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 2j56_1_L DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.719 174.700 0.031 0.000 1.109 7 T CA 0.000 62.118 62.100 0.030 0.000 1.349 7 T CB 0.000 68.881 68.868 0.022 0.000 0.612 8 D N 3.329 123.748 120.400 0.033 0.000 2.393 8 D HA 0.331 4.971 4.640 -0.000 0.000 0.232 8 D C -0.985 175.344 176.300 0.047 0.000 1.192 8 D CA -1.999 52.022 54.000 0.034 0.000 0.882 8 D CB 1.793 42.611 40.800 0.029 0.000 1.038 8 D HN 0.232 nan 8.370 nan 0.000 0.499 9 P HA -0.118 nan 4.420 nan 0.000 0.218 9 P C 0.939 178.274 177.300 0.059 0.000 1.148 9 P CA 0.728 63.861 63.100 0.055 0.000 0.822 9 P CB 0.459 32.184 31.700 0.041 0.000 0.784 10 R N -0.586 119.941 120.500 0.046 0.000 2.297 10 R HA 0.298 4.638 4.340 -0.000 0.000 0.197 10 R C 1.074 177.404 176.300 0.049 0.000 0.943 10 R CA -0.096 56.029 56.100 0.042 0.000 1.038 10 R CB -0.042 30.275 30.300 0.029 0.000 0.957 10 R HN 0.135 nan 8.270 nan 0.000 0.484 11 A N 1.707 124.560 122.820 0.055 0.000 2.407 11 A HA 0.111 4.431 4.320 -0.000 0.000 0.248 11 A C -0.159 177.477 177.584 0.087 0.000 1.082 11 A CA -0.317 51.754 52.037 0.056 0.000 0.785 11 A CB 0.279 19.306 19.000 0.045 0.000 1.020 11 A HN 0.149 nan 8.150 nan 0.000 0.489 12 K N 0.815 121.262 120.400 0.079 0.000 2.524 12 K HA -0.046 4.274 4.320 -0.000 0.000 0.279 12 K C -0.451 176.250 176.600 0.168 0.000 0.993 12 K CA 0.155 56.510 56.287 0.113 0.000 1.030 12 K CB 0.249 32.792 32.500 0.072 0.000 0.891 12 K HN 0.656 nan 8.250 nan 0.000 0.488 13 W N 4.439 125.753 121.300 0.023 0.000 2.210 13 W HA 0.193 4.853 4.660 -0.000 0.000 0.330 13 W C -1.004 175.542 176.519 0.046 0.000 1.334 13 W CA -0.114 57.255 57.345 0.041 0.000 1.227 13 W CB 0.596 30.086 29.460 0.051 0.000 1.178 13 W HN 0.149 nan 8.180 nan 0.000 0.560 14 V N 8.930 128.563 119.914 -0.469 0.000 2.419 14 V HA 0.253 4.373 4.120 -0.000 0.000 0.287 14 V C -1.833 173.815 176.094 -0.744 0.000 1.017 14 V CA -1.885 60.169 62.300 -0.410 0.000 0.844 14 V CB 1.213 32.906 31.823 -0.217 0.000 1.011 14 V HN 0.429 nan 8.190 nan 0.000 0.429 15 P HA 0.389 nan 4.420 nan 0.000 0.275 15 P C -1.116 176.055 177.300 -0.216 0.000 1.228 15 P CA -0.287 62.454 63.100 -0.597 0.000 0.786 15 P CB 1.123 32.731 31.700 -0.154 0.000 0.927 16 Q N 0.334 120.069 119.800 -0.108 0.000 2.416 16 Q HA 0.600 4.940 4.340 -0.000 0.000 0.279 16 Q C -0.942 175.154 176.000 0.161 0.000 1.101 16 Q CA -0.578 55.237 55.803 0.021 0.000 0.830 16 Q CB 0.964 29.724 28.738 0.036 0.000 1.402 16 Q HN 0.182 nan 8.270 nan 0.000 0.445 17 D N -0.453 120.059 120.400 0.186 0.000 2.891 17 D HA 0.197 4.836 4.640 -0.000 0.000 0.332 17 D C -0.616 175.864 176.300 0.300 0.000 1.369 17 D CA -0.062 54.148 54.000 0.350 0.000 0.827 17 D CB -0.123 40.772 40.800 0.158 0.000 1.141 17 D HN 0.666 nan 8.370 nan 0.000 0.464 18 N N -1.028 117.823 118.700 0.251 0.000 2.193 18 N HA 0.144 4.884 4.740 -0.000 0.000 0.210 18 N C -0.640 174.927 175.510 0.094 0.000 1.215 18 N CA -0.299 52.838 53.050 0.145 0.000 0.901 18 N CB 0.723 39.260 38.487 0.084 0.000 1.060 18 N HN -0.045 nan 8.380 nan 0.000 0.508 19 D N 0.410 120.875 120.400 0.109 0.000 2.470 19 D HA 0.136 4.776 4.640 -0.000 0.000 0.233 19 D C 0.548 176.780 176.300 -0.113 0.000 1.372 19 D CA -0.615 53.382 54.000 -0.004 0.000 0.994 19 D CB 1.165 41.988 40.800 0.038 0.000 1.377 19 D HN 0.177 nan 8.370 nan 0.000 0.586 20 I N 0.489 120.827 120.570 -0.387 0.000 2.928 20 I HA 0.004 4.174 4.170 -0.000 0.000 0.266 20 I C 1.074 177.160 176.117 -0.051 0.000 1.234 20 I CA 0.601 61.509 61.300 -0.653 0.000 1.483 20 I CB 0.092 37.626 38.000 -0.776 0.000 1.097 20 I HN 0.215 nan 8.210 nan 0.000 0.455 21 Q N 1.755 121.548 119.800 -0.012 0.000 2.403 21 Q HA 0.358 4.698 4.340 -0.000 0.000 0.203 21 Q C 0.764 176.822 176.000 0.097 0.000 0.932 21 Q CA 0.132 55.963 55.803 0.047 0.000 0.945 21 Q CB 0.419 29.162 28.738 0.007 0.000 1.045 21 Q HN 0.677 nan 8.270 nan 0.000 0.511 22 A N -0.321 122.584 122.820 0.143 0.000 2.303 22 A HA 0.186 4.506 4.320 -0.000 0.000 0.317 22 A C 0.753 178.518 177.584 0.302 0.000 1.149 22 A CA -0.637 51.504 52.037 0.173 0.000 0.822 22 A CB 0.808 19.892 19.000 0.141 0.000 1.131 22 A HN 0.370 nan 8.150 nan 0.000 0.493 23 c N 0.522 119.277 118.600 0.259 0.000 2.456 23 c HA -0.020 4.550 4.570 -0.000 0.000 0.279 23 c C 1.512 175.893 174.090 0.486 0.000 1.427 23 c CA 0.969 57.502 56.329 0.340 0.000 1.778 23 c CB -1.295 41.358 42.510 0.238 0.000 1.842 23 c HN 0.912 nan 8.230 nan 0.000 0.531 24 D N -1.120 119.475 120.400 0.326 0.000 2.328 24 D HA -0.041 4.599 4.640 -0.000 0.000 0.221 24 D C 0.383 176.761 176.300 0.130 0.000 1.072 24 D CA -0.389 53.695 54.000 0.140 0.000 0.850 24 D CB -0.744 39.976 40.800 -0.133 0.000 0.922 24 D HN 0.503 nan 8.370 nan 0.000 0.516 25 Y N 2.421 122.828 120.300 0.180 0.000 2.610 25 Y HA -0.001 4.549 4.550 -0.000 0.000 0.332 25 Y C 1.690 177.652 175.900 0.103 0.000 1.201 25 Y CA -0.874 57.241 58.100 0.026 0.000 1.465 25 Y CB 0.549 38.883 38.460 -0.210 0.000 1.283 25 Y HN 0.159 nan 8.280 nan 0.000 0.563 26 W N 5.834 126.724 121.300 -0.683 0.000 2.402 26 W HA -0.113 4.547 4.660 -0.000 0.000 0.286 26 W C 0.829 177.321 176.519 -0.045 0.000 1.221 26 W CA 1.213 58.424 57.345 -0.222 0.000 1.257 26 W CB -0.413 28.862 29.460 -0.309 0.000 1.120 26 W HN 0.592 nan 8.180 nan 0.000 0.551 27 R N -0.028 119.650 120.500 -1.370 0.000 2.280 27 R HA -0.079 4.261 4.340 -0.000 0.000 0.207 27 R C 1.038 177.297 176.300 -0.067 0.000 1.043 27 R CA 0.761 56.298 56.100 -0.938 0.000 1.006 27 R CB -0.461 29.186 30.300 -1.089 0.000 0.885 27 R HN 0.224 nan 8.270 nan 0.000 0.467 28 H N -0.338 118.828 119.070 0.159 0.000 2.567 28 H HA 0.025 4.581 4.556 -0.000 0.000 0.294 28 H C 1.832 177.195 175.328 0.058 0.000 1.050 28 H CA -0.591 55.615 56.048 0.264 0.000 1.168 28 H CB -0.516 29.434 29.762 0.312 0.000 1.422 28 H HN 0.331 nan 8.280 nan 0.000 0.562 29 c N -1.308 117.310 118.600 0.031 0.000 2.422 29 c HA 0.070 4.639 4.570 -0.000 0.000 0.286 29 c C 1.696 175.448 174.090 -0.563 0.000 1.412 29 c CA 0.614 56.506 56.329 -0.728 0.000 1.786 29 c CB -0.523 41.639 42.510 -0.581 0.000 1.835 29 c HN 0.394 nan 8.230 nan 0.000 0.533 30 S N -0.579 114.911 115.700 -0.349 0.000 2.901 30 S HA 0.420 4.890 4.470 -0.000 0.000 0.248 30 S C -0.206 173.859 174.600 -0.891 0.000 1.021 30 S CA -0.509 57.389 58.200 -0.503 0.000 1.090 30 S CB -0.470 62.564 63.200 -0.277 0.000 1.039 30 S HN 0.605 nan 8.310 nan 0.000 0.514 31 I N 2.072 122.213 120.570 -0.714 0.000 2.575 31 I HA 0.327 4.497 4.170 -0.000 0.000 0.285 31 I C -0.742 175.185 176.117 -0.316 0.000 1.085 31 I CA 0.105 61.060 61.300 -0.575 0.000 1.403 31 I CB 0.702 38.598 38.000 -0.172 0.000 1.409 31 I HN 0.176 nan 8.210 nan 0.000 0.557 32 D N 5.688 125.943 120.400 -0.242 0.000 2.421 32 D HA 0.609 5.249 4.640 -0.000 0.000 0.254 32 D C -0.250 175.934 176.300 -0.193 0.000 1.238 32 D CA 0.272 54.162 54.000 -0.185 0.000 0.919 32 D CB 1.025 41.715 40.800 -0.183 0.000 1.152 32 D HN 0.829 nan 8.370 nan 0.000 0.552 33 G N 3.235 111.965 108.800 -0.116 0.000 2.350 33 G HA2 0.017 3.977 3.960 -0.000 0.000 0.085 33 G HA3 0.017 3.977 3.960 -0.000 0.000 0.085 33 G C -1.300 173.660 174.900 0.099 0.000 1.159 33 G CA -0.752 44.334 45.100 -0.022 0.000 1.146 33 G HN 0.440 nan 8.290 nan 0.000 0.449 34 N N -0.044 118.776 118.700 0.200 0.000 2.225 34 N HA 0.501 5.241 4.740 -0.000 0.000 0.298 34 N C -0.906 174.584 175.510 -0.034 0.000 1.076 34 N CA -0.633 52.436 53.050 0.031 0.000 0.792 34 N CB 2.666 41.133 38.487 -0.034 0.000 1.498 34 N HN 0.397 nan 8.380 nan 0.000 0.474 35 I N 1.576 122.092 120.570 -0.091 0.000 2.494 35 I HA -0.007 4.163 4.170 -0.000 0.000 0.289 35 I C 1.586 177.655 176.117 -0.080 0.000 1.106 35 I CA -0.387 60.843 61.300 -0.118 0.000 1.369 35 I CB 0.214 38.131 38.000 -0.138 0.000 1.410 35 I HN 0.628 nan 8.210 nan 0.000 0.523 36 c N 3.827 122.391 118.600 -0.059 0.000 2.398 36 c HA -0.213 4.357 4.570 -0.000 0.000 0.279 36 c C 2.350 176.420 174.090 -0.033 0.000 1.250 36 c CA 1.245 57.544 56.329 -0.050 0.000 1.786 36 c CB -1.002 41.493 42.510 -0.025 0.000 2.018 36 c HN 0.894 nan 8.230 nan 0.000 0.494 37 D N -0.425 119.960 120.400 -0.025 0.000 2.265 37 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 37 D C 1.656 177.942 176.300 -0.022 0.000 0.977 37 D CA 1.001 54.987 54.000 -0.024 0.000 0.871 37 D CB -0.158 40.625 40.800 -0.028 0.000 0.925 37 D HN 0.531 nan 8.370 nan 0.000 0.485 38 c N -0.176 118.408 118.600 -0.028 0.000 2.576 38 c HA 0.191 4.761 4.570 -0.000 0.000 0.267 38 c C 1.584 175.665 174.090 -0.014 0.000 1.364 38 c CA 0.501 56.817 56.329 -0.022 0.000 1.723 38 c CB -1.338 41.157 42.510 -0.025 0.000 1.778 38 c HN 0.395 nan 8.230 nan 0.000 0.572 39 S N -0.977 114.718 115.700 -0.008 0.000 2.941 39 S HA 0.493 4.963 4.470 -0.000 0.000 0.251 39 S C 0.899 175.526 174.600 0.045 0.000 1.029 39 S CA 0.562 58.786 58.200 0.040 0.000 1.062 39 S CB 0.016 63.267 63.200 0.085 0.000 0.977 39 S HN 0.906 nan 8.310 nan 0.000 0.552 40 G N -0.087 108.720 108.800 0.011 0.000 2.159 40 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.227 40 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.227 40 G C 0.547 175.435 174.900 -0.020 0.000 0.986 40 G CA -0.132 44.966 45.100 -0.004 0.000 0.651 40 G HN 1.079 nan 8.290 nan 0.000 0.523 41 G N -0.337 108.452 108.800 -0.019 0.000 2.630 41 G HA2 0.885 4.845 3.960 -0.000 0.000 0.223 41 G HA3 0.885 4.845 3.960 -0.000 0.000 0.223 41 G C 0.431 175.317 174.900 -0.024 0.000 1.434 41 G CA 0.907 45.991 45.100 -0.028 0.000 1.057 41 G HN 1.741 nan 8.290 nan 0.000 0.570 42 S N -2.258 113.428 115.700 -0.023 0.000 2.819 42 S HA 0.378 4.847 4.470 -0.000 0.000 0.299 42 S C 0.850 175.439 174.600 -0.019 0.000 1.192 42 S CA -0.225 57.960 58.200 -0.025 0.000 0.847 42 S CB 1.023 64.207 63.200 -0.027 0.000 1.224 42 S HN 0.671 nan 8.310 nan 0.000 0.537 43 L N 1.482 122.689 121.223 -0.027 0.000 2.081 43 L HA -0.014 4.326 4.340 -0.000 0.000 0.212 43 L C 2.097 178.971 176.870 0.006 0.000 1.080 43 L CA 3.014 57.848 54.840 -0.010 0.000 0.754 43 L CB -1.014 41.017 42.059 -0.047 0.000 0.893 43 L HN 1.105 nan 8.230 nan 0.000 0.433 44 T N -4.933 109.613 114.554 -0.012 0.000 3.043 44 T HA 0.286 4.636 4.350 -0.000 0.000 0.272 44 T C 0.481 175.171 174.700 -0.016 0.000 0.990 44 T CA -0.545 61.545 62.100 -0.016 0.000 0.897 44 T CB -0.183 68.669 68.868 -0.026 0.000 1.111 44 T HN 0.161 nan 8.240 nan 0.000 0.529 45 N N 0.312 119.002 118.700 -0.017 0.000 2.335 45 N HA 0.485 5.225 4.740 -0.000 0.000 0.304 45 N C -0.835 174.659 175.510 -0.027 0.000 1.135 45 N CA -0.447 52.590 53.050 -0.021 0.000 0.817 45 N CB 1.761 40.233 38.487 -0.024 0.000 1.294 45 N HN 0.171 nan 8.380 nan 0.000 0.497 46 c N 1.507 120.085 118.600 -0.037 0.000 2.534 46 c HA 0.360 4.930 4.570 -0.000 0.000 0.385 46 c C -1.706 172.336 174.090 -0.080 0.000 1.264 46 c CA -0.669 55.626 56.329 -0.057 0.000 2.342 46 c CB 0.307 42.774 42.510 -0.072 0.000 2.564 46 c HN 0.554 nan 8.230 nan 0.000 0.603 47 P HA 0.187 nan 4.420 nan 0.000 0.270 47 P C -2.539 174.648 177.300 -0.187 0.000 1.223 47 P CA -0.698 62.323 63.100 -0.131 0.000 0.785 47 P CB -0.319 31.292 31.700 -0.149 0.000 0.923 48 P HA 0.056 nan 4.420 nan 0.000 0.266 48 P C 1.011 178.194 177.300 -0.196 0.000 1.195 48 P CA 1.252 64.281 63.100 -0.120 0.000 0.768 48 P CB 0.033 31.698 31.700 -0.060 0.000 0.838 49 G N 1.200 109.919 108.800 -0.134 0.000 2.241 49 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 49 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 49 G C 0.424 175.225 174.900 -0.166 0.000 0.998 49 G CA 0.423 45.485 45.100 -0.063 0.000 0.621 49 G HN 0.843 nan 8.290 nan 0.000 0.519 50 T N -0.870 113.435 114.554 -0.415 0.000 2.881 50 T HA 0.700 5.050 4.350 -0.000 0.000 0.278 50 T C -0.240 174.362 174.700 -0.164 0.000 0.982 50 T CA -0.370 61.489 62.100 -0.402 0.000 0.989 50 T CB 2.116 70.654 68.868 -0.551 0.000 1.058 50 T HN 0.216 nan 8.240 nan 0.000 0.529 51 K N 1.211 121.553 120.400 -0.097 0.000 2.270 51 K HA 0.509 4.829 4.320 -0.000 0.000 0.255 51 K C -1.006 175.578 176.600 -0.026 0.000 0.936 51 K CA -0.969 55.294 56.287 -0.040 0.000 0.809 51 K CB 2.022 34.518 32.500 -0.006 0.000 1.131 51 K HN 0.605 nan 8.250 nan 0.000 0.427 52 L N 2.238 123.455 121.223 -0.011 0.000 2.265 52 L HA 0.416 4.756 4.340 -0.000 0.000 0.288 52 L C -0.158 176.732 176.870 0.033 0.000 1.058 52 L CA -0.147 54.696 54.840 0.004 0.000 0.809 52 L CB 0.776 42.833 42.059 -0.003 0.000 1.179 52 L HN 0.782 nan 8.230 nan 0.000 0.429 53 A N 3.240 126.093 122.820 0.057 0.000 2.366 53 A HA 0.459 4.779 4.320 -0.000 0.000 0.249 53 A C 1.130 178.765 177.584 0.086 0.000 1.084 53 A CA 0.360 52.453 52.037 0.094 0.000 0.794 53 A CB 0.091 19.175 19.000 0.140 0.000 1.034 53 A HN 0.960 nan 8.150 nan 0.000 0.491 54 T N -1.555 113.062 114.554 0.106 0.000 3.034 54 T HA 0.485 4.835 4.350 -0.000 0.000 0.248 54 T C 0.803 175.541 174.700 0.064 0.000 1.040 54 T CA 0.726 62.869 62.100 0.071 0.000 1.107 54 T CB -0.272 68.634 68.868 0.063 0.000 0.932 54 T HN 1.234 nan 8.240 nan 0.000 0.474 55 A N 1.420 124.317 122.820 0.128 0.000 2.269 55 A HA 0.858 5.178 4.320 -0.000 0.000 0.319 55 A C 0.270 177.868 177.584 0.022 0.000 1.110 55 A CA -0.171 51.909 52.037 0.072 0.000 0.847 55 A CB 1.067 20.168 19.000 0.168 0.000 1.161 55 A HN 1.021 nan 8.150 nan 0.000 0.497 59 A N 0.995 124.027 122.820 0.354 0.000 2.594 59 A HA 0.960 5.280 4.320 -0.000 0.000 0.295 59 A C -0.358 177.360 177.584 0.223 0.000 1.071 59 A CA -0.096 52.127 52.037 0.311 0.000 0.685 59 A CB 1.801 20.980 19.000 0.298 0.000 1.285 59 A HN 2.301 nan 8.150 nan 0.000 0.405 60 S N 0.087 115.885 115.700 0.163 0.000 2.465 60 S HA 0.529 4.999 4.470 -0.000 0.000 0.279 60 S C -0.148 174.579 174.600 0.211 0.000 1.201 60 S CA -0.502 57.799 58.200 0.169 0.000 1.053 60 S CB 0.102 63.371 63.200 0.115 0.000 0.953 60 S HN 0.762 nan 8.310 nan 0.000 0.488 61 c N 3.697 122.487 118.600 0.317 0.000 2.382 61 c HA 0.496 5.066 4.570 -0.000 0.000 0.327 61 c C -0.090 174.329 174.090 0.547 0.000 1.250 61 c CA -1.013 55.580 56.329 0.441 0.000 1.707 61 c CB -0.320 42.466 42.510 0.460 0.000 2.272 61 c HN 0.926 nan 8.230 nan 0.000 0.506 62 Y N 3.206 123.713 120.300 0.345 0.000 2.335 62 Y HA 0.304 4.854 4.550 -0.000 0.000 0.331 62 Y C 0.358 176.287 175.900 0.048 0.000 1.094 62 Y CA 0.306 58.504 58.100 0.163 0.000 1.253 62 Y CB 0.357 38.885 38.460 0.113 0.000 1.203 62 Y HN 0.737 nan 8.280 nan 0.000 0.508 63 N N 8.482 126.624 118.700 -0.929 0.000 2.485 63 N HA 0.262 5.002 4.740 -0.000 0.000 0.243 63 N C -2.136 172.679 175.510 -1.159 0.000 0.987 63 N CA -2.624 49.576 53.050 -1.417 0.000 0.940 63 N CB 1.403 38.866 38.487 -1.706 0.000 1.122 63 N HN 0.430 nan 8.380 nan 0.000 0.509 64 P HA -0.052 nan 4.420 nan 0.000 0.226 64 P C 0.919 178.043 177.300 -0.294 0.000 1.153 64 P CA 0.932 63.842 63.100 -0.316 0.000 0.777 64 P CB 0.401 32.069 31.700 -0.054 0.000 0.794 65 T N 0.872 115.197 114.554 -0.382 0.000 2.737 65 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 65 T C 1.171 175.741 174.700 -0.216 0.000 1.038 65 T CA 2.100 64.052 62.100 -0.248 0.000 1.144 65 T CB -0.544 68.184 68.868 -0.232 0.000 0.866 65 T HN 0.355 nan 8.240 nan 0.000 0.434 66 D N -0.965 119.261 120.400 -0.290 0.000 2.469 66 D HA 0.268 4.908 4.640 -0.000 0.000 0.213 66 D C 1.331 177.505 176.300 -0.210 0.000 1.135 66 D CA 0.651 54.538 54.000 -0.189 0.000 0.834 66 D CB -0.414 40.316 40.800 -0.117 0.000 1.009 66 D HN 0.410 nan 8.370 nan 0.000 0.507 67 G N 0.073 108.650 108.800 -0.371 0.000 2.148 67 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 67 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 67 G C -0.011 174.724 174.900 -0.275 0.000 0.981 67 G CA 0.124 45.047 45.100 -0.294 0.000 0.670 67 G HN 0.374 nan 8.290 nan 0.000 0.528 68 Q N 0.040 119.609 119.800 -0.384 0.000 2.257 68 Q HA 0.682 5.022 4.340 -0.000 0.000 0.262 68 Q C -0.154 175.597 176.000 -0.414 0.000 0.997 68 Q CA -0.361 55.233 55.803 -0.348 0.000 0.873 68 Q CB 1.845 30.342 28.738 -0.401 0.000 1.312 68 Q HN 0.228 nan 8.270 nan 0.000 0.450 69 S N 0.969 116.485 115.700 -0.306 0.000 2.525 69 S HA 0.652 5.122 4.470 -0.000 0.000 0.290 69 S C -1.004 173.421 174.600 -0.292 0.000 1.152 69 S CA -0.420 57.712 58.200 -0.113 0.000 1.072 69 S CB 0.432 63.666 63.200 0.056 0.000 1.027 69 S HN 0.322 nan 8.310 nan 0.000 0.500 70 Y N 0.648 121.051 120.300 0.171 0.000 2.536 70 Y HA 0.523 5.073 4.550 -0.000 0.000 0.347 70 Y C -0.423 175.570 175.900 0.155 0.000 1.000 70 Y CA -1.097 57.109 58.100 0.177 0.000 1.051 70 Y CB 0.970 39.601 38.460 0.286 0.000 1.259 70 Y HN 0.426 nan 8.280 nan 0.000 0.468 71 L N 4.301 125.665 121.223 0.235 0.000 2.278 71 L HA 0.375 4.715 4.340 -0.000 0.000 0.287 71 L C -0.927 175.980 176.870 0.061 0.000 1.072 71 L CA -0.155 54.767 54.840 0.137 0.000 0.819 71 L CB -0.212 41.903 42.059 0.093 0.000 1.176 71 L HN 0.361 nan 8.230 nan 0.000 0.435 72 I N 4.713 125.266 120.570 -0.030 0.000 2.385 72 I HA 0.411 4.581 4.170 -0.000 0.000 0.294 72 I C 0.421 176.315 176.117 -0.372 0.000 0.988 72 I CA -0.586 60.544 61.300 -0.283 0.000 1.265 72 I CB 1.162 38.842 38.000 -0.534 0.000 1.388 72 I HN 0.660 nan 8.210 nan 0.000 0.480 73 A N 6.692 129.297 122.820 -0.358 0.000 2.256 73 A HA 0.482 4.802 4.320 -0.000 0.000 0.317 73 A C -0.956 176.435 177.584 -0.322 0.000 1.318 73 A CA -0.434 51.440 52.037 -0.272 0.000 0.894 73 A CB -0.151 18.755 19.000 -0.156 0.000 1.165 73 A HN 0.541 nan 8.150 nan 0.000 0.525 74 Y N 2.654 122.929 120.300 -0.041 0.000 2.623 74 Y HA 0.185 4.735 4.550 -0.000 0.000 0.341 74 Y C 0.990 176.918 175.900 0.046 0.000 1.292 74 Y CA 0.220 58.329 58.100 0.016 0.000 1.840 74 Y CB -0.247 38.238 38.460 0.042 0.000 1.865 74 Y HN 0.584 nan 8.280 nan 0.000 0.440 75 R N 1.203 121.771 120.500 0.114 0.000 2.390 75 R HA 0.175 4.515 4.340 -0.000 0.000 0.291 75 R C -0.612 175.797 176.300 0.181 0.000 1.070 75 R CA -0.615 55.562 56.100 0.129 0.000 1.014 75 R CB 0.607 30.942 30.300 0.057 0.000 1.007 75 R HN 0.349 nan 8.270 nan 0.000 0.466 76 D N 1.344 121.879 120.400 0.226 0.000 2.264 76 D HA 0.152 4.792 4.640 -0.000 0.000 0.249 76 D C -0.387 175.969 176.300 0.093 0.000 1.070 76 D CA -0.322 53.810 54.000 0.221 0.000 0.912 76 D CB 1.204 42.207 40.800 0.339 0.000 1.193 76 D HN 0.426 nan 8.370 nan 0.000 0.427 77 c N 2.110 120.716 118.600 0.011 0.000 2.307 77 c HA 0.560 5.130 4.570 -0.000 0.000 0.340 77 c C 0.456 174.505 174.090 -0.068 0.000 1.275 77 c CA -0.708 55.597 56.329 -0.040 0.000 1.811 77 c CB -0.501 41.976 42.510 -0.056 0.000 2.372 77 c HN 0.547 nan 8.230 nan 0.000 0.531 78 c N 1.096 119.669 118.600 -0.045 0.000 2.913 78 c HA 0.906 5.476 4.570 -0.000 0.000 0.322 78 c C 1.172 175.270 174.090 0.014 0.000 1.292 78 c CA 0.493 56.818 56.329 -0.006 0.000 1.649 78 c CB 0.923 43.442 42.510 0.014 0.000 2.139 78 c HN 1.219 nan 8.230 nan 0.000 0.475 79 G N -0.059 108.776 108.800 0.058 0.000 2.141 79 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.242 79 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.242 79 G C -0.638 174.396 174.900 0.223 0.000 0.982 79 G CA 0.419 45.578 45.100 0.099 0.000 0.662 79 G HN 0.637 nan 8.290 nan 0.000 0.527 80 Y N -0.445 119.803 120.300 -0.087 0.000 2.581 80 Y HA 0.652 5.202 4.550 -0.000 0.000 0.345 80 Y C 0.303 176.208 175.900 0.008 0.000 1.036 80 Y CA -1.899 56.138 58.100 -0.104 0.000 1.042 80 Y CB 1.354 39.602 38.460 -0.353 0.000 1.289 80 Y HN 0.111 nan 8.280 nan 0.000 0.471 81 N N 0.380 119.161 118.700 0.135 0.000 2.416 81 N HA 0.013 4.753 4.740 -0.000 0.000 0.246 81 N C -0.569 175.083 175.510 0.236 0.000 1.260 81 N CA 0.113 53.245 53.050 0.136 0.000 0.897 81 N CB 0.789 39.312 38.487 0.059 0.000 1.110 81 N HN 0.542 nan 8.380 nan 0.000 0.439 82 V N 2.383 122.385 119.914 0.146 0.000 2.720 82 V HA -0.104 4.016 4.120 -0.000 0.000 0.307 82 V C 1.742 177.840 176.094 0.006 0.000 1.071 82 V CA 1.135 63.478 62.300 0.072 0.000 1.199 82 V CB 0.267 32.183 31.823 0.155 0.000 0.900 82 V HN 0.926 nan 8.190 nan 0.000 0.494 83 S N 4.540 120.070 115.700 -0.282 0.000 2.382 83 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 83 S C 1.717 176.283 174.600 -0.057 0.000 1.027 83 S CA 1.389 59.449 58.200 -0.234 0.000 0.991 83 S CB -0.643 62.248 63.200 -0.514 0.000 0.823 83 S HN 2.580 nan 8.310 nan 0.000 0.469 84 G N 1.157 109.927 108.800 -0.051 0.000 2.184 84 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.264 84 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.264 84 G C 0.131 175.022 174.900 -0.016 0.000 0.975 84 G CA 0.333 45.426 45.100 -0.011 0.000 0.642 84 G HN 0.692 nan 8.290 nan 0.000 0.536 85 R N -1.031 119.446 120.500 -0.039 0.000 2.532 85 R HA 0.542 4.882 4.340 -0.000 0.000 0.295 85 R C 0.876 177.158 176.300 -0.031 0.000 0.968 85 R CA -0.222 55.863 56.100 -0.026 0.000 0.916 85 R CB 1.145 31.431 30.300 -0.024 0.000 1.124 85 R HN 0.637 nan 8.270 nan 0.000 0.463 86 c N 2.066 120.658 118.600 -0.013 0.000 3.727 86 c HA -0.073 4.497 4.570 -0.000 0.000 0.293 86 c C -1.802 172.281 174.090 -0.012 0.000 1.339 86 c CA -0.789 55.535 56.329 -0.008 0.000 2.150 86 c CB -2.422 40.080 42.510 -0.015 0.000 1.383 86 c HN 0.647 nan 8.230 nan 0.000 0.614 87 P HA 0.457 nan 4.420 nan 0.000 0.275 87 P C -0.159 177.145 177.300 0.006 0.000 1.227 87 P CA 0.260 63.362 63.100 0.003 0.000 0.781 87 P CB 0.854 32.559 31.700 0.008 0.000 0.906 88 c N 3.261 121.857 118.600 -0.007 0.000 2.888 88 c HA 0.641 5.211 4.570 -0.000 0.000 0.308 88 c C -0.612 173.461 174.090 -0.028 0.000 1.213 88 c CA -0.423 55.908 56.329 0.004 0.000 1.461 88 c CB 1.519 44.038 42.510 0.014 0.000 1.934 88 c HN 0.577 nan 8.230 nan 0.000 0.474 89 L N 3.978 125.189 121.223 -0.020 0.000 2.446 89 L HA 0.623 4.963 4.340 -0.000 0.000 0.268 89 L C -1.284 175.541 176.870 -0.076 0.000 0.975 89 L CA 0.038 54.839 54.840 -0.066 0.000 0.848 89 L CB 0.738 42.760 42.059 -0.063 0.000 1.225 89 L HN 0.720 nan 8.230 nan 0.000 0.410 90 N N 2.306 120.913 118.700 -0.155 0.000 2.328 90 N HA 0.707 5.447 4.740 -0.000 0.000 0.299 90 N C -0.434 174.909 175.510 -0.278 0.000 1.179 90 N CA -0.032 52.864 53.050 -0.257 0.000 0.793 90 N CB 2.216 40.437 38.487 -0.442 0.000 1.366 90 N HN 0.607 nan 8.380 nan 0.000 0.493 91 T N -2.856 111.533 114.554 -0.275 0.000 3.672 91 T HA 0.170 4.520 4.350 -0.000 0.000 0.296 91 T C -0.469 174.117 174.700 -0.189 0.000 0.979 91 T CA -0.561 61.421 62.100 -0.197 0.000 1.013 91 T CB -0.029 68.766 68.868 -0.122 0.000 1.184 91 T HN 0.147 nan 8.240 nan 0.000 0.477 92 E N 1.835 121.871 120.200 -0.272 0.000 2.292 92 E HA 0.381 4.731 4.350 -0.000 0.000 0.265 92 E C 1.435 177.957 176.600 -0.130 0.000 1.093 92 E CA 0.941 57.222 56.400 -0.197 0.000 0.922 92 E CB 0.410 29.955 29.700 -0.258 0.000 1.001 92 E HN 0.819 nan 8.360 nan 0.000 0.444 93 G N 3.333 112.065 108.800 -0.114 0.000 2.162 93 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 93 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 93 G C 0.323 175.131 174.900 -0.153 0.000 0.976 93 G CA 0.333 45.342 45.100 -0.152 0.000 0.655 93 G HN 0.501 nan 8.290 nan 0.000 0.533 94 E N 0.570 120.712 120.200 -0.096 0.000 2.324 94 E HA 0.433 4.783 4.350 -0.000 0.000 0.271 94 E C 0.585 177.160 176.600 -0.041 0.000 1.028 94 E CA -0.117 56.257 56.400 -0.044 0.000 0.890 94 E CB 0.246 29.912 29.700 -0.056 0.000 1.004 94 E HN 0.458 nan 8.360 nan 0.000 0.431 95 L N 5.259 126.480 121.223 -0.002 0.000 2.332 95 L HA 0.476 4.816 4.340 -0.000 0.000 0.269 95 L C -1.995 174.823 176.870 -0.085 0.000 1.016 95 L CA -2.265 52.543 54.840 -0.054 0.000 0.809 95 L CB 1.263 43.298 42.059 -0.039 0.000 1.280 95 L HN 0.407 nan 8.230 nan 0.000 0.447 96 P HA 0.006 nan 4.420 nan 0.000 0.275 96 P C 0.664 177.847 177.300 -0.195 0.000 1.270 96 P CA -0.403 62.609 63.100 -0.147 0.000 0.791 96 P CB 0.716 32.402 31.700 -0.024 0.000 1.089 97 V N 0.323 120.228 119.914 -0.014 0.000 2.759 97 V HA -0.208 3.912 4.120 -0.000 0.000 0.256 97 V C 1.585 177.717 176.094 0.063 0.000 1.080 97 V CA 1.546 63.869 62.300 0.038 0.000 1.101 97 V CB -1.570 30.296 31.823 0.071 0.000 0.698 97 V HN 0.544 nan 8.190 nan 0.000 0.477 98 Y N -0.055 120.280 120.300 0.059 0.000 2.578 98 Y HA 0.314 4.864 4.550 -0.000 0.000 0.297 98 Y C 1.185 177.128 175.900 0.072 0.000 1.176 98 Y CA -0.210 57.922 58.100 0.055 0.000 1.315 98 Y CB -0.250 38.234 38.460 0.041 0.000 1.031 98 Y HN 0.065 nan 8.280 nan 0.000 0.524 99 R N 1.704 122.031 120.500 -0.288 0.000 2.748 99 R HA 0.240 4.580 4.340 -0.000 0.000 0.283 99 R C -2.408 173.889 176.300 -0.006 0.000 1.507 99 R CA -1.766 54.266 56.100 -0.113 0.000 1.666 99 R CB 0.492 30.705 30.300 -0.146 0.000 1.237 99 R HN 0.184 nan 8.270 nan 0.000 0.633 100 P HA -0.171 nan 4.420 nan 0.000 0.222 100 P C 1.116 178.515 177.300 0.165 0.000 1.147 100 P CA 1.012 64.223 63.100 0.186 0.000 0.790 100 P CB 0.339 32.190 31.700 0.252 0.000 0.780 101 E N -0.226 119.922 120.200 -0.087 0.000 2.267 101 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 101 E C 0.603 176.919 176.600 -0.474 0.000 0.998 101 E CA 1.207 57.374 56.400 -0.387 0.000 0.830 101 E CB -0.909 28.434 29.700 -0.594 0.000 0.751 101 E HN 0.282 nan 8.360 nan 0.000 0.491 102 F N 0.668 120.626 119.950 0.014 0.000 2.683 102 F HA 0.454 4.981 4.527 -0.000 0.000 0.306 102 F C 0.530 176.353 175.800 0.038 0.000 1.102 102 F CA -0.546 57.459 58.000 0.008 0.000 1.244 102 F CB 0.762 39.748 39.000 -0.022 0.000 1.029 102 F HN -0.013 nan 8.300 nan 0.000 0.545 103 A N 1.017 123.988 122.820 0.252 0.000 2.271 103 A HA 0.528 4.848 4.320 -0.000 0.000 0.317 103 A C 0.600 178.354 177.584 0.283 0.000 1.245 103 A CA -0.442 51.721 52.037 0.209 0.000 0.857 103 A CB 0.229 19.333 19.000 0.174 0.000 1.175 103 A HN 0.263 nan 8.150 nan 0.000 0.512 104 N N 0.996 119.774 118.700 0.130 0.000 2.187 104 N HA -0.003 4.737 4.740 -0.000 0.000 0.212 104 N C -0.275 175.222 175.510 -0.021 0.000 1.152 104 N CA 0.058 53.170 53.050 0.103 0.000 0.872 104 N CB 0.426 38.899 38.487 -0.024 0.000 1.025 104 N HN 0.501 nan 8.380 nan 0.000 0.514 105 D N 0.657 121.026 120.400 -0.052 0.000 2.317 105 D HA 0.079 4.719 4.640 -0.000 0.000 0.211 105 D C 0.610 176.789 176.300 -0.203 0.000 0.966 105 D CA 0.237 54.165 54.000 -0.120 0.000 0.876 105 D CB 0.652 41.399 40.800 -0.089 0.000 0.927 105 D HN 0.390 nan 8.370 nan 0.000 0.519 106 I N 1.707 122.113 120.570 -0.273 0.000 2.754 106 I HA -0.089 4.081 4.170 -0.000 0.000 0.285 106 I C 0.584 176.326 176.117 -0.624 0.000 1.166 106 I CA -0.245 60.725 61.300 -0.549 0.000 1.417 106 I CB 0.899 38.326 38.000 -0.954 0.000 1.382 106 I HN -0.224 nan 8.210 nan 0.000 0.588 107 I N 5.604 125.845 120.570 -0.549 0.000 2.308 107 I HA -0.010 4.160 4.170 -0.000 0.000 0.293 107 I C -0.320 175.513 176.117 -0.473 0.000 1.078 107 I CA -0.232 60.833 61.300 -0.392 0.000 1.292 107 I CB -0.170 37.668 38.000 -0.270 0.000 1.423 107 I HN 0.570 nan 8.210 nan 0.000 0.493 108 W N 5.895 127.162 121.300 -0.055 0.000 1.518 108 W HA 0.204 4.864 4.660 -0.000 0.000 0.426 108 W C 0.833 177.328 176.519 -0.041 0.000 0.675 108 W CA -0.505 56.833 57.345 -0.011 0.000 1.936 108 W CB 0.525 30.040 29.460 0.091 0.000 1.749 108 W HN 0.552 nan 8.180 nan 0.000 0.247 109 c N 0.568 119.120 118.600 -0.080 0.000 3.038 109 c HA 0.202 4.772 4.570 -0.000 0.000 0.279 109 c C 0.880 174.946 174.090 -0.040 0.000 1.276 109 c CA -0.654 55.640 56.329 -0.057 0.000 1.697 109 c CB -1.359 41.083 42.510 -0.114 0.000 2.032 109 c HN 0.220 nan 8.230 nan 0.000 0.636 110 F N 1.308 121.367 119.950 0.182 0.000 2.629 110 F HA 0.372 4.899 4.527 -0.000 0.000 0.369 110 F C 1.631 177.500 175.800 0.115 0.000 1.125 110 F CA 1.853 59.938 58.000 0.142 0.000 1.330 110 F CB -0.206 38.902 39.000 0.181 0.000 1.071 110 F HN 0.407 nan 8.300 nan 0.000 0.595 111 G N 0.782 109.741 108.800 0.265 0.000 2.199 111 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.254 111 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.254 111 G C 0.324 175.287 174.900 0.106 0.000 0.982 111 G CA -0.200 44.996 45.100 0.160 0.000 0.632 111 G HN 1.119 nan 8.290 nan 0.000 0.529 112 A N 0.231 123.109 122.820 0.096 0.000 2.445 112 A HA 0.578 4.898 4.320 -0.000 0.000 0.242 112 A C 0.584 178.196 177.584 0.047 0.000 1.075 112 A CA 0.515 52.586 52.037 0.058 0.000 0.777 112 A CB 0.186 19.210 19.000 0.041 0.000 1.013 112 A HN 0.591 nan 8.150 nan 0.000 0.493 113 E N 0.988 121.207 120.200 0.032 0.000 2.481 113 E HA 0.179 4.528 4.350 -0.000 0.000 0.263 113 E C -0.098 176.518 176.600 0.027 0.000 0.992 113 E CA 1.187 57.603 56.400 0.026 0.000 0.938 113 E CB 0.069 29.778 29.700 0.015 0.000 0.933 113 E HN 0.571 nan 8.360 nan 0.000 0.453 114 D N 2.017 122.433 120.400 0.027 0.000 3.041 114 D HA -0.190 4.450 4.640 -0.000 0.000 0.220 114 D C -0.749 175.568 176.300 0.029 0.000 1.157 114 D CA 1.110 55.125 54.000 0.025 0.000 0.876 114 D CB -1.121 39.691 40.800 0.021 0.000 1.107 114 D HN 0.695 nan 8.370 nan 0.000 0.422 115 D N -1.860 118.563 120.400 0.038 0.000 2.792 115 D HA -0.221 4.419 4.640 -0.000 0.000 0.231 115 D C 0.464 176.781 176.300 0.029 0.000 1.160 115 D CA 1.342 55.369 54.000 0.045 0.000 0.697 115 D CB -1.236 39.592 40.800 0.047 0.000 1.070 115 D HN 0.670 nan 8.370 nan 0.000 0.426 116 A N 0.106 122.940 122.820 0.024 0.000 2.524 116 A HA 0.237 4.557 4.320 -0.000 0.000 0.250 116 A C 1.304 178.885 177.584 -0.004 0.000 1.078 116 A CA 0.415 52.461 52.037 0.016 0.000 0.761 116 A CB 0.421 19.434 19.000 0.022 0.000 1.012 116 A HN 0.186 nan 8.150 nan 0.000 0.500 117 M N 1.700 121.291 119.600 -0.016 0.000 2.289 117 M HA 0.077 4.557 4.480 -0.000 0.000 0.335 117 M C 0.689 176.969 176.300 -0.033 0.000 0.961 117 M CA 0.405 55.667 55.300 -0.063 0.000 1.018 117 M CB -0.465 32.086 32.600 -0.083 0.000 1.678 117 M HN 0.815 nan 8.290 nan 0.000 0.589 118 T N -1.024 113.538 114.554 0.014 0.000 2.904 118 T HA 0.365 4.715 4.350 -0.000 0.000 0.290 118 T C -0.631 174.131 174.700 0.102 0.000 1.018 118 T CA -0.396 61.737 62.100 0.055 0.000 1.075 118 T CB 1.532 70.434 68.868 0.057 0.000 0.986 118 T HN 0.168 nan 8.240 nan 0.000 0.523 119 Y N 1.549 121.861 120.300 0.021 0.000 2.327 119 Y HA 0.373 4.923 4.550 -0.000 0.000 0.336 119 Y C 0.815 176.783 175.900 0.113 0.000 1.035 119 Y CA -0.757 57.364 58.100 0.036 0.000 1.165 119 Y CB 1.031 39.486 38.460 -0.009 0.000 1.181 119 Y HN 0.993 nan 8.280 nan 0.000 0.494 120 H N 3.977 122.573 119.070 -0.791 0.000 2.426 120 H HA 0.298 4.854 4.556 -0.000 0.000 0.286 120 H C -0.233 174.585 175.328 -0.850 0.000 0.990 120 H CA 0.910 56.605 56.048 -0.589 0.000 1.237 120 H CB 0.519 30.114 29.762 -0.278 0.000 1.466 120 H HN 0.712 nan 8.280 nan 0.000 0.525 121 c N -1.366 116.648 118.600 -0.977 0.000 3.295 121 c HA 0.723 5.293 4.570 -0.000 0.000 0.341 121 c C -0.913 173.069 174.090 -0.180 0.000 1.418 121 c CA -0.641 55.351 56.329 -0.561 0.000 1.240 121 c CB 1.391 43.689 42.510 -0.353 0.000 1.562 121 c HN 0.377 nan 8.230 nan 0.000 0.457 122 T N 1.868 116.467 114.554 0.074 0.000 2.841 122 T HA 0.672 5.022 4.350 -0.000 0.000 0.283 122 T C -0.117 174.649 174.700 0.110 0.000 1.000 122 T CA -0.260 61.951 62.100 0.185 0.000 0.977 122 T CB 1.120 70.159 68.868 0.285 0.000 0.979 122 T HN 0.943 nan 8.240 nan 0.000 0.446 123 I N -0.505 120.131 120.570 0.110 0.000 2.664 123 I HA 0.725 4.895 4.170 -0.000 0.000 0.308 123 I C -0.011 176.152 176.117 0.077 0.000 0.984 123 I CA -0.644 60.701 61.300 0.075 0.000 1.213 123 I CB 1.717 39.734 38.000 0.028 0.000 1.379 123 I HN 0.413 nan 8.210 nan 0.000 0.501 124 S N 3.811 119.544 115.700 0.054 0.000 2.256 124 S HA 0.359 4.829 4.470 -0.000 0.000 0.210 124 S C -2.423 172.091 174.600 -0.144 0.000 1.329 124 S CA -0.964 57.200 58.200 -0.060 0.000 1.267 124 S CB -0.345 62.940 63.200 0.143 0.000 1.086 124 S HN 0.576 nan 8.310 nan 0.000 0.468 125 P HA 0.290 nan 4.420 nan 0.000 0.275 125 P C -0.302 176.912 177.300 -0.145 0.000 1.228 125 P CA -0.395 62.636 63.100 -0.115 0.000 0.786 125 P CB 0.764 32.416 31.700 -0.079 0.000 0.927 126 I N 2.484 122.993 120.570 -0.101 0.000 2.496 126 I HA -0.005 4.165 4.170 -0.000 0.000 0.285 126 I C 1.704 177.814 176.117 -0.011 0.000 1.080 126 I CA -0.022 61.252 61.300 -0.042 0.000 1.404 126 I CB 1.063 39.059 38.000 -0.007 0.000 1.403 126 I HN 0.208 nan 8.210 nan 0.000 0.539 127 V N 2.285 122.203 119.914 0.007 0.000 3.645 127 V HA 0.640 4.759 4.120 -0.000 0.000 0.275 127 V C 0.562 176.683 176.094 0.046 0.000 1.356 127 V CA 0.479 62.785 62.300 0.010 0.000 1.051 127 V CB -0.048 31.760 31.823 -0.025 0.000 0.828 127 V HN 0.852 nan 8.190 nan 0.000 0.441 128 G N -0.324 108.533 108.800 0.096 0.000 2.495 128 G HA2 0.421 4.380 3.960 -0.000 0.000 0.294 128 G HA3 0.421 4.380 3.960 -0.000 0.000 0.294 128 G C -1.749 173.239 174.900 0.147 0.000 1.397 128 G CA -1.037 44.123 45.100 0.100 0.000 0.790 128 G HN 0.118 nan 8.290 nan 0.000 0.486 129 K N -0.202 120.238 120.400 0.066 0.000 2.143 129 K HA 0.587 4.907 4.320 -0.000 0.000 0.272 129 K C 0.595 177.168 176.600 -0.044 0.000 1.001 129 K CA 0.035 56.290 56.287 -0.053 0.000 0.915 129 K CB 1.993 34.432 32.500 -0.103 0.000 1.047 129 K HN 0.518 nan 8.250 nan 0.000 0.458 130 A N 1.600 124.369 122.820 -0.085 0.000 2.324 130 A HA 0.225 4.545 4.320 -0.000 0.000 0.220 130 A C 0.310 177.861 177.584 -0.055 0.000 1.209 130 A CA 0.202 52.224 52.037 -0.026 0.000 0.918 130 A CB 0.438 19.456 19.000 0.030 0.000 0.959 130 A HN 0.630 nan 8.150 nan 0.000 0.507 131 S N 0.000 115.621 115.700 -0.132 0.000 2.498 131 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 131 S CA 0.000 58.124 58.200 -0.126 0.000 1.107 131 S CB 0.000 63.164 63.200 -0.061 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517