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 2vgx_1_A DATA FIRST_RESID 21 DATA SEQUENCE GGGTIAMLNE ISSDTLEQLY SLAFNQYQSG XYEDAHXVFQ ALCVLDHYDS DATA SEQUENCE RFFLGLGACR QAMGQYDLAI HSYSYGAVMD IXEPRFPFHA AECLLQXGEL DATA SEQUENCE AEAESGLFLA QELIANXPEF XELSTRVSSM LEAI 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.969 3.960 0.016 0.000 0.244 21 G C 0.000 174.926 174.900 0.043 0.000 0.946 21 G CA 0.000 45.119 45.100 0.032 0.000 0.502 22 G N -0.479 108.354 108.800 0.056 0.000 2.734 22 G HA2 0.660 4.629 3.960 0.016 0.000 0.293 22 G HA3 0.660 4.629 3.960 0.016 0.000 0.293 22 G C 0.349 175.313 174.900 0.107 0.000 1.422 22 G CA 0.434 45.579 45.100 0.075 0.000 1.177 22 G HN 1.322 nan 8.290 nan 0.000 0.565 23 G N 0.304 109.186 108.800 0.136 0.000 2.907 23 G HA2 0.455 4.424 3.960 0.016 0.000 0.200 23 G HA3 0.455 4.424 3.960 0.016 0.000 0.200 23 G C 0.793 175.878 174.900 0.308 0.000 1.101 23 G CA 1.083 46.313 45.100 0.216 0.000 0.806 23 G HN 1.199 nan 8.290 nan 0.000 0.640 24 T N -1.191 113.514 114.554 0.253 0.000 2.950 24 T HA 0.530 4.890 4.350 0.016 0.000 0.288 24 T C 1.273 176.089 174.700 0.193 0.000 1.035 24 T CA -0.737 61.531 62.100 0.280 0.000 1.028 24 T CB 1.821 70.840 68.868 0.252 0.000 1.109 24 T HN -0.152 nan 8.240 nan 0.000 0.514 25 I N 1.116 121.792 120.570 0.177 0.000 2.226 25 I HA -0.095 4.085 4.170 0.016 0.000 0.245 25 I C 2.966 179.142 176.117 0.099 0.000 1.100 25 I CA 1.784 63.150 61.300 0.110 0.000 1.374 25 I CB -2.041 36.007 38.000 0.081 0.000 1.057 25 I HN 0.910 nan 8.210 nan 0.000 0.413 26 A N 0.582 123.472 122.820 0.117 0.000 1.883 26 A HA -0.224 4.105 4.320 0.016 0.000 0.217 26 A C 2.413 180.051 177.584 0.089 0.000 1.186 26 A CA 1.795 53.891 52.037 0.099 0.000 0.624 26 A CB -0.575 18.496 19.000 0.118 0.000 0.822 26 A HN 0.353 nan 8.150 nan 0.000 0.444 27 M N -0.782 118.879 119.600 0.102 0.000 2.086 27 M HA -0.117 4.373 4.480 0.016 0.000 0.261 27 M C 2.166 178.507 176.300 0.069 0.000 1.067 27 M CA 1.450 56.800 55.300 0.084 0.000 1.116 27 M CB -0.511 32.144 32.600 0.092 0.000 1.348 27 M HN 0.374 nan 8.290 nan 0.000 0.407 28 L N 0.024 121.292 121.223 0.075 0.000 2.079 28 L HA -0.247 4.103 4.340 0.016 0.000 0.210 28 L C 1.693 178.592 176.870 0.048 0.000 1.081 28 L CA 1.054 55.930 54.840 0.059 0.000 0.752 28 L CB -0.568 41.527 42.059 0.061 0.000 0.896 28 L HN 0.411 nan 8.230 nan 0.000 0.433 29 N N 0.202 118.932 118.700 0.049 0.000 2.314 29 N HA -0.018 4.732 4.740 0.016 0.000 0.200 29 N C -0.310 175.222 175.510 0.036 0.000 1.135 29 N CA 0.157 53.231 53.050 0.039 0.000 0.835 29 N CB 0.390 38.900 38.487 0.037 0.000 0.989 29 N HN 0.293 nan 8.380 nan 0.000 0.478 30 E N 0.362 120.586 120.200 0.040 0.000 2.476 30 E HA -0.193 4.166 4.350 0.016 0.000 0.251 30 E C -0.589 176.034 176.600 0.037 0.000 1.130 30 E CA 0.349 56.771 56.400 0.037 0.000 0.736 30 E CB -1.521 28.196 29.700 0.029 0.000 1.298 30 E HN 0.450 nan 8.360 nan 0.000 0.400 31 I N 1.827 122.424 120.570 0.045 0.000 2.325 31 I HA 0.078 4.257 4.170 0.016 0.000 0.291 31 I C 1.050 177.201 176.117 0.055 0.000 1.019 31 I CA -0.321 61.006 61.300 0.046 0.000 1.302 31 I CB 1.013 39.042 38.000 0.049 0.000 1.401 31 I HN 0.092 nan 8.210 nan 0.000 0.485 32 S N 3.545 119.274 115.700 0.049 0.000 2.592 32 S HA 0.182 4.661 4.470 0.016 0.000 0.271 32 S C 1.021 175.661 174.600 0.067 0.000 1.326 32 S CA -0.720 57.511 58.200 0.052 0.000 1.024 32 S CB 1.603 64.827 63.200 0.041 0.000 0.921 32 S HN 0.599 nan 8.310 nan 0.000 0.527 33 S N 1.032 116.775 115.700 0.071 0.000 2.442 33 S HA -0.094 4.385 4.470 0.016 0.000 0.236 33 S C 1.242 175.895 174.600 0.089 0.000 1.007 33 S CA 0.982 59.236 58.200 0.091 0.000 0.965 33 S CB -0.488 62.758 63.200 0.077 0.000 0.773 33 S HN 0.759 nan 8.310 nan 0.000 0.504 34 D N 1.157 121.597 120.400 0.066 0.000 2.144 34 D HA -0.064 4.586 4.640 0.016 0.000 0.200 34 D C 1.810 178.145 176.300 0.058 0.000 0.978 34 D CA 1.163 55.198 54.000 0.058 0.000 0.833 34 D CB -0.359 40.466 40.800 0.041 0.000 0.961 34 D HN 0.321 nan 8.370 nan 0.000 0.470 35 T N 1.580 116.165 114.554 0.052 0.000 2.777 35 T HA -0.052 4.307 4.350 0.016 0.000 0.266 35 T C 2.274 177.004 174.700 0.051 0.000 1.040 35 T CA 0.466 62.591 62.100 0.042 0.000 1.141 35 T CB -0.168 68.720 68.868 0.033 0.000 0.868 35 T HN 0.115 nan 8.240 nan 0.000 0.444 36 L N 0.645 121.917 121.223 0.082 0.000 2.083 36 L HA -0.084 4.266 4.340 0.016 0.000 0.209 36 L C 2.743 179.705 176.870 0.152 0.000 1.083 36 L CA 1.234 56.138 54.840 0.108 0.000 0.752 36 L CB -0.456 41.729 42.059 0.210 0.000 0.899 36 L HN 0.214 nan 8.230 nan 0.000 0.433 37 E N 0.179 120.480 120.200 0.168 0.000 2.106 37 E HA -0.201 4.158 4.350 0.016 0.000 0.192 37 E C 2.223 178.920 176.600 0.162 0.000 0.984 37 E CA 1.167 57.693 56.400 0.209 0.000 0.806 37 E CB 0.039 29.829 29.700 0.151 0.000 0.750 37 E HN 0.396 nan 8.360 nan 0.000 0.458 38 Q N -0.340 119.511 119.800 0.086 0.000 2.119 38 Q HA -0.093 4.256 4.340 0.016 0.000 0.201 38 Q C 2.285 178.292 176.000 0.011 0.000 0.972 38 Q CA 1.179 57.007 55.803 0.042 0.000 0.847 38 Q CB -0.051 28.701 28.738 0.022 0.000 0.903 38 Q HN 0.354 nan 8.270 nan 0.000 0.433 39 L N -0.624 120.598 121.223 -0.002 0.000 2.093 39 L HA -0.191 4.159 4.340 0.016 0.000 0.208 39 L C 2.369 179.182 176.870 -0.095 0.000 1.085 39 L CA 1.000 55.796 54.840 -0.073 0.000 0.755 39 L CB -0.489 41.503 42.059 -0.113 0.000 0.904 39 L HN 0.246 nan 8.230 nan 0.000 0.435 40 Y N 0.545 120.762 120.300 -0.139 0.000 2.224 40 Y HA -0.238 4.321 4.550 0.014 0.000 0.289 40 Y C 2.734 178.647 175.900 0.020 0.000 1.146 40 Y CA 1.490 59.548 58.100 -0.070 0.000 1.182 40 Y CB -0.220 38.345 38.460 0.175 0.000 0.983 40 Y HN 0.051 nan 8.280 nan 0.000 0.524 41 S N 0.331 115.995 115.700 -0.059 0.000 2.368 41 S HA -0.177 4.302 4.470 0.016 0.000 0.225 41 S C 1.925 176.474 174.600 -0.086 0.000 1.030 41 S CA 1.338 59.467 58.200 -0.117 0.000 0.999 41 S CB -0.759 62.420 63.200 -0.036 0.000 0.844 41 S HN 0.503 nan 8.310 nan 0.000 0.459 42 L N 2.075 123.241 121.223 -0.095 0.000 1.989 42 L HA -0.053 4.297 4.340 0.016 0.000 0.211 42 L C 2.346 179.126 176.870 -0.151 0.000 1.071 42 L CA 2.118 56.899 54.840 -0.099 0.000 0.749 42 L CB -1.099 40.896 42.059 -0.107 0.000 0.890 42 L HN 0.230 nan 8.230 nan 0.000 0.431 43 A N -0.966 121.672 122.820 -0.302 0.000 1.908 43 A HA -0.274 4.056 4.320 0.016 0.000 0.218 43 A C 2.322 179.761 177.584 -0.241 0.000 1.181 43 A CA 1.954 53.685 52.037 -0.509 0.000 0.627 43 A CB -1.314 16.919 19.000 -1.279 0.000 0.818 43 A HN 0.586 nan 8.150 nan 0.000 0.445 44 F N 1.270 121.020 119.950 -0.334 0.000 2.095 44 F HA -0.231 4.305 4.527 0.014 0.000 0.298 44 F C 2.113 177.927 175.800 0.022 0.000 1.104 44 F CA 2.135 60.066 58.000 -0.116 0.000 1.232 44 F CB -0.137 38.636 39.000 -0.378 0.000 0.987 44 F HN 0.215 nan 8.300 nan 0.000 0.475 45 N N 0.277 119.093 118.700 0.192 0.000 2.188 45 N HA -0.158 4.592 4.740 0.016 0.000 0.184 45 N C 1.789 177.306 175.510 0.011 0.000 1.018 45 N CA 1.352 54.473 53.050 0.119 0.000 0.858 45 N CB -0.512 38.023 38.487 0.081 0.000 0.989 45 N HN 0.507 nan 8.380 nan 0.000 0.426 46 Q N -0.488 119.302 119.800 -0.017 0.000 2.050 46 Q HA -0.181 4.168 4.340 0.016 0.000 0.202 46 Q C 1.795 177.754 176.000 -0.069 0.000 0.980 46 Q CA 1.349 57.118 55.803 -0.058 0.000 0.840 46 Q CB -0.304 28.398 28.738 -0.059 0.000 0.898 46 Q HN 0.478 nan 8.270 nan 0.000 0.424 47 Y N 1.647 121.894 120.300 -0.090 0.000 2.097 47 Y HA -0.291 4.268 4.550 0.016 0.000 0.282 47 Y C 2.273 178.097 175.900 -0.127 0.000 1.152 47 Y CA 1.665 59.739 58.100 -0.042 0.000 1.136 47 Y CB -0.019 38.479 38.460 0.064 0.000 0.975 47 Y HN 0.064 nan 8.280 nan 0.000 0.498 48 Q N -0.187 119.557 119.800 -0.094 0.000 2.226 48 Q HA -0.128 4.222 4.340 0.016 0.000 0.204 48 Q C 2.217 178.109 176.000 -0.180 0.000 0.975 48 Q CA 1.539 57.257 55.803 -0.142 0.000 0.866 48 Q CB -0.459 28.258 28.738 -0.035 0.000 0.915 48 Q HN 0.453 nan 8.270 nan 0.000 0.440 49 S N -0.347 115.237 115.700 -0.194 0.000 2.603 49 S HA 0.276 4.755 4.470 0.016 0.000 0.220 49 S C 0.862 175.272 174.600 -0.317 0.000 0.967 49 S CA 0.430 58.514 58.200 -0.194 0.000 0.920 49 S CB 0.132 63.245 63.200 -0.144 0.000 0.773 49 S HN 0.613 nan 8.310 nan 0.000 0.529 53 E N 1.353 121.651 120.200 0.165 0.000 2.047 53 E HA -0.111 4.248 4.350 0.016 0.000 0.191 53 E C 1.199 177.866 176.600 0.111 0.000 0.987 53 E CA 1.821 58.284 56.400 0.105 0.000 0.799 53 E CB -0.134 29.587 29.700 0.034 0.000 0.752 53 E HN 0.336 nan 8.360 nan 0.000 0.449 54 D N 0.314 120.748 120.400 0.057 0.000 2.117 54 D HA -0.101 4.549 4.640 0.016 0.000 0.197 54 D C 1.851 178.174 176.300 0.039 0.000 0.987 54 D CA 1.504 55.520 54.000 0.027 0.000 0.829 54 D CB -0.412 40.376 40.800 -0.020 0.000 0.961 54 D HN 0.199 nan 8.370 nan 0.000 0.460 55 A N 0.865 123.731 122.820 0.076 0.000 1.902 55 A HA -0.171 4.159 4.320 0.016 0.000 0.217 55 A C 1.467 179.165 177.584 0.191 0.000 1.181 55 A CA 1.030 53.113 52.037 0.077 0.000 0.623 55 A CB -0.753 18.397 19.000 0.250 0.000 0.818 55 A HN 0.338 nan 8.150 nan 0.000 0.443 59 F N 1.677 121.536 119.950 -0.151 0.000 2.171 59 F HA -0.105 4.430 4.527 0.013 0.000 0.300 59 F C 2.528 178.157 175.800 -0.285 0.000 1.090 59 F CA 2.246 60.114 58.000 -0.220 0.000 1.293 59 F CB -0.519 38.368 39.000 -0.188 0.000 1.013 59 F HN 0.209 nan 8.300 nan 0.000 0.486 60 Q N -0.184 119.553 119.800 -0.105 0.000 2.077 60 Q HA -0.244 4.106 4.340 0.016 0.000 0.206 60 Q C 2.533 178.473 176.000 -0.100 0.000 0.989 60 Q CA 1.794 57.522 55.803 -0.125 0.000 0.853 60 Q CB -0.552 28.150 28.738 -0.060 0.000 0.907 60 Q HN 0.441 nan 8.270 nan 0.000 0.418 61 A N 0.708 123.471 122.820 -0.095 0.000 1.877 61 A HA -0.162 4.168 4.320 0.016 0.000 0.216 61 A C 2.074 179.590 177.584 -0.114 0.000 1.186 61 A CA 1.127 53.111 52.037 -0.090 0.000 0.620 61 A CB -0.697 18.248 19.000 -0.093 0.000 0.822 61 A HN 0.297 nan 8.150 nan 0.000 0.443 62 L N -0.767 120.334 121.223 -0.203 0.000 2.046 62 L HA -0.251 4.098 4.340 0.016 0.000 0.208 62 L C 2.702 179.529 176.870 -0.071 0.000 1.077 62 L CA 1.269 55.909 54.840 -0.333 0.000 0.747 62 L CB -0.637 40.893 42.059 -0.880 0.000 0.896 62 L HN 0.496 nan 8.230 nan 0.000 0.432 63 C N -1.136 118.090 119.300 -0.123 0.000 2.411 63 C HA -0.128 4.341 4.460 0.016 0.000 0.279 63 C C 2.792 177.810 174.990 0.047 0.000 1.288 63 C CA 0.428 59.325 59.018 -0.202 0.000 1.764 63 C CB -0.598 26.770 27.740 -0.618 0.000 1.974 63 C HN 0.352 nan 8.230 nan 0.000 0.498 64 V N 0.554 120.474 119.914 0.010 0.000 2.379 64 V HA -0.145 3.984 4.120 0.016 0.000 0.245 64 V C 2.280 178.430 176.094 0.093 0.000 1.044 64 V CA 1.624 63.942 62.300 0.031 0.000 1.036 64 V CB -0.457 31.360 31.823 -0.009 0.000 0.664 64 V HN 0.547 nan 8.190 nan 0.000 0.453 65 L N -0.651 120.631 121.223 0.098 0.000 2.109 65 L HA 0.014 4.364 4.340 0.016 0.000 0.207 65 L C 0.844 177.848 176.870 0.223 0.000 1.086 65 L CA 1.242 56.159 54.840 0.129 0.000 0.760 65 L CB 0.070 42.178 42.059 0.082 0.000 0.910 65 L HN 0.334 nan 8.230 nan 0.000 0.437 66 D N -1.197 119.394 120.400 0.318 0.000 2.323 66 D HA 0.051 4.701 4.640 0.016 0.000 0.242 66 D C 0.285 176.827 176.300 0.403 0.000 1.347 66 D CA -0.280 53.931 54.000 0.351 0.000 0.988 66 D CB 0.709 41.729 40.800 0.366 0.000 1.314 66 D HN 0.228 nan 8.370 nan 0.000 0.564 67 H N 2.068 121.269 119.070 0.218 0.000 2.533 67 H HA 0.040 4.605 4.556 0.015 0.000 0.271 67 H C -0.220 175.210 175.328 0.171 0.000 1.000 67 H CA 0.075 56.311 56.048 0.312 0.000 1.149 67 H CB 0.001 29.814 29.762 0.084 0.000 1.375 67 H HN 0.328 nan 8.280 nan 0.000 0.582 68 Y N 0.690 121.006 120.300 0.027 0.000 2.467 68 Y HA 0.172 4.732 4.550 0.016 0.000 0.250 68 Y C 0.503 176.415 175.900 0.019 0.000 1.155 68 Y CA -0.756 57.318 58.100 -0.043 0.000 1.249 68 Y CB 0.616 38.979 38.460 -0.161 0.000 1.146 68 Y HN 0.174 nan 8.280 nan 0.000 0.524 69 D N -0.368 120.127 120.400 0.157 0.000 2.396 69 D HA 0.118 4.767 4.640 0.016 0.000 0.225 69 D C 0.835 177.150 176.300 0.025 0.000 1.121 69 D CA 0.199 54.099 54.000 -0.168 0.000 0.853 69 D CB 1.436 41.711 40.800 -0.874 0.000 1.043 69 D HN 0.019 nan 8.370 nan 0.000 0.500 70 S N 3.328 119.122 115.700 0.158 0.000 2.392 70 S HA -0.225 4.254 4.470 0.016 0.000 0.232 70 S C 1.793 176.572 174.600 0.298 0.000 1.041 70 S CA 1.148 59.586 58.200 0.396 0.000 1.026 70 S CB 0.060 63.449 63.200 0.315 0.000 0.845 70 S HN 0.577 nan 8.310 nan 0.000 0.465 71 R N -0.097 120.396 120.500 -0.012 0.000 2.159 71 R HA -0.055 4.294 4.340 0.016 0.000 0.237 71 R C 1.688 178.146 176.300 0.263 0.000 1.131 71 R CA 1.255 57.368 56.100 0.021 0.000 0.982 71 R CB -0.342 29.792 30.300 -0.276 0.000 0.868 71 R HN 0.378 nan 8.270 nan 0.000 0.453 72 F N -0.721 119.296 119.950 0.112 0.000 2.293 72 F HA 0.016 4.550 4.527 0.011 0.000 0.297 72 F C 1.753 177.411 175.800 -0.237 0.000 1.089 72 F CA 0.370 58.378 58.000 0.013 0.000 1.377 72 F CB -0.801 38.159 39.000 -0.067 0.000 1.051 72 F HN -0.110 nan 8.300 nan 0.000 0.511 73 F N -0.186 119.953 119.950 0.316 0.000 2.234 73 F HA -0.024 4.510 4.527 0.011 0.000 0.296 73 F C 2.247 178.241 175.800 0.323 0.000 1.089 73 F CA 0.588 58.760 58.000 0.288 0.000 1.343 73 F CB -0.984 38.241 39.000 0.374 0.000 1.040 73 F HN -0.161 nan 8.300 nan 0.000 0.498 74 L N -0.148 121.376 121.223 0.500 0.000 2.042 74 L HA -0.169 4.181 4.340 0.016 0.000 0.210 74 L C 2.754 179.584 176.870 -0.066 0.000 1.076 74 L CA 1.570 56.571 54.840 0.269 0.000 0.749 74 L CB -1.334 40.770 42.059 0.076 0.000 0.893 74 L HN 0.274 nan 8.230 nan 0.000 0.432 75 G N -0.256 108.321 108.800 -0.371 0.000 2.404 75 G HA2 -0.246 3.723 3.960 0.016 0.000 0.215 75 G HA3 -0.246 3.723 3.960 0.016 0.000 0.215 75 G C 1.565 175.824 174.900 -1.069 0.000 1.174 75 G CA 0.548 44.946 45.100 -1.169 0.000 0.780 75 G HN 0.183 nan 8.290 nan 0.000 0.537 76 L N 1.545 122.304 121.223 -0.773 0.000 2.012 76 L HA 0.058 4.408 4.340 0.016 0.000 0.210 76 L C 2.824 179.563 176.870 -0.219 0.000 1.073 76 L CA 2.425 57.032 54.840 -0.387 0.000 0.748 76 L CB -0.854 41.026 42.059 -0.299 0.000 0.891 76 L HN 0.188 nan 8.230 nan 0.000 0.431 77 G N -1.533 107.137 108.800 -0.217 0.000 2.402 77 G HA2 -0.216 3.754 3.960 0.016 0.000 0.216 77 G HA3 -0.216 3.754 3.960 0.016 0.000 0.216 77 G C 1.606 176.437 174.900 -0.116 0.000 1.162 77 G CA 0.725 45.605 45.100 -0.367 0.000 0.777 77 G HN 0.623 nan 8.290 nan 0.000 0.539 78 A N 0.104 122.877 122.820 -0.079 0.000 1.902 78 A HA -0.092 4.238 4.320 0.016 0.000 0.217 78 A C 2.585 180.214 177.584 0.077 0.000 1.181 78 A CA 1.823 53.813 52.037 -0.079 0.000 0.623 78 A CB -1.013 17.736 19.000 -0.419 0.000 0.818 78 A HN 0.427 nan 8.150 nan 0.000 0.443 79 C N -1.024 118.338 119.300 0.104 0.000 2.429 79 C HA -0.090 4.380 4.460 0.016 0.000 0.277 79 C C 2.853 177.913 174.990 0.117 0.000 1.262 79 C CA 1.128 60.316 59.018 0.283 0.000 1.733 79 C CB -1.378 26.619 27.740 0.428 0.000 2.010 79 C HN 0.616 nan 8.230 nan 0.000 0.483 80 R N 0.297 120.854 120.500 0.094 0.000 2.081 80 R HA -0.184 4.165 4.340 0.016 0.000 0.235 80 R C 2.354 178.581 176.300 -0.121 0.000 1.131 80 R CA 1.459 57.552 56.100 -0.013 0.000 0.960 80 R CB -0.423 29.865 30.300 -0.021 0.000 0.856 80 R HN 0.638 nan 8.270 nan 0.000 0.436 81 Q N 0.240 120.006 119.800 -0.058 0.000 2.084 81 Q HA -0.130 4.219 4.340 0.016 0.000 0.202 81 Q C 2.073 178.003 176.000 -0.117 0.000 0.978 81 Q CA 1.585 57.382 55.803 -0.011 0.000 0.844 81 Q CB -0.073 28.757 28.738 0.153 0.000 0.898 81 Q HN 0.396 nan 8.270 nan 0.000 0.426 82 A N 0.304 123.013 122.820 -0.185 0.000 2.024 82 A HA -0.152 4.177 4.320 0.016 0.000 0.220 82 A C 1.788 179.112 177.584 -0.434 0.000 1.164 82 A CA 1.384 53.143 52.037 -0.463 0.000 0.643 82 A CB -0.355 17.971 19.000 -1.125 0.000 0.806 82 A HN 0.444 nan 8.150 nan 0.000 0.451 83 M N -1.326 118.088 119.600 -0.310 0.000 2.494 83 M HA 0.198 4.688 4.480 0.016 0.000 0.232 83 M C 1.223 177.350 176.300 -0.288 0.000 1.137 83 M CA 0.642 55.806 55.300 -0.226 0.000 1.012 83 M CB 0.302 32.814 32.600 -0.146 0.000 1.567 83 M HN 0.588 nan 8.290 nan 0.000 0.486 84 G N 0.814 109.345 108.800 -0.449 0.000 2.153 84 G HA2 -0.207 3.762 3.960 0.016 0.000 0.252 84 G HA3 -0.207 3.762 3.960 0.016 0.000 0.252 84 G C 0.025 174.382 174.900 -0.905 0.000 0.994 84 G CA -0.127 44.482 45.100 -0.818 0.000 0.698 84 G HN 0.484 nan 8.290 nan 0.000 0.521 85 Q N 0.022 119.467 119.800 -0.592 0.000 2.963 85 Q HA 0.387 4.736 4.340 0.016 0.000 0.262 85 Q C 0.949 176.772 176.000 -0.295 0.000 1.318 85 Q CA -0.550 55.032 55.803 -0.369 0.000 1.089 85 Q CB -0.034 28.572 28.738 -0.221 0.000 1.424 85 Q HN 0.600 nan 8.270 nan 0.000 0.560 86 Y N 0.363 120.622 120.300 -0.070 0.000 2.181 86 Y HA -0.206 4.354 4.550 0.016 0.000 0.288 86 Y C 1.777 177.614 175.900 -0.105 0.000 1.146 86 Y CA 1.015 59.079 58.100 -0.060 0.000 1.164 86 Y CB 0.069 38.509 38.460 -0.033 0.000 0.982 86 Y HN 0.365 nan 8.280 nan 0.000 0.515 87 D N 0.002 120.390 120.400 -0.021 0.000 2.097 87 D HA -0.129 4.520 4.640 0.016 0.000 0.197 87 D C 2.300 178.264 176.300 -0.560 0.000 0.984 87 D CA 1.107 54.986 54.000 -0.203 0.000 0.826 87 D CB -0.412 40.294 40.800 -0.156 0.000 0.973 87 D HN 0.297 nan 8.370 nan 0.000 0.460 88 L N 0.941 121.905 121.223 -0.432 0.000 2.079 88 L HA -0.179 4.170 4.340 0.016 0.000 0.210 88 L C 2.616 179.334 176.870 -0.253 0.000 1.081 88 L CA 1.067 55.680 54.840 -0.378 0.000 0.752 88 L CB -0.472 41.508 42.059 -0.131 0.000 0.896 88 L HN -0.025 nan 8.230 nan 0.000 0.433 89 A N 0.439 123.129 122.820 -0.217 0.000 1.873 89 A HA -0.164 4.165 4.320 0.016 0.000 0.215 89 A C 2.205 179.538 177.584 -0.419 0.000 1.186 89 A CA 1.436 53.274 52.037 -0.332 0.000 0.616 89 A CB -0.615 18.278 19.000 -0.178 0.000 0.823 89 A HN 0.337 nan 8.150 nan 0.000 0.442 90 I N -0.853 119.648 120.570 -0.114 0.000 2.264 90 I HA -0.311 3.868 4.170 0.016 0.000 0.248 90 I C 2.336 178.523 176.117 0.118 0.000 1.111 90 I CA 1.591 62.944 61.300 0.088 0.000 1.382 90 I CB -0.586 37.481 38.000 0.111 0.000 1.060 90 I HN 0.489 nan 8.210 nan 0.000 0.418 91 H N -0.990 118.086 119.070 0.010 0.000 2.352 91 H HA -0.182 4.383 4.556 0.015 0.000 0.299 91 H C 2.582 177.928 175.328 0.031 0.000 1.097 91 H CA 1.350 57.413 56.048 0.025 0.000 1.311 91 H CB -0.005 29.768 29.762 0.018 0.000 1.377 91 H HN 0.241 nan 8.280 nan 0.000 0.504 92 S N -0.026 115.725 115.700 0.086 0.000 2.368 92 S HA -0.154 4.325 4.470 0.016 0.000 0.224 92 S C 1.742 176.432 174.600 0.150 0.000 1.029 92 S CA 0.942 59.209 58.200 0.112 0.000 0.988 92 S CB -0.246 62.942 63.200 -0.020 0.000 0.838 92 S HN 0.357 nan 8.310 nan 0.000 0.462 93 Y N 1.939 122.362 120.300 0.205 0.000 2.352 93 Y HA 0.087 4.646 4.550 0.016 0.000 0.292 93 Y C 2.922 178.788 175.900 -0.058 0.000 1.136 93 Y CA 0.612 58.812 58.100 0.168 0.000 1.227 93 Y CB -1.117 37.528 38.460 0.309 0.000 0.991 93 Y HN 0.221 nan 8.280 nan 0.000 0.545 94 S N -0.862 114.926 115.700 0.146 0.000 2.368 94 S HA -0.203 4.276 4.470 0.016 0.000 0.224 94 S C 1.851 176.408 174.600 -0.071 0.000 1.029 94 S CA 1.145 59.375 58.200 0.049 0.000 0.988 94 S CB -0.658 62.599 63.200 0.097 0.000 0.838 94 S HN 0.597 nan 8.310 nan 0.000 0.462 95 Y N 2.447 122.640 120.300 -0.179 0.000 2.145 95 Y HA -0.051 4.509 4.550 0.018 0.000 0.286 95 Y C 2.407 177.997 175.900 -0.517 0.000 1.145 95 Y CA 1.410 59.330 58.100 -0.300 0.000 1.148 95 Y CB -0.991 37.287 38.460 -0.304 0.000 0.981 95 Y HN 0.214 nan 8.280 nan 0.000 0.507 96 G N -0.011 108.358 108.800 -0.718 0.000 2.440 96 G HA2 -0.305 3.664 3.960 0.016 0.000 0.218 96 G HA3 -0.305 3.664 3.960 0.016 0.000 0.218 96 G C 1.777 175.982 174.900 -1.158 0.000 1.154 96 G CA 1.000 45.239 45.100 -1.435 0.000 0.767 96 G HN 0.620 nan 8.290 nan 0.000 0.552 97 A N -0.200 122.166 122.820 -0.756 0.000 2.015 97 A HA 0.178 4.508 4.320 0.016 0.000 0.219 97 A C 2.515 179.964 177.584 -0.225 0.000 1.163 97 A CA 1.679 53.551 52.037 -0.274 0.000 0.646 97 A CB -0.267 18.684 19.000 -0.081 0.000 0.806 97 A HN 0.267 nan 8.150 nan 0.000 0.448 98 V N -0.564 119.156 119.914 -0.323 0.000 2.535 98 V HA -0.140 3.990 4.120 0.016 0.000 0.246 98 V C 2.472 178.381 176.094 -0.309 0.000 1.045 98 V CA 1.609 63.748 62.300 -0.267 0.000 1.058 98 V CB -0.398 31.270 31.823 -0.258 0.000 0.689 98 V HN 0.649 nan 8.190 nan 0.000 0.461 99 M N 0.119 119.410 119.600 -0.515 0.000 2.229 99 M HA -0.029 4.460 4.480 0.016 0.000 0.264 99 M C 0.270 176.465 176.300 -0.174 0.000 1.063 99 M CA 1.699 56.747 55.300 -0.420 0.000 1.114 99 M CB -0.244 31.893 32.600 -0.771 0.000 1.387 99 M HN 0.345 nan 8.290 nan 0.000 0.420 100 D N 1.393 121.713 120.400 -0.133 0.000 2.429 100 D HA 0.267 4.916 4.640 0.016 0.000 0.255 100 D C -0.278 176.048 176.300 0.043 0.000 1.257 100 D CA -0.332 53.678 54.000 0.016 0.000 0.890 100 D CB 0.053 40.952 40.800 0.164 0.000 1.267 100 D HN 0.388 nan 8.370 nan 0.000 0.521 104 P HA -0.062 nan 4.420 nan 0.000 0.226 104 P C 0.774 177.943 177.300 -0.219 0.000 1.153 104 P CA 0.506 63.440 63.100 -0.277 0.000 0.777 104 P CB 0.333 31.685 31.700 -0.580 0.000 0.794 105 R N -1.517 118.826 120.500 -0.262 0.000 2.148 105 R HA -0.021 4.328 4.340 0.016 0.000 0.223 105 R C 2.155 178.322 176.300 -0.221 0.000 1.088 105 R CA 0.913 56.868 56.100 -0.242 0.000 0.985 105 R CB -0.592 29.582 30.300 -0.211 0.000 0.880 105 R HN 0.165 nan 8.270 nan 0.000 0.451 106 F N 1.186 121.125 119.950 -0.017 0.000 2.051 106 F HA -0.084 4.452 4.527 0.015 0.000 0.296 106 F C -0.558 175.177 175.800 -0.108 0.000 1.122 106 F CA 0.823 58.797 58.000 -0.043 0.000 1.201 106 F CB -1.639 37.399 39.000 0.064 0.000 0.978 106 F HN -0.001 nan 8.300 nan 0.000 0.472 107 P HA -0.213 nan 4.420 nan 0.000 0.218 107 P C 1.855 179.132 177.300 -0.038 0.000 1.149 107 P CA 1.404 64.530 63.100 0.042 0.000 0.817 107 P CB -0.397 31.328 31.700 0.042 0.000 0.785 108 F N 1.253 121.064 119.950 -0.230 0.000 2.075 108 F HA -0.202 4.333 4.527 0.015 0.000 0.297 108 F C 2.482 178.059 175.800 -0.372 0.000 1.113 108 F CA 1.756 59.561 58.000 -0.325 0.000 1.218 108 F CB -0.956 37.781 39.000 -0.438 0.000 0.984 108 F HN -0.065 nan 8.300 nan 0.000 0.472 109 H N -0.003 118.798 119.070 -0.447 0.000 2.423 109 H HA 0.043 4.608 4.556 0.016 0.000 0.297 109 H C 2.378 177.426 175.328 -0.467 0.000 1.075 109 H CA 1.088 56.749 56.048 -0.645 0.000 1.342 109 H CB -0.912 28.356 29.762 -0.823 0.000 1.395 109 H HN 0.423 nan 8.280 nan 0.000 0.530 110 A N 1.389 124.053 122.820 -0.261 0.000 1.908 110 A HA -0.143 4.186 4.320 0.016 0.000 0.218 110 A C 2.726 180.284 177.584 -0.043 0.000 1.181 110 A CA 1.867 53.942 52.037 0.063 0.000 0.627 110 A CB -0.812 18.264 19.000 0.127 0.000 0.818 110 A HN 0.433 nan 8.150 nan 0.000 0.445 111 A N -0.325 122.396 122.820 -0.165 0.000 1.933 111 A HA -0.167 4.162 4.320 0.016 0.000 0.218 111 A C 1.905 179.344 177.584 -0.241 0.000 1.175 111 A CA 1.592 53.512 52.037 -0.195 0.000 0.628 111 A CB -0.539 18.324 19.000 -0.229 0.000 0.814 111 A HN 0.650 nan 8.150 nan 0.000 0.444 112 E N -0.686 119.304 120.200 -0.349 0.000 2.085 112 E HA -0.219 4.140 4.350 0.016 0.000 0.194 112 E C 2.098 178.587 176.600 -0.185 0.000 0.994 112 E CA 1.451 57.679 56.400 -0.286 0.000 0.801 112 E CB -0.411 29.117 29.700 -0.287 0.000 0.743 112 E HN 0.700 nan 8.360 nan 0.000 0.453 113 C N 0.638 119.885 119.300 -0.089 0.000 2.429 113 C HA -0.092 4.378 4.460 0.016 0.000 0.277 113 C C 2.623 177.490 174.990 -0.205 0.000 1.262 113 C CA 0.377 59.335 59.018 -0.100 0.000 1.733 113 C CB -0.902 26.928 27.740 0.149 0.000 2.010 113 C HN 0.382 nan 8.230 nan 0.000 0.483 114 L N 0.205 121.358 121.223 -0.118 0.000 2.131 114 L HA -0.138 4.212 4.340 0.016 0.000 0.210 114 L C 2.473 179.252 176.870 -0.152 0.000 1.092 114 L CA 1.147 55.921 54.840 -0.109 0.000 0.759 114 L CB -0.501 41.516 42.059 -0.071 0.000 0.903 114 L HN 0.403 nan 8.230 nan 0.000 0.435 115 L N -1.264 119.851 121.223 -0.181 0.000 2.056 115 L HA -0.119 4.231 4.340 0.016 0.000 0.207 115 L C 1.697 178.438 176.870 -0.214 0.000 1.078 115 L CA 0.568 55.304 54.840 -0.173 0.000 0.749 115 L CB -0.348 41.614 42.059 -0.162 0.000 0.901 115 L HN 0.310 nan 8.230 nan 0.000 0.433 119 E N 1.549 121.710 120.200 -0.065 0.000 2.136 119 E HA 0.360 4.719 4.350 0.016 0.000 0.246 119 E C 1.348 177.914 176.600 -0.057 0.000 1.017 119 E CA -0.412 55.959 56.400 -0.048 0.000 0.883 119 E CB 0.723 30.400 29.700 -0.037 0.000 1.199 119 E HN 0.312 nan 8.360 nan 0.000 0.447 120 L N 0.883 122.075 121.223 -0.052 0.000 2.093 120 L HA -0.124 4.225 4.340 0.016 0.000 0.208 120 L C 2.357 179.191 176.870 -0.060 0.000 1.085 120 L CA 1.008 55.812 54.840 -0.061 0.000 0.755 120 L CB -0.379 41.650 42.059 -0.050 0.000 0.904 120 L HN 0.446 nan 8.230 nan 0.000 0.435 121 A N 0.144 122.943 122.820 -0.036 0.000 1.873 121 A HA -0.181 4.148 4.320 0.016 0.000 0.215 121 A C 2.209 179.778 177.584 -0.025 0.000 1.186 121 A CA 1.393 53.417 52.037 -0.020 0.000 0.616 121 A CB -0.391 18.610 19.000 0.002 0.000 0.823 121 A HN 0.390 nan 8.150 nan 0.000 0.442 122 E N -0.240 119.946 120.200 -0.024 0.000 2.051 122 E HA -0.140 4.219 4.350 0.016 0.000 0.192 122 E C 2.342 178.913 176.600 -0.047 0.000 0.991 122 E CA 0.982 57.370 56.400 -0.020 0.000 0.799 122 E CB -0.301 29.392 29.700 -0.012 0.000 0.748 122 E HN 0.598 nan 8.360 nan 0.000 0.449 123 A N 1.355 124.130 122.820 -0.076 0.000 1.908 123 A HA -0.299 4.030 4.320 0.016 0.000 0.218 123 A C 2.056 179.543 177.584 -0.162 0.000 1.181 123 A CA 1.868 53.836 52.037 -0.115 0.000 0.627 123 A CB -0.545 18.379 19.000 -0.128 0.000 0.818 123 A HN 0.295 nan 8.150 nan 0.000 0.445 124 E N -0.097 119.990 120.200 -0.188 0.000 2.077 124 E HA -0.148 4.211 4.350 0.016 0.000 0.193 124 E C 2.167 178.537 176.600 -0.384 0.000 0.989 124 E CA 1.332 57.514 56.400 -0.363 0.000 0.800 124 E CB -0.082 29.443 29.700 -0.292 0.000 0.746 124 E HN 0.601 nan 8.360 nan 0.000 0.452 125 S N 0.032 115.671 115.700 -0.102 0.000 2.359 125 S HA -0.155 4.324 4.470 0.016 0.000 0.224 125 S C 1.974 176.597 174.600 0.038 0.000 1.035 125 S CA 1.108 59.346 58.200 0.064 0.000 1.018 125 S CB -0.644 62.598 63.200 0.071 0.000 0.876 125 S HN 0.531 nan 8.310 nan 0.000 0.448 126 G N 1.438 110.223 108.800 -0.024 0.000 2.422 126 G HA2 -0.100 3.869 3.960 0.016 0.000 0.218 126 G HA3 -0.100 3.869 3.960 0.016 0.000 0.218 126 G C 1.350 176.233 174.900 -0.028 0.000 1.146 126 G CA 0.524 45.615 45.100 -0.015 0.000 0.769 126 G HN 0.428 nan 8.290 nan 0.000 0.547 127 L N -0.640 120.518 121.223 -0.109 0.000 2.093 127 L HA 0.038 4.387 4.340 0.016 0.000 0.208 127 L C 2.617 179.466 176.870 -0.036 0.000 1.085 127 L CA 0.535 55.312 54.840 -0.105 0.000 0.755 127 L CB -0.368 41.572 42.059 -0.200 0.000 0.904 127 L HN 0.070 nan 8.230 nan 0.000 0.435 128 F N -0.502 119.446 119.950 -0.003 0.000 2.171 128 F HA -0.216 4.320 4.527 0.015 0.000 0.300 128 F C 2.205 177.995 175.800 -0.016 0.000 1.090 128 F CA 0.944 58.939 58.000 -0.009 0.000 1.293 128 F CB -0.796 38.199 39.000 -0.008 0.000 1.013 128 F HN 0.005 nan 8.300 nan 0.000 0.486 129 L N 0.510 121.835 121.223 0.170 0.000 2.005 129 L HA -0.040 4.309 4.340 0.016 0.000 0.207 129 L C 2.453 179.344 176.870 0.035 0.000 1.072 129 L CA 2.002 56.893 54.840 0.085 0.000 0.744 129 L CB -1.414 40.682 42.059 0.062 0.000 0.895 129 L HN 0.042 nan 8.230 nan 0.000 0.433 130 A N -0.980 121.850 122.820 0.017 0.000 1.917 130 A HA -0.354 3.975 4.320 0.016 0.000 0.219 130 A C 2.330 179.872 177.584 -0.071 0.000 1.182 130 A CA 2.205 54.215 52.037 -0.043 0.000 0.633 130 A CB -0.842 18.147 19.000 -0.017 0.000 0.819 130 A HN 0.679 nan 8.150 nan 0.000 0.448 131 Q N -0.310 119.488 119.800 -0.003 0.000 2.061 131 Q HA -0.273 4.076 4.340 0.016 0.000 0.204 131 Q C 2.121 178.119 176.000 -0.003 0.000 0.984 131 Q CA 2.206 58.014 55.803 0.008 0.000 0.846 131 Q CB -0.228 28.565 28.738 0.092 0.000 0.902 131 Q HN 0.914 nan 8.270 nan 0.000 0.421 132 E N -0.140 120.069 120.200 0.015 0.000 2.153 132 E HA -0.204 4.155 4.350 0.016 0.000 0.194 132 E C 1.839 178.424 176.600 -0.025 0.000 0.988 132 E CA 1.218 57.617 56.400 -0.001 0.000 0.811 132 E CB -0.346 29.358 29.700 0.007 0.000 0.746 132 E HN 0.427 nan 8.360 nan 0.000 0.466 133 L N 1.338 122.530 121.223 -0.053 0.000 2.313 133 L HA 0.024 4.373 4.340 0.016 0.000 0.214 133 L C 2.608 179.396 176.870 -0.136 0.000 1.119 133 L CA 0.649 55.438 54.840 -0.085 0.000 0.809 133 L CB -0.436 41.560 42.059 -0.104 0.000 0.933 133 L HN 0.383 nan 8.230 nan 0.000 0.449 134 I N -2.774 117.697 120.570 -0.166 0.000 3.603 134 I HA 0.235 4.415 4.170 0.016 0.000 0.297 134 I C 1.253 177.379 176.117 0.016 0.000 1.269 134 I CA -0.327 60.885 61.300 -0.147 0.000 1.361 134 I CB -0.370 37.471 38.000 -0.264 0.000 1.063 134 I HN -0.021 nan 8.210 nan 0.000 0.448 135 A N 2.574 125.395 122.820 0.002 0.000 2.580 135 A HA 0.077 4.406 4.320 0.016 0.000 0.244 135 A C 0.347 177.955 177.584 0.039 0.000 1.045 135 A CA 0.821 52.870 52.037 0.020 0.000 0.761 135 A CB -0.962 18.043 19.000 0.009 0.000 0.962 135 A HN 0.859 nan 8.150 nan 0.000 0.512 139 E N -0.529 119.517 120.200 -0.256 0.000 2.338 139 E HA 0.053 4.413 4.350 0.016 0.000 0.197 139 E C 0.080 176.342 176.600 -0.562 0.000 1.007 139 E CA 0.830 56.940 56.400 -0.484 0.000 0.849 139 E CB -0.107 29.147 29.700 -0.744 0.000 0.774 139 E HN 0.299 nan 8.360 nan 0.000 0.506 143 L N 2.043 123.229 121.223 -0.062 0.000 2.083 143 L HA 0.059 4.409 4.340 0.016 0.000 0.209 143 L C 2.061 178.819 176.870 -0.186 0.000 1.083 143 L CA 2.345 57.059 54.840 -0.211 0.000 0.752 143 L CB -0.555 41.371 42.059 -0.222 0.000 0.899 143 L HN 0.140 nan 8.230 nan 0.000 0.433 144 S N -0.989 114.668 115.700 -0.072 0.000 2.365 144 S HA -0.229 4.251 4.470 0.016 0.000 0.225 144 S C 1.804 176.380 174.600 -0.040 0.000 1.039 144 S CA 1.946 60.118 58.200 -0.046 0.000 1.033 144 S CB -0.580 62.620 63.200 0.001 0.000 0.887 144 S HN 0.621 nan 8.310 nan 0.000 0.447 145 T N 1.949 116.484 114.554 -0.031 0.000 2.708 145 T HA -0.059 4.300 4.350 0.016 0.000 0.266 145 T C 1.915 176.605 174.700 -0.017 0.000 1.037 145 T CA 0.999 63.089 62.100 -0.016 0.000 1.146 145 T CB -0.213 68.651 68.868 -0.007 0.000 0.865 145 T HN 0.325 nan 8.240 nan 0.000 0.435 146 R N 0.357 120.830 120.500 -0.045 0.000 2.096 146 R HA -0.097 4.253 4.340 0.016 0.000 0.240 146 R C 2.508 178.831 176.300 0.038 0.000 1.139 146 R CA 1.306 57.398 56.100 -0.013 0.000 0.952 146 R CB -0.838 29.407 30.300 -0.091 0.000 0.854 146 R HN 0.268 nan 8.270 nan 0.000 0.436 147 V N 0.395 120.297 119.914 -0.020 0.000 2.343 147 V HA -0.242 3.887 4.120 0.016 0.000 0.247 147 V C 2.241 178.348 176.094 0.023 0.000 1.051 147 V CA 1.932 64.253 62.300 0.035 0.000 1.036 147 V CB -0.418 31.394 31.823 -0.018 0.000 0.654 147 V HN 0.308 nan 8.190 nan 0.000 0.451 148 S N 0.091 115.798 115.700 0.012 0.000 2.359 148 S HA -0.277 4.202 4.470 0.016 0.000 0.222 148 S C 2.260 176.869 174.600 0.016 0.000 1.038 148 S CA 1.982 60.193 58.200 0.019 0.000 1.051 148 S CB -0.592 62.618 63.200 0.017 0.000 0.944 148 S HN 0.651 nan 8.310 nan 0.000 0.433 149 S N 1.446 117.156 115.700 0.018 0.000 2.369 149 S HA -0.205 4.274 4.470 0.016 0.000 0.225 149 S C 1.974 176.580 174.600 0.009 0.000 1.043 149 S CA 1.834 60.044 58.200 0.017 0.000 1.074 149 S CB -0.521 62.694 63.200 0.024 0.000 0.962 149 S HN 0.447 nan 8.310 nan 0.000 0.433 150 M N 0.470 120.080 119.600 0.016 0.000 2.080 150 M HA -0.105 4.384 4.480 0.016 0.000 0.260 150 M C 2.282 178.553 176.300 -0.047 0.000 1.068 150 M CA 1.626 56.921 55.300 -0.008 0.000 1.109 150 M CB -0.593 32.014 32.600 0.012 0.000 1.342 150 M HN 0.354 nan 8.290 nan 0.000 0.405 151 L N -0.338 120.849 121.223 -0.061 0.000 2.083 151 L HA -0.212 4.137 4.340 0.016 0.000 0.209 151 L C 2.629 179.469 176.870 -0.050 0.000 1.083 151 L CA 0.967 55.743 54.840 -0.106 0.000 0.752 151 L CB -0.596 41.397 42.059 -0.110 0.000 0.899 151 L HN 0.270 nan 8.230 nan 0.000 0.433 152 E N 0.137 120.327 120.200 -0.016 0.000 2.031 152 E HA -0.197 4.163 4.350 0.016 0.000 0.193 152 E C 2.327 178.922 176.600 -0.008 0.000 0.994 152 E CA 1.360 57.760 56.400 -0.001 0.000 0.800 152 E CB -0.450 29.255 29.700 0.009 0.000 0.752 152 E HN 0.431 nan 8.360 nan 0.000 0.447 153 A N 1.567 124.379 122.820 -0.014 0.000 1.903 153 A HA -0.195 4.134 4.320 0.016 0.000 0.219 153 A C 1.726 179.295 177.584 -0.025 0.000 1.191 153 A CA 1.160 53.187 52.037 -0.017 0.000 0.638 153 A CB -0.783 18.205 19.000 -0.020 0.000 0.823 153 A HN 0.189 nan 8.150 nan 0.000 0.451 154 I N 0.000 120.546 120.570 -0.041 0.000 2.984 154 I HA 0.000 4.179 4.170 0.016 0.000 0.288 154 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 154 I CB 0.000 37.949 38.000 -0.085 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494