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 2qrw_1_K DATA FIRST_RESID 2 DATA SEQUENCE PKSFYDAVGG AKTFDAIVSR FYAQVAEDEV LRRVYPEDDL AGAEERLRMF DATA SEQUENCE LEQYWGGPRT YSEQRGHPRL RMRHAPFRIS LIERDAFLRC MHTAVASIDS DATA SEQUENCE ETLDDEHRRE LLDYLEMAAH SLVNSPF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.332 177.300 0.053 0.000 1.155 2 P CA 0.000 63.125 63.100 0.041 0.000 0.800 2 P CB 0.000 31.728 31.700 0.047 0.000 0.726 3 K N 0.896 121.331 120.400 0.057 0.000 2.258 3 K HA 0.454 4.773 4.320 -0.002 0.000 0.264 3 K C 0.504 177.170 176.600 0.110 0.000 1.007 3 K CA -0.174 56.155 56.287 0.070 0.000 0.941 3 K CB 0.518 33.046 32.500 0.047 0.000 0.966 3 K HN 0.578 nan 8.250 nan 0.000 0.480 4 S N 2.639 118.423 115.700 0.140 0.000 2.585 4 S HA 0.019 4.488 4.470 -0.002 0.000 0.273 4 S C 1.066 175.843 174.600 0.294 0.000 1.339 4 S CA -0.608 57.721 58.200 0.216 0.000 1.028 4 S CB 0.548 63.886 63.200 0.230 0.000 0.906 4 S HN 0.688 nan 8.310 nan 0.000 0.528 5 F N 1.828 121.929 119.950 0.250 0.000 2.091 5 F HA -0.178 4.348 4.527 -0.002 0.000 0.299 5 F C 2.112 178.095 175.800 0.305 0.000 1.103 5 F CA 2.035 60.224 58.000 0.316 0.000 1.228 5 F CB -0.522 38.738 39.000 0.433 0.000 0.984 5 F HN 0.844 nan 8.300 nan 0.000 0.477 6 Y N 1.491 122.122 120.300 0.553 0.000 2.081 6 Y HA -0.339 4.210 4.550 -0.001 0.000 0.280 6 Y C 2.309 178.355 175.900 0.243 0.000 1.163 6 Y CA 2.340 60.723 58.100 0.472 0.000 1.135 6 Y CB -0.872 37.760 38.460 0.286 0.000 0.970 6 Y HN 0.097 nan 8.280 nan 0.000 0.498 7 D N -0.072 120.458 120.400 0.217 0.000 2.117 7 D HA -0.157 4.482 4.640 -0.002 0.000 0.197 7 D C 2.317 178.558 176.300 -0.098 0.000 0.987 7 D CA 1.422 55.437 54.000 0.025 0.000 0.829 7 D CB -0.691 40.173 40.800 0.106 0.000 0.961 7 D HN 0.492 nan 8.370 nan 0.000 0.460 8 A N 0.728 123.479 122.820 -0.115 0.000 1.948 8 A HA -0.169 4.150 4.320 -0.002 0.000 0.220 8 A C 2.238 179.536 177.584 -0.476 0.000 1.177 8 A CA 2.035 53.889 52.037 -0.305 0.000 0.636 8 A CB -0.584 18.198 19.000 -0.363 0.000 0.815 8 A HN 0.266 nan 8.150 nan 0.000 0.449 9 V N -4.340 115.296 119.914 -0.463 0.000 3.596 9 V HA 0.569 4.688 4.120 -0.002 0.000 0.289 9 V C 1.179 177.068 176.094 -0.342 0.000 1.336 9 V CA 0.647 62.660 62.300 -0.478 0.000 1.137 9 V CB -0.709 30.799 31.823 -0.525 0.000 0.966 9 V HN 1.544 nan 8.190 nan 0.000 0.428 10 G N -1.137 107.493 108.800 -0.283 0.000 2.134 10 G HA2 0.136 4.095 3.960 -0.002 0.000 0.209 10 G HA3 0.136 4.095 3.960 -0.002 0.000 0.209 10 G C 1.122 175.862 174.900 -0.268 0.000 0.993 10 G CA 0.163 45.122 45.100 -0.234 0.000 0.669 10 G HN 1.934 nan 8.290 nan 0.000 0.519 11 G N 0.197 108.729 108.800 -0.447 0.000 2.602 11 G HA2 0.075 4.034 3.960 -0.002 0.000 0.306 11 G HA3 0.075 4.034 3.960 -0.002 0.000 0.306 11 G C 1.730 176.397 174.900 -0.389 0.000 1.301 11 G CA 2.426 46.958 45.100 -0.946 0.000 0.974 11 G HN 1.937 nan 8.290 nan 0.000 0.547 12 A N -0.580 122.175 122.820 -0.108 0.000 1.927 12 A HA -0.150 4.169 4.320 -0.002 0.000 0.220 12 A C 2.339 180.007 177.584 0.139 0.000 1.185 12 A CA 3.026 55.185 52.037 0.203 0.000 0.639 12 A CB -0.576 18.556 19.000 0.220 0.000 0.820 12 A HN 0.889 nan 8.150 nan 0.000 0.451 13 K N -1.295 119.128 120.400 0.038 0.000 2.097 13 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 13 K C 2.050 178.646 176.600 -0.008 0.000 1.049 13 K CA 1.780 58.077 56.287 0.017 0.000 0.933 13 K CB -0.255 32.234 32.500 -0.018 0.000 0.717 13 K HN 0.502 nan 8.250 nan 0.000 0.442 14 T N 0.389 114.898 114.554 -0.075 0.000 2.737 14 T HA -0.077 4.272 4.350 -0.002 0.000 0.265 14 T C 1.485 176.074 174.700 -0.184 0.000 1.038 14 T CA 1.294 63.282 62.100 -0.187 0.000 1.144 14 T CB -0.277 68.384 68.868 -0.345 0.000 0.866 14 T HN 0.131 nan 8.240 nan 0.000 0.434 15 F N 1.608 121.570 119.950 0.020 0.000 2.186 15 F HA -0.029 4.497 4.527 -0.001 0.000 0.299 15 F C 2.338 178.204 175.800 0.110 0.000 1.090 15 F CA 0.927 58.987 58.000 0.101 0.000 1.307 15 F CB -0.499 38.617 39.000 0.194 0.000 1.019 15 F HN 0.116 nan 8.300 nan 0.000 0.489 16 D N 0.177 120.725 120.400 0.248 0.000 2.123 16 D HA -0.184 4.455 4.640 -0.002 0.000 0.196 16 D C 2.230 178.603 176.300 0.121 0.000 0.992 16 D CA 1.456 55.559 54.000 0.172 0.000 0.833 16 D CB -0.292 40.585 40.800 0.128 0.000 0.954 16 D HN 0.151 nan 8.370 nan 0.000 0.455 17 A N 0.190 123.051 122.820 0.067 0.000 1.877 17 A HA -0.118 4.201 4.320 -0.002 0.000 0.216 17 A C 2.548 180.163 177.584 0.052 0.000 1.186 17 A CA 1.376 53.435 52.037 0.036 0.000 0.620 17 A CB -0.841 18.151 19.000 -0.013 0.000 0.822 17 A HN 0.368 nan 8.150 nan 0.000 0.443 18 I N -0.440 120.151 120.570 0.034 0.000 2.142 18 I HA -0.224 3.945 4.170 -0.002 0.000 0.240 18 I C 2.328 178.538 176.117 0.156 0.000 1.078 18 I CA 1.368 62.696 61.300 0.046 0.000 1.343 18 I CB -0.294 37.691 38.000 -0.026 0.000 1.046 18 I HN 0.162 nan 8.210 nan 0.000 0.405 19 V N 0.722 120.769 119.914 0.221 0.000 2.453 19 V HA -0.210 3.909 4.120 -0.002 0.000 0.247 19 V C 2.540 178.857 176.094 0.371 0.000 1.048 19 V CA 2.004 64.507 62.300 0.338 0.000 1.049 19 V CB -0.673 31.358 31.823 0.346 0.000 0.672 19 V HN 0.553 nan 8.190 nan 0.000 0.457 20 S N 0.586 116.422 115.700 0.228 0.000 2.383 20 S HA -0.185 4.284 4.470 -0.002 0.000 0.227 20 S C 2.050 176.744 174.600 0.156 0.000 1.026 20 S CA 1.072 59.377 58.200 0.175 0.000 0.981 20 S CB -0.392 62.870 63.200 0.102 0.000 0.818 20 S HN 0.549 nan 8.310 nan 0.000 0.472 21 R N 0.054 120.632 120.500 0.131 0.000 2.090 21 R HA 0.138 4.477 4.340 -0.002 0.000 0.228 21 R C 2.108 178.451 176.300 0.072 0.000 1.110 21 R CA 1.278 57.424 56.100 0.077 0.000 0.973 21 R CB -0.533 29.798 30.300 0.053 0.000 0.869 21 R HN 0.498 nan 8.270 nan 0.000 0.440 22 F N 0.380 120.321 119.950 -0.016 0.000 2.069 22 F HA -0.261 4.265 4.527 -0.002 0.000 0.298 22 F C 1.687 177.380 175.800 -0.178 0.000 1.113 22 F CA 1.477 59.408 58.000 -0.116 0.000 1.214 22 F CB -0.487 38.438 39.000 -0.126 0.000 0.978 22 F HN -0.062 nan 8.300 nan 0.000 0.474 23 Y N 0.318 120.490 120.300 -0.213 0.000 2.274 23 Y HA -0.155 4.394 4.550 -0.002 0.000 0.290 23 Y C 2.588 178.307 175.900 -0.302 0.000 1.145 23 Y CA 1.423 59.312 58.100 -0.352 0.000 1.203 23 Y CB -0.929 37.470 38.460 -0.102 0.000 0.984 23 Y HN 0.217 nan 8.280 nan 0.000 0.533 24 A N -0.384 122.402 122.820 -0.058 0.000 1.902 24 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 24 A C 2.125 179.615 177.584 -0.155 0.000 1.181 24 A CA 1.481 53.474 52.037 -0.073 0.000 0.623 24 A CB -0.427 18.557 19.000 -0.028 0.000 0.818 24 A HN 0.336 nan 8.150 nan 0.000 0.443 25 Q N -0.261 119.402 119.800 -0.227 0.000 2.119 25 Q HA -0.088 4.251 4.340 -0.002 0.000 0.201 25 Q C 2.332 178.126 176.000 -0.342 0.000 0.972 25 Q CA 1.476 57.131 55.803 -0.247 0.000 0.847 25 Q CB -0.817 27.779 28.738 -0.236 0.000 0.903 25 Q HN 0.479 nan 8.270 nan 0.000 0.433 26 V N 1.448 121.008 119.914 -0.590 0.000 2.332 26 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 26 V C 2.392 178.285 176.094 -0.335 0.000 1.055 26 V CA 1.816 63.735 62.300 -0.635 0.000 1.038 26 V CB -1.100 30.015 31.823 -1.180 0.000 0.651 26 V HN 0.336 nan 8.190 nan 0.000 0.450 27 A N -0.665 122.005 122.820 -0.250 0.000 2.024 27 A HA -0.187 4.132 4.320 -0.002 0.000 0.220 27 A C 1.974 179.504 177.584 -0.091 0.000 1.164 27 A CA 1.590 53.553 52.037 -0.122 0.000 0.643 27 A CB -0.291 18.667 19.000 -0.071 0.000 0.806 27 A HN 0.526 nan 8.150 nan 0.000 0.451 28 E N 0.275 120.411 120.200 -0.106 0.000 2.463 28 E HA 0.052 4.401 4.350 -0.002 0.000 0.193 28 E C -0.511 176.049 176.600 -0.067 0.000 1.041 28 E CA -0.028 56.329 56.400 -0.072 0.000 0.879 28 E CB 0.059 29.720 29.700 -0.065 0.000 0.997 28 E HN 0.585 nan 8.360 nan 0.000 0.478 29 D N 0.868 121.217 120.400 -0.085 0.000 2.349 29 D HA 0.065 4.704 4.640 -0.002 0.000 0.232 29 D C 0.323 176.607 176.300 -0.027 0.000 1.071 29 D CA -0.149 53.813 54.000 -0.062 0.000 0.832 29 D CB 1.202 41.946 40.800 -0.094 0.000 1.086 29 D HN -0.190 nan 8.370 nan 0.000 0.504 30 E N 2.098 122.292 120.200 -0.010 0.000 2.265 30 E HA -0.109 4.240 4.350 -0.002 0.000 0.196 30 E C 1.805 178.418 176.600 0.022 0.000 0.996 30 E CA 0.636 57.039 56.400 0.006 0.000 0.832 30 E CB 0.020 29.724 29.700 0.007 0.000 0.756 30 E HN 0.282 nan 8.360 nan 0.000 0.491 31 V N 0.217 120.148 119.914 0.028 0.000 2.300 31 V HA -0.116 4.003 4.120 -0.002 0.000 0.241 31 V C 1.816 177.951 176.094 0.069 0.000 1.034 31 V CA 0.974 63.305 62.300 0.052 0.000 1.021 31 V CB -0.273 31.588 31.823 0.063 0.000 0.662 31 V HN 0.200 nan 8.190 nan 0.000 0.458 32 L N 0.695 121.959 121.223 0.068 0.000 2.240 32 L HA 0.010 4.349 4.340 -0.002 0.000 0.211 32 L C 2.569 179.519 176.870 0.133 0.000 1.106 32 L CA 1.594 56.513 54.840 0.132 0.000 0.793 32 L CB -1.199 40.919 42.059 0.098 0.000 0.927 32 L HN 0.455 nan 8.230 nan 0.000 0.446 33 R N -0.646 119.878 120.500 0.039 0.000 2.193 33 R HA -0.095 4.244 4.340 -0.002 0.000 0.229 33 R C 1.446 177.792 176.300 0.077 0.000 1.110 33 R CA 0.880 57.001 56.100 0.035 0.000 0.988 33 R CB -0.210 30.089 30.300 -0.001 0.000 0.871 33 R HN 0.164 nan 8.270 nan 0.000 0.458 34 R N 0.622 121.170 120.500 0.079 0.000 2.300 34 R HA 0.124 4.463 4.340 -0.002 0.000 0.199 34 R C 1.622 177.976 176.300 0.090 0.000 0.920 34 R CA 0.387 56.534 56.100 0.078 0.000 1.046 34 R CB 0.337 30.676 30.300 0.065 0.000 0.984 34 R HN 0.189 nan 8.270 nan 0.000 0.493 35 V N -0.605 119.366 119.914 0.095 0.000 2.690 35 V HA 0.063 4.182 4.120 -0.002 0.000 0.240 35 V C 0.585 176.605 176.094 -0.125 0.000 1.078 35 V CA 0.424 62.722 62.300 -0.003 0.000 1.102 35 V CB -0.294 31.482 31.823 -0.079 0.000 0.800 35 V HN -0.005 nan 8.190 nan 0.000 0.479 36 Y N 2.418 122.656 120.300 -0.103 0.000 2.379 36 Y HA 0.286 4.835 4.550 -0.001 0.000 0.337 36 Y C -1.816 174.099 175.900 0.026 0.000 1.238 36 Y CA -2.357 55.697 58.100 -0.076 0.000 1.405 36 Y CB -0.312 38.141 38.460 -0.011 0.000 1.310 36 Y HN 0.129 nan 8.280 nan 0.000 0.569 37 P HA 0.023 nan 4.420 nan 0.000 0.269 37 P C -0.205 177.190 177.300 0.158 0.000 1.252 37 P CA -0.154 63.050 63.100 0.173 0.000 0.780 37 P CB 1.018 32.821 31.700 0.172 0.000 0.829 38 E N 3.028 123.302 120.200 0.124 0.000 2.160 38 E HA -0.239 4.110 4.350 -0.002 0.000 0.195 38 E C 0.869 177.519 176.600 0.083 0.000 0.991 38 E CA 1.689 58.148 56.400 0.098 0.000 0.810 38 E CB -0.683 29.062 29.700 0.076 0.000 0.742 38 E HN 0.395 nan 8.360 nan 0.000 0.466 39 D N -0.657 119.791 120.400 0.080 0.000 2.340 39 D HA 0.011 4.650 4.640 -0.002 0.000 0.217 39 D C 0.014 176.352 176.300 0.063 0.000 1.081 39 D CA 0.130 54.167 54.000 0.062 0.000 0.842 39 D CB 0.146 40.979 40.800 0.054 0.000 0.934 39 D HN 0.191 nan 8.370 nan 0.000 0.511 40 D N -0.292 120.157 120.400 0.081 0.000 2.914 40 D HA 0.155 4.794 4.640 -0.002 0.000 0.349 40 D C 1.294 177.643 176.300 0.080 0.000 1.540 40 D CA -0.211 53.835 54.000 0.076 0.000 0.778 40 D CB -0.111 40.742 40.800 0.089 0.000 1.213 40 D HN 0.029 nan 8.370 nan 0.000 0.451 41 L N -0.063 121.202 121.223 0.069 0.000 2.156 41 L HA 0.078 4.417 4.340 -0.002 0.000 0.208 41 L C 2.415 179.223 176.870 -0.103 0.000 1.095 41 L CA 1.276 56.144 54.840 0.045 0.000 0.770 41 L CB -0.203 41.900 42.059 0.074 0.000 0.914 41 L HN 0.166 nan 8.230 nan 0.000 0.439 42 A N 0.279 123.064 122.820 -0.059 0.000 1.898 42 A HA -0.072 4.247 4.320 -0.002 0.000 0.216 42 A C 2.390 179.932 177.584 -0.070 0.000 1.181 42 A CA 1.559 53.548 52.037 -0.081 0.000 0.620 42 A CB -1.131 17.850 19.000 -0.030 0.000 0.819 42 A HN 0.407 nan 8.150 nan 0.000 0.442 43 G N -0.533 108.255 108.800 -0.019 0.000 2.408 43 G HA2 0.047 4.006 3.960 -0.002 0.000 0.217 43 G HA3 0.047 4.006 3.960 -0.002 0.000 0.217 43 G C 1.711 176.628 174.900 0.028 0.000 1.150 43 G CA 1.359 46.467 45.100 0.013 0.000 0.776 43 G HN 0.748 nan 8.290 nan 0.000 0.542 44 A N 0.851 123.688 122.820 0.028 0.000 1.873 44 A HA -0.024 4.295 4.320 -0.002 0.000 0.215 44 A C 2.140 179.728 177.584 0.007 0.000 1.186 44 A CA 2.014 54.117 52.037 0.111 0.000 0.616 44 A CB -0.512 18.649 19.000 0.267 0.000 0.823 44 A HN 0.483 nan 8.150 nan 0.000 0.442 45 E N -0.132 119.818 120.200 -0.417 0.000 2.058 45 E HA -0.284 4.065 4.350 -0.002 0.000 0.194 45 E C 2.014 178.589 176.600 -0.041 0.000 0.997 45 E CA 1.557 57.644 56.400 -0.523 0.000 0.801 45 E CB -0.231 29.065 29.700 -0.674 0.000 0.746 45 E HN 0.743 nan 8.360 nan 0.000 0.450 46 E N 0.212 120.404 120.200 -0.013 0.000 2.085 46 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 46 E C 2.237 178.930 176.600 0.155 0.000 0.994 46 E CA 1.102 57.547 56.400 0.075 0.000 0.801 46 E CB 0.033 29.765 29.700 0.053 0.000 0.743 46 E HN 0.206 nan 8.360 nan 0.000 0.453 47 R N -0.069 120.538 120.500 0.178 0.000 2.081 47 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 47 R C 2.542 179.056 176.300 0.357 0.000 1.131 47 R CA 1.144 57.412 56.100 0.280 0.000 0.960 47 R CB -0.367 30.087 30.300 0.257 0.000 0.856 47 R HN 0.221 nan 8.270 nan 0.000 0.436 48 L N 1.279 122.698 121.223 0.325 0.000 2.046 48 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 48 L C 2.417 179.496 176.870 0.348 0.000 1.077 48 L CA 1.714 56.773 54.840 0.366 0.000 0.747 48 L CB -0.472 41.858 42.059 0.452 0.000 0.896 48 L HN 0.011 nan 8.230 nan 0.000 0.432 49 R N -0.866 119.811 120.500 0.296 0.000 2.083 49 R HA -0.193 4.146 4.340 -0.002 0.000 0.237 49 R C 2.237 178.661 176.300 0.207 0.000 1.137 49 R CA 2.242 58.500 56.100 0.264 0.000 0.951 49 R CB -0.302 30.132 30.300 0.224 0.000 0.851 49 R HN 0.394 nan 8.270 nan 0.000 0.434 50 M N -0.397 119.339 119.600 0.226 0.000 2.108 50 M HA -0.176 4.303 4.480 -0.002 0.000 0.261 50 M C 2.132 178.536 176.300 0.173 0.000 1.066 50 M CA 1.617 57.049 55.300 0.220 0.000 1.107 50 M CB -0.444 32.343 32.600 0.313 0.000 1.356 50 M HN 0.201 nan 8.290 nan 0.000 0.406 51 F N 1.433 121.385 119.950 0.003 0.000 2.113 51 F HA -0.150 4.375 4.527 -0.002 0.000 0.297 51 F C 1.890 177.578 175.800 -0.188 0.000 1.103 51 F CA 1.548 59.308 58.000 -0.401 0.000 1.248 51 F CB -0.322 38.351 39.000 -0.546 0.000 0.999 51 F HN -0.061 nan 8.300 nan 0.000 0.475 52 L N 0.177 121.341 121.223 -0.098 0.000 2.046 52 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 52 L C 2.463 179.087 176.870 -0.410 0.000 1.077 52 L CA 1.640 56.406 54.840 -0.123 0.000 0.747 52 L CB -0.816 41.434 42.059 0.319 0.000 0.896 52 L HN 0.197 nan 8.230 nan 0.000 0.432 53 E N -0.266 119.671 120.200 -0.439 0.000 2.085 53 E HA -0.326 4.023 4.350 -0.002 0.000 0.194 53 E C 2.136 178.452 176.600 -0.473 0.000 0.994 53 E CA 1.584 57.676 56.400 -0.515 0.000 0.801 53 E CB -0.108 29.455 29.700 -0.230 0.000 0.743 53 E HN 0.515 nan 8.360 nan 0.000 0.453 54 Q N 0.063 119.631 119.800 -0.387 0.000 2.046 54 Q HA -0.210 4.129 4.340 -0.002 0.000 0.200 54 Q C 2.083 177.804 176.000 -0.465 0.000 0.975 54 Q CA 1.208 56.792 55.803 -0.363 0.000 0.836 54 Q CB -0.222 28.375 28.738 -0.235 0.000 0.896 54 Q HN 0.328 nan 8.270 nan 0.000 0.428 55 Y N -0.570 119.241 120.300 -0.815 0.000 2.165 55 Y HA -0.232 4.317 4.550 -0.002 0.000 0.286 55 Y C 0.739 176.114 175.900 -0.876 0.000 1.155 55 Y CA 1.819 59.317 58.100 -1.002 0.000 1.164 55 Y CB -0.182 37.402 38.460 -1.459 0.000 0.978 55 Y HN 0.218 nan 8.280 nan 0.000 0.513 56 W N 0.022 121.109 121.300 -0.354 0.000 3.400 56 W HA 0.341 5.000 4.660 -0.001 0.000 0.347 56 W C 1.372 177.852 176.519 -0.066 0.000 1.218 56 W CA 0.600 57.815 57.345 -0.217 0.000 1.837 56 W CB 0.194 29.681 29.460 0.045 0.000 1.067 56 W HN 0.255 nan 8.180 nan 0.000 0.701 57 G N -0.289 108.455 108.800 -0.093 0.000 2.159 57 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.227 57 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.227 57 G C 0.640 175.424 174.900 -0.193 0.000 0.986 57 G CA -0.456 44.599 45.100 -0.075 0.000 0.651 57 G HN 0.501 nan 8.290 nan 0.000 0.523 58 G N 0.182 108.669 108.800 -0.521 0.000 2.504 58 G HA2 0.628 4.587 3.960 -0.002 0.000 0.257 58 G HA3 0.628 4.587 3.960 -0.002 0.000 0.257 58 G C -1.904 172.661 174.900 -0.559 0.000 1.451 58 G CA -0.546 43.876 45.100 -1.130 0.000 1.059 58 G HN 0.236 nan 8.290 nan 0.000 0.550 59 P HA 0.141 nan 4.420 nan 0.000 0.265 59 P C 0.107 177.309 177.300 -0.163 0.000 1.187 59 P CA 0.236 63.204 63.100 -0.220 0.000 0.766 59 P CB 0.495 32.111 31.700 -0.141 0.000 0.820 60 R N 1.264 121.706 120.500 -0.096 0.000 2.568 60 R HA 0.090 4.429 4.340 -0.002 0.000 0.288 60 R C 0.948 177.248 176.300 -0.000 0.000 1.077 60 R CA 0.117 56.186 56.100 -0.050 0.000 1.102 60 R CB -0.392 29.878 30.300 -0.050 0.000 1.278 60 R HN 0.498 nan 8.270 nan 0.000 0.560 61 T N 0.293 114.849 114.554 0.003 0.000 2.759 61 T HA -0.232 4.117 4.350 -0.002 0.000 0.269 61 T C 1.363 176.088 174.700 0.042 0.000 1.042 61 T CA 1.226 63.335 62.100 0.016 0.000 1.140 61 T CB -0.287 68.593 68.868 0.020 0.000 0.864 61 T HN 0.375 nan 8.240 nan 0.000 0.455 62 Y N 2.898 123.197 120.300 -0.002 0.000 2.040 62 Y HA -0.296 4.253 4.550 -0.002 0.000 0.275 62 Y C 2.780 178.706 175.900 0.042 0.000 1.171 62 Y CA 2.071 60.199 58.100 0.047 0.000 1.123 62 Y CB -0.632 37.884 38.460 0.092 0.000 0.963 62 Y HN 0.322 nan 8.280 nan 0.000 0.493 63 S N -0.493 115.299 115.700 0.154 0.000 2.383 63 S HA -0.252 4.217 4.470 -0.002 0.000 0.229 63 S C 1.731 176.285 174.600 -0.077 0.000 1.030 63 S CA 1.558 59.793 58.200 0.057 0.000 1.002 63 S CB -0.693 62.560 63.200 0.088 0.000 0.829 63 S HN 0.702 nan 8.310 nan 0.000 0.467 64 E N 0.854 121.016 120.200 -0.063 0.000 2.051 64 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 64 E C 2.567 179.105 176.600 -0.105 0.000 0.991 64 E CA 1.322 57.678 56.400 -0.074 0.000 0.799 64 E CB -0.123 29.549 29.700 -0.047 0.000 0.748 64 E HN 0.508 nan 8.360 nan 0.000 0.449 65 Q N -0.198 119.520 119.800 -0.137 0.000 2.137 65 Q HA 0.015 4.354 4.340 -0.002 0.000 0.198 65 Q C 1.773 177.645 176.000 -0.212 0.000 0.960 65 Q CA 0.944 56.656 55.803 -0.151 0.000 0.847 65 Q CB 0.347 29.003 28.738 -0.136 0.000 0.915 65 Q HN 0.140 nan 8.270 nan 0.000 0.448 66 R N -0.852 119.435 120.500 -0.355 0.000 2.446 66 R HA 0.293 4.632 4.340 -0.002 0.000 0.254 66 R C 0.890 177.046 176.300 -0.241 0.000 0.918 66 R CA 0.638 56.504 56.100 -0.390 0.000 1.069 66 R CB 0.787 30.586 30.300 -0.835 0.000 1.194 66 R HN 0.239 nan 8.270 nan 0.000 0.534 67 G N 1.602 110.283 108.800 -0.198 0.000 2.593 67 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.237 67 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.237 67 G C -0.578 174.316 174.900 -0.010 0.000 1.312 67 G CA -0.383 44.630 45.100 -0.145 0.000 0.896 67 G HN 0.321 nan 8.290 nan 0.000 0.574 68 H N 1.463 120.587 119.070 0.090 0.000 2.948 68 H HA 0.157 4.712 4.556 -0.002 0.000 0.351 68 H C -0.958 174.509 175.328 0.232 0.000 1.079 68 H CA -0.305 55.834 56.048 0.152 0.000 1.407 68 H CB 0.253 30.071 29.762 0.093 0.000 1.373 68 H HN 0.184 nan 8.280 nan 0.000 0.605 69 P HA -0.140 nan 4.420 nan 0.000 0.215 69 P C 0.154 177.577 177.300 0.205 0.000 1.153 69 P CA 1.310 64.644 63.100 0.391 0.000 0.853 69 P CB 0.232 32.101 31.700 0.281 0.000 0.788 70 R N -1.461 119.132 120.500 0.156 0.000 3.301 70 R HA -0.184 4.155 4.340 -0.002 0.000 0.249 70 R C 0.898 177.238 176.300 0.066 0.000 0.964 70 R CA -0.216 55.940 56.100 0.092 0.000 0.653 70 R CB -2.144 28.213 30.300 0.095 0.000 1.043 70 R HN 0.303 nan 8.270 nan 0.000 0.454 71 L N -0.483 120.764 121.223 0.041 0.000 2.083 71 L HA -0.202 4.137 4.340 -0.002 0.000 0.209 71 L C 2.611 179.573 176.870 0.152 0.000 1.083 71 L CA 1.290 56.177 54.840 0.079 0.000 0.752 71 L CB -0.373 41.649 42.059 -0.062 0.000 0.899 71 L HN 0.318 nan 8.230 nan 0.000 0.433 72 R N -0.337 120.184 120.500 0.036 0.000 2.083 72 R HA -0.135 4.204 4.340 -0.002 0.000 0.237 72 R C 2.178 178.504 176.300 0.043 0.000 1.137 72 R CA 1.323 57.433 56.100 0.017 0.000 0.951 72 R CB -0.380 29.903 30.300 -0.028 0.000 0.851 72 R HN 0.318 nan 8.270 nan 0.000 0.434 73 M N -0.165 119.452 119.600 0.028 0.000 2.254 73 M HA -0.064 4.415 4.480 -0.002 0.000 0.265 73 M C 2.020 178.317 176.300 -0.004 0.000 1.066 73 M CA 1.273 56.576 55.300 0.005 0.000 1.123 73 M CB -0.704 31.897 32.600 0.000 0.000 1.388 73 M HN -0.052 nan 8.290 nan 0.000 0.425 74 R N -0.956 119.554 120.500 0.016 0.000 2.148 74 R HA -0.122 4.217 4.340 -0.002 0.000 0.227 74 R C 1.412 177.640 176.300 -0.119 0.000 1.103 74 R CA 1.148 57.216 56.100 -0.053 0.000 0.983 74 R CB -0.234 30.025 30.300 -0.068 0.000 0.874 74 R HN 0.470 nan 8.270 nan 0.000 0.451 75 H N -1.635 117.456 119.070 0.035 0.000 2.551 75 H HA 0.310 4.865 4.556 -0.002 0.000 0.271 75 H C 1.506 176.845 175.328 0.019 0.000 0.984 75 H CA 0.456 56.580 56.048 0.126 0.000 1.164 75 H CB 0.432 30.217 29.762 0.038 0.000 1.437 75 H HN 0.199 nan 8.280 nan 0.000 0.550 76 A N 1.704 124.529 122.820 0.008 0.000 1.948 76 A HA -0.126 4.193 4.320 -0.002 0.000 0.220 76 A C -0.148 177.313 177.584 -0.205 0.000 1.177 76 A CA 1.318 53.309 52.037 -0.077 0.000 0.636 76 A CB -1.211 17.742 19.000 -0.077 0.000 0.815 76 A HN 0.316 nan 8.150 nan 0.000 0.449 77 P HA 0.025 nan 4.420 nan 0.000 0.230 77 P C -0.287 176.532 177.300 -0.801 0.000 1.158 77 P CA 0.698 63.381 63.100 -0.696 0.000 0.769 77 P CB -0.058 31.054 31.700 -0.980 0.000 0.807 78 F N -0.994 118.933 119.950 -0.039 0.000 2.480 78 F HA 0.423 4.949 4.527 -0.001 0.000 0.329 78 F C 1.079 176.863 175.800 -0.028 0.000 1.091 78 F CA -1.229 56.750 58.000 -0.035 0.000 0.972 78 F CB 1.267 40.232 39.000 -0.057 0.000 1.150 78 F HN -0.551 nan 8.300 nan 0.000 0.467 79 R N 3.203 123.796 120.500 0.156 0.000 2.308 79 R HA 0.385 4.724 4.340 -0.002 0.000 0.325 79 R C -0.909 175.438 176.300 0.078 0.000 1.161 79 R CA -0.139 56.007 56.100 0.077 0.000 1.022 79 R CB 0.083 30.425 30.300 0.070 0.000 1.091 79 R HN 0.606 nan 8.270 nan 0.000 0.497 80 I N 2.977 123.573 120.570 0.044 0.000 2.307 80 I HA 0.069 4.238 4.170 -0.002 0.000 0.287 80 I C 0.853 176.962 176.117 -0.014 0.000 1.054 80 I CA -0.167 61.143 61.300 0.016 0.000 1.218 80 I CB 0.990 38.978 38.000 -0.020 0.000 1.398 80 I HN 0.518 nan 8.210 nan 0.000 0.475 81 S N 5.478 121.186 115.700 0.014 0.000 2.719 81 S HA 0.381 4.850 4.470 -0.002 0.000 0.285 81 S C 0.970 175.590 174.600 0.033 0.000 1.137 81 S CA -0.694 57.513 58.200 0.011 0.000 1.012 81 S CB 1.271 64.498 63.200 0.046 0.000 1.134 81 S HN 0.411 nan 8.310 nan 0.000 0.544 82 L N 0.568 121.819 121.223 0.047 0.000 2.129 82 L HA -0.001 4.338 4.340 -0.002 0.000 0.212 82 L C 2.236 179.150 176.870 0.073 0.000 1.087 82 L CA 1.332 56.213 54.840 0.068 0.000 0.757 82 L CB -1.292 40.808 42.059 0.068 0.000 0.896 82 L HN 0.708 nan 8.230 nan 0.000 0.434 83 I N -1.022 119.593 120.570 0.075 0.000 2.202 83 I HA -0.272 3.897 4.170 -0.002 0.000 0.242 83 I C 2.254 178.425 176.117 0.089 0.000 1.091 83 I CA 0.970 62.317 61.300 0.077 0.000 1.368 83 I CB -0.108 37.939 38.000 0.079 0.000 1.058 83 I HN 0.208 nan 8.210 nan 0.000 0.410 84 E N 0.346 120.600 120.200 0.091 0.000 2.106 84 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 84 E C 2.158 178.843 176.600 0.143 0.000 0.984 84 E CA 0.723 57.189 56.400 0.111 0.000 0.806 84 E CB -0.225 29.524 29.700 0.083 0.000 0.750 84 E HN 0.242 nan 8.360 nan 0.000 0.458 85 R N 0.810 121.370 120.500 0.099 0.000 2.083 85 R HA -0.187 4.152 4.340 -0.002 0.000 0.237 85 R C 1.044 177.458 176.300 0.189 0.000 1.137 85 R CA 1.854 58.021 56.100 0.112 0.000 0.951 85 R CB -0.112 30.235 30.300 0.078 0.000 0.851 85 R HN 0.139 nan 8.270 nan 0.000 0.434 86 D N 0.099 120.584 120.400 0.141 0.000 2.149 86 D HA -0.074 4.565 4.640 -0.002 0.000 0.201 86 D C 1.735 178.120 176.300 0.142 0.000 0.972 86 D CA 1.384 55.459 54.000 0.125 0.000 0.835 86 D CB -0.255 40.592 40.800 0.077 0.000 0.966 86 D HN 0.367 nan 8.370 nan 0.000 0.476 87 A N 0.506 123.414 122.820 0.147 0.000 1.902 87 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 87 A C 2.123 179.825 177.584 0.195 0.000 1.181 87 A CA 1.027 53.144 52.037 0.134 0.000 0.623 87 A CB -1.079 17.989 19.000 0.114 0.000 0.818 87 A HN 0.256 nan 8.150 nan 0.000 0.443 88 F N 0.627 120.664 119.950 0.146 0.000 2.065 88 F HA -0.205 4.321 4.527 -0.001 0.000 0.298 88 F C 1.932 177.881 175.800 0.248 0.000 1.112 88 F CA 2.033 60.182 58.000 0.249 0.000 1.212 88 F CB -0.242 38.880 39.000 0.204 0.000 0.975 88 F HN 0.148 nan 8.300 nan 0.000 0.476 89 L N -0.330 121.094 121.223 0.334 0.000 2.141 89 L HA -0.178 4.161 4.340 -0.002 0.000 0.209 89 L C 2.638 179.647 176.870 0.233 0.000 1.094 89 L CA 1.281 56.283 54.840 0.269 0.000 0.763 89 L CB -0.598 41.647 42.059 0.310 0.000 0.908 89 L HN 0.099 nan 8.230 nan 0.000 0.437 90 R N -0.594 119.990 120.500 0.140 0.000 2.073 90 R HA -0.177 4.162 4.340 -0.002 0.000 0.234 90 R C 2.462 178.805 176.300 0.071 0.000 1.134 90 R CA 2.125 58.274 56.100 0.082 0.000 0.952 90 R CB -0.445 29.880 30.300 0.042 0.000 0.850 90 R HN 0.373 nan 8.270 nan 0.000 0.433 91 C N -0.414 118.905 119.300 0.032 0.000 2.446 91 C HA -0.027 4.432 4.460 -0.002 0.000 0.277 91 C C 2.528 177.582 174.990 0.106 0.000 1.275 91 C CA 0.330 59.342 59.018 -0.010 0.000 1.727 91 C CB -0.638 26.975 27.740 -0.211 0.000 2.010 91 C HN 0.537 nan 8.230 nan 0.000 0.486 92 M N 0.290 119.925 119.600 0.058 0.000 2.117 92 M HA -0.092 4.387 4.480 -0.002 0.000 0.262 92 M C 1.870 178.135 176.300 -0.059 0.000 1.065 92 M CA 1.729 56.971 55.300 -0.096 0.000 1.114 92 M CB -1.082 31.251 32.600 -0.446 0.000 1.361 92 M HN 0.455 nan 8.290 nan 0.000 0.408 93 H N -1.262 117.791 119.070 -0.027 0.000 2.352 93 H HA -0.112 4.443 4.556 -0.002 0.000 0.299 93 H C 1.907 177.231 175.328 -0.007 0.000 1.097 93 H CA 2.337 58.380 56.048 -0.009 0.000 1.311 93 H CB -0.393 29.369 29.762 0.001 0.000 1.377 93 H HN 0.379 nan 8.280 nan 0.000 0.504 94 T N -0.081 114.537 114.554 0.107 0.000 2.708 94 T HA -0.192 4.157 4.350 -0.002 0.000 0.266 94 T C 2.328 177.045 174.700 0.028 0.000 1.037 94 T CA 1.240 63.371 62.100 0.051 0.000 1.146 94 T CB -0.532 68.350 68.868 0.023 0.000 0.865 94 T HN 0.504 nan 8.240 nan 0.000 0.435 95 A N 0.878 123.717 122.820 0.032 0.000 1.902 95 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 95 A C 2.584 180.162 177.584 -0.011 0.000 1.181 95 A CA 1.420 53.474 52.037 0.028 0.000 0.623 95 A CB -0.994 18.057 19.000 0.085 0.000 0.818 95 A HN 0.359 nan 8.150 nan 0.000 0.443 96 V N -0.220 119.671 119.914 -0.038 0.000 2.427 96 V HA -0.194 3.925 4.120 -0.002 0.000 0.248 96 V C 2.963 179.028 176.094 -0.048 0.000 1.051 96 V CA 1.740 63.997 62.300 -0.072 0.000 1.048 96 V CB -1.103 30.649 31.823 -0.119 0.000 0.666 96 V HN 0.599 nan 8.190 nan 0.000 0.456 97 A N 0.536 123.347 122.820 -0.014 0.000 2.121 97 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 97 A C 2.424 180.000 177.584 -0.013 0.000 1.154 97 A CA 1.711 53.748 52.037 -0.000 0.000 0.679 97 A CB -0.535 18.482 19.000 0.029 0.000 0.795 97 A HN 0.676 nan 8.150 nan 0.000 0.458 98 S N -0.687 115.002 115.700 -0.018 0.000 2.561 98 S HA 0.141 4.610 4.470 -0.002 0.000 0.225 98 S C 0.568 175.146 174.600 -0.037 0.000 0.977 98 S CA -0.109 58.078 58.200 -0.021 0.000 0.926 98 S CB -0.359 62.833 63.200 -0.013 0.000 0.769 98 S HN 0.247 nan 8.310 nan 0.000 0.533 99 I N 4.218 124.756 120.570 -0.053 0.000 2.365 99 I HA 0.318 4.487 4.170 -0.002 0.000 0.291 99 I C 0.067 176.142 176.117 -0.070 0.000 1.004 99 I CA -1.144 60.111 61.300 -0.076 0.000 1.311 99 I CB 0.542 38.474 38.000 -0.114 0.000 1.401 99 I HN 0.305 nan 8.210 nan 0.000 0.491 100 D N 3.721 124.079 120.400 -0.070 0.000 2.360 100 D HA 0.085 4.724 4.640 -0.002 0.000 0.242 100 D C 0.777 177.034 176.300 -0.073 0.000 1.184 100 D CA -0.416 53.547 54.000 -0.061 0.000 0.930 100 D CB 0.691 41.458 40.800 -0.055 0.000 1.161 100 D HN 0.359 nan 8.370 nan 0.000 0.447 101 S N 0.205 115.870 115.700 -0.059 0.000 2.453 101 S HA -0.108 4.361 4.470 -0.002 0.000 0.231 101 S C 1.353 175.907 174.600 -0.077 0.000 1.005 101 S CA 0.680 58.843 58.200 -0.061 0.000 0.949 101 S CB -0.301 62.874 63.200 -0.041 0.000 0.774 101 S HN 0.520 nan 8.310 nan 0.000 0.510 102 E N 1.385 121.539 120.200 -0.076 0.000 2.031 102 E HA -0.076 4.273 4.350 -0.002 0.000 0.193 102 E C 2.282 178.810 176.600 -0.120 0.000 0.994 102 E CA 1.612 57.961 56.400 -0.084 0.000 0.800 102 E CB -0.816 28.842 29.700 -0.070 0.000 0.752 102 E HN 0.341 nan 8.360 nan 0.000 0.447 103 T N 0.634 115.110 114.554 -0.129 0.000 2.668 103 T HA -0.039 4.310 4.350 -0.002 0.000 0.262 103 T C 0.750 175.311 174.700 -0.232 0.000 1.045 103 T CA 0.719 62.715 62.100 -0.172 0.000 1.152 103 T CB -0.061 68.712 68.868 -0.159 0.000 0.864 103 T HN 0.013 nan 8.240 nan 0.000 0.419 104 L N 3.283 124.386 121.223 -0.199 0.000 2.313 104 L HA 0.282 4.621 4.340 -0.002 0.000 0.273 104 L C -0.450 176.336 176.870 -0.139 0.000 1.028 104 L CA -0.831 53.881 54.840 -0.214 0.000 0.871 104 L CB 0.658 42.610 42.059 -0.180 0.000 1.242 104 L HN 0.357 nan 8.230 nan 0.000 0.434 105 D N 1.293 121.610 120.400 -0.139 0.000 2.384 105 D HA -0.028 4.611 4.640 -0.002 0.000 0.244 105 D C 0.642 176.949 176.300 0.011 0.000 1.251 105 D CA -0.343 53.629 54.000 -0.046 0.000 0.961 105 D CB 0.901 41.688 40.800 -0.021 0.000 1.116 105 D HN 0.276 nan 8.370 nan 0.000 0.484 106 D N -0.640 119.770 120.400 0.017 0.000 2.123 106 D HA -0.183 4.456 4.640 -0.002 0.000 0.196 106 D C 1.591 177.911 176.300 0.034 0.000 0.992 106 D CA 1.403 55.415 54.000 0.021 0.000 0.833 106 D CB -0.180 40.629 40.800 0.015 0.000 0.954 106 D HN 0.750 nan 8.370 nan 0.000 0.455 107 E N -0.651 119.572 120.200 0.038 0.000 2.072 107 E HA -0.188 4.161 4.350 -0.002 0.000 0.191 107 E C 1.811 178.392 176.600 -0.032 0.000 0.985 107 E CA 0.958 57.354 56.400 -0.007 0.000 0.801 107 E CB 0.065 29.731 29.700 -0.056 0.000 0.750 107 E HN 0.388 nan 8.360 nan 0.000 0.452 108 H N -0.347 118.688 119.070 -0.058 0.000 2.363 108 H HA 0.003 4.558 4.556 -0.002 0.000 0.301 108 H C 2.121 177.452 175.328 0.005 0.000 1.074 108 H CA 1.593 57.582 56.048 -0.097 0.000 1.354 108 H CB -0.088 29.404 29.762 -0.450 0.000 1.397 108 H HN 0.040 nan 8.280 nan 0.000 0.516 109 R N 0.890 121.435 120.500 0.076 0.000 2.091 109 R HA -0.154 4.185 4.340 -0.002 0.000 0.238 109 R C 2.385 178.714 176.300 0.049 0.000 1.136 109 R CA 1.495 57.611 56.100 0.028 0.000 0.959 109 R CB -0.030 30.271 30.300 0.001 0.000 0.856 109 R HN 0.217 nan 8.270 nan 0.000 0.437 110 R N 0.511 121.049 120.500 0.063 0.000 2.075 110 R HA -0.161 4.178 4.340 -0.002 0.000 0.232 110 R C 2.110 178.477 176.300 0.110 0.000 1.126 110 R CA 1.919 58.064 56.100 0.075 0.000 0.963 110 R CB -0.235 30.103 30.300 0.063 0.000 0.858 110 R HN 0.388 nan 8.270 nan 0.000 0.435 111 E N 0.329 120.611 120.200 0.137 0.000 2.110 111 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 111 E C 2.056 178.790 176.600 0.224 0.000 0.988 111 E CA 1.065 57.588 56.400 0.204 0.000 0.804 111 E CB -0.062 29.795 29.700 0.261 0.000 0.745 111 E HN 0.235 nan 8.360 nan 0.000 0.458 112 L N 0.557 121.829 121.223 0.083 0.000 1.976 112 L HA -0.170 4.169 4.340 -0.002 0.000 0.209 112 L C 2.092 179.072 176.870 0.184 0.000 1.071 112 L CA 1.544 56.379 54.840 -0.007 0.000 0.746 112 L CB -0.570 41.411 42.059 -0.130 0.000 0.890 112 L HN 0.184 nan 8.230 nan 0.000 0.432 113 L N -0.098 121.171 121.223 0.077 0.000 2.131 113 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 113 L C 2.233 179.167 176.870 0.108 0.000 1.092 113 L CA 1.431 56.282 54.840 0.019 0.000 0.759 113 L CB -1.397 40.621 42.059 -0.069 0.000 0.903 113 L HN 0.295 nan 8.230 nan 0.000 0.435 114 D N -1.528 118.967 120.400 0.159 0.000 2.104 114 D HA -0.265 4.374 4.640 -0.002 0.000 0.194 114 D C 2.121 178.539 176.300 0.197 0.000 0.994 114 D CA 1.319 55.419 54.000 0.167 0.000 0.830 114 D CB -0.229 40.677 40.800 0.177 0.000 0.959 114 D HN 0.433 nan 8.370 nan 0.000 0.452 115 Y N 1.099 121.511 120.300 0.186 0.000 2.145 115 Y HA -0.137 4.412 4.550 -0.002 0.000 0.286 115 Y C 2.131 178.100 175.900 0.115 0.000 1.145 115 Y CA 1.303 59.508 58.100 0.175 0.000 1.148 115 Y CB -0.318 38.337 38.460 0.324 0.000 0.981 115 Y HN -0.091 nan 8.280 nan 0.000 0.507 116 L N 0.356 121.551 121.223 -0.048 0.000 2.083 116 L HA -0.196 4.143 4.340 -0.002 0.000 0.209 116 L C 2.402 179.231 176.870 -0.069 0.000 1.083 116 L CA 1.584 56.347 54.840 -0.127 0.000 0.752 116 L CB -0.525 41.582 42.059 0.080 0.000 0.899 116 L HN 0.351 nan 8.230 nan 0.000 0.433 117 E N -0.333 119.873 120.200 0.010 0.000 2.047 117 E HA -0.241 4.108 4.350 -0.002 0.000 0.191 117 E C 2.195 178.795 176.600 0.001 0.000 0.987 117 E CA 1.111 57.544 56.400 0.056 0.000 0.799 117 E CB -0.209 29.551 29.700 0.100 0.000 0.752 117 E HN 0.389 nan 8.360 nan 0.000 0.449 118 M N 1.458 121.035 119.600 -0.038 0.000 2.086 118 M HA -0.124 4.355 4.480 -0.002 0.000 0.261 118 M C 2.243 178.471 176.300 -0.121 0.000 1.067 118 M CA 1.893 57.172 55.300 -0.036 0.000 1.116 118 M CB -0.581 32.012 32.600 -0.012 0.000 1.348 118 M HN 0.047 nan 8.290 nan 0.000 0.407 119 A N 0.101 122.727 122.820 -0.324 0.000 1.898 119 A HA 0.038 4.357 4.320 -0.002 0.000 0.216 119 A C 2.391 179.774 177.584 -0.334 0.000 1.181 119 A CA 2.185 53.974 52.037 -0.412 0.000 0.620 119 A CB -1.176 17.361 19.000 -0.772 0.000 0.819 119 A HN 0.661 nan 8.150 nan 0.000 0.442 120 A N -1.033 121.624 122.820 -0.271 0.000 1.898 120 A HA -0.166 4.153 4.320 -0.002 0.000 0.216 120 A C 2.041 179.530 177.584 -0.159 0.000 1.181 120 A CA 2.084 53.946 52.037 -0.291 0.000 0.620 120 A CB -0.894 18.036 19.000 -0.115 0.000 0.819 120 A HN 0.712 nan 8.150 nan 0.000 0.442 121 H N 1.156 120.139 119.070 -0.145 0.000 2.352 121 H HA -0.125 4.430 4.556 -0.002 0.000 0.299 121 H C 2.386 177.637 175.328 -0.128 0.000 1.097 121 H CA 2.160 58.144 56.048 -0.107 0.000 1.311 121 H CB -0.213 29.510 29.762 -0.065 0.000 1.377 121 H HN 0.535 nan 8.280 nan 0.000 0.504 122 S N -0.630 114.939 115.700 -0.218 0.000 2.474 122 S HA -0.070 4.399 4.470 -0.002 0.000 0.235 122 S C 1.861 176.293 174.600 -0.281 0.000 0.997 122 S CA 1.051 59.096 58.200 -0.259 0.000 0.949 122 S CB -0.362 62.737 63.200 -0.169 0.000 0.766 122 S HN 0.460 nan 8.310 nan 0.000 0.517 123 L N 1.633 122.666 121.223 -0.316 0.000 2.592 123 L HA 0.307 4.646 4.340 -0.002 0.000 0.227 123 L C 0.074 176.786 176.870 -0.264 0.000 1.127 123 L CA -0.338 54.299 54.840 -0.339 0.000 0.884 123 L CB 0.153 41.878 42.059 -0.557 0.000 1.065 123 L HN 0.135 nan 8.230 nan 0.000 0.457 124 V N 2.682 122.444 119.914 -0.253 0.000 2.540 124 V HA -0.086 4.033 4.120 -0.002 0.000 0.297 124 V C 0.712 176.708 176.094 -0.163 0.000 1.024 124 V CA 0.666 62.855 62.300 -0.186 0.000 1.105 124 V CB 0.576 32.284 31.823 -0.192 0.000 0.938 124 V HN 0.645 nan 8.190 nan 0.000 0.482 125 N N 1.355 119.986 118.700 -0.116 0.000 2.116 125 N HA 0.118 4.857 4.740 -0.002 0.000 0.230 125 N C -0.340 175.103 175.510 -0.111 0.000 1.326 125 N CA -0.289 52.698 53.050 -0.105 0.000 0.867 125 N CB 1.008 39.449 38.487 -0.076 0.000 1.174 125 N HN 0.449 nan 8.380 nan 0.000 0.506 126 S N 0.342 115.968 115.700 -0.124 0.000 2.564 126 S HA 0.497 4.966 4.470 -0.002 0.000 0.274 126 S C -2.352 172.111 174.600 -0.229 0.000 1.124 126 S CA -0.861 57.225 58.200 -0.191 0.000 0.869 126 S CB 2.798 65.906 63.200 -0.154 0.000 1.105 126 S HN -0.027 nan 8.310 nan 0.000 0.472 127 P HA 0.141 nan 4.420 nan 0.000 0.227 127 P C -0.183 176.989 177.300 -0.213 0.000 1.161 127 P CA 0.836 63.722 63.100 -0.356 0.000 0.788 127 P CB -0.121 31.257 31.700 -0.538 0.000 0.822 128 F N 0.000 119.957 119.950 0.012 0.000 2.286 128 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 128 F CA 0.000 58.010 58.000 0.017 0.000 1.383 128 F CB 0.000 39.009 39.000 0.015 0.000 1.145 128 F HN 0.000 nan 8.300 nan 0.000 0.574