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 3g71_1_T DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 K N -0.123 120.276 120.400 -0.001 0.000 2.314 2 K HA 0.178 4.498 4.320 0.000 0.000 0.198 2 K C 0.185 176.785 176.600 -0.001 0.000 1.045 2 K CA 0.109 56.396 56.287 -0.001 0.000 0.988 2 K CB -0.280 32.219 32.500 -0.000 0.000 0.783 2 K HN 0.618 nan 8.250 nan 0.000 0.484 3 Q N 1.901 121.701 119.800 -0.001 0.000 2.281 3 Q HA 0.065 4.405 4.340 0.000 0.000 0.267 3 Q C -2.020 173.979 176.000 -0.002 0.000 1.053 3 Q CA -1.660 54.142 55.803 -0.001 0.000 0.905 3 Q CB 1.101 29.838 28.738 -0.001 0.000 1.195 3 Q HN 0.067 nan 8.270 nan 0.000 0.398 4 P HA -0.208 nan 4.420 nan 0.000 0.216 4 P C 0.396 177.694 177.300 -0.003 0.000 1.150 4 P CA 1.198 64.296 63.100 -0.002 0.000 0.843 4 P CB 0.353 32.052 31.700 -0.001 0.000 0.787 5 D N -0.760 119.638 120.400 -0.002 0.000 2.097 5 D HA -0.131 4.509 4.640 0.000 0.000 0.195 5 D C 1.836 178.134 176.300 -0.004 0.000 0.989 5 D CA 1.168 55.167 54.000 -0.003 0.000 0.827 5 D CB -0.326 40.473 40.800 -0.002 0.000 0.966 5 D HN 0.121 nan 8.370 nan 0.000 0.456 6 K N 0.024 120.422 120.400 -0.003 0.000 2.148 6 K HA -0.078 4.242 4.320 0.000 0.000 0.204 6 K C 2.117 178.714 176.600 -0.005 0.000 1.050 6 K CA 0.605 56.890 56.287 -0.004 0.000 0.942 6 K CB 0.084 32.582 32.500 -0.003 0.000 0.724 6 K HN 0.172 nan 8.250 nan 0.000 0.446 7 Q N 0.702 120.499 119.800 -0.005 0.000 2.016 7 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 7 Q C 2.086 178.081 176.000 -0.009 0.000 0.978 7 Q CA 1.472 57.271 55.803 -0.007 0.000 0.833 7 Q CB -0.145 28.590 28.738 -0.005 0.000 0.895 7 Q HN 0.301 nan 8.270 nan 0.000 0.427 8 R N 0.576 121.071 120.500 -0.008 0.000 2.115 8 R HA -0.092 4.248 4.340 0.000 0.000 0.230 8 R C 2.311 178.604 176.300 -0.010 0.000 1.111 8 R CA 1.131 57.226 56.100 -0.009 0.000 0.976 8 R CB -0.137 30.159 30.300 -0.007 0.000 0.870 8 R HN 0.142 nan 8.270 nan 0.000 0.445 9 K N 1.046 121.441 120.400 -0.009 0.000 2.026 9 K HA -0.131 4.189 4.320 0.000 0.000 0.208 9 K C 2.135 178.727 176.600 -0.013 0.000 1.048 9 K CA 1.918 58.199 56.287 -0.009 0.000 0.929 9 K CB -0.030 32.466 32.500 -0.007 0.000 0.713 9 K HN 0.160 nan 8.250 nan 0.000 0.439 10 S N 0.115 115.807 115.700 -0.013 0.000 2.447 10 S HA -0.162 4.308 4.470 0.000 0.000 0.233 10 S C 1.862 176.447 174.600 -0.025 0.000 1.006 10 S CA 0.952 59.142 58.200 -0.017 0.000 0.957 10 S CB -0.199 62.992 63.200 -0.015 0.000 0.773 10 S HN 0.415 nan 8.310 nan 0.000 0.507 11 Q N 0.558 120.344 119.800 -0.023 0.000 2.163 11 Q HA 0.177 4.517 4.340 0.000 0.000 0.198 11 Q C 2.482 178.463 176.000 -0.031 0.000 0.954 11 Q CA 0.706 56.492 55.803 -0.029 0.000 0.851 11 Q CB -0.052 28.672 28.738 -0.023 0.000 0.928 11 Q HN 0.536 nan 8.270 nan 0.000 0.459 12 R N 0.243 120.728 120.500 -0.024 0.000 2.119 12 R HA 0.045 4.385 4.340 0.000 0.000 0.222 12 R C 1.396 177.681 176.300 -0.025 0.000 1.088 12 R CA 0.735 56.821 56.100 -0.023 0.000 0.984 12 R CB 0.207 30.497 30.300 -0.017 0.000 0.884 12 R HN 0.042 nan 8.270 nan 0.000 0.447 13 R N 0.208 120.694 120.500 -0.023 0.000 2.427 13 R HA 0.263 4.603 4.340 0.000 0.000 0.262 13 R C -0.211 176.073 176.300 -0.026 0.000 0.943 13 R CA -0.267 55.821 56.100 -0.021 0.000 1.081 13 R CB 1.063 31.355 30.300 -0.013 0.000 1.166 13 R HN 0.011 nan 8.270 nan 0.000 0.534 14 A N 2.693 125.489 122.820 -0.040 0.000 2.488 14 A HA 0.280 4.600 4.320 0.000 0.000 0.249 14 A C -2.133 175.412 177.584 -0.064 0.000 1.083 14 A CA -1.138 50.863 52.037 -0.060 0.000 0.768 14 A CB 0.032 18.983 19.000 -0.083 0.000 1.017 14 A HN -0.033 nan 8.150 nan 0.000 0.496 15 P HA 0.096 nan 4.420 nan 0.000 0.269 15 P C 1.107 178.378 177.300 -0.048 0.000 1.215 15 P CA -0.389 62.710 63.100 -0.001 0.000 0.780 15 P CB 0.461 32.227 31.700 0.109 0.000 0.898 16 L N 1.525 122.744 121.223 -0.007 0.000 2.064 16 L HA -0.302 4.038 4.340 0.000 0.000 0.216 16 L C 2.517 179.307 176.870 -0.134 0.000 1.077 16 L CA 1.816 56.615 54.840 -0.069 0.000 0.766 16 L CB -0.848 41.192 42.059 -0.032 0.000 0.890 16 L HN 0.679 nan 8.230 nan 0.000 0.435 17 H N -0.731 118.294 119.070 -0.073 0.000 2.462 17 H HA -0.097 4.459 4.556 0.000 0.000 0.292 17 H C 1.513 176.874 175.328 0.055 0.000 1.049 17 H CA 1.263 57.330 56.048 0.032 0.000 1.334 17 H CB -0.261 29.553 29.762 0.087 0.000 1.404 17 H HN 0.487 nan 8.280 nan 0.000 0.544 18 E N 0.653 120.475 120.200 -0.630 0.000 2.481 18 E HA 0.057 4.407 4.350 0.000 0.000 0.195 18 E C 1.761 178.235 176.600 -0.210 0.000 1.047 18 E CA -0.215 55.931 56.400 -0.425 0.000 0.867 18 E CB 0.275 29.711 29.700 -0.441 0.000 0.858 18 E HN 0.456 nan 8.360 nan 0.000 0.513 19 R N -0.108 120.253 120.500 -0.231 0.000 2.313 19 R HA 0.029 4.369 4.340 0.000 0.000 0.199 19 R C 1.457 177.658 176.300 -0.166 0.000 0.958 19 R CA 0.207 56.195 56.100 -0.187 0.000 1.047 19 R CB 0.104 30.287 30.300 -0.195 0.000 0.955 19 R HN 0.249 nan 8.270 nan 0.000 0.481 20 H N 1.715 120.749 119.070 -0.060 0.000 2.389 20 H HA -0.084 4.472 4.556 0.000 0.000 0.299 20 H C 1.799 177.102 175.328 -0.041 0.000 1.081 20 H CA 1.290 57.314 56.048 -0.041 0.000 1.345 20 H CB 0.223 29.968 29.762 -0.027 0.000 1.393 20 H HN 0.255 nan 8.280 nan 0.000 0.520 21 K N 1.009 121.447 120.400 0.064 0.000 2.439 21 K HA -0.079 4.241 4.320 0.000 0.000 0.197 21 K C 1.370 177.971 176.600 0.002 0.000 1.041 21 K CA 0.946 57.247 56.287 0.023 0.000 0.970 21 K CB 0.054 32.556 32.500 0.003 0.000 0.773 21 K HN 0.313 nan 8.250 nan 0.000 0.479 22 Q N 1.011 120.804 119.800 -0.011 0.000 2.408 22 Q HA 0.023 4.363 4.340 0.000 0.000 0.205 22 Q C 1.085 177.077 176.000 -0.013 0.000 0.919 22 Q CA 0.619 56.410 55.803 -0.020 0.000 0.932 22 Q CB 0.815 29.529 28.738 -0.038 0.000 1.058 22 Q HN 0.334 nan 8.270 nan 0.000 0.517 23 V N -1.664 118.250 119.914 -0.001 0.000 3.039 23 V HA 0.334 4.454 4.120 0.000 0.000 0.369 23 V C 0.020 176.120 176.094 0.009 0.000 1.344 23 V CA -0.468 61.833 62.300 0.002 0.000 1.270 23 V CB -0.404 31.422 31.823 0.004 0.000 1.284 23 V HN 0.062 nan 8.190 nan 0.000 0.518 24 R N 1.505 122.009 120.500 0.007 0.000 2.349 24 R HA 0.829 5.169 4.340 0.000 0.000 0.299 24 R C -0.083 176.219 176.300 0.002 0.000 1.027 24 R CA 0.380 56.482 56.100 0.004 0.000 0.958 24 R CB 1.820 32.123 30.300 0.004 0.000 1.047 24 R HN 0.575 nan 8.270 nan 0.000 0.468 25 A N 1.540 124.360 122.820 0.001 0.000 2.454 25 A HA 0.401 4.721 4.320 0.000 0.000 0.302 25 A C -0.376 177.211 177.584 0.005 0.000 1.079 25 A CA -0.627 51.412 52.037 0.004 0.000 0.731 25 A CB 1.884 20.886 19.000 0.004 0.000 1.299 25 A HN 0.573 nan 8.150 nan 0.000 0.413 26 T N 1.294 115.854 114.554 0.009 0.000 2.930 26 T HA 0.439 4.789 4.350 0.000 0.000 0.306 26 T C 0.069 174.779 174.700 0.016 0.000 1.045 26 T CA 0.191 62.299 62.100 0.013 0.000 1.134 26 T CB -0.522 68.355 68.868 0.015 0.000 0.961 26 T HN 0.404 nan 8.240 nan 0.000 0.545 27 L N 3.708 124.945 121.223 0.023 0.000 2.399 27 L HA 0.428 4.768 4.340 0.000 0.000 0.265 27 L C 1.203 178.095 176.870 0.035 0.000 1.089 27 L CA -0.906 53.954 54.840 0.033 0.000 0.802 27 L CB 1.390 43.478 42.059 0.050 0.000 1.180 27 L HN 0.802 nan 8.230 nan 0.000 0.454 28 S N 0.649 116.373 115.700 0.040 0.000 2.626 28 S HA 0.259 4.729 4.470 0.000 0.000 0.257 28 S C 1.093 175.713 174.600 0.035 0.000 1.288 28 S CA -0.110 58.111 58.200 0.034 0.000 0.980 28 S CB 1.070 64.291 63.200 0.034 0.000 0.975 28 S HN 0.693 nan 8.310 nan 0.000 0.577 29 A N 0.768 123.604 122.820 0.026 0.000 1.883 29 A HA -0.115 4.205 4.320 0.000 0.000 0.217 29 A C 1.816 179.411 177.584 0.019 0.000 1.186 29 A CA 1.774 53.824 52.037 0.020 0.000 0.624 29 A CB -1.210 17.798 19.000 0.014 0.000 0.822 29 A HN 0.873 nan 8.150 nan 0.000 0.444 30 D N -0.042 120.369 120.400 0.020 0.000 2.144 30 D HA -0.088 4.552 4.640 0.000 0.000 0.200 30 D C 1.897 178.209 176.300 0.020 0.000 0.978 30 D CA 1.007 55.014 54.000 0.011 0.000 0.833 30 D CB -0.277 40.531 40.800 0.012 0.000 0.961 30 D HN 0.465 nan 8.370 nan 0.000 0.470 31 L N 0.242 121.502 121.223 0.062 0.000 2.240 31 L HA 0.006 4.346 4.340 0.000 0.000 0.211 31 L C 2.534 179.495 176.870 0.152 0.000 1.106 31 L CA 0.565 55.490 54.840 0.140 0.000 0.793 31 L CB -0.054 42.104 42.059 0.165 0.000 0.927 31 L HN -0.115 nan 8.230 nan 0.000 0.446 32 R N -0.197 120.354 120.500 0.085 0.000 2.115 32 R HA -0.162 4.178 4.340 0.000 0.000 0.226 32 R C 2.129 178.455 176.300 0.044 0.000 1.100 32 R CA 1.067 57.209 56.100 0.071 0.000 0.980 32 R CB -0.034 30.293 30.300 0.044 0.000 0.875 32 R HN 0.192 nan 8.270 nan 0.000 0.445 33 E N 1.188 121.395 120.200 0.013 0.000 2.107 33 E HA -0.169 4.181 4.350 0.000 0.000 0.191 33 E C 1.698 178.257 176.600 -0.067 0.000 0.982 33 E CA 1.311 57.699 56.400 -0.020 0.000 0.809 33 E CB 0.091 29.777 29.700 -0.024 0.000 0.756 33 E HN 0.258 nan 8.360 nan 0.000 0.459 34 E N -1.381 118.744 120.200 -0.126 0.000 2.072 34 E HA -0.149 4.201 4.350 0.000 0.000 0.190 34 E C 1.131 177.461 176.600 -0.450 0.000 0.982 34 E CA 1.015 57.209 56.400 -0.343 0.000 0.803 34 E CB -0.035 29.349 29.700 -0.527 0.000 0.755 34 E HN 0.436 nan 8.360 nan 0.000 0.453 35 Y N -1.399 118.900 120.300 -0.001 0.000 2.458 35 Y HA 0.290 4.840 4.550 0.000 0.000 0.254 35 Y C 1.314 177.213 175.900 -0.002 0.000 1.120 35 Y CA 0.188 58.287 58.100 -0.002 0.000 1.282 35 Y CB 1.355 39.813 38.460 -0.003 0.000 1.109 35 Y HN 0.176 nan 8.280 nan 0.000 0.526 36 G N 0.928 109.792 108.800 0.105 0.000 2.176 36 G HA2 -0.261 3.699 3.960 0.000 0.000 0.252 36 G HA3 -0.261 3.699 3.960 0.000 0.000 0.252 36 G C -0.148 174.792 174.900 0.066 0.000 1.024 36 G CA 0.079 45.218 45.100 0.065 0.000 0.755 36 G HN 0.408 nan 8.290 nan 0.000 0.507 37 Q N -2.029 117.821 119.800 0.083 0.000 2.416 37 Q HA 0.689 5.029 4.340 0.000 0.000 0.279 37 Q C 1.072 177.101 176.000 0.049 0.000 1.101 37 Q CA -0.947 54.891 55.803 0.057 0.000 0.830 37 Q CB 1.539 30.308 28.738 0.051 0.000 1.402 37 Q HN 0.183 nan 8.270 nan 0.000 0.445 38 R N 0.311 120.830 120.500 0.032 0.000 2.146 38 R HA 0.112 4.452 4.340 0.000 0.000 0.206 38 R C 0.043 176.357 176.300 0.023 0.000 1.049 38 R CA 0.754 56.870 56.100 0.027 0.000 1.029 38 R CB 0.518 30.829 30.300 0.019 0.000 0.949 38 R HN 0.685 nan 8.270 nan 0.000 0.471 39 N N -0.668 118.041 118.700 0.015 0.000 2.629 39 N HA 0.368 5.108 4.740 0.000 0.000 0.279 39 N C -1.609 173.897 175.510 -0.007 0.000 1.344 39 N CA -0.749 52.305 53.050 0.006 0.000 0.789 39 N CB 2.378 40.868 38.487 0.005 0.000 1.508 39 N HN -0.088 nan 8.380 nan 0.000 0.516 40 V N -0.479 119.426 119.914 -0.016 0.000 3.178 40 V HA 0.368 4.488 4.120 0.000 0.000 0.302 40 V C -1.049 175.028 176.094 -0.028 0.000 1.262 40 V CA -0.905 61.373 62.300 -0.037 0.000 1.030 40 V CB 2.449 34.233 31.823 -0.065 0.000 1.074 40 V HN 0.712 nan 8.190 nan 0.000 0.438 41 R N 2.932 123.410 120.500 -0.036 0.000 2.296 41 R HA 0.342 4.682 4.340 0.000 0.000 0.323 41 R C -0.935 175.352 176.300 -0.022 0.000 1.067 41 R CA -0.013 56.077 56.100 -0.017 0.000 0.946 41 R CB 0.629 30.912 30.300 -0.029 0.000 0.991 41 R HN 0.577 nan 8.270 nan 0.000 0.448 42 V N 6.098 126.008 119.914 -0.008 0.000 2.585 42 V HA 0.044 4.164 4.120 0.000 0.000 0.296 42 V C 0.918 177.007 176.094 -0.009 0.000 1.035 42 V CA 0.194 62.487 62.300 -0.011 0.000 1.084 42 V CB 0.432 32.251 31.823 -0.006 0.000 0.953 42 V HN 0.708 nan 8.190 nan 0.000 0.483 43 N N 2.610 121.300 118.700 -0.017 0.000 2.404 43 N HA 0.469 5.209 4.740 0.000 0.000 0.297 43 N C 0.432 175.935 175.510 -0.011 0.000 1.163 43 N CA -0.418 52.623 53.050 -0.015 0.000 0.864 43 N CB 2.108 40.579 38.487 -0.026 0.000 1.247 43 N HN 0.706 nan 8.380 nan 0.000 0.510 44 A N 0.490 123.305 122.820 -0.008 0.000 2.223 44 A HA 0.189 4.509 4.320 0.000 0.000 0.222 44 A C 1.208 178.790 177.584 -0.003 0.000 1.317 44 A CA 0.738 52.772 52.037 -0.005 0.000 0.985 44 A CB -0.924 18.074 19.000 -0.004 0.000 0.858 44 A HN 0.780 nan 8.150 nan 0.000 0.496 45 G N -1.438 107.358 108.800 -0.006 0.000 2.626 45 G HA2 0.168 4.128 3.960 0.000 0.000 0.193 45 G HA3 0.168 4.128 3.960 0.000 0.000 0.193 45 G C -0.128 174.769 174.900 -0.004 0.000 1.195 45 G CA -0.109 44.988 45.100 -0.005 0.000 0.864 45 G HN 0.386 nan 8.290 nan 0.000 0.790 46 D N 1.487 121.882 120.400 -0.008 0.000 2.378 46 D HA 0.346 4.986 4.640 0.000 0.000 0.238 46 D C 0.073 176.373 176.300 0.000 0.000 1.180 46 D CA 0.818 54.815 54.000 -0.006 0.000 0.895 46 D CB 0.859 41.651 40.800 -0.012 0.000 1.192 46 D HN -0.055 nan 8.370 nan 0.000 0.438 47 T N 0.385 114.942 114.554 0.004 0.000 2.823 47 T HA 0.535 4.885 4.350 0.000 0.000 0.279 47 T C -0.324 174.381 174.700 0.009 0.000 0.998 47 T CA -0.591 61.514 62.100 0.008 0.000 0.994 47 T CB 1.662 70.537 68.868 0.011 0.000 0.960 47 T HN 0.050 nan 8.240 nan 0.000 0.448 48 V N 2.632 122.552 119.914 0.009 0.000 3.078 48 V HA 0.594 4.714 4.120 0.000 0.000 0.311 48 V C -1.297 174.807 176.094 0.016 0.000 1.138 48 V CA -1.017 61.290 62.300 0.011 0.000 1.007 48 V CB 2.374 34.201 31.823 0.007 0.000 1.045 48 V HN 1.017 nan 8.190 nan 0.000 0.432 49 E N 3.223 123.435 120.200 0.020 0.000 2.210 49 E HA 0.642 4.992 4.350 0.000 0.000 0.266 49 E C -1.444 175.176 176.600 0.033 0.000 0.883 49 E CA -0.756 55.660 56.400 0.027 0.000 0.761 49 E CB 2.051 31.767 29.700 0.027 0.000 1.156 49 E HN 0.321 nan 8.360 nan 0.000 0.412 50 V N 5.196 125.137 119.914 0.045 0.000 2.439 50 V HA 0.018 4.138 4.120 0.000 0.000 0.271 50 V C 0.979 177.107 176.094 0.057 0.000 1.040 50 V CA -0.047 62.289 62.300 0.060 0.000 1.002 50 V CB 0.301 32.183 31.823 0.099 0.000 1.000 50 V HN 0.825 nan 8.190 nan 0.000 0.477 51 L N 3.614 124.865 121.223 0.047 0.000 2.463 51 L HA 0.225 4.565 4.340 0.000 0.000 0.219 51 L C 2.118 179.011 176.870 0.038 0.000 1.088 51 L CA 0.343 55.206 54.840 0.038 0.000 0.849 51 L CB -0.058 42.019 42.059 0.029 0.000 1.012 51 L HN 0.554 nan 8.230 nan 0.000 0.468 52 R N -0.375 120.152 120.500 0.047 0.000 2.350 52 R HA 0.263 4.603 4.340 0.000 0.000 0.199 52 R C 1.168 177.499 176.300 0.051 0.000 0.876 52 R CA 0.671 56.796 56.100 0.042 0.000 1.062 52 R CB -0.269 30.051 30.300 0.034 0.000 1.263 52 R HN 0.192 nan 8.270 nan 0.000 0.641 53 G N 0.912 109.761 108.800 0.082 0.000 2.467 53 G HA2 -0.096 3.864 3.960 0.000 0.000 0.243 53 G HA3 -0.096 3.864 3.960 0.000 0.000 0.243 53 G C 0.411 175.344 174.900 0.055 0.000 1.521 53 G CA 0.023 45.181 45.100 0.096 0.000 1.055 53 G HN 0.030 nan 8.290 nan 0.000 0.553 54 D N -0.722 119.695 120.400 0.028 0.000 2.277 54 D HA 0.007 4.647 4.640 0.000 0.000 0.208 54 D C 1.718 177.832 176.300 -0.310 0.000 0.962 54 D CA 0.652 54.543 54.000 -0.182 0.000 0.865 54 D CB 0.043 40.640 40.800 -0.339 0.000 0.939 54 D HN 0.227 nan 8.370 nan 0.000 0.510 55 F N 1.031 120.982 119.950 0.003 0.000 2.664 55 F HA 0.294 4.821 4.527 0.000 0.000 0.301 55 F C 1.058 176.861 175.800 0.004 0.000 1.126 55 F CA -0.543 57.459 58.000 0.003 0.000 1.373 55 F CB -0.256 38.746 39.000 0.003 0.000 1.042 55 F HN -0.245 nan 8.300 nan 0.000 0.535 56 A N 0.528 123.414 122.820 0.110 0.000 2.545 56 A HA 0.415 4.735 4.320 0.000 0.000 0.253 56 A C 1.446 179.063 177.584 0.055 0.000 1.074 56 A CA 0.992 53.074 52.037 0.074 0.000 0.760 56 A CB -0.753 18.271 19.000 0.041 0.000 1.005 56 A HN 0.881 nan 8.150 nan 0.000 0.506 57 G N 1.910 110.746 108.800 0.059 0.000 2.316 57 G HA2 -0.156 3.804 3.960 0.000 0.000 0.203 57 G HA3 -0.156 3.804 3.960 0.000 0.000 0.203 57 G C 0.087 175.019 174.900 0.053 0.000 0.999 57 G CA 0.133 45.260 45.100 0.045 0.000 0.649 57 G HN 0.761 nan 8.290 nan 0.000 0.489 58 E N 1.228 121.476 120.200 0.080 0.000 2.343 58 E HA 0.472 4.822 4.350 0.000 0.000 0.269 58 E C -0.178 176.457 176.600 0.058 0.000 1.047 58 E CA -0.019 56.430 56.400 0.081 0.000 0.874 58 E CB 0.837 30.616 29.700 0.131 0.000 1.033 58 E HN 0.510 nan 8.360 nan 0.000 0.409 59 E N 0.450 120.675 120.200 0.042 0.000 2.221 59 E HA 0.675 5.025 4.350 0.000 0.000 0.268 59 E C -0.293 176.319 176.600 0.020 0.000 0.933 59 E CA -0.868 55.549 56.400 0.028 0.000 0.809 59 E CB 2.145 31.860 29.700 0.024 0.000 1.190 59 E HN 0.599 nan 8.360 nan 0.000 0.406 60 G N 0.948 109.755 108.800 0.012 0.000 2.451 60 G HA2 0.123 4.083 3.960 0.000 0.000 0.292 60 G HA3 0.123 4.083 3.960 0.000 0.000 0.292 60 G C -1.440 173.461 174.900 0.002 0.000 1.427 60 G CA -0.782 44.320 45.100 0.004 0.000 0.792 60 G HN 0.394 nan 8.290 nan 0.000 0.498 61 E N -0.513 119.687 120.200 0.000 0.000 2.331 61 E HA 0.402 4.752 4.350 0.000 0.000 0.272 61 E C -0.142 176.459 176.600 0.001 0.000 1.036 61 E CA -0.416 55.985 56.400 0.002 0.000 0.864 61 E CB 1.685 31.387 29.700 0.002 0.000 1.035 61 E HN 0.194 nan 8.360 nan 0.000 0.408 62 V N 6.460 126.376 119.914 0.003 0.000 2.387 62 V HA -0.029 4.091 4.120 0.000 0.000 0.260 62 V C 1.257 177.359 176.094 0.013 0.000 1.054 62 V CA -0.079 62.226 62.300 0.007 0.000 0.967 62 V CB 0.301 32.125 31.823 0.001 0.000 1.036 62 V HN 0.682 nan 8.190 nan 0.000 0.481 63 I N 3.101 123.689 120.570 0.030 0.000 2.584 63 I HA 0.086 4.256 4.170 0.000 0.000 0.255 63 I C 0.920 177.062 176.117 0.040 0.000 1.145 63 I CA 0.980 62.303 61.300 0.038 0.000 1.462 63 I CB -0.749 37.278 38.000 0.046 0.000 1.102 63 I HN 0.722 nan 8.210 nan 0.000 0.433 64 N N -0.490 118.232 118.700 0.037 0.000 2.367 64 N HA 0.414 5.154 4.740 0.000 0.000 0.278 64 N C -1.566 173.887 175.510 -0.094 0.000 1.117 64 N CA -0.299 52.731 53.050 -0.033 0.000 0.867 64 N CB 2.370 40.825 38.487 -0.055 0.000 1.649 64 N HN -0.257 nan 8.380 nan 0.000 0.479 65 V N 2.110 121.969 119.914 -0.092 0.000 2.409 65 V HA 0.354 4.474 4.120 0.000 0.000 0.290 65 V C -0.992 175.039 176.094 -0.105 0.000 1.017 65 V CA -0.719 61.528 62.300 -0.087 0.000 0.841 65 V CB 1.256 33.059 31.823 -0.034 0.000 1.003 65 V HN 0.677 nan 8.190 nan 0.000 0.426 66 D N 3.990 124.303 120.400 -0.145 0.000 2.412 66 D HA 0.374 5.014 4.640 0.000 0.000 0.224 66 D C 0.860 177.103 176.300 -0.096 0.000 1.093 66 D CA -0.173 53.750 54.000 -0.128 0.000 0.850 66 D CB 1.688 42.387 40.800 -0.168 0.000 1.046 66 D HN 0.399 nan 8.370 nan 0.000 0.507 67 L N 2.580 123.749 121.223 -0.089 0.000 2.217 67 L HA -0.071 4.269 4.340 0.000 0.000 0.211 67 L C 1.808 178.622 176.870 -0.094 0.000 1.107 67 L CA 0.527 55.304 54.840 -0.105 0.000 0.783 67 L CB -0.026 41.942 42.059 -0.152 0.000 0.919 67 L HN 0.391 nan 8.230 nan 0.000 0.442 68 D N 0.870 121.223 120.400 -0.078 0.000 2.084 68 D HA -0.189 4.451 4.640 0.000 0.000 0.194 68 D C 1.889 178.157 176.300 -0.054 0.000 0.990 68 D CA 1.499 55.461 54.000 -0.062 0.000 0.826 68 D CB 0.192 40.962 40.800 -0.051 0.000 0.971 68 D HN 0.144 nan 8.370 nan 0.000 0.453 69 K N -0.607 119.761 120.400 -0.054 0.000 2.374 69 K HA 0.390 4.710 4.320 0.000 0.000 0.196 69 K C 0.474 177.048 176.600 -0.044 0.000 1.023 69 K CA 0.517 56.778 56.287 -0.043 0.000 1.103 69 K CB 0.644 33.121 32.500 -0.037 0.000 0.848 69 K HN 0.134 nan 8.250 nan 0.000 0.528 70 A N 1.007 123.794 122.820 -0.056 0.000 2.791 70 A HA -0.143 4.177 4.320 0.000 0.000 0.292 70 A C 0.227 177.785 177.584 -0.043 0.000 1.487 70 A CA 0.886 52.892 52.037 -0.051 0.000 0.760 70 A CB -2.512 16.463 19.000 -0.043 0.000 1.031 70 A HN 0.208 nan 8.150 nan 0.000 0.503 71 V N -2.754 117.124 119.914 -0.059 0.000 3.141 71 V HA 0.961 5.081 4.120 0.000 0.000 0.312 71 V C 0.015 176.056 176.094 -0.089 0.000 1.157 71 V CA -0.694 61.574 62.300 -0.054 0.000 1.041 71 V CB 2.200 34.001 31.823 -0.037 0.000 1.071 71 V HN 1.281 nan 8.190 nan 0.000 0.441 72 I N -1.007 119.529 120.570 -0.056 0.000 2.689 72 I HA 0.712 4.882 4.170 0.000 0.000 0.299 72 I C -1.088 175.056 176.117 0.046 0.000 1.059 72 I CA -0.701 60.564 61.300 -0.058 0.000 1.055 72 I CB 2.365 40.352 38.000 -0.022 0.000 1.243 72 I HN 0.632 nan 8.210 nan 0.000 0.425 73 H N 4.263 123.305 119.070 -0.046 0.000 2.519 73 H HA 0.650 5.206 4.556 0.000 0.000 0.316 73 H C -0.633 174.657 175.328 -0.064 0.000 1.065 73 H CA -0.792 55.218 56.048 -0.063 0.000 1.264 73 H CB 2.001 31.732 29.762 -0.052 0.000 1.413 73 H HN 0.423 nan 8.280 nan 0.000 0.465 74 V N 2.824 122.751 119.914 0.022 0.000 2.667 74 V HA 0.132 4.252 4.120 0.000 0.000 0.308 74 V C 0.587 176.645 176.094 -0.061 0.000 1.048 74 V CA -1.071 61.215 62.300 -0.023 0.000 0.928 74 V CB 2.231 34.028 31.823 -0.043 0.000 1.004 74 V HN 0.715 nan 8.190 nan 0.000 0.444 75 E N 2.389 122.565 120.200 -0.039 0.000 2.414 75 E HA 0.036 4.386 4.350 0.000 0.000 0.263 75 E C 0.099 176.665 176.600 -0.057 0.000 1.000 75 E CA 0.411 56.785 56.400 -0.043 0.000 0.914 75 E CB 0.217 29.905 29.700 -0.019 0.000 0.948 75 E HN 0.736 nan 8.360 nan 0.000 0.444 76 D N 1.509 121.872 120.400 -0.062 0.000 2.978 76 D HA -0.173 4.467 4.640 0.000 0.000 0.205 76 D C -0.514 175.729 176.300 -0.094 0.000 1.093 76 D CA 0.910 54.882 54.000 -0.046 0.000 1.006 76 D CB -1.119 39.682 40.800 0.000 0.000 1.116 76 D HN 0.209 nan 8.370 nan 0.000 0.419 77 V N 1.846 121.618 119.914 -0.238 0.000 2.162 77 V HA 0.290 4.410 4.120 0.000 0.000 0.255 77 V C 0.885 176.632 176.094 -0.579 0.000 1.304 77 V CA 0.562 62.486 62.300 -0.627 0.000 1.198 77 V CB 0.434 31.900 31.823 -0.594 0.000 1.333 77 V HN 0.293 nan 8.190 nan 0.000 0.493 78 T N 1.307 115.658 114.554 -0.338 0.000 2.930 78 T HA 0.823 5.173 4.350 0.000 0.000 0.290 78 T C -0.736 173.982 174.700 0.030 0.000 1.052 78 T CA -0.830 61.177 62.100 -0.154 0.000 1.017 78 T CB 2.348 71.172 68.868 -0.074 0.000 1.137 78 T HN 0.148 nan 8.240 nan 0.000 0.511 79 L N 0.880 122.114 121.223 0.018 0.000 2.362 79 L HA 0.514 4.854 4.340 0.000 0.000 0.275 79 L C 0.035 176.925 176.870 0.033 0.000 0.998 79 L CA -0.848 54.037 54.840 0.075 0.000 0.820 79 L CB 2.139 44.237 42.059 0.064 0.000 1.270 79 L HN 0.803 nan 8.230 nan 0.000 0.415 80 E N 3.982 124.207 120.200 0.042 0.000 2.229 80 E HA 0.225 4.575 4.350 0.000 0.000 0.283 80 E C -0.657 175.953 176.600 0.016 0.000 1.030 80 E CA -0.473 55.940 56.400 0.022 0.000 0.836 80 E CB 1.047 30.761 29.700 0.024 0.000 1.068 80 E HN 0.415 nan 8.360 nan 0.000 0.401 81 K N 1.641 122.046 120.400 0.007 0.000 2.273 81 K HA 0.144 4.464 4.320 0.000 0.000 0.240 81 K C 1.216 177.820 176.600 0.006 0.000 1.056 81 K CA -0.187 56.104 56.287 0.006 0.000 0.910 81 K CB 0.464 32.965 32.500 0.001 0.000 1.196 81 K HN 0.487 nan 8.250 nan 0.000 0.509 82 T N 0.618 115.175 114.554 0.005 0.000 2.942 82 T HA -0.115 4.235 4.350 0.000 0.000 0.265 82 T C 1.121 175.823 174.700 0.003 0.000 1.062 82 T CA 1.493 63.596 62.100 0.004 0.000 1.139 82 T CB -0.311 68.560 68.868 0.004 0.000 0.883 82 T HN 0.654 nan 8.240 nan 0.000 0.468 83 D N 0.896 121.297 120.400 0.002 0.000 2.363 83 D HA 0.204 4.844 4.640 0.000 0.000 0.220 83 D C 1.618 177.919 176.300 0.001 0.000 0.994 83 D CA 0.794 54.795 54.000 0.002 0.000 0.890 83 D CB -0.620 40.181 40.800 0.001 0.000 0.906 83 D HN 0.489 nan 8.370 nan 0.000 0.530 84 G N -0.112 108.690 108.800 0.002 0.000 2.195 84 G HA2 -0.282 3.678 3.960 0.000 0.000 0.224 84 G HA3 -0.282 3.678 3.960 0.000 0.000 0.224 84 G C -0.010 174.890 174.900 0.001 0.000 0.990 84 G CA 0.021 45.123 45.100 0.003 0.000 0.639 84 G HN 0.537 nan 8.290 nan 0.000 0.514 85 E N 1.128 121.328 120.200 -0.001 0.000 2.360 85 E HA 0.331 4.681 4.350 0.000 0.000 0.269 85 E C -0.272 176.323 176.600 -0.008 0.000 1.022 85 E CA -0.232 56.165 56.400 -0.005 0.000 0.887 85 E CB 0.292 29.988 29.700 -0.007 0.000 0.990 85 E HN 0.397 nan 8.360 nan 0.000 0.426 86 E N 3.518 123.710 120.200 -0.013 0.000 2.046 86 E HA 0.166 4.516 4.350 0.000 0.000 0.279 86 E C -0.539 176.035 176.600 -0.044 0.000 0.989 86 E CA -0.456 55.931 56.400 -0.020 0.000 0.798 86 E CB 1.293 30.984 29.700 -0.015 0.000 1.086 86 E HN 0.336 nan 8.360 nan 0.000 0.399 87 V N 1.317 121.199 119.914 -0.054 0.000 2.547 87 V HA 0.543 4.663 4.120 0.000 0.000 0.299 87 V C -2.318 173.686 176.094 -0.150 0.000 1.040 87 V CA -2.695 59.550 62.300 -0.092 0.000 0.913 87 V CB 1.342 33.126 31.823 -0.064 0.000 0.992 87 V HN 0.420 nan 8.190 nan 0.000 0.449 88 P HA 0.213 nan 4.420 nan 0.000 0.271 88 P C -0.846 176.264 177.300 -0.317 0.000 1.216 88 P CA -0.240 62.623 63.100 -0.396 0.000 0.771 88 P CB 0.881 32.115 31.700 -0.776 0.000 0.864 89 R N 5.150 125.492 120.500 -0.263 0.000 2.196 89 R HA 0.401 4.741 4.340 0.000 0.000 0.340 89 R C -2.465 173.776 176.300 -0.099 0.000 1.043 89 R CA -2.304 53.705 56.100 -0.152 0.000 0.883 89 R CB -0.679 29.520 30.300 -0.169 0.000 1.078 89 R HN 0.294 nan 8.270 nan 0.000 0.462 90 P HA 0.051 nan 4.420 nan 0.000 0.267 90 P C -0.911 176.414 177.300 0.042 0.000 1.200 90 P CA 0.090 63.260 63.100 0.117 0.000 0.772 90 P CB 0.594 32.362 31.700 0.114 0.000 0.855 91 L N 1.711 122.956 121.223 0.036 0.000 2.354 91 L HA 0.435 4.775 4.340 0.000 0.000 0.269 91 L C 0.231 177.109 176.870 0.014 0.000 1.005 91 L CA -0.878 53.973 54.840 0.018 0.000 0.819 91 L CB 1.986 44.047 42.059 0.002 0.000 1.311 91 L HN 0.300 nan 8.230 nan 0.000 0.423 92 D N 0.623 121.033 120.400 0.017 0.000 2.264 92 D HA 0.058 4.698 4.640 0.000 0.000 0.250 92 D C 1.049 177.354 176.300 0.009 0.000 1.113 92 D CA -0.120 53.886 54.000 0.010 0.000 0.871 92 D CB 2.070 42.878 40.800 0.013 0.000 1.167 92 D HN 0.733 nan 8.370 nan 0.000 0.447 93 T N 0.101 114.657 114.554 0.003 0.000 2.977 93 T HA -0.160 4.190 4.350 0.000 0.000 0.271 93 T C 1.769 176.474 174.700 0.008 0.000 1.105 93 T CA 1.092 63.195 62.100 0.004 0.000 1.116 93 T CB 0.046 68.914 68.868 -0.000 0.000 0.878 93 T HN 0.223 nan 8.240 nan 0.000 0.509 94 S N 1.612 117.317 115.700 0.009 0.000 2.447 94 S HA -0.018 4.452 4.470 0.000 0.000 0.233 94 S C 1.515 176.124 174.600 0.015 0.000 1.006 94 S CA 0.509 58.715 58.200 0.010 0.000 0.957 94 S CB -0.555 62.650 63.200 0.009 0.000 0.773 94 S HN 0.550 nan 8.310 nan 0.000 0.507 95 N N 0.893 119.605 118.700 0.019 0.000 2.276 95 N HA 0.241 4.981 4.740 0.000 0.000 0.212 95 N C -0.711 174.816 175.510 0.028 0.000 1.127 95 N CA 0.117 53.182 53.050 0.027 0.000 0.834 95 N CB 1.065 39.573 38.487 0.035 0.000 1.014 95 N HN 0.186 nan 8.380 nan 0.000 0.491 96 V N 0.125 120.052 119.914 0.022 0.000 3.007 96 V HA 0.454 4.574 4.120 0.000 0.000 0.311 96 V C -0.882 175.223 176.094 0.017 0.000 1.120 96 V CA -0.919 61.394 62.300 0.021 0.000 0.980 96 V CB 3.521 35.354 31.823 0.016 0.000 1.033 96 V HN -0.004 nan 8.190 nan 0.000 0.429 97 R N 2.732 123.243 120.500 0.019 0.000 2.575 97 R HA 0.674 5.014 4.340 0.000 0.000 0.293 97 R C -1.747 174.563 176.300 0.017 0.000 0.983 97 R CA -0.456 55.655 56.100 0.018 0.000 0.887 97 R CB 2.098 32.410 30.300 0.020 0.000 1.184 97 R HN 0.530 nan 8.270 nan 0.000 0.445 98 V N 4.041 123.964 119.914 0.015 0.000 2.488 98 V HA 0.103 4.223 4.120 0.000 0.000 0.277 98 V C 1.375 177.483 176.094 0.023 0.000 1.046 98 V CA 0.099 62.407 62.300 0.014 0.000 0.986 98 V CB 1.117 32.943 31.823 0.006 0.000 0.989 98 V HN 1.022 nan 8.190 nan 0.000 0.475 99 T N -0.129 114.439 114.554 0.023 0.000 2.990 99 T HA 0.214 4.564 4.350 0.000 0.000 0.249 99 T C 0.184 174.904 174.700 0.033 0.000 1.039 99 T CA 0.249 62.365 62.100 0.028 0.000 1.036 99 T CB 0.236 69.118 68.868 0.024 0.000 0.994 99 T HN 0.632 nan 8.240 nan 0.000 0.489 100 D N -0.484 119.933 120.400 0.028 0.000 2.803 100 D HA 0.554 5.194 4.640 0.000 0.000 0.218 100 D C -1.403 174.908 176.300 0.018 0.000 1.245 100 D CA -0.660 53.359 54.000 0.032 0.000 0.821 100 D CB 1.667 42.482 40.800 0.026 0.000 1.626 100 D HN 0.119 nan 8.370 nan 0.000 0.487 101 L N 1.612 122.847 121.223 0.019 0.000 2.332 101 L HA 0.536 4.876 4.340 0.000 0.000 0.269 101 L C -0.271 176.594 176.870 -0.008 0.000 1.016 101 L CA -0.898 53.935 54.840 -0.012 0.000 0.809 101 L CB 1.495 43.522 42.059 -0.054 0.000 1.280 101 L HN 0.414 nan 8.230 nan 0.000 0.447 102 D N 1.905 122.291 120.400 -0.023 0.000 2.392 102 D HA 0.296 4.936 4.640 0.000 0.000 0.228 102 D C -0.531 175.753 176.300 -0.027 0.000 1.074 102 D CA -0.264 53.727 54.000 -0.016 0.000 0.838 102 D CB 1.304 42.095 40.800 -0.015 0.000 1.067 102 D HN 0.393 nan 8.370 nan 0.000 0.511 103 L N 3.683 124.897 121.223 -0.015 0.000 3.108 103 L HA 0.266 4.606 4.340 0.000 0.000 0.251 103 L C 1.519 178.384 176.870 -0.008 0.000 1.315 103 L CA -0.265 54.565 54.840 -0.018 0.000 1.048 103 L CB 0.363 42.421 42.059 -0.001 0.000 1.432 103 L HN 0.302 nan 8.230 nan 0.000 0.543 104 E N -0.069 120.125 120.200 -0.010 0.000 2.274 104 E HA -0.103 4.247 4.350 0.000 0.000 0.194 104 E C 0.429 177.024 176.600 -0.009 0.000 0.996 104 E CA 0.469 56.865 56.400 -0.006 0.000 0.840 104 E CB 0.320 30.016 29.700 -0.006 0.000 0.772 104 E HN 0.370 nan 8.360 nan 0.000 0.491 105 D N 0.406 120.796 120.400 -0.017 0.000 2.304 105 D HA 0.012 4.652 4.640 0.000 0.000 0.250 105 D C 0.474 176.763 176.300 -0.018 0.000 1.107 105 D CA 0.147 54.135 54.000 -0.019 0.000 0.885 105 D CB 1.206 41.989 40.800 -0.029 0.000 1.192 105 D HN -0.055 nan 8.370 nan 0.000 0.436 106 E N 1.971 122.163 120.200 -0.013 0.000 2.112 106 E HA -0.089 4.261 4.350 0.000 0.000 0.190 106 E C 1.501 178.093 176.600 -0.014 0.000 0.979 106 E CA 0.748 57.143 56.400 -0.009 0.000 0.814 106 E CB 0.341 30.038 29.700 -0.005 0.000 0.762 106 E HN 0.431 nan 8.360 nan 0.000 0.460 107 K N 0.679 121.067 120.400 -0.020 0.000 2.097 107 K HA -0.075 4.245 4.320 0.000 0.000 0.205 107 K C 2.255 178.832 176.600 -0.039 0.000 1.050 107 K CA 0.747 57.018 56.287 -0.027 0.000 0.938 107 K CB -0.021 32.461 32.500 -0.029 0.000 0.718 107 K HN -0.049 nan 8.250 nan 0.000 0.442 108 R N 1.389 121.858 120.500 -0.050 0.000 2.092 108 R HA -0.143 4.197 4.340 0.000 0.000 0.231 108 R C 2.111 178.361 176.300 -0.083 0.000 1.119 108 R CA 1.460 57.516 56.100 -0.074 0.000 0.970 108 R CB 0.059 30.310 30.300 -0.082 0.000 0.864 108 R HN 0.239 nan 8.270 nan 0.000 0.440 109 E N -0.257 119.909 120.200 -0.056 0.000 2.072 109 E HA -0.149 4.201 4.350 0.000 0.000 0.191 109 E C 1.699 178.299 176.600 -0.000 0.000 0.985 109 E CA 1.061 57.440 56.400 -0.034 0.000 0.801 109 E CB -0.032 29.671 29.700 0.004 0.000 0.750 109 E HN 0.425 nan 8.360 nan 0.000 0.452 110 A N 1.076 123.895 122.820 -0.002 0.000 1.930 110 A HA -0.130 4.190 4.320 0.000 0.000 0.217 110 A C 2.172 179.759 177.584 0.005 0.000 1.175 110 A CA 1.195 53.238 52.037 0.009 0.000 0.627 110 A CB -0.383 18.619 19.000 0.002 0.000 0.815 110 A HN 0.139 nan 8.150 nan 0.000 0.443 111 R N -0.790 119.699 120.500 -0.019 0.000 2.090 111 R HA 0.066 4.406 4.340 0.000 0.000 0.228 111 R C 1.982 178.269 176.300 -0.022 0.000 1.110 111 R CA 1.054 57.139 56.100 -0.025 0.000 0.973 111 R CB -0.291 29.980 30.300 -0.048 0.000 0.869 111 R HN 0.530 nan 8.270 nan 0.000 0.440 112 L N 0.180 121.371 121.223 -0.053 0.000 2.093 112 L HA -0.140 4.200 4.340 0.000 0.000 0.208 112 L C 1.844 178.788 176.870 0.124 0.000 1.085 112 L CA 1.397 56.190 54.840 -0.079 0.000 0.755 112 L CB -0.100 41.738 42.059 -0.369 0.000 0.904 112 L HN 0.249 nan 8.230 nan 0.000 0.435 113 E N -0.693 119.599 120.200 0.154 0.000 2.318 113 E HA -0.030 4.320 4.350 0.000 0.000 0.193 113 E C 0.790 177.448 176.600 0.097 0.000 0.998 113 E CA 0.203 56.715 56.400 0.188 0.000 0.859 113 E CB 0.279 30.076 29.700 0.162 0.000 0.812 113 E HN 0.390 nan 8.360 nan 0.000 0.492 114 S N 1.139 116.876 115.700 0.061 0.000 2.549 114 S HA 0.023 4.493 4.470 0.000 0.000 0.279 114 S C 0.831 175.453 174.600 0.037 0.000 1.321 114 S CA -0.409 57.814 58.200 0.038 0.000 1.054 114 S CB 1.381 64.594 63.200 0.023 0.000 0.899 114 S HN 0.226 nan 8.310 nan 0.000 0.497 115 E N 1.217 121.434 120.200 0.029 0.000 2.299 115 E HA -0.071 4.279 4.350 0.000 0.000 0.193 115 E C 0.527 177.138 176.600 0.019 0.000 0.998 115 E CA 0.776 57.191 56.400 0.025 0.000 0.851 115 E CB -0.127 29.585 29.700 0.019 0.000 0.795 115 E HN 0.643 nan 8.360 nan 0.000 0.492 116 D N 0.397 120.807 120.400 0.015 0.000 2.305 116 D HA 0.029 4.669 4.640 0.000 0.000 0.206 116 D C 0.025 176.331 176.300 0.010 0.000 0.974 116 D CA 0.592 54.599 54.000 0.011 0.000 0.871 116 D CB 0.193 40.999 40.800 0.009 0.000 0.947 116 D HN 0.217 nan 8.370 nan 0.000 0.516 117 D N -0.360 120.046 120.400 0.011 0.000 2.450 117 D HA 0.321 4.961 4.640 0.000 0.000 0.238 117 D C -0.666 175.638 176.300 0.006 0.000 1.020 117 D CA -0.360 53.644 54.000 0.006 0.000 1.010 117 D CB 2.458 43.258 40.800 0.001 0.000 1.342 117 D HN -0.064 nan 8.370 nan 0.000 0.530 118 S N -0.396 115.303 115.700 -0.003 0.000 2.548 118 S HA 0.867 5.337 4.470 0.000 0.000 0.286 118 S C -0.703 173.881 174.600 -0.027 0.000 1.098 118 S CA -0.772 57.423 58.200 -0.008 0.000 0.930 118 S CB 2.024 65.223 63.200 -0.002 0.000 1.070 118 S HN 0.560 nan 8.310 nan 0.000 0.480 119 A N 0.000 122.794 122.820 -0.043 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 119 A CB 0.000 18.941 19.000 -0.098 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486