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 3dmm_1_D DATA FIRST_RESID 1 DATA SEQUENCE LIQTPSSLLV QTNHTAKMSc EVKSISKLTS IYWLRERQDP KDKYFEFLAS DATA SEQUENCE WSSSKGVLYG ESVDKKRNII LESSDSRRPF LSIMNVKPED SDFYFcATVG DATA SEQUENCE SPKMVFGTGT KLTVVDVLPT TAP 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.897 176.870 0.045 0.000 1.165 1 L CA 0.000 54.857 54.840 0.028 0.000 0.813 1 L CB 0.000 42.066 42.059 0.012 0.000 0.961 2 I N 1.856 122.444 120.570 0.030 0.000 2.421 2 I HA 0.358 4.523 4.170 -0.008 0.000 0.291 2 I C 0.549 176.682 176.117 0.028 0.000 1.089 2 I CA 0.196 61.517 61.300 0.034 0.000 1.354 2 I CB 0.515 38.528 38.000 0.023 0.000 1.413 2 I HN 0.594 nan 8.210 nan 0.000 0.513 3 Q N 5.011 124.840 119.800 0.048 0.000 2.293 3 Q HA 0.637 4.972 4.340 -0.008 0.000 0.261 3 Q C -1.125 174.893 176.000 0.030 0.000 0.960 3 Q CA -0.480 55.352 55.803 0.048 0.000 0.882 3 Q CB 1.249 30.041 28.738 0.090 0.000 1.275 3 Q HN 0.754 nan 8.270 nan 0.000 0.445 4 T N 5.445 120.001 114.554 0.003 0.000 2.886 4 T HA 0.538 4.883 4.350 -0.008 0.000 0.292 4 T C -2.664 172.023 174.700 -0.021 0.000 1.012 4 T CA -1.260 60.836 62.100 -0.006 0.000 0.982 4 T CB 1.688 70.549 68.868 -0.012 0.000 1.018 4 T HN 0.520 nan 8.240 nan 0.000 0.451 5 P HA 0.243 nan 4.420 nan 0.000 0.286 5 P C 0.843 178.144 177.300 0.001 0.000 1.261 5 P CA -0.585 62.513 63.100 -0.003 0.000 0.821 5 P CB 1.307 33.001 31.700 -0.010 0.000 1.013 6 S N 1.023 116.732 115.700 0.016 0.000 2.442 6 S HA -0.011 4.454 4.470 -0.008 0.000 0.236 6 S C 0.778 175.387 174.600 0.015 0.000 1.007 6 S CA 0.617 58.838 58.200 0.035 0.000 0.965 6 S CB -0.453 62.778 63.200 0.052 0.000 0.773 6 S HN 0.473 nan 8.310 nan 0.000 0.504 7 S N 0.455 116.148 115.700 -0.013 0.000 2.541 7 S HA 0.780 5.245 4.470 -0.008 0.000 0.280 7 S C -1.478 173.087 174.600 -0.059 0.000 1.112 7 S CA -0.733 57.439 58.200 -0.047 0.000 0.925 7 S CB 1.961 65.141 63.200 -0.034 0.000 1.067 7 S HN 0.377 nan 8.310 nan 0.000 0.479 8 L N 3.017 124.188 121.223 -0.087 0.000 2.543 8 L HA 0.702 5.037 4.340 -0.008 0.000 0.265 8 L C -2.081 174.730 176.870 -0.098 0.000 0.945 8 L CA -0.482 54.306 54.840 -0.086 0.000 0.869 8 L CB 1.748 43.748 42.059 -0.099 0.000 1.294 8 L HN 0.627 nan 8.230 nan 0.000 0.405 9 L N 6.648 127.820 121.223 -0.085 0.000 2.349 9 L HA 0.872 5.207 4.340 -0.008 0.000 0.278 9 L C -1.065 175.748 176.870 -0.095 0.000 0.996 9 L CA -0.449 54.338 54.840 -0.088 0.000 0.825 9 L CB 1.801 43.815 42.059 -0.076 0.000 1.243 9 L HN 0.485 nan 8.230 nan 0.000 0.412 10 V N 1.893 121.745 119.914 -0.104 0.000 2.914 10 V HA 0.595 4.710 4.120 -0.008 0.000 0.314 10 V C -0.573 175.433 176.094 -0.147 0.000 1.084 10 V CA -0.780 61.449 62.300 -0.119 0.000 0.963 10 V CB 1.744 33.513 31.823 -0.090 0.000 1.025 10 V HN 0.864 nan 8.190 nan 0.000 0.432 11 Q N 1.363 121.006 119.800 -0.262 0.000 2.288 11 Q HA 0.309 4.644 4.340 -0.008 0.000 0.254 11 Q C -0.064 175.859 176.000 -0.128 0.000 0.932 11 Q CA -0.313 55.298 55.803 -0.319 0.000 0.902 11 Q CB 1.194 29.525 28.738 -0.677 0.000 1.203 11 Q HN 0.967 nan 8.270 nan 0.000 0.415 12 T N 4.354 118.890 114.554 -0.030 0.000 2.867 12 T HA -0.096 4.249 4.350 -0.008 0.000 0.290 12 T C 0.328 175.144 174.700 0.193 0.000 1.025 12 T CA 1.045 63.176 62.100 0.052 0.000 1.146 12 T CB -0.176 68.707 68.868 0.025 0.000 1.024 12 T HN 0.927 nan 8.240 nan 0.000 0.519 13 N N 0.586 119.359 118.700 0.121 0.000 2.850 13 N HA -0.153 4.582 4.740 -0.008 0.000 0.249 13 N C -0.540 174.982 175.510 0.020 0.000 1.060 13 N CA 1.020 54.108 53.050 0.064 0.000 0.825 13 N CB -1.098 37.400 38.487 0.019 0.000 1.132 13 N HN 0.690 nan 8.380 nan 0.000 0.564 14 H N -1.446 117.594 119.070 -0.051 0.000 2.810 14 H HA 0.593 5.144 4.556 -0.009 0.000 0.316 14 H C 0.221 175.508 175.328 -0.067 0.000 1.426 14 H CA -0.114 55.902 56.048 -0.053 0.000 1.413 14 H CB 0.794 30.526 29.762 -0.050 0.000 1.874 14 H HN -0.133 nan 8.280 nan 0.000 0.737 15 T N 0.638 115.224 114.554 0.053 0.000 2.882 15 T HA 0.605 4.950 4.350 -0.008 0.000 0.287 15 T C -0.270 174.407 174.700 -0.039 0.000 0.992 15 T CA -0.608 61.479 62.100 -0.021 0.000 1.076 15 T CB 0.700 69.544 68.868 -0.040 0.000 0.961 15 T HN 0.637 nan 8.240 nan 0.000 0.490 16 A N 3.387 126.149 122.820 -0.096 0.000 2.277 16 A HA 0.568 4.883 4.320 -0.008 0.000 0.318 16 A C 0.021 177.515 177.584 -0.150 0.000 1.339 16 A CA -0.685 51.270 52.037 -0.137 0.000 0.875 16 A CB 0.373 19.245 19.000 -0.213 0.000 1.158 16 A HN 0.724 nan 8.150 nan 0.000 0.514 17 K N 3.134 123.481 120.400 -0.090 0.000 2.156 17 K HA 0.847 5.162 4.320 -0.008 0.000 0.250 17 K C -0.573 176.000 176.600 -0.045 0.000 0.955 17 K CA -0.547 55.716 56.287 -0.040 0.000 0.855 17 K CB 1.043 33.575 32.500 0.054 0.000 1.101 17 K HN 0.893 nan 8.250 nan 0.000 0.434 18 M N -0.385 119.176 119.600 -0.065 0.000 2.643 18 M HA 0.383 4.858 4.480 -0.008 0.000 0.276 18 M C -1.467 174.678 176.300 -0.259 0.000 1.200 18 M CA -0.846 54.379 55.300 -0.123 0.000 0.863 18 M CB 1.868 34.392 32.600 -0.126 0.000 1.711 18 M HN 0.642 nan 8.290 nan 0.000 0.492 19 S N 0.349 115.887 115.700 -0.270 0.000 2.705 19 S HA 0.909 5.374 4.470 -0.008 0.000 0.280 19 S C -1.458 173.114 174.600 -0.046 0.000 1.174 19 S CA -0.639 57.345 58.200 -0.359 0.000 0.823 19 S CB 2.145 64.572 63.200 -1.288 0.000 1.162 19 S HN 1.012 nan 8.310 nan 0.000 0.487 20 c N 0.714 119.284 118.600 -0.050 0.000 2.698 20 c HA 0.654 5.219 4.570 -0.008 0.000 0.309 20 c C -0.581 173.473 174.090 -0.060 0.000 1.186 20 c CA -0.427 55.877 56.329 -0.042 0.000 1.474 20 c CB 1.379 43.832 42.510 -0.095 0.000 2.020 20 c HN 1.020 nan 8.230 nan 0.000 0.474 21 E N 2.272 122.450 120.200 -0.036 0.000 1.993 21 E HA 0.432 4.777 4.350 -0.008 0.000 0.271 21 E C -1.002 175.589 176.600 -0.014 0.000 1.008 21 E CA -0.109 56.279 56.400 -0.020 0.000 0.814 21 E CB 0.643 30.339 29.700 -0.007 0.000 1.098 21 E HN 0.545 nan 8.360 nan 0.000 0.407 22 V N 5.871 125.776 119.914 -0.015 0.000 2.406 22 V HA 0.092 4.207 4.120 -0.008 0.000 0.272 22 V C 1.016 177.111 176.094 0.002 0.000 1.043 22 V CA -0.252 62.042 62.300 -0.011 0.000 0.915 22 V CB 1.236 33.051 31.823 -0.013 0.000 0.988 22 V HN 0.702 nan 8.190 nan 0.000 0.466 23 K N 2.641 123.043 120.400 0.004 0.000 2.076 23 K HA 0.023 4.338 4.320 -0.008 0.000 0.204 23 K C 1.469 178.076 176.600 0.011 0.000 1.051 23 K CA 1.001 57.293 56.287 0.009 0.000 0.949 23 K CB -0.066 32.439 32.500 0.009 0.000 0.726 23 K HN 0.750 nan 8.250 nan 0.000 0.443 24 S N 0.002 115.709 115.700 0.012 0.000 3.736 24 S HA -0.263 4.202 4.470 -0.008 0.000 0.627 24 S C 0.817 175.426 174.600 0.015 0.000 2.426 24 S CA 1.839 60.049 58.200 0.016 0.000 4.022 24 S CB -1.074 62.139 63.200 0.022 0.000 0.237 24 S HN 0.526 nan 8.310 nan 0.000 0.967 25 I N -3.558 117.022 120.570 0.016 0.000 4.967 25 I HA 0.438 4.603 4.170 -0.008 0.000 0.361 25 I C 0.442 176.571 176.117 0.020 0.000 1.230 25 I CA -0.272 61.037 61.300 0.016 0.000 1.420 25 I CB 0.549 38.557 38.000 0.014 0.000 1.716 25 I HN 0.279 nan 8.210 nan 0.000 0.578 26 S N 1.744 117.458 115.700 0.024 0.000 2.718 26 S HA 0.529 4.994 4.470 -0.008 0.000 0.292 26 S C -0.056 174.566 174.600 0.037 0.000 1.125 26 S CA -0.655 57.562 58.200 0.029 0.000 1.013 26 S CB 1.551 64.770 63.200 0.032 0.000 1.192 26 S HN 0.414 nan 8.310 nan 0.000 0.535 27 K N -0.125 120.303 120.400 0.047 0.000 2.642 27 K HA 0.583 4.898 4.320 -0.008 0.000 0.273 27 K C -0.685 175.968 176.600 0.089 0.000 1.029 27 K CA -0.840 55.482 56.287 0.059 0.000 1.071 27 K CB -0.460 32.075 32.500 0.059 0.000 1.451 27 K HN 0.398 nan 8.250 nan 0.000 0.559 28 L N 0.153 121.442 121.223 0.111 0.000 2.615 28 L HA 0.157 4.492 4.340 -0.008 0.000 0.271 28 L C -0.138 176.918 176.870 0.310 0.000 1.183 28 L CA 0.443 55.402 54.840 0.198 0.000 0.933 28 L CB 0.063 42.235 42.059 0.188 0.000 1.199 28 L HN 0.831 nan 8.230 nan 0.000 0.487 29 T N -0.228 114.552 114.554 0.378 0.000 3.467 29 T HA 0.276 4.621 4.350 -0.008 0.000 0.258 29 T C 0.358 175.210 174.700 0.255 0.000 0.999 29 T CA 0.322 62.577 62.100 0.259 0.000 1.148 29 T CB 0.339 69.290 68.868 0.140 0.000 1.186 29 T HN 0.618 nan 8.240 nan 0.000 0.401 30 S N -0.160 115.730 115.700 0.317 0.000 2.579 30 S HA 0.640 5.105 4.470 -0.008 0.000 0.290 30 S C -2.344 172.415 174.600 0.265 0.000 1.123 30 S CA -0.675 57.691 58.200 0.277 0.000 0.894 30 S CB 1.298 64.571 63.200 0.122 0.000 1.095 30 S HN 0.392 nan 8.310 nan 0.000 0.450 31 I N 3.943 124.657 120.570 0.240 0.000 2.730 31 I HA 0.758 4.923 4.170 -0.008 0.000 0.298 31 I C -1.999 174.090 176.117 -0.047 0.000 1.089 31 I CA -0.488 60.869 61.300 0.095 0.000 1.041 31 I CB 1.662 39.669 38.000 0.012 0.000 1.235 31 I HN 0.716 nan 8.210 nan 0.000 0.423 32 Y N 4.369 124.553 120.300 -0.194 0.000 2.509 32 Y HA 0.596 5.149 4.550 0.007 0.000 0.341 32 Y C -1.328 174.371 175.900 -0.334 0.000 1.038 32 Y CA -0.347 57.705 58.100 -0.081 0.000 1.089 32 Y CB 1.888 40.350 38.460 0.002 0.000 1.241 32 Y HN 0.498 nan 8.280 nan 0.000 0.468 33 W N 4.393 125.833 121.300 0.233 0.000 2.647 33 W HA 0.637 5.309 4.660 0.020 0.000 0.328 33 W C -1.648 174.964 176.519 0.156 0.000 1.018 33 W CA -0.490 56.956 57.345 0.168 0.000 1.245 33 W CB 1.206 30.724 29.460 0.097 0.000 1.356 33 W HN 0.063 nan 8.180 nan 0.000 0.443 34 L N 2.551 124.053 121.223 0.466 0.000 2.303 34 L HA 0.661 4.996 4.340 -0.008 0.000 0.266 34 L C -0.110 176.997 176.870 0.396 0.000 1.011 34 L CA -1.548 53.545 54.840 0.423 0.000 0.818 34 L CB 1.536 43.894 42.059 0.497 0.000 1.326 34 L HN 0.478 nan 8.230 nan 0.000 0.435 35 R N 0.523 121.155 120.500 0.219 0.000 2.621 35 R HA 0.351 4.686 4.340 -0.008 0.000 0.292 35 R C -0.803 175.381 176.300 -0.194 0.000 0.969 35 R CA -0.501 55.517 56.100 -0.137 0.000 0.887 35 R CB 1.775 31.854 30.300 -0.368 0.000 1.180 35 R HN 0.754 nan 8.270 nan 0.000 0.450 36 E N 4.107 124.112 120.200 -0.325 0.000 1.993 36 E HA 0.125 4.470 4.350 -0.008 0.000 0.271 36 E C -0.629 175.673 176.600 -0.497 0.000 1.008 36 E CA -0.647 55.343 56.400 -0.684 0.000 0.814 36 E CB 0.561 29.931 29.700 -0.549 0.000 1.098 36 E HN 0.308 nan 8.360 nan 0.000 0.407 37 R N 3.385 123.504 120.500 -0.635 0.000 2.435 37 R HA -0.004 4.331 4.340 -0.008 0.000 0.325 37 R C -0.220 175.814 176.300 -0.444 0.000 1.149 37 R CA -0.061 55.677 56.100 -0.604 0.000 0.995 37 R CB 0.140 29.767 30.300 -1.121 0.000 1.008 37 R HN 0.471 nan 8.270 nan 0.000 0.470 38 Q N 3.492 123.152 119.800 -0.233 0.000 2.322 38 Q HA 0.114 4.449 4.340 -0.008 0.000 0.256 38 Q C -1.064 174.893 176.000 -0.073 0.000 0.960 38 Q CA -0.228 55.503 55.803 -0.119 0.000 0.934 38 Q CB 0.773 29.495 28.738 -0.027 0.000 1.200 38 Q HN 0.563 nan 8.270 nan 0.000 0.435 39 D N 4.203 124.578 120.400 -0.041 0.000 2.452 39 D HA 0.243 4.878 4.640 -0.008 0.000 0.226 39 D C -2.805 173.510 176.300 0.025 0.000 1.366 39 D CA -1.532 52.468 54.000 0.000 0.000 0.986 39 D CB 1.198 42.008 40.800 0.017 0.000 1.420 39 D HN 0.266 nan 8.370 nan 0.000 0.583 40 P HA -0.031 nan 4.420 nan 0.000 0.261 40 P C 0.068 177.389 177.300 0.035 0.000 1.158 40 P CA 0.980 64.095 63.100 0.025 0.000 0.758 40 P CB 0.323 32.034 31.700 0.019 0.000 0.763 41 K N 1.618 122.043 120.400 0.041 0.000 10.695 41 K HA -0.049 4.266 4.320 -0.008 0.000 1.183 41 K C -1.245 175.394 176.600 0.066 0.000 0.894 41 K CA -0.521 55.795 56.287 0.049 0.000 0.695 41 K CB -0.624 31.910 32.500 0.057 0.000 1.312 41 K HN 0.603 nan 8.250 nan 0.000 0.472 42 D N 2.167 122.620 120.400 0.089 0.000 2.449 42 D HA 0.016 4.651 4.640 -0.008 0.000 0.236 42 D C -0.516 175.891 176.300 0.179 0.000 1.149 42 D CA 0.428 54.503 54.000 0.125 0.000 0.878 42 D CB 0.853 41.714 40.800 0.101 0.000 1.198 42 D HN 0.448 nan 8.370 nan 0.000 0.446 43 K N 1.098 121.577 120.400 0.132 0.000 2.095 43 K HA 0.422 4.737 4.320 -0.008 0.000 0.252 43 K C -1.170 175.534 176.600 0.173 0.000 0.977 43 K CA -0.662 55.652 56.287 0.044 0.000 0.900 43 K CB 0.934 33.410 32.500 -0.039 0.000 1.060 43 K HN 0.676 nan 8.250 nan 0.000 0.449 44 Y N -1.584 118.668 120.300 -0.079 0.000 2.717 44 Y HA 0.351 4.895 4.550 -0.010 0.000 0.345 44 Y C -1.909 173.928 175.900 -0.105 0.000 1.187 44 Y CA -1.381 56.710 58.100 -0.014 0.000 1.128 44 Y CB 0.183 38.670 38.460 0.046 0.000 1.360 44 Y HN 0.337 nan 8.280 nan 0.000 0.467 45 F N 1.740 121.776 119.950 0.143 0.000 2.379 45 F HA 0.551 5.083 4.527 0.009 0.000 0.332 45 F C 0.283 176.227 175.800 0.239 0.000 1.096 45 F CA -0.121 57.942 58.000 0.106 0.000 1.105 45 F CB 1.607 40.678 39.000 0.119 0.000 1.189 45 F HN 0.626 nan 8.300 nan 0.000 0.515 46 E N 2.593 122.989 120.200 0.327 0.000 2.256 46 E HA 0.257 4.602 4.350 -0.008 0.000 0.268 46 E C -1.507 175.300 176.600 0.346 0.000 0.877 46 E CA -0.942 55.656 56.400 0.330 0.000 0.757 46 E CB 1.327 31.154 29.700 0.210 0.000 1.183 46 E HN 0.442 nan 8.360 nan 0.000 0.418 47 F N 4.918 125.017 119.950 0.249 0.000 2.484 47 F HA 0.151 4.669 4.527 -0.015 0.000 0.360 47 F C -0.114 175.828 175.800 0.236 0.000 1.101 47 F CA -0.026 58.127 58.000 0.256 0.000 1.251 47 F CB 0.718 39.859 39.000 0.234 0.000 1.132 47 F HN 0.570 nan 8.300 nan 0.000 0.570 48 L N 4.962 125.805 121.223 -0.633 0.000 2.488 48 L HA 0.655 4.990 4.340 -0.008 0.000 0.186 48 L C 0.115 176.551 176.870 -0.723 0.000 1.124 48 L CA 1.081 55.654 54.840 -0.445 0.000 0.838 48 L CB -0.274 41.757 42.059 -0.046 0.000 1.107 48 L HN 0.770 nan 8.230 nan 0.000 0.494 49 A N -1.698 120.699 122.820 -0.706 0.000 2.608 49 A HA 0.720 5.035 4.320 -0.008 0.000 0.292 49 A C -1.118 176.527 177.584 0.102 0.000 1.066 49 A CA 0.139 52.043 52.037 -0.222 0.000 0.676 49 A CB 0.985 20.070 19.000 0.140 0.000 1.277 49 A HN 0.252 nan 8.150 nan 0.000 0.413 50 S N -0.788 115.078 115.700 0.276 0.000 2.651 50 S HA 0.803 5.268 4.470 -0.008 0.000 0.279 50 S C -1.393 173.309 174.600 0.170 0.000 1.148 50 S CA -0.527 57.718 58.200 0.074 0.000 0.837 50 S CB 1.460 64.474 63.200 -0.309 0.000 1.138 50 S HN 1.841 nan 8.310 nan 0.000 0.478 51 W N 1.451 122.718 121.300 -0.055 0.000 2.715 51 W HA 0.722 5.371 4.660 -0.019 0.000 0.331 51 W C -1.337 175.164 176.519 -0.030 0.000 1.031 51 W CA -0.156 57.194 57.345 0.008 0.000 1.237 51 W CB 1.920 31.423 29.460 0.071 0.000 1.378 51 W HN 0.746 nan 8.180 nan 0.000 0.454 52 S N 2.481 117.571 115.700 -1.017 0.000 2.501 52 S HA 0.181 4.646 4.470 -0.008 0.000 0.301 52 S C 1.014 174.695 174.600 -1.531 0.000 1.096 52 S CA -0.180 57.446 58.200 -0.956 0.000 1.063 52 S CB 1.929 64.842 63.200 -0.478 0.000 1.042 52 S HN 0.567 nan 8.310 nan 0.000 0.494 53 S N 1.879 116.883 115.700 -1.160 0.000 2.419 53 S HA -0.139 4.326 4.470 -0.008 0.000 0.233 53 S C 1.863 176.238 174.600 -0.374 0.000 1.016 53 S CA 1.380 59.142 58.200 -0.730 0.000 0.974 53 S CB -0.461 62.626 63.200 -0.189 0.000 0.786 53 S HN 0.737 nan 8.310 nan 0.000 0.492 54 S N 1.956 117.455 115.700 -0.335 0.000 2.387 54 S HA 0.172 4.637 4.470 -0.008 0.000 0.221 54 S C 1.772 176.261 174.600 -0.185 0.000 1.041 54 S CA 0.278 58.361 58.200 -0.194 0.000 0.959 54 S CB -0.366 62.748 63.200 -0.142 0.000 0.843 54 S HN 0.544 nan 8.310 nan 0.000 0.488 55 K N 1.016 121.273 120.400 -0.237 0.000 2.242 55 K HA 0.439 4.754 4.320 -0.008 0.000 0.200 55 K C 1.305 177.795 176.600 -0.182 0.000 1.050 55 K CA 0.462 56.644 56.287 -0.175 0.000 0.981 55 K CB -0.016 32.395 32.500 -0.149 0.000 0.795 55 K HN 0.572 nan 8.250 nan 0.000 0.477 56 G N 0.633 109.234 108.800 -0.332 0.000 2.475 56 G HA2 -0.237 3.719 3.960 -0.008 0.000 0.223 56 G HA3 -0.237 3.719 3.960 -0.008 0.000 0.223 56 G C -0.686 174.120 174.900 -0.156 0.000 1.201 56 G CA -0.526 44.433 45.100 -0.236 0.000 0.962 56 G HN -0.041 nan 8.290 nan 0.000 0.586 57 V N 1.202 121.158 119.914 0.070 0.000 2.686 57 V HA 0.591 4.706 4.120 -0.008 0.000 0.295 57 V C 0.719 176.816 176.094 0.006 0.000 1.055 57 V CA 0.092 62.461 62.300 0.115 0.000 1.050 57 V CB 1.121 33.029 31.823 0.141 0.000 0.984 57 V HN 0.651 nan 8.190 nan 0.000 0.482 58 L N 4.924 126.207 121.223 0.100 0.000 2.409 58 L HA 0.511 4.846 4.340 -0.008 0.000 0.272 58 L C -0.887 176.191 176.870 0.347 0.000 0.980 58 L CA -0.439 54.485 54.840 0.139 0.000 0.826 58 L CB 1.873 44.029 42.059 0.162 0.000 1.268 58 L HN 0.540 nan 8.230 nan 0.000 0.407 59 Y N 1.092 121.494 120.300 0.169 0.000 2.299 59 Y HA 0.388 4.932 4.550 -0.011 0.000 0.326 59 Y C 1.136 177.187 175.900 0.252 0.000 1.164 59 Y CA -0.991 57.189 58.100 0.134 0.000 1.234 59 Y CB 1.843 40.356 38.460 0.088 0.000 1.219 59 Y HN 0.637 nan 8.280 nan 0.000 0.497 60 G N 1.278 110.257 108.800 0.298 0.000 2.537 60 G HA2 0.036 3.991 3.960 -0.008 0.000 0.273 60 G HA3 0.036 3.991 3.960 -0.008 0.000 0.273 60 G C 0.615 175.676 174.900 0.267 0.000 1.189 60 G CA -0.346 45.001 45.100 0.412 0.000 0.881 60 G HN 0.771 nan 8.290 nan 0.000 0.535 61 E N 0.430 120.786 120.200 0.259 0.000 2.136 61 E HA -0.272 4.073 4.350 -0.008 0.000 0.202 61 E C 2.589 179.262 176.600 0.122 0.000 1.019 61 E CA 2.567 59.071 56.400 0.174 0.000 0.819 61 E CB -0.434 29.358 29.700 0.153 0.000 0.739 61 E HN 0.457 nan 8.360 nan 0.000 0.458 62 S N -0.121 115.642 115.700 0.105 0.000 2.348 62 S HA -0.185 4.280 4.470 -0.008 0.000 0.221 62 S C 2.264 176.860 174.600 -0.008 0.000 1.033 62 S CA 1.838 60.071 58.200 0.056 0.000 1.010 62 S CB -1.314 61.923 63.200 0.062 0.000 0.891 62 S HN 0.327 nan 8.310 nan 0.000 0.442 63 V N 0.104 119.969 119.914 -0.082 0.000 2.720 63 V HA -0.023 4.092 4.120 -0.008 0.000 0.256 63 V C 0.965 176.892 176.094 -0.279 0.000 1.082 63 V CA 1.088 63.220 62.300 -0.280 0.000 1.101 63 V CB -1.231 30.258 31.823 -0.557 0.000 0.693 63 V HN 0.271 nan 8.190 nan 0.000 0.479 64 D N 0.619 121.014 120.400 -0.009 0.000 2.346 64 D HA 0.049 4.684 4.640 -0.008 0.000 0.236 64 D C 1.347 177.701 176.300 0.089 0.000 1.259 64 D CA 1.226 55.337 54.000 0.185 0.000 0.898 64 D CB 0.800 41.717 40.800 0.194 0.000 1.178 64 D HN 0.445 nan 8.370 nan 0.000 0.457 65 K N 0.223 120.694 120.400 0.119 0.000 6.796 65 K HA -0.379 3.936 4.320 -0.008 0.000 0.469 65 K C 1.381 178.009 176.600 0.047 0.000 0.368 65 K CA 2.247 58.577 56.287 0.071 0.000 1.945 65 K CB -1.141 31.388 32.500 0.048 0.000 0.693 65 K HN 0.521 nan 8.250 nan 0.000 0.773 66 K N 1.074 121.482 120.400 0.013 0.000 2.167 66 K HA 0.071 4.386 4.320 -0.008 0.000 0.203 66 K C 0.595 177.197 176.600 0.004 0.000 1.052 66 K CA 0.959 57.242 56.287 -0.006 0.000 0.956 66 K CB -0.125 32.352 32.500 -0.039 0.000 0.735 66 K HN 0.377 nan 8.250 nan 0.000 0.451 67 R N 1.798 122.302 120.500 0.006 0.000 3.502 67 R HA -0.131 4.204 4.340 -0.008 0.000 0.266 67 R C -0.412 175.913 176.300 0.042 0.000 1.077 67 R CA 0.831 57.007 56.100 0.127 0.000 0.718 67 R CB -2.111 28.345 30.300 0.261 0.000 1.120 67 R HN 0.664 nan 8.270 nan 0.000 0.457 68 N N 0.678 119.327 118.700 -0.085 0.000 2.378 68 N HA 0.049 4.784 4.740 -0.008 0.000 0.243 68 N C -0.299 175.149 175.510 -0.103 0.000 1.137 68 N CA 0.037 53.047 53.050 -0.067 0.000 0.862 68 N CB 0.529 38.972 38.487 -0.073 0.000 1.116 68 N HN 0.140 nan 8.380 nan 0.000 0.499 69 I N 1.438 121.941 120.570 -0.111 0.000 2.433 69 I HA 0.479 4.644 4.170 -0.008 0.000 0.292 69 I C -0.139 176.030 176.117 0.087 0.000 1.001 69 I CA -0.980 60.263 61.300 -0.094 0.000 1.119 69 I CB 1.770 39.626 38.000 -0.239 0.000 1.289 69 I HN -0.020 nan 8.210 nan 0.000 0.438 70 I N 6.415 126.991 120.570 0.009 0.000 2.499 70 I HA 0.357 4.522 4.170 -0.008 0.000 0.288 70 I C -1.045 175.069 176.117 -0.005 0.000 1.048 70 I CA -0.819 60.501 61.300 0.035 0.000 1.062 70 I CB 2.376 40.377 38.000 0.001 0.000 1.238 70 I HN 0.174 nan 8.210 nan 0.000 0.426 71 L N 6.374 127.630 121.223 0.055 0.000 2.307 71 L HA 0.497 4.832 4.340 -0.008 0.000 0.284 71 L C -0.210 176.690 176.870 0.050 0.000 1.023 71 L CA -0.258 54.621 54.840 0.066 0.000 0.810 71 L CB 1.395 43.569 42.059 0.191 0.000 1.231 71 L HN 0.534 nan 8.230 nan 0.000 0.423 72 E N 1.140 121.379 120.200 0.064 0.000 2.256 72 E HA 0.513 4.858 4.350 -0.008 0.000 0.267 72 E C -0.129 176.488 176.600 0.027 0.000 0.892 72 E CA -0.683 55.724 56.400 0.011 0.000 0.775 72 E CB 1.551 31.223 29.700 -0.047 0.000 1.207 72 E HN 0.485 nan 8.360 nan 0.000 0.420 73 S N 0.493 116.150 115.700 -0.072 0.000 3.473 73 S HA -0.210 4.255 4.470 -0.008 0.000 0.339 73 S C 1.022 175.511 174.600 -0.185 0.000 1.148 73 S CA 0.846 58.991 58.200 -0.092 0.000 0.969 73 S CB -1.343 61.876 63.200 0.031 0.000 0.936 73 S HN 0.584 nan 8.310 nan 0.000 0.530 74 S N 1.210 116.676 115.700 -0.390 0.000 2.528 74 S HA -0.134 4.331 4.470 -0.008 0.000 0.244 74 S C 1.472 175.540 174.600 -0.887 0.000 0.982 74 S CA 1.197 59.037 58.200 -0.601 0.000 0.953 74 S CB -0.221 62.406 63.200 -0.955 0.000 0.754 74 S HN 0.927 nan 8.310 nan 0.000 0.529 75 D N 0.291 120.233 120.400 -0.763 0.000 2.431 75 D HA 0.101 4.736 4.640 -0.008 0.000 0.213 75 D C 0.670 176.865 176.300 -0.176 0.000 1.130 75 D CA -0.043 53.650 54.000 -0.512 0.000 0.834 75 D CB -0.158 40.399 40.800 -0.405 0.000 0.985 75 D HN 0.362 nan 8.370 nan 0.000 0.504 76 S N -0.790 114.830 115.700 -0.133 0.000 2.798 76 S HA 0.481 4.946 4.470 -0.008 0.000 0.312 76 S C 1.089 175.680 174.600 -0.014 0.000 1.122 76 S CA -0.788 57.386 58.200 -0.043 0.000 0.949 76 S CB 2.187 65.379 63.200 -0.014 0.000 1.235 76 S HN -0.221 nan 8.310 nan 0.000 0.552 77 R N 0.394 120.901 120.500 0.011 0.000 2.120 77 R HA 0.103 4.438 4.340 -0.008 0.000 0.234 77 R C 0.860 177.172 176.300 0.020 0.000 1.123 77 R CA 1.036 57.146 56.100 0.017 0.000 0.975 77 R CB -0.894 29.419 30.300 0.022 0.000 0.866 77 R HN 0.667 nan 8.270 nan 0.000 0.446 78 R N 1.359 121.891 120.500 0.054 0.000 2.575 78 R HA 0.268 4.603 4.340 -0.008 0.000 0.281 78 R C -2.512 173.849 176.300 0.103 0.000 1.272 78 R CA -1.878 54.250 56.100 0.047 0.000 1.417 78 R CB 0.904 31.279 30.300 0.125 0.000 1.121 78 R HN -0.085 nan 8.270 nan 0.000 0.583 79 P HA 0.087 nan 4.420 nan 0.000 0.275 79 P C -1.057 176.391 177.300 0.246 0.000 1.227 79 P CA 0.171 63.379 63.100 0.179 0.000 0.781 79 P CB 0.549 32.333 31.700 0.140 0.000 0.906 80 F N 2.270 122.335 119.950 0.191 0.000 2.522 80 F HA 0.582 5.107 4.527 -0.003 0.000 0.324 80 F C 0.024 175.745 175.800 -0.131 0.000 1.077 80 F CA -0.721 57.322 58.000 0.073 0.000 0.944 80 F CB 1.475 40.461 39.000 -0.024 0.000 1.175 80 F HN 0.092 nan 8.300 nan 0.000 0.468 81 L N 1.537 122.552 121.223 -0.347 0.000 2.381 81 L HA 0.811 5.146 4.340 -0.008 0.000 0.268 81 L C -1.060 175.586 176.870 -0.373 0.000 0.997 81 L CA -0.037 54.360 54.840 -0.739 0.000 0.818 81 L CB 2.144 43.112 42.059 -1.818 0.000 1.310 81 L HN 0.475 nan 8.230 nan 0.000 0.416 82 S N 4.924 120.452 115.700 -0.287 0.000 2.575 82 S HA 0.673 5.138 4.470 -0.008 0.000 0.278 82 S C -0.875 173.607 174.600 -0.197 0.000 1.139 82 S CA -0.385 57.701 58.200 -0.190 0.000 0.954 82 S CB 1.347 64.483 63.200 -0.106 0.000 1.054 82 S HN 0.528 nan 8.310 nan 0.000 0.483 83 I N 3.156 123.607 120.570 -0.199 0.000 2.354 83 I HA 0.339 4.504 4.170 -0.008 0.000 0.286 83 I C -0.648 175.394 176.117 -0.124 0.000 1.007 83 I CA -0.596 60.595 61.300 -0.181 0.000 1.167 83 I CB 1.209 39.065 38.000 -0.240 0.000 1.320 83 I HN 0.385 nan 8.210 nan 0.000 0.458 84 M N 5.187 124.729 119.600 -0.096 0.000 2.242 84 M HA 0.217 4.692 4.480 -0.008 0.000 0.344 84 M C 0.668 176.931 176.300 -0.062 0.000 1.140 84 M CA -0.072 55.185 55.300 -0.071 0.000 1.160 84 M CB -0.126 32.441 32.600 -0.055 0.000 1.491 84 M HN 0.409 nan 8.290 nan 0.000 0.459 85 N N 0.597 119.265 118.700 -0.053 0.000 2.666 85 N HA -0.165 4.569 4.740 -0.008 0.000 0.274 85 N C -0.774 174.718 175.510 -0.031 0.000 1.043 85 N CA 0.179 53.206 53.050 -0.039 0.000 0.782 85 N CB -0.792 37.671 38.487 -0.039 0.000 0.912 85 N HN 0.552 nan 8.380 nan 0.000 0.556 86 V N 0.524 120.422 119.914 -0.027 0.000 2.881 86 V HA 0.230 4.345 4.120 -0.008 0.000 0.303 86 V C 0.464 176.548 176.094 -0.017 0.000 1.070 86 V CA 0.300 62.578 62.300 -0.037 0.000 1.074 86 V CB 1.323 33.110 31.823 -0.060 0.000 1.012 86 V HN 0.214 nan 8.190 nan 0.000 0.482 87 K N 4.452 124.839 120.400 -0.021 0.000 2.395 87 K HA 0.493 4.808 4.320 -0.008 0.000 0.245 87 K C -2.137 174.455 176.600 -0.014 0.000 1.017 87 K CA -2.070 54.210 56.287 -0.011 0.000 0.852 87 K CB 1.249 33.745 32.500 -0.007 0.000 1.311 87 K HN 0.193 nan 8.250 nan 0.000 0.452 88 P HA -0.137 nan 4.420 nan 0.000 0.216 88 P C 0.211 177.507 177.300 -0.006 0.000 1.150 88 P CA 1.389 64.481 63.100 -0.014 0.000 0.837 88 P CB 0.363 32.056 31.700 -0.012 0.000 0.786 89 E N -0.825 119.375 120.200 0.001 0.000 2.472 89 E HA -0.125 4.220 4.350 -0.008 0.000 0.200 89 E C 0.982 177.595 176.600 0.022 0.000 1.046 89 E CA 0.825 57.230 56.400 0.008 0.000 0.871 89 E CB -0.829 28.877 29.700 0.010 0.000 0.806 89 E HN 0.345 nan 8.360 nan 0.000 0.533 90 D N -0.293 120.122 120.400 0.025 0.000 2.339 90 D HA 0.042 4.677 4.640 -0.008 0.000 0.217 90 D C -0.248 176.119 176.300 0.112 0.000 1.050 90 D CA 0.202 54.243 54.000 0.068 0.000 0.856 90 D CB 0.157 40.965 40.800 0.014 0.000 0.922 90 D HN -0.081 nan 8.370 nan 0.000 0.518 91 S N 1.639 117.366 115.700 0.045 0.000 2.481 91 S HA 0.246 4.711 4.470 -0.008 0.000 0.282 91 S C -0.011 174.607 174.600 0.031 0.000 1.243 91 S CA 0.027 58.242 58.200 0.025 0.000 1.078 91 S CB 1.021 64.207 63.200 -0.023 0.000 0.916 91 S HN 0.111 nan 8.310 nan 0.000 0.495 92 D N 0.041 120.482 120.400 0.067 0.000 2.879 92 D HA 0.284 4.919 4.640 -0.008 0.000 0.346 92 D C -1.515 174.720 176.300 -0.109 0.000 1.390 92 D CA -0.569 53.398 54.000 -0.055 0.000 0.838 92 D CB 0.548 41.255 40.800 -0.157 0.000 1.416 92 D HN 0.311 nan 8.370 nan 0.000 0.493 93 F N 1.229 121.097 119.950 -0.136 0.000 2.411 93 F HA 0.420 4.943 4.527 -0.007 0.000 0.350 93 F C -0.172 175.482 175.800 -0.244 0.000 1.114 93 F CA -0.024 57.915 58.000 -0.102 0.000 1.135 93 F CB 0.593 39.600 39.000 0.012 0.000 1.120 93 F HN 0.071 nan 8.300 nan 0.000 0.495 94 Y N 3.955 124.267 120.300 0.018 0.000 2.364 94 Y HA 0.556 5.100 4.550 -0.010 0.000 0.340 94 Y C -0.821 175.074 175.900 -0.009 0.000 0.975 94 Y CA -0.873 57.294 58.100 0.111 0.000 1.089 94 Y CB 1.249 39.753 38.460 0.073 0.000 1.192 94 Y HN 0.324 nan 8.280 nan 0.000 0.454 95 F N 1.919 122.157 119.950 0.479 0.000 2.563 95 F HA 0.608 5.130 4.527 -0.009 0.000 0.316 95 F C 0.033 176.007 175.800 0.291 0.000 1.076 95 F CA -1.367 56.876 58.000 0.405 0.000 0.921 95 F CB 1.179 40.448 39.000 0.449 0.000 1.209 95 F HN 0.550 nan 8.300 nan 0.000 0.462 96 c N 1.036 119.758 118.600 0.203 0.000 2.349 96 c HA 1.012 5.577 4.570 -0.008 0.000 0.361 96 c C -0.215 173.702 174.090 -0.288 0.000 1.189 96 c CA -0.532 55.556 56.329 -0.401 0.000 2.155 96 c CB 0.618 42.566 42.510 -0.936 0.000 2.336 96 c HN 1.163 nan 8.230 nan 0.000 0.540 97 A N 1.322 123.905 122.820 -0.394 0.000 2.594 97 A HA 0.793 5.108 4.320 -0.008 0.000 0.295 97 A C -0.523 176.904 177.584 -0.260 0.000 1.071 97 A CA -0.192 51.575 52.037 -0.449 0.000 0.685 97 A CB 1.320 19.818 19.000 -0.837 0.000 1.285 97 A HN 1.018 nan 8.150 nan 0.000 0.405 98 T N 0.704 115.104 114.554 -0.255 0.000 2.912 98 T HA 0.670 5.015 4.350 -0.008 0.000 0.288 98 T C -0.802 173.794 174.700 -0.174 0.000 1.030 98 T CA -0.101 61.924 62.100 -0.125 0.000 1.020 98 T CB 1.379 70.200 68.868 -0.079 0.000 1.056 98 T HN 1.685 nan 8.240 nan 0.000 0.480 99 V N 0.736 120.586 119.914 -0.107 0.000 2.488 99 V HA 0.935 5.050 4.120 -0.008 0.000 0.293 99 V C 0.169 176.233 176.094 -0.051 0.000 1.027 99 V CA -0.608 61.612 62.300 -0.133 0.000 0.862 99 V CB 0.946 32.625 31.823 -0.239 0.000 1.008 99 V HN 0.928 nan 8.190 nan 0.000 0.428 100 G N 2.913 111.686 108.800 -0.044 0.000 2.890 100 G HA2 0.597 4.552 3.960 -0.008 0.000 0.189 100 G HA3 0.597 4.552 3.960 -0.008 0.000 0.189 100 G C -0.326 174.560 174.900 -0.023 0.000 1.342 100 G CA -0.633 44.455 45.100 -0.021 0.000 1.026 100 G HN 0.835 nan 8.290 nan 0.000 0.579 101 S N 1.881 117.572 115.700 -0.016 0.000 2.475 101 S HA 0.447 4.912 4.470 -0.008 0.000 0.249 101 S C -1.840 172.750 174.600 -0.016 0.000 1.298 101 S CA -0.697 57.493 58.200 -0.016 0.000 1.125 101 S CB 1.307 64.501 63.200 -0.010 0.000 1.054 101 S HN 0.601 nan 8.310 nan 0.000 0.484 102 P HA 0.271 nan 4.420 nan 0.000 0.323 102 P C -0.463 176.817 177.300 -0.034 0.000 1.588 102 P CA -0.305 62.777 63.100 -0.030 0.000 1.400 102 P CB 0.342 32.025 31.700 -0.029 0.000 1.638 103 K N 1.572 121.956 120.400 -0.027 0.000 2.368 103 K HA 0.262 4.577 4.320 -0.008 0.000 0.282 103 K C -0.260 176.322 176.600 -0.030 0.000 1.035 103 K CA -0.035 56.238 56.287 -0.022 0.000 0.973 103 K CB 0.402 32.894 32.500 -0.014 0.000 0.957 103 K HN 0.071 nan 8.250 nan 0.000 0.474 104 M N 3.980 123.570 119.600 -0.017 0.000 2.300 104 M HA 0.285 4.760 4.480 -0.008 0.000 0.348 104 M C -0.981 175.346 176.300 0.045 0.000 1.151 104 M CA -1.070 54.215 55.300 -0.026 0.000 1.046 104 M CB 2.008 34.614 32.600 0.009 0.000 1.647 104 M HN 0.269 nan 8.290 nan 0.000 0.451 105 V N 3.389 123.291 119.914 -0.020 0.000 2.540 105 V HA 0.523 4.638 4.120 -0.008 0.000 0.302 105 V C -0.962 175.121 176.094 -0.018 0.000 1.035 105 V CA -0.632 61.698 62.300 0.049 0.000 0.873 105 V CB 1.792 33.615 31.823 0.001 0.000 0.992 105 V HN 0.579 nan 8.190 nan 0.000 0.428 106 F N 1.783 121.699 119.950 -0.055 0.000 2.458 106 F HA 0.765 5.266 4.527 -0.043 0.000 0.330 106 F C 1.069 176.910 175.800 0.069 0.000 1.082 106 F CA -0.385 57.607 58.000 -0.013 0.000 0.995 106 F CB 1.600 40.550 39.000 -0.084 0.000 1.170 106 F HN 0.611 nan 8.300 nan 0.000 0.478 107 G N -0.273 108.694 108.800 0.278 0.000 2.653 107 G HA2 0.318 4.273 3.960 -0.008 0.000 0.265 107 G HA3 0.318 4.273 3.960 -0.008 0.000 0.265 107 G C 0.854 175.955 174.900 0.334 0.000 1.237 107 G CA 0.111 45.348 45.100 0.228 0.000 0.946 107 G HN 0.748 nan 8.290 nan 0.000 0.522 108 T N -2.919 111.765 114.554 0.217 0.000 3.035 108 T HA 0.374 4.719 4.350 -0.008 0.000 0.268 108 T C 1.291 176.112 174.700 0.203 0.000 1.109 108 T CA 1.061 63.282 62.100 0.203 0.000 1.119 108 T CB -0.564 68.376 68.868 0.120 0.000 0.900 108 T HN 2.332 nan 8.240 nan 0.000 0.503 109 G N -0.249 108.613 108.800 0.103 0.000 2.692 109 G HA2 0.081 4.036 3.960 -0.008 0.000 0.686 109 G HA3 0.081 4.036 3.960 -0.008 0.000 0.686 109 G C -0.613 174.232 174.900 -0.091 0.000 1.243 109 G CA -0.533 44.367 45.100 -0.334 0.000 0.782 109 G HN 0.556 nan 8.290 nan 0.000 0.625 110 T N 1.728 116.225 114.554 -0.095 0.000 2.879 110 T HA 0.514 4.859 4.350 -0.008 0.000 0.290 110 T C 0.093 174.747 174.700 -0.077 0.000 0.993 110 T CA -0.620 61.473 62.100 -0.012 0.000 0.975 110 T CB 1.625 70.495 68.868 0.003 0.000 0.981 110 T HN 0.677 nan 8.240 nan 0.000 0.439 111 K N 3.688 123.967 120.400 -0.200 0.000 2.267 111 K HA 0.465 4.780 4.320 -0.008 0.000 0.282 111 K C -0.874 175.538 176.600 -0.314 0.000 1.078 111 K CA -0.698 55.232 56.287 -0.595 0.000 0.903 111 K CB 0.445 32.523 32.500 -0.703 0.000 1.111 111 K HN 0.378 nan 8.250 nan 0.000 0.475 112 L N 3.762 124.844 121.223 -0.236 0.000 2.307 112 L HA 0.443 4.778 4.340 -0.008 0.000 0.284 112 L C -1.140 175.648 176.870 -0.136 0.000 1.023 112 L CA 0.280 55.026 54.840 -0.157 0.000 0.810 112 L CB 1.974 43.931 42.059 -0.170 0.000 1.231 112 L HN 0.527 nan 8.230 nan 0.000 0.423 113 T N 4.497 118.977 114.554 -0.123 0.000 2.881 113 T HA 0.556 4.901 4.350 -0.008 0.000 0.291 113 T C -0.891 173.759 174.700 -0.084 0.000 0.990 113 T CA -0.408 61.633 62.100 -0.097 0.000 0.976 113 T CB 1.518 70.329 68.868 -0.095 0.000 0.970 113 T HN 0.345 nan 8.240 nan 0.000 0.438 114 V N 4.517 124.390 119.914 -0.068 0.000 2.398 114 V HA 0.763 4.878 4.120 -0.008 0.000 0.286 114 V C 0.146 176.209 176.094 -0.052 0.000 1.026 114 V CA -0.592 61.671 62.300 -0.063 0.000 0.868 114 V CB 1.396 33.189 31.823 -0.051 0.000 0.982 114 V HN 0.820 nan 8.190 nan 0.000 0.443 115 V N 1.112 120.990 119.914 -0.059 0.000 3.141 115 V HA 0.689 4.804 4.120 -0.008 0.000 0.312 115 V C 0.121 176.184 176.094 -0.051 0.000 1.157 115 V CA -0.618 61.652 62.300 -0.050 0.000 1.041 115 V CB 2.247 34.037 31.823 -0.054 0.000 1.071 115 V HN 0.543 nan 8.190 nan 0.000 0.441 116 D N 0.161 120.539 120.400 -0.038 0.000 2.216 116 D HA 0.232 4.867 4.640 -0.008 0.000 0.208 116 D C 0.568 176.843 176.300 -0.043 0.000 0.960 116 D CA 1.283 55.265 54.000 -0.031 0.000 0.861 116 D CB 0.616 41.406 40.800 -0.017 0.000 0.985 116 D HN 0.485 nan 8.370 nan 0.000 0.493 117 V N 0.502 120.390 119.914 -0.044 0.000 3.160 117 V HA 0.523 4.638 4.120 -0.008 0.000 0.310 117 V C -0.933 175.130 176.094 -0.051 0.000 1.181 117 V CA -0.952 61.321 62.300 -0.046 0.000 1.047 117 V CB 3.354 35.159 31.823 -0.031 0.000 1.068 117 V HN -0.027 nan 8.190 nan 0.000 0.441 118 L N 1.828 123.021 121.223 -0.050 0.000 2.639 118 L HA 0.621 4.956 4.340 -0.008 0.000 0.264 118 L C -2.289 174.558 176.870 -0.038 0.000 0.948 118 L CA -0.708 54.104 54.840 -0.047 0.000 0.912 118 L CB 1.362 43.385 42.059 -0.059 0.000 1.294 118 L HN 0.796 nan 8.230 nan 0.000 0.412 119 P HA 0.210 nan 4.420 nan 0.000 0.261 119 P C 0.333 177.619 177.300 -0.024 0.000 1.173 119 P CA 0.767 63.852 63.100 -0.024 0.000 0.760 119 P CB 0.489 32.177 31.700 -0.019 0.000 0.783 120 T N 0.136 114.677 114.554 -0.021 0.000 3.065 120 T HA 0.296 4.641 4.350 -0.008 0.000 0.234 120 T C 0.958 175.649 174.700 -0.016 0.000 1.017 120 T CA 1.776 63.864 62.100 -0.020 0.000 1.292 120 T CB 0.069 68.926 68.868 -0.019 0.000 1.005 120 T HN 0.871 nan 8.240 nan 0.000 0.423 121 T N -0.676 113.870 114.554 -0.013 0.000 2.686 121 T HA 0.615 4.960 4.350 -0.008 0.000 0.289 121 T C -0.843 173.852 174.700 -0.009 0.000 1.783 121 T CA -0.539 61.554 62.100 -0.011 0.000 0.966 121 T CB 0.548 69.410 68.868 -0.010 0.000 2.034 121 T HN 0.393 nan 8.240 nan 0.000 0.436 122 A N 0.954 123.769 122.820 -0.008 0.000 2.280 122 A HA 0.765 5.080 4.320 -0.008 0.000 0.268 122 A C -1.724 175.856 177.584 -0.006 0.000 1.111 122 A CA -0.889 51.145 52.037 -0.007 0.000 0.814 122 A CB -1.822 17.174 19.000 -0.006 0.000 1.093 122 A HN 0.833 nan 8.150 nan 0.000 0.498 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 123 P CB 0.000 31.697 31.700 -0.005 0.000 0.726