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 2i52_1_F DATA FIRST_RESID 0 DATA SEQUENCE SLYDPAEKYF NCTDIQRAFF EAGIKLGAIF HQYTGIPVNS ENASMAEEFI DATA SEQUENCE ERSTMIQPFV ENVRISINNV KRSXXTYSYS SLNEKMLHAE VLINYNGKKV DATA SEQUENCE LGVLNYDEGL DYPVMYAKEV L 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.688 174.600 0.146 0.000 1.055 0 S CA 0.000 58.288 58.200 0.147 0.000 1.107 0 S CB 0.000 63.319 63.200 0.198 0.000 0.593 1 L N 2.644 123.946 121.223 0.133 0.000 2.093 1 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 1 L C 2.221 179.178 176.870 0.145 0.000 1.085 1 L CA 1.521 56.429 54.840 0.114 0.000 0.755 1 L CB -0.474 41.639 42.059 0.091 0.000 0.904 1 L HN 0.903 nan 8.230 nan 0.000 0.435 2 Y N 0.354 120.696 120.300 0.069 0.000 2.242 2 Y HA -0.187 4.363 4.550 -0.000 0.000 0.291 2 Y C 0.782 176.802 175.900 0.201 0.000 1.137 2 Y CA 1.385 59.541 58.100 0.094 0.000 1.181 2 Y CB 0.183 38.682 38.460 0.064 0.000 0.989 2 Y HN 0.105 nan 8.280 nan 0.000 0.527 3 D N -0.938 119.577 120.400 0.192 0.000 2.364 3 D HA 0.251 4.891 4.640 -0.000 0.000 0.251 3 D C -2.427 174.017 176.300 0.239 0.000 1.282 3 D CA -2.300 51.851 54.000 0.252 0.000 0.927 3 D CB 1.200 42.243 40.800 0.405 0.000 1.267 3 D HN -0.042 nan 8.370 nan 0.000 0.531 4 P HA 0.006 nan 4.420 nan 0.000 0.225 4 P C 0.732 178.184 177.300 0.252 0.000 1.148 4 P CA 0.657 63.862 63.100 0.174 0.000 0.779 4 P CB 0.356 32.127 31.700 0.118 0.000 0.780 5 A N -0.098 122.920 122.820 0.329 0.000 2.345 5 A HA 0.018 4.338 4.320 -0.000 0.000 0.225 5 A C 1.982 179.925 177.584 0.599 0.000 1.243 5 A CA -0.004 52.336 52.037 0.506 0.000 0.875 5 A CB -0.900 18.376 19.000 0.459 0.000 0.929 5 A HN 0.284 nan 8.150 nan 0.000 0.502 6 E N 1.583 122.031 120.200 0.413 0.000 2.130 6 E HA -0.300 4.050 4.350 -0.000 0.000 0.196 6 E C 1.671 178.489 176.600 0.364 0.000 0.998 6 E CA 1.498 58.123 56.400 0.375 0.000 0.806 6 E CB -0.378 29.488 29.700 0.277 0.000 0.738 6 E HN 0.516 nan 8.360 nan 0.000 0.459 7 K N 0.703 121.245 120.400 0.236 0.000 2.442 7 K HA -0.174 4.146 4.320 -0.000 0.000 0.198 7 K C 1.011 177.609 176.600 -0.004 0.000 1.044 7 K CA 1.075 57.404 56.287 0.071 0.000 0.948 7 K CB -0.354 32.116 32.500 -0.049 0.000 0.762 7 K HN 0.354 nan 8.250 nan 0.000 0.472 8 Y N -0.000 120.354 120.300 0.091 0.000 2.544 8 Y HA 0.179 4.729 4.550 -0.000 0.000 0.286 8 Y C 0.426 176.131 175.900 -0.326 0.000 1.141 8 Y CA 0.120 58.128 58.100 -0.153 0.000 1.299 8 Y CB 0.156 38.431 38.460 -0.308 0.000 1.030 8 Y HN -0.124 nan 8.280 nan 0.000 0.543 9 F N 0.408 120.413 119.950 0.092 0.000 2.522 9 F HA 0.298 4.825 4.527 -0.000 0.000 0.324 9 F C 0.365 176.160 175.800 -0.008 0.000 1.077 9 F CA -1.121 56.880 58.000 0.001 0.000 0.944 9 F CB 1.228 40.203 39.000 -0.041 0.000 1.175 9 F HN -0.100 nan 8.300 nan 0.000 0.468 10 N N -0.185 118.603 118.700 0.146 0.000 2.377 10 N HA 0.159 4.899 4.740 -0.000 0.000 0.259 10 N C -0.752 174.797 175.510 0.066 0.000 1.332 10 N CA -0.484 52.617 53.050 0.085 0.000 0.877 10 N CB -0.423 38.086 38.487 0.036 0.000 1.299 10 N HN 0.496 nan 8.380 nan 0.000 0.501 11 C N -0.404 118.948 119.300 0.086 0.000 2.325 11 C HA 0.887 5.346 4.460 -0.000 0.000 0.370 11 C C 1.212 176.219 174.990 0.028 0.000 1.217 11 C CA -0.615 58.429 59.018 0.043 0.000 2.254 11 C CB 0.640 28.402 27.740 0.037 0.000 2.282 11 C HN 0.468 nan 8.230 nan 0.000 0.564 12 T N -0.922 113.647 114.554 0.024 0.000 2.813 12 T HA 0.177 4.527 4.350 -0.000 0.000 0.297 12 T C 0.616 175.333 174.700 0.028 0.000 1.036 12 T CA 0.287 62.409 62.100 0.037 0.000 1.044 12 T CB 0.398 69.292 68.868 0.044 0.000 0.993 12 T HN 0.722 nan 8.240 nan 0.000 0.535 13 D N 0.153 120.599 120.400 0.076 0.000 2.117 13 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 13 D C 1.799 178.159 176.300 0.100 0.000 0.987 13 D CA 0.799 54.885 54.000 0.143 0.000 0.829 13 D CB -0.341 40.581 40.800 0.202 0.000 0.961 13 D HN 0.538 nan 8.370 nan 0.000 0.460 14 I N 0.921 121.557 120.570 0.111 0.000 2.252 14 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 14 I C 2.061 178.332 176.117 0.257 0.000 1.102 14 I CA 1.434 62.833 61.300 0.165 0.000 1.385 14 I CB -0.219 37.897 38.000 0.193 0.000 1.064 14 I HN -0.052 nan 8.210 nan 0.000 0.414 15 Q N -0.326 119.576 119.800 0.170 0.000 2.096 15 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 15 Q C 2.370 178.451 176.000 0.135 0.000 0.982 15 Q CA 1.871 57.769 55.803 0.158 0.000 0.850 15 Q CB -0.280 28.493 28.738 0.058 0.000 0.901 15 Q HN 0.315 nan 8.270 nan 0.000 0.422 16 R N 0.827 121.297 120.500 -0.049 0.000 2.083 16 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 16 R C 1.949 178.163 176.300 -0.144 0.000 1.137 16 R CA 1.773 57.715 56.100 -0.263 0.000 0.951 16 R CB -0.817 28.960 30.300 -0.871 0.000 0.851 16 R HN 0.263 nan 8.270 nan 0.000 0.434 17 A N -0.561 122.208 122.820 -0.084 0.000 1.908 17 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 17 A C 2.163 179.716 177.584 -0.051 0.000 1.181 17 A CA 1.527 53.529 52.037 -0.060 0.000 0.627 17 A CB -0.821 18.144 19.000 -0.060 0.000 0.818 17 A HN 0.386 nan 8.150 nan 0.000 0.445 18 F N -1.404 118.565 119.950 0.031 0.000 2.102 18 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 18 F C 2.038 177.889 175.800 0.085 0.000 1.105 18 F CA 1.780 59.812 58.000 0.053 0.000 1.239 18 F CB -0.687 38.351 39.000 0.064 0.000 0.991 18 F HN 0.357 nan 8.300 nan 0.000 0.474 19 F N 1.429 121.474 119.950 0.159 0.000 2.069 19 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 19 F C 2.394 178.231 175.800 0.062 0.000 1.113 19 F CA 1.770 59.828 58.000 0.097 0.000 1.214 19 F CB -0.560 38.491 39.000 0.085 0.000 0.978 19 F HN -0.103 nan 8.300 nan 0.000 0.474 20 E N 0.662 120.808 120.200 -0.091 0.000 2.085 20 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 20 E C 2.447 178.973 176.600 -0.123 0.000 0.994 20 E CA 1.224 57.531 56.400 -0.154 0.000 0.801 20 E CB -0.981 28.718 29.700 -0.003 0.000 0.743 20 E HN 0.511 nan 8.360 nan 0.000 0.453 21 A N 1.212 123.987 122.820 -0.075 0.000 1.908 21 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 21 A C 2.512 180.056 177.584 -0.067 0.000 1.181 21 A CA 2.033 54.025 52.037 -0.074 0.000 0.627 21 A CB -1.131 17.811 19.000 -0.097 0.000 0.818 21 A HN 0.344 nan 8.150 nan 0.000 0.445 22 G N 0.109 108.876 108.800 -0.054 0.000 2.421 22 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 22 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 22 G C 1.534 176.368 174.900 -0.110 0.000 1.171 22 G CA 1.149 46.220 45.100 -0.050 0.000 0.775 22 G HN 0.482 nan 8.290 nan 0.000 0.543 23 I N 0.557 120.984 120.570 -0.238 0.000 2.118 23 I HA -0.216 3.954 4.170 -0.000 0.000 0.241 23 I C 2.804 178.863 176.117 -0.096 0.000 1.070 23 I CA 1.300 62.470 61.300 -0.217 0.000 1.327 23 I CB -0.145 37.662 38.000 -0.321 0.000 1.034 23 I HN 0.019 nan 8.210 nan 0.000 0.405 24 K N 0.780 121.133 120.400 -0.079 0.000 2.032 24 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 24 K C 2.098 178.700 176.600 0.004 0.000 1.048 24 K CA 1.512 57.780 56.287 -0.033 0.000 0.927 24 K CB -0.778 31.699 32.500 -0.038 0.000 0.712 24 K HN 0.368 nan 8.250 nan 0.000 0.441 25 L N -0.020 121.198 121.223 -0.008 0.000 2.027 25 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 25 L C 2.569 179.494 176.870 0.091 0.000 1.074 25 L CA 1.527 56.379 54.840 0.021 0.000 0.745 25 L CB -1.080 40.968 42.059 -0.020 0.000 0.898 25 L HN 0.287 nan 8.230 nan 0.000 0.433 26 G N -0.273 108.573 108.800 0.077 0.000 2.440 26 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 26 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 26 G C 1.780 176.816 174.900 0.227 0.000 1.154 26 G CA 0.912 46.110 45.100 0.163 0.000 0.767 26 G HN 0.467 nan 8.290 nan 0.000 0.552 27 A N 0.796 123.679 122.820 0.106 0.000 1.865 27 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 27 A C 2.428 180.072 177.584 0.100 0.000 1.191 27 A CA 1.468 53.548 52.037 0.072 0.000 0.623 27 A CB -0.452 18.558 19.000 0.017 0.000 0.826 27 A HN 0.366 nan 8.150 nan 0.000 0.444 28 I N -2.006 118.664 120.570 0.166 0.000 2.163 28 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 28 I C 2.354 178.613 176.117 0.238 0.000 1.085 28 I CA 1.768 63.241 61.300 0.288 0.000 1.347 28 I CB -0.316 37.807 38.000 0.205 0.000 1.044 28 I HN 0.461 nan 8.210 nan 0.000 0.408 29 F N 1.022 121.002 119.950 0.050 0.000 2.102 29 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 29 F C 2.699 178.402 175.800 -0.161 0.000 1.105 29 F CA 1.913 59.873 58.000 -0.067 0.000 1.239 29 F CB -0.332 38.587 39.000 -0.134 0.000 0.991 29 F HN 0.130 nan 8.300 nan 0.000 0.474 30 H N -1.506 117.618 119.070 0.090 0.000 2.482 30 H HA -0.041 4.515 4.556 -0.000 0.000 0.286 30 H C 1.937 177.179 175.328 -0.144 0.000 1.017 30 H CA 1.153 57.189 56.048 -0.020 0.000 1.322 30 H CB -0.064 29.741 29.762 0.072 0.000 1.426 30 H HN 0.320 nan 8.280 nan 0.000 0.546 31 Q N 0.567 120.283 119.800 -0.141 0.000 2.096 31 Q HA -0.096 4.244 4.340 -0.000 0.000 0.197 31 Q C 1.151 176.865 176.000 -0.476 0.000 0.964 31 Q CA 1.460 57.010 55.803 -0.421 0.000 0.838 31 Q CB 0.015 28.280 28.738 -0.787 0.000 0.906 31 Q HN 0.405 nan 8.270 nan 0.000 0.444 32 Y N -0.240 120.032 120.300 -0.047 0.000 2.509 32 Y HA 0.215 4.765 4.550 0.000 0.000 0.270 32 Y C 0.668 176.513 175.900 -0.092 0.000 1.103 32 Y CA 0.382 58.464 58.100 -0.030 0.000 1.278 32 Y CB -0.399 38.055 38.460 -0.009 0.000 1.087 32 Y HN -0.030 nan 8.280 nan 0.000 0.542 33 T N -1.200 113.284 114.554 -0.116 0.000 2.934 33 T HA 0.362 4.712 4.350 -0.000 0.000 0.306 33 T C 1.486 176.119 174.700 -0.112 0.000 1.042 33 T CA 0.587 62.566 62.100 -0.203 0.000 1.145 33 T CB 0.911 69.498 68.868 -0.469 0.000 0.982 33 T HN 0.682 nan 8.240 nan 0.000 0.544 34 G N 2.497 111.254 108.800 -0.071 0.000 2.232 34 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.226 34 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.226 34 G C 0.163 175.070 174.900 0.011 0.000 0.996 34 G CA -0.233 44.848 45.100 -0.032 0.000 0.626 34 G HN 0.901 nan 8.290 nan 0.000 0.509 35 I N 4.115 124.704 120.570 0.033 0.000 2.618 35 I HA 0.201 4.371 4.170 -0.000 0.000 0.284 35 I C -1.451 174.699 176.117 0.055 0.000 1.146 35 I CA -1.545 59.785 61.300 0.049 0.000 1.425 35 I CB 0.744 38.800 38.000 0.094 0.000 1.383 35 I HN -0.014 nan 8.210 nan 0.000 0.562 36 P HA 0.101 nan 4.420 nan 0.000 0.271 36 P C -0.784 176.551 177.300 0.058 0.000 1.226 36 P CA 0.115 63.273 63.100 0.096 0.000 0.765 36 P CB 0.949 32.560 31.700 -0.147 0.000 0.835 37 V N 4.606 124.606 119.914 0.143 0.000 2.709 37 V HA 0.494 4.614 4.120 -0.000 0.000 0.308 37 V C 0.169 176.336 176.094 0.122 0.000 1.062 37 V CA -0.352 61.999 62.300 0.085 0.000 0.901 37 V CB 2.010 33.867 31.823 0.056 0.000 1.003 37 V HN 0.760 nan 8.190 nan 0.000 0.425 38 N N 1.697 120.443 118.700 0.077 0.000 3.418 38 N HA 0.283 5.023 4.740 -0.000 0.000 0.316 38 N C 0.486 176.019 175.510 0.038 0.000 1.601 38 N CA -0.231 52.864 53.050 0.074 0.000 0.805 38 N CB 0.997 39.551 38.487 0.112 0.000 1.873 38 N HN 0.173 nan 8.380 nan 0.000 0.615 39 S N -0.468 115.252 115.700 0.032 0.000 2.442 39 S HA -0.077 4.393 4.470 -0.000 0.000 0.236 39 S C 1.120 175.726 174.600 0.011 0.000 1.007 39 S CA 0.898 59.109 58.200 0.019 0.000 0.965 39 S CB -0.382 62.828 63.200 0.017 0.000 0.773 39 S HN 0.547 nan 8.310 nan 0.000 0.504 40 E N 1.559 121.764 120.200 0.009 0.000 2.150 40 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 40 E C 1.358 177.951 176.600 -0.012 0.000 0.985 40 E CA 1.002 57.400 56.400 -0.003 0.000 0.814 40 E CB -0.022 29.674 29.700 -0.008 0.000 0.752 40 E HN 0.603 nan 8.360 nan 0.000 0.466 41 N N -0.975 117.718 118.700 -0.011 0.000 2.143 41 N HA 0.120 4.860 4.740 -0.000 0.000 0.222 41 N C 1.158 176.664 175.510 -0.007 0.000 1.264 41 N CA 0.557 53.595 53.050 -0.021 0.000 0.897 41 N CB 0.284 38.744 38.487 -0.044 0.000 1.092 41 N HN -0.038 nan 8.380 nan 0.000 0.516 42 A N 1.121 123.943 122.820 0.004 0.000 1.902 42 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 42 A C 2.287 179.878 177.584 0.011 0.000 1.181 42 A CA 1.860 53.903 52.037 0.011 0.000 0.623 42 A CB -0.816 18.192 19.000 0.014 0.000 0.818 42 A HN 0.329 nan 8.150 nan 0.000 0.443 43 S N -0.902 114.802 115.700 0.007 0.000 2.368 43 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 43 S C 2.036 176.644 174.600 0.013 0.000 1.030 43 S CA 1.613 59.818 58.200 0.008 0.000 0.999 43 S CB -0.367 62.836 63.200 0.004 0.000 0.844 43 S HN 0.621 nan 8.310 nan 0.000 0.459 44 M N 1.201 120.807 119.600 0.010 0.000 2.159 44 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 44 M C 2.130 178.462 176.300 0.053 0.000 1.063 44 M CA 1.380 56.691 55.300 0.017 0.000 1.110 44 M CB -0.333 32.260 32.600 -0.011 0.000 1.374 44 M HN 0.388 nan 8.290 nan 0.000 0.411 45 A N 0.383 123.229 122.820 0.043 0.000 1.877 45 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 45 A C 1.789 179.421 177.584 0.081 0.000 1.186 45 A CA 1.989 54.081 52.037 0.091 0.000 0.620 45 A CB -0.746 18.286 19.000 0.053 0.000 0.822 45 A HN 0.654 nan 8.150 nan 0.000 0.443 46 E N -0.571 119.644 120.200 0.025 0.000 2.051 46 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 46 E C 2.075 178.657 176.600 -0.029 0.000 0.991 46 E CA 1.289 57.679 56.400 -0.017 0.000 0.799 46 E CB -0.205 29.492 29.700 -0.005 0.000 0.748 46 E HN 0.852 nan 8.360 nan 0.000 0.449 47 E N 0.625 120.831 120.200 0.011 0.000 2.085 47 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 47 E C 1.936 178.548 176.600 0.021 0.000 0.994 47 E CA 1.226 57.634 56.400 0.013 0.000 0.801 47 E CB -0.227 29.493 29.700 0.033 0.000 0.743 47 E HN 0.269 nan 8.360 nan 0.000 0.453 48 F N 1.371 121.264 119.950 -0.095 0.000 2.102 48 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 48 F C 1.919 177.613 175.800 -0.177 0.000 1.105 48 F CA 1.642 59.581 58.000 -0.102 0.000 1.239 48 F CB -0.341 38.609 39.000 -0.083 0.000 0.991 48 F HN 0.018 nan 8.300 nan 0.000 0.474 49 I N 0.461 120.677 120.570 -0.591 0.000 2.226 49 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 49 I C 2.352 178.184 176.117 -0.476 0.000 1.100 49 I CA 1.690 62.468 61.300 -0.870 0.000 1.374 49 I CB -0.676 36.816 38.000 -0.847 0.000 1.057 49 I HN 0.228 nan 8.210 nan 0.000 0.413 50 E N 0.738 120.775 120.200 -0.271 0.000 2.038 50 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 50 E C 2.393 178.905 176.600 -0.148 0.000 1.000 50 E CA 1.241 57.543 56.400 -0.163 0.000 0.803 50 E CB -0.067 29.577 29.700 -0.093 0.000 0.750 50 E HN 0.404 nan 8.360 nan 0.000 0.448 51 R N 0.189 120.606 120.500 -0.138 0.000 2.115 51 R HA -0.028 4.312 4.340 -0.000 0.000 0.230 51 R C 2.511 178.736 176.300 -0.124 0.000 1.111 51 R CA 1.143 57.186 56.100 -0.096 0.000 0.976 51 R CB -0.071 30.203 30.300 -0.043 0.000 0.870 51 R HN 0.015 nan 8.270 nan 0.000 0.445 52 S N -0.053 115.510 115.700 -0.228 0.000 2.368 52 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 52 S C 1.875 176.396 174.600 -0.132 0.000 1.029 52 S CA 1.576 59.650 58.200 -0.210 0.000 0.988 52 S CB -0.099 62.865 63.200 -0.392 0.000 0.838 52 S HN 0.357 nan 8.310 nan 0.000 0.462 53 T N 2.449 116.915 114.554 -0.146 0.000 2.821 53 T HA 0.066 4.416 4.350 -0.000 0.000 0.267 53 T C 1.754 176.409 174.700 -0.075 0.000 1.046 53 T CA 0.834 62.881 62.100 -0.088 0.000 1.139 53 T CB -0.212 68.601 68.868 -0.091 0.000 0.871 53 T HN 0.210 nan 8.240 nan 0.000 0.454 54 M N 1.482 121.034 119.600 -0.079 0.000 2.358 54 M HA 0.044 4.524 4.480 -0.000 0.000 0.264 54 M C 2.212 178.476 176.300 -0.060 0.000 1.064 54 M CA 1.082 56.346 55.300 -0.061 0.000 1.093 54 M CB -0.969 31.599 32.600 -0.053 0.000 1.401 54 M HN 0.451 nan 8.290 nan 0.000 0.440 55 I N -2.225 118.306 120.570 -0.065 0.000 3.428 55 I HA -0.020 4.150 4.170 -0.000 0.000 0.286 55 I C 0.549 176.613 176.117 -0.088 0.000 1.287 55 I CA 0.003 61.264 61.300 -0.065 0.000 1.396 55 I CB -0.155 37.815 38.000 -0.050 0.000 1.062 55 I HN 0.137 nan 8.210 nan 0.000 0.471 56 Q N 2.309 122.055 119.800 -0.091 0.000 2.312 56 Q HA 0.363 4.703 4.340 -0.000 0.000 0.236 56 Q C -2.256 173.634 176.000 -0.184 0.000 0.965 56 Q CA -2.027 53.706 55.803 -0.116 0.000 0.894 56 Q CB 0.099 28.788 28.738 -0.080 0.000 1.225 56 Q HN 0.117 nan 8.270 nan 0.000 0.478 57 P HA -0.042 nan 4.420 nan 0.000 0.268 57 P C -0.916 176.093 177.300 -0.486 0.000 1.204 57 P CA 0.210 62.907 63.100 -0.671 0.000 0.768 57 P CB 0.133 31.266 31.700 -0.944 0.000 0.842 58 F N -0.697 119.218 119.950 -0.058 0.000 2.953 58 F HA -0.190 4.337 4.527 -0.000 0.000 0.292 58 F C 0.146 175.944 175.800 -0.003 0.000 0.747 58 F CA 0.012 58.006 58.000 -0.010 0.000 1.222 58 F CB -2.578 36.455 39.000 0.054 0.000 1.457 58 F HN 0.023 nan 8.300 nan 0.000 0.383 59 V N 1.076 121.024 119.914 0.057 0.000 2.432 59 V HA 0.194 4.314 4.120 -0.000 0.000 0.271 59 V C 1.207 177.315 176.094 0.022 0.000 1.046 59 V CA 0.356 62.673 62.300 0.027 0.000 0.945 59 V CB 1.640 33.452 31.823 -0.018 0.000 0.992 59 V HN 0.386 nan 8.190 nan 0.000 0.471 60 E N 4.373 124.588 120.200 0.025 0.000 2.162 60 E HA 0.089 4.439 4.350 -0.000 0.000 0.193 60 E C 0.577 177.177 176.600 0.001 0.000 0.953 60 E CA 0.248 56.659 56.400 0.019 0.000 0.849 60 E CB 0.470 30.186 29.700 0.026 0.000 0.810 60 E HN 0.755 nan 8.360 nan 0.000 0.470 61 N N -0.839 117.856 118.700 -0.009 0.000 2.405 61 N HA 0.300 5.040 4.740 -0.000 0.000 0.274 61 N C -2.084 173.410 175.510 -0.028 0.000 1.170 61 N CA -0.582 52.458 53.050 -0.016 0.000 0.848 61 N CB 2.400 40.880 38.487 -0.012 0.000 1.629 61 N HN -0.120 nan 8.380 nan 0.000 0.481 62 V N 1.836 121.730 119.914 -0.033 0.000 2.638 62 V HA 0.618 4.738 4.120 -0.000 0.000 0.306 62 V C -0.654 175.419 176.094 -0.034 0.000 1.052 62 V CA -0.698 61.575 62.300 -0.044 0.000 0.885 62 V CB 1.709 33.493 31.823 -0.065 0.000 0.999 62 V HN 0.701 nan 8.190 nan 0.000 0.424 63 R N 4.694 125.180 120.500 -0.024 0.000 2.476 63 R HA 0.704 5.044 4.340 -0.000 0.000 0.305 63 R C -1.568 174.741 176.300 0.016 0.000 0.965 63 R CA -0.371 55.731 56.100 0.003 0.000 0.867 63 R CB 1.097 31.416 30.300 0.031 0.000 1.176 63 R HN 0.597 nan 8.270 nan 0.000 0.447 64 I N 3.149 123.724 120.570 0.007 0.000 2.406 64 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 64 I C -0.588 175.559 176.117 0.051 0.000 0.999 64 I CA -0.613 60.697 61.300 0.017 0.000 1.124 64 I CB 1.833 39.799 38.000 -0.057 0.000 1.289 64 I HN 0.631 nan 8.210 nan 0.000 0.441 65 S N 6.986 122.751 115.700 0.108 0.000 2.519 65 S HA 0.656 5.125 4.470 -0.000 0.000 0.309 65 S C -0.258 174.386 174.600 0.073 0.000 1.100 65 S CA -0.512 57.731 58.200 0.072 0.000 1.059 65 S CB 1.921 65.144 63.200 0.038 0.000 1.008 65 S HN 0.363 nan 8.310 nan 0.000 0.478 66 I N 4.117 124.709 120.570 0.037 0.000 2.339 66 I HA 0.359 4.528 4.170 -0.000 0.000 0.290 66 I C -0.137 175.991 176.117 0.020 0.000 0.994 66 I CA -0.553 60.765 61.300 0.031 0.000 1.191 66 I CB 1.175 39.187 38.000 0.020 0.000 1.343 66 I HN 0.682 nan 8.210 nan 0.000 0.458 67 N N 4.254 122.965 118.700 0.018 0.000 2.890 67 N HA 0.448 5.188 4.740 -0.000 0.000 0.317 67 N C -0.420 175.089 175.510 -0.002 0.000 1.355 67 N CA -0.871 52.183 53.050 0.007 0.000 0.803 67 N CB 0.398 38.889 38.487 0.007 0.000 1.465 67 N HN 0.418 nan 8.380 nan 0.000 0.591 68 N N -2.036 116.661 118.700 -0.005 0.000 2.721 68 N HA -0.139 4.600 4.740 -0.000 0.000 0.249 68 N C -1.203 174.301 175.510 -0.010 0.000 1.072 68 N CA 0.435 53.478 53.050 -0.012 0.000 0.710 68 N CB -1.635 36.835 38.487 -0.028 0.000 0.993 68 N HN 0.403 nan 8.380 nan 0.000 0.547 69 V N 0.708 120.622 119.914 -0.001 0.000 2.461 69 V HA 0.085 4.205 4.120 -0.000 0.000 0.275 69 V C 1.163 177.263 176.094 0.011 0.000 1.047 69 V CA -0.435 61.870 62.300 0.008 0.000 0.955 69 V CB 1.303 33.134 31.823 0.013 0.000 0.988 69 V HN 0.079 nan 8.190 nan 0.000 0.471 70 K N 4.163 124.572 120.400 0.016 0.000 2.382 70 K HA 0.197 4.517 4.320 -0.000 0.000 0.275 70 K C 0.302 176.920 176.600 0.030 0.000 1.009 70 K CA -0.430 55.869 56.287 0.019 0.000 0.970 70 K CB 0.406 32.918 32.500 0.020 0.000 0.934 70 K HN 0.454 nan 8.250 nan 0.000 0.479 71 R N 1.808 122.322 120.500 0.024 0.000 2.489 71 R HA -0.006 4.334 4.340 -0.000 0.000 0.287 71 R C 0.581 176.904 176.300 0.037 0.000 1.053 71 R CA 0.189 56.304 56.100 0.025 0.000 1.036 71 R CB 1.112 31.422 30.300 0.016 0.000 0.966 71 R HN 0.690 nan 8.270 nan 0.000 0.432 76 Y N 3.803 124.129 120.300 0.044 0.000 2.881 76 Y HA 0.450 5.000 4.550 -0.000 0.000 0.369 76 Y C 1.538 177.404 175.900 -0.058 0.000 1.066 76 Y CA -1.318 56.755 58.100 -0.045 0.000 1.616 76 Y CB -0.972 37.422 38.460 -0.110 0.000 1.436 76 Y HN 0.279 nan 8.280 nan 0.000 0.505 77 S N -0.595 115.231 115.700 0.209 0.000 2.768 77 S HA 0.251 4.721 4.470 -0.000 0.000 0.246 77 S C -0.246 174.478 174.600 0.206 0.000 1.006 77 S CA -0.408 57.879 58.200 0.145 0.000 1.075 77 S CB -1.308 61.960 63.200 0.114 0.000 0.786 77 S HN 0.413 nan 8.310 nan 0.000 0.468 78 Y N -1.367 118.964 120.300 0.052 0.000 2.655 78 Y HA 0.844 5.394 4.550 -0.000 0.000 0.336 78 Y C -0.739 175.164 175.900 0.005 0.000 1.154 78 Y CA -1.159 56.954 58.100 0.021 0.000 1.055 78 Y CB 0.786 39.255 38.460 0.015 0.000 1.295 78 Y HN 0.164 nan 8.280 nan 0.000 0.465 79 S N -0.219 115.486 115.700 0.008 0.000 2.618 79 S HA 0.642 5.112 4.470 -0.000 0.000 0.277 79 S C -1.349 173.285 174.600 0.057 0.000 1.138 79 S CA -1.068 57.066 58.200 -0.109 0.000 0.844 79 S CB 1.360 64.505 63.200 -0.093 0.000 1.127 79 S HN 0.747 nan 8.310 nan 0.000 0.474 80 S N 1.602 117.298 115.700 -0.006 0.000 2.488 80 S HA 0.249 4.719 4.470 -0.000 0.000 0.278 80 S C 0.057 174.650 174.600 -0.011 0.000 1.259 80 S CA -0.525 57.687 58.200 0.021 0.000 1.061 80 S CB -0.106 63.084 63.200 -0.017 0.000 0.910 80 S HN 0.662 nan 8.310 nan 0.000 0.491 81 L N 5.167 126.391 121.223 0.002 0.000 2.628 81 L HA 0.076 4.416 4.340 -0.000 0.000 0.274 81 L C 0.196 177.015 176.870 -0.085 0.000 1.209 81 L CA 0.539 55.363 54.840 -0.026 0.000 0.930 81 L CB -0.734 41.325 42.059 -0.000 0.000 1.183 81 L HN 0.806 nan 8.230 nan 0.000 0.492 82 N N 1.833 120.473 118.700 -0.100 0.000 2.653 82 N HA 0.289 5.029 4.740 -0.000 0.000 0.294 82 N C 0.315 175.737 175.510 -0.147 0.000 1.305 82 N CA -0.115 52.850 53.050 -0.142 0.000 0.827 82 N CB 0.295 38.712 38.487 -0.117 0.000 1.415 82 N HN 0.574 nan 8.380 nan 0.000 0.546 83 E N -0.328 119.799 120.200 -0.122 0.000 2.204 83 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 83 E C 0.644 177.204 176.600 -0.066 0.000 0.990 83 E CA 0.985 57.410 56.400 0.042 0.000 0.821 83 E CB -0.233 29.632 29.700 0.274 0.000 0.750 83 E HN 0.576 nan 8.360 nan 0.000 0.477 84 K N -0.006 120.184 120.400 -0.350 0.000 2.365 84 K HA 0.084 4.404 4.320 -0.000 0.000 0.197 84 K C 1.979 178.464 176.600 -0.192 0.000 1.042 84 K CA 0.958 56.882 56.287 -0.604 0.000 0.987 84 K CB 0.048 32.121 32.500 -0.711 0.000 0.779 84 K HN 0.244 nan 8.250 nan 0.000 0.484 85 M N 0.283 119.821 119.600 -0.102 0.000 2.357 85 M HA 0.029 4.509 4.480 -0.000 0.000 0.266 85 M C 0.387 176.707 176.300 0.033 0.000 1.095 85 M CA 0.267 55.549 55.300 -0.030 0.000 1.156 85 M CB 0.156 32.734 32.600 -0.037 0.000 1.365 85 M HN 0.004 nan 8.290 nan 0.000 0.447 86 L N 1.365 122.615 121.223 0.045 0.000 2.278 86 L HA 0.217 4.557 4.340 -0.000 0.000 0.287 86 L C -0.649 176.312 176.870 0.152 0.000 1.072 86 L CA 0.139 55.026 54.840 0.078 0.000 0.819 86 L CB -0.114 41.965 42.059 0.034 0.000 1.176 86 L HN 0.086 nan 8.230 nan 0.000 0.435 87 H N 4.296 123.397 119.070 0.051 0.000 2.489 87 H HA 0.827 5.383 4.556 -0.000 0.000 0.343 87 H C -1.155 174.188 175.328 0.026 0.000 1.086 87 H CA -0.189 55.893 56.048 0.055 0.000 1.198 87 H CB 1.504 31.298 29.762 0.052 0.000 1.490 87 H HN 0.798 nan 8.280 nan 0.000 0.504 88 A N 4.297 126.878 122.820 -0.397 0.000 2.449 88 A HA 0.524 4.844 4.320 -0.000 0.000 0.302 88 A C -1.206 176.188 177.584 -0.316 0.000 1.048 88 A CA -0.813 51.088 52.037 -0.227 0.000 0.708 88 A CB 1.515 20.448 19.000 -0.111 0.000 1.274 88 A HN 0.831 nan 8.150 nan 0.000 0.410 89 E N 1.004 121.112 120.200 -0.154 0.000 2.244 89 E HA 0.506 4.856 4.350 -0.000 0.000 0.260 89 E C -1.524 175.022 176.600 -0.091 0.000 0.884 89 E CA -0.618 55.705 56.400 -0.129 0.000 0.777 89 E CB 2.386 32.061 29.700 -0.043 0.000 1.197 89 E HN 0.352 nan 8.360 nan 0.000 0.416 90 V N 3.803 123.654 119.914 -0.104 0.000 2.444 90 V HA 0.267 4.386 4.120 -0.000 0.000 0.294 90 V C -0.661 175.388 176.094 -0.075 0.000 1.022 90 V CA -0.852 61.402 62.300 -0.077 0.000 0.850 90 V CB 1.472 33.252 31.823 -0.071 0.000 0.992 90 V HN 0.520 nan 8.190 nan 0.000 0.426 91 L N 6.869 128.061 121.223 -0.052 0.000 2.257 91 L HA 0.534 4.874 4.340 -0.000 0.000 0.290 91 L C -0.353 176.504 176.870 -0.022 0.000 1.044 91 L CA 0.262 55.075 54.840 -0.045 0.000 0.810 91 L CB 0.523 42.564 42.059 -0.029 0.000 1.193 91 L HN 0.399 nan 8.230 nan 0.000 0.425 92 I N 4.869 125.420 120.570 -0.030 0.000 2.396 92 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 92 I C -0.047 176.092 176.117 0.037 0.000 0.999 92 I CA -0.281 61.030 61.300 0.018 0.000 1.310 92 I CB 1.300 39.295 38.000 -0.009 0.000 1.404 92 I HN 0.631 nan 8.210 nan 0.000 0.496 93 N N 6.343 125.109 118.700 0.111 0.000 2.491 93 N HA 0.152 4.892 4.740 -0.000 0.000 0.274 93 N C -1.697 173.928 175.510 0.193 0.000 1.023 93 N CA -0.390 52.728 53.050 0.114 0.000 0.902 93 N CB 0.988 39.534 38.487 0.098 0.000 1.267 93 N HN 0.417 nan 8.380 nan 0.000 0.503 94 Y N 4.396 124.686 120.300 -0.016 0.000 2.402 94 Y HA 0.270 4.820 4.550 -0.000 0.000 0.332 94 Y C 0.653 176.550 175.900 -0.005 0.000 0.960 94 Y CA -0.346 57.689 58.100 -0.108 0.000 1.228 94 Y CB 0.413 38.654 38.460 -0.366 0.000 1.120 94 Y HN 0.688 nan 8.280 nan 0.000 0.491 95 N N 4.124 122.590 118.700 -0.390 0.000 2.708 95 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 95 N C 0.777 176.184 175.510 -0.171 0.000 1.097 95 N CA 1.887 54.701 53.050 -0.394 0.000 0.710 95 N CB -1.122 37.079 38.487 -0.476 0.000 1.032 95 N HN 1.327 nan 8.380 nan 0.000 0.551 96 G N -2.175 106.573 108.800 -0.087 0.000 2.232 96 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.226 96 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.226 96 G C -0.252 174.643 174.900 -0.007 0.000 0.996 96 G CA 0.384 45.458 45.100 -0.044 0.000 0.626 96 G HN 0.397 nan 8.290 nan 0.000 0.509 97 K N 1.431 121.841 120.400 0.017 0.000 2.258 97 K HA 0.518 4.838 4.320 -0.000 0.000 0.284 97 K C 0.045 176.653 176.600 0.015 0.000 1.051 97 K CA -0.085 56.220 56.287 0.030 0.000 0.923 97 K CB 1.430 33.969 32.500 0.064 0.000 1.046 97 K HN 0.400 nan 8.250 nan 0.000 0.474 98 K N 1.597 121.986 120.400 -0.017 0.000 2.244 98 K HA 0.493 4.813 4.320 -0.000 0.000 0.260 98 K C -0.723 175.803 176.600 -0.124 0.000 0.951 98 K CA -0.812 55.447 56.287 -0.047 0.000 0.826 98 K CB 1.964 34.448 32.500 -0.026 0.000 1.108 98 K HN 0.143 nan 8.250 nan 0.000 0.433 99 V N 3.818 123.621 119.914 -0.185 0.000 2.638 99 V HA 0.293 4.413 4.120 -0.000 0.000 0.306 99 V C -1.111 174.852 176.094 -0.217 0.000 1.052 99 V CA -0.994 61.107 62.300 -0.331 0.000 0.885 99 V CB 1.811 33.240 31.823 -0.655 0.000 0.999 99 V HN 0.573 nan 8.190 nan 0.000 0.424 100 L N 4.627 125.739 121.223 -0.184 0.000 2.264 100 L HA 0.850 5.190 4.340 -0.000 0.000 0.289 100 L C 0.519 177.281 176.870 -0.181 0.000 1.044 100 L CA 0.437 55.193 54.840 -0.141 0.000 0.807 100 L CB 1.019 43.024 42.059 -0.090 0.000 1.192 100 L HN 0.727 nan 8.230 nan 0.000 0.425 101 G N 4.769 113.460 108.800 -0.183 0.000 2.356 101 G HA2 0.591 4.551 3.960 -0.000 0.000 0.322 101 G HA3 0.591 4.551 3.960 -0.000 0.000 0.322 101 G C -1.411 173.309 174.900 -0.300 0.000 1.125 101 G CA -0.416 44.555 45.100 -0.216 0.000 0.885 101 G HN 0.521 nan 8.290 nan 0.000 0.467 102 V N 2.939 122.554 119.914 -0.498 0.000 2.588 102 V HA 0.441 4.560 4.120 -0.000 0.000 0.304 102 V C -0.605 175.233 176.094 -0.426 0.000 1.042 102 V CA -0.852 61.105 62.300 -0.571 0.000 0.877 102 V CB 1.629 32.935 31.823 -0.862 0.000 0.996 102 V HN 0.724 nan 8.190 nan 0.000 0.425 103 L N 4.599 125.638 121.223 -0.308 0.000 2.287 103 L HA 0.754 5.094 4.340 -0.000 0.000 0.287 103 L C -0.648 176.137 176.870 -0.141 0.000 1.022 103 L CA 0.299 55.051 54.840 -0.148 0.000 0.814 103 L CB 1.123 43.144 42.059 -0.064 0.000 1.217 103 L HN 0.764 nan 8.230 nan 0.000 0.420 104 N N 3.131 121.874 118.700 0.073 0.000 2.425 104 N HA 0.245 4.985 4.740 -0.000 0.000 0.289 104 N C -1.818 173.835 175.510 0.240 0.000 1.074 104 N CA -0.493 52.698 53.050 0.235 0.000 0.905 104 N CB 1.047 39.750 38.487 0.360 0.000 1.586 104 N HN 0.513 nan 8.380 nan 0.000 0.490 105 Y N 2.464 122.850 120.300 0.144 0.000 2.569 105 Y HA 0.140 4.690 4.550 -0.000 0.000 0.332 105 Y C -0.107 175.861 175.900 0.115 0.000 1.120 105 Y CA 0.373 58.538 58.100 0.108 0.000 1.416 105 Y CB 0.465 38.981 38.460 0.094 0.000 1.210 105 Y HN 0.428 nan 8.280 nan 0.000 0.528 106 D N 6.252 126.437 120.400 -0.359 0.000 2.359 106 D HA 0.049 4.689 4.640 -0.000 0.000 0.230 106 D C 0.450 176.525 176.300 -0.375 0.000 1.118 106 D CA -0.113 53.753 54.000 -0.223 0.000 0.844 106 D CB 1.053 41.782 40.800 -0.119 0.000 1.059 106 D HN 0.716 nan 8.370 nan 0.000 0.493 107 E N 2.570 122.707 120.200 -0.105 0.000 2.077 107 E HA -0.114 4.235 4.350 -0.000 0.000 0.193 107 E C 1.821 178.410 176.600 -0.018 0.000 0.989 107 E CA 0.865 57.275 56.400 0.016 0.000 0.800 107 E CB -0.165 29.601 29.700 0.111 0.000 0.746 107 E HN 0.711 nan 8.360 nan 0.000 0.452 108 G N 1.195 109.977 108.800 -0.029 0.000 2.418 108 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 108 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 108 G C 1.668 176.544 174.900 -0.040 0.000 1.158 108 G CA 0.455 45.541 45.100 -0.023 0.000 0.771 108 G HN 0.171 nan 8.290 nan 0.000 0.545 109 L N -0.522 120.657 121.223 -0.074 0.000 2.446 109 L HA 0.174 4.514 4.340 -0.000 0.000 0.219 109 L C 0.991 177.830 176.870 -0.053 0.000 1.116 109 L CA 0.431 55.231 54.840 -0.066 0.000 0.844 109 L CB -0.091 41.929 42.059 -0.066 0.000 0.970 109 L HN 0.212 nan 8.230 nan 0.000 0.457 110 D N -0.750 119.571 120.400 -0.131 0.000 2.699 110 D HA -0.294 4.346 4.640 -0.000 0.000 0.239 110 D C -0.708 175.572 176.300 -0.034 0.000 1.136 110 D CA 0.690 54.641 54.000 -0.082 0.000 0.668 110 D CB -0.937 39.913 40.800 0.084 0.000 1.060 110 D HN 0.311 nan 8.370 nan 0.000 0.429 111 Y N -1.083 118.927 120.300 -0.484 0.000 2.519 111 Y HA 0.459 5.009 4.550 -0.000 0.000 0.336 111 Y C -2.541 173.201 175.900 -0.263 0.000 1.089 111 Y CA -1.998 55.969 58.100 -0.223 0.000 1.025 111 Y CB 1.879 40.261 38.460 -0.131 0.000 1.318 111 Y HN -0.143 nan 8.280 nan 0.000 0.452 112 P HA 0.161 nan 4.420 nan 0.000 0.274 112 P C -0.785 176.373 177.300 -0.237 0.000 1.470 112 P CA 0.173 63.160 63.100 -0.189 0.000 1.001 112 P CB 0.696 32.325 31.700 -0.118 0.000 1.332 113 V N 5.675 125.614 119.914 0.042 0.000 2.572 113 V HA 0.117 4.237 4.120 -0.000 0.000 0.291 113 V C 0.951 177.138 176.094 0.154 0.000 1.039 113 V CA 0.439 62.849 62.300 0.182 0.000 1.055 113 V CB 0.065 32.011 31.823 0.205 0.000 0.969 113 V HN 0.469 nan 8.190 nan 0.000 0.482 114 M N 7.077 126.763 119.600 0.144 0.000 2.167 114 M HA 0.528 5.008 4.480 -0.000 0.000 0.333 114 M C -0.848 175.575 176.300 0.205 0.000 1.030 114 M CA -0.384 54.971 55.300 0.091 0.000 0.963 114 M CB 1.295 33.903 32.600 0.013 0.000 1.589 114 M HN 0.792 nan 8.290 nan 0.000 0.431 115 Y N 0.939 121.262 120.300 0.038 0.000 2.638 115 Y HA 0.995 5.545 4.550 -0.000 0.000 0.339 115 Y C -1.415 174.530 175.900 0.075 0.000 1.084 115 Y CA -1.399 56.740 58.100 0.066 0.000 1.068 115 Y CB 1.457 39.954 38.460 0.062 0.000 1.294 115 Y HN 0.661 nan 8.280 nan 0.000 0.480 116 A N 1.753 124.720 122.820 0.244 0.000 2.520 116 A HA 0.795 5.115 4.320 -0.000 0.000 0.298 116 A C -1.663 176.099 177.584 0.296 0.000 1.051 116 A CA -1.112 51.010 52.037 0.142 0.000 0.690 116 A CB 1.909 21.010 19.000 0.167 0.000 1.281 116 A HN 0.694 nan 8.150 nan 0.000 0.402 117 K N 1.069 121.538 120.400 0.115 0.000 2.464 117 K HA 0.336 4.656 4.320 -0.000 0.000 0.253 117 K C -0.903 175.682 176.600 -0.025 0.000 0.933 117 K CA -0.617 55.766 56.287 0.160 0.000 0.801 117 K CB 2.857 35.464 32.500 0.177 0.000 1.271 117 K HN 0.885 nan 8.250 nan 0.000 0.430 118 E N 2.221 122.451 120.200 0.050 0.000 2.384 118 E HA 0.174 4.524 4.350 -0.000 0.000 0.266 118 E C -0.628 175.973 176.600 0.001 0.000 1.012 118 E CA -0.478 55.905 56.400 -0.029 0.000 0.901 118 E CB 0.767 30.535 29.700 0.113 0.000 0.967 118 E HN 0.375 nan 8.360 nan 0.000 0.435 119 V N 1.775 121.672 119.914 -0.027 0.000 3.102 119 V HA 0.565 4.685 4.120 -0.000 0.000 0.312 119 V C -0.361 175.732 176.094 -0.002 0.000 1.135 119 V CA -1.071 61.226 62.300 -0.005 0.000 1.022 119 V CB 1.364 33.180 31.823 -0.012 0.000 1.056 119 V HN 0.670 nan 8.190 nan 0.000 0.436 120 L N 0.000 121.227 121.223 0.006 0.000 2.949 120 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 120 L CA 0.000 54.844 54.840 0.006 0.000 0.813 120 L CB 0.000 42.065 42.059 0.010 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502