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 3owr_1_C DATA FIRST_RESID 32 DATA SEQUENCE PAYEEAEITK VGAYHRFYSG DKDAITGENI VAEKELDRTN NIDSEHGVAT DATA SEQUENCE AVFTIPAAGG KFTEAERAKV SLSNLVVYVN VSTAARVTPL DGSPKFGVPA DATA SEQUENCE DWTREHKYSV XAADGTKKIW TVKVTLNK 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 32 P HA 0.000 nan 4.420 nan 0.000 0.216 32 P C 0.000 177.311 177.300 0.019 0.000 1.155 32 P CA 0.000 63.109 63.100 0.015 0.000 0.800 32 P CB 0.000 31.707 31.700 0.012 0.000 0.726 33 A N -1.999 120.831 122.820 0.017 0.000 2.167 33 A HA 0.370 4.690 4.320 -0.000 0.000 0.214 33 A C 2.227 179.824 177.584 0.022 0.000 1.151 33 A CA 2.184 54.233 52.037 0.019 0.000 0.735 33 A CB -1.321 17.688 19.000 0.014 0.000 0.802 33 A HN 1.397 nan 8.150 nan 0.000 0.467 34 Y N -1.567 118.745 120.300 0.021 0.000 2.509 34 Y HA 0.230 4.780 4.550 -0.000 0.000 0.293 34 Y C 2.233 178.150 175.900 0.029 0.000 1.133 34 Y CA 1.782 59.896 58.100 0.023 0.000 1.283 34 Y CB -1.073 37.398 38.460 0.019 0.000 1.001 34 Y HN 0.622 nan 8.280 nan 0.000 0.555 35 E N 0.848 121.067 120.200 0.031 0.000 2.474 35 E HA 0.160 4.510 4.350 -0.000 0.000 0.195 35 E C 0.186 176.815 176.600 0.049 0.000 1.039 35 E CA 0.225 56.647 56.400 0.036 0.000 0.881 35 E CB -0.244 29.474 29.700 0.030 0.000 0.970 35 E HN 0.851 nan 8.360 nan 0.000 0.486 36 E N -0.565 119.665 120.200 0.051 0.000 2.283 36 E HA 0.591 4.941 4.350 -0.000 0.000 0.278 36 E C -0.436 176.217 176.600 0.088 0.000 1.027 36 E CA -0.116 56.325 56.400 0.068 0.000 0.843 36 E CB 1.738 31.471 29.700 0.055 0.000 1.062 36 E HN 0.305 nan 8.360 nan 0.000 0.401 37 A N 3.881 126.783 122.820 0.136 0.000 2.992 37 A HA 0.147 4.467 4.320 -0.000 0.000 0.263 37 A C -0.492 177.286 177.584 0.324 0.000 0.928 37 A CA -0.546 51.604 52.037 0.189 0.000 1.061 37 A CB 0.350 19.466 19.000 0.193 0.000 1.173 37 A HN 0.408 nan 8.150 nan 0.000 0.482 38 E N 0.153 120.476 120.200 0.205 0.000 2.214 38 E HA 0.450 4.800 4.350 -0.000 0.000 0.274 38 E C -0.548 175.906 176.600 -0.243 0.000 0.977 38 E CA -0.466 56.047 56.400 0.190 0.000 0.827 38 E CB 1.861 31.655 29.700 0.158 0.000 1.130 38 E HN 0.493 nan 8.360 nan 0.000 0.394 39 I N 1.620 121.672 120.570 -0.864 0.000 2.395 39 I HA 0.017 4.187 4.170 -0.000 0.000 0.289 39 I C 1.488 177.308 176.117 -0.495 0.000 1.023 39 I CA 0.141 60.944 61.300 -0.828 0.000 1.350 39 I CB 0.844 38.105 38.000 -1.232 0.000 1.409 39 I HN 0.570 nan 8.210 nan 0.000 0.507 40 T N 1.718 116.082 114.554 -0.317 0.000 2.985 40 T HA 0.218 4.568 4.350 -0.000 0.000 0.254 40 T C 0.326 174.914 174.700 -0.185 0.000 1.021 40 T CA -0.163 61.821 62.100 -0.194 0.000 0.957 40 T CB 0.350 69.144 68.868 -0.123 0.000 1.047 40 T HN 0.577 nan 8.240 nan 0.000 0.511 41 K N 0.622 120.875 120.400 -0.245 0.000 2.572 41 K HA 0.531 4.850 4.320 -0.000 0.000 0.263 41 K C -2.356 174.036 176.600 -0.347 0.000 0.932 41 K CA -0.677 55.468 56.287 -0.237 0.000 0.838 41 K CB 2.642 35.038 32.500 -0.175 0.000 1.366 41 K HN -0.003 nan 8.250 nan 0.000 0.425 42 V N 2.293 122.008 119.914 -0.332 0.000 2.444 42 V HA 0.687 4.807 4.120 -0.000 0.000 0.294 42 V C 0.238 176.150 176.094 -0.303 0.000 1.022 42 V CA -0.512 61.558 62.300 -0.383 0.000 0.850 42 V CB 1.326 32.979 31.823 -0.284 0.000 0.992 42 V HN 0.875 nan 8.190 nan 0.000 0.426 43 G N 2.735 111.121 108.800 -0.690 0.000 2.630 43 G HA2 0.916 4.876 3.960 -0.000 0.000 0.296 43 G HA3 0.916 4.876 3.960 -0.000 0.000 0.296 43 G C -1.118 173.320 174.900 -0.770 0.000 1.285 43 G CA -0.342 44.296 45.100 -0.769 0.000 0.958 43 G HN 1.140 nan 8.290 nan 0.000 0.479 44 A N -0.485 121.949 122.820 -0.644 0.000 2.572 44 A HA 0.915 5.235 4.320 -0.000 0.000 0.295 44 A C -1.365 176.153 177.584 -0.109 0.000 1.072 44 A CA -0.738 50.920 52.037 -0.630 0.000 0.691 44 A CB 1.440 19.540 19.000 -1.499 0.000 1.291 44 A HN 1.874 nan 8.150 nan 0.000 0.404 45 Y N -1.177 119.064 120.300 -0.098 0.000 2.625 45 Y HA 0.798 5.348 4.550 -0.000 0.000 0.338 45 Y C -0.916 175.005 175.900 0.035 0.000 1.123 45 Y CA -1.045 57.030 58.100 -0.042 0.000 1.046 45 Y CB 1.091 39.525 38.460 -0.042 0.000 1.299 45 Y HN 0.888 nan 8.280 nan 0.000 0.464 46 H N 1.313 120.450 119.070 0.112 0.000 2.727 46 H HA 0.609 5.165 4.556 -0.000 0.000 0.330 46 H C -1.248 174.259 175.328 0.297 0.000 0.986 46 H CA -0.784 55.342 56.048 0.130 0.000 1.251 46 H CB 1.099 30.941 29.762 0.134 0.000 1.493 46 H HN 0.787 nan 8.280 nan 0.000 0.515 47 R N 3.990 124.409 120.500 -0.136 0.000 2.540 47 R HA 0.471 4.810 4.340 -0.000 0.000 0.287 47 R C -1.218 174.937 176.300 -0.242 0.000 0.980 47 R CA -0.780 55.230 56.100 -0.150 0.000 0.966 47 R CB 1.064 31.311 30.300 -0.087 0.000 1.106 47 R HN 0.581 nan 8.270 nan 0.000 0.480 48 F N -0.754 118.998 119.950 -0.329 0.000 2.688 48 F HA 0.330 4.857 4.527 -0.000 0.000 0.308 48 F C -1.629 174.046 175.800 -0.209 0.000 1.117 48 F CA -1.578 56.282 58.000 -0.234 0.000 0.976 48 F CB 0.363 39.337 39.000 -0.042 0.000 1.291 48 F HN 0.291 nan 8.300 nan 0.000 0.439 49 Y N 1.832 122.183 120.300 0.086 0.000 2.544 49 Y HA 0.244 4.794 4.550 -0.000 0.000 0.330 49 Y C 1.843 177.809 175.900 0.110 0.000 1.136 49 Y CA 0.861 58.972 58.100 0.019 0.000 1.417 49 Y CB 1.049 39.543 38.460 0.056 0.000 1.229 49 Y HN 0.820 nan 8.280 nan 0.000 0.532 50 S N 1.451 117.204 115.700 0.089 0.000 2.453 50 S HA 0.069 4.538 4.470 -0.000 0.000 0.231 50 S C 1.794 176.511 174.600 0.195 0.000 1.005 50 S CA 0.499 58.786 58.200 0.145 0.000 0.949 50 S CB -0.357 62.846 63.200 0.004 0.000 0.774 50 S HN 1.273 nan 8.310 nan 0.000 0.510 51 G N 0.802 109.707 108.800 0.176 0.000 2.195 51 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.246 51 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.246 51 G C -0.371 174.575 174.900 0.076 0.000 0.984 51 G CA 0.157 45.327 45.100 0.117 0.000 0.633 51 G HN 0.575 nan 8.290 nan 0.000 0.525 52 D N 0.770 121.214 120.400 0.073 0.000 2.253 52 D HA 0.535 5.174 4.640 -0.000 0.000 0.249 52 D C 0.387 176.712 176.300 0.041 0.000 1.049 52 D CA 0.132 54.160 54.000 0.046 0.000 0.929 52 D CB 1.105 41.926 40.800 0.035 0.000 1.176 52 D HN 0.315 nan 8.370 nan 0.000 0.437 53 K N 0.646 121.061 120.400 0.025 0.000 2.259 53 K HA 0.225 4.545 4.320 -0.000 0.000 0.249 53 K C -0.824 175.783 176.600 0.011 0.000 0.942 53 K CA -0.884 55.414 56.287 0.019 0.000 0.816 53 K CB 1.822 34.328 32.500 0.010 0.000 1.155 53 K HN 0.256 nan 8.250 nan 0.000 0.428 54 D N 1.467 121.872 120.400 0.008 0.000 2.371 54 D HA 0.097 4.736 4.640 -0.000 0.000 0.256 54 D C 0.944 177.245 176.300 0.001 0.000 1.193 54 D CA 0.146 54.147 54.000 0.002 0.000 0.881 54 D CB 1.220 42.019 40.800 -0.002 0.000 1.143 54 D HN 0.575 nan 8.370 nan 0.000 0.473 55 A N 4.429 127.249 122.820 0.000 0.000 1.873 55 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 55 A C 2.685 180.268 177.584 -0.001 0.000 1.193 55 A CA 2.900 54.937 52.037 -0.000 0.000 0.629 55 A CB -1.427 17.573 19.000 -0.000 0.000 0.826 55 A HN 0.774 nan 8.150 nan 0.000 0.447 56 I N -0.322 120.246 120.570 -0.003 0.000 2.142 56 I HA -0.154 4.015 4.170 -0.000 0.000 0.240 56 I C 2.822 178.937 176.117 -0.003 0.000 1.078 56 I CA 2.984 64.281 61.300 -0.003 0.000 1.343 56 I CB -2.159 35.838 38.000 -0.005 0.000 1.046 56 I HN 0.678 nan 8.210 nan 0.000 0.405 57 T N -2.923 111.629 114.554 -0.003 0.000 3.057 57 T HA 0.381 4.731 4.350 -0.000 0.000 0.254 57 T C 1.864 176.563 174.700 -0.001 0.000 1.094 57 T CA 1.186 63.284 62.100 -0.003 0.000 1.088 57 T CB -0.036 68.830 68.868 -0.003 0.000 0.934 57 T HN 2.249 nan 8.240 nan 0.000 0.497 58 G N 1.380 110.180 108.800 -0.001 0.000 2.184 58 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.264 58 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.264 58 G C -0.186 174.716 174.900 0.003 0.000 0.975 58 G CA 0.210 45.310 45.100 -0.000 0.000 0.642 58 G HN 0.675 nan 8.290 nan 0.000 0.536 59 E N 0.858 121.062 120.200 0.006 0.000 2.383 59 E HA 0.252 4.601 4.350 -0.000 0.000 0.264 59 E C 0.279 176.896 176.600 0.028 0.000 1.050 59 E CA -0.668 55.741 56.400 0.015 0.000 0.896 59 E CB 0.373 30.081 29.700 0.014 0.000 0.982 59 E HN 0.274 nan 8.360 nan 0.000 0.424 60 N N 1.887 120.618 118.700 0.052 0.000 2.454 60 N HA 0.040 4.780 4.740 -0.000 0.000 0.254 60 N C -0.381 175.197 175.510 0.114 0.000 1.228 60 N CA 0.173 53.283 53.050 0.100 0.000 0.900 60 N CB 0.450 39.030 38.487 0.156 0.000 1.089 60 N HN 0.306 nan 8.380 nan 0.000 0.449 61 I N 1.940 122.568 120.570 0.097 0.000 2.342 61 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 61 I C 0.119 176.216 176.117 -0.032 0.000 1.010 61 I CA -0.619 60.691 61.300 0.016 0.000 1.308 61 I CB 0.723 38.717 38.000 -0.010 0.000 1.400 61 I HN 0.028 nan 8.210 nan 0.000 0.488 62 V N 6.082 125.896 119.914 -0.167 0.000 2.357 62 V HA 0.567 4.686 4.120 -0.000 0.000 0.284 62 V C 0.561 176.409 176.094 -0.410 0.000 1.018 62 V CA -0.736 61.341 62.300 -0.372 0.000 0.841 62 V CB 1.436 33.004 31.823 -0.425 0.000 0.991 62 V HN 0.887 nan 8.190 nan 0.000 0.437 63 A N 4.249 126.671 122.820 -0.664 0.000 2.316 63 A HA 0.687 5.007 4.320 -0.000 0.000 0.284 63 A C -0.057 177.196 177.584 -0.551 0.000 1.115 63 A CA -0.374 51.282 52.037 -0.636 0.000 0.812 63 A CB 0.623 19.135 19.000 -0.813 0.000 1.064 63 A HN 0.861 nan 8.150 nan 0.000 0.489 64 E N 0.934 120.974 120.200 -0.266 0.000 2.191 64 E HA 0.466 4.816 4.350 -0.000 0.000 0.263 64 E C -1.184 175.385 176.600 -0.052 0.000 0.881 64 E CA -0.673 55.647 56.400 -0.132 0.000 0.757 64 E CB 0.996 30.576 29.700 -0.201 0.000 1.147 64 E HN 0.408 nan 8.360 nan 0.000 0.414 65 K N 3.398 123.822 120.400 0.040 0.000 2.389 65 K HA 0.207 4.527 4.320 -0.000 0.000 0.261 65 K C -0.990 175.588 176.600 -0.036 0.000 1.014 65 K CA -0.619 55.617 56.287 -0.085 0.000 0.920 65 K CB 1.220 33.493 32.500 -0.379 0.000 1.149 65 K HN 0.411 nan 8.250 nan 0.000 0.444 66 E N 3.927 124.104 120.200 -0.037 0.000 2.360 66 E HA 0.135 4.485 4.350 -0.000 0.000 0.269 66 E C -0.693 175.895 176.600 -0.021 0.000 1.022 66 E CA -0.129 56.286 56.400 0.025 0.000 0.887 66 E CB 0.433 30.143 29.700 0.017 0.000 0.990 66 E HN 0.534 nan 8.360 nan 0.000 0.426 67 L N 3.586 124.797 121.223 -0.020 0.000 2.395 67 L HA 0.264 4.604 4.340 -0.000 0.000 0.269 67 L C 0.297 177.202 176.870 0.058 0.000 1.133 67 L CA -0.842 53.985 54.840 -0.022 0.000 0.812 67 L CB 0.615 42.618 42.059 -0.092 0.000 1.125 67 L HN 0.529 nan 8.230 nan 0.000 0.452 68 D N 2.032 122.480 120.400 0.079 0.000 2.399 68 D HA 0.272 4.912 4.640 -0.000 0.000 0.241 68 D C 0.012 176.417 176.300 0.174 0.000 1.133 68 D CA 0.163 54.220 54.000 0.094 0.000 0.890 68 D CB 0.865 41.703 40.800 0.064 0.000 1.201 68 D HN 0.477 nan 8.370 nan 0.000 0.432 69 R N -1.541 119.031 120.500 0.121 0.000 2.740 69 R HA 0.683 5.023 4.340 -0.000 0.000 0.273 69 R C -1.015 175.268 176.300 -0.029 0.000 0.998 69 R CA -0.949 55.202 56.100 0.085 0.000 0.900 69 R CB 1.336 31.739 30.300 0.173 0.000 1.223 69 R HN 0.371 nan 8.270 nan 0.000 0.466 70 T N -0.980 113.504 114.554 -0.118 0.000 2.887 70 T HA 0.507 4.857 4.350 -0.000 0.000 0.288 70 T C -0.589 174.004 174.700 -0.178 0.000 1.021 70 T CA -0.954 61.077 62.100 -0.114 0.000 1.000 70 T CB 1.514 70.329 68.868 -0.090 0.000 1.034 70 T HN 0.716 nan 8.240 nan 0.000 0.467 71 N N 1.450 120.070 118.700 -0.132 0.000 2.292 71 N HA 0.525 5.265 4.740 -0.000 0.000 0.303 71 N C -1.378 174.082 175.510 -0.084 0.000 1.140 71 N CA -0.955 52.013 53.050 -0.137 0.000 0.788 71 N CB 1.454 39.863 38.487 -0.130 0.000 1.361 71 N HN 0.683 nan 8.380 nan 0.000 0.489 72 N N 2.337 120.997 118.700 -0.065 0.000 2.617 72 N HA 0.335 5.075 4.740 -0.000 0.000 0.263 72 N C -1.834 173.690 175.510 0.024 0.000 1.074 72 N CA -0.325 52.715 53.050 -0.016 0.000 0.841 72 N CB 0.491 38.974 38.487 -0.008 0.000 1.221 72 N HN 0.469 nan 8.380 nan 0.000 0.529 73 I N 1.711 122.305 120.570 0.039 0.000 2.330 73 I HA 0.236 4.405 4.170 -0.000 0.000 0.289 73 I C -0.335 175.886 176.117 0.174 0.000 1.001 73 I CA -0.616 60.749 61.300 0.108 0.000 1.193 73 I CB 1.268 39.281 38.000 0.022 0.000 1.345 73 I HN 0.366 nan 8.210 nan 0.000 0.461 74 D N 4.348 124.897 120.400 0.249 0.000 2.458 74 D HA 0.140 4.780 4.640 -0.000 0.000 0.258 74 D C 0.906 177.288 176.300 0.136 0.000 1.134 74 D CA -0.025 54.077 54.000 0.171 0.000 0.915 74 D CB 1.320 42.224 40.800 0.174 0.000 1.028 74 D HN 0.394 nan 8.370 nan 0.000 0.508 75 S N 3.022 118.803 115.700 0.135 0.000 2.368 75 S HA -0.212 4.257 4.470 -0.000 0.000 0.225 75 S C 1.608 176.076 174.600 -0.221 0.000 1.030 75 S CA 1.743 59.938 58.200 -0.008 0.000 0.999 75 S CB -0.105 63.184 63.200 0.147 0.000 0.844 75 S HN 0.669 nan 8.310 nan 0.000 0.459 76 E N -0.824 119.246 120.200 -0.216 0.000 2.338 76 E HA -0.163 4.186 4.350 -0.000 0.000 0.197 76 E C 1.002 177.379 176.600 -0.372 0.000 1.007 76 E CA 1.358 57.570 56.400 -0.314 0.000 0.849 76 E CB -0.446 29.034 29.700 -0.366 0.000 0.774 76 E HN 0.804 nan 8.360 nan 0.000 0.506 77 H N -0.716 118.294 119.070 -0.099 0.000 2.652 77 H HA 0.311 4.867 4.556 -0.000 0.000 0.274 77 H C 0.758 175.996 175.328 -0.150 0.000 1.021 77 H CA -0.112 55.880 56.048 -0.093 0.000 1.187 77 H CB 1.432 31.171 29.762 -0.039 0.000 1.505 77 H HN 0.327 nan 8.280 nan 0.000 0.530 78 G N 1.187 109.846 108.800 -0.235 0.000 2.176 78 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.252 78 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.252 78 G C -0.324 174.475 174.900 -0.168 0.000 1.024 78 G CA 0.428 45.245 45.100 -0.471 0.000 0.755 78 G HN 0.241 nan 8.290 nan 0.000 0.507 79 V N -0.406 119.556 119.914 0.079 0.000 2.638 79 V HA 0.865 4.985 4.120 -0.000 0.000 0.306 79 V C 0.212 176.577 176.094 0.450 0.000 1.052 79 V CA -0.350 62.126 62.300 0.292 0.000 0.885 79 V CB 1.978 33.909 31.823 0.180 0.000 0.999 79 V HN 1.350 nan 8.190 nan 0.000 0.424 80 A N 2.967 126.039 122.820 0.419 0.000 2.332 80 A HA 0.864 5.184 4.320 -0.000 0.000 0.300 80 A C -0.077 177.574 177.584 0.112 0.000 1.153 80 A CA -0.369 51.800 52.037 0.221 0.000 0.764 80 A CB 1.379 20.423 19.000 0.073 0.000 1.174 80 A HN 0.974 nan 8.150 nan 0.000 0.467 81 T N -0.497 114.077 114.554 0.033 0.000 2.887 81 T HA 0.862 5.212 4.350 -0.000 0.000 0.288 81 T C -0.333 174.278 174.700 -0.149 0.000 1.021 81 T CA -0.140 61.944 62.100 -0.028 0.000 1.000 81 T CB 1.813 70.677 68.868 -0.007 0.000 1.034 81 T HN 1.831 nan 8.240 nan 0.000 0.467 82 A N 1.877 124.534 122.820 -0.271 0.000 2.435 82 A HA 0.759 5.079 4.320 -0.000 0.000 0.304 82 A C -0.924 176.307 177.584 -0.589 0.000 1.064 82 A CA -0.844 50.879 52.037 -0.524 0.000 0.727 82 A CB 1.903 20.381 19.000 -0.870 0.000 1.284 82 A HN 0.915 nan 8.150 nan 0.000 0.415 83 V N 2.197 121.787 119.914 -0.540 0.000 2.384 83 V HA 0.500 4.619 4.120 -0.000 0.000 0.287 83 V C -1.154 174.663 176.094 -0.461 0.000 1.020 83 V CA -0.251 61.809 62.300 -0.399 0.000 0.850 83 V CB 0.671 32.385 31.823 -0.182 0.000 0.987 83 V HN 0.663 nan 8.190 nan 0.000 0.436 84 F N 1.998 121.919 119.950 -0.048 0.000 2.422 84 F HA 0.646 5.172 4.527 -0.000 0.000 0.333 84 F C 0.773 176.561 175.800 -0.019 0.000 1.095 84 F CA -0.590 57.383 58.000 -0.046 0.000 1.038 84 F CB 1.869 40.833 39.000 -0.061 0.000 1.156 84 F HN 0.317 nan 8.300 nan 0.000 0.483 85 T N 4.279 118.944 114.554 0.184 0.000 2.807 85 T HA 0.530 4.880 4.350 -0.000 0.000 0.279 85 T C -0.006 174.758 174.700 0.106 0.000 0.993 85 T CA -0.544 61.622 62.100 0.111 0.000 0.970 85 T CB 0.903 69.813 68.868 0.070 0.000 0.950 85 T HN 0.281 nan 8.240 nan 0.000 0.441 86 I N 5.270 125.899 120.570 0.099 0.000 2.452 86 I HA 0.202 4.372 4.170 -0.000 0.000 0.287 86 I C -1.924 174.268 176.117 0.125 0.000 1.079 86 I CA -1.992 59.375 61.300 0.111 0.000 1.387 86 I CB 0.387 38.466 38.000 0.131 0.000 1.404 86 I HN 0.315 nan 8.210 nan 0.000 0.522 87 P HA 0.083 nan 4.420 nan 0.000 0.271 87 P C -0.344 177.087 177.300 0.217 0.000 1.233 87 P CA -0.402 62.765 63.100 0.112 0.000 0.789 87 P CB 0.497 32.214 31.700 0.028 0.000 0.951 88 A N 1.217 124.131 122.820 0.157 0.000 2.520 88 A HA 0.413 4.732 4.320 -0.000 0.000 0.235 88 A C 0.622 178.349 177.584 0.238 0.000 1.065 88 A CA 0.164 52.289 52.037 0.147 0.000 0.764 88 A CB -0.738 18.315 19.000 0.088 0.000 1.002 88 A HN 0.632 nan 8.150 nan 0.000 0.502 89 A N 0.806 123.699 122.820 0.121 0.000 2.520 89 A HA 0.549 4.869 4.320 -0.000 0.000 0.235 89 A C 0.798 178.460 177.584 0.131 0.000 1.065 89 A CA 0.680 52.751 52.037 0.057 0.000 0.764 89 A CB -0.203 18.727 19.000 -0.116 0.000 1.002 89 A HN 2.549 nan 8.150 nan 0.000 0.502 90 G N -0.626 108.279 108.800 0.175 0.000 2.429 90 G HA2 0.650 4.610 3.960 -0.000 0.000 0.300 90 G HA3 0.650 4.610 3.960 -0.000 0.000 0.300 90 G C 0.249 175.261 174.900 0.185 0.000 1.598 90 G CA 0.527 45.716 45.100 0.149 0.000 0.863 90 G HN 2.518 nan 8.290 nan 0.000 0.614 91 G N 1.192 110.072 108.800 0.133 0.000 2.574 91 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.286 91 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.286 91 G C 1.077 176.085 174.900 0.181 0.000 1.212 91 G CA 0.788 45.972 45.100 0.141 0.000 0.979 91 G HN 1.098 nan 8.290 nan 0.000 0.557 92 K N -0.068 120.482 120.400 0.251 0.000 2.432 92 K HA 0.105 4.425 4.320 -0.000 0.000 0.196 92 K C 1.181 178.062 176.600 0.467 0.000 1.038 92 K CA 0.241 56.729 56.287 0.335 0.000 0.986 92 K CB -0.057 32.644 32.500 0.334 0.000 0.782 92 K HN 0.326 nan 8.250 nan 0.000 0.485 93 F N 3.649 123.759 119.950 0.267 0.000 2.661 93 F HA 0.012 4.539 4.527 -0.001 0.000 0.356 93 F C 0.623 176.406 175.800 -0.029 0.000 1.244 93 F CA -0.681 57.354 58.000 0.058 0.000 1.290 93 F CB -0.584 38.495 39.000 0.131 0.000 1.677 93 F HN -0.105 nan 8.300 nan 0.000 0.649 94 T N -0.496 113.920 114.554 -0.229 0.000 2.766 94 T HA 0.096 4.446 4.350 -0.000 0.000 0.295 94 T C 1.201 175.669 174.700 -0.387 0.000 1.024 94 T CA -0.352 61.621 62.100 -0.212 0.000 1.018 94 T CB 1.097 69.895 68.868 -0.116 0.000 1.002 94 T HN 0.459 nan 8.240 nan 0.000 0.532 95 E N 0.655 120.704 120.200 -0.251 0.000 2.150 95 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 95 E C 2.265 178.710 176.600 -0.260 0.000 0.985 95 E CA 1.564 57.808 56.400 -0.259 0.000 0.814 95 E CB -0.949 28.662 29.700 -0.149 0.000 0.752 95 E HN 0.780 nan 8.360 nan 0.000 0.466 96 A N 0.449 123.148 122.820 -0.202 0.000 1.908 96 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 96 A C 2.198 179.642 177.584 -0.234 0.000 1.181 96 A CA 1.960 53.896 52.037 -0.168 0.000 0.627 96 A CB -0.666 18.272 19.000 -0.103 0.000 0.818 96 A HN 0.307 nan 8.150 nan 0.000 0.445 97 E N -0.164 119.826 120.200 -0.349 0.000 2.072 97 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 97 E C 2.149 178.385 176.600 -0.607 0.000 0.982 97 E CA 1.313 57.435 56.400 -0.464 0.000 0.803 97 E CB -0.264 29.025 29.700 -0.684 0.000 0.755 97 E HN 0.549 nan 8.360 nan 0.000 0.453 98 R N -0.205 119.764 120.500 -0.885 0.000 2.105 98 R HA -0.130 4.210 4.340 -0.000 0.000 0.239 98 R C 2.028 178.116 176.300 -0.354 0.000 1.135 98 R CA 1.449 57.072 56.100 -0.796 0.000 0.967 98 R CB -0.400 29.447 30.300 -0.754 0.000 0.861 98 R HN 0.230 nan 8.270 nan 0.000 0.442 99 A N 0.600 123.252 122.820 -0.280 0.000 2.121 99 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 99 A C 1.642 179.148 177.584 -0.130 0.000 1.154 99 A CA 1.195 53.135 52.037 -0.162 0.000 0.679 99 A CB -0.158 18.766 19.000 -0.126 0.000 0.795 99 A HN 0.348 nan 8.150 nan 0.000 0.458 100 K N -0.429 119.870 120.400 -0.167 0.000 2.400 100 K HA 0.137 4.456 4.320 -0.000 0.000 0.194 100 K C -0.184 176.348 176.600 -0.112 0.000 1.033 100 K CA 0.033 56.258 56.287 -0.103 0.000 1.021 100 K CB 0.214 32.680 32.500 -0.056 0.000 0.808 100 K HN 0.280 nan 8.250 nan 0.000 0.505 101 V N 2.034 121.827 119.914 -0.200 0.000 2.508 101 V HA 0.071 4.191 4.120 -0.000 0.000 0.281 101 V C 0.137 176.209 176.094 -0.038 0.000 1.041 101 V CA -0.173 62.032 62.300 -0.158 0.000 1.016 101 V CB 0.987 32.706 31.823 -0.173 0.000 0.984 101 V HN 0.151 nan 8.190 nan 0.000 0.478 102 S N 4.289 119.999 115.700 0.016 0.000 2.541 102 S HA 0.445 4.915 4.470 -0.000 0.000 0.271 102 S C 0.162 174.820 174.600 0.096 0.000 1.133 102 S CA -0.680 57.550 58.200 0.050 0.000 0.876 102 S CB 1.709 64.936 63.200 0.046 0.000 1.105 102 S HN 0.462 nan 8.310 nan 0.000 0.470 103 L N 3.979 125.271 121.223 0.116 0.000 2.187 103 L HA 0.074 4.414 4.340 -0.000 0.000 0.213 103 L C 2.236 179.233 176.870 0.211 0.000 1.100 103 L CA 2.131 57.079 54.840 0.179 0.000 0.765 103 L CB -1.034 41.123 42.059 0.163 0.000 0.904 103 L HN 0.811 nan 8.230 nan 0.000 0.437 104 S N -0.820 114.966 115.700 0.144 0.000 2.481 104 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 104 S C 1.068 175.742 174.600 0.125 0.000 0.996 104 S CA 0.946 59.219 58.200 0.121 0.000 0.942 104 S CB -0.318 62.929 63.200 0.078 0.000 0.768 104 S HN 0.536 nan 8.310 nan 0.000 0.520 105 N N 0.362 119.147 118.700 0.141 0.000 2.646 105 N HA 0.302 5.042 4.740 -0.000 0.000 0.296 105 N C -1.324 174.281 175.510 0.159 0.000 1.886 105 N CA -0.159 52.973 53.050 0.136 0.000 0.855 105 N CB 0.265 38.813 38.487 0.102 0.000 1.336 105 N HN 0.083 nan 8.380 nan 0.000 0.496 106 L N 0.509 121.870 121.223 0.231 0.000 2.322 106 L HA 0.613 4.953 4.340 -0.000 0.000 0.279 106 L C -0.699 176.254 176.870 0.138 0.000 1.036 106 L CA -0.689 54.247 54.840 0.159 0.000 0.807 106 L CB 1.580 43.734 42.059 0.158 0.000 1.226 106 L HN -0.063 nan 8.230 nan 0.000 0.433 107 V N 5.844 125.710 119.914 -0.080 0.000 2.348 107 V HA 0.395 4.515 4.120 -0.000 0.000 0.270 107 V C -0.095 175.826 176.094 -0.287 0.000 1.037 107 V CA -0.482 61.707 62.300 -0.185 0.000 0.872 107 V CB 1.183 32.695 31.823 -0.518 0.000 1.002 107 V HN 0.540 nan 8.190 nan 0.000 0.464 108 V N 6.386 126.227 119.914 -0.121 0.000 2.667 108 V HA 0.653 4.772 4.120 -0.000 0.000 0.308 108 V C -0.591 175.593 176.094 0.149 0.000 1.048 108 V CA -0.644 61.525 62.300 -0.219 0.000 0.928 108 V CB 1.747 33.181 31.823 -0.649 0.000 1.004 108 V HN 0.875 nan 8.190 nan 0.000 0.444 109 Y N 2.960 123.173 120.300 -0.145 0.000 2.609 109 Y HA 0.913 5.463 4.550 -0.000 0.000 0.342 109 Y C -0.746 174.843 175.900 -0.518 0.000 1.058 109 Y CA -1.399 56.562 58.100 -0.231 0.000 1.055 109 Y CB 1.715 40.164 38.460 -0.018 0.000 1.292 109 Y HN 0.531 nan 8.280 nan 0.000 0.476 110 V N -0.731 118.850 119.914 -0.555 0.000 3.102 110 V HA 0.655 4.775 4.120 -0.000 0.000 0.312 110 V C -1.305 174.651 176.094 -0.229 0.000 1.135 110 V CA -1.251 60.690 62.300 -0.598 0.000 1.022 110 V CB 1.992 33.260 31.823 -0.925 0.000 1.056 110 V HN 0.978 nan 8.190 nan 0.000 0.436 111 N N 0.109 118.672 118.700 -0.229 0.000 2.370 111 N HA 0.814 5.554 4.740 -0.000 0.000 0.303 111 N C -0.823 174.566 175.510 -0.201 0.000 1.103 111 N CA -0.688 52.279 53.050 -0.138 0.000 0.848 111 N CB 2.448 40.884 38.487 -0.086 0.000 1.235 111 N HN 0.912 nan 8.380 nan 0.000 0.496 112 V N -1.480 118.349 119.914 -0.141 0.000 3.158 112 V HA 0.583 4.703 4.120 -0.000 0.000 0.311 112 V C 0.243 176.294 176.094 -0.072 0.000 1.181 112 V CA -0.908 61.310 62.300 -0.137 0.000 1.054 112 V CB 1.374 33.135 31.823 -0.102 0.000 1.085 112 V HN 0.561 nan 8.190 nan 0.000 0.446 113 S N 0.732 116.406 115.700 -0.043 0.000 2.566 113 S HA 0.166 4.636 4.470 -0.000 0.000 0.280 113 S C 0.455 175.053 174.600 -0.004 0.000 1.343 113 S CA 0.058 58.252 58.200 -0.010 0.000 1.036 113 S CB 0.072 63.284 63.200 0.021 0.000 0.866 113 S HN 0.970 nan 8.310 nan 0.000 0.526 114 T N 2.746 117.299 114.554 -0.001 0.000 2.822 114 T HA 0.285 4.635 4.350 -0.000 0.000 0.288 114 T C 1.217 175.923 174.700 0.010 0.000 0.991 114 T CA 0.843 62.944 62.100 0.002 0.000 1.176 114 T CB -0.231 68.638 68.868 0.002 0.000 0.951 114 T HN 1.191 nan 8.240 nan 0.000 0.526 115 A N 1.498 124.324 122.820 0.010 0.000 3.021 115 A HA -0.031 4.288 4.320 -0.000 0.000 0.257 115 A C 0.901 178.501 177.584 0.026 0.000 1.277 115 A CA 0.708 52.755 52.037 0.017 0.000 1.012 115 A CB -2.099 16.911 19.000 0.017 0.000 1.147 115 A HN 1.540 nan 8.150 nan 0.000 0.861 116 A N -1.079 121.758 122.820 0.028 0.000 2.304 116 A HA 0.879 5.199 4.320 -0.000 0.000 0.271 116 A C 0.580 178.191 177.584 0.046 0.000 1.091 116 A CA 1.044 53.107 52.037 0.043 0.000 0.812 116 A CB 0.325 19.353 19.000 0.046 0.000 1.056 116 A HN 2.315 nan 8.150 nan 0.000 0.489 117 R N -0.091 120.449 120.500 0.067 0.000 2.686 117 R HA 0.672 5.012 4.340 -0.000 0.000 0.283 117 R C -1.306 175.064 176.300 0.117 0.000 0.978 117 R CA -0.370 55.779 56.100 0.080 0.000 0.897 117 R CB 1.060 31.405 30.300 0.074 0.000 1.192 117 R HN 1.151 nan 8.270 nan 0.000 0.457 118 V N 1.778 121.780 119.914 0.147 0.000 2.459 118 V HA 0.720 4.840 4.120 -0.000 0.000 0.295 118 V C -0.112 176.129 176.094 0.245 0.000 1.029 118 V CA -0.708 61.728 62.300 0.227 0.000 0.874 118 V CB 1.996 33.995 31.823 0.294 0.000 0.985 118 V HN 0.954 nan 8.190 nan 0.000 0.438 119 T N 6.191 120.898 114.554 0.255 0.000 2.812 119 T HA 0.475 4.824 4.350 -0.000 0.000 0.282 119 T C -2.826 172.005 174.700 0.218 0.000 0.990 119 T CA -1.478 60.739 62.100 0.196 0.000 0.960 119 T CB 1.901 70.842 68.868 0.121 0.000 0.948 119 T HN 0.419 nan 8.240 nan 0.000 0.438 120 P HA 0.160 nan 4.420 nan 0.000 0.268 120 P C -0.402 176.800 177.300 -0.164 0.000 1.204 120 P CA -0.419 62.587 63.100 -0.157 0.000 0.768 120 P CB 0.455 32.037 31.700 -0.195 0.000 0.842 121 L N 1.200 122.267 121.223 -0.260 0.000 2.360 121 L HA 0.171 4.511 4.340 -0.000 0.000 0.276 121 L C 1.216 177.987 176.870 -0.165 0.000 1.121 121 L CA -0.037 54.715 54.840 -0.148 0.000 0.845 121 L CB -0.393 41.596 42.059 -0.117 0.000 1.143 121 L HN 0.518 nan 8.230 nan 0.000 0.452 122 D N 2.828 123.166 120.400 -0.102 0.000 3.450 122 D HA 0.232 4.872 4.640 -0.000 0.000 0.202 122 D C 1.258 177.489 176.300 -0.115 0.000 1.070 122 D CA 0.999 54.943 54.000 -0.094 0.000 0.743 122 D CB 0.113 40.877 40.800 -0.059 0.000 1.157 122 D HN 0.997 nan 8.370 nan 0.000 0.557 123 G N 0.948 109.669 108.800 -0.133 0.000 2.397 123 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.211 123 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.211 123 G C 0.999 175.755 174.900 -0.240 0.000 1.077 123 G CA 0.527 45.540 45.100 -0.146 0.000 0.649 123 G HN 1.477 nan 8.290 nan 0.000 0.511 124 S N 4.010 119.513 115.700 -0.327 0.000 2.572 124 S HA 0.509 4.979 4.470 -0.000 0.000 0.279 124 S C -1.567 172.731 174.600 -0.503 0.000 1.341 124 S CA -0.078 57.788 58.200 -0.557 0.000 1.043 124 S CB 1.442 64.189 63.200 -0.756 0.000 0.887 124 S HN 0.589 nan 8.310 nan 0.000 0.516 125 P HA 0.240 nan 4.420 nan 0.000 0.276 125 P C -0.733 176.460 177.300 -0.179 0.000 1.244 125 P CA -0.599 62.282 63.100 -0.365 0.000 0.801 125 P CB 0.597 32.030 31.700 -0.445 0.000 1.006 126 K N 0.687 121.042 120.400 -0.075 0.000 2.319 126 K HA 0.236 4.556 4.320 -0.000 0.000 0.265 126 K C 0.147 176.759 176.600 0.020 0.000 1.000 126 K CA -0.120 56.167 56.287 -0.001 0.000 0.943 126 K CB 0.002 32.535 32.500 0.054 0.000 0.950 126 K HN 0.289 nan 8.250 nan 0.000 0.485 127 F N 0.108 120.191 119.950 0.222 0.000 2.459 127 F HA 0.196 4.723 4.527 -0.001 0.000 0.346 127 F C 1.631 177.520 175.800 0.148 0.000 1.128 127 F CA 0.667 58.772 58.000 0.176 0.000 1.268 127 F CB 0.674 39.725 39.000 0.085 0.000 1.161 127 F HN 0.838 nan 8.300 nan 0.000 0.583 128 G N 0.833 109.847 108.800 0.356 0.000 2.159 128 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.256 128 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.256 128 G C -0.475 174.510 174.900 0.143 0.000 0.977 128 G CA 0.044 45.285 45.100 0.234 0.000 0.652 128 G HN 1.224 nan 8.290 nan 0.000 0.531 129 V N -3.417 116.578 119.914 0.135 0.000 2.914 129 V HA 0.923 5.043 4.120 -0.000 0.000 0.314 129 V C -2.674 173.481 176.094 0.100 0.000 1.084 129 V CA -2.942 59.412 62.300 0.090 0.000 0.963 129 V CB 2.244 34.114 31.823 0.078 0.000 1.025 129 V HN 0.007 nan 8.190 nan 0.000 0.432 130 P HA 0.577 nan 4.420 nan 0.000 0.271 130 P C -0.530 176.841 177.300 0.118 0.000 1.226 130 P CA 0.444 63.604 63.100 0.101 0.000 0.765 130 P CB 0.891 32.637 31.700 0.078 0.000 0.835 131 A N 2.490 125.427 122.820 0.195 0.000 2.527 131 A HA 0.510 4.829 4.320 -0.000 0.000 0.293 131 A C -1.000 176.636 177.584 0.086 0.000 1.117 131 A CA -0.543 51.538 52.037 0.073 0.000 0.723 131 A CB 1.018 19.993 19.000 -0.042 0.000 1.313 131 A HN 0.380 nan 8.150 nan 0.000 0.411 132 D N 0.361 120.725 120.400 -0.061 0.000 2.352 132 D HA 0.205 4.845 4.640 -0.000 0.000 0.245 132 D C -0.569 175.723 176.300 -0.014 0.000 1.224 132 D CA 0.221 54.230 54.000 0.014 0.000 0.879 132 D CB 0.112 40.914 40.800 0.002 0.000 1.057 132 D HN 0.441 nan 8.370 nan 0.000 0.491 133 W N 2.107 123.520 121.300 0.189 0.000 3.067 133 W HA 0.084 4.744 4.660 -0.000 0.000 0.417 133 W C 1.896 178.478 176.519 0.104 0.000 1.029 133 W CA -0.198 57.268 57.345 0.202 0.000 1.992 133 W CB 0.369 29.950 29.460 0.203 0.000 1.122 133 W HN 0.405 nan 8.180 nan 0.000 0.681 134 T N -1.968 112.704 114.554 0.197 0.000 3.160 134 T HA 0.173 4.523 4.350 -0.000 0.000 0.257 134 T C 0.749 175.474 174.700 0.042 0.000 1.147 134 T CA 0.349 62.519 62.100 0.117 0.000 1.064 134 T CB 0.048 68.963 68.868 0.078 0.000 0.949 134 T HN -0.008 nan 8.240 nan 0.000 0.526 135 R N 1.137 121.609 120.500 -0.047 0.000 2.808 135 R HA 0.429 4.768 4.340 -0.000 0.000 0.272 135 R C -0.535 175.541 176.300 -0.375 0.000 0.995 135 R CA -0.993 55.000 56.100 -0.178 0.000 0.917 135 R CB 1.728 31.897 30.300 -0.219 0.000 1.217 135 R HN 0.519 nan 8.270 nan 0.000 0.471 136 E N 2.494 122.545 120.200 -0.249 0.000 2.390 136 E HA 0.147 4.497 4.350 -0.000 0.000 0.261 136 E C -0.697 175.647 176.600 -0.426 0.000 1.076 136 E CA -0.130 56.174 56.400 -0.160 0.000 0.905 136 E CB 0.879 30.594 29.700 0.024 0.000 0.984 136 E HN 0.446 nan 8.360 nan 0.000 0.427 137 H N 0.683 119.840 119.070 0.145 0.000 2.895 137 H HA 0.416 4.972 4.556 -0.000 0.000 0.373 137 H C -0.662 174.747 175.328 0.134 0.000 1.174 137 H CA -0.899 55.148 56.048 -0.001 0.000 1.144 137 H CB 1.814 31.445 29.762 -0.218 0.000 1.793 137 H HN 0.418 nan 8.280 nan 0.000 0.551 138 K N 1.514 121.904 120.400 -0.017 0.000 2.203 138 K HA 0.512 4.832 4.320 -0.000 0.000 0.251 138 K C -1.205 175.135 176.600 -0.433 0.000 0.944 138 K CA -0.636 55.649 56.287 -0.003 0.000 0.829 138 K CB 1.814 34.322 32.500 0.014 0.000 1.125 138 K HN 0.376 nan 8.250 nan 0.000 0.430 139 Y N -0.781 119.657 120.300 0.229 0.000 2.553 139 Y HA 0.242 4.792 4.550 -0.000 0.000 0.347 139 Y C -0.123 175.928 175.900 0.251 0.000 1.019 139 Y CA -0.853 57.386 58.100 0.232 0.000 1.032 139 Y CB 2.442 41.107 38.460 0.342 0.000 1.284 139 Y HN 0.408 nan 8.280 nan 0.000 0.466 140 S N 1.709 117.607 115.700 0.329 0.000 2.438 140 S HA 0.741 5.210 4.470 -0.000 0.000 0.316 140 S C -0.811 173.965 174.600 0.294 0.000 1.084 140 S CA -0.423 57.938 58.200 0.268 0.000 1.107 140 S CB 0.112 63.407 63.200 0.158 0.000 0.981 140 S HN 0.450 nan 8.310 nan 0.000 0.466 144 A N 0.189 123.034 122.820 0.042 0.000 1.978 144 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 144 A C 1.331 178.934 177.584 0.032 0.000 1.170 144 A CA 2.528 54.585 52.037 0.034 0.000 0.636 144 A CB -0.658 18.358 19.000 0.027 0.000 0.810 144 A HN 1.232 nan 8.150 nan 0.000 0.448 145 D N -2.336 118.084 120.400 0.033 0.000 2.349 145 D HA 0.263 4.902 4.640 -0.000 0.000 0.224 145 D C 1.179 177.497 176.300 0.030 0.000 1.029 145 D CA 1.087 55.104 54.000 0.029 0.000 0.879 145 D CB -0.423 40.393 40.800 0.026 0.000 0.906 145 D HN 0.781 nan 8.370 nan 0.000 0.528 146 G N 0.064 108.886 108.800 0.036 0.000 2.234 146 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.235 146 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.235 146 G C 0.562 175.487 174.900 0.041 0.000 0.997 146 G CA 0.392 45.514 45.100 0.037 0.000 0.623 146 G HN 0.780 nan 8.290 nan 0.000 0.514 147 T N -0.774 113.805 114.554 0.042 0.000 2.868 147 T HA 0.665 5.014 4.350 -0.000 0.000 0.292 147 T C 0.075 174.812 174.700 0.062 0.000 1.028 147 T CA 0.325 62.452 62.100 0.045 0.000 1.059 147 T CB 2.120 71.012 68.868 0.039 0.000 0.991 147 T HN 0.527 nan 8.240 nan 0.000 0.531 148 K N 0.258 120.696 120.400 0.064 0.000 2.433 148 K HA 0.654 4.974 4.320 -0.000 0.000 0.252 148 K C -1.013 175.638 176.600 0.086 0.000 1.015 148 K CA -1.118 55.223 56.287 0.089 0.000 0.860 148 K CB 2.266 34.818 32.500 0.086 0.000 1.359 148 K HN 0.682 nan 8.250 nan 0.000 0.452 149 K N 1.662 122.138 120.400 0.127 0.000 2.535 149 K HA 0.302 4.622 4.320 -0.000 0.000 0.251 149 K C -1.284 175.382 176.600 0.109 0.000 0.942 149 K CA -0.644 55.684 56.287 0.069 0.000 0.798 149 K CB 1.083 33.629 32.500 0.077 0.000 1.267 149 K HN 0.391 nan 8.250 nan 0.000 0.434 150 I N 3.689 124.255 120.570 -0.007 0.000 2.395 150 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 150 I C -0.590 175.498 176.117 -0.048 0.000 1.023 150 I CA -0.324 61.014 61.300 0.064 0.000 1.350 150 I CB 0.305 38.323 38.000 0.031 0.000 1.409 150 I HN 0.583 nan 8.210 nan 0.000 0.507 151 W N 4.413 125.819 121.300 0.176 0.000 2.632 151 W HA 0.420 5.080 4.660 -0.000 0.000 0.328 151 W C 0.077 176.746 176.519 0.250 0.000 1.044 151 W CA -0.444 57.020 57.345 0.199 0.000 1.225 151 W CB 1.683 31.277 29.460 0.222 0.000 1.396 151 W HN 0.305 nan 8.180 nan 0.000 0.499 152 T N 2.890 117.698 114.554 0.423 0.000 2.799 152 T HA 0.474 4.824 4.350 -0.000 0.000 0.286 152 T C -0.571 174.403 174.700 0.456 0.000 0.973 152 T CA -0.467 61.859 62.100 0.377 0.000 1.035 152 T CB 0.805 69.805 68.868 0.219 0.000 0.932 152 T HN 0.102 nan 8.240 nan 0.000 0.469 153 V N 4.281 124.512 119.914 0.528 0.000 2.409 153 V HA 0.540 4.660 4.120 -0.000 0.000 0.291 153 V C -0.003 176.382 176.094 0.486 0.000 1.020 153 V CA -0.781 61.820 62.300 0.501 0.000 0.848 153 V CB 1.589 33.788 31.823 0.627 0.000 0.990 153 V HN 0.738 nan 8.190 nan 0.000 0.430 154 K N 4.143 124.721 120.400 0.296 0.000 2.397 154 K HA 0.822 5.142 4.320 -0.000 0.000 0.253 154 K C -1.220 175.456 176.600 0.127 0.000 0.932 154 K CA -0.548 55.883 56.287 0.240 0.000 0.795 154 K CB 2.261 34.844 32.500 0.139 0.000 1.159 154 K HN 0.623 nan 8.250 nan 0.000 0.424 155 V N -0.060 119.953 119.914 0.164 0.000 3.040 155 V HA 0.790 4.910 4.120 -0.000 0.000 0.312 155 V C -0.795 175.341 176.094 0.070 0.000 1.115 155 V CA -0.383 61.922 62.300 0.010 0.000 0.998 155 V CB 1.622 33.428 31.823 -0.028 0.000 1.042 155 V HN 0.953 nan 8.190 nan 0.000 0.433 156 T N 1.181 115.724 114.554 -0.019 0.000 2.865 156 T HA 0.850 5.199 4.350 -0.000 0.000 0.294 156 T C -1.295 173.441 174.700 0.061 0.000 1.119 156 T CA -0.722 61.400 62.100 0.037 0.000 1.007 156 T CB 1.778 70.647 68.868 0.001 0.000 1.225 156 T HN 1.386 nan 8.240 nan 0.000 0.515 157 L N 1.427 122.705 121.223 0.091 0.000 2.464 157 L HA 0.716 5.056 4.340 -0.000 0.000 0.266 157 L C -1.691 175.226 176.870 0.077 0.000 0.965 157 L CA -0.458 54.456 54.840 0.124 0.000 0.833 157 L CB 2.094 44.240 42.059 0.145 0.000 1.296 157 L HN 0.790 nan 8.230 nan 0.000 0.405 158 N N 3.325 122.070 118.700 0.074 0.000 2.292 158 N HA 0.680 5.419 4.740 -0.000 0.000 0.303 158 N C -1.400 174.143 175.510 0.056 0.000 1.140 158 N CA -0.662 52.419 53.050 0.051 0.000 0.788 158 N CB 2.497 41.006 38.487 0.037 0.000 1.361 158 N HN 0.678 nan 8.380 nan 0.000 0.489 159 K N 0.000 120.425 120.400 0.042 0.000 2.780 159 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 159 K CA 0.000 56.311 56.287 0.040 0.000 0.838 159 K CB 0.000 32.518 32.500 0.031 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543