CB -1.680 28.075 29.762 -0.012 0.000 1.463 53 H HN 0.285 nan 8.280 nan 0.000 0.427 54 D N 0.262 120.719 120.400 0.095 0.000 2.476 54 D HA 0.290 4.929 4.640 -0.002 0.000 0.251 54 D C 0.756 177.077 176.300 0.035 0.000 1.291 54 D CA -0.574 53.456 54.000 0.050 0.000 0.939 54 D CB 0.488 41.307 40.800 0.031 0.000 1.221 54 D HN 0.224 nan 8.370 nan 0.000 0.567 55 M N 1.749 121.364 119.600 0.025 0.000 2.419 55 M HA 0.334 4.813 4.480 -0.002 0.000 0.252 55 M C 0.770 177.078 176.300 0.014 0.000 1.143 55 M CA -0.366 54.946 55.300 0.019 0.000 0.985 55 M CB 0.713 33.319 32.600 0.011 0.000 1.489 55 M HN 0.355 nan 8.290 nan 0.000 0.484 56 A N 1.820 124.646 122.820 0.011 0.000 2.445 56 A HA 0.232 4.551 4.320 -0.002 0.000 0.242 56 A C -1.347 176.243 177.584 0.010 0.000 1.075 56 A CA -1.097 50.941 52.037 0.002 0.000 0.777 56 A CB -0.292 18.707 19.000 -0.001 0.000 1.013 56 A HN 0.183 nan 8.150 nan 0.000 0.493 57 P HA -0.156 nan 4.420 nan 0.000 0.222 57 P C 1.318 178.621 177.300 0.005 0.000 1.147 57 P CA 1.867 64.969 63.100 0.003 0.000 0.790 57 P CB -0.344 31.341 31.700 -0.025 0.000 0.780 58 T N -4.065 110.489 114.554 -0.000 0.000 2.962 58 T HA -0.111 4.238 4.350 -0.002 0.000 0.270 58 T C 2.034 176.741 174.700 0.012 0.000 1.088 58 T CA 0.969 63.069 62.100 -0.000 0.000 1.127 58 T CB -1.367 67.498 68.868 -0.005 0.000 0.883 58 T HN 0.112 nan 8.240 nan 0.000 0.493 59 c N 2.081 120.694 118.600 0.022 0.000 2.541 59 c HA 0.134 4.703 4.570 -0.002 0.000 0.284 59 c C 3.173 177.298 174.090 0.059 0.000 1.341 59 c CA 1.131 57.478 56.329 0.031 0.000 1.732 59 c CB -0.688 41.837 42.510 0.024 0.000 2.126 59 c HN 0.775 nan 8.230 nan 0.000 0.505 60 T N -1.509 113.095 114.554 0.082 0.000 2.904 60 T HA -0.005 4.344 4.350 -0.002 0.000 0.267 60 T C 0.807 175.650 174.700 0.238 0.000 1.059 60 T CA 0.954 63.158 62.100 0.172 0.000 1.137 60 T CB -0.560 68.430 68.868 0.204 0.000 0.879 60 T HN 0.662 nan 8.240 nan 0.000 0.467 61 K N 1.745 122.205 120.400 0.099 0.000 3.689 61 K HA -0.095 4.224 4.320 -0.002 0.000 0.276 61 K C -2.618 173.909 176.600 -0.121 0.000 0.932 61 K CA 0.187 56.477 56.287 0.005 0.000 0.758 61 K CB -1.311 31.196 32.500 0.011 0.000 1.500 61 K HN 0.473 nan 8.250 nan 0.000 0.448 62 P HA 0.057 nan 4.420 nan 0.000 0.267 62 P C -2.248 174.662 177.300 -0.651 0.000 1.209 62 P CA -0.852 61.926 63.100 -0.536 0.000 0.763 62 P CB 0.374 31.938 31.700 -0.227 0.000 0.816 63 P HA 0.156 nan 4.420 nan 0.000 0.274 63 P C -1.555 175.272 177.300 -0.787 0.000 1.256 63 P CA -1.468 61.036 63.100 -0.993 0.000 0.795 63 P CB -0.613 30.083 31.700 -1.674 0.000 1.038 64 P HA -0.135 nan 4.420 nan 0.000 0.223 64 P C 0.909 178.145 177.300 -0.106 0.000 1.144 64 P CA 1.223 64.178 63.100 -0.242 0.000 0.783 64 P CB -0.466 31.163 31.700 -0.119 0.000 0.771 65 F N -2.114 117.825 119.950 -0.019 0.000 2.802 65 F HA 0.108 4.634 4.527 -0.002 0.000 0.300 65 F C 1.555 177.428 175.800 0.123 0.000 1.168 65 F CA -0.766 57.277 58.000 0.072 0.000 1.433 65 F CB -2.171 36.862 39.000 0.055 0.000 1.115 65 F HN -0.156 nan 8.300 nan 0.000 0.582 66 c N 1.505 120.178 118.600 0.121 0.000 2.576 66 c HA 0.550 5.119 4.570 -0.002 0.000 0.267 66 c C 1.595 175.596 174.090 -0.149 0.000 1.364 66 c CA 0.446 56.805 56.329 0.051 0.000 1.723 66 c CB -1.790 40.670 42.510 -0.083 0.000 1.778 66 c HN 1.016 nan 8.230 nan 0.000 0.572 67 G N 0.997 109.803 108.800 0.010 0.000 2.795 67 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.664 67 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.664 67 G C -2.963 171.904 174.900 -0.055 0.000 1.381 67 G CA -1.188 43.918 45.100 0.011 0.000 0.853 67 G HN 0.140 nan 8.290 nan 0.000 0.545 68 P HA 0.141 nan 4.420 nan 0.000 0.261 68 P C 0.812 178.066 177.300 -0.077 0.000 1.183 68 P CA 0.149 63.241 63.100 -0.013 0.000 0.761 68 P CB 0.592 32.317 31.700 0.043 0.000 0.785 69 Q N 2.111 121.856 119.800 -0.091 0.000 2.488 69 Q HA -0.101 4.237 4.340 -0.002 0.000 0.211 69 Q C 0.536 176.435 176.000 -0.169 0.000 0.967 69 Q CA 1.216 56.937 55.803 -0.135 0.000 0.926 69 Q CB -0.133 28.531 28.738 -0.124 0.000 0.992 69 Q HN 0.615 nan 8.270 nan 0.000 0.506 70 D N -1.313 119.017 120.400 -0.116 0.000 2.501 70 D HA 0.044 4.683 4.640 -0.002 0.000 0.224 70 D C 0.783 177.042 176.300 -0.067 0.000 1.202 70 D CA -0.247 53.683 54.000 -0.118 0.000 0.829 70 D CB -0.524 40.232 40.800 -0.073 0.000 1.023 70 D HN 0.172 nan 8.370 nan 0.000 0.499 71 M N -0.476 119.108 119.600 -0.028 0.000 2.207 71 M HA 0.282 4.761 4.480 -0.002 0.000 0.311 71 M C -0.230 176.125 176.300 0.093 0.000 1.127 71 M CA -0.048 55.285 55.300 0.056 0.000 1.181 71 M CB 1.084 33.731 32.600 0.078 0.000 1.409 71 M HN -0.338 nan 8.290 nan 0.000 0.461 72 K N 1.752 122.189 120.400 0.062 0.000 2.118 72 K HA 0.661 4.980 4.320 -0.002 0.000 0.254 72 K C -1.040 175.460 176.600 -0.168 0.000 0.961 72 K CA -0.637 55.602 56.287 -0.079 0.000 0.876 72 K CB 2.074 34.435 32.500 -0.233 0.000 1.077 72 K HN 0.795 nan 8.250 nan 0.000 0.440 73 M N 2.413 121.810 119.600 -0.337 0.000 2.464 73 M HA 0.477 4.956 4.480 -0.002 0.000 0.308 73 M C -1.867 174.088 176.300 -0.575 0.000 1.127 73 M CA -0.639 54.443 55.300 -0.363 0.000 0.913 73 M CB 1.149 33.494 32.600 -0.425 0.000 1.689 73 M HN 0.477 nan 8.290 nan 0.000 0.445 74 F N 2.793 122.705 119.950 -0.065 0.000 2.539 74 F HA 0.498 5.024 4.527 -0.003 0.000 0.318 74 F C -0.523 174.998 175.800 -0.466 0.000 1.135 74 F CA -0.883 56.969 58.000 -0.246 0.000 0.915 74 F CB 1.756 40.746 39.000 -0.018 0.000 1.176 74 F HN 0.484 nan 8.300 nan 0.000 0.440 75 N N 4.028 122.447 118.700 -0.467 0.000 2.446 75 N HA 0.482 5.221 4.740 -0.002 0.000 0.265 75 N C -1.221 174.023 175.510 -0.443 0.000 0.975 75 N CA -0.243 52.592 53.050 -0.357 0.000 0.928 75 N CB 1.723 40.082 38.487 -0.213 0.000 1.160 75 N HN 0.290 nan 8.380 nan 0.000 0.495 76 F N -0.368 119.638 119.950 0.094 0.000 2.585 76 F HA 0.430 4.955 4.527 -0.003 0.000 0.350 76 F C 0.778 176.589 175.800 0.019 0.000 1.074 76 F CA -1.131 56.868 58.000 -0.002 0.000 1.032 76 F CB 0.631 39.506 39.000 -0.209 0.000 1.330 76 F HN -0.030 nan 8.300 nan 0.000 0.495 77 V N 1.560 121.603 119.914 0.215 0.000 2.415 77 V HA 0.396 4.515 4.120 -0.002 0.000 0.267 77 V C 0.720 176.877 176.094 0.104 0.000 1.042 77 V CA 1.125 63.502 62.300 0.128 0.000 1.000 77 V CB -0.074 31.805 31.823 0.094 0.000 1.015 77 V HN 1.033 nan 8.190 nan 0.000 0.478 78 G N 3.586 112.449 108.800 0.104 0.000 2.259 78 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.217 78 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.217 78 G C 0.224 175.203 174.900 0.132 0.000 1.001 78 G CA 0.244 45.398 45.100 0.090 0.000 0.627 78 G HN 1.569 nan 8.290 nan 0.000 0.501 79 c N -1.058 117.663 118.600 0.201 0.000 3.275 79 c HA 0.886 5.455 4.570 -0.002 0.000 0.340 79 c C -0.319 173.986 174.090 0.358 0.000 1.366 79 c CA 0.241 56.730 56.329 0.266 0.000 1.227 79 c CB 1.504 44.185 42.510 0.284 0.000 1.512 79 c HN 1.070 nan 8.230 nan 0.000 0.461 80 S N 0.015 115.928 115.700 0.355 0.000 2.569 80 S HA 0.841 5.310 4.470 -0.002 0.000 0.280 80 S C -1.134 173.723 174.600 0.427 0.000 1.111 80 S CA -0.532 57.862 58.200 0.323 0.000 0.887 80 S CB 1.832 65.116 63.200 0.141 0.000 1.095 80 S HN 1.009 nan 8.310 nan 0.000 0.476 81 V N 2.692 122.853 119.914 0.413 0.000 2.448 81 V HA 0.622 4.741 4.120 -0.002 0.000 0.295 81 V C -1.081 175.214 176.094 0.334 0.000 1.025 81 V CA -0.623 61.933 62.300 0.426 0.000 0.859 81 V CB 1.404 33.533 31.823 0.511 0.000 0.988 81 V HN 0.695 nan 8.190 nan 0.000 0.431 82 L N 5.123 126.597 121.223 0.418 0.000 2.376 82 L HA 0.914 5.253 4.340 -0.002 0.000 0.275 82 L C 0.521 177.668 176.870 0.462 0.000 0.987 82 L CA 1.335 56.337 54.840 0.270 0.000 0.828 82 L CB 1.189 43.332 42.059 0.141 0.000 1.249 82 L HN 0.958 nan 8.230 nan 0.000 0.409 83 G N 4.359 113.343 108.800 0.306 0.000 2.591 83 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.298 83 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.298 83 G C 0.275 175.418 174.900 0.406 0.000 1.195 83 G CA 0.448 45.779 45.100 0.385 0.000 0.989 83 G HN 0.731 nan 8.290 nan 0.000 0.551 84 N N 1.931 120.877 118.700 0.411 0.000 2.535 84 N HA 0.285 5.024 4.740 -0.002 0.000 0.294 84 N C -0.373 175.248 175.510 0.185 0.000 1.408 84 N CA 0.228 53.459 53.050 0.303 0.000 0.927 84 N CB 0.825 39.496 38.487 0.307 0.000 1.276 84 N HN 0.533 nan 8.380 nan 0.000 0.505 85 K N 0.616 121.169 120.400 0.254 0.000 2.371 85 K HA 0.416 4.735 4.320 -0.002 0.000 0.251 85 K C -0.977 175.627 176.600 0.006 0.000 0.934 85 K CA -0.858 55.493 56.287 0.107 0.000 0.798 85 K CB 2.656 35.249 32.500 0.155 0.000 1.204 85 K HN -0.074 nan 8.250 nan 0.000 0.427 86 L N 2.830 123.846 121.223 -0.346 0.000 2.309 86 L HA 0.576 4.915 4.340 -0.002 0.000 0.282 86 L C -1.641 174.898 176.870 -0.553 0.000 1.036 86 L CA -0.011 54.636 54.840 -0.323 0.000 0.806 86 L CB 0.424 42.228 42.059 -0.426 0.000 1.220 86 L HN 0.446 nan 8.230 nan 0.000 0.429 87 F N 5.565 125.537 119.950 0.036 0.000 2.547 87 F HA 0.609 5.134 4.527 -0.002 0.000 0.316 87 F C -0.298 175.545 175.800 0.073 0.000 1.121 87 F CA -0.516 57.523 58.000 0.066 0.000 0.911 87 F CB 1.642 40.715 39.000 0.122 0.000 1.179 87 F HN 0.232 nan 8.300 nan 0.000 0.443 88 I N 2.971 123.657 120.570 0.194 0.000 2.466 88 I HA 0.278 4.447 4.170 -0.002 0.000 0.289 88 I C -0.638 175.564 176.117 0.141 0.000 1.026 88 I CA -0.655 60.733 61.300 0.147 0.000 1.078 88 I CB 1.742 39.790 38.000 0.080 0.000 1.249 88 I HN 0.603 nan 8.210 nan 0.000 0.429 89 D N 5.096 125.573 120.400 0.127 0.000 2.723 89 D HA -0.214 4.425 4.640 -0.002 0.000 0.236 89 D C 0.312 176.693 176.300 0.134 0.000 1.138 89 D CA 0.885 54.949 54.000 0.107 0.000 0.676 89 D CB -0.565 40.284 40.800 0.082 0.000 1.069 89 D HN 0.730 nan 8.370 nan 0.000 0.430 90 Q N -2.142 117.761 119.800 0.172 0.000 2.481 90 Q HA -0.240 4.099 4.340 -0.002 0.000 0.272 90 Q C -0.604 175.574 176.000 0.296 0.000 1.157 90 Q CA 1.509 57.434 55.803 0.203 0.000 0.935 90 Q CB -0.707 28.114 28.738 0.138 0.000 1.338 90 Q HN 0.534 nan 8.270 nan 0.000 0.494 91 K N -0.139 120.457 120.400 0.327 0.000 2.397 91 K HA 0.369 4.688 4.320 -0.002 0.000 0.253 91 K C -0.937 175.825 176.600 0.271 0.000 0.932 91 K CA -1.087 55.379 56.287 0.298 0.000 0.795 91 K CB 1.384 33.979 32.500 0.158 0.000 1.159 91 K HN 0.099 nan 8.250 nan 0.000 0.424 92 Y N 2.536 122.874 120.300 0.063 0.000 2.620 92 Y HA -0.056 4.492 4.550 -0.004 0.000 0.330 92 Y C 0.467 176.205 175.900 -0.269 0.000 1.186 92 Y CA 0.463 58.333 58.100 -0.382 0.000 1.467 92 Y CB 0.494 38.758 38.460 -0.326 0.000 1.262 92 Y HN 0.414 nan 8.280 nan 0.000 0.550 93 V N 5.667 124.996 119.914 -0.975 0.000 2.743 93 V HA 0.245 4.364 4.120 -0.002 0.000 0.237 93 V C 0.083 175.540 176.094 -1.061 0.000 1.113 93 V CA 1.085 62.946 62.300 -0.731 0.000 1.141 93 V CB 0.015 31.583 31.823 -0.426 0.000 0.873 93 V HN 0.865 nan 8.190 nan 0.000 0.486 94 R N -0.874 118.850 120.500 -1.293 0.000 2.789 94 R HA 0.342 4.681 4.340 -0.002 0.000 0.279 94 R C -2.106 173.882 176.300 -0.521 0.000 1.010 94 R CA -0.888 54.687 56.100 -0.875 0.000 0.855 94 R CB 0.660 30.706 30.300 -0.424 0.000 1.312 94 R HN 0.012 nan 8.270 nan 0.000 0.479 95 D N 0.861 121.157 120.400 -0.173 0.000 2.302 95 D HA 0.302 4.940 4.640 -0.002 0.000 0.248 95 D C -0.198 176.010 176.300 -0.154 0.000 1.094 95 D CA -0.313 53.647 54.000 -0.068 0.000 0.897 95 D CB 0.977 41.781 40.800 0.007 0.000 1.200 95 D HN 0.235 nan 8.370 nan 0.000 0.429 96 L N 1.605 122.723 121.223 -0.175 0.000 2.456 96 L HA 0.150 4.489 4.340 -0.002 0.000 0.272 96 L C 1.360 178.129 176.870 -0.168 0.000 1.189 96 L CA 0.359 55.008 54.840 -0.317 0.000 0.846 96 L CB 0.381 42.082 42.059 -0.596 0.000 1.111 96 L HN 0.445 nan 8.230 nan 0.000 0.475 97 T N -0.646 113.815 114.554 -0.154 0.000 2.923 97 T HA 0.589 4.938 4.350 -0.002 0.000 0.281 97 T C 1.150 175.901 174.700 0.085 0.000 0.995 97 T CA -0.284 61.809 62.100 -0.012 0.000 0.985 97 T CB 1.232 70.086 68.868 -0.023 0.000 1.114 97 T HN 0.562 nan 8.240 nan 0.000 0.548 98 A N 0.586 123.493 122.820 0.144 0.000 1.940 98 A HA -0.082 4.237 4.320 -0.002 0.000 0.219 98 A C 2.322 179.993 177.584 0.145 0.000 1.176 98 A CA 1.654 53.807 52.037 0.192 0.000 0.631 98 A CB -0.946 18.119 19.000 0.109 0.000 0.814 98 A HN 0.910 nan 8.150 nan 0.000 0.446 99 K N -0.422 120.027 120.400 0.081 0.000 2.097 99 K HA -0.148 4.171 4.320 -0.002 0.000 0.206 99 K C 1.503 178.158 176.600 0.093 0.000 1.049 99 K CA 1.447 57.776 56.287 0.070 0.000 0.933 99 K CB -0.200 32.327 32.500 0.045 0.000 0.717 99 K HN 0.442 nan 8.250 nan 0.000 0.442 100 D N 0.044 120.475 120.400 0.052 0.000 2.117 100 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 100 D C 1.838 178.193 176.300 0.092 0.000 0.987 100 D CA 1.372 55.409 54.000 0.062 0.000 0.829 100 D CB -0.369 40.238 40.800 -0.322 0.000 0.961 100 D HN 0.374 nan 8.370 nan 0.000 0.460 101 H N 0.489 119.616 119.070 0.095 0.000 2.387 101 H HA 0.016 4.572 4.556 -0.001 0.000 0.299 101 H C 2.062 177.446 175.328 0.093 0.000 1.090 101 H CA 1.370 57.479 56.048 0.102 0.000 1.332 101 H CB 0.062 29.873 29.762 0.083 0.000 1.386 101 H HN 0.117 nan 8.280 nan 0.000 0.516 102 A N 0.947 123.882 122.820 0.191 0.000 1.933 102 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 102 A C 2.080 179.711 177.584 0.079 0.000 1.175 102 A CA 1.656 53.761 52.037 0.113 0.000 0.628 102 A CB -0.210 18.839 19.000 0.082 0.000 0.814 102 A HN 0.460 nan 8.150 nan 0.000 0.444 103 E N -0.345 119.906 120.200 0.085 0.000 2.150 103 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 103 E C 1.997 178.582 176.600 -0.025 0.000 0.985 103 E CA 1.118 57.513 56.400 -0.008 0.000 0.814 103 E CB -0.204 29.436 29.700 -0.100 0.000 0.752 103 E HN 0.428 nan 8.360 nan 0.000 0.466 104 V N 1.189 121.153 119.914 0.082 0.000 2.295 104 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 104 V C 2.327 178.443 176.094 0.037 0.000 1.049 104 V CA 1.659 63.995 62.300 0.062 0.000 1.024 104 V CB -0.384 31.491 31.823 0.086 0.000 0.648 104 V HN 0.164 nan 8.190 nan 0.000 0.447 105 Q N -0.126 119.702 119.800 0.046 0.000 2.119 105 Q HA -0.131 4.208 4.340 -0.002 0.000 0.201 105 Q C 2.338 178.349 176.000 0.019 0.000 0.972 105 Q CA 2.059 57.882 55.803 0.035 0.000 0.847 105 Q CB -0.846 27.925 28.738 0.054 0.000 0.903 105 Q HN 0.652 nan 8.270 nan 0.000 0.433 106 T N 0.093 114.656 114.554 0.015 0.000 2.746 106 T HA -0.119 4.230 4.350 -0.002 0.000 0.267 106 T C 1.361 176.038 174.700 -0.038 0.000 1.039 106 T CA 1.168 63.259 62.100 -0.016 0.000 1.142 106 T CB -0.408 68.445 68.868 -0.025 0.000 0.866 106 T HN 0.319 nan 8.240 nan 0.000 0.444 107 F N 2.085 121.938 119.950 -0.161 0.000 2.146 107 F HA -0.038 4.488 4.527 -0.001 0.000 0.298 107 F C 2.409 178.080 175.800 -0.215 0.000 1.096 107 F CA 1.202 59.085 58.000 -0.195 0.000 1.275 107 F CB -0.106 38.751 39.000 -0.239 0.000 1.008 107 F HN -0.067 nan 8.300 nan 0.000 0.480 108 R N 0.291 120.780 120.500 -0.018 0.000 2.081 108 R HA -0.164 4.175 4.340 -0.002 0.000 0.235 108 R C 2.073 178.290 176.300 -0.138 0.000 1.131 108 R CA 1.901 57.910 56.100 -0.152 0.000 0.960 108 R CB -0.551 29.725 30.300 -0.039 0.000 0.856 108 R HN 0.417 nan 8.270 nan 0.000 0.436 109 E N 0.504 120.649 120.200 -0.092 0.000 2.106 109 E HA -0.149 4.199 4.350 -0.002 0.000 0.192 109 E C 1.819 178.353 176.600 -0.109 0.000 0.984 109 E CA 0.979 57.339 56.400 -0.067 0.000 0.806 109 E CB 0.097 29.774 29.700 -0.038 0.000 0.750 109 E HN 0.270 nan 8.360 nan 0.000 0.458 110 K N 0.335 120.612 120.400 -0.204 0.000 2.103 110 K HA -0.044 4.274 4.320 -0.002 0.000 0.204 110 K C 2.058 178.511 176.600 -0.244 0.000 1.052 110 K CA 0.487 56.633 56.287 -0.234 0.000 0.945 110 K CB 0.098 32.401 32.500 -0.328 0.000 0.722 110 K HN 0.081 nan 8.250 nan 0.000 0.443 111 I N 1.387 121.721 120.570 -0.392 0.000 2.226 111 I HA -0.222 3.947 4.170 -0.002 0.000 0.245 111 I C 2.414 178.553 176.117 0.036 0.000 1.100 111 I CA 1.150 62.319 61.300 -0.218 0.000 1.374 111 I CB -1.085 36.733 38.000 -0.303 0.000 1.057 111 I HN 0.087 nan 8.210 nan 0.000 0.413 112 A N 0.794 123.610 122.820 -0.006 0.000 1.877 112 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 112 A C 2.587 180.199 177.584 0.046 0.000 1.186 112 A CA 2.073 54.138 52.037 0.045 0.000 0.620 112 A CB -0.857 18.159 19.000 0.027 0.000 0.822 112 A HN 0.415 nan 8.150 nan 0.000 0.443 113 A N -1.142 121.692 122.820 0.023 0.000 1.883 113 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 113 A C 2.062 179.691 177.584 0.075 0.000 1.186 113 A CA 1.802 53.857 52.037 0.031 0.000 0.624 113 A CB -0.816 18.189 19.000 0.008 0.000 0.822 113 A HN 0.726 nan 8.150 nan 0.000 0.444 114 F N 0.771 120.682 119.950 -0.066 0.000 2.161 114 F HA -0.139 4.387 4.527 -0.002 0.000 0.300 114 F C 2.056 177.859 175.800 0.005 0.000 1.089 114 F CA 2.108 60.078 58.000 -0.050 0.000 1.282 114 F CB -0.238 38.705 39.000 -0.095 0.000 1.010 114 F HN 0.266 nan 8.300 nan 0.000 0.485 115 E N 0.307 120.516 120.200 0.015 0.000 2.047 115 E HA -0.205 4.144 4.350 -0.002 0.000 0.191 115 E C 2.131 178.683 176.600 -0.080 0.000 0.987 115 E CA 1.473 57.849 56.400 -0.040 0.000 0.799 115 E CB -0.381 29.375 29.700 0.092 0.000 0.752 115 E HN 0.609 nan 8.360 nan 0.000 0.449 116 E N 0.055 120.233 120.200 -0.038 0.000 2.358 116 E HA -0.103 4.246 4.350 -0.002 0.000 0.195 116 E C 0.802 177.366 176.600 -0.060 0.000 1.010 116 E CA -0.070 56.308 56.400 -0.036 0.000 0.856 116 E CB 0.200 29.893 29.700 -0.010 0.000 0.795 116 E HN 0.210 nan 8.360 nan 0.000 0.504 139 P HA 0.298 nan 4.420 nan 0.000 0.267 139 P C -2.390 174.567 177.300 -0.572 0.000 1.200 139 P CA -0.601 61.774 63.100 -1.208 0.000 0.772 139 P CB -0.408 30.495 31.700 -1.328 0.000 0.855 140 P HA 0.207 nan 4.420 nan 0.000 0.272 140 P C -2.328 174.867 177.300 -0.175 0.000 1.223 140 P CA -1.232 61.651 63.100 -0.361 0.000 0.784 140 P CB -0.520 30.828 31.700 -0.587 0.000 0.923 141 P HA 0.320 nan 4.420 nan 0.000 0.278 141 P C -2.477 174.889 177.300 0.110 0.000 1.258 141 P CA -2.055 61.037 63.100 -0.013 0.000 0.811 141 P CB -0.446 31.218 31.700 -0.059 0.000 1.063 142 P HA 0.238 nan 4.420 nan 0.000 0.272 142 P C -2.486 174.574 177.300 -0.399 0.000 1.230 142 P CA -1.475 61.519 63.100 -0.177 0.000 0.788 142 P CB -1.256 30.346 31.700 -0.164 0.000 0.949 143 P HA -0.067 nan 4.420 nan 0.000 0.265 143 P C 1.306 178.116 177.300 -0.816 0.000 1.187 143 P CA 0.464 62.936 63.100 -1.046 0.000 0.766 143 P CB 0.055 30.492 31.700 -2.105 0.000 0.820 144 S N 2.492 117.866 115.700 -0.544 0.000 2.419 144 S HA -0.218 4.251 4.470 -0.002 0.000 0.235 144 S C 1.542 176.011 174.600 -0.219 0.000 1.019 144 S CA 1.209 59.232 58.200 -0.295 0.000 0.982 144 S CB -1.345 61.755 63.200 -0.166 0.000 0.789 144 S HN 0.518 nan 8.310 nan 0.000 0.490 145 F N 0.454 120.314 119.950 -0.150 0.000 2.641 145 F HA 0.292 4.817 4.527 -0.003 0.000 0.298 145 F C 1.949 177.679 175.800 -0.117 0.000 1.146 145 F CA -1.200 56.721 58.000 -0.132 0.000 1.464 145 F CB -1.686 37.228 39.000 -0.143 0.000 1.101 145 F HN 0.220 nan 8.300 nan 0.000 0.585 146 c N 0.567 119.161 118.600 -0.010 0.000 2.472 146 c HA 0.086 4.654 4.570 -0.002 0.000 0.278 146 c C 1.094 175.201 174.090 0.028 0.000 1.447 146 c CA 0.622 56.986 56.329 0.058 0.000 1.773 146 c CB -1.662 40.799 42.510 -0.081 0.000 1.793 146 c HN 0.424 nan 8.230 nan 0.000 0.544 147 T N 0.318 114.869 114.554 -0.006 0.000 2.767 147 T HA 0.508 4.856 4.350 -0.002 0.000 0.284 147 T C -0.056 174.645 174.700 0.000 0.000 0.973 147 T CA 0.229 62.324 62.100 -0.008 0.000 0.996 147 T CB 1.295 70.144 68.868 -0.032 0.000 0.927 147 T HN 0.191 nan 8.240 nan 0.000 0.456 148 V N 0.000 119.914 119.914 0.001 0.000 2.409 148 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 148 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 148 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 148 V HN 0.000 nan 8.190 nan 0.000 0.556