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 2b29_1_A DATA FIRST_RESID 3 DATA SEQUENCE GQLSEGAIAA IMQKGDTNIK PILQVINIRP ITTGNSPPRY RLLMSDGLNT DATA SEQUENCE LSSFMLATQL NPLVEEEQLS SNCVCQIHRF IVNTLKDGRR VVILMELEVL DATA SEQUENCE KSAEAVGVKI GNPVPYNE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 3 G C 0.000 174.887 174.900 -0.022 0.000 0.946 3 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 4 Q N -0.138 119.651 119.800 -0.019 0.000 2.337 4 Q HA 0.484 4.823 4.340 -0.002 0.000 0.270 4 Q C 0.482 176.465 176.000 -0.027 0.000 1.002 4 Q CA 0.027 55.818 55.803 -0.020 0.000 0.888 4 Q CB 0.716 29.445 28.738 -0.015 0.000 1.222 4 Q HN 0.419 nan 8.270 nan 0.000 0.400 5 L N 1.906 123.111 121.223 -0.029 0.000 2.426 5 L HA 0.149 4.488 4.340 -0.002 0.000 0.271 5 L C 0.261 177.110 176.870 -0.034 0.000 1.169 5 L CA -0.229 54.588 54.840 -0.039 0.000 0.836 5 L CB 0.756 42.791 42.059 -0.041 0.000 1.112 5 L HN 0.603 nan 8.230 nan 0.000 0.465 6 S N 2.017 117.691 115.700 -0.043 0.000 4.139 6 S HA 0.064 4.532 4.470 -0.002 0.000 0.215 6 S C 0.084 174.666 174.600 -0.030 0.000 1.390 6 S CA -0.378 57.800 58.200 -0.036 0.000 0.885 6 S CB -0.778 62.394 63.200 -0.047 0.000 1.560 6 S HN 0.464 nan 8.310 nan 0.000 0.449 7 E N 0.861 121.050 120.200 -0.018 0.000 2.529 7 E HA 0.179 4.527 4.350 -0.002 0.000 0.259 7 E C 1.266 177.864 176.600 -0.002 0.000 0.966 7 E CA 0.515 56.911 56.400 -0.007 0.000 0.937 7 E CB 0.308 30.009 29.700 0.001 0.000 0.923 7 E HN 0.722 nan 8.360 nan 0.000 0.468 8 G N 2.403 111.205 108.800 0.003 0.000 2.195 8 G HA2 -0.386 3.573 3.960 -0.002 0.000 0.246 8 G HA3 -0.386 3.573 3.960 -0.002 0.000 0.246 8 G C 1.022 175.913 174.900 -0.015 0.000 0.984 8 G CA 0.458 45.563 45.100 0.009 0.000 0.633 8 G HN 0.662 nan 8.290 nan 0.000 0.525 9 A N 0.371 123.170 122.820 -0.034 0.000 1.877 9 A HA 0.216 4.534 4.320 -0.002 0.000 0.216 9 A C 2.347 179.869 177.584 -0.102 0.000 1.186 9 A CA 1.914 53.916 52.037 -0.058 0.000 0.620 9 A CB -0.392 18.564 19.000 -0.073 0.000 0.822 9 A HN 0.823 nan 8.150 nan 0.000 0.443 10 I N -0.167 120.329 120.570 -0.123 0.000 2.163 10 I HA -0.334 3.835 4.170 -0.002 0.000 0.243 10 I C 2.991 178.877 176.117 -0.383 0.000 1.085 10 I CA 1.165 62.323 61.300 -0.236 0.000 1.347 10 I CB -0.354 37.520 38.000 -0.210 0.000 1.044 10 I HN 0.375 nan 8.210 nan 0.000 0.408 11 A N 0.658 123.336 122.820 -0.236 0.000 1.908 11 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 11 A C 2.535 180.090 177.584 -0.047 0.000 1.181 11 A CA 2.061 54.048 52.037 -0.084 0.000 0.627 11 A CB -0.894 18.169 19.000 0.104 0.000 0.818 11 A HN 0.459 nan 8.150 nan 0.000 0.445 12 A N -0.077 122.720 122.820 -0.038 0.000 1.877 12 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 12 A C 2.141 179.728 177.584 0.004 0.000 1.186 12 A CA 1.509 53.547 52.037 0.003 0.000 0.620 12 A CB -0.625 18.384 19.000 0.016 0.000 0.822 12 A HN 0.501 nan 8.150 nan 0.000 0.443 13 I N -0.749 119.796 120.570 -0.042 0.000 2.127 13 I HA -0.299 3.870 4.170 -0.002 0.000 0.241 13 I C 2.666 178.758 176.117 -0.040 0.000 1.075 13 I CA 1.463 62.747 61.300 -0.026 0.000 1.334 13 I CB -0.333 37.562 38.000 -0.175 0.000 1.040 13 I HN 0.274 nan 8.210 nan 0.000 0.405 14 M N -0.425 119.096 119.600 -0.132 0.000 2.200 14 M HA -0.143 4.336 4.480 -0.002 0.000 0.265 14 M C 2.155 178.473 176.300 0.029 0.000 1.066 14 M CA 1.755 57.006 55.300 -0.081 0.000 1.127 14 M CB -0.903 31.598 32.600 -0.166 0.000 1.379 14 M HN 0.333 nan 8.290 nan 0.000 0.420 15 Q N -0.487 119.341 119.800 0.047 0.000 2.287 15 Q HA 0.038 4.376 4.340 -0.002 0.000 0.201 15 Q C 1.588 177.618 176.000 0.050 0.000 0.946 15 Q CA 0.544 56.393 55.803 0.076 0.000 0.868 15 Q CB 0.443 29.243 28.738 0.103 0.000 0.967 15 Q HN 0.416 nan 8.270 nan 0.000 0.516 16 K N -0.225 120.200 120.400 0.043 0.000 2.374 16 K HA 0.152 4.471 4.320 -0.002 0.000 0.196 16 K C 0.581 177.205 176.600 0.039 0.000 1.023 16 K CA 0.629 56.940 56.287 0.039 0.000 1.103 16 K CB 0.994 33.517 32.500 0.038 0.000 0.848 16 K HN 0.333 nan 8.250 nan 0.000 0.528 17 G N 3.046 111.873 108.800 0.045 0.000 2.198 17 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.260 17 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.260 17 G C -0.377 174.559 174.900 0.060 0.000 1.025 17 G CA 0.279 45.408 45.100 0.047 0.000 0.769 17 G HN 0.369 nan 8.290 nan 0.000 0.507 18 D N 0.598 121.052 120.400 0.089 0.000 2.339 18 D HA 0.400 5.039 4.640 -0.002 0.000 0.256 18 D C 1.664 178.083 176.300 0.198 0.000 1.214 18 D CA 0.768 54.834 54.000 0.110 0.000 0.877 18 D CB 0.636 41.502 40.800 0.109 0.000 1.111 18 D HN 0.341 nan 8.370 nan 0.000 0.478 19 T N 0.398 114.973 114.554 0.035 0.000 3.040 19 T HA 0.072 4.420 4.350 -0.002 0.000 0.266 19 T C 1.190 175.751 174.700 -0.231 0.000 1.005 19 T CA -0.376 61.565 62.100 -0.265 0.000 0.906 19 T CB 0.022 68.641 68.868 -0.416 0.000 1.082 19 T HN 0.165 nan 8.240 nan 0.000 0.531 20 N N 1.523 120.208 118.700 -0.026 0.000 2.415 20 N HA 0.206 4.945 4.740 -0.002 0.000 0.176 20 N C 0.678 176.225 175.510 0.062 0.000 1.042 20 N CA -0.085 52.962 53.050 -0.004 0.000 0.902 20 N CB -0.286 38.204 38.487 0.006 0.000 0.986 20 N HN 0.756 nan 8.380 nan 0.000 0.447 21 I N -1.605 119.052 120.570 0.144 0.000 2.882 21 I HA 0.193 4.361 4.170 -0.002 0.000 0.286 21 I C -0.383 175.841 176.117 0.179 0.000 1.139 21 I CA -0.197 61.187 61.300 0.140 0.000 1.379 21 I CB 0.873 38.948 38.000 0.125 0.000 1.410 21 I HN -0.158 nan 8.210 nan 0.000 0.594 22 K N 4.633 125.075 120.400 0.070 0.000 2.682 22 K HA 0.415 4.734 4.320 -0.002 0.000 0.189 22 K C -2.537 174.024 176.600 -0.065 0.000 1.062 22 K CA -1.505 54.778 56.287 -0.007 0.000 0.997 22 K CB 0.743 33.194 32.500 -0.082 0.000 1.405 22 K HN 0.501 nan 8.250 nan 0.000 0.588 23 P HA 0.167 nan 4.420 nan 0.000 0.278 23 P C -0.298 176.938 177.300 -0.108 0.000 1.238 23 P CA -0.213 62.839 63.100 -0.080 0.000 0.794 23 P CB 1.062 32.700 31.700 -0.103 0.000 0.955 24 I N 3.260 123.775 120.570 -0.092 0.000 2.312 24 I HA 0.276 4.444 4.170 -0.002 0.000 0.291 24 I C 0.333 176.389 176.117 -0.101 0.000 1.031 24 I CA -0.362 60.883 61.300 -0.091 0.000 1.293 24 I CB 0.266 38.227 38.000 -0.065 0.000 1.403 24 I HN 0.092 nan 8.210 nan 0.000 0.484 25 L N 6.005 127.152 121.223 -0.127 0.000 2.354 25 L HA 0.509 4.848 4.340 -0.002 0.000 0.264 25 L C -0.388 176.399 176.870 -0.138 0.000 1.008 25 L CA -0.750 53.996 54.840 -0.156 0.000 0.819 25 L CB 2.056 43.963 42.059 -0.254 0.000 1.339 25 L HN 0.541 nan 8.230 nan 0.000 0.420 26 Q N 0.940 120.664 119.800 -0.127 0.000 2.241 26 Q HA 0.438 4.777 4.340 -0.002 0.000 0.254 26 Q C -1.180 174.738 176.000 -0.137 0.000 0.917 26 Q CA -0.700 55.038 55.803 -0.108 0.000 0.919 26 Q CB 2.074 30.766 28.738 -0.075 0.000 1.237 26 Q HN 0.460 nan 8.270 nan 0.000 0.434 27 V N 6.223 126.063 119.914 -0.123 0.000 2.470 27 V HA -0.012 4.107 4.120 -0.002 0.000 0.276 27 V C 1.126 177.172 176.094 -0.080 0.000 1.040 27 V CA -0.046 62.181 62.300 -0.122 0.000 1.008 27 V CB 0.669 32.428 31.823 -0.105 0.000 0.990 27 V HN 0.864 nan 8.190 nan 0.000 0.477 28 I N 3.359 123.887 120.570 -0.069 0.000 2.400 28 I HA 0.094 4.262 4.170 -0.002 0.000 0.248 28 I C 0.899 177.002 176.117 -0.022 0.000 1.109 28 I CA 1.102 62.380 61.300 -0.037 0.000 1.425 28 I CB -0.540 37.447 38.000 -0.021 0.000 1.094 28 I HN 0.787 nan 8.210 nan 0.000 0.425 29 N N -0.413 118.276 118.700 -0.018 0.000 2.405 29 N HA 0.498 5.237 4.740 -0.002 0.000 0.274 29 N C -1.542 173.973 175.510 0.007 0.000 1.170 29 N CA -0.521 52.529 53.050 0.000 0.000 0.848 29 N CB 2.621 41.118 38.487 0.017 0.000 1.629 29 N HN 0.050 nan 8.380 nan 0.000 0.481 30 I N 1.673 122.252 120.570 0.016 0.000 2.582 30 I HA 0.649 4.817 4.170 -0.002 0.000 0.292 30 I C -1.348 174.827 176.117 0.098 0.000 1.066 30 I CA -0.614 60.713 61.300 0.045 0.000 1.053 30 I CB 1.097 39.086 38.000 -0.018 0.000 1.241 30 I HN 0.776 nan 8.210 nan 0.000 0.421 31 R N 6.507 127.108 120.500 0.168 0.000 2.680 31 R HA 0.667 5.005 4.340 -0.002 0.000 0.269 31 R C -3.248 173.172 176.300 0.199 0.000 1.026 31 R CA -1.630 54.573 56.100 0.172 0.000 0.889 31 R CB 1.901 32.256 30.300 0.092 0.000 1.241 31 R HN 0.208 nan 8.270 nan 0.000 0.463 32 P HA 0.333 nan 4.420 nan 0.000 0.284 32 P C -0.627 176.616 177.300 -0.094 0.000 1.258 32 P CA -0.622 62.403 63.100 -0.124 0.000 0.824 32 P CB 1.131 32.741 31.700 -0.151 0.000 1.038 33 I N 2.392 122.873 120.570 -0.148 0.000 2.354 33 I HA 0.205 4.374 4.170 -0.002 0.000 0.286 33 I C 0.979 177.024 176.117 -0.120 0.000 1.007 33 I CA -0.272 60.972 61.300 -0.093 0.000 1.167 33 I CB 1.064 39.026 38.000 -0.063 0.000 1.320 33 I HN 0.368 nan 8.210 nan 0.000 0.458 34 T N 2.113 116.615 114.554 -0.087 0.000 2.922 34 T HA 0.696 5.045 4.350 -0.002 0.000 0.285 34 T C 0.030 174.697 174.700 -0.055 0.000 1.005 34 T CA -0.611 61.441 62.100 -0.081 0.000 1.061 34 T CB 2.415 71.247 68.868 -0.060 0.000 1.007 34 T HN 0.648 nan 8.240 nan 0.000 0.502 35 T N 0.001 114.526 114.554 -0.050 0.000 2.977 35 T HA 0.523 4.871 4.350 -0.002 0.000 0.345 35 T C 1.329 176.013 174.700 -0.027 0.000 1.562 35 T CA 0.158 62.238 62.100 -0.033 0.000 1.090 35 T CB 0.850 69.700 68.868 -0.031 0.000 1.383 35 T HN 1.034 nan 8.240 nan 0.000 0.484 36 G N 3.220 112.009 108.800 -0.019 0.000 2.907 36 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.235 36 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.235 36 G C 1.054 175.946 174.900 -0.012 0.000 1.198 36 G CA 1.318 46.410 45.100 -0.014 0.000 0.766 36 G HN 0.764 nan 8.290 nan 0.000 0.763 37 N N 0.531 119.225 118.700 -0.011 0.000 2.313 37 N HA 0.114 4.853 4.740 -0.002 0.000 0.207 37 N C -0.122 175.382 175.510 -0.009 0.000 1.141 37 N CA 0.338 53.384 53.050 -0.008 0.000 0.830 37 N CB 0.089 38.572 38.487 -0.005 0.000 1.008 37 N HN 0.272 nan 8.380 nan 0.000 0.481 38 S N 0.769 116.459 115.700 -0.016 0.000 2.537 38 S HA 0.577 5.045 4.470 -0.002 0.000 0.301 38 S C -2.503 172.081 174.600 -0.027 0.000 1.092 38 S CA -1.276 56.912 58.200 -0.020 0.000 1.048 38 S CB 1.280 64.465 63.200 -0.026 0.000 1.053 38 S HN 0.070 nan 8.310 nan 0.000 0.501 39 P HA 0.283 nan 4.420 nan 0.000 0.270 39 P C -2.659 174.589 177.300 -0.086 0.000 1.223 39 P CA -1.080 62.003 63.100 -0.028 0.000 0.785 39 P CB -0.702 30.999 31.700 0.002 0.000 0.923 40 P HA 0.165 nan 4.420 nan 0.000 0.272 40 P C -0.275 176.817 177.300 -0.346 0.000 1.240 40 P CA -0.152 62.756 63.100 -0.320 0.000 0.791 40 P CB 0.500 31.842 31.700 -0.597 0.000 0.978 41 R N 1.282 121.605 120.500 -0.295 0.000 2.255 41 R HA 0.330 4.669 4.340 -0.002 0.000 0.326 41 R C -1.073 175.072 176.300 -0.258 0.000 0.986 41 R CA -0.442 55.548 56.100 -0.183 0.000 0.847 41 R CB -0.558 29.699 30.300 -0.072 0.000 1.111 41 R HN 0.330 nan 8.270 nan 0.000 0.452 42 Y N 3.506 123.823 120.300 0.029 0.000 2.308 42 Y HA 0.454 5.004 4.550 -0.001 0.000 0.329 42 Y C 0.548 176.474 175.900 0.043 0.000 1.111 42 Y CA -0.262 57.856 58.100 0.030 0.000 1.179 42 Y CB 1.064 39.539 38.460 0.026 0.000 1.201 42 Y HN 0.232 nan 8.280 nan 0.000 0.483 43 R N 3.479 124.095 120.500 0.194 0.000 2.532 43 R HA 0.656 4.995 4.340 -0.002 0.000 0.295 43 R C -1.615 174.775 176.300 0.150 0.000 0.968 43 R CA -1.069 55.119 56.100 0.148 0.000 0.916 43 R CB 1.729 32.087 30.300 0.097 0.000 1.124 43 R HN 0.557 nan 8.270 nan 0.000 0.463 44 L N 2.263 123.580 121.223 0.157 0.000 2.401 44 L HA 0.512 4.850 4.340 -0.002 0.000 0.266 44 L C -0.454 176.496 176.870 0.133 0.000 0.991 44 L CA -0.376 54.526 54.840 0.104 0.000 0.818 44 L CB 1.813 43.889 42.059 0.029 0.000 1.321 44 L HN 0.355 nan 8.230 nan 0.000 0.413 45 L N 3.789 125.051 121.223 0.066 0.000 2.265 45 L HA 0.604 4.943 4.340 -0.002 0.000 0.289 45 L C -0.882 175.967 176.870 -0.035 0.000 1.033 45 L CA -0.198 54.685 54.840 0.071 0.000 0.814 45 L CB 0.762 42.853 42.059 0.054 0.000 1.203 45 L HN 0.554 nan 8.230 nan 0.000 0.423 46 M N 2.896 122.440 119.600 -0.094 0.000 2.662 46 M HA 0.419 4.898 4.480 -0.002 0.000 0.310 46 M C -0.456 175.761 176.300 -0.138 0.000 1.204 46 M CA -0.472 54.658 55.300 -0.282 0.000 0.891 46 M CB 1.765 33.852 32.600 -0.856 0.000 1.732 46 M HN 0.433 nan 8.290 nan 0.000 0.467 47 S N 0.480 116.096 115.700 -0.141 0.000 2.526 47 S HA 0.506 4.974 4.470 -0.002 0.000 0.293 47 S C -0.347 174.199 174.600 -0.089 0.000 1.092 47 S CA -0.599 57.558 58.200 -0.072 0.000 0.980 47 S CB 0.998 64.170 63.200 -0.047 0.000 1.048 47 S HN 0.713 nan 8.310 nan 0.000 0.483 48 D N 2.144 122.511 120.400 -0.055 0.000 2.402 48 D HA 0.284 4.923 4.640 -0.002 0.000 0.216 48 D C 1.283 177.563 176.300 -0.033 0.000 1.128 48 D CA 0.509 54.475 54.000 -0.057 0.000 0.833 48 D CB -0.100 40.668 40.800 -0.053 0.000 0.971 48 D HN 0.975 nan 8.370 nan 0.000 0.503 49 G N 0.300 109.086 108.800 -0.024 0.000 2.284 49 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.230 49 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.230 49 G C 0.640 175.540 174.900 0.001 0.000 1.021 49 G CA 0.396 45.488 45.100 -0.014 0.000 0.619 49 G HN 0.397 nan 8.290 nan 0.000 0.510 50 L N 0.722 121.951 121.223 0.010 0.000 2.269 50 L HA 0.549 4.887 4.340 -0.002 0.000 0.200 50 L C 0.799 177.698 176.870 0.048 0.000 1.069 50 L CA 1.458 56.315 54.840 0.027 0.000 0.804 50 L CB 0.074 42.153 42.059 0.033 0.000 0.987 50 L HN 0.386 nan 8.230 nan 0.000 0.468 51 N N -1.465 117.272 118.700 0.060 0.000 2.292 51 N HA 0.503 5.242 4.740 -0.002 0.000 0.303 51 N C -1.062 174.491 175.510 0.073 0.000 1.140 51 N CA -0.329 52.781 53.050 0.100 0.000 0.788 51 N CB 1.645 40.245 38.487 0.188 0.000 1.361 51 N HN 0.130 nan 8.380 nan 0.000 0.489 52 T N -1.012 113.597 114.554 0.092 0.000 2.929 52 T HA 0.717 5.065 4.350 -0.002 0.000 0.284 52 T C -0.791 173.996 174.700 0.146 0.000 1.014 52 T CA -0.661 61.492 62.100 0.089 0.000 1.051 52 T CB 1.110 70.016 68.868 0.065 0.000 1.028 52 T HN 0.292 nan 8.240 nan 0.000 0.485 53 L N 1.909 123.239 121.223 0.179 0.000 2.493 53 L HA 0.586 4.925 4.340 -0.002 0.000 0.265 53 L C 0.828 177.851 176.870 0.256 0.000 0.954 53 L CA -0.025 54.940 54.840 0.208 0.000 0.844 53 L CB 2.311 44.486 42.059 0.193 0.000 1.302 53 L HN 0.915 nan 8.230 nan 0.000 0.405 54 S N 0.132 115.928 115.700 0.161 0.000 2.535 54 S HA 0.030 4.499 4.470 -0.002 0.000 0.214 54 S C 0.821 175.500 174.600 0.133 0.000 0.980 54 S CA 0.459 58.748 58.200 0.148 0.000 0.907 54 S CB -0.207 63.046 63.200 0.089 0.000 0.790 54 S HN 0.741 nan 8.310 nan 0.000 0.510 55 S N 0.651 116.374 115.700 0.038 0.000 2.602 55 S HA 0.438 4.907 4.470 -0.002 0.000 0.246 55 S C -0.356 174.147 174.600 -0.161 0.000 1.009 55 S CA -0.850 57.309 58.200 -0.068 0.000 1.052 55 S CB -1.006 62.114 63.200 -0.134 0.000 0.778 55 S HN 0.347 nan 8.310 nan 0.000 0.455 56 F N 1.810 121.759 119.950 -0.002 0.000 2.394 56 F HA 0.619 5.146 4.527 -0.001 0.000 0.340 56 F C 0.616 176.431 175.800 0.025 0.000 1.105 56 F CA -0.629 57.371 58.000 -0.001 0.000 1.124 56 F CB 1.055 40.044 39.000 -0.019 0.000 1.145 56 F HN 0.092 nan 8.300 nan 0.000 0.505 57 M N 3.333 123.056 119.600 0.205 0.000 2.644 57 M HA 0.440 4.919 4.480 -0.002 0.000 0.304 57 M C -1.565 174.836 176.300 0.169 0.000 1.215 57 M CA -1.162 54.232 55.300 0.158 0.000 0.871 57 M CB 2.598 35.256 32.600 0.096 0.000 1.740 57 M HN 0.376 nan 8.290 nan 0.000 0.464 58 L N 1.663 122.984 121.223 0.164 0.000 2.309 58 L HA 0.712 5.051 4.340 -0.002 0.000 0.282 58 L C -0.161 176.788 176.870 0.131 0.000 1.036 58 L CA -0.115 54.818 54.840 0.155 0.000 0.806 58 L CB 1.541 43.710 42.059 0.183 0.000 1.220 58 L HN 0.819 nan 8.230 nan 0.000 0.429 59 A N 3.075 125.962 122.820 0.112 0.000 2.498 59 A HA 0.231 4.549 4.320 -0.002 0.000 0.239 59 A C 1.226 178.866 177.584 0.093 0.000 1.068 59 A CA 0.547 52.638 52.037 0.089 0.000 0.766 59 A CB -0.126 18.920 19.000 0.078 0.000 1.003 59 A HN 0.931 nan 8.150 nan 0.000 0.497 60 T N 1.065 115.665 114.554 0.077 0.000 2.849 60 T HA -0.201 4.148 4.350 -0.002 0.000 0.270 60 T C 1.824 176.568 174.700 0.072 0.000 1.066 60 T CA 1.840 63.987 62.100 0.078 0.000 1.130 60 T CB -0.208 68.691 68.868 0.052 0.000 0.864 60 T HN 0.790 nan 8.240 nan 0.000 0.481 61 Q N 0.191 120.025 119.800 0.057 0.000 2.297 61 Q HA -0.032 4.307 4.340 -0.002 0.000 0.208 61 Q C 1.684 177.713 176.000 0.047 0.000 0.981 61 Q CA 0.995 56.826 55.803 0.046 0.000 0.876 61 Q CB -0.207 28.553 28.738 0.037 0.000 0.921 61 Q HN 0.509 nan 8.270 nan 0.000 0.446 62 L N 0.131 121.389 121.223 0.059 0.000 2.607 62 L HA 0.053 4.392 4.340 -0.002 0.000 0.228 62 L C 1.343 178.236 176.870 0.038 0.000 1.123 62 L CA -0.344 54.522 54.840 0.043 0.000 0.890 62 L CB -0.035 42.052 42.059 0.047 0.000 1.103 62 L HN 0.153 nan 8.230 nan 0.000 0.468 63 N N 0.901 119.653 118.700 0.087 0.000 2.094 63 N HA -0.163 4.576 4.740 -0.002 0.000 0.191 63 N C -0.898 174.637 175.510 0.043 0.000 1.023 63 N CA 1.539 54.665 53.050 0.127 0.000 0.857 63 N CB -1.240 37.378 38.487 0.218 0.000 1.013 63 N HN 0.160 nan 8.380 nan 0.000 0.426 64 P HA -0.095 nan 4.420 nan 0.000 0.218 64 P C 1.343 178.630 177.300 -0.021 0.000 1.146 64 P CA 0.844 63.951 63.100 0.012 0.000 0.813 64 P CB 0.010 31.718 31.700 0.015 0.000 0.778 65 L N -1.606 119.596 121.223 -0.035 0.000 2.131 65 L HA -0.133 4.205 4.340 -0.002 0.000 0.210 65 L C 2.238 179.046 176.870 -0.103 0.000 1.092 65 L CA 1.193 56.000 54.840 -0.055 0.000 0.759 65 L CB -0.786 41.244 42.059 -0.049 0.000 0.903 65 L HN -0.090 nan 8.230 nan 0.000 0.435 66 V N -0.453 119.356 119.914 -0.175 0.000 2.346 66 V HA -0.210 3.908 4.120 -0.002 0.000 0.244 66 V C 2.235 178.225 176.094 -0.175 0.000 1.037 66 V CA 1.553 63.677 62.300 -0.293 0.000 1.029 66 V CB -0.463 30.928 31.823 -0.721 0.000 0.663 66 V HN 0.410 nan 8.190 nan 0.000 0.454 67 E N 0.164 120.307 120.200 -0.096 0.000 2.160 67 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 67 E C 1.656 178.244 176.600 -0.021 0.000 0.991 67 E CA 1.140 57.529 56.400 -0.017 0.000 0.810 67 E CB -0.043 29.674 29.700 0.028 0.000 0.742 67 E HN 0.537 nan 8.360 nan 0.000 0.466 68 E N 0.154 120.335 120.200 -0.031 0.000 2.444 68 E HA 0.016 4.364 4.350 -0.002 0.000 0.191 68 E C -0.316 176.265 176.600 -0.032 0.000 1.041 68 E CA 0.073 56.459 56.400 -0.023 0.000 0.883 68 E CB 0.367 30.057 29.700 -0.017 0.000 1.024 68 E HN 0.257 nan 8.360 nan 0.000 0.470 69 E N -0.208 119.963 120.200 -0.047 0.000 3.496 69 E HA -0.244 4.105 4.350 -0.002 0.000 0.300 69 E C 1.123 177.694 176.600 -0.048 0.000 0.877 69 E CA 0.530 56.901 56.400 -0.048 0.000 1.050 69 E CB -0.649 29.032 29.700 -0.031 0.000 1.532 69 E HN 0.131 nan 8.360 nan 0.000 0.447 70 Q N -0.390 119.379 119.800 -0.051 0.000 2.096 70 Q HA 0.033 4.372 4.340 -0.002 0.000 0.197 70 Q C 0.973 176.940 176.000 -0.056 0.000 0.964 70 Q CA 0.784 56.560 55.803 -0.045 0.000 0.838 70 Q CB 0.078 28.793 28.738 -0.037 0.000 0.906 70 Q HN 0.314 nan 8.270 nan 0.000 0.444 71 L N 1.941 123.117 121.223 -0.078 0.000 2.264 71 L HA 0.276 4.614 4.340 -0.002 0.000 0.287 71 L C -0.545 176.261 176.870 -0.108 0.000 1.039 71 L CA -0.106 54.679 54.840 -0.091 0.000 0.829 71 L CB 0.843 42.839 42.059 -0.105 0.000 1.211 71 L HN 0.092 nan 8.230 nan 0.000 0.427 72 S N 1.483 117.133 115.700 -0.083 0.000 2.607 72 S HA 0.594 5.063 4.470 -0.002 0.000 0.273 72 S C -0.534 174.031 174.600 -0.060 0.000 1.148 72 S CA -0.882 57.273 58.200 -0.075 0.000 0.833 72 S CB 1.115 64.280 63.200 -0.059 0.000 1.130 72 S HN 0.423 nan 8.310 nan 0.000 0.470 73 S N 2.710 118.382 115.700 -0.047 0.000 2.546 73 S HA 0.270 4.738 4.470 -0.002 0.000 0.290 73 S C 0.514 175.093 174.600 -0.036 0.000 1.262 73 S CA -0.002 58.175 58.200 -0.038 0.000 1.083 73 S CB -0.667 62.520 63.200 -0.022 0.000 0.859 73 S HN 0.780 nan 8.310 nan 0.000 0.495 74 N N -1.557 117.118 118.700 -0.041 0.000 2.940 74 N HA -0.165 4.573 4.740 -0.002 0.000 0.188 74 N C 0.442 175.925 175.510 -0.044 0.000 1.042 74 N CA 1.063 54.090 53.050 -0.039 0.000 1.014 74 N CB -2.129 36.341 38.487 -0.028 0.000 0.981 74 N HN 0.814 nan 8.380 nan 0.000 0.565 75 C N 1.331 120.602 119.300 -0.049 0.000 2.727 75 C HA 0.556 5.015 4.460 -0.002 0.000 0.401 75 C C 1.160 176.115 174.990 -0.059 0.000 1.294 75 C CA -0.669 58.319 59.018 -0.049 0.000 2.134 75 C CB 0.320 28.029 27.740 -0.051 0.000 2.724 75 C HN 0.145 nan 8.230 nan 0.000 0.677 76 V N 3.712 123.594 119.914 -0.052 0.000 2.417 76 V HA 0.574 4.692 4.120 -0.002 0.000 0.291 76 V C 0.653 176.714 176.094 -0.055 0.000 1.024 76 V CA -0.150 62.115 62.300 -0.058 0.000 0.861 76 V CB 0.699 32.494 31.823 -0.047 0.000 0.985 76 V HN 1.330 nan 8.190 nan 0.000 0.436 77 C N 3.218 122.475 119.300 -0.071 0.000 2.848 77 C HA 0.867 5.325 4.460 -0.002 0.000 0.317 77 C C -0.483 174.464 174.990 -0.071 0.000 1.260 77 C CA -0.968 58.015 59.018 -0.058 0.000 1.656 77 C CB 1.390 29.093 27.740 -0.062 0.000 2.174 77 C HN 0.889 nan 8.230 nan 0.000 0.479 78 Q N 1.159 120.925 119.800 -0.056 0.000 2.322 78 Q HA 0.614 4.953 4.340 -0.002 0.000 0.265 78 Q C -1.009 174.905 176.000 -0.143 0.000 0.985 78 Q CA -0.548 55.180 55.803 -0.125 0.000 0.849 78 Q CB 1.022 29.662 28.738 -0.163 0.000 1.274 78 Q HN 0.725 nan 8.270 nan 0.000 0.449 79 I N 4.721 125.201 120.570 -0.149 0.000 2.352 79 I HA 0.089 4.258 4.170 -0.002 0.000 0.290 79 I C 0.862 176.919 176.117 -0.100 0.000 1.036 79 I CA 0.083 61.356 61.300 -0.045 0.000 1.336 79 I CB 0.677 38.678 38.000 0.002 0.000 1.407 79 I HN 0.833 nan 8.210 nan 0.000 0.497 80 H N 5.218 124.354 119.070 0.112 0.000 2.553 80 H HA 0.274 4.829 4.556 -0.003 0.000 0.276 80 H C 0.537 175.927 175.328 0.105 0.000 0.979 80 H CA 0.294 56.399 56.048 0.094 0.000 1.268 80 H CB 1.149 30.942 29.762 0.052 0.000 1.450 80 H HN 0.475 nan 8.280 nan 0.000 0.527 81 R N 0.083 120.730 120.500 0.244 0.000 2.566 81 R HA 0.329 4.668 4.340 -0.002 0.000 0.271 81 R C -1.902 174.531 176.300 0.223 0.000 1.071 81 R CA -0.556 55.624 56.100 0.133 0.000 0.915 81 R CB 1.623 31.963 30.300 0.068 0.000 1.228 81 R HN 0.022 nan 8.270 nan 0.000 0.449 82 F N 1.805 121.785 119.950 0.051 0.000 2.686 82 F HA 0.675 5.201 4.527 -0.002 0.000 0.311 82 F C -1.631 174.187 175.800 0.030 0.000 1.128 82 F CA -1.155 56.877 58.000 0.053 0.000 0.946 82 F CB 1.233 40.279 39.000 0.077 0.000 1.336 82 F HN 0.234 nan 8.300 nan 0.000 0.457 83 I N 2.085 122.755 120.570 0.166 0.000 2.569 83 I HA 0.609 4.778 4.170 -0.002 0.000 0.296 83 I C -1.110 175.103 176.117 0.161 0.000 1.028 83 I CA -1.375 59.963 61.300 0.064 0.000 1.082 83 I CB 2.282 40.304 38.000 0.037 0.000 1.264 83 I HN 0.506 nan 8.210 nan 0.000 0.429 84 V N 5.014 124.990 119.914 0.104 0.000 2.384 84 V HA 0.371 4.489 4.120 -0.002 0.000 0.287 84 V C -0.357 175.752 176.094 0.024 0.000 1.020 84 V CA -0.617 61.725 62.300 0.071 0.000 0.850 84 V CB 1.382 33.254 31.823 0.081 0.000 0.987 84 V HN 0.704 nan 8.190 nan 0.000 0.436 85 N N 2.090 120.794 118.700 0.006 0.000 2.361 85 N HA 0.532 5.271 4.740 -0.002 0.000 0.302 85 N C -0.742 174.764 175.510 -0.007 0.000 1.074 85 N CA -0.616 52.434 53.050 0.001 0.000 0.850 85 N CB 1.860 40.349 38.487 0.002 0.000 1.228 85 N HN 0.567 nan 8.380 nan 0.000 0.491 86 T N 2.506 117.058 114.554 -0.003 0.000 2.733 86 T HA 0.288 4.637 4.350 -0.002 0.000 0.294 86 T C 0.688 175.386 174.700 -0.003 0.000 0.956 86 T CA -0.514 61.584 62.100 -0.004 0.000 0.987 86 T CB 0.434 69.302 68.868 0.000 0.000 0.920 86 T HN 0.180 nan 8.240 nan 0.000 0.470 87 L N 2.591 123.811 121.223 -0.004 0.000 2.425 87 L HA 0.271 4.610 4.340 -0.002 0.000 0.225 87 L C 2.059 178.928 176.870 -0.001 0.000 1.222 87 L CA -0.300 54.538 54.840 -0.003 0.000 0.832 87 L CB 0.218 42.274 42.059 -0.004 0.000 1.238 87 L HN 0.642 nan 8.230 nan 0.000 0.533 88 K N -0.284 120.115 120.400 -0.001 0.000 2.044 88 K HA -0.111 4.207 4.320 -0.002 0.000 0.204 88 K C 1.496 178.096 176.600 0.000 0.000 1.045 88 K CA 0.865 57.151 56.287 -0.000 0.000 0.951 88 K CB 0.005 32.505 32.500 -0.000 0.000 0.738 88 K HN 0.537 nan 8.250 nan 0.000 0.443 89 D N -0.474 119.926 120.400 -0.000 0.000 2.565 89 D HA -0.268 4.371 4.640 -0.002 0.000 0.189 89 D C 1.331 177.632 176.300 0.001 0.000 1.052 89 D CA 2.179 56.179 54.000 0.000 0.000 0.889 89 D CB -0.183 40.617 40.800 0.000 0.000 0.911 89 D HN 0.627 nan 8.370 nan 0.000 0.464 90 G N 0.037 108.837 108.800 0.001 0.000 2.259 90 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.217 90 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.217 90 G C 0.464 175.365 174.900 0.002 0.000 1.001 90 G CA 0.295 45.395 45.100 0.002 0.000 0.627 90 G HN 0.468 nan 8.290 nan 0.000 0.501 91 R N 1.422 121.922 120.500 0.000 0.000 2.623 91 R HA 0.408 4.747 4.340 -0.002 0.000 0.271 91 R C 0.511 176.806 176.300 -0.010 0.000 1.043 91 R CA 0.084 56.183 56.100 -0.002 0.000 1.083 91 R CB 0.223 30.521 30.300 -0.002 0.000 0.974 91 R HN 0.443 nan 8.270 nan 0.000 0.436 92 R N 2.328 122.818 120.500 -0.016 0.000 2.536 92 R HA 0.428 4.766 4.340 -0.002 0.000 0.279 92 R C -0.678 175.581 176.300 -0.069 0.000 1.001 92 R CA -0.884 55.196 56.100 -0.033 0.000 1.027 92 R CB 1.581 31.864 30.300 -0.029 0.000 1.096 92 R HN 0.418 nan 8.270 nan 0.000 0.502 93 V N -1.524 118.343 119.914 -0.079 0.000 2.925 93 V HA 0.630 4.749 4.120 -0.002 0.000 0.311 93 V C -0.591 175.419 176.094 -0.140 0.000 1.104 93 V CA -0.986 61.245 62.300 -0.115 0.000 0.954 93 V CB 2.133 33.923 31.823 -0.055 0.000 1.022 93 V HN 0.433 nan 8.190 nan 0.000 0.427 94 V N 4.572 124.331 119.914 -0.258 0.000 2.448 94 V HA 0.568 4.687 4.120 -0.002 0.000 0.295 94 V C -0.455 175.624 176.094 -0.025 0.000 1.025 94 V CA -0.286 61.889 62.300 -0.209 0.000 0.859 94 V CB 1.402 32.847 31.823 -0.630 0.000 0.988 94 V HN 0.792 nan 8.190 nan 0.000 0.431 95 I N 5.673 126.302 120.570 0.098 0.000 2.339 95 I HA 0.364 4.533 4.170 -0.002 0.000 0.290 95 I C -0.087 176.159 176.117 0.215 0.000 0.994 95 I CA -0.090 61.294 61.300 0.138 0.000 1.191 95 I CB 1.372 39.430 38.000 0.096 0.000 1.343 95 I HN 0.376 nan 8.210 nan 0.000 0.458 96 L N 6.782 128.140 121.223 0.226 0.000 2.315 96 L HA 0.240 4.579 4.340 -0.002 0.000 0.283 96 L C 1.001 177.970 176.870 0.166 0.000 1.089 96 L CA -0.180 54.794 54.840 0.224 0.000 0.833 96 L CB 0.586 42.752 42.059 0.178 0.000 1.170 96 L HN 0.678 nan 8.230 nan 0.000 0.442 97 M N 1.251 120.952 119.600 0.169 0.000 2.552 97 M HA 0.211 4.690 4.480 -0.002 0.000 0.264 97 M C 0.330 176.691 176.300 0.101 0.000 1.159 97 M CA 0.964 56.333 55.300 0.114 0.000 1.176 97 M CB -0.138 32.515 32.600 0.088 0.000 1.327 97 M HN 0.494 nan 8.290 nan 0.000 0.481 98 E N 1.109 121.386 120.200 0.129 0.000 2.292 98 E HA 0.638 4.986 4.350 -0.002 0.000 0.272 98 E C -1.376 175.329 176.600 0.176 0.000 0.881 98 E CA -0.654 55.821 56.400 0.126 0.000 0.754 98 E CB 2.720 32.493 29.700 0.122 0.000 1.201 98 E HN 0.090 nan 8.360 nan 0.000 0.425 99 L N -0.826 120.490 121.223 0.156 0.000 2.671 99 L HA 0.626 4.965 4.340 -0.002 0.000 0.259 99 L C -1.358 175.612 176.870 0.167 0.000 1.021 99 L CA -0.903 54.047 54.840 0.184 0.000 0.871 99 L CB 1.641 43.750 42.059 0.083 0.000 1.472 99 L HN 0.561 nan 8.230 nan 0.000 0.410 100 E N 0.370 120.680 120.200 0.183 0.000 2.293 100 E HA 0.690 5.039 4.350 -0.002 0.000 0.270 100 E C -1.505 175.125 176.600 0.049 0.000 0.879 100 E CA -1.141 55.323 56.400 0.106 0.000 0.756 100 E CB 2.457 32.240 29.700 0.139 0.000 1.208 100 E HN 0.492 nan 8.360 nan 0.000 0.428 101 V N 4.843 124.769 119.914 0.019 0.000 2.455 101 V HA 0.035 4.154 4.120 -0.002 0.000 0.273 101 V C 1.094 177.189 176.094 0.002 0.000 1.045 101 V CA -0.046 62.252 62.300 -0.004 0.000 0.976 101 V CB 0.663 32.476 31.823 -0.017 0.000 0.993 101 V HN 0.788 nan 8.190 nan 0.000 0.475 102 L N 3.426 124.646 121.223 -0.006 0.000 2.253 102 L HA 0.282 4.621 4.340 -0.002 0.000 0.205 102 L C 1.015 177.879 176.870 -0.010 0.000 1.078 102 L CA 0.825 55.663 54.840 -0.004 0.000 0.805 102 L CB 0.059 42.112 42.059 -0.010 0.000 0.963 102 L HN 0.514 nan 8.230 nan 0.000 0.459 103 K N 0.051 120.440 120.400 -0.018 0.000 2.535 103 K HA 0.227 4.545 4.320 -0.002 0.000 0.251 103 K C -0.395 176.191 176.600 -0.024 0.000 0.942 103 K CA -0.344 55.932 56.287 -0.019 0.000 0.798 103 K CB 2.067 34.556 32.500 -0.020 0.000 1.267 103 K HN 0.007 nan 8.250 nan 0.000 0.434 104 S N 1.639 117.326 115.700 -0.021 0.000 2.569 104 S HA 0.049 4.518 4.470 -0.002 0.000 0.274 104 S C 1.349 175.934 174.600 -0.026 0.000 1.353 104 S CA 0.221 58.406 58.200 -0.024 0.000 1.023 104 S CB 1.303 64.491 63.200 -0.020 0.000 0.876 104 S HN 0.713 nan 8.310 nan 0.000 0.540 105 A N 1.174 123.976 122.820 -0.029 0.000 2.024 105 A HA -0.093 4.225 4.320 -0.002 0.000 0.220 105 A C 1.990 179.561 177.584 -0.022 0.000 1.164 105 A CA 1.796 53.816 52.037 -0.029 0.000 0.643 105 A CB -0.922 18.059 19.000 -0.031 0.000 0.806 105 A HN 0.896 nan 8.150 nan 0.000 0.451 106 E N -0.236 119.952 120.200 -0.020 0.000 2.112 106 E HA 0.133 4.482 4.350 -0.002 0.000 0.190 106 E C 2.124 178.715 176.600 -0.014 0.000 0.979 106 E CA 0.962 57.352 56.400 -0.016 0.000 0.814 106 E CB -0.424 29.267 29.700 -0.014 0.000 0.762 106 E HN 0.548 nan 8.360 nan 0.000 0.460 107 A N 0.354 123.164 122.820 -0.015 0.000 2.186 107 A HA -0.004 4.315 4.320 -0.002 0.000 0.219 107 A C 0.880 178.456 177.584 -0.014 0.000 1.159 107 A CA 0.686 52.715 52.037 -0.014 0.000 0.680 107 A CB 0.152 19.143 19.000 -0.014 0.000 0.787 107 A HN 0.105 nan 8.150 nan 0.000 0.467 108 V N -2.072 117.832 119.914 -0.016 0.000 3.007 108 V HA 0.598 4.716 4.120 -0.002 0.000 0.311 108 V C 0.248 176.333 176.094 -0.015 0.000 1.120 108 V CA -0.268 62.022 62.300 -0.016 0.000 0.980 108 V CB 2.117 33.929 31.823 -0.017 0.000 1.033 108 V HN 0.295 nan 8.190 nan 0.000 0.429 109 G N 2.539 111.331 108.800 -0.013 0.000 2.404 109 G HA2 0.554 4.512 3.960 -0.002 0.000 0.316 109 G HA3 0.554 4.512 3.960 -0.002 0.000 0.316 109 G C -0.319 174.573 174.900 -0.012 0.000 1.074 109 G CA 0.336 45.429 45.100 -0.011 0.000 0.989 109 G HN 1.106 nan 8.290 nan 0.000 0.430 110 V N 0.391 120.297 119.914 -0.013 0.000 1.778 110 V HA -0.255 3.864 4.120 -0.002 0.000 0.250 110 V C 1.258 177.343 176.094 -0.015 0.000 0.761 110 V CA 0.704 62.996 62.300 -0.013 0.000 2.944 110 V CB -0.696 31.122 31.823 -0.009 0.000 1.077 110 V HN 1.006 nan 8.190 nan 0.000 0.229 111 K N 0.284 120.676 120.400 -0.014 0.000 2.489 111 K HA 0.263 4.582 4.320 -0.002 0.000 0.278 111 K C -0.266 176.325 176.600 -0.015 0.000 1.000 111 K CA -0.079 56.199 56.287 -0.015 0.000 1.012 111 K CB 0.150 32.644 32.500 -0.010 0.000 0.903 111 K HN 0.443 nan 8.250 nan 0.000 0.485 112 I N 4.199 124.757 120.570 -0.019 0.000 2.441 112 I HA 0.076 4.245 4.170 -0.002 0.000 0.287 112 I C 1.109 177.218 176.117 -0.013 0.000 1.049 112 I CA 0.753 62.043 61.300 -0.017 0.000 1.381 112 I CB 0.700 38.687 38.000 -0.022 0.000 1.409 112 I HN 1.054 nan 8.210 nan 0.000 0.523 113 G N 5.807 114.602 108.800 -0.009 0.000 2.575 113 G HA2 -0.370 3.588 3.960 -0.002 0.000 0.267 113 G HA3 -0.370 3.588 3.960 -0.002 0.000 0.267 113 G C -0.106 174.793 174.900 -0.003 0.000 1.264 113 G CA 0.296 45.392 45.100 -0.006 0.000 0.935 113 G HN 0.829 nan 8.290 nan 0.000 0.568 114 N N 1.238 119.938 118.700 0.001 0.000 2.733 114 N HA 0.468 5.206 4.740 -0.002 0.000 0.271 114 N C -2.323 173.193 175.510 0.009 0.000 1.720 114 N CA -0.795 52.257 53.050 0.004 0.000 0.803 114 N CB 1.064 39.553 38.487 0.004 0.000 1.208 114 N HN 0.559 nan 8.380 nan 0.000 0.498 115 P HA 0.003 nan 4.420 nan 0.000 0.267 115 P C -0.487 176.829 177.300 0.027 0.000 1.200 115 P CA -0.070 63.042 63.100 0.020 0.000 0.772 115 P CB 1.189 32.900 31.700 0.018 0.000 0.855 116 V N 5.093 125.030 119.914 0.038 0.000 2.472 116 V HA 0.244 4.363 4.120 -0.002 0.000 0.290 116 V C -2.045 174.086 176.094 0.062 0.000 1.037 116 V CA -2.067 60.255 62.300 0.038 0.000 0.908 116 V CB 1.159 32.999 31.823 0.027 0.000 0.985 116 V HN 0.526 nan 8.190 nan 0.000 0.454 117 P HA -0.029 nan 4.420 nan 0.000 0.262 117 P C -0.879 176.476 177.300 0.092 0.000 1.182 117 P CA 0.330 63.475 63.100 0.076 0.000 0.761 117 P CB 0.078 31.806 31.700 0.046 0.000 0.795 118 Y N 3.894 124.205 120.300 0.018 0.000 2.314 118 Y HA 0.248 4.797 4.550 -0.002 0.000 0.334 118 Y C 0.429 176.332 175.900 0.005 0.000 1.266 118 Y CA 0.421 58.529 58.100 0.012 0.000 1.391 118 Y CB 0.740 39.210 38.460 0.016 0.000 1.306 118 Y HN 0.325 nan 8.280 nan 0.000 0.558 119 N N 3.702 121.977 118.700 -0.708 0.000 2.558 119 N HA 0.498 5.236 4.740 -0.002 0.000 0.285 119 N C -1.161 174.108 175.510 -0.402 0.000 1.112 119 N CA 0.181 53.006 53.050 -0.375 0.000 0.857 119 N CB 1.430 39.768 38.487 -0.248 0.000 1.376 119 N HN 0.868 nan 8.380 nan 0.000 0.526 120 E N 0.000 120.155 120.200 -0.075 0.000 2.725 120 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 120 E CA 0.000 56.418 56.400 0.030 0.000 0.976 120 E CB 0.000 nan 29.700 nan 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440