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 1vk5_1_A DATA FIRST_RESID 36 DATA SEQUENCE GSLLRRAEMY QDYMKQVPIP TNRGSLIPFT SWVGLSISMK QLYGQPLHYL DATA SEQUENCE TNVLLQRWDQ SRFGTDSEEQ RLDSIIHPTK AEATIWLVEE IHRLTPSHLH DATA SEQUENCE MALLWRSDPM YHSFIDPIFP E 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 36 G C 0.000 174.903 174.900 0.005 0.000 0.946 36 G CA 0.000 45.102 45.100 0.003 0.000 0.502 37 S N 0.837 116.536 115.700 -0.002 0.000 2.537 37 S HA 0.378 4.848 4.470 0.000 0.000 0.286 37 S C 1.635 176.233 174.600 -0.003 0.000 1.299 37 S CA 0.695 58.896 58.200 0.001 0.000 1.067 37 S CB -0.110 63.089 63.200 -0.002 0.000 0.864 37 S HN 0.955 nan 8.310 nan 0.000 0.494 38 L N 3.051 124.285 121.223 0.019 0.000 4.937 38 L HA -0.253 4.087 4.340 0.000 0.000 0.422 38 L C 1.201 178.099 176.870 0.047 0.000 1.059 38 L CA 0.493 55.358 54.840 0.042 0.000 1.111 38 L CB -2.016 40.051 42.059 0.014 0.000 2.033 38 L HN 0.623 nan 8.230 nan 0.000 0.708 39 L N -0.399 120.846 121.223 0.037 0.000 2.093 39 L HA -0.138 4.202 4.340 0.000 0.000 0.208 39 L C 2.728 179.624 176.870 0.043 0.000 1.085 39 L CA 1.754 56.630 54.840 0.060 0.000 0.755 39 L CB -0.300 41.802 42.059 0.072 0.000 0.904 39 L HN 0.343 nan 8.230 nan 0.000 0.435 40 R N 0.184 120.706 120.500 0.037 0.000 2.070 40 R HA -0.179 4.161 4.340 0.000 0.000 0.233 40 R C 2.435 178.767 176.300 0.054 0.000 1.137 40 R CA 1.835 57.949 56.100 0.023 0.000 0.945 40 R CB -0.391 29.928 30.300 0.031 0.000 0.845 40 R HN 0.455 nan 8.270 nan 0.000 0.430 41 R N 0.431 121.000 120.500 0.114 0.000 2.115 41 R HA 0.073 4.413 4.340 0.000 0.000 0.226 41 R C 2.119 178.596 176.300 0.295 0.000 1.100 41 R CA 1.287 57.505 56.100 0.197 0.000 0.980 41 R CB -0.368 30.066 30.300 0.224 0.000 0.875 41 R HN 0.121 nan 8.270 nan 0.000 0.445 42 A N 1.769 124.713 122.820 0.206 0.000 1.898 42 A HA -0.193 4.127 4.320 0.000 0.000 0.216 42 A C 2.135 179.769 177.584 0.083 0.000 1.181 42 A CA 1.477 53.534 52.037 0.034 0.000 0.620 42 A CB -0.495 18.360 19.000 -0.241 0.000 0.819 42 A HN 0.577 nan 8.150 nan 0.000 0.442 43 E N -0.510 119.651 120.200 -0.065 0.000 2.051 43 E HA -0.206 4.144 4.350 0.000 0.000 0.192 43 E C 2.074 178.648 176.600 -0.044 0.000 0.991 43 E CA 1.518 57.743 56.400 -0.292 0.000 0.799 43 E CB -0.214 29.094 29.700 -0.653 0.000 0.748 43 E HN 0.652 nan 8.360 nan 0.000 0.449 44 M N -0.402 119.223 119.600 0.041 0.000 2.159 44 M HA -0.186 4.294 4.480 0.000 0.000 0.263 44 M C 2.218 178.634 176.300 0.194 0.000 1.063 44 M CA 1.432 56.794 55.300 0.105 0.000 1.110 44 M CB -0.398 32.266 32.600 0.106 0.000 1.374 44 M HN 0.254 nan 8.290 nan 0.000 0.411 45 Y N 1.040 121.427 120.300 0.145 0.000 2.133 45 Y HA -0.295 4.256 4.550 0.000 0.000 0.287 45 Y C 2.590 178.620 175.900 0.217 0.000 1.134 45 Y CA 2.112 60.337 58.100 0.207 0.000 1.133 45 Y CB -0.376 38.295 38.460 0.351 0.000 0.987 45 Y HN 0.160 nan 8.280 nan 0.000 0.502 46 Q N 0.505 120.414 119.800 0.182 0.000 2.119 46 Q HA -0.154 4.186 4.340 0.000 0.000 0.201 46 Q C 1.629 177.672 176.000 0.071 0.000 0.972 46 Q CA 2.066 57.941 55.803 0.119 0.000 0.847 46 Q CB -0.383 28.483 28.738 0.214 0.000 0.903 46 Q HN 0.472 nan 8.270 nan 0.000 0.433 47 D N -1.150 119.296 120.400 0.077 0.000 2.144 47 D HA -0.164 4.476 4.640 0.000 0.000 0.199 47 D C 1.411 177.746 176.300 0.058 0.000 0.984 47 D CA 0.982 55.017 54.000 0.058 0.000 0.834 47 D CB -0.250 40.580 40.800 0.050 0.000 0.955 47 D HN 0.376 nan 8.370 nan 0.000 0.465 48 Y N 0.498 120.768 120.300 -0.051 0.000 2.153 48 Y HA -0.159 4.392 4.550 0.001 0.000 0.289 48 Y C 2.176 178.023 175.900 -0.089 0.000 1.127 48 Y CA 1.282 59.346 58.100 -0.060 0.000 1.131 48 Y CB -0.050 38.374 38.460 -0.059 0.000 0.995 48 Y HN -0.182 nan 8.280 nan 0.000 0.505 49 M N 1.175 120.771 119.600 -0.006 0.000 2.159 49 M HA -0.181 4.299 4.480 0.000 0.000 0.263 49 M C 2.039 178.326 176.300 -0.022 0.000 1.063 49 M CA 1.916 57.195 55.300 -0.034 0.000 1.110 49 M CB -1.125 31.434 32.600 -0.068 0.000 1.374 49 M HN 0.427 nan 8.290 nan 0.000 0.411 50 K N -0.044 120.352 120.400 -0.007 0.000 2.280 50 K HA -0.166 4.154 4.320 0.000 0.000 0.202 50 K C 1.415 177.984 176.600 -0.052 0.000 1.047 50 K CA 1.214 57.499 56.287 -0.003 0.000 0.942 50 K CB -0.344 32.166 32.500 0.017 0.000 0.739 50 K HN 0.454 nan 8.250 nan 0.000 0.457 51 Q N 1.087 120.819 119.800 -0.113 0.000 2.392 51 Q HA 0.112 4.452 4.340 0.000 0.000 0.203 51 Q C -0.338 175.556 176.000 -0.175 0.000 0.917 51 Q CA -0.126 55.591 55.803 -0.143 0.000 0.939 51 Q CB 0.797 29.433 28.738 -0.170 0.000 1.063 51 Q HN 0.077 nan 8.270 nan 0.000 0.516 52 V N 4.540 124.343 119.914 -0.185 0.000 2.427 52 V HA 0.135 4.255 4.120 0.000 0.000 0.268 52 V C -1.861 174.177 176.094 -0.093 0.000 1.046 52 V CA -1.444 60.762 62.300 -0.157 0.000 0.970 52 V CB 0.246 31.995 31.823 -0.125 0.000 1.001 52 V HN 0.115 nan 8.190 nan 0.000 0.476 53 P HA 0.236 nan 4.420 nan 0.000 0.275 53 P C -0.431 176.784 177.300 -0.141 0.000 1.228 53 P CA -0.372 62.667 63.100 -0.102 0.000 0.786 53 P CB 0.955 32.596 31.700 -0.097 0.000 0.927 54 I N 4.038 124.505 120.570 -0.172 0.000 2.556 54 I HA 0.108 4.278 4.170 0.000 0.000 0.284 54 I C -1.815 174.039 176.117 -0.439 0.000 1.114 54 I CA -2.049 59.053 61.300 -0.331 0.000 1.418 54 I CB -0.286 37.563 38.000 -0.252 0.000 1.394 54 I HN 0.171 nan 8.210 nan 0.000 0.552 55 P HA 0.039 nan 4.420 nan 0.000 0.264 55 P C 0.896 177.948 177.300 -0.414 0.000 1.193 55 P CA 0.144 62.952 63.100 -0.488 0.000 0.763 55 P CB 0.435 31.788 31.700 -0.579 0.000 0.810 56 T N -1.041 113.385 114.554 -0.212 0.000 3.009 56 T HA 0.043 4.393 4.350 0.000 0.000 0.258 56 T C 0.722 175.368 174.700 -0.089 0.000 1.063 56 T CA 0.357 62.366 62.100 -0.151 0.000 1.139 56 T CB -0.241 68.569 68.868 -0.097 0.000 0.890 56 T HN 0.199 nan 8.240 nan 0.000 0.471 57 N N 2.450 121.126 118.700 -0.041 0.000 2.434 57 N HA 0.358 5.098 4.740 0.000 0.000 0.272 57 N C -0.524 175.049 175.510 0.106 0.000 1.040 57 N CA -0.318 52.744 53.050 0.019 0.000 0.956 57 N CB 1.062 39.561 38.487 0.021 0.000 1.108 57 N HN 0.245 nan 8.380 nan 0.000 0.481 58 R N 0.583 121.155 120.500 0.120 0.000 2.664 58 R HA 0.556 4.896 4.340 0.000 0.000 0.286 58 R C 0.766 177.170 176.300 0.173 0.000 0.967 58 R CA -0.781 55.471 56.100 0.253 0.000 0.933 58 R CB 1.230 31.655 30.300 0.209 0.000 1.146 58 R HN 0.567 nan 8.270 nan 0.000 0.468 59 G N 0.325 109.234 108.800 0.182 0.000 2.508 59 G HA2 0.212 4.173 3.960 0.000 0.000 0.278 59 G HA3 0.212 4.173 3.960 0.000 0.000 0.278 59 G C -0.298 174.668 174.900 0.110 0.000 1.389 59 G CA -0.365 44.775 45.100 0.068 0.000 1.050 59 G HN 0.441 nan 8.290 nan 0.000 0.522 60 S N -0.878 114.868 115.700 0.076 0.000 2.634 60 S HA 0.338 4.808 4.470 0.000 0.000 0.261 60 S C 0.285 174.950 174.600 0.109 0.000 1.271 60 S CA -0.588 57.663 58.200 0.085 0.000 0.985 60 S CB 0.921 64.156 63.200 0.058 0.000 0.968 60 S HN 0.767 nan 8.310 nan 0.000 0.568 61 L N 0.338 121.628 121.223 0.112 0.000 2.514 61 L HA 0.371 4.711 4.340 0.000 0.000 0.280 61 L C -0.577 176.345 176.870 0.086 0.000 1.223 61 L CA 0.669 55.578 54.840 0.116 0.000 0.864 61 L CB -0.536 41.601 42.059 0.129 0.000 1.118 61 L HN 0.448 nan 8.230 nan 0.000 0.494 62 I N 4.061 124.682 120.570 0.086 0.000 2.330 62 I HA 0.377 4.547 4.170 0.000 0.000 0.286 62 I C -2.036 174.162 176.117 0.134 0.000 1.025 62 I CA -1.856 59.495 61.300 0.085 0.000 1.197 62 I CB 1.079 39.118 38.000 0.066 0.000 1.358 62 I HN 0.548 nan 8.210 nan 0.000 0.467 63 P HA 0.140 nan 4.420 nan 0.000 0.266 63 P C -0.962 176.466 177.300 0.213 0.000 1.195 63 P CA 0.259 63.427 63.100 0.113 0.000 0.768 63 P CB 0.269 31.983 31.700 0.024 0.000 0.838 64 F N -1.556 118.321 119.950 -0.122 0.000 2.654 64 F HA 0.608 5.135 4.527 -0.000 0.000 0.308 64 F C 0.165 175.866 175.800 -0.165 0.000 1.108 64 F CA -0.775 57.145 58.000 -0.134 0.000 0.957 64 F CB 1.292 40.192 39.000 -0.166 0.000 1.309 64 F HN 0.247 nan 8.300 nan 0.000 0.446 65 T N -1.930 112.507 114.554 -0.195 0.000 3.043 65 T HA 0.445 4.795 4.350 0.000 0.000 0.272 65 T C 0.000 174.598 174.700 -0.170 0.000 0.990 65 T CA 0.444 62.378 62.100 -0.276 0.000 0.897 65 T CB -0.359 68.422 68.868 -0.145 0.000 1.111 65 T HN 1.057 nan 8.240 nan 0.000 0.529 66 S N -1.253 114.447 115.700 -0.001 0.000 2.596 66 S HA 0.502 4.972 4.470 0.000 0.000 0.270 66 S C -0.363 174.352 174.600 0.193 0.000 1.155 66 S CA -1.135 57.108 58.200 0.072 0.000 0.827 66 S CB 0.533 63.823 63.200 0.150 0.000 1.130 66 S HN 0.213 nan 8.310 nan 0.000 0.467 67 W N 0.474 121.975 121.300 0.335 0.000 2.388 67 W HA -0.005 4.654 4.660 -0.001 0.000 0.294 67 W C 2.309 178.939 176.519 0.184 0.000 1.212 67 W CA 0.972 58.490 57.345 0.289 0.000 1.271 67 W CB -0.425 29.254 29.460 0.366 0.000 1.126 67 W HN 0.555 nan 8.180 nan 0.000 0.535 68 V N 0.540 120.684 119.914 0.383 0.000 2.343 68 V HA -0.206 3.914 4.120 0.000 0.000 0.247 68 V C 2.404 178.606 176.094 0.181 0.000 1.051 68 V CA 2.031 64.478 62.300 0.246 0.000 1.036 68 V CB -1.572 30.374 31.823 0.205 0.000 0.654 68 V HN 0.363 nan 8.190 nan 0.000 0.451 69 G N 0.083 108.988 108.800 0.176 0.000 2.446 69 G HA2 -0.279 3.682 3.960 0.000 0.000 0.217 69 G HA3 -0.279 3.682 3.960 0.000 0.000 0.217 69 G C 1.587 176.560 174.900 0.123 0.000 1.168 69 G CA 1.223 46.406 45.100 0.137 0.000 0.771 69 G HN 0.448 nan 8.290 nan 0.000 0.551 70 L N 1.907 123.201 121.223 0.119 0.000 2.042 70 L HA -0.083 4.258 4.340 0.000 0.000 0.210 70 L C 3.095 179.964 176.870 -0.001 0.000 1.076 70 L CA 2.673 57.501 54.840 -0.021 0.000 0.749 70 L CB -0.767 41.074 42.059 -0.363 0.000 0.893 70 L HN 0.354 nan 8.230 nan 0.000 0.432 71 S N -0.916 114.817 115.700 0.055 0.000 2.382 71 S HA -0.184 4.286 4.470 0.000 0.000 0.228 71 S C 2.084 176.729 174.600 0.074 0.000 1.027 71 S CA 1.504 59.727 58.200 0.038 0.000 0.991 71 S CB -0.953 62.297 63.200 0.083 0.000 0.823 71 S HN 0.521 nan 8.310 nan 0.000 0.469 72 I N 1.704 122.333 120.570 0.099 0.000 2.202 72 I HA -0.139 4.031 4.170 0.000 0.000 0.242 72 I C 2.766 178.955 176.117 0.121 0.000 1.091 72 I CA 1.254 62.623 61.300 0.115 0.000 1.368 72 I CB -0.534 37.525 38.000 0.097 0.000 1.058 72 I HN 0.317 nan 8.210 nan 0.000 0.410 73 S N 0.666 116.427 115.700 0.101 0.000 2.370 73 S HA -0.224 4.246 4.470 0.000 0.000 0.226 73 S C 2.012 176.705 174.600 0.155 0.000 1.033 73 S CA 1.607 59.872 58.200 0.108 0.000 1.011 73 S CB -0.295 62.957 63.200 0.087 0.000 0.852 73 S HN 0.346 nan 8.310 nan 0.000 0.457 74 M N 0.937 120.623 119.600 0.142 0.000 2.117 74 M HA -0.118 4.362 4.480 0.000 0.000 0.262 74 M C 2.135 178.628 176.300 0.322 0.000 1.065 74 M CA 1.390 56.836 55.300 0.244 0.000 1.114 74 M CB -0.399 32.156 32.600 -0.075 0.000 1.361 74 M HN 0.165 nan 8.290 nan 0.000 0.408 75 K N 0.050 120.587 120.400 0.229 0.000 2.057 75 K HA -0.187 4.133 4.320 0.000 0.000 0.207 75 K C 2.035 178.875 176.600 0.400 0.000 1.049 75 K CA 1.438 57.922 56.287 0.329 0.000 0.931 75 K CB -0.201 32.541 32.500 0.405 0.000 0.714 75 K HN 0.432 nan 8.250 nan 0.000 0.440 76 Q N 0.571 120.537 119.800 0.277 0.000 2.050 76 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 76 Q C 2.190 178.300 176.000 0.183 0.000 0.980 76 Q CA 1.345 57.272 55.803 0.207 0.000 0.840 76 Q CB -0.086 28.731 28.738 0.130 0.000 0.898 76 Q HN 0.282 nan 8.270 nan 0.000 0.424 77 L N -1.377 119.943 121.223 0.162 0.000 2.095 77 L HA -0.112 4.228 4.340 0.000 0.000 0.204 77 L C 1.699 178.548 176.870 -0.034 0.000 1.080 77 L CA 0.968 55.820 54.840 0.020 0.000 0.759 77 L CB -0.140 41.874 42.059 -0.074 0.000 0.914 77 L HN 0.242 nan 8.230 nan 0.000 0.439 78 Y N -0.274 120.141 120.300 0.192 0.000 2.510 78 Y HA 0.218 4.768 4.550 -0.001 0.000 0.273 78 Y C 1.753 177.746 175.900 0.155 0.000 1.119 78 Y CA 0.376 58.589 58.100 0.188 0.000 1.286 78 Y CB 0.087 38.735 38.460 0.312 0.000 1.061 78 Y HN 0.230 nan 8.280 nan 0.000 0.542 79 G N 1.222 110.226 108.800 0.339 0.000 2.273 79 G HA2 -0.272 3.688 3.960 0.000 0.000 0.280 79 G HA3 -0.272 3.688 3.960 0.000 0.000 0.280 79 G C -0.201 174.724 174.900 0.042 0.000 1.047 79 G CA 0.115 45.426 45.100 0.353 0.000 0.869 79 G HN 0.407 nan 8.290 nan 0.000 0.502 80 Q N -0.280 119.364 119.800 -0.260 0.000 2.413 80 Q HA 0.513 4.854 4.340 0.000 0.000 0.276 80 Q C -2.463 172.920 176.000 -1.029 0.000 1.099 80 Q CA -2.132 53.330 55.803 -0.569 0.000 0.814 80 Q CB 3.061 31.757 28.738 -0.069 0.000 1.379 80 Q HN 0.243 nan 8.270 nan 0.000 0.436 81 P HA 0.165 nan 4.420 nan 0.000 0.274 81 P C -0.862 176.432 177.300 -0.011 0.000 1.237 81 P CA -0.075 62.836 63.100 -0.315 0.000 0.793 81 P CB 0.962 32.697 31.700 0.059 0.000 0.977 82 L N 0.743 122.036 121.223 0.116 0.000 2.334 82 L HA 0.405 4.745 4.340 0.000 0.000 0.270 82 L C 1.145 178.192 176.870 0.296 0.000 1.018 82 L CA -1.124 53.821 54.840 0.175 0.000 0.811 82 L CB 0.931 43.055 42.059 0.108 0.000 1.271 82 L HN 0.507 nan 8.230 nan 0.000 0.443 83 H N 0.185 119.406 119.070 0.253 0.000 2.707 83 H HA -0.051 4.505 4.556 0.000 0.000 0.359 83 H C 0.384 175.934 175.328 0.369 0.000 1.113 83 H CA 0.379 56.655 56.048 0.379 0.000 1.422 83 H CB 1.023 30.983 29.762 0.329 0.000 1.443 83 H HN 0.633 nan 8.280 nan 0.000 0.591 84 Y N 3.924 124.380 120.300 0.260 0.000 2.096 84 Y HA -0.331 4.219 4.550 0.000 0.000 0.276 84 Y C 2.015 178.040 175.900 0.208 0.000 1.209 84 Y CA 2.330 60.576 58.100 0.243 0.000 1.137 84 Y CB -0.358 38.245 38.460 0.238 0.000 0.956 84 Y HN 0.614 nan 8.280 nan 0.000 0.506 85 L N -0.979 120.485 121.223 0.400 0.000 2.201 85 L HA -0.193 4.147 4.340 0.000 0.000 0.212 85 L C 2.299 178.957 176.870 -0.353 0.000 1.105 85 L CA 1.566 56.247 54.840 -0.265 0.000 0.775 85 L CB -0.760 40.781 42.059 -0.863 0.000 0.913 85 L HN 0.260 nan 8.230 nan 0.000 0.440 86 T N -0.787 113.764 114.554 -0.005 0.000 2.770 86 T HA -0.082 4.268 4.350 0.000 0.000 0.263 86 T C 1.729 176.399 174.700 -0.049 0.000 1.039 86 T CA 1.067 63.221 62.100 0.090 0.000 1.142 86 T CB -0.178 68.823 68.868 0.221 0.000 0.868 86 T HN 0.287 nan 8.240 nan 0.000 0.435 87 N N 1.152 119.857 118.700 0.009 0.000 2.166 87 N HA -0.065 4.675 4.740 0.000 0.000 0.186 87 N C 1.952 177.413 175.510 -0.081 0.000 1.019 87 N CA 0.729 53.810 53.050 0.052 0.000 0.856 87 N CB -0.595 38.013 38.487 0.201 0.000 0.993 87 N HN 0.204 nan 8.380 nan 0.000 0.426 88 V N 1.451 121.095 119.914 -0.450 0.000 2.307 88 V HA -0.160 3.960 4.120 0.000 0.000 0.245 88 V C 2.391 178.201 176.094 -0.473 0.000 1.045 88 V CA 0.948 62.799 62.300 -0.749 0.000 1.024 88 V CB -0.520 30.699 31.823 -1.007 0.000 0.651 88 V HN 0.173 nan 8.190 nan 0.000 0.449 89 L N -0.229 120.715 121.223 -0.465 0.000 2.042 89 L HA -0.157 4.183 4.340 0.000 0.000 0.210 89 L C 2.185 178.604 176.870 -0.752 0.000 1.076 89 L CA 1.924 56.373 54.840 -0.653 0.000 0.749 89 L CB -0.542 41.091 42.059 -0.711 0.000 0.893 89 L HN 0.209 nan 8.230 nan 0.000 0.432 90 L N -0.972 119.990 121.223 -0.434 0.000 2.046 90 L HA -0.229 4.111 4.340 0.000 0.000 0.208 90 L C 2.650 179.572 176.870 0.085 0.000 1.077 90 L CA 1.678 56.448 54.840 -0.116 0.000 0.747 90 L CB -0.662 41.467 42.059 0.118 0.000 0.896 90 L HN 0.476 nan 8.230 nan 0.000 0.432 91 Q N 0.411 120.240 119.800 0.048 0.000 2.124 91 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 91 Q C 2.346 178.403 176.000 0.095 0.000 0.977 91 Q CA 1.437 57.320 55.803 0.133 0.000 0.850 91 Q CB 0.109 28.962 28.738 0.191 0.000 0.901 91 Q HN 0.402 nan 8.270 nan 0.000 0.429 92 R N -0.812 119.655 120.500 -0.055 0.000 2.092 92 R HA -0.136 4.204 4.340 0.000 0.000 0.231 92 R C 1.975 178.349 176.300 0.123 0.000 1.119 92 R CA 1.379 57.461 56.100 -0.029 0.000 0.970 92 R CB -0.205 29.995 30.300 -0.166 0.000 0.864 92 R HN 0.405 nan 8.270 nan 0.000 0.440 93 W N 1.556 122.844 121.300 -0.019 0.000 2.358 93 W HA -0.129 4.531 4.660 0.000 0.000 0.303 93 W C 1.613 178.281 176.519 0.248 0.000 1.208 93 W CA 0.567 57.898 57.345 -0.022 0.000 1.274 93 W CB -0.799 28.370 29.460 -0.484 0.000 1.138 93 W HN 0.112 nan 8.180 nan 0.000 0.515 94 D N -0.476 120.271 120.400 0.579 0.000 2.117 94 D HA -0.164 4.476 4.640 0.000 0.000 0.197 94 D C 2.033 178.640 176.300 0.511 0.000 0.987 94 D CA 1.380 55.707 54.000 0.545 0.000 0.829 94 D CB -0.501 40.586 40.800 0.478 0.000 0.961 94 D HN 0.297 nan 8.370 nan 0.000 0.460 95 Q N 0.295 120.328 119.800 0.389 0.000 2.170 95 Q HA -0.105 4.235 4.340 0.000 0.000 0.203 95 Q C 2.147 178.381 176.000 0.389 0.000 0.976 95 Q CA 1.422 57.432 55.803 0.347 0.000 0.858 95 Q CB -0.075 28.757 28.738 0.156 0.000 0.907 95 Q HN 0.254 nan 8.270 nan 0.000 0.433 96 S N 0.308 116.196 115.700 0.313 0.000 2.474 96 S HA -0.094 4.376 4.470 0.000 0.000 0.235 96 S C 1.612 176.341 174.600 0.214 0.000 0.997 96 S CA 0.532 58.878 58.200 0.244 0.000 0.949 96 S CB -0.058 63.282 63.200 0.232 0.000 0.766 96 S HN 0.291 nan 8.310 nan 0.000 0.517 97 R N -0.596 120.035 120.500 0.219 0.000 2.240 97 R HA 0.260 4.600 4.340 0.000 0.000 0.203 97 R C -0.412 175.853 176.300 -0.059 0.000 1.011 97 R CA 0.046 56.168 56.100 0.037 0.000 1.007 97 R CB -0.147 30.105 30.300 -0.081 0.000 0.911 97 R HN 0.395 nan 8.270 nan 0.000 0.468 98 F N 0.508 120.501 119.950 0.072 0.000 2.471 98 F HA 0.217 4.744 4.527 0.000 0.000 0.353 98 F C 1.643 177.469 175.800 0.043 0.000 1.113 98 F CA 1.241 59.273 58.000 0.052 0.000 1.262 98 F CB 1.143 40.175 39.000 0.053 0.000 1.146 98 F HN 0.244 nan 8.300 nan 0.000 0.578 99 G N 1.191 110.091 108.800 0.167 0.000 2.176 99 G HA2 -0.257 3.703 3.960 0.000 0.000 0.232 99 G HA3 -0.257 3.703 3.960 0.000 0.000 0.232 99 G C 0.342 175.273 174.900 0.051 0.000 0.986 99 G CA -0.014 45.151 45.100 0.109 0.000 0.643 99 G HN 0.868 nan 8.290 nan 0.000 0.522 100 T N 0.139 114.701 114.554 0.013 0.000 2.926 100 T HA 0.392 4.742 4.350 0.000 0.000 0.307 100 T C 1.394 176.091 174.700 -0.006 0.000 1.059 100 T CA 0.653 62.749 62.100 -0.007 0.000 1.122 100 T CB 0.446 69.290 68.868 -0.041 0.000 0.972 100 T HN 0.098 nan 8.240 nan 0.000 0.545 101 D N 1.970 122.368 120.400 -0.003 0.000 2.269 101 D HA 0.023 4.663 4.640 0.000 0.000 0.208 101 D C 1.271 177.563 176.300 -0.013 0.000 0.963 101 D CA 0.509 54.507 54.000 -0.003 0.000 0.864 101 D CB -0.171 40.630 40.800 0.000 0.000 0.936 101 D HN 0.656 nan 8.370 nan 0.000 0.505 102 S N 0.747 116.434 115.700 -0.023 0.000 2.593 102 S HA 0.084 4.554 4.470 0.000 0.000 0.269 102 S C 0.494 175.071 174.600 -0.039 0.000 1.334 102 S CA -0.746 57.436 58.200 -0.031 0.000 1.015 102 S CB 1.689 64.867 63.200 -0.037 0.000 0.912 102 S HN -0.130 nan 8.310 nan 0.000 0.541 103 E N 1.498 121.675 120.200 -0.038 0.000 2.408 103 E HA 0.091 4.441 4.350 0.000 0.000 0.259 103 E C 0.208 176.771 176.600 -0.061 0.000 1.110 103 E CA -0.142 56.233 56.400 -0.042 0.000 0.929 103 E CB 0.300 29.978 29.700 -0.036 0.000 0.971 103 E HN 0.651 nan 8.360 nan 0.000 0.438 104 E N 1.679 121.840 120.200 -0.066 0.000 2.529 104 E HA -0.108 4.243 4.350 0.000 0.000 0.259 104 E C 0.046 176.592 176.600 -0.089 0.000 0.966 104 E CA 0.709 57.057 56.400 -0.086 0.000 0.937 104 E CB 0.350 30.006 29.700 -0.074 0.000 0.923 104 E HN 0.336 nan 8.360 nan 0.000 0.468 105 Q N 2.494 122.226 119.800 -0.113 0.000 2.315 105 Q HA 0.262 4.603 4.340 0.000 0.000 0.273 105 Q C -0.927 174.978 176.000 -0.158 0.000 1.053 105 Q CA -0.729 55.003 55.803 -0.118 0.000 0.817 105 Q CB 1.680 30.353 28.738 -0.108 0.000 1.326 105 Q HN 0.351 nan 8.270 nan 0.000 0.423 106 R N 2.256 122.652 120.500 -0.173 0.000 2.570 106 R HA -0.022 4.318 4.340 0.000 0.000 0.277 106 R C 1.134 177.237 176.300 -0.328 0.000 1.039 106 R CA -0.186 55.767 56.100 -0.245 0.000 1.065 106 R CB 0.470 30.622 30.300 -0.247 0.000 0.964 106 R HN 0.614 nan 8.270 nan 0.000 0.428 107 L N 3.416 124.372 121.223 -0.446 0.000 2.081 107 L HA -0.220 4.120 4.340 0.000 0.000 0.212 107 L C 1.529 177.944 176.870 -0.759 0.000 1.080 107 L CA 2.104 56.594 54.840 -0.583 0.000 0.754 107 L CB -0.471 41.152 42.059 -0.725 0.000 0.893 107 L HN 0.741 nan 8.230 nan 0.000 0.433 108 D N -2.467 117.339 120.400 -0.989 0.000 2.378 108 D HA -0.074 4.566 4.640 0.000 0.000 0.227 108 D C 1.577 177.674 176.300 -0.337 0.000 1.012 108 D CA 0.828 54.378 54.000 -0.751 0.000 0.905 108 D CB -0.348 40.021 40.800 -0.718 0.000 0.895 108 D HN 0.295 nan 8.370 nan 0.000 0.532 109 S N -0.615 114.917 115.700 -0.280 0.000 2.528 109 S HA 0.227 4.697 4.470 0.000 0.000 0.219 109 S C 1.746 176.279 174.600 -0.112 0.000 0.985 109 S CA -0.113 57.992 58.200 -0.160 0.000 0.914 109 S CB 0.136 63.252 63.200 -0.140 0.000 0.776 109 S HN 0.328 nan 8.310 nan 0.000 0.526 110 I N 0.268 120.757 120.570 -0.136 0.000 2.947 110 I HA 0.184 4.354 4.170 0.000 0.000 0.263 110 I C -0.179 175.932 176.117 -0.010 0.000 1.130 110 I CA 0.562 61.821 61.300 -0.068 0.000 1.448 110 I CB 0.303 38.259 38.000 -0.075 0.000 1.222 110 I HN 0.127 nan 8.210 nan 0.000 0.453 111 I N 1.283 121.850 120.570 -0.006 0.000 2.389 111 I HA 0.217 4.387 4.170 0.000 0.000 0.288 111 I C 0.038 176.260 176.117 0.175 0.000 0.999 111 I CA -0.468 60.904 61.300 0.120 0.000 1.129 111 I CB 0.724 38.851 38.000 0.212 0.000 1.288 111 I HN 0.165 nan 8.210 nan 0.000 0.444 112 H N 8.463 127.595 119.070 0.103 0.000 2.928 112 H HA 0.086 4.643 4.556 0.001 0.000 0.338 112 H C -1.734 173.709 175.328 0.191 0.000 1.047 112 H CA -0.780 55.337 56.048 0.114 0.000 1.435 112 H CB 1.600 31.407 29.762 0.074 0.000 1.428 112 H HN 0.282 nan 8.280 nan 0.000 0.590 113 P HA -0.135 nan 4.420 nan 0.000 0.217 113 P C 1.356 178.765 177.300 0.182 0.000 1.148 113 P CA 1.627 64.824 63.100 0.161 0.000 0.828 113 P CB 0.242 31.986 31.700 0.074 0.000 0.783 114 T N -0.615 114.208 114.554 0.449 0.000 2.746 114 T HA -0.124 4.226 4.350 0.000 0.000 0.267 114 T C 1.634 176.455 174.700 0.200 0.000 1.039 114 T CA 1.383 63.660 62.100 0.296 0.000 1.142 114 T CB -0.448 68.575 68.868 0.259 0.000 0.866 114 T HN 0.243 nan 8.240 nan 0.000 0.444 115 K N 1.081 121.613 120.400 0.221 0.000 2.057 115 K HA 0.102 4.422 4.320 0.000 0.000 0.206 115 K C 2.653 179.343 176.600 0.149 0.000 1.050 115 K CA 1.046 57.423 56.287 0.149 0.000 0.935 115 K CB -0.247 32.337 32.500 0.140 0.000 0.715 115 K HN 0.252 nan 8.250 nan 0.000 0.439 116 A N 1.612 124.518 122.820 0.143 0.000 1.877 116 A HA -0.252 4.068 4.320 0.000 0.000 0.216 116 A C 2.122 179.738 177.584 0.053 0.000 1.186 116 A CA 1.766 53.874 52.037 0.119 0.000 0.620 116 A CB -0.512 18.271 19.000 -0.362 0.000 0.822 116 A HN 0.401 nan 8.150 nan 0.000 0.443 117 E N -0.189 119.982 120.200 -0.048 0.000 2.077 117 E HA -0.131 4.219 4.350 0.000 0.000 0.193 117 E C 2.142 178.761 176.600 0.031 0.000 0.989 117 E CA 1.031 57.391 56.400 -0.068 0.000 0.800 117 E CB -0.265 29.449 29.700 0.025 0.000 0.746 117 E HN 0.526 nan 8.360 nan 0.000 0.452 118 A N 0.379 123.285 122.820 0.142 0.000 1.908 118 A HA -0.192 4.128 4.320 0.000 0.000 0.218 118 A C 2.378 180.048 177.584 0.144 0.000 1.181 118 A CA 2.106 54.256 52.037 0.188 0.000 0.627 118 A CB -1.019 18.065 19.000 0.140 0.000 0.818 118 A HN 0.355 nan 8.150 nan 0.000 0.445 119 T N 0.409 115.028 114.554 0.109 0.000 2.684 119 T HA -0.130 4.220 4.350 0.000 0.000 0.267 119 T C 1.798 176.552 174.700 0.091 0.000 1.036 119 T CA 1.599 63.757 62.100 0.097 0.000 1.148 119 T CB -0.432 68.484 68.868 0.080 0.000 0.863 119 T HN 0.442 nan 8.240 nan 0.000 0.436 120 I N -0.787 119.810 120.570 0.045 0.000 2.226 120 I HA -0.167 4.003 4.170 0.000 0.000 0.245 120 I C 2.249 178.309 176.117 -0.095 0.000 1.100 120 I CA 1.428 62.692 61.300 -0.059 0.000 1.374 120 I CB -0.330 37.550 38.000 -0.201 0.000 1.057 120 I HN 0.362 nan 8.210 nan 0.000 0.413 121 W N 0.670 121.962 121.300 -0.013 0.000 2.402 121 W HA -0.118 4.542 4.660 0.000 0.000 0.286 121 W C 2.398 178.884 176.519 -0.056 0.000 1.221 121 W CA 0.198 57.507 57.345 -0.059 0.000 1.257 121 W CB -0.248 29.157 29.460 -0.092 0.000 1.120 121 W HN 0.062 nan 8.180 nan 0.000 0.551 122 L N -0.026 121.305 121.223 0.179 0.000 2.027 122 L HA -0.224 4.116 4.340 0.000 0.000 0.206 122 L C 2.536 179.394 176.870 -0.020 0.000 1.074 122 L CA 1.451 56.333 54.840 0.070 0.000 0.745 122 L CB -1.343 40.748 42.059 0.053 0.000 0.898 122 L HN -0.016 nan 8.230 nan 0.000 0.433 123 V N -2.653 117.228 119.914 -0.055 0.000 2.427 123 V HA -0.204 3.916 4.120 0.000 0.000 0.248 123 V C 2.337 178.227 176.094 -0.340 0.000 1.051 123 V CA 1.813 63.964 62.300 -0.248 0.000 1.048 123 V CB -0.654 31.030 31.823 -0.232 0.000 0.666 123 V HN 0.398 nan 8.190 nan 0.000 0.456 124 E N 1.371 121.530 120.200 -0.069 0.000 2.077 124 E HA -0.265 4.085 4.350 0.000 0.000 0.193 124 E C 2.220 178.845 176.600 0.042 0.000 0.989 124 E CA 2.046 58.483 56.400 0.061 0.000 0.800 124 E CB -0.490 29.313 29.700 0.172 0.000 0.746 124 E HN 0.816 nan 8.360 nan 0.000 0.452 125 E N -0.322 119.898 120.200 0.032 0.000 2.110 125 E HA -0.167 4.183 4.350 0.000 0.000 0.193 125 E C 2.065 178.636 176.600 -0.049 0.000 0.988 125 E CA 1.355 57.760 56.400 0.007 0.000 0.804 125 E CB -0.179 29.525 29.700 0.006 0.000 0.745 125 E HN 0.392 nan 8.360 nan 0.000 0.458 126 I N 0.114 120.606 120.570 -0.130 0.000 2.179 126 I HA -0.291 3.879 4.170 0.000 0.000 0.242 126 I C 2.025 178.073 176.117 -0.114 0.000 1.088 126 I CA 1.559 62.765 61.300 -0.157 0.000 1.357 126 I CB -0.345 37.506 38.000 -0.249 0.000 1.051 126 I HN 0.254 nan 8.210 nan 0.000 0.409 127 H N -0.186 118.797 119.070 -0.145 0.000 2.462 127 H HA -0.000 4.556 4.556 0.001 0.000 0.292 127 H C 2.334 177.445 175.328 -0.361 0.000 1.049 127 H CA 0.437 56.276 56.048 -0.349 0.000 1.334 127 H CB 0.146 29.638 29.762 -0.450 0.000 1.404 127 H HN 0.225 nan 8.280 nan 0.000 0.544 128 R N 0.247 120.749 120.500 0.003 0.000 2.090 128 R HA 0.001 4.341 4.340 0.000 0.000 0.228 128 R C 1.644 177.964 176.300 0.034 0.000 1.110 128 R CA 0.869 57.011 56.100 0.070 0.000 0.973 128 R CB 0.162 30.508 30.300 0.076 0.000 0.869 128 R HN 0.296 nan 8.270 nan 0.000 0.440 129 L N -0.457 120.768 121.223 0.003 0.000 2.590 129 L HA 0.091 4.431 4.340 0.000 0.000 0.227 129 L C 1.882 178.748 176.870 -0.007 0.000 1.099 129 L CA 0.701 55.539 54.840 -0.003 0.000 0.872 129 L CB 0.277 42.327 42.059 -0.016 0.000 1.088 129 L HN 0.298 nan 8.230 nan 0.000 0.479 130 T N -4.083 110.463 114.554 -0.014 0.000 2.999 130 T HA 0.244 4.595 4.350 0.000 0.000 0.247 130 T C -1.597 173.087 174.700 -0.027 0.000 1.012 130 T CA -0.256 61.830 62.100 -0.024 0.000 1.048 130 T CB -0.873 67.972 68.868 -0.039 0.000 1.020 130 T HN -0.023 nan 8.240 nan 0.000 0.478 131 P HA 0.433 nan 4.420 nan 0.000 0.282 131 P C -0.198 177.111 177.300 0.014 0.000 1.249 131 P CA -0.203 62.884 63.100 -0.021 0.000 0.806 131 P CB 1.468 33.190 31.700 0.036 0.000 0.984 132 S N 0.538 116.226 115.700 -0.019 0.000 2.601 132 S HA 0.094 4.564 4.470 0.000 0.000 0.271 132 S C 1.511 176.098 174.600 -0.022 0.000 1.305 132 S CA -0.390 57.787 58.200 -0.039 0.000 1.022 132 S CB 0.202 63.333 63.200 -0.115 0.000 0.940 132 S HN 0.682 nan 8.310 nan 0.000 0.525 133 H N 1.562 120.623 119.070 -0.015 0.000 2.457 133 H HA -0.036 4.520 4.556 0.000 0.000 0.294 133 H C 1.338 176.587 175.328 -0.130 0.000 1.064 133 H CA 0.958 56.963 56.048 -0.072 0.000 1.330 133 H CB -0.387 29.354 29.762 -0.036 0.000 1.395 133 H HN 0.480 nan 8.280 nan 0.000 0.541 134 L N 1.271 122.208 121.223 -0.476 0.000 2.042 134 L HA -0.177 4.163 4.340 0.000 0.000 0.210 134 L C 2.834 179.594 176.870 -0.183 0.000 1.076 134 L CA 2.074 56.746 54.840 -0.280 0.000 0.749 134 L CB -1.250 40.643 42.059 -0.276 0.000 0.893 134 L HN 0.387 nan 8.230 nan 0.000 0.432 135 H N -1.619 117.315 119.070 -0.227 0.000 2.353 135 H HA -0.173 4.383 4.556 0.000 0.000 0.300 135 H C 2.155 177.302 175.328 -0.301 0.000 1.090 135 H CA 1.721 57.648 56.048 -0.202 0.000 1.327 135 H CB 0.169 29.845 29.762 -0.144 0.000 1.383 135 H HN 0.071 nan 8.280 nan 0.000 0.508 136 M N 0.145 119.515 119.600 -0.384 0.000 2.117 136 M HA -0.075 4.405 4.480 0.000 0.000 0.262 136 M C 2.619 178.216 176.300 -1.171 0.000 1.065 136 M CA 1.471 56.254 55.300 -0.862 0.000 1.114 136 M CB -1.428 30.645 32.600 -0.880 0.000 1.361 136 M HN 0.491 nan 8.290 nan 0.000 0.408 137 A N 0.161 122.561 122.820 -0.700 0.000 1.902 137 A HA -0.145 4.175 4.320 0.000 0.000 0.217 137 A C 2.269 179.643 177.584 -0.349 0.000 1.181 137 A CA 1.381 53.141 52.037 -0.462 0.000 0.623 137 A CB -0.924 17.949 19.000 -0.211 0.000 0.818 137 A HN 0.420 nan 8.150 nan 0.000 0.443 138 L N -0.115 120.904 121.223 -0.340 0.000 2.042 138 L HA -0.133 4.207 4.340 0.000 0.000 0.210 138 L C 2.293 178.998 176.870 -0.275 0.000 1.076 138 L CA 1.727 56.407 54.840 -0.267 0.000 0.749 138 L CB -0.469 41.436 42.059 -0.257 0.000 0.893 138 L HN 0.415 nan 8.230 nan 0.000 0.432 139 L N -2.078 118.895 121.223 -0.417 0.000 2.046 139 L HA -0.229 4.111 4.340 0.000 0.000 0.208 139 L C 2.464 179.304 176.870 -0.050 0.000 1.077 139 L CA 1.212 55.905 54.840 -0.245 0.000 0.747 139 L CB -0.843 41.060 42.059 -0.258 0.000 0.896 139 L HN 0.414 nan 8.230 nan 0.000 0.432 140 W N 0.639 121.696 121.300 -0.405 0.000 2.402 140 W HA -0.078 4.582 4.660 -0.000 0.000 0.286 140 W C 2.680 178.966 176.519 -0.388 0.000 1.221 140 W CA 0.457 57.461 57.345 -0.569 0.000 1.257 140 W CB -0.896 27.913 29.460 -1.086 0.000 1.120 140 W HN 0.129 nan 8.180 nan 0.000 0.551 141 R N -0.202 120.257 120.500 -0.068 0.000 2.159 141 R HA -0.098 4.242 4.340 0.000 0.000 0.237 141 R C 1.809 178.116 176.300 0.011 0.000 1.131 141 R CA 1.525 57.603 56.100 -0.036 0.000 0.982 141 R CB -0.492 29.777 30.300 -0.051 0.000 0.868 141 R HN -0.054 nan 8.270 nan 0.000 0.453 142 S N -0.298 115.413 115.700 0.018 0.000 2.540 142 S HA 0.005 4.475 4.470 0.000 0.000 0.218 142 S C -0.344 174.309 174.600 0.088 0.000 0.977 142 S CA -0.175 58.049 58.200 0.039 0.000 0.918 142 S CB 0.398 63.605 63.200 0.012 0.000 0.806 142 S HN 0.166 nan 8.310 nan 0.000 0.496 143 D N 1.205 121.694 120.400 0.147 0.000 2.420 143 D HA 0.355 4.995 4.640 0.000 0.000 0.255 143 D C -2.273 174.195 176.300 0.281 0.000 1.185 143 D CA -2.237 51.891 54.000 0.215 0.000 0.904 143 D CB 1.531 42.518 40.800 0.312 0.000 1.102 143 D HN -0.117 nan 8.370 nan 0.000 0.534 144 P HA -0.043 nan 4.420 nan 0.000 0.221 144 P C 0.915 178.312 177.300 0.162 0.000 1.145 144 P CA 0.830 64.046 63.100 0.192 0.000 0.795 144 P CB 0.174 31.943 31.700 0.115 0.000 0.775 145 M N -1.796 117.867 119.600 0.105 0.000 2.560 145 M HA 0.159 4.639 4.480 0.000 0.000 0.297 145 M C 0.983 177.147 176.300 -0.227 0.000 1.201 145 M CA -0.297 54.921 55.300 -0.137 0.000 0.973 145 M CB -0.918 31.649 32.600 -0.054 0.000 1.401 145 M HN 0.081 nan 8.290 nan 0.000 0.497 146 Y N 0.412 120.685 120.300 -0.045 0.000 2.207 146 Y HA -0.248 4.302 4.550 0.000 0.000 0.287 146 Y C 2.388 178.151 175.900 -0.229 0.000 1.156 146 Y CA 2.046 60.134 58.100 -0.020 0.000 1.182 146 Y CB -1.446 36.746 38.460 -0.445 0.000 0.979 146 Y HN 0.502 nan 8.280 nan 0.000 0.521 147 H N 0.513 118.940 119.070 -1.071 0.000 2.489 147 H HA -0.082 4.474 4.556 0.000 0.000 0.293 147 H C 1.865 176.962 175.328 -0.384 0.000 1.066 147 H CA 1.346 56.923 56.048 -0.785 0.000 1.305 147 H CB -0.897 28.372 29.762 -0.821 0.000 1.386 147 H HN 0.542 nan 8.280 nan 0.000 0.551 148 S N 0.094 115.261 115.700 -0.889 0.000 2.555 148 S HA -0.036 4.434 4.470 0.000 0.000 0.230 148 S C 1.080 175.287 174.600 -0.655 0.000 0.978 148 S CA 0.115 57.902 58.200 -0.688 0.000 0.934 148 S CB -0.666 62.050 63.200 -0.807 0.000 0.766 148 S HN 0.293 nan 8.310 nan 0.000 0.533 149 F N 1.163 121.011 119.950 -0.170 0.000 2.639 149 F HA 0.543 5.070 4.527 0.000 0.000 0.302 149 F C 0.287 176.104 175.800 0.029 0.000 1.097 149 F CA -0.758 57.193 58.000 -0.082 0.000 1.294 149 F CB 0.235 39.108 39.000 -0.212 0.000 1.027 149 F HN 0.119 nan 8.300 nan 0.000 0.550 150 I N 0.477 121.101 120.570 0.090 0.000 2.354 150 I HA 0.180 4.350 4.170 0.000 0.000 0.292 150 I C -0.171 176.009 176.117 0.105 0.000 0.989 150 I CA -0.759 60.593 61.300 0.086 0.000 1.188 150 I CB 0.944 38.866 38.000 -0.130 0.000 1.342 150 I HN -0.109 nan 8.210 nan 0.000 0.457 151 D N 7.846 128.375 120.400 0.215 0.000 2.362 151 D HA 0.215 4.855 4.640 0.000 0.000 0.242 151 D C -1.898 174.520 176.300 0.196 0.000 1.132 151 D CA -0.614 53.529 54.000 0.238 0.000 0.907 151 D CB 0.868 41.916 40.800 0.415 0.000 1.195 151 D HN 0.303 nan 8.370 nan 0.000 0.429 152 P HA 0.123 nan 4.420 nan 0.000 0.274 152 P C 0.175 177.559 177.300 0.140 0.000 1.260 152 P CA -0.486 62.646 63.100 0.053 0.000 0.793 152 P CB 0.926 32.594 31.700 -0.054 0.000 1.048 153 I N 0.407 121.021 120.570 0.073 0.000 2.648 153 I HA 0.055 4.225 4.170 0.000 0.000 0.284 153 I C 0.771 176.989 176.117 0.168 0.000 1.153 153 I CA 0.428 61.811 61.300 0.138 0.000 1.426 153 I CB -0.837 37.187 38.000 0.041 0.000 1.381 153 I HN 0.248 nan 8.210 nan 0.000 0.571 154 F N 5.831 125.841 119.950 0.099 0.000 2.425 154 F HA 0.388 4.915 4.527 0.001 0.000 0.331 154 F C -1.493 174.368 175.800 0.102 0.000 1.085 154 F CA -1.896 56.167 58.000 0.106 0.000 1.028 154 F CB 0.761 39.844 39.000 0.139 0.000 1.177 154 F HN 0.331 nan 8.300 nan 0.000 0.487 155 P HA 0.060 nan 4.420 nan 0.000 0.269 155 P C -0.638 176.769 177.300 0.179 0.000 1.215 155 P CA -0.242 62.955 63.100 0.160 0.000 0.780 155 P CB 0.591 32.358 31.700 0.112 0.000 0.898 156 E N 0.000 120.278 120.200 0.131 0.000 2.725 156 E HA 0.000 4.350 4.350 0.000 0.000 0.291 156 E CA 0.000 56.465 56.400 0.109 0.000 0.976 156 E CB 0.000 29.750 29.700 0.084 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440