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 3kob_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 VTIYIDTHDI 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 0.000 176.367 176.300 0.112 0.000 1.140 1 M CA 0.000 55.424 55.300 0.207 0.000 0.988 1 M CB 0.000 32.691 32.600 0.151 0.000 1.302 2 R N 1.777 122.374 120.500 0.161 0.000 2.437 2 R HA 0.915 5.254 4.340 -0.001 0.000 0.310 2 R C -1.021 175.285 176.300 0.009 0.000 0.955 2 R CA -0.830 55.217 56.100 -0.089 0.000 0.851 2 R CB 2.477 32.567 30.300 -0.350 0.000 1.161 2 R HN 0.819 nan 8.270 nan 0.000 0.446 3 V N 3.709 123.588 119.914 -0.059 0.000 2.815 3 V HA 0.518 4.638 4.120 -0.001 0.000 0.314 3 V C -0.956 175.190 176.094 0.087 0.000 1.064 3 V CA -0.702 61.627 62.300 0.049 0.000 0.952 3 V CB 2.370 34.230 31.823 0.061 0.000 1.020 3 V HN 0.451 nan 8.190 nan 0.000 0.439 4 V N 7.167 127.198 119.914 0.195 0.000 2.349 4 V HA 0.470 4.590 4.120 -0.001 0.000 0.284 4 V C -0.053 176.172 176.094 0.218 0.000 1.014 4 V CA -0.375 62.063 62.300 0.230 0.000 0.826 4 V CB 1.257 33.210 31.823 0.217 0.000 1.009 4 V HN 0.691 nan 8.190 nan 0.000 0.431 5 I N 4.188 124.842 120.570 0.141 0.000 2.581 5 I HA 0.404 4.574 4.170 -0.001 0.000 0.288 5 I C 0.231 176.411 176.117 0.105 0.000 1.047 5 I CA 0.084 61.449 61.300 0.107 0.000 1.374 5 I CB 0.844 38.881 38.000 0.063 0.000 1.423 5 I HN 0.557 nan 8.210 nan 0.000 0.549 6 Q N 4.609 124.463 119.800 0.089 0.000 2.263 6 Q HA 0.362 4.701 4.340 -0.001 0.000 0.266 6 Q C -0.876 175.126 176.000 0.003 0.000 1.002 6 Q CA -0.829 55.010 55.803 0.060 0.000 0.790 6 Q CB 2.564 31.375 28.738 0.121 0.000 1.272 6 Q HN 0.478 nan 8.270 nan 0.000 0.435 7 R N 1.591 122.046 120.500 -0.076 0.000 2.491 7 R HA 0.428 4.767 4.340 -0.001 0.000 0.283 7 R C -0.531 175.731 176.300 -0.063 0.000 1.072 7 R CA -0.038 55.953 56.100 -0.181 0.000 1.048 7 R CB 0.606 30.669 30.300 -0.396 0.000 0.983 7 R HN 0.471 nan 8.270 nan 0.000 0.450 8 V N 0.864 120.790 119.914 0.020 0.000 3.049 8 V HA 0.391 4.510 4.120 -0.001 0.000 0.309 8 V C -0.221 175.911 176.094 0.062 0.000 1.148 8 V CA -0.831 61.494 62.300 0.041 0.000 0.990 8 V CB 2.138 33.984 31.823 0.038 0.000 1.039 8 V HN 0.926 nan 8.190 nan 0.000 0.430 9 K N 1.432 121.839 120.400 0.013 0.000 2.355 9 K HA 0.627 4.946 4.320 -0.001 0.000 0.198 9 K C 0.455 177.028 176.600 -0.045 0.000 1.039 9 K CA 0.739 57.011 56.287 -0.025 0.000 1.075 9 K CB 0.583 33.075 32.500 -0.014 0.000 0.870 9 K HN 1.361 nan 8.250 nan 0.000 0.540 10 G N -0.327 108.458 108.800 -0.025 0.000 2.441 10 G HA2 0.586 4.546 3.960 -0.001 0.000 0.294 10 G HA3 0.586 4.546 3.960 -0.001 0.000 0.294 10 G C -1.884 173.006 174.900 -0.017 0.000 1.393 10 G CA -0.320 44.763 45.100 -0.028 0.000 0.796 10 G HN 0.182 nan 8.290 nan 0.000 0.494 11 A N -0.404 122.403 122.820 -0.021 0.000 2.573 11 A HA 0.597 4.917 4.320 -0.001 0.000 0.312 11 A C -1.460 176.108 177.584 -0.026 0.000 1.041 11 A CA -0.459 51.565 52.037 -0.020 0.000 0.880 11 A CB 0.384 19.365 19.000 -0.031 0.000 1.249 11 A HN 1.123 nan 8.150 nan 0.000 0.385 12 I N 3.033 123.592 120.570 -0.018 0.000 2.420 12 I HA 0.350 4.520 4.170 -0.001 0.000 0.282 12 I C -0.430 175.675 176.117 -0.019 0.000 1.019 12 I CA -0.469 60.820 61.300 -0.018 0.000 1.130 12 I CB 1.548 39.542 38.000 -0.009 0.000 1.262 12 I HN 0.662 nan 8.210 nan 0.000 0.454 13 L N 6.724 127.930 121.223 -0.028 0.000 2.326 13 L HA 0.535 4.875 4.340 -0.001 0.000 0.278 13 L C 0.096 176.955 176.870 -0.018 0.000 1.092 13 L CA 0.344 55.165 54.840 -0.033 0.000 0.810 13 L CB 1.015 43.048 42.059 -0.042 0.000 1.153 13 L HN 0.763 nan 8.230 nan 0.000 0.439 14 S N 4.070 119.759 115.700 -0.017 0.000 2.543 14 S HA 0.688 5.157 4.470 -0.001 0.000 0.271 14 S C -0.775 173.836 174.600 0.018 0.000 1.148 14 S CA -0.673 57.530 58.200 0.006 0.000 0.914 14 S CB 1.363 64.575 63.200 0.019 0.000 1.096 14 S HN 0.641 nan 8.310 nan 0.000 0.471 15 V N 0.311 120.247 119.914 0.038 0.000 2.975 15 V HA 0.691 4.810 4.120 -0.001 0.000 0.318 15 V C 0.226 176.382 176.094 0.103 0.000 1.077 15 V CA -1.418 60.924 62.300 0.071 0.000 1.000 15 V CB 1.371 33.228 31.823 0.057 0.000 1.066 15 V HN 1.081 nan 8.190 nan 0.000 0.452 16 R N 1.536 122.125 120.500 0.149 0.000 2.351 16 R HA 0.461 4.801 4.340 -0.001 0.000 0.318 16 R C 0.419 176.760 176.300 0.068 0.000 1.055 16 R CA 0.483 56.649 56.100 0.110 0.000 0.968 16 R CB 0.247 30.613 30.300 0.109 0.000 0.974 16 R HN 1.036 nan 8.270 nan 0.000 0.439 17 K N 2.590 123.019 120.400 0.049 0.000 2.149 17 K HA 0.227 4.547 4.320 -0.001 0.000 0.245 17 K C 1.086 177.703 176.600 0.028 0.000 1.024 17 K CA 0.408 56.716 56.287 0.035 0.000 0.899 17 K CB -0.089 32.428 32.500 0.028 0.000 1.038 17 K HN 0.782 nan 8.250 nan 0.000 0.496 18 E N -0.098 120.116 120.200 0.024 0.000 3.735 18 E HA 0.055 4.404 4.350 -0.001 0.000 0.510 18 E C 1.236 177.844 176.600 0.014 0.000 0.698 18 E CA 1.288 57.699 56.400 0.019 0.000 3.264 18 E CB -1.386 28.325 29.700 0.017 0.000 1.354 18 E HN 1.396 nan 8.360 nan 0.000 0.441 19 N N -1.175 117.532 118.700 0.011 0.000 2.514 19 N HA 0.546 5.286 4.740 -0.001 0.000 0.277 19 N C -0.214 175.301 175.510 0.008 0.000 1.126 19 N CA 0.262 53.316 53.050 0.008 0.000 0.978 19 N CB 0.772 39.263 38.487 0.007 0.000 1.106 19 N HN 1.499 nan 8.380 nan 0.000 0.461 20 I N 0.287 120.861 120.570 0.006 0.000 2.418 20 I HA 0.798 4.968 4.170 -0.001 0.000 0.287 20 I C 1.174 177.293 176.117 0.004 0.000 1.008 20 I CA -0.856 60.447 61.300 0.006 0.000 1.104 20 I CB 1.187 39.191 38.000 0.006 0.000 1.264 20 I HN 0.974 nan 8.210 nan 0.000 0.438 21 G N 4.002 112.804 108.800 0.004 0.000 2.894 21 G HA2 0.511 4.470 3.960 -0.001 0.000 0.265 21 G HA3 0.511 4.470 3.960 -0.001 0.000 0.265 21 G C 0.921 175.822 174.900 0.002 0.000 0.735 21 G CA 1.621 46.722 45.100 0.003 0.000 2.064 21 G HN 2.335 nan 8.290 nan 0.000 0.590 22 E N -1.774 118.427 120.200 0.001 0.000 5.016 22 E HA -0.400 3.950 4.350 -0.001 0.000 0.207 22 E C 1.206 177.807 176.600 0.001 0.000 0.988 22 E CA 2.665 59.065 56.400 0.000 0.000 1.638 22 E CB -2.064 27.637 29.700 0.000 0.000 1.784 22 E HN 2.275 nan 8.360 nan 0.000 0.368 23 N N -2.479 116.223 118.700 0.002 0.000 2.776 23 N HA 0.676 5.415 4.740 -0.001 0.000 0.215 23 N C 0.322 175.834 175.510 0.003 0.000 1.347 23 N CA 1.333 54.385 53.050 0.002 0.000 1.323 23 N CB -1.002 37.486 38.487 0.002 0.000 1.547 23 N HN 2.085 nan 8.380 nan 0.000 0.582 24 E N -2.264 117.938 120.200 0.004 0.000 2.151 24 E HA 0.596 4.945 4.350 -0.001 0.000 0.278 24 E C 0.816 177.420 176.600 0.007 0.000 1.223 24 E CA 2.440 58.843 56.400 0.005 0.000 2.188 24 E CB -1.855 27.847 29.700 0.004 0.000 2.365 24 E HN 2.013 nan 8.360 nan 0.000 1.147 25 K N -2.773 117.632 120.400 0.008 0.000 3.998 25 K HA 0.744 5.063 4.320 -0.001 0.000 0.276 25 K C 1.529 178.138 176.600 0.014 0.000 2.884 25 K CA 3.001 59.294 56.287 0.011 0.000 1.509 25 K CB -2.004 30.503 32.500 0.012 0.000 3.020 25 K HN 2.412 nan 8.250 nan 0.000 0.287 26 E N -0.482 119.727 120.200 0.015 0.000 3.696 26 E HA -0.121 4.229 4.350 -0.001 0.000 0.237 26 E C 0.569 177.188 176.600 0.033 0.000 1.177 26 E CA 1.654 58.066 56.400 0.019 0.000 2.065 26 E CB -2.002 27.710 29.700 0.019 0.000 1.764 26 E HN 1.534 nan 8.360 nan 0.000 0.383 27 L N 1.503 122.749 121.223 0.038 0.000 2.333 27 L HA 0.715 5.055 4.340 -0.001 0.000 0.269 27 L C 0.179 177.071 176.870 0.037 0.000 1.010 27 L CA -0.259 54.612 54.840 0.050 0.000 0.818 27 L CB 1.970 44.068 42.059 0.064 0.000 1.306 27 L HN 0.842 nan 8.230 nan 0.000 0.430 28 E N 2.299 122.522 120.200 0.037 0.000 2.199 28 E HA 0.475 4.824 4.350 -0.001 0.000 0.265 28 E C -1.147 175.466 176.600 0.022 0.000 0.882 28 E CA -0.674 55.742 56.400 0.026 0.000 0.759 28 E CB 1.771 31.486 29.700 0.025 0.000 1.148 28 E HN 0.474 nan 8.360 nan 0.000 0.412 29 I N 5.964 126.543 120.570 0.015 0.000 2.517 29 I HA 0.049 4.218 4.170 -0.001 0.000 0.285 29 I C 1.163 177.285 176.117 0.008 0.000 1.106 29 I CA 0.106 61.411 61.300 0.009 0.000 1.402 29 I CB 0.497 38.500 38.000 0.004 0.000 1.399 29 I HN 0.749 nan 8.210 nan 0.000 0.535 30 I N 2.341 122.915 120.570 0.006 0.000 3.339 30 I HA 0.234 4.403 4.170 -0.001 0.000 0.285 30 I C 0.718 176.834 176.117 -0.000 0.000 1.201 30 I CA 0.198 61.502 61.300 0.007 0.000 1.434 30 I CB 0.642 38.651 38.000 0.015 0.000 1.152 30 I HN 0.494 nan 8.210 nan 0.000 0.443 31 S N 0.172 115.867 115.700 -0.008 0.000 2.533 31 S HA 0.526 4.996 4.470 -0.001 0.000 0.271 31 S C -1.197 173.388 174.600 -0.026 0.000 1.143 31 S CA -0.499 57.690 58.200 -0.018 0.000 0.891 31 S CB 1.849 65.038 63.200 -0.018 0.000 1.105 31 S HN 0.433 nan 8.310 nan 0.000 0.468 32 E N 2.600 122.781 120.200 -0.031 0.000 2.393 32 E HA 0.779 5.129 4.350 -0.001 0.000 0.273 32 E C -1.027 175.548 176.600 -0.042 0.000 0.918 32 E CA -0.902 55.478 56.400 -0.033 0.000 0.773 32 E CB 1.774 31.459 29.700 -0.025 0.000 1.275 32 E HN 0.762 nan 8.360 nan 0.000 0.451 33 I N -1.363 119.182 120.570 -0.042 0.000 3.191 33 I HA 0.589 4.759 4.170 -0.001 0.000 0.313 33 I C -0.550 175.540 176.117 -0.045 0.000 1.193 33 I CA -1.020 60.253 61.300 -0.045 0.000 0.968 33 I CB 1.924 39.895 38.000 -0.048 0.000 1.262 33 I HN 0.286 nan 8.210 nan 0.000 0.456 34 K N 1.139 121.505 120.400 -0.058 0.000 2.385 34 K HA 0.399 4.719 4.320 -0.001 0.000 0.274 34 K C -0.218 176.298 176.600 -0.139 0.000 0.981 34 K CA -0.755 55.479 56.287 -0.088 0.000 1.400 34 K CB -0.140 32.306 32.500 -0.091 0.000 2.019 34 K HN 0.631 nan 8.250 nan 0.000 0.855 35 N N 0.725 119.241 118.700 -0.307 0.000 2.395 35 N HA 0.128 4.867 4.740 -0.001 0.000 0.246 35 N C 0.595 175.914 175.510 -0.318 0.000 1.246 35 N CA 0.941 53.704 53.050 -0.479 0.000 0.879 35 N CB 0.641 38.290 38.487 -1.397 0.000 1.098 35 N HN 0.690 nan 8.380 nan 0.000 0.444 36 G N 0.275 109.142 108.800 0.112 0.000 2.534 36 G HA2 0.188 4.148 3.960 -0.001 0.000 0.142 36 G HA3 0.188 4.148 3.960 -0.001 0.000 0.142 36 G C -1.757 173.428 174.900 0.476 0.000 1.178 36 G CA -0.708 44.601 45.100 0.349 0.000 1.037 36 G HN 0.410 nan 8.290 nan 0.000 0.474 37 L N 0.379 121.755 121.223 0.256 0.000 2.409 37 L HA 0.739 5.079 4.340 -0.001 0.000 0.262 37 L C -1.040 175.836 176.870 0.011 0.000 0.992 37 L CA -0.827 54.107 54.840 0.156 0.000 0.817 37 L CB 2.576 44.745 42.059 0.185 0.000 1.350 37 L HN 0.581 nan 8.230 nan 0.000 0.411 38 I N 2.216 122.770 120.570 -0.028 0.000 2.420 38 I HA 0.350 4.519 4.170 -0.001 0.000 0.282 38 I C -0.982 175.037 176.117 -0.163 0.000 1.019 38 I CA -0.283 60.916 61.300 -0.168 0.000 1.130 38 I CB 0.770 38.655 38.000 -0.192 0.000 1.262 38 I HN 0.616 nan 8.210 nan 0.000 0.454 39 C N 6.923 126.100 119.300 -0.205 0.000 2.255 39 C HA 0.456 4.915 4.460 -0.001 0.000 0.326 39 C C -0.163 174.742 174.990 -0.142 0.000 1.258 39 C CA -0.800 58.170 59.018 -0.080 0.000 1.676 39 C CB -0.715 26.999 27.740 -0.042 0.000 2.314 39 C HN 0.501 nan 8.230 nan 0.000 0.509 40 F N 3.249 123.215 119.950 0.027 0.000 2.424 40 F HA 0.451 4.978 4.527 -0.001 0.000 0.356 40 F C 0.437 176.275 175.800 0.062 0.000 1.110 40 F CA -0.147 57.868 58.000 0.026 0.000 1.161 40 F CB 0.523 39.522 39.000 -0.002 0.000 1.115 40 F HN 0.398 nan 8.300 nan 0.000 0.507 41 L N 3.562 124.925 121.223 0.233 0.000 2.325 41 L HA 0.679 5.018 4.340 -0.001 0.000 0.281 41 L C -0.242 176.793 176.870 0.275 0.000 1.004 41 L CA -0.309 54.679 54.840 0.247 0.000 0.823 41 L CB 1.393 43.618 42.059 0.276 0.000 1.236 41 L HN 0.705 nan 8.230 nan 0.000 0.415 42 G N 5.501 114.494 108.800 0.321 0.000 2.626 42 G HA2 0.605 4.565 3.960 -0.001 0.000 0.304 42 G HA3 0.605 4.565 3.960 -0.001 0.000 0.304 42 G C -1.031 174.296 174.900 0.712 0.000 1.385 42 G CA -0.390 44.991 45.100 0.467 0.000 0.957 42 G HN 0.496 nan 8.290 nan 0.000 0.504 43 I N 2.127 123.013 120.570 0.528 0.000 2.359 43 I HA 0.253 4.422 4.170 -0.001 0.000 0.294 43 I C 0.136 176.243 176.117 -0.017 0.000 0.987 43 I CA -1.013 60.520 61.300 0.389 0.000 1.225 43 I CB 1.524 39.800 38.000 0.460 0.000 1.366 43 I HN 0.421 nan 8.210 nan 0.000 0.466 44 H N 6.507 125.391 119.070 -0.310 0.000 2.582 44 H HA 0.134 4.690 4.556 -0.001 0.000 0.345 44 H C 0.647 175.865 175.328 -0.184 0.000 1.104 44 H CA -0.726 54.979 56.048 -0.572 0.000 1.390 44 H CB 1.296 30.916 29.762 -0.237 0.000 1.461 44 H HN 0.608 nan 8.280 nan 0.000 0.551 45 K N 2.537 123.086 120.400 0.248 0.000 2.633 45 K HA -0.058 4.261 4.320 -0.001 0.000 0.193 45 K C -0.350 176.165 176.600 -0.141 0.000 1.033 45 K CA 0.881 57.188 56.287 0.033 0.000 0.980 45 K CB 0.184 32.724 32.500 0.066 0.000 0.800 45 K HN 0.307 nan 8.250 nan 0.000 0.493 46 N N 1.258 119.750 118.700 -0.348 0.000 2.241 46 N HA 0.064 4.803 4.740 -0.001 0.000 0.238 46 N C -1.136 174.290 175.510 -0.141 0.000 1.244 46 N CA -0.233 52.627 53.050 -0.316 0.000 0.880 46 N CB 0.633 38.824 38.487 -0.495 0.000 1.179 46 N HN 0.165 nan 8.380 nan 0.000 0.513 47 D N 1.537 121.911 120.400 -0.043 0.000 2.390 47 D HA 0.073 4.712 4.640 -0.001 0.000 0.249 47 D C 0.666 176.969 176.300 0.005 0.000 1.144 47 D CA 0.610 54.678 54.000 0.113 0.000 0.880 47 D CB 1.049 41.985 40.800 0.228 0.000 1.182 47 D HN 0.157 nan 8.370 nan 0.000 0.451 48 T N -0.543 114.098 114.554 0.146 0.000 2.855 48 T HA 0.104 4.453 4.350 -0.001 0.000 0.281 48 T C 1.166 176.100 174.700 0.390 0.000 1.007 48 T CA -1.007 61.197 62.100 0.172 0.000 1.009 48 T CB 1.078 70.022 68.868 0.127 0.000 0.983 48 T HN 0.538 nan 8.240 nan 0.000 0.455 49 W N 1.946 123.429 121.300 0.304 0.000 2.316 49 W HA -0.219 4.441 4.660 -0.000 0.000 0.279 49 W C 0.986 177.621 176.519 0.194 0.000 1.208 49 W CA 1.527 59.083 57.345 0.353 0.000 1.182 49 W CB 0.004 29.617 29.460 0.256 0.000 1.134 49 W HN 0.809 nan 8.180 nan 0.000 0.560 50 E N 0.808 121.128 120.200 0.200 0.000 2.033 50 E HA -0.230 4.120 4.350 -0.001 0.000 0.199 50 E C 1.491 178.101 176.600 0.017 0.000 1.011 50 E CA 1.869 58.310 56.400 0.069 0.000 0.815 50 E CB -0.967 28.784 29.700 0.086 0.000 0.755 50 E HN 0.294 nan 8.360 nan 0.000 0.451 51 D N 0.757 121.214 120.400 0.095 0.000 2.242 51 D HA -0.214 4.426 4.640 -0.001 0.000 0.193 51 D C 1.874 178.174 176.300 0.000 0.000 1.005 51 D CA 2.164 56.227 54.000 0.105 0.000 0.856 51 D CB -0.756 40.164 40.800 0.201 0.000 1.001 51 D HN 0.222 nan 8.370 nan 0.000 0.452 52 A N 0.350 123.126 122.820 -0.074 0.000 1.971 52 A HA -0.230 4.090 4.320 -0.001 0.000 0.222 52 A C 2.163 179.392 177.584 -0.592 0.000 1.182 52 A CA 1.488 53.279 52.037 -0.411 0.000 0.649 52 A CB -0.656 17.864 19.000 -0.800 0.000 0.818 52 A HN 0.179 nan 8.150 nan 0.000 0.458 53 L N -2.455 118.408 121.223 -0.601 0.000 2.044 53 L HA -0.052 4.288 4.340 -0.001 0.000 0.205 53 L C 2.283 179.014 176.870 -0.231 0.000 1.075 53 L CA 1.811 56.353 54.840 -0.497 0.000 0.747 53 L CB -1.650 40.159 42.059 -0.416 0.000 0.903 53 L HN 0.560 nan 8.230 nan 0.000 0.435 54 Y N 0.613 120.783 120.300 -0.217 0.000 2.040 54 Y HA -0.335 4.214 4.550 -0.001 0.000 0.275 54 Y C 2.538 178.361 175.900 -0.128 0.000 1.171 54 Y CA 1.813 59.834 58.100 -0.132 0.000 1.123 54 Y CB -0.291 38.121 38.460 -0.079 0.000 0.963 54 Y HN 0.078 nan 8.280 nan 0.000 0.493 55 I N 0.366 120.890 120.570 -0.077 0.000 2.069 55 I HA -0.375 3.795 4.170 -0.001 0.000 0.237 55 I C 2.640 178.660 176.117 -0.163 0.000 1.053 55 I CA 1.844 63.078 61.300 -0.109 0.000 1.311 55 I CB -1.704 36.293 38.000 -0.005 0.000 1.030 55 I HN 0.345 nan 8.210 nan 0.000 0.398 56 I N 0.557 120.916 120.570 -0.351 0.000 2.113 56 I HA -0.413 3.757 4.170 -0.001 0.000 0.242 56 I C 3.222 179.152 176.117 -0.311 0.000 1.064 56 I CA 2.492 63.386 61.300 -0.676 0.000 1.320 56 I CB -0.774 36.599 38.000 -1.046 0.000 1.028 56 I HN 0.322 nan 8.210 nan 0.000 0.406 57 R N 1.068 121.411 120.500 -0.261 0.000 2.070 57 R HA -0.194 4.146 4.340 -0.001 0.000 0.232 57 R C 2.577 178.799 176.300 -0.130 0.000 1.138 57 R CA 2.529 58.527 56.100 -0.169 0.000 0.936 57 R CB -1.695 28.504 30.300 -0.168 0.000 0.839 57 R HN 0.457 nan 8.270 nan 0.000 0.429 58 K N 0.224 120.492 120.400 -0.220 0.000 2.001 58 K HA -0.227 4.092 4.320 -0.001 0.000 0.223 58 K C 2.575 179.149 176.600 -0.043 0.000 1.055 58 K CA 1.991 58.160 56.287 -0.197 0.000 0.965 58 K CB -1.879 30.414 32.500 -0.345 0.000 0.730 58 K HN 0.698 nan 8.250 nan 0.000 0.449 59 C N 0.336 119.654 119.300 0.030 0.000 2.363 59 C HA -0.159 4.300 4.460 -0.001 0.000 0.274 59 C C 2.758 177.854 174.990 0.177 0.000 1.183 59 C CA 1.303 60.411 59.018 0.150 0.000 1.771 59 C CB -1.177 26.753 27.740 0.316 0.000 2.059 59 C HN 0.631 nan 8.230 nan 0.000 0.455 60 L N 0.090 121.424 121.223 0.185 0.000 2.093 60 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 60 L C 1.950 178.856 176.870 0.060 0.000 1.085 60 L CA 1.793 56.720 54.840 0.146 0.000 0.755 60 L CB -0.523 41.605 42.059 0.116 0.000 0.904 60 L HN 0.478 nan 8.230 nan 0.000 0.435 61 N N -1.385 117.333 118.700 0.029 0.000 2.294 61 N HA 0.170 4.909 4.740 -0.001 0.000 0.186 61 N C 0.072 175.603 175.510 0.034 0.000 1.107 61 N CA -0.244 52.809 53.050 0.005 0.000 0.884 61 N CB 0.470 38.938 38.487 -0.032 0.000 1.030 61 N HN 0.067 nan 8.380 nan 0.000 0.482 62 L N 2.135 123.388 121.223 0.049 0.000 2.562 62 L HA 0.063 4.403 4.340 -0.001 0.000 0.271 62 L C 0.079 177.037 176.870 0.148 0.000 1.167 62 L CA 0.227 55.105 54.840 0.065 0.000 0.917 62 L CB 0.316 42.399 42.059 0.040 0.000 1.187 62 L HN 0.032 nan 8.230 nan 0.000 0.482 63 R N 5.210 125.800 120.500 0.149 0.000 2.325 63 R HA 0.170 4.509 4.340 -0.001 0.000 0.323 63 R C 0.449 176.954 176.300 0.342 0.000 1.177 63 R CA 0.054 56.289 56.100 0.225 0.000 1.018 63 R CB 0.284 30.689 30.300 0.174 0.000 1.070 63 R HN 0.660 nan 8.270 nan 0.000 0.495 64 L N 0.523 121.973 121.223 0.379 0.000 2.653 64 L HA 0.262 4.602 4.340 -0.001 0.000 0.230 64 L C 0.656 177.587 176.870 0.102 0.000 1.055 64 L CA -0.260 54.797 54.840 0.362 0.000 0.880 64 L CB 0.119 42.230 42.059 0.086 0.000 1.195 64 L HN 0.476 nan 8.230 nan 0.000 0.492 65 W N 1.638 122.996 121.300 0.096 0.000 2.184 65 W HA 0.123 4.782 4.660 -0.001 0.000 0.338 65 W C -0.086 176.382 176.519 -0.084 0.000 1.257 65 W CA -0.295 57.051 57.345 0.002 0.000 1.243 65 W CB 0.513 30.014 29.460 0.068 0.000 1.122 65 W HN -0.007 nan 8.180 nan 0.000 0.585 66 N N 2.596 121.335 118.700 0.066 0.000 2.469 66 N HA -0.007 4.732 4.740 -0.001 0.000 0.239 66 N C -0.279 175.262 175.510 0.051 0.000 1.053 66 N CA -0.112 52.914 53.050 -0.041 0.000 0.937 66 N CB 0.066 38.458 38.487 -0.158 0.000 1.163 66 N HN 0.242 nan 8.380 nan 0.000 0.509 67 N N 0.861 119.590 118.700 0.047 0.000 2.513 67 N HA 0.100 4.840 4.740 -0.001 0.000 0.268 67 N C -0.273 175.240 175.510 0.004 0.000 1.180 67 N CA -0.163 52.902 53.050 0.024 0.000 0.948 67 N CB 0.376 38.872 38.487 0.015 0.000 1.083 67 N HN 0.520 nan 8.380 nan 0.000 0.455 68 D N 1.356 121.757 120.400 0.001 0.000 2.648 68 D HA 0.280 4.919 4.640 -0.001 0.000 0.229 68 D C 1.310 177.606 176.300 -0.006 0.000 1.119 68 D CA 0.976 54.974 54.000 -0.004 0.000 0.850 68 D CB -0.978 39.820 40.800 -0.003 0.000 1.169 68 D HN 1.098 nan 8.370 nan 0.000 0.489 69 N N -1.115 117.580 118.700 -0.010 0.000 1.706 69 N HA 0.045 4.785 4.740 -0.001 0.000 0.212 69 N C 1.302 176.808 175.510 -0.006 0.000 0.793 69 N CA 2.337 55.383 53.050 -0.006 0.000 4.316 69 N CB -1.920 36.567 38.487 -0.001 0.000 0.686 69 N HN 1.893 nan 8.380 nan 0.000 0.238 70 K N 1.362 121.761 120.400 -0.002 0.000 2.118 70 K HA 0.749 5.069 4.320 -0.001 0.000 0.267 70 K C 0.891 177.481 176.600 -0.017 0.000 0.991 70 K CA 0.599 56.890 56.287 0.007 0.000 0.916 70 K CB 0.658 33.173 32.500 0.025 0.000 1.041 70 K HN 1.800 nan 8.250 nan 0.000 0.455 71 T N -2.732 111.809 114.554 -0.023 0.000 2.897 71 T HA 0.440 4.790 4.350 -0.001 0.000 0.278 71 T C -0.037 174.653 174.700 -0.016 0.000 0.981 71 T CA -0.219 61.795 62.100 -0.144 0.000 0.973 71 T CB 0.061 68.788 68.868 -0.235 0.000 1.092 71 T HN 0.918 nan 8.240 nan 0.000 0.543 72 W N 0.353 121.673 121.300 0.032 0.000 7.770 72 W HA -0.164 4.495 4.660 -0.001 0.000 0.420 72 W C 0.560 177.107 176.519 0.046 0.000 1.677 72 W CA 0.827 58.192 57.345 0.033 0.000 1.245 72 W CB -1.599 27.869 29.460 0.013 0.000 2.908 72 W HN 0.965 nan 8.180 nan 0.000 1.678 73 D N 0.046 120.556 120.400 0.183 0.000 2.840 73 D HA 0.021 4.661 4.640 -0.001 0.000 0.277 73 D C 1.060 177.437 176.300 0.129 0.000 1.066 73 D CA 0.862 54.941 54.000 0.131 0.000 0.979 73 D CB 0.341 41.184 40.800 0.072 0.000 1.157 73 D HN -0.266 nan 8.370 nan 0.000 0.466 74 K N 1.056 121.544 120.400 0.147 0.000 2.118 74 K HA 0.356 4.676 4.320 -0.001 0.000 0.254 74 K C -0.276 176.458 176.600 0.223 0.000 0.961 74 K CA -0.669 55.688 56.287 0.116 0.000 0.876 74 K CB 1.413 33.928 32.500 0.026 0.000 1.077 74 K HN 0.278 nan 8.250 nan 0.000 0.440 75 N N -1.457 117.322 118.700 0.130 0.000 2.518 75 N HA 0.137 4.876 4.740 -0.001 0.000 0.284 75 N C 0.945 176.473 175.510 0.030 0.000 1.230 75 N CA -0.666 52.499 53.050 0.191 0.000 0.941 75 N CB 0.046 38.597 38.487 0.106 0.000 1.219 75 N HN 0.090 nan 8.380 nan 0.000 0.560 76 V N -1.273 118.708 119.914 0.112 0.000 2.277 76 V HA -0.273 3.846 4.120 -0.001 0.000 0.253 76 V C 2.723 178.681 176.094 -0.227 0.000 1.067 76 V CA 3.084 65.344 62.300 -0.065 0.000 1.047 76 V CB -2.093 29.843 31.823 0.189 0.000 0.649 76 V HN 0.902 nan 8.190 nan 0.000 0.447 77 K N -0.250 119.971 120.400 -0.298 0.000 2.186 77 K HA -0.141 4.179 4.320 -0.001 0.000 0.202 77 K C 1.794 178.166 176.600 -0.381 0.000 1.052 77 K CA 1.352 57.294 56.287 -0.575 0.000 0.965 77 K CB -0.856 31.133 32.500 -0.851 0.000 0.746 77 K HN 0.601 nan 8.250 nan 0.000 0.457 78 D N 0.682 120.907 120.400 -0.291 0.000 2.106 78 D HA -0.135 4.505 4.640 -0.001 0.000 0.191 78 D C 1.700 177.816 176.300 -0.306 0.000 0.997 78 D CA 1.358 55.217 54.000 -0.236 0.000 0.834 78 D CB 0.029 40.726 40.800 -0.171 0.000 0.956 78 D HN 0.360 nan 8.370 nan 0.000 0.448 79 L N -0.374 120.565 121.223 -0.474 0.000 2.558 79 L HA 0.005 4.344 4.340 -0.001 0.000 0.225 79 L C 0.211 176.612 176.870 -0.781 0.000 1.128 79 L CA 0.058 54.455 54.840 -0.739 0.000 0.868 79 L CB -0.114 41.223 42.059 -1.203 0.000 1.006 79 L HN 0.044 nan 8.230 nan 0.000 0.454 80 N N -1.316 117.114 118.700 -0.451 0.000 2.780 80 N HA -0.230 4.510 4.740 -0.001 0.000 0.248 80 N C -0.827 174.673 175.510 -0.017 0.000 1.102 80 N CA 0.306 53.276 53.050 -0.133 0.000 0.697 80 N CB -0.986 37.439 38.487 -0.103 0.000 1.028 80 N HN 0.121 nan 8.380 nan 0.000 0.554 81 Y N 0.558 120.800 120.300 -0.096 0.000 2.432 81 Y HA 0.476 5.026 4.550 -0.001 0.000 0.322 81 Y C 1.348 177.250 175.900 0.002 0.000 1.246 81 Y CA -1.016 57.008 58.100 -0.128 0.000 1.268 81 Y CB 0.679 38.916 38.460 -0.372 0.000 1.276 81 Y HN 0.121 nan 8.280 nan 0.000 0.499 82 E N 0.633 120.920 120.200 0.145 0.000 2.322 82 E HA 0.617 4.967 4.350 -0.001 0.000 0.257 82 E C -1.440 175.187 176.600 0.045 0.000 1.155 82 E CA -0.637 55.779 56.400 0.027 0.000 0.936 82 E CB 0.829 30.508 29.700 -0.035 0.000 1.130 82 E HN 0.246 nan 8.360 nan 0.000 0.465 83 L N 0.889 122.083 121.223 -0.048 0.000 2.409 83 L HA 0.460 4.800 4.340 -0.001 0.000 0.262 83 L C -1.522 175.250 176.870 -0.163 0.000 0.992 83 L CA -0.662 54.125 54.840 -0.088 0.000 0.817 83 L CB 1.536 43.504 42.059 -0.151 0.000 1.350 83 L HN 0.317 nan 8.230 nan 0.000 0.411 84 L N 4.023 125.140 121.223 -0.177 0.000 2.406 84 L HA 0.724 5.064 4.340 -0.001 0.000 0.272 84 L C -1.411 175.314 176.870 -0.243 0.000 0.980 84 L CA -0.275 54.453 54.840 -0.187 0.000 0.831 84 L CB 1.410 43.375 42.059 -0.157 0.000 1.253 84 L HN 0.344 nan 8.230 nan 0.000 0.406 85 I N 6.276 126.723 120.570 -0.204 0.000 2.406 85 I HA 0.613 4.782 4.170 -0.001 0.000 0.290 85 I C -0.611 175.515 176.117 0.015 0.000 0.999 85 I CA -0.764 60.437 61.300 -0.166 0.000 1.124 85 I CB 1.574 39.427 38.000 -0.245 0.000 1.289 85 I HN 0.279 nan 8.210 nan 0.000 0.441 86 V N 3.545 123.450 119.914 -0.015 0.000 2.760 86 V HA 0.370 4.490 4.120 -0.001 0.000 0.309 86 V C 0.279 176.398 176.094 0.043 0.000 1.077 86 V CA -0.772 61.519 62.300 -0.016 0.000 0.910 86 V CB 2.021 33.700 31.823 -0.239 0.000 1.008 86 V HN 0.858 nan 8.190 nan 0.000 0.424 87 S N 3.704 119.329 115.700 -0.125 0.000 2.531 87 S HA 0.321 4.791 4.470 -0.001 0.000 0.279 87 S C -0.370 174.165 174.600 -0.109 0.000 1.305 87 S CA -0.186 57.899 58.200 -0.192 0.000 1.058 87 S CB 0.393 63.165 63.200 -0.712 0.000 0.899 87 S HN 0.684 nan 8.310 nan 0.000 0.493 88 Q N 4.447 124.261 119.800 0.024 0.000 2.533 88 Q HA 0.208 4.547 4.340 -0.001 0.000 0.251 88 Q C 0.195 176.220 176.000 0.041 0.000 0.966 88 Q CA -0.352 55.428 55.803 -0.040 0.000 0.714 88 Q CB 0.966 29.747 28.738 0.073 0.000 1.284 88 Q HN 0.907 nan 8.270 nan 0.000 0.478 89 F N 0.062 120.006 119.950 -0.009 0.000 2.186 89 F HA -0.103 4.423 4.527 -0.000 0.000 0.299 89 F C 1.939 177.845 175.800 0.177 0.000 1.090 89 F CA 1.243 59.289 58.000 0.077 0.000 1.307 89 F CB -0.993 37.961 39.000 -0.075 0.000 1.019 89 F HN 0.341 nan 8.300 nan 0.000 0.489 90 T N -0.363 113.996 114.554 -0.325 0.000 2.918 90 T HA -0.184 4.165 4.350 -0.001 0.000 0.271 90 T C 1.749 176.550 174.700 0.168 0.000 1.104 90 T CA 1.397 63.506 62.100 0.015 0.000 1.114 90 T CB -1.096 67.639 68.868 -0.222 0.000 0.855 90 T HN 0.503 nan 8.240 nan 0.000 0.518 91 L N -1.006 120.255 121.223 0.064 0.000 2.450 91 L HA 0.082 4.421 4.340 -0.001 0.000 0.224 91 L C 1.082 177.800 176.870 -0.253 0.000 1.149 91 L CA 1.055 55.836 54.840 -0.099 0.000 0.816 91 L CB -0.473 41.489 42.059 -0.162 0.000 0.932 91 L HN 0.294 nan 8.230 nan 0.000 0.449 92 F N -0.371 119.706 119.950 0.211 0.000 2.772 92 F HA 0.294 4.821 4.527 -0.000 0.000 0.302 92 F C 1.480 177.405 175.800 0.207 0.000 1.136 92 F CA -0.718 57.388 58.000 0.176 0.000 1.322 92 F CB -0.002 39.089 39.000 0.152 0.000 0.967 92 F HN -0.149 nan 8.300 nan 0.000 0.513 93 G N 1.044 110.011 108.800 0.278 0.000 2.313 93 G HA2 0.007 3.966 3.960 -0.001 0.000 0.250 93 G HA3 0.007 3.966 3.960 -0.001 0.000 0.250 93 G C -0.307 174.535 174.900 -0.097 0.000 1.281 93 G CA -0.329 44.709 45.100 -0.104 0.000 0.917 93 G HN 0.422 nan 8.290 nan 0.000 0.501 94 N N 0.440 119.037 118.700 -0.171 0.000 2.434 94 N HA 0.355 5.094 4.740 -0.001 0.000 0.272 94 N C 1.335 176.774 175.510 -0.119 0.000 1.040 94 N CA -0.001 52.997 53.050 -0.088 0.000 0.956 94 N CB 1.238 39.705 38.487 -0.033 0.000 1.108 94 N HN 0.323 nan 8.380 nan 0.000 0.481 95 T N 0.476 114.983 114.554 -0.078 0.000 3.018 95 T HA 0.128 4.478 4.350 -0.001 0.000 0.246 95 T C 1.390 176.061 174.700 -0.048 0.000 1.026 95 T CA 0.103 62.161 62.100 -0.070 0.000 1.081 95 T CB -0.135 68.694 68.868 -0.064 0.000 0.970 95 T HN 0.311 nan 8.240 nan 0.000 0.475 96 K N 2.330 122.708 120.400 -0.037 0.000 2.189 96 K HA -0.074 4.245 4.320 -0.001 0.000 0.207 96 K C 2.435 179.022 176.600 -0.021 0.000 1.046 96 K CA 2.223 58.495 56.287 -0.025 0.000 0.928 96 K CB -0.844 31.646 32.500 -0.016 0.000 0.720 96 K HN 0.670 nan 8.250 nan 0.000 0.458 97 K N 0.797 121.183 120.400 -0.023 0.000 1.993 97 K HA 0.147 4.466 4.320 -0.001 0.000 0.220 97 K C 1.542 178.133 176.600 -0.016 0.000 1.028 97 K CA 1.413 57.691 56.287 -0.016 0.000 0.994 97 K CB -1.341 31.152 32.500 -0.010 0.000 0.788 97 K HN 0.365 nan 8.250 nan 0.000 0.445 98 G N -1.040 107.749 108.800 -0.018 0.000 3.122 98 G HA2 0.333 4.292 3.960 -0.001 0.000 0.180 98 G HA3 0.333 4.292 3.960 -0.001 0.000 0.180 98 G C -0.050 174.838 174.900 -0.020 0.000 1.279 98 G CA -0.033 45.059 45.100 -0.014 0.000 0.987 98 G HN 0.391 nan 8.290 nan 0.000 0.589 99 N N 0.159 118.851 118.700 -0.014 0.000 2.295 99 N HA 0.106 4.846 4.740 -0.001 0.000 0.221 99 N C -0.255 175.249 175.510 -0.011 0.000 1.129 99 N CA 0.207 53.249 53.050 -0.014 0.000 0.836 99 N CB 0.550 39.032 38.487 -0.009 0.000 1.040 99 N HN 0.387 nan 8.380 nan 0.000 0.494 100 K N 1.546 121.936 120.400 -0.016 0.000 2.507 100 K HA 0.373 4.692 4.320 -0.001 0.000 0.252 100 K C -2.804 173.757 176.600 -0.065 0.000 0.943 100 K CA -1.472 54.806 56.287 -0.015 0.000 0.808 100 K CB 2.206 34.709 32.500 0.005 0.000 1.142 100 K HN -0.160 nan 8.250 nan 0.000 0.426 101 P HA 0.256 nan 4.420 nan 0.000 0.279 101 P C -1.558 175.429 177.300 -0.521 0.000 1.252 101 P CA -0.360 62.557 63.100 -0.305 0.000 0.811 101 P CB 1.048 32.529 31.700 -0.365 0.000 1.035 102 D N -0.870 119.200 120.400 -0.549 0.000 2.787 102 D HA 0.387 5.026 4.640 -0.001 0.000 0.246 102 D C -0.772 175.268 176.300 -0.434 0.000 1.150 102 D CA -0.688 53.032 54.000 -0.467 0.000 0.864 102 D CB 0.732 41.491 40.800 -0.069 0.000 1.481 102 D HN 0.119 nan 8.370 nan 0.000 0.509 103 F N -0.225 119.756 119.950 0.052 0.000 2.647 103 F HA 0.250 4.776 4.527 -0.001 0.000 0.300 103 F C 1.439 177.283 175.800 0.074 0.000 1.106 103 F CA -0.595 57.477 58.000 0.120 0.000 1.313 103 F CB -0.415 38.695 39.000 0.184 0.000 1.007 103 F HN 0.463 nan 8.300 nan 0.000 0.536 104 H N 0.240 119.403 119.070 0.154 0.000 2.450 104 H HA -0.208 4.348 4.556 -0.001 0.000 0.291 104 H C 1.115 176.500 175.328 0.095 0.000 1.128 104 H CA 1.847 57.956 56.048 0.101 0.000 1.203 104 H CB -0.112 29.687 29.762 0.062 0.000 1.356 104 H HN 0.213 nan 8.280 nan 0.000 0.503 105 L N -0.556 120.796 121.223 0.214 0.000 3.202 105 L HA 0.380 4.719 4.340 -0.001 0.000 0.278 105 L C 0.292 177.130 176.870 -0.054 0.000 1.268 105 L CA -0.070 54.848 54.840 0.129 0.000 1.034 105 L CB 0.674 42.810 42.059 0.128 0.000 1.407 105 L HN 0.115 nan 8.230 nan 0.000 0.581 106 A N 0.018 122.845 122.820 0.011 0.000 2.301 106 A HA 0.490 4.809 4.320 -0.001 0.000 0.312 106 A C 0.189 177.773 177.584 0.000 0.000 1.182 106 A CA -0.552 51.424 52.037 -0.102 0.000 0.826 106 A CB 0.523 19.601 19.000 0.130 0.000 1.134 106 A HN 0.198 nan 8.150 nan 0.000 0.501 107 K N 2.099 122.499 120.400 -0.001 0.000 2.511 107 K HA -0.030 4.290 4.320 -0.001 0.000 0.280 107 K C 0.690 177.322 176.600 0.054 0.000 1.008 107 K CA 0.093 56.405 56.287 0.042 0.000 1.050 107 K CB 0.474 33.011 32.500 0.061 0.000 0.889 107 K HN 0.808 nan 8.250 nan 0.000 0.484 108 E N 6.252 126.472 120.200 0.033 0.000 2.415 108 E HA -0.036 4.314 4.350 -0.001 0.000 0.262 108 E C -1.824 174.803 176.600 0.045 0.000 1.038 108 E CA -1.223 55.185 56.400 0.013 0.000 0.921 108 E CB 0.698 30.400 29.700 0.004 0.000 0.950 108 E HN 0.451 nan 8.360 nan 0.000 0.438 109 P HA -0.225 nan 4.420 nan 0.000 0.218 109 P C 0.531 177.884 177.300 0.088 0.000 1.165 109 P CA 2.271 65.432 63.100 0.101 0.000 0.922 109 P CB 0.029 31.744 31.700 0.026 0.000 0.794 110 N N -1.393 117.326 118.700 0.031 0.000 2.309 110 N HA -0.113 4.626 4.740 -0.001 0.000 0.182 110 N C 1.678 177.183 175.510 -0.007 0.000 1.018 110 N CA 0.961 54.011 53.050 0.001 0.000 0.876 110 N CB -0.340 38.146 38.487 -0.002 0.000 0.972 110 N HN 0.329 nan 8.380 nan 0.000 0.434 111 E N -0.140 120.072 120.200 0.019 0.000 2.162 111 E HA 0.167 4.516 4.350 -0.001 0.000 0.193 111 E C 1.900 178.550 176.600 0.082 0.000 0.953 111 E CA 0.305 56.722 56.400 0.029 0.000 0.849 111 E CB 0.035 29.742 29.700 0.012 0.000 0.810 111 E HN 0.292 nan 8.360 nan 0.000 0.470 112 A N 1.924 124.824 122.820 0.132 0.000 1.917 112 A HA -0.220 4.099 4.320 -0.001 0.000 0.219 112 A C 2.173 179.911 177.584 0.256 0.000 1.182 112 A CA 1.300 53.495 52.037 0.264 0.000 0.633 112 A CB -0.661 18.540 19.000 0.335 0.000 0.819 112 A HN 0.254 nan 8.150 nan 0.000 0.448 113 L N 0.448 121.650 121.223 -0.035 0.000 2.013 113 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 113 L C 2.241 179.056 176.870 -0.092 0.000 1.073 113 L CA 2.179 56.709 54.840 -0.516 0.000 0.753 113 L CB -0.808 40.768 42.059 -0.805 0.000 0.890 113 L HN 0.506 nan 8.230 nan 0.000 0.432 114 I N -1.684 118.896 120.570 0.017 0.000 2.163 114 I HA -0.354 3.816 4.170 -0.001 0.000 0.243 114 I C 2.486 178.747 176.117 0.240 0.000 1.085 114 I CA 1.915 63.273 61.300 0.095 0.000 1.347 114 I CB -0.754 37.293 38.000 0.077 0.000 1.044 114 I HN 0.210 nan 8.210 nan 0.000 0.408 115 F N 0.478 120.507 119.950 0.133 0.000 2.134 115 F HA -0.308 4.218 4.527 -0.001 0.000 0.299 115 F C 2.682 178.666 175.800 0.307 0.000 1.097 115 F CA 1.383 59.517 58.000 0.224 0.000 1.264 115 F CB -0.193 38.949 39.000 0.238 0.000 1.001 115 F HN 0.027 nan 8.300 nan 0.000 0.479 116 Y N 1.419 121.852 120.300 0.222 0.000 2.181 116 Y HA -0.290 4.259 4.550 -0.001 0.000 0.288 116 Y C 2.189 178.161 175.900 0.121 0.000 1.146 116 Y CA 2.172 60.379 58.100 0.179 0.000 1.164 116 Y CB -0.707 37.948 38.460 0.326 0.000 0.982 116 Y HN 0.051 nan 8.280 nan 0.000 0.515 117 N N 0.468 119.240 118.700 0.121 0.000 2.188 117 N HA -0.157 4.583 4.740 -0.001 0.000 0.184 117 N C 1.619 177.127 175.510 -0.002 0.000 1.018 117 N CA 1.425 54.473 53.050 -0.004 0.000 0.858 117 N CB -0.224 38.296 38.487 0.055 0.000 0.989 117 N HN 0.471 nan 8.380 nan 0.000 0.426 118 K N 1.303 121.735 120.400 0.054 0.000 1.991 118 K HA -0.067 4.252 4.320 -0.001 0.000 0.212 118 K C 2.247 178.949 176.600 0.170 0.000 1.049 118 K CA 1.027 57.362 56.287 0.080 0.000 0.932 118 K CB -0.258 32.293 32.500 0.084 0.000 0.717 118 K HN 0.113 nan 8.250 nan 0.000 0.441 119 I N 1.345 121.963 120.570 0.080 0.000 2.118 119 I HA -0.328 3.841 4.170 -0.001 0.000 0.241 119 I C 2.276 178.417 176.117 0.040 0.000 1.070 119 I CA 1.038 62.317 61.300 -0.036 0.000 1.327 119 I CB -0.435 37.476 38.000 -0.147 0.000 1.034 119 I HN 0.148 nan 8.210 nan 0.000 0.405 120 I N 0.838 121.376 120.570 -0.054 0.000 2.151 120 I HA -0.328 3.842 4.170 -0.001 0.000 0.243 120 I C 2.123 178.274 176.117 0.057 0.000 1.080 120 I CA 1.969 63.243 61.300 -0.043 0.000 1.339 120 I CB -1.476 36.369 38.000 -0.259 0.000 1.039 120 I HN 0.258 nan 8.210 nan 0.000 0.409 121 D N 0.084 120.506 120.400 0.036 0.000 2.219 121 D HA -0.194 4.446 4.640 -0.001 0.000 0.205 121 D C 2.137 178.488 176.300 0.085 0.000 0.970 121 D CA 0.775 54.806 54.000 0.051 0.000 0.851 121 D CB 0.039 40.858 40.800 0.032 0.000 0.943 121 D HN 0.255 nan 8.370 nan 0.000 0.488 122 E N -0.844 119.426 120.200 0.117 0.000 2.299 122 E HA -0.034 4.316 4.350 -0.001 0.000 0.193 122 E C 1.298 177.891 176.600 -0.013 0.000 0.998 122 E CA 0.458 56.918 56.400 0.100 0.000 0.851 122 E CB -0.203 29.651 29.700 0.258 0.000 0.795 122 E HN 0.195 nan 8.360 nan 0.000 0.492 123 F N 1.393 121.339 119.950 -0.007 0.000 2.022 123 F HA -0.039 4.487 4.527 -0.001 0.000 0.293 123 F C 2.094 177.908 175.800 0.023 0.000 1.142 123 F CA 1.642 59.638 58.000 -0.008 0.000 1.177 123 F CB -0.435 38.540 39.000 -0.041 0.000 0.982 123 F HN -0.049 nan 8.300 nan 0.000 0.473 124 K N 0.242 120.774 120.400 0.221 0.000 2.090 124 K HA -0.355 3.965 4.320 -0.001 0.000 0.218 124 K C 2.261 178.923 176.600 0.104 0.000 1.055 124 K CA 2.755 59.104 56.287 0.104 0.000 0.941 124 K CB -0.779 31.752 32.500 0.053 0.000 0.722 124 K HN 0.313 nan 8.250 nan 0.000 0.458 125 K N 1.495 121.950 120.400 0.093 0.000 2.147 125 K HA -0.174 4.146 4.320 -0.001 0.000 0.205 125 K C 1.951 178.600 176.600 0.081 0.000 1.049 125 K CA 1.758 58.090 56.287 0.075 0.000 0.936 125 K CB -0.529 32.010 32.500 0.066 0.000 0.722 125 K HN 0.394 nan 8.250 nan 0.000 0.446 126 Q N -2.356 117.496 119.800 0.087 0.000 2.163 126 Q HA 0.044 4.384 4.340 -0.001 0.000 0.198 126 Q C 1.800 177.886 176.000 0.142 0.000 0.954 126 Q CA 0.935 56.783 55.803 0.075 0.000 0.851 126 Q CB -0.024 28.718 28.738 0.006 0.000 0.928 126 Q HN 0.702 nan 8.270 nan 0.000 0.459 127 Y N 1.014 121.350 120.300 0.060 0.000 2.612 127 Y HA 0.156 4.706 4.550 -0.001 0.000 0.230 127 Y C -0.042 175.878 175.900 0.033 0.000 0.993 127 Y CA 0.461 58.591 58.100 0.051 0.000 1.082 127 Y CB 0.245 38.751 38.460 0.077 0.000 1.037 127 Y HN 0.057 nan 8.280 nan 0.000 0.471 128 N N 0.522 119.354 118.700 0.220 0.000 3.127 128 N HA 0.058 4.797 4.740 -0.001 0.000 0.239 128 N C -0.258 175.177 175.510 -0.125 0.000 1.200 128 N CA 0.321 53.389 53.050 0.031 0.000 0.924 128 N CB 0.143 38.671 38.487 0.069 0.000 1.583 128 N HN 0.537 nan 8.380 nan 0.000 0.645 129 D N 1.508 121.881 120.400 -0.046 0.000 2.382 129 D HA -0.323 4.317 4.640 -0.001 0.000 0.194 129 D C 0.356 176.593 176.300 -0.104 0.000 1.026 129 D CA 1.778 55.744 54.000 -0.057 0.000 0.913 129 D CB 0.117 40.901 40.800 -0.026 0.000 0.894 129 D HN 0.657 nan 8.370 nan 0.000 0.453 130 D N -0.046 120.276 120.400 -0.130 0.000 2.249 130 D HA -0.012 4.628 4.640 -0.001 0.000 0.205 130 D C 0.859 177.041 176.300 -0.197 0.000 0.962 130 D CA 0.662 54.583 54.000 -0.131 0.000 0.860 130 D CB 0.235 40.979 40.800 -0.094 0.000 0.955 130 D HN 0.029 nan 8.370 nan 0.000 0.505 131 K N 0.584 120.769 120.400 -0.358 0.000 2.811 131 K HA 0.210 4.530 4.320 -0.001 0.000 0.217 131 K C -0.455 175.907 176.600 -0.397 0.000 1.115 131 K CA -0.132 55.882 56.287 -0.456 0.000 1.179 131 K CB 1.125 33.109 32.500 -0.861 0.000 0.994 131 K HN 0.181 nan 8.250 nan 0.000 0.464 132 I N 1.907 122.326 120.570 -0.251 0.000 2.529 132 I HA 0.244 4.414 4.170 -0.001 0.000 0.284 132 I C -0.382 175.647 176.117 -0.146 0.000 1.088 132 I CA -0.658 60.522 61.300 -0.200 0.000 1.062 132 I CB 1.689 39.599 38.000 -0.149 0.000 1.218 132 I HN -0.118 nan 8.210 nan 0.000 0.442 133 K N 6.760 127.075 120.400 -0.142 0.000 2.295 133 K HA 0.840 5.160 4.320 -0.001 0.000 0.239 133 K C -0.368 176.183 176.600 -0.082 0.000 0.991 133 K CA -0.653 55.577 56.287 -0.096 0.000 0.845 133 K CB 3.045 35.496 32.500 -0.081 0.000 1.197 133 K HN 0.672 nan 8.250 nan 0.000 0.441 134 I N -3.786 116.768 120.570 -0.027 0.000 3.458 134 I HA 0.807 4.977 4.170 -0.001 0.000 0.316 134 I C -0.133 176.017 176.117 0.055 0.000 1.202 134 I CA -1.121 60.203 61.300 0.040 0.000 0.929 134 I CB 2.056 40.128 38.000 0.119 0.000 1.340 134 I HN 0.556 nan 8.210 nan 0.000 0.481 135 G N 0.291 109.155 108.800 0.108 0.000 2.949 135 G HA2 0.466 4.425 3.960 -0.001 0.000 0.285 135 G HA3 0.466 4.425 3.960 -0.001 0.000 0.285 135 G C -1.262 173.703 174.900 0.108 0.000 1.395 135 G CA -0.887 44.253 45.100 0.067 0.000 0.901 135 G HN 0.439 nan 8.290 nan 0.000 0.519 136 K N 1.497 121.939 120.400 0.070 0.000 2.021 136 K HA 0.064 4.384 4.320 -0.001 0.000 0.238 136 K C 1.000 177.662 176.600 0.104 0.000 1.149 136 K CA -0.392 55.956 56.287 0.102 0.000 1.105 136 K CB -0.452 32.094 32.500 0.077 0.000 1.246 136 K HN 0.505 nan 8.250 nan 0.000 0.307 137 F N 2.025 121.953 119.950 -0.036 0.000 2.258 137 F HA -0.415 4.112 4.527 -0.000 0.000 0.273 137 F C 1.814 177.565 175.800 -0.081 0.000 1.132 137 F CA 2.690 60.600 58.000 -0.149 0.000 1.430 137 F CB -0.519 38.391 39.000 -0.149 0.000 0.863 137 F HN 0.518 nan 8.300 nan 0.000 0.514 138 G N 0.256 109.187 108.800 0.220 0.000 2.712 138 G HA2 0.006 3.966 3.960 -0.001 0.000 0.212 138 G HA3 0.006 3.966 3.960 -0.001 0.000 0.212 138 G C 0.364 175.290 174.900 0.045 0.000 1.142 138 G CA 0.131 45.299 45.100 0.114 0.000 0.789 138 G HN 0.452 nan 8.290 nan 0.000 0.535 139 N N -0.467 118.259 118.700 0.044 0.000 2.463 139 N HA 0.158 4.897 4.740 -0.001 0.000 0.270 139 N C -0.988 174.548 175.510 0.044 0.000 1.205 139 N CA -0.662 52.428 53.050 0.066 0.000 0.974 139 N CB 1.035 39.567 38.487 0.074 0.000 1.197 139 N HN 0.117 nan 8.380 nan 0.000 0.504 140 Y N 1.425 121.729 120.300 0.006 0.000 2.650 140 Y HA 0.055 4.604 4.550 -0.001 0.000 0.331 140 Y C -0.261 175.639 175.900 -0.000 0.000 1.165 140 Y CA 0.515 58.614 58.100 -0.001 0.000 1.473 140 Y CB 0.206 38.668 38.460 0.003 0.000 1.224 140 Y HN 0.371 nan 8.280 nan 0.000 0.533 141 M N 4.851 123.899 119.600 -0.920 0.000 2.724 141 M HA 0.324 4.803 4.480 -0.001 0.000 0.310 141 M C -1.031 174.722 176.300 -0.911 0.000 1.217 141 M CA -0.882 54.018 55.300 -0.666 0.000 0.894 141 M CB 2.024 34.432 32.600 -0.319 0.000 1.719 141 M HN 0.683 nan 8.290 nan 0.000 0.479 142 N N 0.694 119.186 118.700 -0.347 0.000 2.296 142 N HA 0.680 5.419 4.740 -0.001 0.000 0.294 142 N C -1.963 173.502 175.510 -0.074 0.000 1.033 142 N CA -0.393 52.571 53.050 -0.143 0.000 0.839 142 N CB 1.426 39.929 38.487 0.026 0.000 1.395 142 N HN 0.481 nan 8.380 nan 0.000 0.479 143 I N 1.582 122.131 120.570 -0.035 0.000 2.468 143 I HA 0.284 4.454 4.170 -0.001 0.000 0.285 143 I C -0.993 175.135 176.117 0.017 0.000 1.039 143 I CA -0.805 60.491 61.300 -0.006 0.000 1.074 143 I CB 1.792 39.797 38.000 0.008 0.000 1.228 143 I HN 0.302 nan 8.210 nan 0.000 0.436 144 D N 6.590 126.996 120.400 0.009 0.000 2.365 144 D HA 0.302 4.942 4.640 -0.001 0.000 0.237 144 D C -0.416 175.891 176.300 0.012 0.000 1.190 144 D CA 0.092 54.100 54.000 0.013 0.000 0.867 144 D CB 1.778 42.583 40.800 0.008 0.000 1.050 144 D HN 0.066 nan 8.370 nan 0.000 0.491 145 V N 2.501 122.430 119.914 0.024 0.000 2.448 145 V HA 0.248 4.368 4.120 -0.001 0.000 0.295 145 V C 0.628 176.733 176.094 0.019 0.000 1.025 145 V CA -0.708 61.608 62.300 0.027 0.000 0.859 145 V CB 1.960 33.820 31.823 0.062 0.000 0.988 145 V HN 0.393 nan 8.190 nan 0.000 0.431 146 T N 4.584 119.144 114.554 0.010 0.000 3.364 146 T HA 0.169 4.519 4.350 -0.001 0.000 0.323 146 T C 0.472 175.175 174.700 0.006 0.000 1.323 146 T CA -0.206 61.897 62.100 0.005 0.000 1.073 146 T CB -0.811 68.056 68.868 -0.002 0.000 1.150 146 T HN 0.552 nan 8.240 nan 0.000 0.727 147 N N 3.528 122.234 118.700 0.010 0.000 2.359 147 N HA -0.045 4.695 4.740 -0.001 0.000 0.261 147 N C -0.278 175.227 175.510 -0.008 0.000 1.267 147 N CA 0.472 53.526 53.050 0.006 0.000 0.864 147 N CB 0.633 39.126 38.487 0.009 0.000 1.063 147 N HN 0.536 nan 8.380 nan 0.000 0.474 148 D N 2.028 122.415 120.400 -0.022 0.000 2.477 148 D HA 0.435 5.075 4.640 -0.001 0.000 0.239 148 D C 0.903 177.168 176.300 -0.058 0.000 1.102 148 D CA -0.120 53.859 54.000 -0.035 0.000 0.901 148 D CB 0.011 40.793 40.800 -0.031 0.000 1.026 148 D HN 0.701 nan 8.370 nan 0.000 0.515 149 G N 4.303 113.080 108.800 -0.039 0.000 2.882 149 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.198 149 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.198 149 G C -1.682 173.209 174.900 -0.016 0.000 1.977 149 G CA -0.051 45.028 45.100 -0.036 0.000 1.541 149 G HN 0.621 nan 8.290 nan 0.000 0.567 150 P HA 0.788 nan 4.420 nan 0.000 0.328 150 P C -0.881 176.415 177.300 -0.005 0.000 1.305 150 P CA -0.544 62.546 63.100 -0.017 0.000 0.745 150 P CB 1.036 32.732 31.700 -0.007 0.000 1.462 151 V N -1.250 118.657 119.914 -0.011 0.000 2.709 151 V HA 0.506 4.625 4.120 -0.001 0.000 0.308 151 V C -0.664 175.441 176.094 0.018 0.000 1.062 151 V CA -0.354 61.968 62.300 0.038 0.000 0.901 151 V CB 1.949 33.801 31.823 0.048 0.000 1.003 151 V HN 0.639 nan 8.190 nan 0.000 0.425 152 T N 5.583 120.155 114.554 0.029 0.000 3.078 152 T HA 0.516 4.865 4.350 -0.001 0.000 0.328 152 T C -0.657 174.064 174.700 0.035 0.000 0.987 152 T CA -0.251 61.867 62.100 0.030 0.000 1.049 152 T CB 0.458 69.336 68.868 0.017 0.000 1.011 152 T HN 0.321 nan 8.240 nan 0.000 0.463 153 I N 2.906 123.503 120.570 0.046 0.000 2.437 153 I HA 0.441 4.610 4.170 -0.001 0.000 0.298 153 I C -0.436 175.756 176.117 0.126 0.000 0.984 153 I CA -1.208 60.121 61.300 0.048 0.000 1.214 153 I CB 1.220 39.223 38.000 0.005 0.000 1.365 153 I HN 0.658 nan 8.210 nan 0.000 0.469 154 Y N 6.054 126.342 120.300 -0.020 0.000 2.326 154 Y HA 0.612 5.162 4.550 -0.001 0.000 0.329 154 Y C -0.874 175.029 175.900 0.005 0.000 0.973 154 Y CA -0.562 57.532 58.100 -0.010 0.000 1.162 154 Y CB 1.316 39.760 38.460 -0.026 0.000 1.147 154 Y HN 0.415 nan 8.280 nan 0.000 0.456 155 I N 5.715 125.982 120.570 -0.504 0.000 2.433 155 I HA 0.277 4.447 4.170 -0.001 0.000 0.292 155 I C -1.092 174.687 176.117 -0.564 0.000 1.001 155 I CA -0.626 60.443 61.300 -0.384 0.000 1.119 155 I CB 1.806 39.736 38.000 -0.117 0.000 1.289 155 I HN 0.560 nan 8.210 nan 0.000 0.438 156 D N 4.281 124.462 120.400 -0.365 0.000 2.468 156 D HA 0.115 4.755 4.640 -0.001 0.000 0.272 156 D C 1.199 177.457 176.300 -0.069 0.000 1.221 156 D CA -0.265 53.587 54.000 -0.246 0.000 0.860 156 D CB 0.803 41.474 40.800 -0.215 0.000 1.190 156 D HN 0.691 nan 8.370 nan 0.000 0.509 157 T N -0.336 114.198 114.554 -0.034 0.000 2.719 157 T HA -0.381 3.969 4.350 -0.001 0.000 0.254 157 T C 1.423 176.151 174.700 0.047 0.000 1.106 157 T CA 1.598 63.669 62.100 -0.049 0.000 1.146 157 T CB -1.177 67.680 68.868 -0.018 0.000 0.839 157 T HN 0.631 nan 8.240 nan 0.000 0.473 158 H N 1.461 120.562 119.070 0.052 0.000 2.711 158 H HA 0.063 4.618 4.556 -0.001 0.000 0.288 158 H C 0.790 176.141 175.328 0.037 0.000 1.102 158 H CA -0.078 56.011 56.048 0.068 0.000 1.212 158 H CB -0.078 29.782 29.762 0.164 0.000 1.282 158 H HN 0.484 nan 8.280 nan 0.000 0.642 159 D N -0.247 120.215 120.400 0.103 0.000 2.531 159 D HA 0.045 4.685 4.640 -0.001 0.000 0.263 159 D C 1.055 177.348 176.300 -0.011 0.000 1.057 159 D CA 0.335 54.362 54.000 0.046 0.000 0.909 159 D CB 0.949 41.770 40.800 0.036 0.000 1.236 159 D HN 0.250 nan 8.370 nan 0.000 0.494 160 I N 0.000 120.520 120.570 -0.083 0.000 2.984 160 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 160 I CA 0.000 61.206 61.300 -0.157 0.000 1.566 160 I CB 0.000 37.855 38.000 -0.243 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494