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 2awf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLVPRGSLLL RRQLAELNKN PVEGFSAGLI DDNDLYRWEV LIIGPPDTLY DATA SEQUENCE EGGVFKAHLT FPKDYPLRPP KMKFITEIWH PNVDKNGDVC ISILHEPXXX DATA SEQUENCE XXXXXXPEER WLPIHTVETI MISVISMLAD P 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 L N 2.688 123.915 121.223 0.007 0.000 2.265 2 L HA 0.566 4.908 4.340 0.003 0.000 0.289 2 L C 0.337 177.215 176.870 0.013 0.000 1.033 2 L CA -0.757 54.088 54.840 0.008 0.000 0.814 2 L CB 1.692 43.752 42.059 0.003 0.000 1.203 2 L HN 0.340 nan 8.230 nan 0.000 0.423 3 V N 6.839 126.768 119.914 0.024 0.000 2.432 3 V HA 0.291 4.413 4.120 0.003 0.000 0.271 3 V C -1.716 174.408 176.094 0.050 0.000 1.046 3 V CA -1.472 60.853 62.300 0.041 0.000 0.945 3 V CB 0.557 32.408 31.823 0.047 0.000 0.992 3 V HN 0.699 nan 8.190 nan 0.000 0.471 4 P HA 0.123 nan 4.420 nan 0.000 0.266 4 P C 0.718 178.103 177.300 0.141 0.000 1.195 4 P CA -0.283 62.853 63.100 0.061 0.000 0.768 4 P CB 0.658 32.351 31.700 -0.011 0.000 0.838 5 R N 2.869 123.442 120.500 0.121 0.000 2.081 5 R HA -0.085 4.257 4.340 0.003 0.000 0.235 5 R C 1.986 178.378 176.300 0.153 0.000 1.131 5 R CA 2.166 58.333 56.100 0.111 0.000 0.960 5 R CB -1.246 29.102 30.300 0.080 0.000 0.856 5 R HN 0.645 nan 8.270 nan 0.000 0.436 6 G N -0.948 108.007 108.800 0.258 0.000 2.776 6 G HA2 -0.102 3.860 3.960 0.003 0.000 0.209 6 G HA3 -0.102 3.860 3.960 0.003 0.000 0.209 6 G C 1.075 176.076 174.900 0.169 0.000 1.145 6 G CA 0.460 45.718 45.100 0.265 0.000 0.791 6 G HN 0.343 nan 8.290 nan 0.000 0.530 7 S N 0.173 115.985 115.700 0.186 0.000 2.368 7 S HA -0.052 4.420 4.470 0.003 0.000 0.225 7 S C 2.229 176.856 174.600 0.044 0.000 1.030 7 S CA 0.627 58.891 58.200 0.107 0.000 0.999 7 S CB -0.163 63.123 63.200 0.143 0.000 0.844 7 S HN 0.369 nan 8.310 nan 0.000 0.459 8 L N 1.063 122.319 121.223 0.056 0.000 2.056 8 L HA -0.061 4.281 4.340 0.003 0.000 0.207 8 L C 2.250 179.141 176.870 0.035 0.000 1.078 8 L CA 0.903 55.765 54.840 0.038 0.000 0.749 8 L CB -0.376 41.705 42.059 0.036 0.000 0.901 8 L HN 0.305 nan 8.230 nan 0.000 0.433 9 L N -0.670 120.581 121.223 0.047 0.000 1.989 9 L HA -0.281 4.061 4.340 0.003 0.000 0.211 9 L C 2.534 179.434 176.870 0.050 0.000 1.071 9 L CA 1.678 56.554 54.840 0.061 0.000 0.749 9 L CB -0.659 41.461 42.059 0.102 0.000 0.890 9 L HN 0.323 nan 8.230 nan 0.000 0.431 10 L N -0.800 120.414 121.223 -0.015 0.000 2.046 10 L HA -0.227 4.115 4.340 0.003 0.000 0.208 10 L C 2.862 179.763 176.870 0.052 0.000 1.077 10 L CA 1.238 56.024 54.840 -0.091 0.000 0.747 10 L CB -0.477 41.378 42.059 -0.340 0.000 0.896 10 L HN 0.231 nan 8.230 nan 0.000 0.432 11 R N -0.349 120.159 120.500 0.013 0.000 2.081 11 R HA -0.153 4.189 4.340 0.003 0.000 0.235 11 R C 2.472 178.791 176.300 0.030 0.000 1.131 11 R CA 1.372 57.477 56.100 0.009 0.000 0.960 11 R CB -0.166 30.134 30.300 0.001 0.000 0.856 11 R HN 0.327 nan 8.270 nan 0.000 0.436 12 R N 0.240 120.765 120.500 0.042 0.000 2.066 12 R HA -0.132 4.210 4.340 0.003 0.000 0.232 12 R C 2.411 178.757 176.300 0.076 0.000 1.131 12 R CA 1.491 57.619 56.100 0.047 0.000 0.955 12 R CB -0.154 30.171 30.300 0.042 0.000 0.851 12 R HN 0.332 nan 8.270 nan 0.000 0.432 13 Q N 0.296 120.164 119.800 0.114 0.000 2.061 13 Q HA -0.207 4.135 4.340 0.003 0.000 0.204 13 Q C 2.170 178.317 176.000 0.245 0.000 0.984 13 Q CA 1.320 57.232 55.803 0.182 0.000 0.846 13 Q CB -0.207 28.648 28.738 0.195 0.000 0.902 13 Q HN 0.175 nan 8.270 nan 0.000 0.421 14 L N 0.650 122.018 121.223 0.241 0.000 2.012 14 L HA -0.179 4.163 4.340 0.003 0.000 0.210 14 L C 2.203 179.082 176.870 0.016 0.000 1.073 14 L CA 2.168 57.045 54.840 0.061 0.000 0.748 14 L CB -0.825 41.127 42.059 -0.179 0.000 0.891 14 L HN 0.150 nan 8.230 nan 0.000 0.431 15 A N -1.096 121.734 122.820 0.016 0.000 1.902 15 A HA -0.229 4.093 4.320 0.003 0.000 0.217 15 A C 2.185 179.783 177.584 0.024 0.000 1.181 15 A CA 1.745 53.785 52.037 0.005 0.000 0.623 15 A CB -0.639 18.362 19.000 0.003 0.000 0.818 15 A HN 0.565 nan 8.150 nan 0.000 0.443 16 E N -0.192 120.038 120.200 0.050 0.000 2.058 16 E HA -0.174 4.178 4.350 0.003 0.000 0.194 16 E C 1.955 178.589 176.600 0.058 0.000 0.997 16 E CA 1.280 57.712 56.400 0.054 0.000 0.801 16 E CB -0.300 29.442 29.700 0.069 0.000 0.746 16 E HN 0.621 nan 8.360 nan 0.000 0.450 17 L N 1.081 122.359 121.223 0.092 0.000 2.042 17 L HA -0.220 4.122 4.340 0.003 0.000 0.210 17 L C 2.114 178.997 176.870 0.021 0.000 1.076 17 L CA 0.829 55.723 54.840 0.090 0.000 0.749 17 L CB -0.414 41.758 42.059 0.189 0.000 0.893 17 L HN 0.168 nan 8.230 nan 0.000 0.432 18 N N 0.215 118.918 118.700 0.006 0.000 2.309 18 N HA -0.148 4.594 4.740 0.003 0.000 0.182 18 N C 1.636 177.133 175.510 -0.022 0.000 1.018 18 N CA 1.184 54.219 53.050 -0.023 0.000 0.876 18 N CB -0.016 38.449 38.487 -0.036 0.000 0.972 18 N HN 0.375 nan 8.380 nan 0.000 0.434 19 K N 0.050 120.444 120.400 -0.010 0.000 2.379 19 K HA 0.173 4.495 4.320 0.003 0.000 0.194 19 K C -0.086 176.508 176.600 -0.010 0.000 1.031 19 K CA 0.290 56.571 56.287 -0.009 0.000 1.037 19 K CB 0.441 32.940 32.500 -0.002 0.000 0.824 19 K HN 0.108 nan 8.250 nan 0.000 0.516 20 N N 2.113 120.807 118.700 -0.011 0.000 2.813 20 N HA 0.167 4.909 4.740 0.003 0.000 0.282 20 N C -2.799 172.681 175.510 -0.050 0.000 1.748 20 N CA -0.941 52.098 53.050 -0.017 0.000 0.860 20 N CB 1.249 39.738 38.487 0.003 0.000 1.204 20 N HN 0.052 nan 8.380 nan 0.000 0.490 21 P HA 0.089 nan 4.420 nan 0.000 0.269 21 P C -0.027 177.177 177.300 -0.160 0.000 1.209 21 P CA -0.039 62.985 63.100 -0.127 0.000 0.776 21 P CB 1.461 33.102 31.700 -0.098 0.000 0.876 22 V N 2.183 121.919 119.914 -0.296 0.000 2.715 22 V HA 0.199 4.321 4.120 0.003 0.000 0.310 22 V C 0.597 176.539 176.094 -0.253 0.000 1.054 22 V CA -0.869 61.252 62.300 -0.299 0.000 0.928 22 V CB 1.609 33.147 31.823 -0.476 0.000 1.007 22 V HN 0.629 nan 8.190 nan 0.000 0.437 23 E N 2.460 122.593 120.200 -0.112 0.000 2.415 23 E HA 0.340 4.692 4.350 0.003 0.000 0.263 23 E C 1.084 177.687 176.600 0.005 0.000 0.995 23 E CA 0.986 57.361 56.400 -0.043 0.000 0.915 23 E CB 0.460 30.161 29.700 0.003 0.000 0.951 23 E HN 1.045 nan 8.360 nan 0.000 0.449 24 G N 3.693 112.517 108.800 0.040 0.000 2.195 24 G HA2 -0.274 3.688 3.960 0.003 0.000 0.246 24 G HA3 -0.274 3.688 3.960 0.003 0.000 0.246 24 G C -0.258 174.803 174.900 0.267 0.000 0.984 24 G CA 0.254 45.440 45.100 0.144 0.000 0.633 24 G HN 0.737 nan 8.290 nan 0.000 0.525 25 F N -0.184 119.804 119.950 0.064 0.000 2.678 25 F HA 0.795 5.324 4.527 0.003 0.000 0.308 25 F C -0.679 175.159 175.800 0.063 0.000 1.118 25 F CA -0.774 57.268 58.000 0.070 0.000 0.959 25 F CB 1.046 40.087 39.000 0.069 0.000 1.305 25 F HN 0.218 nan 8.300 nan 0.000 0.443 26 S N 1.486 117.326 115.700 0.233 0.000 2.526 26 S HA 0.952 5.424 4.470 0.003 0.000 0.293 26 S C -0.910 173.886 174.600 0.326 0.000 1.092 26 S CA -0.517 57.763 58.200 0.132 0.000 0.980 26 S CB 1.691 64.929 63.200 0.064 0.000 1.048 26 S HN 1.114 nan 8.310 nan 0.000 0.483 27 A N 1.317 124.310 122.820 0.287 0.000 2.371 27 A HA 0.989 5.311 4.320 0.003 0.000 0.311 27 A C 0.020 177.640 177.584 0.059 0.000 1.068 27 A CA -0.553 51.677 52.037 0.322 0.000 0.744 27 A CB 1.530 20.881 19.000 0.585 0.000 1.239 27 A HN 1.183 nan 8.150 nan 0.000 0.435 28 G N 0.047 108.811 108.800 -0.061 0.000 2.600 28 G HA2 0.538 4.500 3.960 0.003 0.000 0.293 28 G HA3 0.538 4.500 3.960 0.003 0.000 0.293 28 G C -1.254 173.389 174.900 -0.428 0.000 1.408 28 G CA -0.846 44.066 45.100 -0.313 0.000 0.782 28 G HN 0.748 nan 8.290 nan 0.000 0.482 29 L N 0.897 121.834 121.223 -0.477 0.000 2.397 29 L HA 0.319 4.661 4.340 0.003 0.000 0.271 29 L C 1.475 178.247 176.870 -0.164 0.000 1.148 29 L CA -0.575 54.044 54.840 -0.367 0.000 0.825 29 L CB 1.215 43.074 42.059 -0.333 0.000 1.117 29 L HN 0.485 nan 8.230 nan 0.000 0.456 30 I N 0.423 120.931 120.570 -0.103 0.000 2.315 30 I HA -0.119 4.053 4.170 0.003 0.000 0.248 30 I C 0.420 176.502 176.117 -0.057 0.000 1.117 30 I CA 1.314 62.572 61.300 -0.070 0.000 1.404 30 I CB 0.013 37.948 38.000 -0.109 0.000 1.071 30 I HN 0.672 nan 8.210 nan 0.000 0.419 31 D N -0.363 120.000 120.400 -0.061 0.000 2.855 31 D HA 0.087 4.729 4.640 0.003 0.000 0.241 31 D C 0.104 176.373 176.300 -0.052 0.000 1.277 31 D CA -0.444 53.530 54.000 -0.043 0.000 0.918 31 D CB 1.222 42.008 40.800 -0.022 0.000 1.462 31 D HN -0.089 nan 8.370 nan 0.000 0.559 32 D N 2.217 122.584 120.400 -0.055 0.000 2.265 32 D HA -0.143 4.499 4.640 0.003 0.000 0.208 32 D C 1.019 177.298 176.300 -0.036 0.000 0.977 32 D CA 0.601 54.564 54.000 -0.061 0.000 0.871 32 D CB 0.251 41.018 40.800 -0.054 0.000 0.925 32 D HN 0.415 nan 8.370 nan 0.000 0.485 33 N N 0.652 119.342 118.700 -0.016 0.000 2.512 33 N HA -0.086 4.656 4.740 0.003 0.000 0.183 33 N C -0.110 175.415 175.510 0.026 0.000 1.073 33 N CA 0.671 53.723 53.050 0.003 0.000 0.911 33 N CB 0.292 38.782 38.487 0.005 0.000 0.964 33 N HN 0.159 nan 8.380 nan 0.000 0.447 34 D N -0.065 120.352 120.400 0.028 0.000 2.402 34 D HA 0.209 4.851 4.640 0.003 0.000 0.252 34 D C 0.552 176.914 176.300 0.104 0.000 1.294 34 D CA -0.341 53.711 54.000 0.087 0.000 0.948 34 D CB 0.870 41.719 40.800 0.081 0.000 1.202 34 D HN -0.135 nan 8.370 nan 0.000 0.561 35 L N 2.782 124.099 121.223 0.156 0.000 2.478 35 L HA -0.020 4.322 4.340 0.003 0.000 0.223 35 L C 0.960 177.893 176.870 0.104 0.000 1.140 35 L CA 0.604 55.482 54.840 0.063 0.000 0.842 35 L CB -0.062 41.986 42.059 -0.018 0.000 0.953 35 L HN 0.479 nan 8.230 nan 0.000 0.452 36 Y N -0.800 119.617 120.300 0.195 0.000 2.500 36 Y HA 0.155 4.707 4.550 0.003 0.000 0.270 36 Y C 0.822 176.931 175.900 0.347 0.000 1.134 36 Y CA -0.025 58.217 58.100 0.236 0.000 1.293 36 Y CB 0.310 38.844 38.460 0.123 0.000 1.063 36 Y HN -0.078 nan 8.280 nan 0.000 0.534 37 R N -0.034 120.715 120.500 0.415 0.000 2.352 37 R HA 0.175 4.517 4.340 0.003 0.000 0.304 37 R C -1.701 174.785 176.300 0.310 0.000 1.104 37 R CA -0.450 55.806 56.100 0.259 0.000 0.991 37 R CB 0.523 30.870 30.300 0.078 0.000 1.140 37 R HN 0.022 nan 8.270 nan 0.000 0.540 38 W N 1.914 123.210 121.300 -0.005 0.000 2.509 38 W HA 0.300 4.964 4.660 0.007 0.000 0.351 38 W C 0.446 176.946 176.519 -0.033 0.000 1.107 38 W CA -0.869 56.481 57.345 0.009 0.000 1.264 38 W CB 1.008 30.532 29.460 0.107 0.000 1.312 38 W HN 0.423 nan 8.180 nan 0.000 0.608 39 E N -0.169 120.174 120.200 0.238 0.000 2.256 39 E HA 0.742 5.095 4.350 0.003 0.000 0.267 39 E C -1.733 174.999 176.600 0.220 0.000 0.892 39 E CA -0.984 55.555 56.400 0.232 0.000 0.775 39 E CB 2.156 31.981 29.700 0.209 0.000 1.207 39 E HN 0.107 nan 8.360 nan 0.000 0.420 40 V N 3.246 123.261 119.914 0.169 0.000 2.588 40 V HA 0.319 4.441 4.120 0.003 0.000 0.304 40 V C -0.468 175.712 176.094 0.144 0.000 1.042 40 V CA -0.789 61.608 62.300 0.162 0.000 0.877 40 V CB 1.468 33.310 31.823 0.031 0.000 0.996 40 V HN 0.629 nan 8.190 nan 0.000 0.425 41 L N 5.886 127.229 121.223 0.200 0.000 2.295 41 L HA 0.650 4.992 4.340 0.003 0.000 0.285 41 L C -0.704 176.316 176.870 0.250 0.000 1.035 41 L CA -0.352 54.603 54.840 0.191 0.000 0.806 41 L CB 1.489 43.638 42.059 0.151 0.000 1.214 41 L HN 0.462 nan 8.230 nan 0.000 0.426 42 I N 3.971 124.705 120.570 0.273 0.000 2.466 42 I HA 0.382 4.554 4.170 0.003 0.000 0.289 42 I C -0.246 176.075 176.117 0.340 0.000 1.026 42 I CA -0.457 61.026 61.300 0.306 0.000 1.078 42 I CB 2.492 40.664 38.000 0.287 0.000 1.249 42 I HN 0.452 nan 8.210 nan 0.000 0.429 43 I N 4.957 125.689 120.570 0.271 0.000 2.371 43 I HA 0.229 4.401 4.170 0.003 0.000 0.290 43 I C 1.120 177.410 176.117 0.289 0.000 1.028 43 I CA -0.219 61.225 61.300 0.240 0.000 1.345 43 I CB 0.978 39.077 38.000 0.165 0.000 1.407 43 I HN 0.662 nan 8.210 nan 0.000 0.501 44 G N 7.389 116.420 108.800 0.386 0.000 2.313 44 G HA2 0.219 4.181 3.960 0.003 0.000 0.250 44 G HA3 0.219 4.181 3.960 0.003 0.000 0.250 44 G C -2.579 172.485 174.900 0.274 0.000 1.281 44 G CA -0.629 44.726 45.100 0.424 0.000 0.917 44 G HN 0.340 nan 8.290 nan 0.000 0.501 45 P HA 0.155 nan 4.420 nan 0.000 0.271 45 P C -2.142 175.255 177.300 0.162 0.000 1.218 45 P CA -1.132 62.073 63.100 0.176 0.000 0.780 45 P CB 0.490 32.285 31.700 0.159 0.000 0.901 46 P HA -0.076 nan 4.420 nan 0.000 0.268 46 P C 0.110 177.461 177.300 0.084 0.000 1.208 46 P CA 0.622 63.778 63.100 0.092 0.000 0.777 46 P CB 0.125 31.868 31.700 0.071 0.000 0.875 47 D N -0.829 119.609 120.400 0.064 0.000 2.751 47 D HA -0.150 4.492 4.640 0.003 0.000 0.233 47 D C -0.443 175.889 176.300 0.054 0.000 1.149 47 D CA 1.665 55.694 54.000 0.048 0.000 0.682 47 D CB -1.320 39.504 40.800 0.041 0.000 1.068 47 D HN 0.625 nan 8.370 nan 0.000 0.429 48 T N -4.670 109.925 114.554 0.068 0.000 2.907 48 T HA 0.407 4.759 4.350 0.003 0.000 0.290 48 T C 1.398 176.069 174.700 -0.048 0.000 1.066 48 T CA -0.776 61.357 62.100 0.055 0.000 1.012 48 T CB 1.268 70.250 68.868 0.190 0.000 1.184 48 T HN -0.055 nan 8.240 nan 0.000 0.522 49 L N 0.042 121.135 121.223 -0.217 0.000 2.230 49 L HA -0.178 4.164 4.340 0.003 0.000 0.217 49 L C 1.200 177.801 176.870 -0.448 0.000 1.090 49 L CA 2.184 56.755 54.840 -0.449 0.000 0.771 49 L CB -0.709 40.862 42.059 -0.814 0.000 0.892 49 L HN 0.835 nan 8.230 nan 0.000 0.438 50 Y N -1.018 119.362 120.300 0.133 0.000 2.467 50 Y HA 0.179 4.731 4.550 0.003 0.000 0.250 50 Y C 1.170 177.196 175.900 0.211 0.000 1.155 50 Y CA -0.615 57.616 58.100 0.219 0.000 1.249 50 Y CB 0.139 38.713 38.460 0.191 0.000 1.146 50 Y HN 0.201 nan 8.280 nan 0.000 0.524 51 E N 0.762 121.087 120.200 0.208 0.000 2.442 51 E HA 0.221 4.573 4.350 0.003 0.000 0.262 51 E C 1.319 177.994 176.600 0.124 0.000 1.004 51 E CA 1.171 57.666 56.400 0.159 0.000 0.928 51 E CB 0.280 30.038 29.700 0.095 0.000 0.937 51 E HN 0.548 nan 8.360 nan 0.000 0.446 52 G N 2.651 111.513 108.800 0.104 0.000 2.304 52 G HA2 -0.279 3.683 3.960 0.003 0.000 0.252 52 G HA3 -0.279 3.683 3.960 0.003 0.000 0.252 52 G C 0.501 175.421 174.900 0.035 0.000 1.014 52 G CA 0.073 45.209 45.100 0.060 0.000 0.619 52 G HN 0.912 nan 8.290 nan 0.000 0.525 53 G N -0.923 107.926 108.800 0.082 0.000 2.539 53 G HA2 0.637 4.599 3.960 0.003 0.000 0.258 53 G HA3 0.637 4.599 3.960 0.003 0.000 0.258 53 G C -0.516 174.259 174.900 -0.208 0.000 1.202 53 G CA 0.427 45.464 45.100 -0.105 0.000 0.851 53 G HN 1.394 nan 8.290 nan 0.000 0.556 54 V N 1.095 120.646 119.914 -0.606 0.000 2.808 54 V HA 0.816 4.938 4.120 0.003 0.000 0.308 54 V C -1.672 174.045 176.094 -0.629 0.000 1.099 54 V CA -1.002 61.093 62.300 -0.341 0.000 0.920 54 V CB 1.561 33.316 31.823 -0.113 0.000 1.014 54 V HN 0.594 nan 8.190 nan 0.000 0.425 55 F N 4.531 124.554 119.950 0.122 0.000 2.569 55 F HA 0.602 5.132 4.527 0.005 0.000 0.312 55 F C -0.133 175.764 175.800 0.161 0.000 1.109 55 F CA -0.675 57.423 58.000 0.163 0.000 0.919 55 F CB 2.188 41.330 39.000 0.236 0.000 1.211 55 F HN 0.372 nan 8.300 nan 0.000 0.446 56 K N 2.141 122.713 120.400 0.287 0.000 2.185 56 K HA 0.878 5.200 4.320 0.003 0.000 0.269 56 K C -1.140 175.508 176.600 0.078 0.000 0.987 56 K CA -0.415 55.962 56.287 0.150 0.000 0.865 56 K CB 1.352 33.898 32.500 0.076 0.000 1.090 56 K HN 0.820 nan 8.250 nan 0.000 0.450 57 A N 3.578 126.361 122.820 -0.062 0.000 2.423 57 A HA 0.453 4.775 4.320 0.003 0.000 0.304 57 A C -1.476 176.064 177.584 -0.072 0.000 1.104 57 A CA -0.696 51.172 52.037 -0.282 0.000 0.757 57 A CB 0.760 19.304 19.000 -0.761 0.000 1.313 57 A HN 0.908 nan 8.150 nan 0.000 0.423 58 H N -0.110 118.863 119.070 -0.161 0.000 2.457 58 H HA 0.532 5.090 4.556 0.003 0.000 0.335 58 H C -1.353 173.869 175.328 -0.176 0.000 1.115 58 H CA -0.660 55.330 56.048 -0.097 0.000 1.219 58 H CB 1.894 31.622 29.762 -0.058 0.000 1.471 58 H HN 0.432 nan 8.280 nan 0.000 0.491 59 L N 3.226 124.428 121.223 -0.035 0.000 2.342 59 L HA 0.313 4.655 4.340 0.003 0.000 0.276 59 L C -0.751 175.905 176.870 -0.357 0.000 0.997 59 L CA -0.161 54.498 54.840 -0.301 0.000 0.838 59 L CB 1.443 43.277 42.059 -0.375 0.000 1.224 59 L HN 0.554 nan 8.230 nan 0.000 0.416 60 T N 5.635 119.934 114.554 -0.424 0.000 2.791 60 T HA 0.507 4.859 4.350 0.003 0.000 0.288 60 T C -0.547 173.929 174.700 -0.373 0.000 0.999 60 T CA -0.038 61.915 62.100 -0.244 0.000 0.952 60 T CB 0.215 69.017 68.868 -0.110 0.000 0.938 60 T HN 0.190 nan 8.240 nan 0.000 0.444 61 F N 5.220 125.063 119.950 -0.178 0.000 2.396 61 F HA 0.392 4.919 4.527 0.001 0.000 0.343 61 F C -1.598 174.241 175.800 0.065 0.000 1.104 61 F CA -2.422 55.453 58.000 -0.209 0.000 1.161 61 F CB 0.736 39.434 39.000 -0.505 0.000 1.146 61 F HN 0.299 nan 8.300 nan 0.000 0.522 62 P HA 0.052 nan 4.420 nan 0.000 0.275 62 P C 0.094 177.535 177.300 0.236 0.000 1.227 62 P CA -0.424 62.762 63.100 0.143 0.000 0.781 62 P CB 0.968 32.709 31.700 0.068 0.000 0.906 63 K N 1.615 122.038 120.400 0.038 0.000 2.362 63 K HA -0.135 4.187 4.320 0.003 0.000 0.202 63 K C 0.808 177.454 176.600 0.076 0.000 1.045 63 K CA 1.340 57.565 56.287 -0.103 0.000 0.936 63 K CB -0.520 31.855 32.500 -0.208 0.000 0.747 63 K HN 0.621 nan 8.250 nan 0.000 0.467 64 D N -1.290 119.185 120.400 0.126 0.000 2.395 64 D HA -0.089 4.553 4.640 0.003 0.000 0.226 64 D C 0.286 176.709 176.300 0.204 0.000 1.146 64 D CA -0.653 53.428 54.000 0.135 0.000 0.830 64 D CB -0.840 40.004 40.800 0.074 0.000 0.958 64 D HN 0.067 nan 8.370 nan 0.000 0.501 65 Y N 2.896 123.302 120.300 0.178 0.000 2.702 65 Y HA 0.131 4.683 4.550 0.003 0.000 0.336 65 Y C -1.431 174.574 175.900 0.175 0.000 1.235 65 Y CA -1.229 56.989 58.100 0.196 0.000 1.492 65 Y CB 0.914 39.523 38.460 0.247 0.000 1.308 65 Y HN -0.136 nan 8.280 nan 0.000 0.589 66 P HA 0.068 nan 4.420 nan 0.000 0.258 66 P C 0.711 178.047 177.300 0.060 0.000 1.416 66 P CA 0.546 63.211 63.100 -0.725 0.000 0.927 66 P CB 0.123 31.350 31.700 -0.789 0.000 1.444 67 L N -0.872 120.405 121.223 0.090 0.000 2.179 67 L HA 0.025 4.367 4.340 0.003 0.000 0.208 67 L C 1.469 178.490 176.870 0.252 0.000 1.096 67 L CA 0.901 55.841 54.840 0.167 0.000 0.779 67 L CB -0.201 41.908 42.059 0.084 0.000 0.922 67 L HN -0.061 nan 8.230 nan 0.000 0.443 68 R N 0.264 120.846 120.500 0.137 0.000 2.664 68 R HA 0.372 4.714 4.340 0.003 0.000 0.286 68 R C -2.416 173.621 176.300 -0.438 0.000 0.967 68 R CA -1.995 54.067 56.100 -0.062 0.000 0.933 68 R CB 1.286 31.569 30.300 -0.027 0.000 1.146 68 R HN -0.176 nan 8.270 nan 0.000 0.468 69 P HA 0.166 nan 4.420 nan 0.000 0.276 69 P C -2.557 174.288 177.300 -0.758 0.000 1.244 69 P CA -1.537 60.648 63.100 -1.525 0.000 0.801 69 P CB 0.315 31.260 31.700 -1.258 0.000 1.006 70 P HA 0.235 nan 4.420 nan 0.000 0.274 70 P C -0.496 176.453 177.300 -0.584 0.000 1.246 70 P CA -0.073 62.550 63.100 -0.795 0.000 0.795 70 P CB 0.817 31.652 31.700 -1.442 0.000 1.006 71 K N 0.667 120.785 120.400 -0.470 0.000 2.138 71 K HA 0.577 4.899 4.320 0.003 0.000 0.263 71 K C -0.113 176.278 176.600 -0.349 0.000 0.965 71 K CA -0.703 55.377 56.287 -0.345 0.000 0.868 71 K CB 1.422 33.785 32.500 -0.229 0.000 1.083 71 K HN 0.468 nan 8.250 nan 0.000 0.443 72 M N 2.552 121.970 119.600 -0.304 0.000 2.393 72 M HA 0.329 4.811 4.480 0.003 0.000 0.316 72 M C -1.538 174.618 176.300 -0.239 0.000 1.087 72 M CA -0.511 54.604 55.300 -0.309 0.000 0.937 72 M CB 1.359 33.738 32.600 -0.368 0.000 1.668 72 M HN 0.398 nan 8.290 nan 0.000 0.438 73 K N 4.464 124.728 120.400 -0.228 0.000 2.541 73 K HA 0.372 4.694 4.320 0.003 0.000 0.250 73 K C -1.898 174.583 176.600 -0.200 0.000 0.950 73 K CA -0.461 55.740 56.287 -0.144 0.000 0.805 73 K CB 1.314 33.774 32.500 -0.066 0.000 1.166 73 K HN 0.640 nan 8.250 nan 0.000 0.430 74 F N 4.804 124.689 119.950 -0.107 0.000 2.495 74 F HA 0.042 4.570 4.527 0.002 0.000 0.365 74 F C 1.596 177.342 175.800 -0.089 0.000 1.090 74 F CA -0.295 57.651 58.000 -0.090 0.000 1.235 74 F CB 0.525 39.473 39.000 -0.087 0.000 1.119 74 F HN 0.460 nan 8.300 nan 0.000 0.562 75 I N 0.480 121.083 120.570 0.054 0.000 2.685 75 I HA -0.036 4.136 4.170 0.003 0.000 0.251 75 I C 1.092 177.258 176.117 0.082 0.000 1.102 75 I CA 0.637 61.918 61.300 -0.030 0.000 1.442 75 I CB -1.279 36.587 38.000 -0.223 0.000 1.194 75 I HN 0.346 nan 8.210 nan 0.000 0.448 76 T N 3.528 118.178 114.554 0.159 0.000 2.905 76 T HA -0.069 4.283 4.350 0.003 0.000 0.299 76 T C 0.515 175.361 174.700 0.242 0.000 1.024 76 T CA 0.068 62.289 62.100 0.203 0.000 1.151 76 T CB 0.191 69.222 68.868 0.271 0.000 0.987 76 T HN 0.233 nan 8.240 nan 0.000 0.535 77 E N 2.476 122.782 120.200 0.176 0.000 2.452 77 E HA 0.272 4.624 4.350 0.003 0.000 0.261 77 E C -0.511 176.230 176.600 0.234 0.000 0.987 77 E CA -0.039 56.459 56.400 0.162 0.000 0.926 77 E CB 0.369 30.146 29.700 0.129 0.000 0.934 77 E HN 0.590 nan 8.360 nan 0.000 0.452 78 I N 4.131 124.770 120.570 0.116 0.000 2.842 78 I HA 0.340 4.512 4.170 0.003 0.000 0.297 78 I C -1.990 174.176 176.117 0.081 0.000 1.380 78 I CA -0.904 60.421 61.300 0.043 0.000 1.018 78 I CB 1.279 38.943 38.000 -0.561 0.000 1.311 78 I HN 0.777 nan 8.210 nan 0.000 0.439 79 W N 7.474 128.801 121.300 0.044 0.000 2.475 79 W HA 0.605 5.268 4.660 0.005 0.000 0.317 79 W C -1.469 175.124 176.519 0.122 0.000 1.046 79 W CA -0.049 57.325 57.345 0.048 0.000 1.215 79 W CB 0.672 30.149 29.460 0.029 0.000 1.335 79 W HN 0.521 nan 8.180 nan 0.000 0.471 80 H N 6.604 125.162 119.070 -0.853 0.000 3.085 80 H HA 0.198 4.756 4.556 0.002 0.000 0.356 80 H C -2.157 172.599 175.328 -0.953 0.000 1.178 80 H CA -1.399 54.157 56.048 -0.819 0.000 1.214 80 H CB 2.538 32.041 29.762 -0.431 0.000 1.881 80 H HN 0.182 nan 8.280 nan 0.000 0.538 81 P HA -0.078 nan 4.420 nan 0.000 0.218 81 P C 0.668 177.875 177.300 -0.154 0.000 1.148 81 P CA 1.032 63.825 63.100 -0.512 0.000 0.822 81 P CB 0.426 31.890 31.700 -0.392 0.000 0.784 82 N N -1.070 117.723 118.700 0.155 0.000 2.322 82 N HA 0.051 4.793 4.740 0.003 0.000 0.194 82 N C -0.358 175.143 175.510 -0.014 0.000 1.126 82 N CA 0.317 53.411 53.050 0.075 0.000 0.845 82 N CB 0.417 38.944 38.487 0.068 0.000 0.976 82 N HN 0.046 nan 8.380 nan 0.000 0.475 83 V N 2.085 121.962 119.914 -0.061 0.000 2.407 83 V HA 0.121 4.243 4.120 0.003 0.000 0.291 83 V C -0.069 175.970 176.094 -0.091 0.000 1.018 83 V CA -1.185 61.069 62.300 -0.077 0.000 0.842 83 V CB 1.583 33.324 31.823 -0.137 0.000 0.996 83 V HN 0.133 nan 8.190 nan 0.000 0.426 84 D N 4.586 124.960 120.400 -0.044 0.000 2.414 84 D HA 0.156 4.798 4.640 0.003 0.000 0.259 84 D C 0.827 177.115 176.300 -0.019 0.000 1.269 84 D CA -0.478 53.501 54.000 -0.035 0.000 1.028 84 D CB 0.928 41.718 40.800 -0.016 0.000 1.093 84 D HN 0.214 nan 8.370 nan 0.000 0.545 85 K N -0.620 119.778 120.400 -0.003 0.000 2.365 85 K HA 0.038 4.360 4.320 0.003 0.000 0.199 85 K C 1.346 177.958 176.600 0.021 0.000 1.045 85 K CA 0.960 57.255 56.287 0.015 0.000 0.962 85 K CB -0.448 32.066 32.500 0.023 0.000 0.759 85 K HN 0.445 nan 8.250 nan 0.000 0.469 86 N N -0.511 118.198 118.700 0.015 0.000 2.446 86 N HA 0.034 4.776 4.740 0.003 0.000 0.179 86 N C 0.919 176.445 175.510 0.026 0.000 1.054 86 N CA 0.658 53.718 53.050 0.018 0.000 0.905 86 N CB 0.505 38.998 38.487 0.011 0.000 0.973 86 N HN 0.318 nan 8.380 nan 0.000 0.448 87 G N 0.360 109.179 108.800 0.032 0.000 2.201 87 G HA2 -0.209 3.753 3.960 0.003 0.000 0.212 87 G HA3 -0.209 3.753 3.960 0.003 0.000 0.212 87 G C -0.713 174.227 174.900 0.066 0.000 0.994 87 G CA -0.384 44.758 45.100 0.070 0.000 0.644 87 G HN 0.223 nan 8.290 nan 0.000 0.508 88 D N 0.934 121.343 120.400 0.014 0.000 2.424 88 D HA 0.375 5.017 4.640 0.003 0.000 0.244 88 D C 0.635 176.923 176.300 -0.019 0.000 1.134 88 D CA 0.255 54.243 54.000 -0.020 0.000 0.881 88 D CB 1.979 42.761 40.800 -0.030 0.000 1.191 88 D HN 0.162 nan 8.370 nan 0.000 0.445 89 V N 2.244 122.122 119.914 -0.061 0.000 2.407 89 V HA 0.113 4.235 4.120 0.003 0.000 0.278 89 V C 0.334 176.364 176.094 -0.108 0.000 1.037 89 V CA -0.694 61.564 62.300 -0.070 0.000 0.900 89 V CB 1.671 33.422 31.823 -0.121 0.000 0.983 89 V HN 0.675 nan 8.190 nan 0.000 0.459 90 C N 7.957 127.217 119.300 -0.067 0.000 2.258 90 C HA 0.729 5.191 4.460 0.003 0.000 0.321 90 C C -0.385 174.590 174.990 -0.024 0.000 1.168 90 C CA -0.470 58.532 59.018 -0.025 0.000 1.531 90 C CB -1.332 26.445 27.740 0.062 0.000 2.095 90 C HN 0.902 nan 8.230 nan 0.000 0.449 91 I N 4.925 125.419 120.570 -0.127 0.000 2.752 91 I HA 0.329 4.501 4.170 0.003 0.000 0.295 91 I C 1.028 177.094 176.117 -0.085 0.000 1.219 91 I CA -0.094 61.156 61.300 -0.084 0.000 1.030 91 I CB 2.552 40.473 38.000 -0.132 0.000 1.259 91 I HN 0.639 nan 8.210 nan 0.000 0.423 92 S N 5.926 121.656 115.700 0.051 0.000 2.406 92 S HA -0.109 4.363 4.470 0.003 0.000 0.228 92 S C 1.755 176.419 174.600 0.106 0.000 1.020 92 S CA 0.778 59.070 58.200 0.153 0.000 0.965 92 S CB -0.270 63.017 63.200 0.144 0.000 0.798 92 S HN 0.759 nan 8.310 nan 0.000 0.488 93 I N 0.891 121.489 120.570 0.047 0.000 2.502 93 I HA -0.068 4.104 4.170 0.003 0.000 0.258 93 I C 1.330 177.582 176.117 0.226 0.000 1.172 93 I CA 1.281 62.640 61.300 0.098 0.000 1.430 93 I CB -0.003 37.979 38.000 -0.031 0.000 1.086 93 I HN 0.335 nan 8.210 nan 0.000 0.440 94 L N -0.251 120.976 121.223 0.006 0.000 2.728 94 L HA 0.173 4.515 4.340 0.003 0.000 0.238 94 L C -0.087 176.662 176.870 -0.200 0.000 1.143 94 L CA -0.313 54.451 54.840 -0.126 0.000 0.937 94 L CB -0.323 41.554 42.059 -0.304 0.000 1.225 94 L HN 0.124 nan 8.230 nan 0.000 0.507 95 H N 1.097 120.217 119.070 0.084 0.000 2.488 95 H HA 0.291 4.847 4.556 0.000 0.000 0.322 95 H C -0.287 175.117 175.328 0.126 0.000 1.078 95 H CA -0.492 55.595 56.048 0.064 0.000 1.260 95 H CB 1.098 30.886 29.762 0.043 0.000 1.425 95 H HN 0.092 nan 8.280 nan 0.000 0.471 96 E N 4.083 124.422 120.200 0.233 0.000 2.414 96 E HA 0.077 4.429 4.350 0.003 0.000 0.263 96 E C -1.571 175.118 176.600 0.148 0.000 1.000 96 E CA -1.179 55.337 56.400 0.194 0.000 0.914 96 E CB 0.517 30.292 29.700 0.127 0.000 0.948 96 E HN 0.467 nan 8.360 nan 0.000 0.444 108 E N 0.824 121.056 120.200 0.054 0.000 2.463 108 E HA 0.033 4.385 4.350 0.003 0.000 0.191 108 E C 0.316 176.920 176.600 0.006 0.000 1.083 108 E CA 0.403 56.777 56.400 -0.043 0.000 0.872 108 E CB 0.107 29.741 29.700 -0.110 0.000 0.966 108 E HN 0.477 nan 8.360 nan 0.000 0.491 109 E N 0.935 121.170 120.200 0.057 0.000 2.476 109 E HA 0.053 4.405 4.350 0.003 0.000 0.196 109 E C -0.006 176.663 176.600 0.115 0.000 1.029 109 E CA -0.023 56.419 56.400 0.069 0.000 0.896 109 E CB 0.345 30.076 29.700 0.052 0.000 1.012 109 E HN 0.153 nan 8.360 nan 0.000 0.475 110 R N -1.117 119.479 120.500 0.160 0.000 2.680 110 R HA 0.190 4.532 4.340 0.003 0.000 0.269 110 R C -1.168 175.323 176.300 0.318 0.000 1.026 110 R CA -0.878 55.347 56.100 0.209 0.000 0.889 110 R CB 0.289 30.672 30.300 0.138 0.000 1.241 110 R HN 0.026 nan 8.270 nan 0.000 0.463 111 W N 4.848 126.230 121.300 0.137 0.000 2.322 111 W HA 0.279 4.947 4.660 0.014 0.000 0.328 111 W C -1.477 175.021 176.519 -0.035 0.000 1.395 111 W CA 0.016 57.441 57.345 0.133 0.000 1.267 111 W CB 0.561 30.066 29.460 0.074 0.000 1.259 111 W HN 0.440 nan 8.180 nan 0.000 0.560 112 L N 8.584 129.065 121.223 -1.238 0.000 2.381 112 L HA 0.241 4.583 4.340 0.003 0.000 0.268 112 L C -1.441 174.441 176.870 -1.646 0.000 0.997 112 L CA -2.278 51.840 54.840 -1.202 0.000 0.818 112 L CB 2.060 43.538 42.059 -0.968 0.000 1.310 112 L HN 0.219 nan 8.230 nan 0.000 0.416 113 P HA -0.175 nan 4.420 nan 0.000 0.219 113 P C 1.384 178.377 177.300 -0.510 0.000 1.144 113 P CA 1.350 64.129 63.100 -0.535 0.000 0.806 113 P CB 0.042 31.590 31.700 -0.254 0.000 0.771 114 I N -5.813 114.422 120.570 -0.558 0.000 3.111 114 I HA -0.004 4.168 4.170 0.003 0.000 0.272 114 I C 0.563 176.527 176.117 -0.254 0.000 1.268 114 I CA 0.387 61.480 61.300 -0.344 0.000 1.467 114 I CB -1.021 36.821 38.000 -0.262 0.000 1.087 114 I HN -0.092 nan 8.210 nan 0.000 0.467 115 H N 3.214 121.997 119.070 -0.478 0.000 2.803 115 H HA 0.293 4.844 4.556 -0.008 0.000 0.330 115 H C 0.753 176.068 175.328 -0.022 0.000 1.057 115 H CA -0.025 55.836 56.048 -0.311 0.000 1.458 115 H CB 0.724 30.188 29.762 -0.497 0.000 1.470 115 H HN 0.334 nan 8.280 nan 0.000 0.560 116 T N -1.820 112.848 114.554 0.190 0.000 2.922 116 T HA 0.265 4.617 4.350 0.003 0.000 0.281 116 T C 1.575 176.391 174.700 0.194 0.000 1.005 116 T CA -0.818 61.406 62.100 0.207 0.000 0.982 116 T CB 0.675 69.626 68.868 0.139 0.000 1.158 116 T HN 0.180 nan 8.240 nan 0.000 0.566 117 V N 0.712 120.715 119.914 0.148 0.000 2.490 117 V HA -0.122 4.000 4.120 0.003 0.000 0.250 117 V C 2.847 178.978 176.094 0.061 0.000 1.061 117 V CA 2.129 64.471 62.300 0.070 0.000 1.064 117 V CB -0.994 30.852 31.823 0.038 0.000 0.670 117 V HN 0.985 nan 8.190 nan 0.000 0.461 118 E N 0.090 120.373 120.200 0.137 0.000 2.051 118 E HA -0.222 4.130 4.350 0.003 0.000 0.192 118 E C 2.275 178.908 176.600 0.055 0.000 0.991 118 E CA 1.955 58.447 56.400 0.154 0.000 0.799 118 E CB -0.097 29.702 29.700 0.166 0.000 0.748 118 E HN 0.648 nan 8.360 nan 0.000 0.449 119 T N 1.341 115.914 114.554 0.031 0.000 2.708 119 T HA -0.150 4.203 4.350 0.003 0.000 0.266 119 T C 1.974 176.620 174.700 -0.089 0.000 1.037 119 T CA 1.303 63.376 62.100 -0.046 0.000 1.146 119 T CB -0.208 68.602 68.868 -0.096 0.000 0.865 119 T HN 0.164 nan 8.240 nan 0.000 0.435 120 I N 0.690 121.223 120.570 -0.062 0.000 2.179 120 I HA -0.180 3.993 4.170 0.003 0.000 0.242 120 I C 2.521 178.532 176.117 -0.177 0.000 1.088 120 I CA 1.060 62.297 61.300 -0.105 0.000 1.357 120 I CB -0.329 37.614 38.000 -0.094 0.000 1.051 120 I HN 0.187 nan 8.210 nan 0.000 0.409 121 M N 0.028 119.486 119.600 -0.238 0.000 2.175 121 M HA -0.144 4.338 4.480 0.003 0.000 0.264 121 M C 2.437 178.624 176.300 -0.189 0.000 1.063 121 M CA 1.743 56.815 55.300 -0.380 0.000 1.119 121 M CB -1.012 31.054 32.600 -0.890 0.000 1.377 121 M HN 0.219 nan 8.290 nan 0.000 0.415 122 I N -0.166 120.355 120.570 -0.083 0.000 2.151 122 I HA -0.339 3.833 4.170 0.003 0.000 0.243 122 I C 2.368 178.451 176.117 -0.056 0.000 1.080 122 I CA 1.319 62.602 61.300 -0.027 0.000 1.339 122 I CB -0.479 37.517 38.000 -0.007 0.000 1.039 122 I HN 0.238 nan 8.210 nan 0.000 0.409 123 S N 0.106 115.753 115.700 -0.088 0.000 2.368 123 S HA -0.112 4.360 4.470 0.003 0.000 0.224 123 S C 2.073 176.612 174.600 -0.102 0.000 1.029 123 S CA 1.109 59.257 58.200 -0.087 0.000 0.988 123 S CB -0.221 62.919 63.200 -0.101 0.000 0.838 123 S HN 0.226 nan 8.310 nan 0.000 0.462 124 V N 2.287 122.116 119.914 -0.141 0.000 2.358 124 V HA -0.129 3.993 4.120 0.003 0.000 0.246 124 V C 2.163 178.179 176.094 -0.130 0.000 1.047 124 V CA 1.174 63.377 62.300 -0.161 0.000 1.035 124 V CB -0.613 31.087 31.823 -0.205 0.000 0.658 124 V HN 0.400 nan 8.190 nan 0.000 0.452 125 I N 0.346 120.861 120.570 -0.091 0.000 2.226 125 I HA -0.157 4.015 4.170 0.003 0.000 0.245 125 I C 2.577 178.685 176.117 -0.015 0.000 1.100 125 I CA 1.510 62.790 61.300 -0.033 0.000 1.374 125 I CB -1.492 36.526 38.000 0.029 0.000 1.057 125 I HN 0.280 nan 8.210 nan 0.000 0.413 126 S N 1.521 117.213 115.700 -0.014 0.000 2.368 126 S HA -0.212 4.260 4.470 0.003 0.000 0.225 126 S C 1.975 176.586 174.600 0.018 0.000 1.030 126 S CA 1.870 60.075 58.200 0.009 0.000 0.999 126 S CB -0.472 62.730 63.200 0.004 0.000 0.844 126 S HN 0.637 nan 8.310 nan 0.000 0.459 127 M N 0.463 120.049 119.600 -0.024 0.000 2.374 127 M HA 0.087 4.569 4.480 0.003 0.000 0.264 127 M C 1.580 177.938 176.300 0.097 0.000 1.067 127 M CA 1.488 56.795 55.300 0.013 0.000 1.103 127 M CB -0.589 31.948 32.600 -0.106 0.000 1.402 127 M HN 0.129 nan 8.290 nan 0.000 0.444 128 L N 0.526 121.725 121.223 -0.039 0.000 2.162 128 L HA 0.165 4.507 4.340 0.003 0.000 0.205 128 L C 2.839 179.827 176.870 0.196 0.000 1.086 128 L CA 0.618 55.439 54.840 -0.030 0.000 0.778 128 L CB -0.734 41.143 42.059 -0.304 0.000 0.928 128 L HN 0.449 nan 8.230 nan 0.000 0.446 129 A N -1.550 121.347 122.820 0.128 0.000 2.209 129 A HA -0.123 4.200 4.320 0.003 0.000 0.212 129 A C 0.691 178.355 177.584 0.135 0.000 1.158 129 A CA 0.937 53.056 52.037 0.136 0.000 0.742 129 A CB -0.207 18.848 19.000 0.092 0.000 0.790 129 A HN 0.368 nan 8.150 nan 0.000 0.472 130 D N -0.052 120.440 120.400 0.154 0.000 2.527 130 D HA 0.202 4.844 4.640 0.003 0.000 0.242 130 D C -2.889 173.504 176.300 0.156 0.000 1.285 130 D CA -0.875 53.204 54.000 0.132 0.000 0.886 130 D CB 1.334 42.187 40.800 0.088 0.000 1.402 130 D HN 0.118 nan 8.370 nan 0.000 0.528 131 P HA 0.000 nan 4.420 nan 0.000 0.216 131 P CA 0.000 63.108 63.100 0.013 0.000 0.800 131 P CB 0.000 31.772 31.700 0.120 0.000 0.726