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 1x25_1_B DATA FIRST_RESID -2 DATA SEQUENCE GSHMETVFTE KAPKPVGPYS QAIKVGNTLY VSGQIPIDPR TNEIVKGDIK DATA SEQUENCE VQTRQVLDNI KEIVKAAGFS LSDVAMAFVF LKDMNMFNDF NSVYAEYFKD DATA SEQUENCE KPPARVTVEV SRLPKDALIE IAVICSKG 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 -2 G C 0.000 174.928 174.900 0.046 0.000 0.946 -2 G CA 0.000 45.132 45.100 0.053 0.000 0.502 -1 S N -0.376 115.347 115.700 0.039 0.000 2.400 -1 S HA -0.063 4.408 4.470 0.001 0.000 0.232 -1 S C 1.439 175.924 174.600 -0.192 0.000 1.025 -1 S CA 1.314 59.467 58.200 -0.079 0.000 0.993 -1 S CB -0.329 62.798 63.200 -0.121 0.000 0.808 -1 S HN 0.517 nan 8.310 nan 0.000 0.478 0 H N -0.629 118.468 119.070 0.044 0.000 2.529 0 H HA 0.303 4.860 4.556 0.001 0.000 0.277 0 H C 0.390 175.759 175.328 0.069 0.000 1.004 0 H CA -0.118 55.963 56.048 0.055 0.000 1.167 0 H CB -0.046 29.751 29.762 0.059 0.000 1.445 0 H HN 0.367 nan 8.280 nan 0.000 0.554 1 M N 2.072 121.748 119.600 0.128 0.000 2.188 1 M HA 0.094 4.574 4.480 0.001 0.000 0.354 1 M C -0.712 175.641 176.300 0.088 0.000 1.342 1 M CA 0.403 55.771 55.300 0.113 0.000 1.117 1 M CB 0.519 33.167 32.600 0.080 0.000 1.670 1 M HN 0.076 nan 8.290 nan 0.000 0.466 2 E N 3.027 123.289 120.200 0.104 0.000 2.210 2 E HA 0.328 4.679 4.350 0.001 0.000 0.266 2 E C -0.685 175.968 176.600 0.090 0.000 0.883 2 E CA -0.837 55.616 56.400 0.089 0.000 0.761 2 E CB 1.787 31.549 29.700 0.103 0.000 1.156 2 E HN 0.706 nan 8.360 nan 0.000 0.412 3 T N -1.055 113.544 114.554 0.075 0.000 2.913 3 T HA 0.369 4.719 4.350 0.001 0.000 0.297 3 T C 0.174 174.937 174.700 0.105 0.000 1.029 3 T CA -0.707 61.441 62.100 0.082 0.000 1.104 3 T CB 0.819 69.722 68.868 0.059 0.000 0.964 3 T HN 0.104 nan 8.240 nan 0.000 0.532 4 V N 3.559 123.544 119.914 0.118 0.000 2.459 4 V HA 0.695 4.816 4.120 0.001 0.000 0.295 4 V C -0.747 175.464 176.094 0.196 0.000 1.029 4 V CA -0.841 61.536 62.300 0.129 0.000 0.874 4 V CB 1.085 32.960 31.823 0.087 0.000 0.985 4 V HN 0.925 nan 8.190 nan 0.000 0.438 5 F N 3.468 123.435 119.950 0.028 0.000 2.574 5 F HA 0.696 5.223 4.527 0.001 0.000 0.313 5 F C -0.454 175.361 175.800 0.025 0.000 1.130 5 F CA -0.107 57.904 58.000 0.019 0.000 0.936 5 F CB 2.176 41.178 39.000 0.003 0.000 1.219 5 F HN 0.501 nan 8.300 nan 0.000 0.445 6 T N 3.855 117.833 114.554 -0.959 0.000 2.893 6 T HA 0.312 4.663 4.350 0.001 0.000 0.293 6 T C 0.337 174.372 174.700 -1.108 0.000 1.027 6 T CA -0.402 61.194 62.100 -0.840 0.000 0.988 6 T CB 1.578 70.245 68.868 -0.336 0.000 1.043 6 T HN 0.804 nan 8.240 nan 0.000 0.461 7 E N 1.809 121.597 120.200 -0.687 0.000 2.478 7 E HA 0.014 4.365 4.350 0.001 0.000 0.198 7 E C 1.252 177.748 176.600 -0.174 0.000 1.046 7 E CA 0.519 56.730 56.400 -0.314 0.000 0.870 7 E CB 0.224 29.885 29.700 -0.066 0.000 0.818 7 E HN 0.550 nan 8.360 nan 0.000 0.527 8 K N 0.370 120.660 120.400 -0.184 0.000 2.487 8 K HA 0.166 4.486 4.320 0.001 0.000 0.192 8 K C 0.248 176.802 176.600 -0.076 0.000 1.027 8 K CA -0.082 56.148 56.287 -0.095 0.000 1.054 8 K CB 0.673 33.129 32.500 -0.074 0.000 0.824 8 K HN -0.024 nan 8.250 nan 0.000 0.510 9 A N 1.595 124.348 122.820 -0.112 0.000 2.479 9 A HA 0.540 4.861 4.320 0.001 0.000 0.296 9 A C -2.817 174.764 177.584 -0.005 0.000 1.121 9 A CA -1.954 50.056 52.037 -0.045 0.000 0.743 9 A CB 0.978 19.954 19.000 -0.040 0.000 1.323 9 A HN -0.171 nan 8.150 nan 0.000 0.415 10 P HA 0.078 nan 4.420 nan 0.000 0.264 10 P C -0.696 176.704 177.300 0.166 0.000 1.193 10 P CA 0.140 63.300 63.100 0.101 0.000 0.763 10 P CB 0.340 32.105 31.700 0.108 0.000 0.810 11 K N 5.690 126.208 120.400 0.197 0.000 2.379 11 K HA 0.200 4.520 4.320 0.001 0.000 0.284 11 K C -2.250 174.436 176.600 0.143 0.000 1.044 11 K CA -1.756 54.703 56.287 0.286 0.000 0.974 11 K CB -0.224 32.422 32.500 0.245 0.000 0.962 11 K HN 0.280 nan 8.250 nan 0.000 0.474 12 P HA -0.113 nan 4.420 nan 0.000 0.264 12 P C -0.924 176.250 177.300 -0.210 0.000 1.183 12 P CA -0.150 62.777 63.100 -0.289 0.000 0.763 12 P CB 0.533 31.834 31.700 -0.665 0.000 0.807 13 V N 1.080 120.934 119.914 -0.100 0.000 2.271 13 V HA 0.860 4.981 4.120 0.001 0.000 0.259 13 V C 0.167 176.268 176.094 0.011 0.000 1.030 13 V CA 0.135 62.419 62.300 -0.027 0.000 0.957 13 V CB 0.230 32.086 31.823 0.055 0.000 1.186 13 V HN 0.805 nan 8.190 nan 0.000 0.471 14 G N 3.146 111.880 108.800 -0.110 0.000 2.359 14 G HA2 0.335 4.296 3.960 0.001 0.000 0.293 14 G HA3 0.335 4.296 3.960 0.001 0.000 0.293 14 G C -3.215 171.630 174.900 -0.092 0.000 1.300 14 G CA -0.083 45.020 45.100 0.004 0.000 0.888 14 G HN 0.310 nan 8.290 nan 0.000 0.541 15 P HA 0.328 nan 4.420 nan 0.000 0.218 15 P C -1.179 176.201 177.300 0.133 0.000 1.793 15 P CA 0.189 63.312 63.100 0.038 0.000 0.941 15 P CB -1.081 30.651 31.700 0.052 0.000 1.919 16 Y N -2.898 117.398 120.300 -0.007 0.000 2.597 16 Y HA 0.699 5.249 4.550 0.001 0.000 0.340 16 Y C -0.742 175.170 175.900 0.020 0.000 1.097 16 Y CA -1.387 56.714 58.100 0.002 0.000 1.037 16 Y CB 0.510 38.971 38.460 0.001 0.000 1.305 16 Y HN -0.237 nan 8.280 nan 0.000 0.463 17 S N 1.348 117.113 115.700 0.109 0.000 2.593 17 S HA 0.216 4.686 4.470 0.001 0.000 0.297 17 S C 0.533 175.257 174.600 0.205 0.000 1.112 17 S CA -0.852 57.392 58.200 0.074 0.000 1.043 17 S CB 1.758 65.004 63.200 0.078 0.000 1.054 17 S HN 0.870 nan 8.310 nan 0.000 0.516 18 Q N 0.692 120.608 119.800 0.193 0.000 2.112 18 Q HA -0.063 4.278 4.340 0.001 0.000 0.206 18 Q C 0.501 176.591 176.000 0.149 0.000 0.987 18 Q CA 1.372 57.295 55.803 0.201 0.000 0.858 18 Q CB -0.015 28.820 28.738 0.161 0.000 0.905 18 Q HN 0.748 nan 8.270 nan 0.000 0.420 19 A N -0.559 122.336 122.820 0.124 0.000 2.610 19 A HA 0.578 4.898 4.320 0.001 0.000 0.291 19 A C -1.611 176.033 177.584 0.100 0.000 1.086 19 A CA -0.736 51.359 52.037 0.096 0.000 0.677 19 A CB 1.473 20.491 19.000 0.031 0.000 1.278 19 A HN 0.073 nan 8.150 nan 0.000 0.414 20 I N 1.401 122.043 120.570 0.120 0.000 2.436 20 I HA 0.425 4.596 4.170 0.001 0.000 0.289 20 I C -0.026 176.179 176.117 0.147 0.000 1.010 20 I CA -0.314 61.068 61.300 0.136 0.000 1.098 20 I CB 1.522 39.608 38.000 0.144 0.000 1.266 20 I HN 0.805 nan 8.210 nan 0.000 0.434 21 K N 5.910 126.383 120.400 0.123 0.000 2.182 21 K HA 0.694 5.014 4.320 0.001 0.000 0.262 21 K C -1.511 175.200 176.600 0.186 0.000 0.957 21 K CA -0.422 55.943 56.287 0.129 0.000 0.842 21 K CB 1.684 34.281 32.500 0.163 0.000 1.099 21 K HN 0.376 nan 8.250 nan 0.000 0.438 22 V N 4.599 124.640 119.914 0.211 0.000 2.385 22 V HA 0.352 4.472 4.120 0.001 0.000 0.277 22 V C 0.726 176.935 176.094 0.193 0.000 1.012 22 V CA -0.045 62.381 62.300 0.210 0.000 0.832 22 V CB 0.197 32.151 31.823 0.219 0.000 1.028 22 V HN 1.200 nan 8.190 nan 0.000 0.436 23 G N 5.061 113.972 108.800 0.185 0.000 2.602 23 G HA2 -0.337 3.624 3.960 0.001 0.000 0.310 23 G HA3 -0.337 3.624 3.960 0.001 0.000 0.310 23 G C 0.703 175.711 174.900 0.181 0.000 1.183 23 G CA 0.833 46.012 45.100 0.131 0.000 0.979 23 G HN 0.601 nan 8.290 nan 0.000 0.545 24 N N 1.799 120.580 118.700 0.135 0.000 2.383 24 N HA 0.204 4.944 4.740 0.001 0.000 0.192 24 N C 0.258 175.972 175.510 0.340 0.000 1.141 24 N CA 1.071 54.207 53.050 0.142 0.000 0.851 24 N CB 0.321 38.829 38.487 0.034 0.000 0.976 24 N HN 0.510 nan 8.380 nan 0.000 0.465 25 T N 0.845 115.565 114.554 0.277 0.000 2.823 25 T HA 0.503 4.854 4.350 0.001 0.000 0.279 25 T C -0.715 173.900 174.700 -0.142 0.000 0.998 25 T CA -0.466 61.666 62.100 0.052 0.000 0.994 25 T CB 2.049 70.876 68.868 -0.067 0.000 0.960 25 T HN -0.103 nan 8.240 nan 0.000 0.448 26 L N 3.573 124.480 121.223 -0.526 0.000 2.409 26 L HA 0.558 4.899 4.340 0.001 0.000 0.272 26 L C -1.863 174.680 176.870 -0.544 0.000 0.980 26 L CA -0.677 53.784 54.840 -0.633 0.000 0.826 26 L CB 1.115 42.416 42.059 -1.263 0.000 1.268 26 L HN 0.610 nan 8.230 nan 0.000 0.407 27 Y N 4.545 124.786 120.300 -0.098 0.000 2.369 27 Y HA 0.587 5.138 4.550 0.001 0.000 0.337 27 Y C -0.068 175.818 175.900 -0.024 0.000 0.961 27 Y CA -0.679 57.403 58.100 -0.031 0.000 1.186 27 Y CB 1.571 40.029 38.460 -0.004 0.000 1.139 27 Y HN 0.279 nan 8.280 nan 0.000 0.494 28 V N 2.897 122.874 119.914 0.104 0.000 2.472 28 V HA 0.325 4.445 4.120 0.001 0.000 0.290 28 V C 0.236 176.396 176.094 0.109 0.000 1.037 28 V CA -0.927 61.425 62.300 0.086 0.000 0.908 28 V CB 1.720 33.575 31.823 0.054 0.000 0.985 28 V HN 0.791 nan 8.190 nan 0.000 0.454 29 S N 2.467 118.230 115.700 0.104 0.000 2.573 29 S HA 0.273 4.744 4.470 0.001 0.000 0.277 29 S C 0.791 175.427 174.600 0.062 0.000 1.346 29 S CA 0.046 58.290 58.200 0.073 0.000 1.034 29 S CB 0.824 64.085 63.200 0.101 0.000 0.879 29 S HN 1.115 nan 8.310 nan 0.000 0.528 30 G N 2.406 111.217 108.800 0.017 0.000 2.346 30 G HA2 0.184 4.144 3.960 0.001 0.000 0.275 30 G HA3 0.184 4.144 3.960 0.001 0.000 0.275 30 G C -0.237 174.680 174.900 0.028 0.000 1.190 30 G CA -0.370 44.761 45.100 0.051 0.000 1.015 30 G HN 0.476 nan 8.290 nan 0.000 0.441 31 Q N 0.936 120.780 119.800 0.073 0.000 2.261 31 Q HA 0.404 4.744 4.340 0.001 0.000 0.252 31 Q C 0.703 176.737 176.000 0.056 0.000 0.915 31 Q CA -0.244 55.597 55.803 0.062 0.000 0.915 31 Q CB 1.999 30.783 28.738 0.076 0.000 1.204 31 Q HN 0.721 nan 8.270 nan 0.000 0.421 32 I N -1.128 119.466 120.570 0.038 0.000 2.982 32 I HA 0.536 4.706 4.170 0.001 0.000 0.312 32 I C -2.129 174.013 176.117 0.042 0.000 1.041 32 I CA -3.091 58.230 61.300 0.036 0.000 1.053 32 I CB 1.615 39.623 38.000 0.013 0.000 1.248 32 I HN 0.221 nan 8.210 nan 0.000 0.471 33 P HA 0.318 nan 4.420 nan 0.000 0.232 33 P C -0.603 176.720 177.300 0.038 0.000 1.738 33 P CA 0.376 63.501 63.100 0.041 0.000 0.948 33 P CB -0.399 31.326 31.700 0.042 0.000 1.943 34 I N 0.639 121.233 120.570 0.041 0.000 2.365 34 I HA 0.160 4.331 4.170 0.001 0.000 0.291 34 I C 0.750 176.892 176.117 0.041 0.000 1.004 34 I CA -0.663 60.663 61.300 0.043 0.000 1.311 34 I CB 0.882 38.914 38.000 0.053 0.000 1.401 34 I HN -0.045 nan 8.210 nan 0.000 0.491 35 D N 9.552 129.975 120.400 0.037 0.000 2.339 35 D HA 0.103 4.743 4.640 0.001 0.000 0.256 35 D C -1.527 174.795 176.300 0.037 0.000 1.214 35 D CA -2.191 51.830 54.000 0.034 0.000 0.877 35 D CB 1.371 42.189 40.800 0.030 0.000 1.111 35 D HN 0.214 nan 8.370 nan 0.000 0.478 36 P HA -0.137 nan 4.420 nan 0.000 0.221 36 P C 1.102 178.424 177.300 0.038 0.000 1.145 36 P CA 0.873 63.996 63.100 0.038 0.000 0.795 36 P CB 0.371 32.083 31.700 0.020 0.000 0.775 37 R N -0.149 120.369 120.500 0.031 0.000 2.075 37 R HA -0.046 4.294 4.340 0.001 0.000 0.232 37 R C 2.336 178.655 176.300 0.032 0.000 1.126 37 R CA 2.144 58.261 56.100 0.029 0.000 0.963 37 R CB -1.121 29.193 30.300 0.023 0.000 0.858 37 R HN 0.344 nan 8.270 nan 0.000 0.435 38 T N -2.848 111.725 114.554 0.032 0.000 3.037 38 T HA 0.047 4.397 4.350 0.001 0.000 0.251 38 T C 0.793 175.515 174.700 0.037 0.000 1.079 38 T CA 0.134 62.253 62.100 0.031 0.000 1.067 38 T CB 0.064 68.949 68.868 0.028 0.000 0.948 38 T HN 0.114 nan 8.240 nan 0.000 0.496 39 N N 1.530 120.257 118.700 0.045 0.000 2.708 39 N HA -0.152 4.589 4.740 0.001 0.000 0.251 39 N C -0.816 174.723 175.510 0.047 0.000 1.123 39 N CA 0.981 54.063 53.050 0.054 0.000 0.739 39 N CB -1.138 37.385 38.487 0.061 0.000 1.113 39 N HN 0.810 nan 8.380 nan 0.000 0.561 40 E N -0.453 119.771 120.200 0.039 0.000 2.336 40 E HA 0.422 4.773 4.350 0.001 0.000 0.267 40 E C -0.057 176.563 176.600 0.032 0.000 0.906 40 E CA -1.131 55.289 56.400 0.034 0.000 0.781 40 E CB 1.739 31.455 29.700 0.028 0.000 1.261 40 E HN 0.184 nan 8.360 nan 0.000 0.436 41 I N 2.074 122.662 120.570 0.029 0.000 2.815 41 I HA -0.080 4.090 4.170 0.001 0.000 0.291 41 I C -0.270 175.863 176.117 0.027 0.000 1.209 41 I CA 0.082 61.399 61.300 0.028 0.000 1.431 41 I CB 0.574 38.588 38.000 0.024 0.000 1.351 41 I HN 0.282 nan 8.210 nan 0.000 0.585 42 V N 4.778 124.710 119.914 0.029 0.000 2.686 42 V HA 0.459 4.579 4.120 0.001 0.000 0.295 42 V C 0.143 176.253 176.094 0.027 0.000 1.057 42 V CA -0.830 61.487 62.300 0.028 0.000 1.012 42 V CB 0.984 32.825 31.823 0.031 0.000 1.006 42 V HN 0.731 nan 8.190 nan 0.000 0.477 43 K N 2.506 122.921 120.400 0.025 0.000 2.138 43 K HA 0.709 5.029 4.320 0.001 0.000 0.251 43 K C 0.397 177.013 176.600 0.027 0.000 1.015 43 K CA 0.533 56.835 56.287 0.024 0.000 0.917 43 K CB 0.918 33.430 32.500 0.021 0.000 1.021 43 K HN 1.573 nan 8.250 nan 0.000 0.485 44 G N 1.104 109.920 108.800 0.027 0.000 2.440 44 G HA2 -0.099 3.862 3.960 0.001 0.000 0.684 44 G HA3 -0.099 3.862 3.960 0.001 0.000 0.684 44 G C -1.225 173.695 174.900 0.034 0.000 1.309 44 G CA -0.542 44.576 45.100 0.029 0.000 0.931 44 G HN 0.728 nan 8.290 nan 0.000 0.612 45 D N -0.591 119.830 120.400 0.036 0.000 2.398 45 D HA 0.393 5.033 4.640 0.001 0.000 0.264 45 D C 1.886 178.217 176.300 0.052 0.000 1.263 45 D CA -0.234 53.791 54.000 0.041 0.000 1.037 45 D CB 0.294 41.117 40.800 0.039 0.000 1.101 45 D HN 0.684 nan 8.370 nan 0.000 0.551 46 I N -0.207 120.401 120.570 0.062 0.000 2.248 46 I HA -0.258 3.912 4.170 0.001 0.000 0.248 46 I C 2.026 178.203 176.117 0.099 0.000 1.107 46 I CA 1.657 63.009 61.300 0.086 0.000 1.373 46 I CB -0.383 37.679 38.000 0.103 0.000 1.055 46 I HN 0.345 nan 8.210 nan 0.000 0.418 47 K N -0.525 119.921 120.400 0.076 0.000 2.057 47 K HA -0.092 4.229 4.320 0.001 0.000 0.206 47 K C 2.039 178.682 176.600 0.071 0.000 1.050 47 K CA 1.658 57.987 56.287 0.071 0.000 0.935 47 K CB -0.372 32.157 32.500 0.047 0.000 0.715 47 K HN 0.252 nan 8.250 nan 0.000 0.439 48 V N 1.996 121.946 119.914 0.059 0.000 2.332 48 V HA -0.271 3.850 4.120 0.001 0.000 0.248 48 V C 2.301 178.431 176.094 0.059 0.000 1.055 48 V CA 1.756 64.088 62.300 0.054 0.000 1.038 48 V CB -0.505 31.344 31.823 0.043 0.000 0.651 48 V HN 0.361 nan 8.190 nan 0.000 0.450 49 Q N -0.683 119.155 119.800 0.064 0.000 2.172 49 Q HA -0.138 4.203 4.340 0.001 0.000 0.200 49 Q C 2.378 178.424 176.000 0.076 0.000 0.964 49 Q CA 1.800 57.641 55.803 0.063 0.000 0.855 49 Q CB -0.240 28.534 28.738 0.061 0.000 0.918 49 Q HN 0.628 nan 8.270 nan 0.000 0.444 50 T N 0.689 115.307 114.554 0.106 0.000 2.777 50 T HA -0.082 4.269 4.350 0.001 0.000 0.266 50 T C 1.719 176.440 174.700 0.035 0.000 1.040 50 T CA 0.853 63.036 62.100 0.138 0.000 1.141 50 T CB -0.059 68.950 68.868 0.235 0.000 0.868 50 T HN 0.230 nan 8.240 nan 0.000 0.444 51 R N 0.700 121.227 120.500 0.045 0.000 2.096 51 R HA -0.107 4.233 4.340 0.001 0.000 0.235 51 R C 2.628 178.937 176.300 0.014 0.000 1.127 51 R CA 1.289 57.415 56.100 0.042 0.000 0.968 51 R CB -0.236 30.139 30.300 0.124 0.000 0.861 51 R HN 0.265 nan 8.270 nan 0.000 0.440 52 Q N 0.721 120.540 119.800 0.031 0.000 2.079 52 Q HA -0.092 4.248 4.340 0.001 0.000 0.200 52 Q C 1.994 178.002 176.000 0.013 0.000 0.974 52 Q CA 1.497 57.318 55.803 0.030 0.000 0.840 52 Q CB -0.166 28.595 28.738 0.038 0.000 0.898 52 Q HN 0.106 nan 8.270 nan 0.000 0.430 53 V N 0.367 120.289 119.914 0.014 0.000 2.287 53 V HA -0.261 3.859 4.120 0.001 0.000 0.248 53 V C 2.281 178.361 176.094 -0.024 0.000 1.053 53 V CA 1.831 64.144 62.300 0.022 0.000 1.027 53 V CB -0.535 31.325 31.823 0.062 0.000 0.646 53 V HN 0.384 nan 8.190 nan 0.000 0.447 54 L N -0.468 120.666 121.223 -0.149 0.000 2.156 54 L HA -0.125 4.216 4.340 0.001 0.000 0.208 54 L C 2.328 179.075 176.870 -0.204 0.000 1.095 54 L CA 1.202 55.834 54.840 -0.347 0.000 0.770 54 L CB -0.691 40.723 42.059 -1.076 0.000 0.914 54 L HN 0.341 nan 8.230 nan 0.000 0.439 55 D N 0.101 120.453 120.400 -0.080 0.000 2.117 55 D HA -0.159 4.481 4.640 0.001 0.000 0.197 55 D C 1.921 178.238 176.300 0.028 0.000 0.987 55 D CA 1.028 55.059 54.000 0.051 0.000 0.829 55 D CB -0.294 40.549 40.800 0.072 0.000 0.961 55 D HN 0.241 nan 8.370 nan 0.000 0.460 56 N N 0.631 119.341 118.700 0.017 0.000 2.104 56 N HA -0.095 4.646 4.740 0.001 0.000 0.190 56 N C 2.094 177.621 175.510 0.028 0.000 1.024 56 N CA 0.477 53.541 53.050 0.023 0.000 0.853 56 N CB -0.342 38.166 38.487 0.035 0.000 1.008 56 N HN 0.282 nan 8.380 nan 0.000 0.424 57 I N 1.137 121.726 120.570 0.033 0.000 2.179 57 I HA -0.258 3.912 4.170 0.001 0.000 0.242 57 I C 2.437 178.583 176.117 0.048 0.000 1.088 57 I CA 1.054 62.385 61.300 0.052 0.000 1.357 57 I CB -0.196 37.853 38.000 0.081 0.000 1.051 57 I HN 0.150 nan 8.210 nan 0.000 0.409 58 K N 0.864 121.290 120.400 0.042 0.000 2.074 58 K HA -0.235 4.085 4.320 0.001 0.000 0.209 58 K C 2.020 178.642 176.600 0.037 0.000 1.048 58 K CA 1.577 57.894 56.287 0.049 0.000 0.926 58 K CB 0.027 32.569 32.500 0.070 0.000 0.713 58 K HN 0.197 nan 8.250 nan 0.000 0.444 59 E N 0.643 120.857 120.200 0.023 0.000 2.110 59 E HA -0.160 4.190 4.350 0.001 0.000 0.193 59 E C 2.093 178.691 176.600 -0.003 0.000 0.988 59 E CA 1.029 57.431 56.400 0.003 0.000 0.804 59 E CB -0.134 29.556 29.700 -0.017 0.000 0.745 59 E HN 0.465 nan 8.360 nan 0.000 0.458 60 I N 0.339 120.912 120.570 0.004 0.000 2.202 60 I HA -0.221 3.950 4.170 0.001 0.000 0.242 60 I C 2.420 178.550 176.117 0.021 0.000 1.091 60 I CA 0.590 61.892 61.300 0.003 0.000 1.368 60 I CB -0.242 37.768 38.000 0.018 0.000 1.058 60 I HN -0.079 nan 8.210 nan 0.000 0.410 61 V N 1.217 121.151 119.914 0.033 0.000 2.255 61 V HA -0.337 3.783 4.120 0.001 0.000 0.247 61 V C 2.450 178.626 176.094 0.138 0.000 1.051 61 V CA 2.002 64.341 62.300 0.063 0.000 1.018 61 V CB -0.736 31.136 31.823 0.083 0.000 0.641 61 V HN 0.399 nan 8.190 nan 0.000 0.445 62 K N 0.301 120.758 120.400 0.095 0.000 2.032 62 K HA -0.168 4.152 4.320 0.001 0.000 0.209 62 K C 2.324 178.973 176.600 0.082 0.000 1.048 62 K CA 1.549 57.887 56.287 0.085 0.000 0.927 62 K CB -0.576 31.950 32.500 0.044 0.000 0.712 62 K HN 0.462 nan 8.250 nan 0.000 0.441 63 A N 1.591 124.442 122.820 0.051 0.000 1.997 63 A HA -0.196 4.124 4.320 0.001 0.000 0.221 63 A C 2.248 179.887 177.584 0.091 0.000 1.172 63 A CA 2.050 54.111 52.037 0.042 0.000 0.645 63 A CB -0.667 18.329 19.000 -0.006 0.000 0.813 63 A HN 0.388 nan 8.150 nan 0.000 0.454 64 A N -2.122 120.785 122.820 0.145 0.000 2.238 64 A HA 0.420 4.740 4.320 0.001 0.000 0.208 64 A C 1.752 179.555 177.584 0.364 0.000 1.177 64 A CA 1.150 53.332 52.037 0.242 0.000 0.804 64 A CB -0.885 18.230 19.000 0.192 0.000 0.823 64 A HN 1.967 nan 8.150 nan 0.000 0.482 65 G N -2.105 106.838 108.800 0.238 0.000 2.132 65 G HA2 -0.249 3.712 3.960 0.001 0.000 0.234 65 G HA3 -0.249 3.712 3.960 0.001 0.000 0.234 65 G C -0.041 174.865 174.900 0.011 0.000 0.989 65 G CA 0.274 45.436 45.100 0.103 0.000 0.676 65 G HN 0.372 nan 8.290 nan 0.000 0.522 66 F N 0.622 120.581 119.950 0.016 0.000 2.557 66 F HA 0.771 5.298 4.527 0.001 0.000 0.336 66 F C 0.883 176.692 175.800 0.016 0.000 1.058 66 F CA -0.202 57.808 58.000 0.017 0.000 0.988 66 F CB 2.069 41.082 39.000 0.022 0.000 1.275 66 F HN 0.297 nan 8.300 nan 0.000 0.488 67 S N 0.085 115.906 115.700 0.201 0.000 2.671 67 S HA 0.485 4.956 4.470 0.001 0.000 0.299 67 S C 0.308 174.994 174.600 0.144 0.000 1.116 67 S CA -0.826 57.449 58.200 0.124 0.000 0.912 67 S CB 1.287 64.521 63.200 0.056 0.000 1.130 67 S HN 0.674 nan 8.310 nan 0.000 0.501 68 L N 1.515 122.791 121.223 0.089 0.000 2.191 68 L HA -0.089 4.252 4.340 0.001 0.000 0.212 68 L C 2.735 179.723 176.870 0.196 0.000 1.103 68 L CA 1.501 56.413 54.840 0.120 0.000 0.769 68 L CB -0.717 41.288 42.059 -0.090 0.000 0.908 68 L HN 0.958 nan 8.230 nan 0.000 0.438 69 S N -1.780 113.990 115.700 0.117 0.000 2.474 69 S HA -0.127 4.343 4.470 0.001 0.000 0.235 69 S C 1.248 175.925 174.600 0.129 0.000 0.997 69 S CA 0.794 59.065 58.200 0.119 0.000 0.949 69 S CB -0.249 62.986 63.200 0.059 0.000 0.766 69 S HN 0.414 nan 8.310 nan 0.000 0.517 70 D N 1.427 121.920 120.400 0.155 0.000 2.349 70 D HA 0.135 4.775 4.640 0.001 0.000 0.215 70 D C 0.112 176.514 176.300 0.171 0.000 1.016 70 D CA 0.126 54.232 54.000 0.177 0.000 0.870 70 D CB 0.004 40.974 40.800 0.284 0.000 0.917 70 D HN 0.265 nan 8.370 nan 0.000 0.524 71 V N 1.683 121.703 119.914 0.177 0.000 2.509 71 V HA 0.071 4.191 4.120 0.001 0.000 0.297 71 V C 1.327 177.447 176.094 0.043 0.000 1.014 71 V CA 0.335 62.705 62.300 0.116 0.000 1.127 71 V CB 1.002 32.927 31.823 0.170 0.000 0.925 71 V HN 0.114 nan 8.190 nan 0.000 0.480 72 A N 5.219 128.045 122.820 0.010 0.000 2.085 72 A HA 0.482 4.803 4.320 0.001 0.000 0.208 72 A C 0.701 178.250 177.584 -0.058 0.000 1.191 72 A CA 0.253 52.282 52.037 -0.013 0.000 0.799 72 A CB 0.297 19.298 19.000 0.002 0.000 0.877 72 A HN 0.702 nan 8.150 nan 0.000 0.473 73 M N -0.243 119.315 119.600 -0.071 0.000 2.284 73 M HA 0.602 5.082 4.480 0.001 0.000 0.281 73 M C -2.034 174.166 176.300 -0.167 0.000 1.083 73 M CA -0.430 54.775 55.300 -0.158 0.000 0.965 73 M CB 2.004 34.513 32.600 -0.152 0.000 1.717 73 M HN 0.181 nan 8.290 nan 0.000 0.479 74 A N 4.148 126.807 122.820 -0.268 0.000 2.342 74 A HA 0.838 5.159 4.320 0.001 0.000 0.323 74 A C -1.780 175.583 177.584 -0.368 0.000 1.125 74 A CA -0.408 51.532 52.037 -0.161 0.000 0.785 74 A CB 0.687 19.651 19.000 -0.059 0.000 1.221 74 A HN 0.756 nan 8.150 nan 0.000 0.463 75 F N 2.177 122.063 119.950 -0.106 0.000 2.361 75 F HA 0.470 4.997 4.527 0.001 0.000 0.364 75 F C 0.004 175.508 175.800 -0.494 0.000 1.117 75 F CA -0.492 57.320 58.000 -0.313 0.000 1.071 75 F CB 1.986 40.900 39.000 -0.144 0.000 1.188 75 F HN 0.242 nan 8.300 nan 0.000 0.464 76 V N 4.928 124.523 119.914 -0.531 0.000 2.357 76 V HA 0.373 4.494 4.120 0.001 0.000 0.284 76 V C -0.640 175.036 176.094 -0.696 0.000 1.018 76 V CA -0.857 61.153 62.300 -0.484 0.000 0.841 76 V CB 0.960 32.511 31.823 -0.453 0.000 0.991 76 V HN 0.414 nan 8.190 nan 0.000 0.437 77 F N 5.375 125.271 119.950 -0.090 0.000 2.402 77 F HA 0.629 5.156 4.527 0.001 0.000 0.355 77 F C 0.017 175.741 175.800 -0.125 0.000 1.123 77 F CA -0.621 57.329 58.000 -0.083 0.000 1.021 77 F CB 1.186 40.162 39.000 -0.041 0.000 1.160 77 F HN 0.184 nan 8.300 nan 0.000 0.451 78 L N 3.187 124.406 121.223 -0.006 0.000 2.325 78 L HA 0.456 4.796 4.340 0.001 0.000 0.278 78 L C 1.269 178.149 176.870 0.016 0.000 1.023 78 L CA -0.950 53.866 54.840 -0.041 0.000 0.811 78 L CB 1.856 43.862 42.059 -0.088 0.000 1.249 78 L HN 0.490 nan 8.230 nan 0.000 0.431 79 K N 0.807 121.216 120.400 0.015 0.000 2.217 79 K HA -0.053 4.267 4.320 0.001 0.000 0.202 79 K C -0.068 176.542 176.600 0.017 0.000 1.051 79 K CA 1.202 57.499 56.287 0.018 0.000 0.952 79 K CB 0.129 32.639 32.500 0.016 0.000 0.736 79 K HN 0.536 nan 8.250 nan 0.000 0.453 80 D N -0.611 119.800 120.400 0.018 0.000 2.478 80 D HA 0.064 4.704 4.640 0.001 0.000 0.240 80 D C 0.038 176.363 176.300 0.041 0.000 1.364 80 D CA -0.250 53.766 54.000 0.026 0.000 0.987 80 D CB 1.037 41.855 40.800 0.031 0.000 1.328 80 D HN -0.066 nan 8.370 nan 0.000 0.584 81 M N 3.178 122.798 119.600 0.033 0.000 2.358 81 M HA -0.016 4.464 4.480 0.001 0.000 0.264 81 M C 0.875 177.234 176.300 0.098 0.000 1.064 81 M CA 1.294 56.624 55.300 0.051 0.000 1.093 81 M CB -0.244 32.352 32.600 -0.005 0.000 1.401 81 M HN 0.264 nan 8.290 nan 0.000 0.440 82 N N -0.400 118.344 118.700 0.074 0.000 2.520 82 N HA -0.041 4.699 4.740 0.001 0.000 0.185 82 N C 0.962 176.540 175.510 0.113 0.000 1.068 82 N CA 1.023 54.124 53.050 0.085 0.000 0.911 82 N CB -0.253 38.267 38.487 0.055 0.000 0.961 82 N HN 0.530 nan 8.380 nan 0.000 0.446 83 M N -0.982 118.690 119.600 0.120 0.000 2.495 83 M HA 0.089 4.569 4.480 0.001 0.000 0.237 83 M C 1.230 177.645 176.300 0.192 0.000 1.131 83 M CA -0.122 55.253 55.300 0.126 0.000 1.032 83 M CB -0.071 32.587 32.600 0.097 0.000 1.513 83 M HN -0.068 nan 8.290 nan 0.000 0.488 84 F N 2.480 122.486 119.950 0.092 0.000 2.091 84 F HA -0.274 4.253 4.527 0.001 0.000 0.299 84 F C 1.972 177.897 175.800 0.208 0.000 1.103 84 F CA 1.940 60.041 58.000 0.169 0.000 1.228 84 F CB -0.271 38.784 39.000 0.093 0.000 0.984 84 F HN 0.206 nan 8.300 nan 0.000 0.477 85 N N 0.756 119.518 118.700 0.102 0.000 2.104 85 N HA -0.187 4.553 4.740 0.001 0.000 0.190 85 N C 1.490 176.927 175.510 -0.121 0.000 1.024 85 N CA 1.703 54.721 53.050 -0.054 0.000 0.853 85 N CB -0.711 37.820 38.487 0.073 0.000 1.008 85 N HN 0.392 nan 8.380 nan 0.000 0.424 86 D N 0.195 120.580 120.400 -0.025 0.000 2.117 86 D HA -0.108 4.533 4.640 0.001 0.000 0.198 86 D C 1.778 178.055 176.300 -0.039 0.000 0.982 86 D CA 0.376 54.366 54.000 -0.016 0.000 0.828 86 D CB -0.499 40.323 40.800 0.036 0.000 0.967 86 D HN 0.234 nan 8.370 nan 0.000 0.464 87 F N 2.242 122.118 119.950 -0.123 0.000 2.091 87 F HA -0.247 4.280 4.527 0.001 0.000 0.299 87 F C 1.884 177.586 175.800 -0.164 0.000 1.103 87 F CA 1.488 59.414 58.000 -0.122 0.000 1.228 87 F CB -0.601 38.309 39.000 -0.151 0.000 0.984 87 F HN -0.167 nan 8.300 nan 0.000 0.477 88 N N 0.446 118.571 118.700 -0.958 0.000 2.166 88 N HA -0.186 4.554 4.740 0.001 0.000 0.186 88 N C 2.129 177.351 175.510 -0.479 0.000 1.019 88 N CA 1.689 54.118 53.050 -1.035 0.000 0.856 88 N CB -0.505 37.403 38.487 -0.965 0.000 0.993 88 N HN 0.549 nan 8.380 nan 0.000 0.426 89 S N -0.926 114.593 115.700 -0.300 0.000 2.383 89 S HA -0.104 4.366 4.470 0.001 0.000 0.229 89 S C 2.090 176.632 174.600 -0.097 0.000 1.030 89 S CA 1.416 59.529 58.200 -0.144 0.000 1.002 89 S CB -0.776 62.371 63.200 -0.088 0.000 0.829 89 S HN 0.070 nan 8.310 nan 0.000 0.467 90 V N 0.508 120.356 119.914 -0.109 0.000 2.346 90 V HA -0.059 4.061 4.120 0.001 0.000 0.244 90 V C 2.229 178.372 176.094 0.083 0.000 1.037 90 V CA 1.770 64.076 62.300 0.009 0.000 1.029 90 V CB -1.041 30.805 31.823 0.037 0.000 0.663 90 V HN 0.597 nan 8.190 nan 0.000 0.454 91 Y N 1.545 121.687 120.300 -0.264 0.000 2.193 91 Y HA -0.285 4.266 4.550 0.001 0.000 0.285 91 Y C 2.354 178.298 175.900 0.073 0.000 1.166 91 Y CA 1.633 59.645 58.100 -0.147 0.000 1.181 91 Y CB -0.361 37.735 38.460 -0.608 0.000 0.976 91 Y HN 0.181 nan 8.280 nan 0.000 0.520 92 A N -0.059 122.830 122.820 0.115 0.000 2.070 92 A HA -0.146 4.175 4.320 0.001 0.000 0.220 92 A C 1.979 179.572 177.584 0.016 0.000 1.159 92 A CA 1.655 53.747 52.037 0.091 0.000 0.656 92 A CB -0.445 18.575 19.000 0.032 0.000 0.800 92 A HN 0.506 nan 8.150 nan 0.000 0.453 93 E N -1.036 119.159 120.200 -0.008 0.000 2.208 93 E HA -0.122 4.228 4.350 0.001 0.000 0.193 93 E C 1.258 177.680 176.600 -0.297 0.000 0.988 93 E CA 1.001 57.321 56.400 -0.134 0.000 0.828 93 E CB -0.331 29.272 29.700 -0.162 0.000 0.763 93 E HN 0.876 nan 8.360 nan 0.000 0.478 94 Y N -1.322 118.761 120.300 -0.360 0.000 2.490 94 Y HA 0.051 4.602 4.550 0.001 0.000 0.285 94 Y C 0.645 175.964 175.900 -0.969 0.000 1.117 94 Y CA 0.259 57.948 58.100 -0.686 0.000 1.262 94 Y CB 0.397 38.320 38.460 -0.895 0.000 1.043 94 Y HN -0.121 nan 8.280 nan 0.000 0.553 95 F N -0.380 119.492 119.950 -0.129 0.000 2.542 95 F HA 0.333 4.860 4.527 0.001 0.000 0.323 95 F C 0.930 176.691 175.800 -0.065 0.000 1.411 95 F CA -1.114 56.810 58.000 -0.127 0.000 1.124 95 F CB 0.380 39.240 39.000 -0.232 0.000 1.331 95 F HN -0.233 nan 8.300 nan 0.000 0.560 96 K N -0.122 120.289 120.400 0.018 0.000 2.103 96 K HA -0.010 4.310 4.320 0.001 0.000 0.204 96 K C -0.043 176.578 176.600 0.034 0.000 1.052 96 K CA 1.029 57.322 56.287 0.010 0.000 0.945 96 K CB 0.189 32.663 32.500 -0.043 0.000 0.722 96 K HN 0.266 nan 8.250 nan 0.000 0.443 97 D N 0.422 120.845 120.400 0.039 0.000 2.481 97 D HA 0.158 4.799 4.640 0.001 0.000 0.244 97 D C -0.795 175.542 176.300 0.062 0.000 1.057 97 D CA -0.396 53.627 54.000 0.039 0.000 0.848 97 D CB 1.843 42.654 40.800 0.017 0.000 1.388 97 D HN -0.119 nan 8.370 nan 0.000 0.475 98 K N 0.405 120.836 120.400 0.053 0.000 3.257 98 K HA -0.119 4.202 4.320 0.001 0.000 0.270 98 K C -2.311 174.333 176.600 0.073 0.000 0.984 98 K CA 0.055 56.373 56.287 0.052 0.000 0.739 98 K CB -1.258 31.268 32.500 0.042 0.000 1.351 98 K HN 0.367 nan 8.250 nan 0.000 0.463 99 P HA 0.120 nan 4.420 nan 0.000 0.272 99 P C -2.088 175.220 177.300 0.013 0.000 1.223 99 P CA -0.924 62.230 63.100 0.090 0.000 0.784 99 P CB 0.136 31.905 31.700 0.115 0.000 0.923 100 P HA 0.165 nan 4.420 nan 0.000 0.274 100 P C -0.368 176.878 177.300 -0.091 0.000 1.256 100 P CA -0.347 62.691 63.100 -0.104 0.000 0.795 100 P CB 0.261 31.835 31.700 -0.210 0.000 1.038 101 A N 1.438 124.199 122.820 -0.098 0.000 2.483 101 A HA 0.297 4.617 4.320 0.001 0.000 0.238 101 A C 0.462 177.935 177.584 -0.186 0.000 1.070 101 A CA 0.231 52.195 52.037 -0.122 0.000 0.770 101 A CB -0.329 18.595 19.000 -0.127 0.000 1.008 101 A HN 0.642 nan 8.150 nan 0.000 0.497 102 R N 1.077 121.459 120.500 -0.196 0.000 2.604 102 R HA 0.569 4.910 4.340 0.001 0.000 0.281 102 R C -2.140 173.995 176.300 -0.274 0.000 1.020 102 R CA -0.487 55.465 56.100 -0.247 0.000 0.899 102 R CB 1.998 32.193 30.300 -0.174 0.000 1.205 102 R HN 0.528 nan 8.270 nan 0.000 0.450 103 V N 2.975 122.665 119.914 -0.374 0.000 2.417 103 V HA 0.498 4.618 4.120 0.001 0.000 0.291 103 V C -0.605 175.301 176.094 -0.314 0.000 1.024 103 V CA -0.431 61.676 62.300 -0.322 0.000 0.861 103 V CB 1.991 33.587 31.823 -0.378 0.000 0.985 103 V HN 0.826 nan 8.190 nan 0.000 0.436 104 T N 4.654 119.063 114.554 -0.242 0.000 2.881 104 T HA 0.696 5.046 4.350 0.001 0.000 0.291 104 T C -0.557 174.021 174.700 -0.202 0.000 0.990 104 T CA -0.500 61.454 62.100 -0.244 0.000 0.976 104 T CB 1.559 70.339 68.868 -0.146 0.000 0.970 104 T HN 0.775 nan 8.240 nan 0.000 0.438 105 V N 0.501 120.299 119.914 -0.193 0.000 3.159 105 V HA 0.756 4.876 4.120 0.001 0.000 0.308 105 V C -0.996 175.078 176.094 -0.033 0.000 1.190 105 V CA -1.207 61.043 62.300 -0.084 0.000 1.037 105 V CB 2.289 34.112 31.823 -0.000 0.000 1.060 105 V HN 0.850 nan 8.190 nan 0.000 0.437 106 E N 1.206 121.403 120.200 -0.005 0.000 2.175 106 E HA 0.664 5.014 4.350 0.001 0.000 0.278 106 E C -0.550 176.082 176.600 0.052 0.000 0.969 106 E CA -0.691 55.719 56.400 0.018 0.000 0.796 106 E CB 1.972 31.672 29.700 0.000 0.000 1.104 106 E HN 1.018 nan 8.360 nan 0.000 0.395 107 V N 1.169 121.124 119.914 0.068 0.000 3.177 107 V HA 0.403 4.524 4.120 0.001 0.000 0.319 107 V C 0.778 176.883 176.094 0.018 0.000 1.125 107 V CA -0.494 61.838 62.300 0.053 0.000 1.029 107 V CB 1.499 33.356 31.823 0.056 0.000 1.119 107 V HN 0.713 nan 8.190 nan 0.000 0.452 108 S N -0.134 115.566 115.700 0.000 0.000 2.395 108 S HA 0.220 4.690 4.470 0.001 0.000 0.225 108 S C 0.735 175.329 174.600 -0.010 0.000 1.027 108 S CA 0.934 59.131 58.200 -0.006 0.000 0.965 108 S CB -0.233 62.959 63.200 -0.014 0.000 0.812 108 S HN 0.777 nan 8.310 nan 0.000 0.482 109 R N -0.660 119.827 120.500 -0.021 0.000 2.664 109 R HA 0.516 4.857 4.340 0.001 0.000 0.266 109 R C -2.225 174.049 176.300 -0.043 0.000 1.046 109 R CA -0.453 55.632 56.100 -0.025 0.000 0.885 109 R CB 0.818 31.102 30.300 -0.027 0.000 1.254 109 R HN 0.107 nan 8.270 nan 0.000 0.465 110 L N 2.083 123.283 121.223 -0.038 0.000 2.309 110 L HA 0.644 4.984 4.340 0.001 0.000 0.261 110 L C -2.214 174.626 176.870 -0.050 0.000 1.021 110 L CA -2.471 52.337 54.840 -0.054 0.000 0.823 110 L CB 2.293 44.336 42.059 -0.027 0.000 1.366 110 L HN 0.521 nan 8.230 nan 0.000 0.423 111 P HA 0.030 nan 4.420 nan 0.000 0.265 111 P C -0.592 176.692 177.300 -0.026 0.000 1.187 111 P CA 0.089 63.158 63.100 -0.052 0.000 0.766 111 P CB 0.267 31.922 31.700 -0.074 0.000 0.820 112 K N 1.489 121.879 120.400 -0.016 0.000 3.130 112 K HA -0.267 4.054 4.320 0.001 0.000 0.282 112 K C -0.213 176.386 176.600 -0.001 0.000 1.145 112 K CA 0.863 57.148 56.287 -0.003 0.000 0.831 112 K CB -1.617 30.887 32.500 0.006 0.000 1.226 112 K HN 0.632 nan 8.250 nan 0.000 0.478 113 D N -1.887 118.509 120.400 -0.006 0.000 2.751 113 D HA -0.221 4.420 4.640 0.001 0.000 0.233 113 D C 0.288 176.591 176.300 0.005 0.000 1.149 113 D CA 1.378 55.377 54.000 -0.002 0.000 0.682 113 D CB -1.035 39.765 40.800 0.001 0.000 1.068 113 D HN 0.612 nan 8.370 nan 0.000 0.429 114 A N -0.272 122.551 122.820 0.004 0.000 2.386 114 A HA 0.347 4.668 4.320 0.001 0.000 0.246 114 A C 1.571 179.166 177.584 0.017 0.000 1.089 114 A CA -0.123 51.922 52.037 0.014 0.000 0.790 114 A CB 0.403 19.412 19.000 0.016 0.000 1.042 114 A HN 0.304 nan 8.150 nan 0.000 0.497 115 L N 0.313 121.551 121.223 0.025 0.000 2.509 115 L HA 0.351 4.691 4.340 0.001 0.000 0.222 115 L C 0.573 177.456 176.870 0.021 0.000 1.123 115 L CA 0.667 55.522 54.840 0.025 0.000 0.856 115 L CB -0.297 41.782 42.059 0.034 0.000 0.985 115 L HN 0.680 nan 8.230 nan 0.000 0.456 116 I N -0.947 119.640 120.570 0.028 0.000 2.828 116 I HA 0.264 4.434 4.170 0.001 0.000 0.295 116 I C -1.756 174.396 176.117 0.058 0.000 1.459 116 I CA -0.454 60.860 61.300 0.024 0.000 1.015 116 I CB 2.650 40.650 38.000 -0.000 0.000 1.345 116 I HN -0.116 nan 8.210 nan 0.000 0.449 117 E N 7.194 127.458 120.200 0.106 0.000 2.275 117 E HA 0.609 4.960 4.350 0.001 0.000 0.270 117 E C -1.902 174.842 176.600 0.241 0.000 0.882 117 E CA -0.653 55.839 56.400 0.154 0.000 0.758 117 E CB 2.094 31.874 29.700 0.134 0.000 1.195 117 E HN 0.565 nan 8.360 nan 0.000 0.419 118 I N 3.021 123.711 120.570 0.200 0.000 2.466 118 I HA 0.576 4.747 4.170 0.001 0.000 0.289 118 I C -0.422 175.832 176.117 0.228 0.000 1.026 118 I CA -0.752 60.678 61.300 0.216 0.000 1.078 118 I CB 1.872 39.993 38.000 0.202 0.000 1.249 118 I HN 0.546 nan 8.210 nan 0.000 0.429 119 A N 6.003 129.001 122.820 0.296 0.000 2.330 119 A HA 0.953 5.273 4.320 0.001 0.000 0.329 119 A C -0.636 177.140 177.584 0.319 0.000 1.135 119 A CA -0.567 51.629 52.037 0.264 0.000 0.817 119 A CB 1.876 21.012 19.000 0.226 0.000 1.269 119 A HN 0.641 nan 8.150 nan 0.000 0.469 120 V N -1.183 118.879 119.914 0.245 0.000 3.114 120 V HA 0.800 4.921 4.120 0.001 0.000 0.308 120 V C -0.872 175.319 176.094 0.162 0.000 1.168 120 V CA -0.774 61.652 62.300 0.210 0.000 1.015 120 V CB 1.618 33.519 31.823 0.129 0.000 1.050 120 V HN 0.741 nan 8.190 nan 0.000 0.433 121 I N 1.669 122.311 120.570 0.120 0.000 2.465 121 I HA 0.629 4.799 4.170 0.001 0.000 0.291 121 I C -0.546 175.526 176.117 -0.076 0.000 1.014 121 I CA -0.257 61.029 61.300 -0.023 0.000 1.093 121 I CB 1.840 39.867 38.000 0.045 0.000 1.267 121 I HN 0.700 nan 8.210 nan 0.000 0.431 122 C N 3.270 122.463 119.300 -0.179 0.000 2.454 122 C HA 0.697 5.157 4.460 0.001 0.000 0.336 122 C C 0.342 175.333 174.990 0.002 0.000 1.189 122 C CA -0.595 58.382 59.018 -0.068 0.000 1.877 122 C CB 1.479 29.145 27.740 -0.123 0.000 2.348 122 C HN 0.756 nan 8.230 nan 0.000 0.508 123 S N 0.591 116.378 115.700 0.145 0.000 2.737 123 S HA 0.344 4.814 4.470 0.001 0.000 0.269 123 S C 0.182 174.878 174.600 0.161 0.000 1.150 123 S CA -0.568 57.723 58.200 0.153 0.000 1.077 123 S CB 0.228 63.462 63.200 0.057 0.000 1.075 123 S HN 0.902 nan 8.310 nan 0.000 0.476 124 K N 2.627 123.119 120.400 0.154 0.000 2.372 124 K HA 0.346 4.666 4.320 0.001 0.000 0.200 124 K C 0.922 177.487 176.600 -0.059 0.000 1.022 124 K CA -0.390 55.879 56.287 -0.030 0.000 1.125 124 K CB 0.179 32.470 32.500 -0.349 0.000 0.855 124 K HN 0.517 nan 8.250 nan 0.000 0.524 125 G N 0.000 108.793 108.800 -0.012 0.000 5.446 125 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 125 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 125 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 125 G HN 0.000 nan 8.290 nan 0.000 0.925