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 3koc_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKENI GENEKELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.064 0.000 1.140 1 M CA 0.000 55.401 55.300 0.168 0.000 0.988 1 M CB 0.000 32.672 32.600 0.119 0.000 1.302 2 R N 1.399 121.955 120.500 0.094 0.000 2.480 2 R HA 0.915 5.254 4.340 -0.000 0.000 0.306 2 R C -1.415 174.873 176.300 -0.019 0.000 0.958 2 R CA -0.865 55.179 56.100 -0.094 0.000 0.861 2 R CB 2.406 32.531 30.300 -0.292 0.000 1.171 2 R HN 0.891 nan 8.270 nan 0.000 0.445 3 V N 3.806 123.688 119.914 -0.053 0.000 2.823 3 V HA 0.490 4.610 4.120 -0.000 0.000 0.312 3 V C -0.997 175.173 176.094 0.127 0.000 1.072 3 V CA -0.698 61.638 62.300 0.059 0.000 0.937 3 V CB 2.427 34.291 31.823 0.068 0.000 1.013 3 V HN 0.459 nan 8.190 nan 0.000 0.430 4 V N 7.566 127.606 119.914 0.211 0.000 2.326 4 V HA 0.486 4.606 4.120 -0.000 0.000 0.281 4 V C -0.001 176.237 176.094 0.241 0.000 1.015 4 V CA -0.354 62.086 62.300 0.232 0.000 0.823 4 V CB 1.098 33.024 31.823 0.171 0.000 1.009 4 V HN 0.664 nan 8.190 nan 0.000 0.436 5 I N 4.174 124.834 120.570 0.151 0.000 2.532 5 I HA 0.501 4.671 4.170 -0.000 0.000 0.292 5 I C 0.098 176.276 176.117 0.101 0.000 1.014 5 I CA -0.198 61.170 61.300 0.114 0.000 1.340 5 I CB 1.098 39.133 38.000 0.059 0.000 1.422 5 I HN 0.545 nan 8.210 nan 0.000 0.528 6 Q N 4.567 124.422 119.800 0.092 0.000 2.275 6 Q HA 0.340 4.680 4.340 -0.000 0.000 0.258 6 Q C -0.964 175.052 176.000 0.026 0.000 0.960 6 Q CA -0.774 55.072 55.803 0.071 0.000 0.801 6 Q CB 2.709 31.534 28.738 0.146 0.000 1.302 6 Q HN 0.513 nan 8.270 nan 0.000 0.433 7 R N 1.420 121.897 120.500 -0.038 0.000 2.543 7 R HA 0.474 4.814 4.340 -0.000 0.000 0.277 7 R C -0.501 175.798 176.300 -0.003 0.000 1.074 7 R CA -0.062 55.983 56.100 -0.093 0.000 1.076 7 R CB 0.676 30.816 30.300 -0.266 0.000 0.993 7 R HN 0.451 nan 8.270 nan 0.000 0.459 8 V N 0.636 120.584 119.914 0.058 0.000 2.971 8 V HA 0.380 4.500 4.120 -0.000 0.000 0.309 8 V C 0.077 176.204 176.094 0.054 0.000 1.130 8 V CA -0.963 61.368 62.300 0.052 0.000 0.964 8 V CB 2.350 34.197 31.823 0.040 0.000 1.029 8 V HN 0.748 nan 8.190 nan 0.000 0.427 9 K N 1.792 122.202 120.400 0.018 0.000 2.361 9 K HA 0.439 4.759 4.320 -0.000 0.000 0.196 9 K C 0.652 177.224 176.600 -0.046 0.000 1.039 9 K CA 1.089 57.364 56.287 -0.021 0.000 1.001 9 K CB 0.953 33.450 32.500 -0.006 0.000 0.795 9 K HN 1.180 nan 8.250 nan 0.000 0.495 10 G N -0.188 108.597 108.800 -0.024 0.000 2.579 10 G HA2 0.563 4.522 3.960 -0.000 0.000 0.292 10 G HA3 0.563 4.522 3.960 -0.000 0.000 0.292 10 G C -1.922 172.969 174.900 -0.015 0.000 1.484 10 G CA -0.320 44.763 45.100 -0.028 0.000 0.813 10 G HN 0.092 nan 8.290 nan 0.000 0.515 11 A N 0.356 123.163 122.820 -0.022 0.000 2.488 11 A HA 0.775 5.095 4.320 -0.000 0.000 0.295 11 A C -1.220 176.348 177.584 -0.026 0.000 1.045 11 A CA -0.485 51.540 52.037 -0.020 0.000 0.703 11 A CB 1.121 20.102 19.000 -0.031 0.000 1.271 11 A HN 0.909 nan 8.150 nan 0.000 0.400 12 I N 2.766 123.324 120.570 -0.020 0.000 2.420 12 I HA 0.338 4.507 4.170 -0.000 0.000 0.282 12 I C -0.625 175.476 176.117 -0.025 0.000 1.019 12 I CA -0.323 60.965 61.300 -0.021 0.000 1.130 12 I CB 1.604 39.597 38.000 -0.012 0.000 1.262 12 I HN 0.633 nan 8.210 nan 0.000 0.454 13 L N 7.023 128.226 121.223 -0.034 0.000 2.276 13 L HA 0.594 4.934 4.340 -0.000 0.000 0.286 13 L C -0.054 176.796 176.870 -0.033 0.000 1.061 13 L CA 0.206 55.019 54.840 -0.044 0.000 0.807 13 L CB 0.940 42.967 42.059 -0.053 0.000 1.177 13 L HN 0.758 nan 8.230 nan 0.000 0.429 14 S N 4.024 119.702 115.700 -0.038 0.000 2.546 14 S HA 0.748 5.218 4.470 -0.000 0.000 0.274 14 S C -0.730 173.860 174.600 -0.017 0.000 1.121 14 S CA -0.769 57.422 58.200 -0.015 0.000 0.887 14 S CB 1.676 64.878 63.200 0.004 0.000 1.094 14 S HN 0.590 nan 8.310 nan 0.000 0.474 15 V N -0.248 119.674 119.914 0.013 0.000 2.769 15 V HA 0.677 4.797 4.120 -0.000 0.000 0.312 15 V C -0.060 176.088 176.094 0.090 0.000 1.058 15 V CA -1.322 61.004 62.300 0.044 0.000 0.952 15 V CB 1.312 33.155 31.823 0.034 0.000 1.019 15 V HN 0.983 nan 8.190 nan 0.000 0.445 16 R N 2.799 123.391 120.500 0.152 0.000 2.449 16 R HA 0.257 4.597 4.340 -0.000 0.000 0.296 16 R C -0.000 176.342 176.300 0.070 0.000 1.047 16 R CA -0.207 55.963 56.100 0.118 0.000 1.018 16 R CB 0.604 30.976 30.300 0.120 0.000 0.962 16 R HN 0.904 nan 8.270 nan 0.000 0.428 17 K N 0.978 121.407 120.400 0.048 0.000 2.156 17 K HA 0.331 4.651 4.320 -0.000 0.000 0.271 17 K C 0.061 176.677 176.600 0.026 0.000 0.995 17 K CA -0.624 55.684 56.287 0.035 0.000 0.890 17 K CB 1.216 33.733 32.500 0.028 0.000 1.073 17 K HN 0.511 nan 8.250 nan 0.000 0.454 18 E N 1.742 121.956 120.200 0.023 0.000 2.391 18 E HA 0.301 4.651 4.350 -0.000 0.000 0.255 18 E C 0.847 177.455 176.600 0.013 0.000 1.187 18 E CA 0.426 56.836 56.400 0.017 0.000 0.941 18 E CB -0.618 29.092 29.700 0.017 0.000 1.010 18 E HN 1.152 nan 8.360 nan 0.000 0.458 19 N N -1.945 116.761 118.700 0.010 0.000 1.232 19 N HA 0.295 5.035 4.740 -0.000 0.000 0.136 19 N C 1.862 177.376 175.510 0.007 0.000 0.858 19 N CA 2.527 55.582 53.050 0.008 0.000 0.928 19 N CB -2.088 36.405 38.487 0.009 0.000 1.138 19 N HN 2.785 nan 8.380 nan 0.000 0.571 20 I N -2.667 117.908 120.570 0.008 0.000 8.706 20 I HA 0.457 4.627 4.170 -0.000 0.000 0.126 20 I C 1.521 177.641 176.117 0.005 0.000 1.859 20 I CA 1.295 62.599 61.300 0.007 0.000 2.041 20 I CB -1.688 36.318 38.000 0.009 0.000 3.877 20 I HN 2.801 nan 8.210 nan 0.000 0.170 21 G N 3.242 112.044 108.800 0.004 0.000 2.849 21 G HA2 1.078 5.038 3.960 -0.000 0.000 0.174 21 G HA3 1.078 5.038 3.960 -0.000 0.000 0.174 21 G C 0.279 175.180 174.900 0.002 0.000 1.370 21 G CA 1.028 46.130 45.100 0.003 0.000 1.040 21 G HN 2.644 nan 8.290 nan 0.000 0.582 22 E N -1.966 118.235 120.200 0.002 0.000 2.313 22 E HA 0.423 4.773 4.350 -0.000 0.000 0.276 22 E C 0.874 177.475 176.600 0.002 0.000 1.031 22 E CA 0.751 57.152 56.400 0.001 0.000 0.857 22 E CB -0.834 28.866 29.700 0.001 0.000 1.040 22 E HN 2.119 nan 8.360 nan 0.000 0.408 23 N N -1.103 117.599 118.700 0.003 0.000 2.732 23 N HA -0.102 4.638 4.740 -0.000 0.000 0.250 23 N C 0.670 176.183 175.510 0.005 0.000 1.097 23 N CA 2.642 55.694 53.050 0.004 0.000 0.812 23 N CB -2.322 36.167 38.487 0.003 0.000 1.148 23 N HN 1.853 nan 8.380 nan 0.000 0.572 24 E N -1.178 119.025 120.200 0.005 0.000 2.369 24 E HA 0.748 5.098 4.350 -0.000 0.000 0.255 24 E C 1.575 178.180 176.600 0.008 0.000 1.172 24 E CA 1.192 57.596 56.400 0.007 0.000 0.932 24 E CB -0.083 29.621 29.700 0.007 0.000 1.040 24 E HN 1.663 nan 8.360 nan 0.000 0.454 25 K N -0.265 120.141 120.400 0.010 0.000 1.965 25 K HA 0.385 4.705 4.320 -0.000 0.000 0.214 25 K C 1.310 177.920 176.600 0.016 0.000 1.046 25 K CA 2.965 59.260 56.287 0.013 0.000 0.944 25 K CB -1.381 31.127 32.500 0.014 0.000 0.726 25 K HN 2.404 nan 8.250 nan 0.000 0.441 26 E N -1.143 119.068 120.200 0.019 0.000 7.439 26 E HA 0.189 4.539 4.350 -0.000 0.000 0.300 26 E C 0.088 176.709 176.600 0.036 0.000 0.813 26 E CA 0.438 56.853 56.400 0.024 0.000 1.419 26 E CB -2.571 27.140 29.700 0.017 0.000 0.921 26 E HN 1.573 nan 8.360 nan 0.000 0.266 27 L N -0.713 120.538 121.223 0.046 0.000 1.797 27 L HA -0.062 4.278 4.340 -0.000 0.000 0.591 27 L C 0.298 177.189 176.870 0.035 0.000 0.999 27 L CA 1.101 55.973 54.840 0.053 0.000 1.261 27 L CB -0.188 41.906 42.059 0.059 0.000 2.063 27 L HN 1.270 nan 8.230 nan 0.000 1.047 28 E N 4.645 124.864 120.200 0.032 0.000 2.210 28 E HA 0.701 5.051 4.350 -0.000 0.000 0.266 28 E C -0.556 176.054 176.600 0.016 0.000 0.883 28 E CA -1.000 55.413 56.400 0.021 0.000 0.761 28 E CB 2.000 31.712 29.700 0.020 0.000 1.156 28 E HN 0.462 nan 8.360 nan 0.000 0.412 29 I N 4.969 125.545 120.570 0.010 0.000 2.556 29 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 29 I C 0.934 177.052 176.117 0.002 0.000 1.114 29 I CA 0.089 61.391 61.300 0.003 0.000 1.418 29 I CB 0.636 38.636 38.000 0.000 0.000 1.394 29 I HN 0.693 nan 8.210 nan 0.000 0.552 30 I N 1.463 122.032 120.570 -0.002 0.000 4.240 30 I HA 0.413 4.583 4.170 -0.000 0.000 0.331 30 I C 0.356 176.471 176.117 -0.004 0.000 1.381 30 I CA 0.009 61.310 61.300 0.001 0.000 1.136 30 I CB 0.704 38.708 38.000 0.007 0.000 1.137 30 I HN 0.442 nan 8.210 nan 0.000 0.411 31 S N 0.755 116.448 115.700 -0.012 0.000 2.558 31 S HA 0.580 5.050 4.470 -0.000 0.000 0.277 31 S C -1.690 172.894 174.600 -0.026 0.000 1.143 31 S CA -0.407 57.782 58.200 -0.019 0.000 0.865 31 S CB 1.708 64.896 63.200 -0.021 0.000 1.102 31 S HN 0.467 nan 8.310 nan 0.000 0.454 32 E N 2.839 123.020 120.200 -0.031 0.000 2.481 32 E HA 0.544 4.894 4.350 -0.000 0.000 0.301 32 E C -1.318 175.260 176.600 -0.038 0.000 0.948 32 E CA -0.664 55.717 56.400 -0.032 0.000 0.804 32 E CB 0.880 30.565 29.700 -0.024 0.000 1.265 32 E HN 0.759 nan 8.360 nan 0.000 0.406 33 I N 0.664 121.209 120.570 -0.041 0.000 2.957 33 I HA 0.680 4.850 4.170 -0.000 0.000 0.310 33 I C -0.334 175.755 176.117 -0.046 0.000 1.063 33 I CA -0.990 60.284 61.300 -0.044 0.000 1.033 33 I CB 1.845 39.817 38.000 -0.046 0.000 1.230 33 I HN 0.263 nan 8.210 nan 0.000 0.447 34 K N 1.827 122.191 120.400 -0.060 0.000 2.779 34 K HA 0.385 4.705 4.320 -0.000 0.000 0.272 34 K C -0.180 176.332 176.600 -0.146 0.000 0.983 34 K CA -0.621 55.612 56.287 -0.089 0.000 1.543 34 K CB -0.187 32.259 32.500 -0.090 0.000 2.262 34 K HN 0.649 nan 8.250 nan 0.000 0.837 35 N N 0.760 119.275 118.700 -0.308 0.000 2.454 35 N HA 0.192 4.932 4.740 -0.000 0.000 0.254 35 N C 0.477 175.741 175.510 -0.409 0.000 1.228 35 N CA 0.828 53.577 53.050 -0.501 0.000 0.900 35 N CB 0.667 38.426 38.487 -1.214 0.000 1.089 35 N HN 0.615 nan 8.380 nan 0.000 0.449 36 G N 0.563 109.374 108.800 0.019 0.000 2.399 36 G HA2 0.263 4.222 3.960 -0.000 0.000 0.256 36 G HA3 0.263 4.222 3.960 -0.000 0.000 0.256 36 G C -1.776 173.381 174.900 0.429 0.000 1.236 36 G CA -0.736 44.536 45.100 0.287 0.000 0.914 36 G HN 0.366 nan 8.290 nan 0.000 0.482 37 L N 0.554 121.946 121.223 0.282 0.000 2.354 37 L HA 0.746 5.086 4.340 -0.000 0.000 0.269 37 L C -0.592 176.301 176.870 0.038 0.000 1.005 37 L CA -0.922 54.014 54.840 0.161 0.000 0.819 37 L CB 2.329 44.494 42.059 0.176 0.000 1.311 37 L HN 0.615 nan 8.230 nan 0.000 0.423 38 I N 1.662 122.231 120.570 -0.001 0.000 2.406 38 I HA 0.470 4.639 4.170 -0.000 0.000 0.290 38 I C -1.120 174.930 176.117 -0.113 0.000 0.999 38 I CA -0.270 60.960 61.300 -0.117 0.000 1.124 38 I CB 1.166 39.079 38.000 -0.146 0.000 1.289 38 I HN 0.647 nan 8.210 nan 0.000 0.441 39 C N 6.850 126.029 119.300 -0.202 0.000 2.322 39 C HA 0.481 4.941 4.460 -0.000 0.000 0.324 39 C C -0.405 174.487 174.990 -0.162 0.000 1.249 39 C CA -0.807 58.165 59.018 -0.078 0.000 1.453 39 C CB -0.015 27.706 27.740 -0.031 0.000 2.145 39 C HN 0.565 nan 8.230 nan 0.000 0.466 40 F N 2.937 122.905 119.950 0.030 0.000 2.404 40 F HA 0.465 4.991 4.527 -0.000 0.000 0.358 40 F C 0.397 176.235 175.800 0.063 0.000 1.120 40 F CA -0.218 57.802 58.000 0.033 0.000 1.144 40 F CB 0.535 39.536 39.000 0.000 0.000 1.133 40 F HN 0.418 nan 8.300 nan 0.000 0.495 41 L N 3.650 125.010 121.223 0.228 0.000 2.298 41 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 41 L C 0.118 177.158 176.870 0.283 0.000 1.013 41 L CA -0.435 54.545 54.840 0.233 0.000 0.824 41 L CB 1.065 43.272 42.059 0.246 0.000 1.221 41 L HN 0.716 nan 8.230 nan 0.000 0.418 42 G N 5.542 114.507 108.800 0.276 0.000 2.372 42 G HA2 0.626 4.586 3.960 -0.000 0.000 0.323 42 G HA3 0.626 4.586 3.960 -0.000 0.000 0.323 42 G C -0.853 174.477 174.900 0.716 0.000 1.152 42 G CA -0.432 44.955 45.100 0.479 0.000 0.906 42 G HN 0.519 nan 8.290 nan 0.000 0.460 43 I N 2.351 123.325 120.570 0.673 0.000 2.362 43 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 43 I C 0.124 176.302 176.117 0.101 0.000 0.994 43 I CA -0.934 60.641 61.300 0.459 0.000 1.158 43 I CB 1.653 39.939 38.000 0.477 0.000 1.315 43 I HN 0.460 nan 8.210 nan 0.000 0.451 44 H N 5.936 124.919 119.070 -0.145 0.000 2.562 44 H HA 0.186 4.742 4.556 -0.000 0.000 0.352 44 H C 0.951 176.176 175.328 -0.171 0.000 1.125 44 H CA 0.385 56.114 56.048 -0.532 0.000 1.379 44 H CB 1.578 31.173 29.762 -0.278 0.000 1.464 44 H HN 0.748 nan 8.280 nan 0.000 0.563 45 K N 3.457 123.647 120.400 -0.351 0.000 2.281 45 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 45 K C 0.924 177.610 176.600 0.143 0.000 1.046 45 K CA 1.760 57.998 56.287 -0.083 0.000 0.938 45 K CB -0.240 32.157 32.500 -0.172 0.000 0.737 45 K HN 0.655 nan 8.250 nan 0.000 0.458 46 N N 1.240 120.223 118.700 0.472 0.000 2.321 46 N HA 0.081 4.821 4.740 -0.000 0.000 0.242 46 N C -1.163 174.488 175.510 0.235 0.000 1.141 46 N CA -0.281 52.931 53.050 0.270 0.000 0.864 46 N CB 0.526 39.125 38.487 0.186 0.000 1.100 46 N HN 0.393 nan 8.380 nan 0.000 0.510 47 D N 0.983 121.565 120.400 0.302 0.000 2.302 47 D HA 0.145 4.785 4.640 -0.000 0.000 0.248 47 D C 0.734 177.241 176.300 0.344 0.000 1.094 47 D CA 0.383 54.613 54.000 0.384 0.000 0.897 47 D CB 1.326 42.455 40.800 0.549 0.000 1.200 47 D HN 0.177 nan 8.370 nan 0.000 0.429 48 T N -1.323 113.446 114.554 0.357 0.000 2.924 48 T HA 0.143 4.493 4.350 -0.000 0.000 0.291 48 T C 0.942 175.942 174.700 0.500 0.000 1.045 48 T CA -0.977 61.340 62.100 0.362 0.000 1.015 48 T CB 1.091 70.080 68.868 0.201 0.000 1.103 48 T HN 0.533 nan 8.240 nan 0.000 0.496 49 W N 1.466 122.971 121.300 0.341 0.000 2.436 49 W HA -0.141 4.519 4.660 0.000 0.000 0.261 49 W C 1.000 177.585 176.519 0.110 0.000 1.222 49 W CA 1.229 58.718 57.345 0.240 0.000 1.191 49 W CB 0.048 29.626 29.460 0.196 0.000 1.132 49 W HN 0.815 nan 8.180 nan 0.000 0.596 50 E N 0.680 120.967 120.200 0.145 0.000 2.038 50 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 50 E C 1.555 178.126 176.600 -0.047 0.000 1.000 50 E CA 1.674 58.090 56.400 0.026 0.000 0.803 50 E CB -0.944 28.790 29.700 0.056 0.000 0.750 50 E HN 0.335 nan 8.360 nan 0.000 0.448 51 D N 1.195 121.599 120.400 0.007 0.000 2.103 51 D HA -0.176 4.464 4.640 -0.000 0.000 0.190 51 D C 1.946 178.172 176.300 -0.122 0.000 0.997 51 D CA 1.855 55.858 54.000 0.005 0.000 0.833 51 D CB -0.479 40.390 40.800 0.114 0.000 0.961 51 D HN 0.189 nan 8.370 nan 0.000 0.447 52 A N 0.797 123.424 122.820 -0.322 0.000 1.892 52 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 52 A C 2.320 179.499 177.584 -0.676 0.000 1.188 52 A CA 1.441 53.106 52.037 -0.620 0.000 0.631 52 A CB -0.942 17.417 19.000 -1.068 0.000 0.822 52 A HN 0.233 nan 8.150 nan 0.000 0.447 53 L N -2.281 118.479 121.223 -0.771 0.000 2.156 53 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 53 L C 2.295 178.980 176.870 -0.308 0.000 1.095 53 L CA 1.642 56.118 54.840 -0.606 0.000 0.770 53 L CB -0.472 41.262 42.059 -0.541 0.000 0.914 53 L HN 0.549 nan 8.230 nan 0.000 0.439 54 Y N -0.272 119.853 120.300 -0.292 0.000 2.089 54 Y HA -0.290 4.260 4.550 -0.000 0.000 0.282 54 Y C 2.361 178.153 175.900 -0.180 0.000 1.139 54 Y CA 1.882 59.871 58.100 -0.186 0.000 1.123 54 Y CB -0.064 38.320 38.460 -0.128 0.000 0.980 54 Y HN 0.047 nan 8.280 nan 0.000 0.493 55 I N 0.352 120.886 120.570 -0.062 0.000 2.163 55 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 55 I C 2.482 178.483 176.117 -0.194 0.000 1.085 55 I CA 1.775 63.019 61.300 -0.093 0.000 1.347 55 I CB -1.306 36.677 38.000 -0.028 0.000 1.044 55 I HN 0.362 nan 8.210 nan 0.000 0.408 56 I N 0.722 121.054 120.570 -0.397 0.000 2.127 56 I HA -0.378 3.792 4.170 -0.000 0.000 0.241 56 I C 3.225 179.124 176.117 -0.362 0.000 1.075 56 I CA 2.144 63.027 61.300 -0.694 0.000 1.334 56 I CB -0.753 36.643 38.000 -1.006 0.000 1.040 56 I HN 0.238 nan 8.210 nan 0.000 0.405 57 R N 1.048 121.350 120.500 -0.330 0.000 2.094 57 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 57 R C 2.168 178.341 176.300 -0.212 0.000 1.137 57 R CA 1.821 57.769 56.100 -0.253 0.000 0.943 57 R CB -1.369 28.763 30.300 -0.281 0.000 0.850 57 R HN 0.259 nan 8.270 nan 0.000 0.433 58 K N 0.073 120.300 120.400 -0.288 0.000 2.009 58 K HA -0.085 4.235 4.320 -0.000 0.000 0.210 58 K C 2.397 178.959 176.600 -0.062 0.000 1.049 58 K CA 1.514 57.670 56.287 -0.218 0.000 0.929 58 K CB -1.129 31.193 32.500 -0.298 0.000 0.714 58 K HN 0.532 nan 8.250 nan 0.000 0.440 59 C N 0.933 120.240 119.300 0.012 0.000 2.401 59 C HA -0.116 4.344 4.460 -0.000 0.000 0.276 59 C C 2.798 177.885 174.990 0.162 0.000 1.233 59 C CA 0.740 59.843 59.018 0.142 0.000 1.753 59 C CB -1.013 26.926 27.740 0.332 0.000 2.029 59 C HN 0.367 nan 8.230 nan 0.000 0.478 60 L N 0.042 121.343 121.223 0.130 0.000 2.341 60 L HA 0.010 4.350 4.340 -0.000 0.000 0.214 60 L C 1.735 178.613 176.870 0.014 0.000 1.115 60 L CA 1.339 56.229 54.840 0.084 0.000 0.820 60 L CB -0.475 41.608 42.059 0.040 0.000 0.944 60 L HN 0.430 nan 8.230 nan 0.000 0.452 61 N N -1.110 117.588 118.700 -0.003 0.000 2.250 61 N HA 0.189 4.928 4.740 -0.000 0.000 0.190 61 N C 0.063 175.584 175.510 0.018 0.000 1.116 61 N CA -0.235 52.804 53.050 -0.018 0.000 0.881 61 N CB 0.571 39.022 38.487 -0.061 0.000 1.006 61 N HN 0.074 nan 8.380 nan 0.000 0.491 62 L N 2.072 123.315 121.223 0.035 0.000 2.462 62 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 62 L C 0.124 177.073 176.870 0.132 0.000 1.166 62 L CA 0.118 54.987 54.840 0.049 0.000 0.880 62 L CB 0.447 42.516 42.059 0.017 0.000 1.142 62 L HN 0.020 nan 8.230 nan 0.000 0.473 63 R N 5.264 125.846 120.500 0.137 0.000 2.220 63 R HA 0.278 4.618 4.340 -0.000 0.000 0.340 63 R C 0.203 176.677 176.300 0.290 0.000 1.076 63 R CA 0.005 56.237 56.100 0.221 0.000 0.920 63 R CB 0.451 30.859 30.300 0.179 0.000 1.062 63 R HN 0.625 nan 8.270 nan 0.000 0.469 64 L N 1.431 122.839 121.223 0.309 0.000 3.217 64 L HA 0.327 4.667 4.340 -0.000 0.000 0.288 64 L C -0.218 176.639 176.870 -0.021 0.000 1.202 64 L CA -0.370 54.601 54.840 0.218 0.000 1.027 64 L CB 0.473 42.441 42.059 -0.151 0.000 1.427 64 L HN 0.471 nan 8.230 nan 0.000 0.600 65 W N 1.651 123.032 121.300 0.135 0.000 2.606 65 W HA 0.366 5.026 4.660 -0.000 0.000 0.332 65 W C -0.035 176.435 176.519 -0.082 0.000 1.052 65 W CA -0.746 56.611 57.345 0.019 0.000 1.223 65 W CB 1.327 30.831 29.460 0.074 0.000 1.383 65 W HN -0.029 nan 8.180 nan 0.000 0.524 66 N N 1.647 120.368 118.700 0.034 0.000 2.297 66 N HA -0.088 4.652 4.740 -0.000 0.000 0.232 66 N C 0.115 175.650 175.510 0.041 0.000 1.311 66 N CA 0.440 53.456 53.050 -0.055 0.000 0.897 66 N CB 0.477 38.895 38.487 -0.116 0.000 1.137 66 N HN 0.351 nan 8.380 nan 0.000 0.449 67 N N 0.140 118.840 118.700 -0.001 0.000 2.451 67 N HA 0.007 4.746 4.740 -0.000 0.000 0.271 67 N C -1.297 174.208 175.510 -0.008 0.000 1.410 67 N CA -0.194 52.858 53.050 0.005 0.000 0.884 67 N CB -0.110 38.381 38.487 0.007 0.000 1.332 67 N HN 0.428 nan 8.380 nan 0.000 0.498 68 D N 0.416 120.811 120.400 -0.009 0.000 2.697 68 D HA -0.238 4.402 4.640 -0.000 0.000 0.238 68 D C 0.093 176.384 176.300 -0.015 0.000 1.152 68 D CA 1.810 55.803 54.000 -0.011 0.000 0.666 68 D CB -1.268 39.527 40.800 -0.008 0.000 1.037 68 D HN 0.813 nan 8.370 nan 0.000 0.423 69 N N -2.160 116.527 118.700 -0.022 0.000 2.648 69 N HA -0.059 4.680 4.740 -0.000 0.000 0.390 69 N C -0.675 174.817 175.510 -0.029 0.000 0.724 69 N CA 0.064 53.102 53.050 -0.020 0.000 2.124 69 N CB -0.835 37.645 38.487 -0.011 0.000 1.023 69 N HN 0.209 nan 8.380 nan 0.000 1.975 70 K N 1.266 121.653 120.400 -0.022 0.000 2.295 70 K HA 0.431 4.751 4.320 -0.000 0.000 0.270 70 K C 0.323 176.883 176.600 -0.067 0.000 1.011 70 K CA 0.449 56.723 56.287 -0.021 0.000 0.953 70 K CB 0.158 32.663 32.500 0.009 0.000 0.956 70 K HN 0.505 nan 8.250 nan 0.000 0.477 71 T N -2.432 112.050 114.554 -0.119 0.000 2.881 71 T HA 0.453 4.803 4.350 -0.000 0.000 0.278 71 T C -0.087 174.492 174.700 -0.201 0.000 0.982 71 T CA -0.041 61.853 62.100 -0.343 0.000 0.989 71 T CB -0.006 68.506 68.868 -0.592 0.000 1.058 71 T HN 1.024 nan 8.240 nan 0.000 0.529 72 W N 0.423 121.743 121.300 0.032 0.000 7.193 72 W HA -0.144 4.516 4.660 -0.000 0.000 0.423 72 W C 0.350 176.896 176.519 0.045 0.000 1.702 72 W CA 0.677 58.039 57.345 0.028 0.000 1.167 72 W CB -1.632 27.831 29.460 0.005 0.000 2.934 72 W HN 0.962 nan 8.180 nan 0.000 1.576 73 D N -0.199 120.315 120.400 0.191 0.000 2.753 73 D HA 0.037 4.677 4.640 -0.000 0.000 0.291 73 D C 0.942 177.325 176.300 0.139 0.000 1.075 73 D CA 0.896 54.978 54.000 0.137 0.000 0.946 73 D CB 0.413 41.257 40.800 0.074 0.000 1.376 73 D HN -0.212 nan 8.370 nan 0.000 0.482 74 K N 0.959 121.468 120.400 0.182 0.000 2.166 74 K HA 0.430 4.750 4.320 -0.000 0.000 0.245 74 K C -0.140 176.630 176.600 0.283 0.000 0.967 74 K CA -0.708 55.669 56.287 0.150 0.000 0.863 74 K CB 1.403 33.932 32.500 0.049 0.000 1.107 74 K HN 0.257 nan 8.250 nan 0.000 0.436 75 N N -2.006 116.791 118.700 0.161 0.000 2.592 75 N HA 0.194 4.934 4.740 -0.000 0.000 0.292 75 N C 0.934 176.460 175.510 0.025 0.000 1.260 75 N CA -0.676 52.517 53.050 0.238 0.000 0.910 75 N CB -0.149 38.417 38.487 0.133 0.000 1.257 75 N HN 0.100 nan 8.380 nan 0.000 0.569 76 V N -2.443 117.546 119.914 0.124 0.000 2.282 76 V HA -0.207 3.913 4.120 -0.000 0.000 0.249 76 V C 2.799 178.784 176.094 -0.182 0.000 1.057 76 V CA 2.852 65.136 62.300 -0.028 0.000 1.032 76 V CB -2.179 29.772 31.823 0.213 0.000 0.645 76 V HN 0.870 nan 8.190 nan 0.000 0.447 77 K N 0.418 120.641 120.400 -0.296 0.000 2.026 77 K HA -0.262 4.058 4.320 -0.000 0.000 0.208 77 K C 1.871 178.304 176.600 -0.278 0.000 1.048 77 K CA 1.972 57.972 56.287 -0.478 0.000 0.929 77 K CB -1.280 30.900 32.500 -0.534 0.000 0.713 77 K HN 0.635 nan 8.250 nan 0.000 0.439 78 D N 0.382 120.643 120.400 -0.231 0.000 2.116 78 D HA -0.106 4.534 4.640 -0.000 0.000 0.193 78 D C 1.533 177.665 176.300 -0.280 0.000 0.998 78 D CA 1.552 55.431 54.000 -0.202 0.000 0.836 78 D CB 0.024 40.735 40.800 -0.149 0.000 0.951 78 D HN 0.460 nan 8.370 nan 0.000 0.449 79 L N 0.012 120.958 121.223 -0.461 0.000 2.741 79 L HA 0.160 4.500 4.340 -0.000 0.000 0.237 79 L C 0.223 176.624 176.870 -0.781 0.000 1.178 79 L CA -0.274 54.129 54.840 -0.729 0.000 0.973 79 L CB -0.349 40.984 42.059 -1.210 0.000 1.255 79 L HN -0.100 nan 8.230 nan 0.000 0.498 80 N N -0.112 118.368 118.700 -0.366 0.000 2.740 80 N HA -0.250 4.490 4.740 -0.000 0.000 0.248 80 N C -0.955 174.588 175.510 0.055 0.000 1.062 80 N CA 0.554 53.551 53.050 -0.088 0.000 0.704 80 N CB -0.992 37.447 38.487 -0.079 0.000 0.968 80 N HN 0.192 nan 8.380 nan 0.000 0.547 81 Y N 0.220 120.499 120.300 -0.035 0.000 2.457 81 Y HA 0.487 5.037 4.550 -0.000 0.000 0.333 81 Y C 1.148 177.085 175.900 0.062 0.000 1.119 81 Y CA -1.293 56.766 58.100 -0.069 0.000 1.143 81 Y CB 1.041 39.335 38.460 -0.277 0.000 1.230 81 Y HN 0.107 nan 8.280 nan 0.000 0.469 82 E N 1.152 121.452 120.200 0.168 0.000 2.342 82 E HA 0.541 4.891 4.350 -0.000 0.000 0.257 82 E C -1.356 175.296 176.600 0.087 0.000 1.150 82 E CA -0.535 55.904 56.400 0.065 0.000 0.926 82 E CB 0.736 30.425 29.700 -0.018 0.000 1.074 82 E HN 0.281 nan 8.360 nan 0.000 0.449 83 L N 1.454 122.677 121.223 -0.000 0.000 2.385 83 L HA 0.378 4.718 4.340 -0.000 0.000 0.273 83 L C -1.358 175.423 176.870 -0.148 0.000 0.990 83 L CA -0.592 54.210 54.840 -0.063 0.000 0.821 83 L CB 1.388 43.365 42.059 -0.138 0.000 1.279 83 L HN 0.325 nan 8.230 nan 0.000 0.412 84 L N 4.764 125.897 121.223 -0.150 0.000 2.287 84 L HA 0.634 4.974 4.340 -0.000 0.000 0.287 84 L C -0.922 175.809 176.870 -0.231 0.000 1.022 84 L CA -0.163 54.574 54.840 -0.171 0.000 0.814 84 L CB 0.926 42.897 42.059 -0.146 0.000 1.217 84 L HN 0.310 nan 8.230 nan 0.000 0.420 85 I N 6.417 126.859 120.570 -0.213 0.000 2.378 85 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 85 I C -0.500 175.611 176.117 -0.011 0.000 0.992 85 I CA -0.678 60.510 61.300 -0.187 0.000 1.154 85 I CB 1.520 39.349 38.000 -0.284 0.000 1.315 85 I HN 0.222 nan 8.210 nan 0.000 0.448 86 V N 4.269 124.158 119.914 -0.043 0.000 2.577 86 V HA 0.306 4.426 4.120 -0.000 0.000 0.303 86 V C 0.300 176.469 176.094 0.123 0.000 1.042 86 V CA -0.709 61.584 62.300 -0.011 0.000 0.872 86 V CB 2.052 33.696 31.823 -0.298 0.000 0.998 86 V HN 0.861 nan 8.190 nan 0.000 0.423 87 S N 4.064 119.845 115.700 0.135 0.000 2.528 87 S HA 0.285 4.755 4.470 -0.000 0.000 0.277 87 S C -0.175 174.456 174.600 0.052 0.000 1.297 87 S CA -0.194 58.090 58.200 0.141 0.000 1.052 87 S CB 0.431 63.606 63.200 -0.042 0.000 0.917 87 S HN 0.697 nan 8.310 nan 0.000 0.492 88 Q N 4.590 124.472 119.800 0.137 0.000 3.300 88 Q HA 0.158 4.498 4.340 -0.000 0.000 0.271 88 Q C 0.307 176.329 176.000 0.037 0.000 0.926 88 Q CA -0.320 55.508 55.803 0.041 0.000 0.788 88 Q CB 0.524 29.351 28.738 0.148 0.000 1.385 88 Q HN 0.930 nan 8.270 nan 0.000 0.424 89 F N 0.019 119.992 119.950 0.039 0.000 2.250 89 F HA -0.164 4.364 4.527 0.000 0.000 0.301 89 F C 1.697 177.563 175.800 0.110 0.000 1.077 89 F CA 1.647 59.714 58.000 0.112 0.000 1.348 89 F CB -0.913 38.063 39.000 -0.039 0.000 1.040 89 F HN 0.201 nan 8.300 nan 0.000 0.509 90 T N -0.686 113.435 114.554 -0.723 0.000 2.946 90 T HA -0.118 4.231 4.350 -0.000 0.000 0.271 90 T C 1.774 176.517 174.700 0.071 0.000 1.104 90 T CA 1.251 63.136 62.100 -0.358 0.000 1.114 90 T CB -1.006 67.591 68.868 -0.452 0.000 0.867 90 T HN 0.521 nan 8.240 nan 0.000 0.513 91 L N -0.710 120.485 121.223 -0.046 0.000 2.549 91 L HA 0.125 4.464 4.340 -0.000 0.000 0.230 91 L C 1.006 177.678 176.870 -0.331 0.000 1.162 91 L CA 0.838 55.562 54.840 -0.193 0.000 0.834 91 L CB -0.436 41.454 42.059 -0.282 0.000 0.947 91 L HN 0.278 nan 8.230 nan 0.000 0.452 92 F N -0.987 119.114 119.950 0.253 0.000 2.654 92 F HA 0.276 4.803 4.527 0.000 0.000 0.303 92 F C 1.594 177.552 175.800 0.264 0.000 1.099 92 F CA -0.647 57.501 58.000 0.246 0.000 1.270 92 F CB 0.122 39.257 39.000 0.225 0.000 1.024 92 F HN -0.141 nan 8.300 nan 0.000 0.548 93 G N 1.330 110.378 108.800 0.413 0.000 2.588 93 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.297 93 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.297 93 G C 0.028 174.913 174.900 -0.025 0.000 0.874 93 G CA -0.384 44.718 45.100 0.005 0.000 1.607 93 G HN 0.373 nan 8.290 nan 0.000 0.486 94 N N 1.363 120.049 118.700 -0.023 0.000 2.359 94 N HA 0.069 4.809 4.740 -0.000 0.000 0.261 94 N C 1.363 176.835 175.510 -0.062 0.000 1.267 94 N CA 0.920 53.961 53.050 -0.015 0.000 0.864 94 N CB 0.674 39.171 38.487 0.016 0.000 1.063 94 N HN 0.288 nan 8.380 nan 0.000 0.474 95 T N -0.209 114.321 114.554 -0.040 0.000 3.091 95 T HA 0.218 4.568 4.350 -0.000 0.000 0.277 95 T C 0.953 175.636 174.700 -0.028 0.000 0.996 95 T CA -0.358 61.715 62.100 -0.045 0.000 0.897 95 T CB -0.011 68.830 68.868 -0.044 0.000 1.109 95 T HN 0.442 nan 8.240 nan 0.000 0.534 96 K N 1.615 122.005 120.400 -0.016 0.000 2.097 96 K HA 0.062 4.382 4.320 -0.000 0.000 0.205 96 K C 2.796 179.391 176.600 -0.007 0.000 1.050 96 K CA 1.524 57.807 56.287 -0.007 0.000 0.938 96 K CB -0.346 32.157 32.500 0.005 0.000 0.718 96 K HN 0.483 nan 8.250 nan 0.000 0.442 97 K N 1.377 121.771 120.400 -0.010 0.000 1.965 97 K HA 0.010 4.330 4.320 -0.000 0.000 0.214 97 K C 1.297 177.889 176.600 -0.014 0.000 1.046 97 K CA 1.723 58.004 56.287 -0.009 0.000 0.944 97 K CB -1.026 31.468 32.500 -0.012 0.000 0.726 97 K HN 0.421 nan 8.250 nan 0.000 0.441 98 G N -1.804 106.983 108.800 -0.022 0.000 2.753 98 G HA2 0.325 4.285 3.960 -0.000 0.000 0.303 98 G HA3 0.325 4.285 3.960 -0.000 0.000 0.303 98 G C -0.768 174.117 174.900 -0.025 0.000 1.242 98 G CA 0.023 45.111 45.100 -0.020 0.000 0.810 98 G HN 0.201 nan 8.290 nan 0.000 0.515 99 N N 1.087 119.775 118.700 -0.019 0.000 2.362 99 N HA 0.311 5.051 4.740 -0.000 0.000 0.211 99 N C 0.228 175.728 175.510 -0.017 0.000 1.170 99 N CA 0.648 53.687 53.050 -0.018 0.000 0.828 99 N CB 0.465 38.945 38.487 -0.011 0.000 1.034 99 N HN 0.754 nan 8.380 nan 0.000 0.475 100 K N 1.302 121.685 120.400 -0.029 0.000 2.507 100 K HA 0.441 4.761 4.320 -0.000 0.000 0.252 100 K C -2.884 173.664 176.600 -0.088 0.000 0.943 100 K CA -1.572 54.696 56.287 -0.032 0.000 0.808 100 K CB 1.301 33.791 32.500 -0.018 0.000 1.142 100 K HN -0.080 nan 8.250 nan 0.000 0.426 101 P HA 0.316 nan 4.420 nan 0.000 0.280 101 P C -1.278 175.648 177.300 -0.623 0.000 1.244 101 P CA -0.037 62.860 63.100 -0.338 0.000 0.784 101 P CB 0.958 32.465 31.700 -0.321 0.000 0.913 102 D N 2.094 122.153 120.400 -0.568 0.000 2.502 102 D HA 0.183 4.823 4.640 -0.000 0.000 0.249 102 D C -0.652 175.399 176.300 -0.416 0.000 1.092 102 D CA -0.615 53.101 54.000 -0.473 0.000 0.839 102 D CB 1.103 41.829 40.800 -0.125 0.000 1.264 102 D HN 0.168 nan 8.370 nan 0.000 0.511 103 F N 0.642 120.704 119.950 0.187 0.000 2.639 103 F HA 0.092 4.619 4.527 -0.000 0.000 0.300 103 F C 1.989 177.852 175.800 0.105 0.000 1.109 103 F CA -0.633 57.493 58.000 0.210 0.000 1.335 103 F CB -0.498 38.707 39.000 0.340 0.000 1.014 103 F HN 0.534 nan 8.300 nan 0.000 0.537 104 H N 0.717 119.857 119.070 0.117 0.000 2.518 104 H HA -0.133 4.423 4.556 -0.000 0.000 0.294 104 H C 1.385 176.702 175.328 -0.017 0.000 1.083 104 H CA 1.615 57.690 56.048 0.045 0.000 1.264 104 H CB 0.070 29.844 29.762 0.020 0.000 1.370 104 H HN 0.164 nan 8.280 nan 0.000 0.560 105 L N 0.157 121.169 121.223 -0.352 0.000 2.592 105 L HA 0.418 4.757 4.340 -0.000 0.000 0.227 105 L C 1.142 177.582 176.870 -0.716 0.000 1.127 105 L CA 0.511 55.030 54.840 -0.536 0.000 0.884 105 L CB -1.567 40.301 42.059 -0.319 0.000 1.065 105 L HN 0.419 nan 8.230 nan 0.000 0.457 106 A N 0.298 122.877 122.820 -0.402 0.000 2.295 106 A HA 0.418 4.738 4.320 -0.000 0.000 0.318 106 A C 0.289 177.715 177.584 -0.263 0.000 1.134 106 A CA -0.518 51.233 52.037 -0.476 0.000 0.827 106 A CB 0.758 19.741 19.000 -0.028 0.000 1.136 106 A HN 0.149 nan 8.150 nan 0.000 0.493 107 K N 1.442 121.727 120.400 -0.192 0.000 2.368 107 K HA 0.051 4.371 4.320 -0.000 0.000 0.282 107 K C 0.517 177.117 176.600 0.000 0.000 1.035 107 K CA -0.186 56.070 56.287 -0.053 0.000 0.973 107 K CB 0.442 32.969 32.500 0.044 0.000 0.957 107 K HN 0.762 nan 8.250 nan 0.000 0.474 108 E N 5.937 126.131 120.200 -0.011 0.000 2.568 108 E HA -0.097 4.253 4.350 -0.000 0.000 0.262 108 E C -1.749 174.877 176.600 0.044 0.000 0.961 108 E CA -0.885 55.512 56.400 -0.004 0.000 0.945 108 E CB 0.698 30.395 29.700 -0.005 0.000 0.924 108 E HN 0.473 nan 8.360 nan 0.000 0.467 109 P HA -0.224 nan 4.420 nan 0.000 0.220 109 P C 0.686 178.087 177.300 0.168 0.000 1.155 109 P CA 2.000 65.184 63.100 0.139 0.000 0.880 109 P CB 0.077 31.807 31.700 0.051 0.000 0.790 110 N N -1.407 117.337 118.700 0.073 0.000 2.300 110 N HA -0.087 4.652 4.740 -0.000 0.000 0.179 110 N C 1.727 177.239 175.510 0.004 0.000 1.016 110 N CA 0.548 53.619 53.050 0.035 0.000 0.876 110 N CB -0.095 38.403 38.487 0.019 0.000 0.979 110 N HN 0.292 nan 8.380 nan 0.000 0.432 111 E N 0.767 120.973 120.200 0.010 0.000 2.122 111 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 111 E C 1.935 178.549 176.600 0.023 0.000 0.977 111 E CA 0.319 56.712 56.400 -0.011 0.000 0.820 111 E CB 0.087 29.767 29.700 -0.034 0.000 0.770 111 E HN 0.283 nan 8.360 nan 0.000 0.462 112 A N 1.189 124.063 122.820 0.090 0.000 1.972 112 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 112 A C 2.112 179.728 177.584 0.052 0.000 1.169 112 A CA 0.855 53.019 52.037 0.211 0.000 0.635 112 A CB -0.445 18.760 19.000 0.342 0.000 0.810 112 A HN 0.256 nan 8.150 nan 0.000 0.446 113 L N 0.128 121.181 121.223 -0.283 0.000 2.079 113 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 113 L C 2.100 178.835 176.870 -0.226 0.000 1.081 113 L CA 1.849 56.230 54.840 -0.766 0.000 0.752 113 L CB -0.456 41.215 42.059 -0.648 0.000 0.896 113 L HN 0.454 nan 8.230 nan 0.000 0.433 114 I N -1.871 118.675 120.570 -0.039 0.000 2.252 114 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 114 I C 2.367 178.627 176.117 0.239 0.000 1.102 114 I CA 1.444 62.785 61.300 0.068 0.000 1.385 114 I CB -0.543 37.481 38.000 0.040 0.000 1.064 114 I HN 0.191 nan 8.210 nan 0.000 0.414 115 F N 0.460 120.461 119.950 0.084 0.000 2.075 115 F HA -0.337 4.190 4.527 -0.000 0.000 0.297 115 F C 2.769 178.698 175.800 0.214 0.000 1.113 115 F CA 1.365 59.474 58.000 0.180 0.000 1.218 115 F CB -0.230 38.886 39.000 0.194 0.000 0.984 115 F HN 0.028 nan 8.300 nan 0.000 0.472 116 Y N 1.627 122.044 120.300 0.196 0.000 2.081 116 Y HA -0.370 4.180 4.550 -0.000 0.000 0.280 116 Y C 2.304 178.267 175.900 0.105 0.000 1.163 116 Y CA 2.240 60.414 58.100 0.124 0.000 1.135 116 Y CB -0.892 37.624 38.460 0.094 0.000 0.970 116 Y HN 0.008 nan 8.280 nan 0.000 0.498 117 N N 0.345 119.154 118.700 0.181 0.000 2.223 117 N HA -0.197 4.543 4.740 -0.000 0.000 0.185 117 N C 2.063 177.618 175.510 0.075 0.000 1.016 117 N CA 2.001 55.105 53.050 0.090 0.000 0.863 117 N CB -0.447 38.109 38.487 0.115 0.000 0.983 117 N HN 0.598 nan 8.380 nan 0.000 0.429 118 K N 1.659 122.152 120.400 0.156 0.000 2.002 118 K HA -0.018 4.302 4.320 -0.000 0.000 0.209 118 K C 2.144 178.902 176.600 0.264 0.000 1.048 118 K CA 1.174 57.592 56.287 0.218 0.000 0.930 118 K CB -1.155 31.545 32.500 0.334 0.000 0.714 118 K HN 0.152 nan 8.250 nan 0.000 0.438 119 I N 0.802 121.474 120.570 0.170 0.000 2.151 119 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 119 I C 2.382 178.551 176.117 0.087 0.000 1.080 119 I CA 1.190 62.495 61.300 0.009 0.000 1.339 119 I CB -0.391 37.538 38.000 -0.119 0.000 1.039 119 I HN 0.238 nan 8.210 nan 0.000 0.409 120 I N 0.576 121.147 120.570 0.002 0.000 2.208 120 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 120 I C 2.163 178.338 176.117 0.096 0.000 1.097 120 I CA 1.715 63.023 61.300 0.013 0.000 1.363 120 I CB -1.432 36.473 38.000 -0.159 0.000 1.051 120 I HN 0.262 nan 8.210 nan 0.000 0.413 121 D N 0.483 120.934 120.400 0.086 0.000 2.117 121 D HA -0.200 4.439 4.640 -0.000 0.000 0.197 121 D C 2.123 178.494 176.300 0.118 0.000 0.987 121 D CA 1.084 55.139 54.000 0.092 0.000 0.829 121 D CB -0.086 40.762 40.800 0.079 0.000 0.961 121 D HN 0.270 nan 8.370 nan 0.000 0.460 122 E N -0.817 119.473 120.200 0.149 0.000 2.435 122 E HA -0.023 4.327 4.350 -0.000 0.000 0.195 122 E C 1.486 178.087 176.600 0.001 0.000 1.029 122 E CA 0.208 56.677 56.400 0.116 0.000 0.865 122 E CB -0.201 29.645 29.700 0.243 0.000 0.833 122 E HN 0.134 nan 8.360 nan 0.000 0.510 123 F N 0.914 120.872 119.950 0.014 0.000 2.118 123 F HA 0.070 4.597 4.527 -0.000 0.000 0.293 123 F C 2.000 177.829 175.800 0.049 0.000 1.102 123 F CA 1.189 59.196 58.000 0.012 0.000 1.247 123 F CB -0.122 38.861 39.000 -0.027 0.000 1.017 123 F HN -0.049 nan 8.300 nan 0.000 0.475 124 K N 0.380 120.920 120.400 0.233 0.000 2.074 124 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 124 K C 2.388 179.061 176.600 0.122 0.000 1.048 124 K CA 2.081 58.445 56.287 0.128 0.000 0.926 124 K CB -0.443 32.100 32.500 0.072 0.000 0.713 124 K HN 0.254 nan 8.250 nan 0.000 0.444 125 K N 1.473 121.939 120.400 0.112 0.000 2.001 125 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 125 K C 1.915 178.572 176.600 0.095 0.000 1.048 125 K CA 1.703 58.043 56.287 0.088 0.000 0.932 125 K CB -0.881 31.666 32.500 0.078 0.000 0.715 125 K HN 0.324 nan 8.250 nan 0.000 0.437 126 Q N -2.216 117.640 119.800 0.092 0.000 2.369 126 Q HA -0.003 4.337 4.340 -0.000 0.000 0.206 126 Q C 1.412 177.497 176.000 0.142 0.000 0.963 126 Q CA 0.985 56.831 55.803 0.073 0.000 0.894 126 Q CB -0.002 28.736 28.738 -0.000 0.000 0.965 126 Q HN 0.712 nan 8.270 nan 0.000 0.475 127 Y N 0.161 120.496 120.300 0.059 0.000 2.954 127 Y HA 0.310 4.860 4.550 -0.000 0.000 0.144 127 Y C -0.429 175.495 175.900 0.040 0.000 0.882 127 Y CA -0.216 57.919 58.100 0.057 0.000 1.796 127 Y CB 0.620 39.135 38.460 0.092 0.000 1.228 127 Y HN -0.023 nan 8.280 nan 0.000 0.369 128 N N 0.784 119.586 118.700 0.170 0.000 2.718 128 N HA 0.066 4.806 4.740 -0.000 0.000 0.260 128 N C -0.316 175.103 175.510 -0.151 0.000 1.089 128 N CA 0.320 53.346 53.050 -0.040 0.000 1.021 128 N CB 0.511 38.934 38.487 -0.107 0.000 1.618 128 N HN 0.547 nan 8.380 nan 0.000 0.554 129 D N 2.225 122.589 120.400 -0.060 0.000 2.228 129 D HA -0.264 4.376 4.640 -0.000 0.000 0.203 129 D C 0.650 176.891 176.300 -0.099 0.000 0.988 129 D CA 1.762 55.728 54.000 -0.057 0.000 0.864 129 D CB 0.131 40.919 40.800 -0.020 0.000 0.928 129 D HN 0.796 nan 8.370 nan 0.000 0.469 130 D N -0.384 119.940 120.400 -0.126 0.000 2.323 130 D HA -0.084 4.556 4.640 -0.000 0.000 0.209 130 D C 1.296 177.482 176.300 -0.189 0.000 0.973 130 D CA 0.544 54.469 54.000 -0.126 0.000 0.874 130 D CB 0.128 40.873 40.800 -0.093 0.000 0.930 130 D HN -0.068 nan 8.370 nan 0.000 0.521 131 K N 0.344 120.540 120.400 -0.341 0.000 2.437 131 K HA 0.193 4.513 4.320 -0.000 0.000 0.205 131 K C -0.261 176.132 176.600 -0.344 0.000 1.026 131 K CA -0.167 55.859 56.287 -0.434 0.000 1.153 131 K CB 1.194 33.167 32.500 -0.877 0.000 0.863 131 K HN 0.320 nan 8.250 nan 0.000 0.502 132 I N 2.109 122.539 120.570 -0.234 0.000 2.439 132 I HA 0.266 4.436 4.170 -0.000 0.000 0.285 132 I C -0.032 176.010 176.117 -0.126 0.000 1.021 132 I CA -0.754 60.441 61.300 -0.175 0.000 1.091 132 I CB 1.619 39.539 38.000 -0.133 0.000 1.242 132 I HN -0.244 nan 8.210 nan 0.000 0.439 133 K N 6.487 126.815 120.400 -0.122 0.000 2.211 133 K HA 0.806 5.126 4.320 -0.000 0.000 0.237 133 K C -0.345 176.214 176.600 -0.069 0.000 1.002 133 K CA -0.649 55.590 56.287 -0.080 0.000 0.885 133 K CB 2.716 35.174 32.500 -0.070 0.000 1.136 133 K HN 0.691 nan 8.250 nan 0.000 0.448 134 I N -3.988 116.574 120.570 -0.013 0.000 3.279 134 I HA 0.767 4.937 4.170 -0.000 0.000 0.315 134 I C -0.056 176.097 176.117 0.061 0.000 1.225 134 I CA -1.021 60.315 61.300 0.060 0.000 0.947 134 I CB 2.140 40.228 38.000 0.147 0.000 1.293 134 I HN 0.513 nan 8.210 nan 0.000 0.468 135 G N 0.639 109.500 108.800 0.102 0.000 3.013 135 G HA2 0.501 4.461 3.960 -0.000 0.000 0.278 135 G HA3 0.501 4.461 3.960 -0.000 0.000 0.278 135 G C -1.159 173.774 174.900 0.055 0.000 1.353 135 G CA -0.912 44.211 45.100 0.038 0.000 1.043 135 G HN 0.465 nan 8.290 nan 0.000 0.523 136 K N 1.298 121.705 120.400 0.012 0.000 2.228 136 K HA 0.100 4.420 4.320 -0.000 0.000 0.284 136 K C 0.866 177.459 176.600 -0.012 0.000 1.088 136 K CA -0.535 55.769 56.287 0.027 0.000 0.941 136 K CB 0.320 32.833 32.500 0.021 0.000 1.158 136 K HN 0.482 nan 8.250 nan 0.000 0.438 137 F N 2.506 122.351 119.950 -0.176 0.000 2.053 137 F HA -0.329 4.198 4.527 -0.000 0.000 0.295 137 F C 1.725 177.426 175.800 -0.165 0.000 1.102 137 F CA 2.576 60.377 58.000 -0.332 0.000 1.225 137 F CB -0.189 38.548 39.000 -0.437 0.000 0.961 137 F HN 0.549 nan 8.300 nan 0.000 0.495 138 G N -0.040 108.698 108.800 -0.103 0.000 2.777 138 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.211 138 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.211 138 G C 0.499 175.331 174.900 -0.114 0.000 1.149 138 G CA -0.108 44.885 45.100 -0.179 0.000 0.785 138 G HN 0.290 nan 8.290 nan 0.000 0.536 139 N N -0.388 118.269 118.700 -0.071 0.000 2.493 139 N HA 0.180 4.920 4.740 -0.000 0.000 0.275 139 N C -0.936 174.570 175.510 -0.006 0.000 1.186 139 N CA -0.583 52.464 53.050 -0.006 0.000 0.978 139 N CB 1.024 39.519 38.487 0.014 0.000 1.184 139 N HN 0.154 nan 8.380 nan 0.000 0.487 140 Y N 1.030 121.313 120.300 -0.028 0.000 2.442 140 Y HA 0.192 4.741 4.550 -0.000 0.000 0.330 140 Y C -0.301 175.589 175.900 -0.017 0.000 1.129 140 Y CA 0.261 58.348 58.100 -0.022 0.000 1.365 140 Y CB 0.372 38.825 38.460 -0.011 0.000 1.233 140 Y HN 0.380 nan 8.280 nan 0.000 0.529 141 M N 5.183 124.168 119.600 -1.025 0.000 2.602 141 M HA 0.283 4.763 4.480 -0.000 0.000 0.312 141 M C -1.220 174.503 176.300 -0.961 0.000 1.181 141 M CA -0.730 54.112 55.300 -0.763 0.000 0.910 141 M CB 2.082 34.466 32.600 -0.360 0.000 1.723 141 M HN 0.737 nan 8.290 nan 0.000 0.459 142 N N 1.787 120.242 118.700 -0.407 0.000 2.417 142 N HA 0.654 5.394 4.740 -0.000 0.000 0.274 142 N C -1.841 173.613 175.510 -0.093 0.000 0.987 142 N CA -0.371 52.585 53.050 -0.158 0.000 0.912 142 N CB 1.043 39.542 38.487 0.021 0.000 1.177 142 N HN 0.517 nan 8.380 nan 0.000 0.490 143 I N 1.849 122.386 120.570 -0.054 0.000 2.439 143 I HA 0.289 4.459 4.170 -0.000 0.000 0.285 143 I C -0.955 175.168 176.117 0.010 0.000 1.021 143 I CA -0.883 60.404 61.300 -0.022 0.000 1.091 143 I CB 1.752 39.746 38.000 -0.010 0.000 1.242 143 I HN 0.331 nan 8.210 nan 0.000 0.439 144 D N 6.450 126.853 120.400 0.005 0.000 2.317 144 D HA 0.403 5.043 4.640 -0.000 0.000 0.234 144 D C -0.548 175.760 176.300 0.014 0.000 1.112 144 D CA -0.021 53.986 54.000 0.012 0.000 0.840 144 D CB 2.373 43.178 40.800 0.008 0.000 1.078 144 D HN 0.065 nan 8.370 nan 0.000 0.486 145 V N 2.321 122.250 119.914 0.026 0.000 2.487 145 V HA 0.273 4.393 4.120 -0.000 0.000 0.298 145 V C 0.435 176.544 176.094 0.024 0.000 1.028 145 V CA -0.761 61.558 62.300 0.031 0.000 0.860 145 V CB 2.044 33.906 31.823 0.066 0.000 0.991 145 V HN 0.418 nan 8.190 nan 0.000 0.427 146 T N 4.619 119.183 114.554 0.016 0.000 3.176 146 T HA 0.185 4.535 4.350 -0.000 0.000 0.301 146 T C 0.423 175.134 174.700 0.018 0.000 1.115 146 T CA -0.183 61.925 62.100 0.013 0.000 1.027 146 T CB -0.747 68.125 68.868 0.006 0.000 1.063 146 T HN 0.572 nan 8.240 nan 0.000 0.669 147 N N 3.421 122.134 118.700 0.020 0.000 2.440 147 N HA -0.016 4.724 4.740 -0.000 0.000 0.265 147 N C -0.344 175.173 175.510 0.012 0.000 1.239 147 N CA 0.226 53.288 53.050 0.019 0.000 0.909 147 N CB 0.739 39.236 38.487 0.017 0.000 1.066 147 N HN 0.545 nan 8.380 nan 0.000 0.474 148 D N 1.771 122.176 120.400 0.008 0.000 2.485 148 D HA 0.421 5.061 4.640 -0.000 0.000 0.229 148 D C 0.837 177.130 176.300 -0.011 0.000 1.101 148 D CA -0.194 53.809 54.000 0.004 0.000 0.906 148 D CB 0.017 40.830 40.800 0.021 0.000 1.019 148 D HN 0.718 nan 8.370 nan 0.000 0.516 149 G N 4.062 112.861 108.800 -0.001 0.000 3.532 149 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.196 149 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.196 149 G C -1.847 173.061 174.900 0.013 0.000 2.074 149 G CA -0.166 44.937 45.100 0.004 0.000 1.323 149 G HN 0.600 nan 8.290 nan 0.000 0.439 150 P HA 0.739 nan 4.420 nan 0.000 0.278 150 P C -0.975 176.340 177.300 0.025 0.000 1.258 150 P CA -0.439 62.668 63.100 0.011 0.000 0.811 150 P CB 2.003 33.708 31.700 0.007 0.000 1.063 151 V N 0.661 120.583 119.914 0.014 0.000 2.384 151 V HA 0.383 4.503 4.120 -0.000 0.000 0.287 151 V C -0.059 176.037 176.094 0.002 0.000 1.020 151 V CA -0.228 62.090 62.300 0.030 0.000 0.850 151 V CB 1.442 33.288 31.823 0.038 0.000 0.987 151 V HN 0.671 nan 8.190 nan 0.000 0.436 152 T N 6.319 120.872 114.554 -0.001 0.000 2.892 152 T HA 0.559 4.909 4.350 -0.000 0.000 0.311 152 T C -0.443 174.259 174.700 0.004 0.000 1.033 152 T CA -0.285 61.818 62.100 0.005 0.000 0.991 152 T CB 0.627 69.492 68.868 -0.004 0.000 0.981 152 T HN 0.291 nan 8.240 nan 0.000 0.457 153 I N 3.112 123.693 120.570 0.019 0.000 2.498 153 I HA 0.476 4.646 4.170 -0.000 0.000 0.301 153 I C -0.476 175.711 176.117 0.116 0.000 0.984 153 I CA -1.318 59.997 61.300 0.025 0.000 1.204 153 I CB 1.321 39.309 38.000 -0.019 0.000 1.362 153 I HN 0.682 nan 8.210 nan 0.000 0.471 154 Y N 5.781 126.062 120.300 -0.032 0.000 2.354 154 Y HA 0.667 5.217 4.550 -0.000 0.000 0.330 154 Y C -1.287 174.610 175.900 -0.005 0.000 1.011 154 Y CA -0.625 57.462 58.100 -0.020 0.000 1.099 154 Y CB 1.479 39.917 38.460 -0.037 0.000 1.179 154 Y HN 0.441 nan 8.280 nan 0.000 0.442 155 I N 5.533 125.730 120.570 -0.621 0.000 2.545 155 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 155 I C -1.322 174.396 176.117 -0.665 0.000 1.040 155 I CA -0.719 60.288 61.300 -0.488 0.000 1.068 155 I CB 2.014 39.939 38.000 -0.124 0.000 1.251 155 I HN 0.553 nan 8.210 nan 0.000 0.424 156 D N 3.621 123.731 120.400 -0.483 0.000 2.404 156 D HA 0.128 4.768 4.640 -0.000 0.000 0.267 156 D C 1.251 177.465 176.300 -0.142 0.000 1.194 156 D CA -0.320 53.504 54.000 -0.294 0.000 0.910 156 D CB 1.048 41.728 40.800 -0.200 0.000 1.090 156 D HN 0.701 nan 8.370 nan 0.000 0.511 157 T N 0.213 114.699 114.554 -0.113 0.000 2.701 157 T HA -0.335 4.014 4.350 -0.000 0.000 0.265 157 T C 1.319 175.984 174.700 -0.059 0.000 1.032 157 T CA 1.332 63.338 62.100 -0.158 0.000 1.158 157 T CB -0.978 67.847 68.868 -0.072 0.000 0.854 157 T HN 0.614 nan 8.240 nan 0.000 0.463 158 H N 2.086 121.083 119.070 -0.121 0.000 3.863 158 H HA 0.106 4.662 4.556 -0.000 0.000 0.253 158 H C -0.169 175.103 175.328 -0.094 0.000 0.982 158 H CA -0.261 55.724 56.048 -0.104 0.000 1.244 158 H CB -0.276 29.442 29.762 -0.073 0.000 1.304 158 H HN 0.539 nan 8.280 nan 0.000 0.786 159 D N 0.000 120.382 120.400 -0.030 0.000 6.856 159 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 159 D CA 0.000 53.968 54.000 -0.053 0.000 0.868 159 D CB 0.000 40.773 40.800 -0.046 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683