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 2opd_1_B DATA FIRST_RESID 27 DATA SEQUENCE EFEKGYQSQL YTEMVGINNI SKQFILKNPL DDNQTIKSKL ERFVSGYKMN DATA SEQUENCE PKIAEKYNVS VHFVNKEKPR AYSLVGVPKT GTGYTLSVWM NSVGDGYKcR DATA SEQUENCE DAASARAHLE TLSSDVGcEA F 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.652 176.600 0.087 0.000 1.382 27 E CA 0.000 56.444 56.400 0.072 0.000 0.976 27 E CB 0.000 29.733 29.700 0.054 0.000 0.812 28 F N 2.174 122.106 119.950 -0.030 0.000 2.407 28 F HA 0.020 4.537 4.527 -0.016 0.000 0.299 28 F C 1.950 177.682 175.800 -0.114 0.000 1.097 28 F CA 1.748 59.715 58.000 -0.054 0.000 1.422 28 F CB 0.359 39.311 39.000 -0.080 0.000 1.067 28 F HN 0.578 nan 8.300 nan 0.000 0.539 29 E N -0.019 120.157 120.200 -0.039 0.000 2.140 29 E HA -0.123 4.217 4.350 -0.017 0.000 0.191 29 E C 2.030 178.558 176.600 -0.120 0.000 0.973 29 E CA 0.457 56.718 56.400 -0.232 0.000 0.829 29 E CB 0.047 29.582 29.700 -0.275 0.000 0.781 29 E HN 0.329 nan 8.360 nan 0.000 0.466 30 K N 0.196 120.558 120.400 -0.063 0.000 2.032 30 K HA -0.127 4.183 4.320 -0.017 0.000 0.209 30 K C 2.195 178.768 176.600 -0.046 0.000 1.048 30 K CA 1.286 57.548 56.287 -0.041 0.000 0.927 30 K CB -0.378 32.103 32.500 -0.031 0.000 0.712 30 K HN 0.199 nan 8.250 nan 0.000 0.441 31 G N 0.598 109.351 108.800 -0.079 0.000 2.418 31 G HA2 -0.257 3.693 3.960 -0.017 0.000 0.217 31 G HA3 -0.257 3.693 3.960 -0.017 0.000 0.217 31 G C 1.261 176.153 174.900 -0.014 0.000 1.158 31 G CA 0.656 45.706 45.100 -0.084 0.000 0.771 31 G HN 0.175 nan 8.290 nan 0.000 0.545 32 Y N 0.615 120.766 120.300 -0.250 0.000 2.181 32 Y HA -0.131 4.409 4.550 -0.016 0.000 0.288 32 Y C 2.991 178.849 175.900 -0.069 0.000 1.146 32 Y CA 1.365 59.403 58.100 -0.103 0.000 1.164 32 Y CB -0.555 37.887 38.460 -0.030 0.000 0.982 32 Y HN 0.320 nan 8.280 nan 0.000 0.515 33 Q N -0.944 118.880 119.800 0.041 0.000 2.079 33 Q HA -0.193 4.137 4.340 -0.017 0.000 0.200 33 Q C 2.570 178.543 176.000 -0.045 0.000 0.974 33 Q CA 1.777 57.538 55.803 -0.069 0.000 0.840 33 Q CB -0.241 28.485 28.738 -0.020 0.000 0.898 33 Q HN 0.389 nan 8.270 nan 0.000 0.430 34 S N -0.160 115.526 115.700 -0.022 0.000 2.368 34 S HA -0.207 4.253 4.470 -0.017 0.000 0.225 34 S C 1.847 176.456 174.600 0.015 0.000 1.030 34 S CA 1.606 59.804 58.200 -0.003 0.000 0.999 34 S CB -0.097 63.087 63.200 -0.027 0.000 0.844 34 S HN 0.491 nan 8.310 nan 0.000 0.459 35 Q N 0.102 119.878 119.800 -0.040 0.000 2.079 35 Q HA -0.077 4.253 4.340 -0.017 0.000 0.200 35 Q C 2.264 178.222 176.000 -0.071 0.000 0.974 35 Q CA 1.509 57.274 55.803 -0.063 0.000 0.840 35 Q CB -0.405 28.247 28.738 -0.142 0.000 0.898 35 Q HN 0.522 nan 8.270 nan 0.000 0.430 36 L N -0.013 121.125 121.223 -0.142 0.000 2.013 36 L HA -0.250 4.080 4.340 -0.017 0.000 0.212 36 L C 2.187 178.986 176.870 -0.120 0.000 1.073 36 L CA 1.842 56.551 54.840 -0.219 0.000 0.753 36 L CB -0.742 40.987 42.059 -0.550 0.000 0.890 36 L HN 0.203 nan 8.230 nan 0.000 0.432 37 Y N 0.168 120.371 120.300 -0.162 0.000 2.081 37 Y HA -0.335 4.207 4.550 -0.014 0.000 0.280 37 Y C 2.502 178.315 175.900 -0.145 0.000 1.163 37 Y CA 2.664 60.685 58.100 -0.132 0.000 1.135 37 Y CB -0.704 37.713 38.460 -0.073 0.000 0.970 37 Y HN 0.249 nan 8.280 nan 0.000 0.498 38 T N 0.645 115.267 114.554 0.114 0.000 2.665 38 T HA -0.216 4.124 4.350 -0.017 0.000 0.268 38 T C 1.620 176.273 174.700 -0.079 0.000 1.035 38 T CA 1.714 63.824 62.100 0.016 0.000 1.151 38 T CB -0.282 68.611 68.868 0.043 0.000 0.862 38 T HN 0.409 nan 8.240 nan 0.000 0.438 39 E N 0.911 121.069 120.200 -0.071 0.000 2.097 39 E HA -0.118 4.222 4.350 -0.017 0.000 0.196 39 E C 2.150 178.601 176.600 -0.248 0.000 1.000 39 E CA 1.190 57.539 56.400 -0.085 0.000 0.804 39 E CB -0.375 29.309 29.700 -0.027 0.000 0.740 39 E HN 0.567 nan 8.360 nan 0.000 0.454 40 M N 0.133 119.571 119.600 -0.271 0.000 2.254 40 M HA -0.093 4.377 4.480 -0.017 0.000 0.265 40 M C 2.426 178.508 176.300 -0.363 0.000 1.066 40 M CA 0.652 55.756 55.300 -0.327 0.000 1.123 40 M CB -0.069 32.346 32.600 -0.308 0.000 1.388 40 M HN -0.088 nan 8.290 nan 0.000 0.425 41 V N 0.399 120.076 119.914 -0.396 0.000 2.392 41 V HA -0.223 3.887 4.120 -0.017 0.000 0.249 41 V C 2.497 178.451 176.094 -0.234 0.000 1.059 41 V CA 2.207 64.310 62.300 -0.329 0.000 1.051 41 V CB -1.531 30.115 31.823 -0.295 0.000 0.658 41 V HN 0.640 nan 8.190 nan 0.000 0.455 42 G N -0.399 108.258 108.800 -0.239 0.000 2.403 42 G HA2 -0.160 3.790 3.960 -0.017 0.000 0.216 42 G HA3 -0.160 3.790 3.960 -0.017 0.000 0.216 42 G C 1.557 176.244 174.900 -0.354 0.000 1.154 42 G CA 0.750 45.733 45.100 -0.195 0.000 0.784 42 G HN 0.493 nan 8.290 nan 0.000 0.538 43 I N 0.764 120.947 120.570 -0.644 0.000 2.286 43 I HA -0.160 3.999 4.170 -0.017 0.000 0.248 43 I C 2.596 178.567 176.117 -0.244 0.000 1.115 43 I CA 0.906 61.867 61.300 -0.565 0.000 1.392 43 I CB -0.195 37.477 38.000 -0.547 0.000 1.065 43 I HN 0.092 nan 8.210 nan 0.000 0.418 44 N N 1.255 119.845 118.700 -0.184 0.000 2.142 44 N HA -0.163 4.567 4.740 -0.017 0.000 0.186 44 N C 1.557 177.052 175.510 -0.025 0.000 1.023 44 N CA 1.319 54.342 53.050 -0.045 0.000 0.852 44 N CB -0.262 38.192 38.487 -0.056 0.000 0.998 44 N HN 0.214 nan 8.380 nan 0.000 0.424 45 N N 0.277 118.934 118.700 -0.073 0.000 2.223 45 N HA -0.050 4.680 4.740 -0.017 0.000 0.185 45 N C 1.692 177.181 175.510 -0.035 0.000 1.016 45 N CA 0.604 53.627 53.050 -0.045 0.000 0.863 45 N CB -0.099 38.359 38.487 -0.049 0.000 0.983 45 N HN 0.389 nan 8.380 nan 0.000 0.429 46 I N 0.122 120.655 120.570 -0.062 0.000 2.333 46 I HA -0.126 4.034 4.170 -0.017 0.000 0.246 46 I C 1.905 177.953 176.117 -0.115 0.000 1.106 46 I CA 0.522 61.761 61.300 -0.103 0.000 1.411 46 I CB -0.023 37.906 38.000 -0.118 0.000 1.082 46 I HN -0.008 nan 8.210 nan 0.000 0.420 47 S N 0.748 116.413 115.700 -0.058 0.000 2.368 47 S HA -0.200 4.260 4.470 -0.017 0.000 0.225 47 S C 1.911 176.642 174.600 0.217 0.000 1.030 47 S CA 1.288 59.522 58.200 0.057 0.000 0.999 47 S CB -0.218 62.969 63.200 -0.022 0.000 0.844 47 S HN 0.327 nan 8.310 nan 0.000 0.459 48 K N 0.911 121.413 120.400 0.170 0.000 2.001 48 K HA -0.154 4.156 4.320 -0.017 0.000 0.214 48 K C 2.470 179.107 176.600 0.062 0.000 1.050 48 K CA 1.439 57.800 56.287 0.122 0.000 0.934 48 K CB -0.210 32.325 32.500 0.060 0.000 0.718 48 K HN 0.205 nan 8.250 nan 0.000 0.443 49 Q N -0.083 119.734 119.800 0.029 0.000 2.124 49 Q HA -0.163 4.166 4.340 -0.017 0.000 0.202 49 Q C 1.967 177.974 176.000 0.011 0.000 0.977 49 Q CA 1.361 57.166 55.803 0.003 0.000 0.850 49 Q CB -0.346 28.384 28.738 -0.014 0.000 0.901 49 Q HN 0.408 nan 8.270 nan 0.000 0.429 50 F N 0.559 120.445 119.950 -0.107 0.000 2.134 50 F HA -0.155 4.393 4.527 0.036 0.000 0.299 50 F C 1.955 177.763 175.800 0.014 0.000 1.097 50 F CA 0.965 58.916 58.000 -0.081 0.000 1.264 50 F CB -0.124 38.774 39.000 -0.171 0.000 1.001 50 F HN -0.050 nan 8.300 nan 0.000 0.479 51 I N -0.106 120.302 120.570 -0.270 0.000 2.163 51 I HA -0.283 3.877 4.170 -0.017 0.000 0.240 51 I C 2.177 178.153 176.117 -0.235 0.000 1.081 51 I CA 0.643 61.749 61.300 -0.323 0.000 1.353 51 I CB -0.514 37.490 38.000 0.008 0.000 1.054 51 I HN 0.162 nan 8.210 nan 0.000 0.407 52 L N 0.798 121.948 121.223 -0.121 0.000 2.137 52 L HA -0.246 4.084 4.340 -0.017 0.000 0.213 52 L C 2.128 178.932 176.870 -0.110 0.000 1.085 52 L CA 1.867 56.652 54.840 -0.092 0.000 0.760 52 L CB -0.996 41.033 42.059 -0.050 0.000 0.893 52 L HN 0.273 nan 8.230 nan 0.000 0.434 53 K N -0.980 119.333 120.400 -0.146 0.000 2.367 53 K HA 0.111 4.421 4.320 -0.017 0.000 0.194 53 K C 0.014 176.536 176.600 -0.130 0.000 1.027 53 K CA 0.152 56.379 56.287 -0.101 0.000 1.075 53 K CB 0.186 32.663 32.500 -0.039 0.000 0.845 53 K HN 0.314 nan 8.250 nan 0.000 0.529 54 N N 1.244 119.783 118.700 -0.268 0.000 2.723 54 N HA 0.079 4.809 4.740 -0.017 0.000 0.290 54 N C -2.264 173.121 175.510 -0.209 0.000 1.882 54 N CA -1.078 51.832 53.050 -0.232 0.000 0.851 54 N CB 1.204 39.520 38.487 -0.284 0.000 1.234 54 N HN -0.062 nan 8.380 nan 0.000 0.491 55 P HA -0.092 nan 4.420 nan 0.000 0.223 55 P C 0.657 177.922 177.300 -0.058 0.000 1.151 55 P CA 0.889 63.934 63.100 -0.091 0.000 0.787 55 P CB 0.483 32.145 31.700 -0.063 0.000 0.788 56 L N -1.092 120.104 121.223 -0.045 0.000 2.592 56 L HA 0.176 4.505 4.340 -0.017 0.000 0.227 56 L C 0.327 177.190 176.870 -0.012 0.000 1.127 56 L CA -0.225 54.601 54.840 -0.023 0.000 0.884 56 L CB -0.725 41.326 42.059 -0.013 0.000 1.065 56 L HN -0.175 nan 8.230 nan 0.000 0.457 57 D N 1.791 122.181 120.400 -0.017 0.000 2.488 57 D HA 0.053 4.683 4.640 -0.017 0.000 0.238 57 D C 0.069 176.378 176.300 0.015 0.000 1.138 57 D CA 0.177 54.187 54.000 0.017 0.000 0.873 57 D CB 0.734 41.566 40.800 0.054 0.000 1.183 57 D HN 0.182 nan 8.370 nan 0.000 0.458 58 D N 0.882 121.295 120.400 0.020 0.000 2.398 58 D HA 0.031 4.661 4.640 -0.017 0.000 0.247 58 D C 0.771 177.076 176.300 0.008 0.000 1.227 58 D CA -0.390 53.615 54.000 0.009 0.000 0.980 58 D CB 0.502 41.304 40.800 0.003 0.000 1.106 58 D HN 0.015 nan 8.370 nan 0.000 0.493 59 N N -0.470 118.223 118.700 -0.011 0.000 2.188 59 N HA -0.176 4.554 4.740 -0.017 0.000 0.184 59 N C 1.516 176.989 175.510 -0.062 0.000 1.018 59 N CA 0.927 53.955 53.050 -0.036 0.000 0.858 59 N CB -0.354 38.103 38.487 -0.049 0.000 0.989 59 N HN 0.640 nan 8.380 nan 0.000 0.426 60 Q N 0.241 120.013 119.800 -0.046 0.000 2.061 60 Q HA -0.109 4.221 4.340 -0.017 0.000 0.204 60 Q C 1.397 177.380 176.000 -0.028 0.000 0.984 60 Q CA 1.865 57.638 55.803 -0.049 0.000 0.846 60 Q CB -0.003 28.717 28.738 -0.029 0.000 0.902 60 Q HN 0.293 nan 8.270 nan 0.000 0.421 61 T N 1.325 115.886 114.554 0.011 0.000 2.812 61 T HA -0.078 4.262 4.350 -0.017 0.000 0.264 61 T C 1.797 176.573 174.700 0.126 0.000 1.042 61 T CA 1.019 63.152 62.100 0.055 0.000 1.140 61 T CB -0.086 68.826 68.868 0.074 0.000 0.870 61 T HN 0.231 nan 8.240 nan 0.000 0.445 62 I N 1.769 122.436 120.570 0.162 0.000 2.151 62 I HA -0.199 3.960 4.170 -0.017 0.000 0.243 62 I C 2.433 178.652 176.117 0.169 0.000 1.080 62 I CA 1.631 63.101 61.300 0.283 0.000 1.339 62 I CB -1.026 37.086 38.000 0.186 0.000 1.039 62 I HN 0.303 nan 8.210 nan 0.000 0.409 63 K N 1.087 121.478 120.400 -0.015 0.000 2.057 63 K HA -0.181 4.129 4.320 -0.017 0.000 0.207 63 K C 2.365 178.963 176.600 -0.003 0.000 1.049 63 K CA 2.049 58.267 56.287 -0.116 0.000 0.931 63 K CB -0.004 32.289 32.500 -0.344 0.000 0.714 63 K HN 0.372 nan 8.250 nan 0.000 0.440 64 S N 0.022 115.703 115.700 -0.032 0.000 2.425 64 S HA -0.025 4.435 4.470 -0.017 0.000 0.225 64 S C 1.729 176.250 174.600 -0.133 0.000 1.024 64 S CA 0.533 58.697 58.200 -0.060 0.000 0.951 64 S CB -0.039 63.125 63.200 -0.060 0.000 0.796 64 S HN 0.280 nan 8.310 nan 0.000 0.498 65 K N 0.967 121.278 120.400 -0.147 0.000 2.057 65 K HA 0.138 4.448 4.320 -0.017 0.000 0.206 65 K C 2.099 178.447 176.600 -0.419 0.000 1.050 65 K CA 1.254 57.306 56.287 -0.391 0.000 0.935 65 K CB -0.473 31.778 32.500 -0.415 0.000 0.715 65 K HN 0.353 nan 8.250 nan 0.000 0.439 66 L N 1.190 122.326 121.223 -0.146 0.000 2.079 66 L HA -0.226 4.104 4.340 -0.017 0.000 0.210 66 L C 2.140 178.972 176.870 -0.064 0.000 1.081 66 L CA 1.459 56.279 54.840 -0.032 0.000 0.752 66 L CB -0.356 41.759 42.059 0.093 0.000 0.896 66 L HN 0.262 nan 8.230 nan 0.000 0.433 67 E N -0.609 119.556 120.200 -0.059 0.000 2.150 67 E HA -0.238 4.101 4.350 -0.017 0.000 0.193 67 E C 2.160 178.683 176.600 -0.128 0.000 0.985 67 E CA 0.656 57.016 56.400 -0.067 0.000 0.814 67 E CB 0.036 29.719 29.700 -0.029 0.000 0.752 67 E HN 0.236 nan 8.360 nan 0.000 0.466 68 R N 0.554 120.905 120.500 -0.249 0.000 2.062 68 R HA -0.111 4.219 4.340 -0.017 0.000 0.229 68 R C 1.773 177.886 176.300 -0.313 0.000 1.128 68 R CA 1.397 57.291 56.100 -0.343 0.000 0.960 68 R CB -0.537 29.445 30.300 -0.530 0.000 0.855 68 R HN 0.059 nan 8.270 nan 0.000 0.432 69 F N -0.197 119.667 119.950 -0.143 0.000 2.126 69 F HA -0.128 4.388 4.527 -0.018 0.000 0.299 69 F C 2.303 178.079 175.800 -0.039 0.000 1.096 69 F CA 1.166 59.110 58.000 -0.095 0.000 1.255 69 F CB -0.800 38.108 39.000 -0.152 0.000 0.997 69 F HN -0.135 nan 8.300 nan 0.000 0.479 70 V N -0.349 119.608 119.914 0.073 0.000 2.453 70 V HA -0.210 3.900 4.120 -0.017 0.000 0.247 70 V C 2.260 178.373 176.094 0.031 0.000 1.048 70 V CA 1.955 64.261 62.300 0.010 0.000 1.049 70 V CB -0.948 30.831 31.823 -0.072 0.000 0.672 70 V HN 0.460 nan 8.190 nan 0.000 0.457 71 S N 0.330 116.034 115.700 0.007 0.000 2.470 71 S HA 0.051 4.511 4.470 -0.017 0.000 0.225 71 S C 1.909 176.531 174.600 0.037 0.000 1.006 71 S CA 0.830 59.039 58.200 0.014 0.000 0.934 71 S CB -0.051 63.140 63.200 -0.015 0.000 0.778 71 S HN 0.517 nan 8.310 nan 0.000 0.517 72 G N -0.190 108.634 108.800 0.040 0.000 2.603 72 G HA2 0.068 4.018 3.960 -0.017 0.000 0.214 72 G HA3 0.068 4.018 3.960 -0.017 0.000 0.214 72 G C 0.231 175.186 174.900 0.091 0.000 1.140 72 G CA -0.435 44.690 45.100 0.041 0.000 0.800 72 G HN 0.542 nan 8.290 nan 0.000 0.533 73 Y N 2.452 122.768 120.300 0.026 0.000 2.805 73 Y HA 0.153 4.693 4.550 -0.016 0.000 0.331 73 Y C 0.120 176.027 175.900 0.013 0.000 1.241 73 Y CA -0.141 57.976 58.100 0.028 0.000 1.546 73 Y CB 0.596 39.070 38.460 0.022 0.000 1.248 73 Y HN -0.172 nan 8.280 nan 0.000 0.559 74 K N 8.684 128.876 120.400 -0.345 0.000 2.267 74 K HA 0.212 4.522 4.320 -0.017 0.000 0.282 74 K C -0.312 176.205 176.600 -0.138 0.000 1.078 74 K CA 0.030 56.211 56.287 -0.177 0.000 0.903 74 K CB 0.684 33.076 32.500 -0.180 0.000 1.111 74 K HN 0.814 nan 8.250 nan 0.000 0.475 75 M N 1.162 120.803 119.600 0.069 0.000 2.245 75 M HA 0.139 4.609 4.480 -0.017 0.000 0.292 75 M C 0.849 177.175 176.300 0.044 0.000 1.176 75 M CA -0.681 54.692 55.300 0.121 0.000 1.035 75 M CB 0.386 33.075 32.600 0.148 0.000 1.440 75 M HN 0.420 nan 8.290 nan 0.000 0.494 76 N N 1.693 120.414 118.700 0.035 0.000 2.359 76 N HA -0.015 4.715 4.740 -0.017 0.000 0.261 76 N C -2.070 173.452 175.510 0.019 0.000 1.267 76 N CA -0.840 52.215 53.050 0.008 0.000 0.864 76 N CB 0.709 39.182 38.487 -0.024 0.000 1.063 76 N HN 0.237 nan 8.380 nan 0.000 0.474 77 P HA -0.140 nan 4.420 nan 0.000 0.218 77 P C 0.814 178.149 177.300 0.059 0.000 1.148 77 P CA 1.575 64.700 63.100 0.041 0.000 0.822 77 P CB 0.279 32.002 31.700 0.038 0.000 0.784 78 K N -1.113 119.316 120.400 0.050 0.000 2.057 78 K HA -0.123 4.187 4.320 -0.017 0.000 0.207 78 K C 1.775 178.411 176.600 0.059 0.000 1.049 78 K CA 1.223 57.568 56.287 0.096 0.000 0.931 78 K CB -0.566 31.994 32.500 0.100 0.000 0.714 78 K HN 0.095 nan 8.250 nan 0.000 0.440 79 I N 1.193 121.738 120.570 -0.042 0.000 2.233 79 I HA -0.160 3.999 4.170 -0.017 0.000 0.243 79 I C 2.375 178.601 176.117 0.182 0.000 1.093 79 I CA 1.048 62.393 61.300 0.075 0.000 1.380 79 I CB -1.128 36.884 38.000 0.019 0.000 1.067 79 I HN 0.063 nan 8.210 nan 0.000 0.413 80 A N 0.653 123.543 122.820 0.117 0.000 2.024 80 A HA -0.226 4.084 4.320 -0.017 0.000 0.220 80 A C 2.077 179.725 177.584 0.106 0.000 1.164 80 A CA 1.883 53.991 52.037 0.117 0.000 0.643 80 A CB -0.896 18.154 19.000 0.084 0.000 0.806 80 A HN 0.691 nan 8.150 nan 0.000 0.451 81 E N -1.339 118.919 120.200 0.097 0.000 2.479 81 E HA 0.033 4.373 4.350 -0.017 0.000 0.193 81 E C 0.988 177.615 176.600 0.045 0.000 1.049 81 E CA 0.294 56.738 56.400 0.072 0.000 0.870 81 E CB 0.120 29.863 29.700 0.071 0.000 0.944 81 E HN 0.421 nan 8.360 nan 0.000 0.492 82 K N -0.102 120.310 120.400 0.020 0.000 2.425 82 K HA 0.171 4.481 4.320 -0.017 0.000 0.201 82 K C -0.449 175.915 176.600 -0.393 0.000 1.128 82 K CA 0.185 56.369 56.287 -0.172 0.000 1.000 82 K CB 0.776 33.182 32.500 -0.157 0.000 0.961 82 K HN 0.110 nan 8.250 nan 0.000 0.555 83 Y N 0.592 120.984 120.300 0.153 0.000 2.499 83 Y HA 0.359 4.899 4.550 -0.016 0.000 0.347 83 Y C 0.033 175.983 175.900 0.084 0.000 0.987 83 Y CA -1.205 56.968 58.100 0.122 0.000 1.044 83 Y CB 1.435 39.960 38.460 0.109 0.000 1.245 83 Y HN -0.196 nan 8.280 nan 0.000 0.461 84 N N 1.328 120.171 118.700 0.237 0.000 2.408 84 N HA 0.472 5.202 4.740 -0.017 0.000 0.280 84 N C -1.432 174.159 175.510 0.134 0.000 1.002 84 N CA -0.353 52.786 53.050 0.148 0.000 0.907 84 N CB 2.308 40.862 38.487 0.111 0.000 1.161 84 N HN 0.289 nan 8.380 nan 0.000 0.488 85 V N 1.619 121.588 119.914 0.091 0.000 2.459 85 V HA 0.508 4.618 4.120 -0.017 0.000 0.295 85 V C 0.132 176.239 176.094 0.021 0.000 1.029 85 V CA -0.524 61.809 62.300 0.054 0.000 0.874 85 V CB 1.458 33.291 31.823 0.017 0.000 0.985 85 V HN 0.806 nan 8.190 nan 0.000 0.438 86 S N 3.614 119.324 115.700 0.016 0.000 2.632 86 S HA 0.818 5.278 4.470 -0.017 0.000 0.289 86 S C -0.950 173.508 174.600 -0.237 0.000 1.115 86 S CA -0.827 57.313 58.200 -0.100 0.000 0.889 86 S CB 2.067 65.223 63.200 -0.073 0.000 1.116 86 S HN 0.649 nan 8.310 nan 0.000 0.486 87 V N 2.222 121.866 119.914 -0.450 0.000 2.513 87 V HA 0.630 4.740 4.120 -0.017 0.000 0.299 87 V C -1.354 174.203 176.094 -0.894 0.000 1.035 87 V CA -0.306 61.693 62.300 -0.500 0.000 0.889 87 V CB 1.367 32.962 31.823 -0.381 0.000 0.988 87 V HN 1.049 nan 8.190 nan 0.000 0.440 88 H N 5.308 124.093 119.070 -0.474 0.000 2.865 88 H HA 0.522 5.067 4.556 -0.018 0.000 0.372 88 H C -1.720 173.158 175.328 -0.751 0.000 1.173 88 H CA -0.432 55.342 56.048 -0.457 0.000 1.147 88 H CB 2.043 31.763 29.762 -0.071 0.000 1.805 88 H HN 0.578 nan 8.280 nan 0.000 0.553 89 F N 0.351 120.433 119.950 0.220 0.000 2.553 89 F HA 0.171 4.678 4.527 -0.033 0.000 0.335 89 F C 1.204 177.053 175.800 0.083 0.000 1.148 89 F CA -0.678 57.406 58.000 0.141 0.000 0.963 89 F CB 1.396 40.465 39.000 0.115 0.000 1.217 89 F HN 0.239 nan 8.300 nan 0.000 0.441 90 V N 1.537 121.546 119.914 0.159 0.000 2.568 90 V HA -0.201 3.909 4.120 -0.017 0.000 0.253 90 V C 0.454 176.604 176.094 0.094 0.000 1.072 90 V CA 1.641 63.980 62.300 0.064 0.000 1.084 90 V CB -0.649 31.165 31.823 -0.015 0.000 0.676 90 V HN 0.754 nan 8.190 nan 0.000 0.469 91 N N -0.747 118.040 118.700 0.145 0.000 2.572 91 N HA 0.194 4.924 4.740 -0.017 0.000 0.287 91 N C 0.129 175.701 175.510 0.104 0.000 1.136 91 N CA -0.391 52.720 53.050 0.101 0.000 0.900 91 N CB 1.473 39.998 38.487 0.063 0.000 1.484 91 N HN -0.040 nan 8.380 nan 0.000 0.526 92 K N 1.074 121.510 120.400 0.060 0.000 2.439 92 K HA -0.060 4.250 4.320 -0.017 0.000 0.197 92 K C 0.737 177.298 176.600 -0.065 0.000 1.041 92 K CA 1.053 57.317 56.287 -0.038 0.000 0.970 92 K CB 0.312 32.785 32.500 -0.045 0.000 0.773 92 K HN 0.664 nan 8.250 nan 0.000 0.479 93 E N 0.103 120.293 120.200 -0.016 0.000 2.479 93 E HA 0.004 4.343 4.350 -0.017 0.000 0.193 93 E C -0.097 176.501 176.600 -0.004 0.000 1.049 93 E CA 0.289 56.679 56.400 -0.018 0.000 0.870 93 E CB 0.318 30.014 29.700 -0.007 0.000 0.944 93 E HN -0.063 nan 8.360 nan 0.000 0.492 94 K N 1.490 121.900 120.400 0.016 0.000 3.146 94 K HA 0.170 4.480 4.320 -0.017 0.000 0.168 94 K C -2.189 174.467 176.600 0.094 0.000 1.075 94 K CA -1.437 54.876 56.287 0.043 0.000 0.843 94 K CB 1.477 34.006 32.500 0.047 0.000 1.002 94 K HN -0.006 nan 8.250 nan 0.000 0.597 95 P HA -0.123 nan 4.420 nan 0.000 0.231 95 P C 0.590 178.114 177.300 0.374 0.000 1.158 95 P CA 0.679 63.844 63.100 0.108 0.000 0.763 95 P CB 0.228 31.819 31.700 -0.181 0.000 0.805 96 R N -0.060 120.586 120.500 0.244 0.000 2.236 96 R HA 0.180 4.510 4.340 -0.017 0.000 0.208 96 R C 1.031 177.416 176.300 0.142 0.000 1.036 96 R CA 0.323 56.571 56.100 0.247 0.000 1.001 96 R CB -0.061 30.312 30.300 0.121 0.000 0.896 96 R HN 0.076 nan 8.270 nan 0.000 0.464 97 A N 1.604 124.505 122.820 0.134 0.000 2.650 97 A HA 0.305 4.615 4.320 -0.017 0.000 0.320 97 A C -0.702 176.948 177.584 0.109 0.000 1.466 97 A CA -0.568 51.482 52.037 0.022 0.000 1.099 97 A CB -0.381 18.646 19.000 0.046 0.000 1.136 97 A HN 0.270 nan 8.150 nan 0.000 0.532 98 Y N 0.354 120.731 120.300 0.128 0.000 2.686 98 Y HA 0.859 5.387 4.550 -0.037 0.000 0.330 98 Y C 0.115 176.015 175.900 -0.001 0.000 1.082 98 Y CA -1.319 56.779 58.100 -0.003 0.000 1.158 98 Y CB 0.905 39.322 38.460 -0.072 0.000 1.333 98 Y HN 0.561 nan 8.280 nan 0.000 0.519 99 S N 0.515 116.383 115.700 0.280 0.000 2.618 99 S HA 0.821 5.281 4.470 -0.017 0.000 0.277 99 S C -1.809 173.020 174.600 0.381 0.000 1.138 99 S CA -0.970 57.454 58.200 0.374 0.000 0.844 99 S CB 1.545 64.990 63.200 0.408 0.000 1.127 99 S HN 0.798 nan 8.310 nan 0.000 0.474 100 L N 1.471 122.923 121.223 0.382 0.000 2.365 100 L HA 0.773 5.102 4.340 -0.017 0.000 0.273 100 L C -1.173 175.860 176.870 0.272 0.000 1.000 100 L CA -1.052 53.927 54.840 0.231 0.000 0.819 100 L CB 2.093 44.213 42.059 0.102 0.000 1.284 100 L HN 0.551 nan 8.230 nan 0.000 0.418 101 V N 1.274 121.321 119.914 0.223 0.000 2.540 101 V HA 0.740 4.850 4.120 -0.017 0.000 0.302 101 V C 0.222 176.384 176.094 0.114 0.000 1.035 101 V CA -0.449 61.950 62.300 0.166 0.000 0.873 101 V CB 1.867 33.754 31.823 0.107 0.000 0.992 101 V HN 0.876 nan 8.190 nan 0.000 0.428 102 G N 2.949 111.802 108.800 0.089 0.000 2.544 102 G HA2 0.666 4.616 3.960 -0.017 0.000 0.313 102 G HA3 0.666 4.616 3.960 -0.017 0.000 0.313 102 G C -1.590 173.372 174.900 0.103 0.000 1.316 102 G CA -0.498 44.637 45.100 0.059 0.000 0.944 102 G HN 0.575 nan 8.290 nan 0.000 0.489 103 V N 3.892 123.925 119.914 0.198 0.000 2.851 103 V HA 0.479 4.589 4.120 -0.017 0.000 0.307 103 V C -2.357 173.963 176.094 0.377 0.000 1.129 103 V CA -1.538 60.912 62.300 0.250 0.000 0.932 103 V CB 3.395 35.308 31.823 0.149 0.000 1.024 103 V HN 0.611 nan 8.190 nan 0.000 0.426 104 P HA 0.163 nan 4.420 nan 0.000 0.268 104 P C -0.800 176.570 177.300 0.117 0.000 1.208 104 P CA -0.116 63.130 63.100 0.242 0.000 0.777 104 P CB 0.396 32.240 31.700 0.240 0.000 0.875 105 K N 0.627 121.045 120.400 0.030 0.000 2.295 105 K HA 0.189 4.498 4.320 -0.017 0.000 0.270 105 K C 0.391 176.995 176.600 0.008 0.000 1.011 105 K CA -0.197 56.104 56.287 0.023 0.000 0.953 105 K CB -0.018 32.481 32.500 -0.002 0.000 0.956 105 K HN 0.497 nan 8.250 nan 0.000 0.477 106 T N -0.684 113.878 114.554 0.014 0.000 2.871 106 T HA 0.235 4.575 4.350 -0.017 0.000 0.296 106 T C 1.129 175.817 174.700 -0.020 0.000 0.998 106 T CA 0.197 62.299 62.100 0.004 0.000 1.162 106 T CB 0.551 69.425 68.868 0.010 0.000 0.947 106 T HN 0.872 nan 8.240 nan 0.000 0.536 107 G N 1.940 110.721 108.800 -0.031 0.000 2.253 107 G HA2 -0.277 3.673 3.960 -0.017 0.000 0.209 107 G HA3 -0.277 3.673 3.960 -0.017 0.000 0.209 107 G C 0.858 175.704 174.900 -0.090 0.000 0.997 107 G CA 0.424 45.494 45.100 -0.049 0.000 0.640 107 G HN 1.045 nan 8.290 nan 0.000 0.496 108 T N 0.412 114.885 114.554 -0.135 0.000 3.081 108 T HA 0.421 4.761 4.350 -0.017 0.000 0.250 108 T C 1.930 176.447 174.700 -0.305 0.000 1.100 108 T CA 1.959 63.903 62.100 -0.260 0.000 1.038 108 T CB -0.703 67.938 68.868 -0.379 0.000 0.962 108 T HN 2.143 nan 8.240 nan 0.000 0.516 109 G N 0.903 109.619 108.800 -0.139 0.000 2.221 109 G HA2 -0.229 3.721 3.960 -0.017 0.000 0.265 109 G HA3 -0.229 3.721 3.960 -0.017 0.000 0.265 109 G C -0.243 174.696 174.900 0.066 0.000 1.041 109 G CA 0.208 45.280 45.100 -0.047 0.000 0.807 109 G HN 0.513 nan 8.290 nan 0.000 0.502 110 Y N -0.353 119.958 120.300 0.018 0.000 2.403 110 Y HA 0.616 5.156 4.550 -0.017 0.000 0.323 110 Y C 1.698 177.645 175.900 0.079 0.000 1.226 110 Y CA -0.535 57.597 58.100 0.053 0.000 1.235 110 Y CB 1.847 40.333 38.460 0.044 0.000 1.248 110 Y HN 0.297 nan 8.280 nan 0.000 0.489 111 T N -3.126 111.600 114.554 0.287 0.000 3.105 111 T HA 0.273 4.613 4.350 -0.017 0.000 0.257 111 T C 0.312 175.120 174.700 0.181 0.000 0.949 111 T CA -0.215 62.000 62.100 0.191 0.000 0.959 111 T CB -0.350 68.599 68.868 0.135 0.000 1.205 111 T HN 0.272 nan 8.240 nan 0.000 0.496 112 L N 2.875 124.196 121.223 0.163 0.000 2.514 112 L HA 0.462 4.792 4.340 -0.017 0.000 0.280 112 L C 0.144 177.116 176.870 0.170 0.000 1.223 112 L CA -0.062 54.855 54.840 0.127 0.000 0.864 112 L CB 0.428 42.530 42.059 0.072 0.000 1.118 112 L HN 0.266 nan 8.230 nan 0.000 0.494 113 S N 1.335 117.109 115.700 0.124 0.000 2.806 113 S HA 0.827 5.287 4.470 -0.017 0.000 0.306 113 S C -0.872 173.788 174.600 0.100 0.000 1.167 113 S CA -0.622 57.646 58.200 0.114 0.000 0.847 113 S CB 2.562 65.841 63.200 0.132 0.000 1.216 113 S HN 0.295 nan 8.310 nan 0.000 0.532 114 V N 1.889 121.870 119.914 0.112 0.000 3.048 114 V HA 0.693 4.803 4.120 -0.017 0.000 0.303 114 V C -1.730 174.499 176.094 0.226 0.000 1.214 114 V CA -0.683 61.709 62.300 0.154 0.000 0.984 114 V CB 2.110 33.981 31.823 0.081 0.000 1.054 114 V HN 0.963 nan 8.190 nan 0.000 0.430 115 W N 5.092 126.450 121.300 0.097 0.000 3.107 115 W HA 0.874 5.520 4.660 -0.025 0.000 0.331 115 W C -1.664 174.951 176.519 0.161 0.000 1.204 115 W CA -1.105 56.281 57.345 0.069 0.000 1.184 115 W CB 1.850 31.290 29.460 -0.033 0.000 1.421 115 W HN 0.758 nan 8.180 nan 0.000 0.544 116 M N 2.403 122.139 119.600 0.227 0.000 2.622 116 M HA 0.504 4.973 4.480 -0.017 0.000 0.276 116 M C -1.601 174.853 176.300 0.256 0.000 1.265 116 M CA -0.868 54.410 55.300 -0.037 0.000 0.850 116 M CB 2.042 34.511 32.600 -0.218 0.000 1.720 116 M HN 0.232 nan 8.290 nan 0.000 0.465 117 N N 1.079 119.842 118.700 0.105 0.000 2.524 117 N HA 0.278 5.007 4.740 -0.017 0.000 0.283 117 N C 0.858 176.321 175.510 -0.077 0.000 1.142 117 N CA 0.194 53.311 53.050 0.112 0.000 0.984 117 N CB 1.870 40.401 38.487 0.073 0.000 1.155 117 N HN 0.901 nan 8.380 nan 0.000 0.467 118 S N 0.229 115.718 115.700 -0.351 0.000 2.420 118 S HA -0.143 4.317 4.470 -0.017 0.000 0.237 118 S C 1.670 176.102 174.600 -0.280 0.000 1.023 118 S CA 1.081 58.865 58.200 -0.693 0.000 0.991 118 S CB -0.377 62.093 63.200 -1.217 0.000 0.792 118 S HN 0.337 nan 8.310 nan 0.000 0.488 119 V N 1.296 121.110 119.914 -0.168 0.000 2.427 119 V HA 0.213 4.323 4.120 -0.017 0.000 0.248 119 V C 2.300 178.347 176.094 -0.079 0.000 1.051 119 V CA 1.559 63.803 62.300 -0.093 0.000 1.048 119 V CB -0.932 30.862 31.823 -0.048 0.000 0.666 119 V HN 0.837 nan 8.190 nan 0.000 0.456 120 G N -0.891 107.856 108.800 -0.089 0.000 2.705 120 G HA2 -0.145 3.805 3.960 -0.017 0.000 0.193 120 G HA3 -0.145 3.805 3.960 -0.017 0.000 0.193 120 G C -0.264 174.551 174.900 -0.141 0.000 1.015 120 G CA -0.127 44.909 45.100 -0.107 0.000 0.743 120 G HN 0.461 nan 8.290 nan 0.000 0.476 121 D N 1.475 121.800 120.400 -0.125 0.000 2.571 121 D HA 0.457 5.087 4.640 -0.017 0.000 0.231 121 D C 0.750 176.848 176.300 -0.336 0.000 1.133 121 D CA 1.799 55.676 54.000 -0.206 0.000 0.862 121 D CB 1.036 41.787 40.800 -0.083 0.000 1.179 121 D HN 0.713 nan 8.370 nan 0.000 0.474 122 G N 0.594 109.112 108.800 -0.471 0.000 2.659 122 G HA2 0.592 4.542 3.960 -0.017 0.000 0.296 122 G HA3 0.592 4.542 3.960 -0.017 0.000 0.296 122 G C -1.798 172.777 174.900 -0.543 0.000 1.369 122 G CA -0.685 44.191 45.100 -0.374 0.000 0.937 122 G HN 0.320 nan 8.290 nan 0.000 0.485 123 Y N 0.067 120.238 120.300 -0.216 0.000 2.441 123 Y HA 0.444 4.982 4.550 -0.020 0.000 0.334 123 Y C 0.215 176.116 175.900 0.003 0.000 1.061 123 Y CA -0.913 57.074 58.100 -0.188 0.000 1.032 123 Y CB 2.584 40.758 38.460 -0.476 0.000 1.266 123 Y HN 0.294 nan 8.280 nan 0.000 0.441 124 K N 2.503 123.010 120.400 0.179 0.000 2.156 124 K HA 0.738 5.048 4.320 -0.017 0.000 0.271 124 K C -1.192 175.502 176.600 0.157 0.000 0.995 124 K CA -0.463 55.910 56.287 0.143 0.000 0.890 124 K CB 1.206 33.727 32.500 0.035 0.000 1.073 124 K HN 0.597 nan 8.250 nan 0.000 0.454 125 c N 1.214 119.904 118.600 0.151 0.000 2.707 125 c HA 0.396 4.956 4.570 -0.017 0.000 0.313 125 c C 1.432 175.587 174.090 0.108 0.000 1.209 125 c CA -0.797 55.624 56.329 0.153 0.000 1.635 125 c CB 1.512 44.139 42.510 0.194 0.000 2.206 125 c HN 0.958 nan 8.230 nan 0.000 0.485 126 R N 0.276 120.832 120.500 0.093 0.000 2.280 126 R HA 0.128 4.458 4.340 -0.017 0.000 0.195 126 R C -0.566 175.781 176.300 0.078 0.000 0.935 126 R CA 0.775 56.920 56.100 0.075 0.000 1.033 126 R CB 0.157 30.492 30.300 0.059 0.000 0.964 126 R HN 0.975 nan 8.270 nan 0.000 0.489 127 D N -4.087 116.362 120.400 0.081 0.000 2.623 127 D HA 0.227 4.857 4.640 -0.017 0.000 0.241 127 D C -0.123 176.221 176.300 0.072 0.000 1.241 127 D CA -0.515 53.531 54.000 0.077 0.000 0.788 127 D CB 0.959 41.793 40.800 0.056 0.000 1.413 127 D HN -0.153 nan 8.370 nan 0.000 0.429 128 A N 0.929 123.793 122.820 0.073 0.000 1.972 128 A HA 0.111 4.421 4.320 -0.017 0.000 0.219 128 A C 2.188 179.777 177.584 0.008 0.000 1.169 128 A CA 1.998 54.069 52.037 0.057 0.000 0.635 128 A CB -1.154 17.888 19.000 0.070 0.000 0.810 128 A HN 0.761 nan 8.150 nan 0.000 0.446 129 A N -0.731 122.091 122.820 0.004 0.000 1.972 129 A HA -0.047 4.263 4.320 -0.017 0.000 0.219 129 A C 2.414 179.965 177.584 -0.055 0.000 1.169 129 A CA 1.995 54.015 52.037 -0.027 0.000 0.635 129 A CB -0.671 18.320 19.000 -0.015 0.000 0.810 129 A HN 0.440 nan 8.150 nan 0.000 0.446 130 S N -0.428 115.256 115.700 -0.027 0.000 2.387 130 S HA 0.073 4.533 4.470 -0.017 0.000 0.226 130 S C 2.305 176.852 174.600 -0.089 0.000 1.026 130 S CA 0.944 59.122 58.200 -0.036 0.000 0.972 130 S CB -0.339 62.875 63.200 0.024 0.000 0.814 130 S HN 0.772 nan 8.310 nan 0.000 0.477 131 A N 2.083 124.880 122.820 -0.039 0.000 1.898 131 A HA -0.081 4.229 4.320 -0.017 0.000 0.216 131 A C 2.115 179.469 177.584 -0.385 0.000 1.181 131 A CA 1.110 53.115 52.037 -0.053 0.000 0.620 131 A CB -0.413 18.636 19.000 0.083 0.000 0.819 131 A HN 0.395 nan 8.150 nan 0.000 0.442 132 R N -0.569 119.752 120.500 -0.299 0.000 2.115 132 R HA -0.029 4.301 4.340 -0.017 0.000 0.230 132 R C 2.219 178.237 176.300 -0.470 0.000 1.111 132 R CA 1.082 56.945 56.100 -0.395 0.000 0.976 132 R CB -0.376 29.796 30.300 -0.212 0.000 0.870 132 R HN 0.493 nan 8.270 nan 0.000 0.445 133 A N 0.148 122.757 122.820 -0.351 0.000 2.167 133 A HA -0.071 4.239 4.320 -0.017 0.000 0.214 133 A C -0.249 177.093 177.584 -0.403 0.000 1.151 133 A CA 0.575 52.443 52.037 -0.283 0.000 0.735 133 A CB -0.374 18.522 19.000 -0.174 0.000 0.802 133 A HN 0.559 nan 8.150 nan 0.000 0.467 134 H N -3.085 115.494 119.070 -0.819 0.000 2.882 134 H HA -0.119 4.427 4.556 -0.015 0.000 0.314 134 H C -0.415 174.425 175.328 -0.813 0.000 1.270 134 H CA 0.225 55.251 56.048 -1.702 0.000 1.165 134 H CB -1.949 26.835 29.762 -1.630 0.000 1.436 134 H HN 0.385 nan 8.280 nan 0.000 0.431 135 L N 1.068 122.129 121.223 -0.269 0.000 2.426 135 L HA 0.088 4.418 4.340 -0.017 0.000 0.271 135 L C 1.321 178.190 176.870 -0.001 0.000 1.169 135 L CA 0.749 55.546 54.840 -0.072 0.000 0.836 135 L CB 0.701 42.748 42.059 -0.021 0.000 1.112 135 L HN 0.354 nan 8.230 nan 0.000 0.465 136 E N 0.715 120.902 120.200 -0.023 0.000 2.498 136 E HA 0.101 4.441 4.350 -0.017 0.000 0.203 136 E C -0.241 176.426 176.600 0.111 0.000 1.013 136 E CA 0.117 56.513 56.400 -0.006 0.000 0.927 136 E CB 0.383 30.126 29.700 0.071 0.000 1.012 136 E HN 0.763 nan 8.360 nan 0.000 0.482 137 T N -0.636 113.964 114.554 0.077 0.000 2.932 137 T HA 0.627 4.967 4.350 -0.017 0.000 0.289 137 T C -0.669 174.076 174.700 0.076 0.000 1.039 137 T CA -0.956 61.190 62.100 0.077 0.000 1.024 137 T CB 2.182 71.079 68.868 0.049 0.000 1.090 137 T HN -0.021 nan 8.240 nan 0.000 0.496 138 L N 1.961 123.224 121.223 0.066 0.000 2.439 138 L HA 0.763 5.093 4.340 -0.017 0.000 0.270 138 L C -0.794 176.099 176.870 0.039 0.000 0.972 138 L CA -0.016 54.857 54.840 0.055 0.000 0.836 138 L CB 1.779 43.875 42.059 0.061 0.000 1.255 138 L HN 1.177 nan 8.230 nan 0.000 0.404 139 S N 1.426 117.145 115.700 0.032 0.000 2.550 139 S HA 0.630 5.090 4.470 -0.017 0.000 0.270 139 S C -0.134 174.479 174.600 0.022 0.000 1.145 139 S CA -0.137 58.078 58.200 0.024 0.000 0.852 139 S CB 1.484 64.696 63.200 0.021 0.000 1.119 139 S HN 0.898 nan 8.310 nan 0.000 0.465 140 S N 1.759 117.470 115.700 0.018 0.000 3.486 140 S HA -0.135 4.324 4.470 -0.017 0.000 0.371 140 S C 0.097 174.709 174.600 0.020 0.000 1.001 140 S CA 1.170 59.381 58.200 0.017 0.000 1.164 140 S CB -1.862 61.347 63.200 0.015 0.000 0.911 140 S HN 0.993 nan 8.310 nan 0.000 0.472 141 D N -3.049 117.365 120.400 0.023 0.000 3.006 141 D HA -0.154 4.475 4.640 -0.017 0.000 0.205 141 D C -0.120 176.199 176.300 0.032 0.000 1.075 141 D CA 1.321 55.337 54.000 0.027 0.000 1.000 141 D CB -1.436 39.379 40.800 0.025 0.000 1.097 141 D HN 0.557 nan 8.370 nan 0.000 0.426 142 V N -0.430 119.503 119.914 0.032 0.000 2.495 142 V HA 0.836 4.946 4.120 -0.017 0.000 0.298 142 V C 1.004 177.121 176.094 0.040 0.000 1.031 142 V CA 0.362 62.682 62.300 0.034 0.000 0.871 142 V CB 1.611 33.449 31.823 0.025 0.000 0.988 142 V HN 0.537 nan 8.190 nan 0.000 0.432 143 G N 3.239 112.068 108.800 0.048 0.000 2.384 143 G HA2 -0.014 3.936 3.960 -0.017 0.000 0.204 143 G HA3 -0.014 3.936 3.960 -0.017 0.000 0.204 143 G C -0.783 174.174 174.900 0.096 0.000 1.237 143 G CA -0.196 44.941 45.100 0.061 0.000 1.060 143 G HN 0.953 nan 8.290 nan 0.000 0.514 144 c N 0.508 119.184 118.600 0.126 0.000 2.712 144 c HA 0.821 5.381 4.570 -0.017 0.000 0.308 144 c C -0.173 174.049 174.090 0.220 0.000 1.201 144 c CA -0.409 56.037 56.329 0.195 0.000 1.554 144 c CB 1.164 43.842 42.510 0.281 0.000 2.117 144 c HN 0.991 nan 8.230 nan 0.000 0.480 145 E N 1.287 121.620 120.200 0.223 0.000 2.266 145 E HA 0.692 5.032 4.350 -0.017 0.000 0.268 145 E C -0.584 176.126 176.600 0.184 0.000 0.879 145 E CA -0.590 55.935 56.400 0.210 0.000 0.762 145 E CB 1.587 31.335 29.700 0.081 0.000 1.199 145 E HN 0.803 nan 8.360 nan 0.000 0.422 146 A N 3.390 126.267 122.820 0.096 0.000 2.584 146 A HA 0.022 4.332 4.320 -0.017 0.000 0.239 146 A C 0.043 177.502 177.584 -0.209 0.000 1.043 146 A CA -0.190 51.657 52.037 -0.316 0.000 0.756 146 A CB -0.385 18.464 19.000 -0.251 0.000 0.963 146 A HN 0.682 nan 8.150 nan 0.000 0.511 147 F N 0.000 119.716 119.950 -0.389 0.000 2.286 147 F HA 0.000 4.519 4.527 -0.013 0.000 0.279 147 F CA 0.000 57.791 58.000 -0.348 0.000 1.383 147 F CB 0.000 38.806 39.000 -0.324 0.000 1.145 147 F HN 0.000 nan 8.300 nan 0.000 0.574