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 3kod_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKEXX XXNEKELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI N 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 0.000 176.360 176.300 0.101 0.000 1.140 1 M CA 0.000 55.441 55.300 0.235 0.000 0.988 1 M CB 0.000 32.777 32.600 0.295 0.000 1.302 2 R N 0.892 121.449 120.500 0.095 0.000 2.740 2 R HA 0.979 5.352 4.340 0.056 0.000 0.282 2 R C -1.294 174.975 176.300 -0.053 0.000 0.969 2 R CA -1.028 54.997 56.100 -0.125 0.000 0.918 2 R CB 2.589 32.717 30.300 -0.287 0.000 1.175 2 R HN 1.218 nan 8.270 nan 0.000 0.464 3 V N 2.531 122.371 119.914 -0.123 0.000 2.932 3 V HA 0.455 4.609 4.120 0.056 0.000 0.307 3 V C -1.421 174.718 176.094 0.075 0.000 1.147 3 V CA -0.666 61.643 62.300 0.014 0.000 0.951 3 V CB 2.464 34.305 31.823 0.030 0.000 1.031 3 V HN 0.467 nan 8.190 nan 0.000 0.426 4 V N 7.605 127.641 119.914 0.204 0.000 2.384 4 V HA 0.563 4.716 4.120 0.056 0.000 0.287 4 V C -0.252 175.963 176.094 0.203 0.000 1.020 4 V CA -0.337 62.129 62.300 0.276 0.000 0.850 4 V CB 1.498 33.547 31.823 0.377 0.000 0.987 4 V HN 0.687 nan 8.190 nan 0.000 0.436 5 I N 5.127 125.772 120.570 0.124 0.000 2.382 5 I HA 0.504 4.708 4.170 0.056 0.000 0.286 5 I C -0.287 175.854 176.117 0.040 0.000 1.002 5 I CA -0.415 60.909 61.300 0.040 0.000 1.135 5 I CB 1.497 39.507 38.000 0.016 0.000 1.288 5 I HN 0.526 nan 8.210 nan 0.000 0.448 6 Q N 5.517 125.324 119.800 0.013 0.000 2.333 6 Q HA 0.485 4.859 4.340 0.056 0.000 0.267 6 Q C -0.630 175.349 176.000 -0.035 0.000 1.012 6 Q CA -0.900 54.914 55.803 0.019 0.000 0.824 6 Q CB 3.192 31.990 28.738 0.100 0.000 1.290 6 Q HN 0.497 nan 8.270 nan 0.000 0.449 7 R N 1.641 122.094 120.500 -0.078 0.000 2.438 7 R HA 0.400 4.774 4.340 0.056 0.000 0.287 7 R C -0.625 175.653 176.300 -0.037 0.000 1.077 7 R CA -0.158 55.859 56.100 -0.138 0.000 1.034 7 R CB 0.611 30.715 30.300 -0.326 0.000 0.993 7 R HN 0.508 nan 8.270 nan 0.000 0.459 8 V N 0.891 120.826 119.914 0.034 0.000 2.971 8 V HA 0.371 4.525 4.120 0.056 0.000 0.309 8 V C 0.178 176.282 176.094 0.016 0.000 1.130 8 V CA -0.933 61.381 62.300 0.023 0.000 0.964 8 V CB 2.340 34.165 31.823 0.004 0.000 1.029 8 V HN 0.809 nan 8.190 nan 0.000 0.427 9 K N 2.433 122.829 120.400 -0.006 0.000 2.186 9 K HA 0.467 4.821 4.320 0.056 0.000 0.202 9 K C 0.800 177.363 176.600 -0.063 0.000 1.052 9 K CA 1.136 57.400 56.287 -0.038 0.000 0.965 9 K CB 0.394 32.884 32.500 -0.016 0.000 0.746 9 K HN 1.098 nan 8.250 nan 0.000 0.457 10 G N -0.200 108.577 108.800 -0.038 0.000 2.548 10 G HA2 0.614 4.608 3.960 0.056 0.000 0.301 10 G HA3 0.614 4.608 3.960 0.056 0.000 0.301 10 G C -1.928 172.959 174.900 -0.022 0.000 1.349 10 G CA -0.250 44.827 45.100 -0.039 0.000 0.792 10 G HN 0.148 nan 8.290 nan 0.000 0.481 11 A N -0.737 122.072 122.820 -0.019 0.000 2.573 11 A HA 0.661 5.015 4.320 0.056 0.000 0.299 11 A C -1.699 175.882 177.584 -0.005 0.000 1.060 11 A CA -0.425 51.607 52.037 -0.009 0.000 0.736 11 A CB 0.788 19.777 19.000 -0.018 0.000 1.280 11 A HN 1.036 nan 8.150 nan 0.000 0.401 12 I N 2.295 122.869 120.570 0.007 0.000 2.439 12 I HA 0.419 4.623 4.170 0.056 0.000 0.285 12 I C -0.615 175.515 176.117 0.022 0.000 1.021 12 I CA -0.345 60.962 61.300 0.011 0.000 1.091 12 I CB 1.792 39.800 38.000 0.014 0.000 1.242 12 I HN 0.660 nan 8.210 nan 0.000 0.439 13 L N 7.096 128.332 121.223 0.022 0.000 2.282 13 L HA 0.657 5.030 4.340 0.056 0.000 0.288 13 L C -0.259 176.635 176.870 0.039 0.000 1.033 13 L CA 0.128 54.987 54.840 0.032 0.000 0.807 13 L CB 0.974 43.050 42.059 0.029 0.000 1.209 13 L HN 0.738 nan 8.230 nan 0.000 0.423 14 S N 4.403 120.134 115.700 0.052 0.000 2.547 14 S HA 0.802 5.306 4.470 0.056 0.000 0.281 14 S C -0.550 174.105 174.600 0.091 0.000 1.118 14 S CA -0.704 57.533 58.200 0.062 0.000 0.947 14 S CB 1.657 64.892 63.200 0.057 0.000 1.053 14 S HN 0.568 nan 8.310 nan 0.000 0.482 15 V N -0.168 119.799 119.914 0.088 0.000 3.229 15 V HA 0.697 4.851 4.120 0.056 0.000 0.310 15 V C -0.125 176.023 176.094 0.091 0.000 1.206 15 V CA -1.613 60.757 62.300 0.116 0.000 1.051 15 V CB 0.932 32.812 31.823 0.094 0.000 1.183 15 V HN 0.955 nan 8.190 nan 0.000 0.466 16 R N 0.455 121.006 120.500 0.086 0.000 2.490 16 R HA 0.635 5.009 4.340 0.056 0.000 0.278 16 R C -0.023 176.294 176.300 0.028 0.000 1.069 16 R CA -0.146 55.973 56.100 0.032 0.000 1.080 16 R CB 0.996 31.293 30.300 -0.005 0.000 1.030 16 R HN 0.967 nan 8.270 nan 0.000 0.491 17 K N 1.764 122.172 120.400 0.013 0.000 2.098 17 K HA 0.535 4.889 4.320 0.056 0.000 0.258 17 K C 0.451 177.057 176.600 0.011 0.000 0.973 17 K CA 0.145 56.441 56.287 0.015 0.000 0.898 17 K CB 0.397 32.904 32.500 0.011 0.000 1.057 17 K HN 0.854 nan 8.250 nan 0.000 0.447 24 E N 0.045 120.232 120.200 -0.021 0.000 3.045 24 E HA 0.726 5.110 4.350 0.056 0.000 0.219 24 E C 1.527 178.110 176.600 -0.029 0.000 1.168 24 E CA 1.925 58.310 56.400 -0.024 0.000 1.067 24 E CB -1.213 28.468 29.700 -0.032 0.000 2.714 24 E HN 2.406 nan 8.360 nan 0.000 0.562 25 K N 0.688 121.062 120.400 -0.045 0.000 3.421 25 K HA -0.141 4.213 4.320 0.056 0.000 0.268 25 K C 0.058 176.638 176.600 -0.033 0.000 0.840 25 K CA 1.742 57.998 56.287 -0.050 0.000 0.627 25 K CB -2.129 30.346 32.500 -0.043 0.000 1.561 25 K HN 0.502 nan 8.250 nan 0.000 0.458 26 E N -0.069 120.115 120.200 -0.027 0.000 2.460 26 E HA 0.521 4.905 4.350 0.056 0.000 0.249 26 E C -0.670 175.931 176.600 0.000 0.000 0.962 26 E CA -0.651 55.742 56.400 -0.010 0.000 0.787 26 E CB 0.683 30.379 29.700 -0.006 0.000 1.341 26 E HN 0.446 nan 8.360 nan 0.000 0.407 27 L N 2.474 123.702 121.223 0.009 0.000 2.349 27 L HA 0.421 4.794 4.340 0.056 0.000 0.275 27 L C 0.519 177.407 176.870 0.029 0.000 1.115 27 L CA -0.118 54.739 54.840 0.028 0.000 0.820 27 L CB 0.998 43.082 42.059 0.043 0.000 1.135 27 L HN 0.462 nan 8.230 nan 0.000 0.445 28 E N 3.243 123.465 120.200 0.037 0.000 2.191 28 E HA 0.376 4.759 4.350 0.056 0.000 0.263 28 E C -0.967 175.654 176.600 0.036 0.000 0.881 28 E CA -0.786 55.633 56.400 0.032 0.000 0.757 28 E CB 1.568 31.286 29.700 0.029 0.000 1.147 28 E HN 0.450 nan 8.360 nan 0.000 0.414 29 I N 6.983 127.571 120.570 0.029 0.000 2.494 29 I HA 0.033 4.237 4.170 0.056 0.000 0.289 29 I C 1.253 177.385 176.117 0.026 0.000 1.106 29 I CA 0.426 61.742 61.300 0.027 0.000 1.369 29 I CB 0.363 38.376 38.000 0.021 0.000 1.410 29 I HN 0.632 nan 8.210 nan 0.000 0.523 30 I N 0.961 121.549 120.570 0.030 0.000 3.616 30 I HA 0.277 4.481 4.170 0.056 0.000 0.296 30 I C 0.603 176.734 176.117 0.024 0.000 1.226 30 I CA 0.206 61.523 61.300 0.029 0.000 1.394 30 I CB 0.425 38.448 38.000 0.039 0.000 1.171 30 I HN 0.301 nan 8.210 nan 0.000 0.442 31 S N 1.671 117.385 115.700 0.022 0.000 2.561 31 S HA 0.493 4.996 4.470 0.056 0.000 0.303 31 S C -0.709 173.894 174.600 0.004 0.000 1.110 31 S CA -0.549 57.658 58.200 0.012 0.000 1.034 31 S CB 1.764 64.973 63.200 0.015 0.000 1.010 31 S HN 0.233 nan 8.310 nan 0.000 0.482 32 E N 2.520 122.718 120.200 -0.004 0.000 2.222 32 E HA 0.534 4.918 4.350 0.056 0.000 0.267 32 E C -0.901 175.688 176.600 -0.019 0.000 0.884 32 E CA -0.622 55.773 56.400 -0.009 0.000 0.764 32 E CB 2.117 31.812 29.700 -0.008 0.000 1.169 32 E HN 0.672 nan 8.360 nan 0.000 0.413 33 I N -0.701 119.853 120.570 -0.026 0.000 2.647 33 I HA 0.538 4.741 4.170 0.056 0.000 0.295 33 I C 0.196 176.287 176.117 -0.043 0.000 1.078 33 I CA -0.943 60.336 61.300 -0.035 0.000 1.048 33 I CB 1.700 39.676 38.000 -0.040 0.000 1.239 33 I HN 0.042 nan 8.210 nan 0.000 0.421 34 K N 2.570 122.938 120.400 -0.054 0.000 3.206 34 K HA 0.330 4.684 4.320 0.056 0.000 0.284 34 K C 0.001 176.515 176.600 -0.145 0.000 1.082 34 K CA -0.323 55.917 56.287 -0.078 0.000 1.536 34 K CB -0.094 32.368 32.500 -0.064 0.000 1.993 34 K HN 0.685 nan 8.250 nan 0.000 0.646 35 N N 0.221 118.765 118.700 -0.260 0.000 2.353 35 N HA 0.154 4.927 4.740 0.056 0.000 0.248 35 N C 0.425 175.627 175.510 -0.514 0.000 1.240 35 N CA 1.263 53.995 53.050 -0.530 0.000 0.862 35 N CB 0.376 38.211 38.487 -1.087 0.000 1.086 35 N HN 0.621 nan 8.380 nan 0.000 0.453 36 G N 0.148 108.790 108.800 -0.264 0.000 2.491 36 G HA2 0.181 4.175 3.960 0.056 0.000 0.183 36 G HA3 0.181 4.175 3.960 0.056 0.000 0.183 36 G C -1.692 173.402 174.900 0.322 0.000 1.221 36 G CA -0.751 44.390 45.100 0.068 0.000 0.996 36 G HN 0.419 nan 8.290 nan 0.000 0.474 37 L N 0.523 121.882 121.223 0.226 0.000 2.341 37 L HA 0.803 5.176 4.340 0.056 0.000 0.267 37 L C -0.403 176.450 176.870 -0.028 0.000 1.009 37 L CA -0.944 53.965 54.840 0.116 0.000 0.819 37 L CB 2.269 44.409 42.059 0.135 0.000 1.323 37 L HN 0.621 nan 8.230 nan 0.000 0.425 38 I N 0.703 121.209 120.570 -0.106 0.000 2.530 38 I HA 0.497 4.700 4.170 0.056 0.000 0.297 38 I C -1.289 174.604 176.117 -0.372 0.000 1.011 38 I CA -0.303 60.837 61.300 -0.266 0.000 1.107 38 I CB 1.631 39.431 38.000 -0.333 0.000 1.285 38 I HN 0.623 nan 8.210 nan 0.000 0.436 39 C N 7.003 126.035 119.300 -0.448 0.000 2.407 39 C HA 0.441 4.934 4.460 0.056 0.000 0.328 39 C C -0.600 174.197 174.990 -0.321 0.000 1.137 39 C CA -0.726 58.115 59.018 -0.294 0.000 1.390 39 C CB -0.200 27.474 27.740 -0.110 0.000 1.989 39 C HN 0.492 nan 8.230 nan 0.000 0.432 40 F N 3.621 123.599 119.950 0.047 0.000 2.404 40 F HA 0.484 5.003 4.527 -0.013 0.000 0.359 40 F C 0.162 176.004 175.800 0.070 0.000 1.134 40 F CA -0.612 57.415 58.000 0.045 0.000 1.160 40 F CB 0.468 39.468 39.000 0.000 0.000 1.186 40 F HN 0.415 nan 8.300 nan 0.000 0.526 41 L N 3.815 125.195 121.223 0.262 0.000 2.298 41 L HA 0.807 5.180 4.340 0.056 0.000 0.284 41 L C -0.050 176.996 176.870 0.293 0.000 1.013 41 L CA -0.173 54.818 54.840 0.252 0.000 0.824 41 L CB 1.286 43.519 42.059 0.291 0.000 1.221 41 L HN 0.563 nan 8.230 nan 0.000 0.418 42 G N 5.941 114.885 108.800 0.240 0.000 2.347 42 G HA2 0.552 4.546 3.960 0.056 0.000 0.314 42 G HA3 0.552 4.546 3.960 0.056 0.000 0.314 42 G C -0.700 174.599 174.900 0.665 0.000 1.126 42 G CA -0.460 44.853 45.100 0.356 0.000 0.929 42 G HN 0.572 nan 8.290 nan 0.000 0.441 43 I N 2.926 123.913 120.570 0.694 0.000 2.371 43 I HA 0.195 4.398 4.170 0.056 0.000 0.290 43 I C 0.565 176.924 176.117 0.403 0.000 1.028 43 I CA -0.620 61.042 61.300 0.604 0.000 1.345 43 I CB 0.981 39.327 38.000 0.576 0.000 1.407 43 I HN 0.461 nan 8.210 nan 0.000 0.501 44 H N 6.754 125.846 119.070 0.037 0.000 2.479 44 H HA 0.347 4.935 4.556 0.053 0.000 0.335 44 H C 1.010 176.217 175.328 -0.203 0.000 1.142 44 H CA 0.185 55.926 56.048 -0.511 0.000 1.234 44 H CB 1.380 30.818 29.762 -0.540 0.000 1.503 44 H HN 0.658 nan 8.280 nan 0.000 0.510 45 K N 3.547 123.630 120.400 -0.529 0.000 2.037 45 K HA -0.260 4.093 4.320 0.056 0.000 0.229 45 K C 0.877 177.499 176.600 0.037 0.000 1.040 45 K CA 2.342 58.493 56.287 -0.227 0.000 0.981 45 K CB -1.093 31.191 32.500 -0.361 0.000 0.749 45 K HN 0.840 nan 8.250 nan 0.000 0.451 46 N N 1.461 120.338 118.700 0.295 0.000 2.714 46 N HA 0.144 4.918 4.740 0.056 0.000 0.298 46 N C -1.210 174.361 175.510 0.103 0.000 1.298 46 N CA -0.282 52.853 53.050 0.142 0.000 1.007 46 N CB 0.466 39.023 38.487 0.116 0.000 1.318 46 N HN 0.473 nan 8.380 nan 0.000 0.516 47 D N 1.022 121.470 120.400 0.079 0.000 2.283 47 D HA 0.227 4.900 4.640 0.056 0.000 0.248 47 D C 0.751 177.009 176.300 -0.071 0.000 1.072 47 D CA 0.252 54.294 54.000 0.071 0.000 0.929 47 D CB 1.552 42.444 40.800 0.153 0.000 1.182 47 D HN 0.249 nan 8.370 nan 0.000 0.433 48 T N -2.023 112.571 114.554 0.068 0.000 2.930 48 T HA 0.166 4.550 4.350 0.056 0.000 0.290 48 T C 0.841 175.757 174.700 0.360 0.000 1.052 48 T CA -0.948 61.228 62.100 0.128 0.000 1.017 48 T CB 1.117 70.034 68.868 0.083 0.000 1.137 48 T HN 0.551 nan 8.240 nan 0.000 0.511 49 W N 0.880 122.316 121.300 0.225 0.000 2.538 49 W HA -0.069 4.627 4.660 0.060 0.000 0.254 49 W C 1.057 177.680 176.519 0.173 0.000 1.249 49 W CA 0.804 58.321 57.345 0.287 0.000 1.253 49 W CB 0.126 29.703 29.460 0.195 0.000 1.130 49 W HN 0.777 nan 8.180 nan 0.000 0.618 50 E N 0.994 121.283 120.200 0.148 0.000 2.072 50 E HA -0.189 4.195 4.350 0.056 0.000 0.191 50 E C 1.366 177.952 176.600 -0.023 0.000 0.985 50 E CA 1.905 58.315 56.400 0.016 0.000 0.801 50 E CB -0.648 29.077 29.700 0.042 0.000 0.750 50 E HN 0.455 nan 8.360 nan 0.000 0.452 51 D N 1.236 121.666 120.400 0.050 0.000 2.123 51 D HA -0.143 4.531 4.640 0.056 0.000 0.196 51 D C 1.896 178.202 176.300 0.011 0.000 0.992 51 D CA 1.650 55.702 54.000 0.087 0.000 0.833 51 D CB -0.225 40.693 40.800 0.196 0.000 0.954 51 D HN 0.183 nan 8.370 nan 0.000 0.455 52 A N 0.638 123.397 122.820 -0.101 0.000 1.908 52 A HA -0.176 4.177 4.320 0.056 0.000 0.218 52 A C 2.193 179.444 177.584 -0.555 0.000 1.181 52 A CA 1.160 52.951 52.037 -0.409 0.000 0.627 52 A CB -0.911 17.570 19.000 -0.865 0.000 0.818 52 A HN 0.213 nan 8.150 nan 0.000 0.445 53 L N -2.523 118.333 121.223 -0.612 0.000 2.017 53 L HA -0.191 4.183 4.340 0.056 0.000 0.208 53 L C 2.585 179.297 176.870 -0.263 0.000 1.073 53 L CA 1.799 56.347 54.840 -0.488 0.000 0.745 53 L CB -0.672 41.158 42.059 -0.381 0.000 0.894 53 L HN 0.560 nan 8.230 nan 0.000 0.432 54 Y N 0.768 120.923 120.300 -0.241 0.000 2.128 54 Y HA -0.297 4.284 4.550 0.052 0.000 0.284 54 Y C 2.501 178.307 175.900 -0.156 0.000 1.154 54 Y CA 1.531 59.538 58.100 -0.155 0.000 1.149 54 Y CB -0.022 38.380 38.460 -0.097 0.000 0.976 54 Y HN 0.000 nan 8.280 nan 0.000 0.505 55 I N 0.132 120.660 120.570 -0.071 0.000 2.099 55 I HA -0.357 3.846 4.170 0.056 0.000 0.239 55 I C 2.371 178.350 176.117 -0.231 0.000 1.066 55 I CA 1.958 63.188 61.300 -0.116 0.000 1.324 55 I CB -1.160 36.817 38.000 -0.037 0.000 1.037 55 I HN 0.291 nan 8.210 nan 0.000 0.401 56 I N 0.303 120.605 120.570 -0.446 0.000 2.315 56 I HA -0.312 3.892 4.170 0.056 0.000 0.251 56 I C 2.825 178.722 176.117 -0.366 0.000 1.125 56 I CA 1.303 62.171 61.300 -0.720 0.000 1.392 56 I CB -0.534 36.852 38.000 -1.023 0.000 1.065 56 I HN 0.226 nan 8.210 nan 0.000 0.424 57 R N 0.797 121.098 120.500 -0.331 0.000 2.092 57 R HA -0.136 4.237 4.340 0.056 0.000 0.231 57 R C 2.253 178.407 176.300 -0.243 0.000 1.119 57 R CA 1.145 57.083 56.100 -0.270 0.000 0.970 57 R CB 0.129 30.250 30.300 -0.298 0.000 0.864 57 R HN 0.172 nan 8.270 nan 0.000 0.440 58 K N -0.090 120.131 120.400 -0.299 0.000 2.067 58 K HA -0.010 4.344 4.320 0.056 0.000 0.203 58 K C 2.174 178.724 176.600 -0.084 0.000 1.048 58 K CA 0.840 56.986 56.287 -0.235 0.000 0.954 58 K CB -0.722 31.581 32.500 -0.329 0.000 0.737 58 K HN 0.210 nan 8.250 nan 0.000 0.444 59 C N 1.559 120.848 119.300 -0.018 0.000 2.336 59 C HA -0.161 4.333 4.460 0.056 0.000 0.275 59 C C 2.748 177.800 174.990 0.104 0.000 1.175 59 C CA 0.935 60.014 59.018 0.101 0.000 1.771 59 C CB -1.161 26.758 27.740 0.298 0.000 2.030 59 C HN 0.388 nan 8.230 nan 0.000 0.442 60 L N 0.347 121.623 121.223 0.089 0.000 2.376 60 L HA -0.059 4.315 4.340 0.056 0.000 0.219 60 L C 2.014 178.862 176.870 -0.038 0.000 1.133 60 L CA 1.179 56.033 54.840 0.023 0.000 0.816 60 L CB -0.504 41.556 42.059 0.002 0.000 0.933 60 L HN 0.553 nan 8.230 nan 0.000 0.449 61 N N -1.082 117.601 118.700 -0.029 0.000 2.297 61 N HA 0.200 4.974 4.740 0.056 0.000 0.208 61 N C 0.523 176.035 175.510 0.003 0.000 1.176 61 N CA -0.081 52.949 53.050 -0.034 0.000 0.882 61 N CB 0.948 39.393 38.487 -0.069 0.000 1.134 61 N HN 0.127 nan 8.380 nan 0.000 0.489 62 L N 1.637 122.866 121.223 0.010 0.000 2.483 62 L HA 0.140 4.513 4.340 0.056 0.000 0.276 62 L C 0.663 177.602 176.870 0.114 0.000 1.213 62 L CA 0.221 55.080 54.840 0.031 0.000 0.843 62 L CB 0.417 42.477 42.059 0.002 0.000 1.107 62 L HN -0.206 nan 8.230 nan 0.000 0.487 63 R N 2.850 123.431 120.500 0.136 0.000 3.436 63 R HA 0.247 4.621 4.340 0.056 0.000 0.247 63 R C 0.356 176.844 176.300 0.312 0.000 1.434 63 R CA -0.121 56.113 56.100 0.222 0.000 1.543 63 R CB 0.047 30.459 30.300 0.187 0.000 1.289 63 R HN 0.563 nan 8.270 nan 0.000 0.664 64 L N 0.187 121.549 121.223 0.232 0.000 2.612 64 L HA 0.211 4.585 4.340 0.056 0.000 0.230 64 L C 0.315 177.044 176.870 -0.235 0.000 1.140 64 L CA 0.088 54.958 54.840 0.049 0.000 0.896 64 L CB -0.067 41.820 42.059 -0.287 0.000 1.065 64 L HN 0.362 nan 8.230 nan 0.000 0.447 65 W N 0.327 121.651 121.300 0.040 0.000 2.850 65 W HA 0.391 5.094 4.660 0.070 0.000 0.349 65 W C -0.295 176.161 176.519 -0.105 0.000 1.133 65 W CA -0.728 56.587 57.345 -0.050 0.000 1.117 65 W CB 1.582 31.059 29.460 0.029 0.000 1.442 65 W HN -0.085 nan 8.180 nan 0.000 0.575 66 N N 1.294 120.060 118.700 0.109 0.000 2.457 66 N HA 0.408 5.181 4.740 0.056 0.000 0.290 66 N C -1.294 174.229 175.510 0.021 0.000 1.232 66 N CA -0.726 52.323 53.050 -0.002 0.000 0.852 66 N CB 2.058 40.474 38.487 -0.119 0.000 1.313 66 N HN 0.360 nan 8.380 nan 0.000 0.522 67 N N -0.280 118.421 118.700 0.002 0.000 2.336 67 N HA 0.127 4.901 4.740 0.056 0.000 0.290 67 N C -0.852 174.654 175.510 -0.006 0.000 1.058 67 N CA -0.423 52.626 53.050 -0.002 0.000 0.865 67 N CB 1.930 40.416 38.487 -0.002 0.000 1.581 67 N HN 0.518 nan 8.380 nan 0.000 0.480 68 D N 1.008 121.403 120.400 -0.008 0.000 4.092 68 D HA -0.401 4.272 4.640 0.056 0.000 0.241 68 D C 0.866 177.162 176.300 -0.007 0.000 0.686 68 D CA 1.713 55.709 54.000 -0.007 0.000 0.904 68 D CB -0.486 40.311 40.800 -0.005 0.000 0.399 68 D HN 0.513 nan 8.370 nan 0.000 0.335 69 N N 1.469 120.168 118.700 -0.002 0.000 2.007 69 N HA -0.066 4.707 4.740 0.056 0.000 0.197 69 N C 0.987 176.499 175.510 0.002 0.000 1.050 69 N CA 2.215 55.266 53.050 0.002 0.000 0.856 69 N CB -0.953 37.538 38.487 0.007 0.000 1.050 69 N HN 0.788 nan 8.380 nan 0.000 0.423 70 K N 1.825 122.230 120.400 0.008 0.000 2.401 70 K HA 0.309 4.663 4.320 0.056 0.000 0.278 70 K C 0.641 177.243 176.600 0.005 0.000 1.018 70 K CA -0.013 56.286 56.287 0.020 0.000 0.981 70 K CB -0.400 32.117 32.500 0.028 0.000 0.933 70 K HN 0.523 nan 8.250 nan 0.000 0.477 71 T N -2.623 111.941 114.554 0.016 0.000 2.938 71 T HA 0.506 4.890 4.350 0.056 0.000 0.285 71 T C -0.075 174.659 174.700 0.056 0.000 1.028 71 T CA -0.244 61.815 62.100 -0.068 0.000 1.005 71 T CB 0.284 69.075 68.868 -0.129 0.000 1.157 71 T HN 0.977 nan 8.240 nan 0.000 0.550 72 W N 0.437 121.756 121.300 0.032 0.000 7.062 72 W HA -0.179 4.507 4.660 0.044 0.000 0.409 72 W C 0.792 177.336 176.519 0.041 0.000 1.561 72 W CA 0.889 58.249 57.345 0.026 0.000 1.149 72 W CB -1.305 28.158 29.460 0.005 0.000 2.750 72 W HN 0.855 nan 8.180 nan 0.000 1.626 73 D N -0.428 120.088 120.400 0.194 0.000 2.615 73 D HA 0.002 4.676 4.640 0.056 0.000 0.259 73 D C 0.993 177.371 176.300 0.130 0.000 0.999 73 D CA 0.791 54.874 54.000 0.139 0.000 0.938 73 D CB 0.488 41.337 40.800 0.082 0.000 1.121 73 D HN -0.058 nan 8.370 nan 0.000 0.487 74 K N 1.581 122.076 120.400 0.159 0.000 2.203 74 K HA 0.272 4.626 4.320 0.056 0.000 0.251 74 K C -0.186 176.558 176.600 0.240 0.000 0.944 74 K CA -0.619 55.744 56.287 0.127 0.000 0.829 74 K CB 2.042 34.569 32.500 0.045 0.000 1.125 74 K HN 0.157 nan 8.250 nan 0.000 0.430 75 N N -1.184 117.600 118.700 0.140 0.000 2.530 75 N HA 0.095 4.869 4.740 0.056 0.000 0.283 75 N C 0.764 176.326 175.510 0.086 0.000 1.238 75 N CA -0.788 52.386 53.050 0.206 0.000 0.971 75 N CB 0.318 38.854 38.487 0.082 0.000 1.195 75 N HN 0.136 nan 8.380 nan 0.000 0.583 76 V N -0.111 119.895 119.914 0.154 0.000 2.594 76 V HA -0.179 3.974 4.120 0.056 0.000 0.253 76 V C 1.535 177.490 176.094 -0.231 0.000 1.069 76 V CA 1.834 64.124 62.300 -0.017 0.000 1.082 76 V CB -0.768 31.168 31.823 0.189 0.000 0.680 76 V HN 0.703 nan 8.190 nan 0.000 0.469 77 K N -0.701 119.508 120.400 -0.319 0.000 2.305 77 K HA -0.015 4.339 4.320 0.056 0.000 0.199 77 K C 1.617 178.095 176.600 -0.202 0.000 1.047 77 K CA 1.005 57.054 56.287 -0.397 0.000 0.976 77 K CB -0.116 32.053 32.500 -0.552 0.000 0.765 77 K HN 0.414 nan 8.250 nan 0.000 0.474 78 D N 1.104 121.373 120.400 -0.218 0.000 2.224 78 D HA -0.062 4.612 4.640 0.056 0.000 0.205 78 D C 1.258 177.378 176.300 -0.300 0.000 0.965 78 D CA 0.992 54.873 54.000 -0.197 0.000 0.852 78 D CB 0.213 40.921 40.800 -0.153 0.000 0.947 78 D HN 0.179 nan 8.370 nan 0.000 0.494 79 L N 0.422 121.334 121.223 -0.517 0.000 2.769 79 L HA 0.183 4.557 4.340 0.056 0.000 0.240 79 L C -0.058 176.397 176.870 -0.693 0.000 1.163 79 L CA -0.252 54.085 54.840 -0.839 0.000 0.962 79 L CB -0.204 40.849 42.059 -1.676 0.000 1.258 79 L HN -0.124 nan 8.230 nan 0.000 0.513 80 N N 0.586 119.119 118.700 -0.279 0.000 2.686 80 N HA -0.237 4.537 4.740 0.056 0.000 0.261 80 N C -0.850 174.724 175.510 0.107 0.000 1.001 80 N CA 0.951 53.992 53.050 -0.014 0.000 0.764 80 N CB -0.834 37.640 38.487 -0.021 0.000 0.898 80 N HN 0.237 nan 8.380 nan 0.000 0.544 81 Y N 0.721 120.993 120.300 -0.046 0.000 2.419 81 Y HA 0.365 4.950 4.550 0.058 0.000 0.328 81 Y C 1.268 177.201 175.900 0.055 0.000 1.162 81 Y CA -1.098 56.944 58.100 -0.097 0.000 1.174 81 Y CB 0.975 39.222 38.460 -0.356 0.000 1.228 81 Y HN 0.054 nan 8.280 nan 0.000 0.473 82 E N 1.068 121.367 120.200 0.165 0.000 2.292 82 E HA 0.597 4.981 4.350 0.056 0.000 0.258 82 E C -1.438 175.218 176.600 0.093 0.000 1.115 82 E CA -0.663 55.801 56.400 0.107 0.000 0.929 82 E CB 0.992 30.702 29.700 0.016 0.000 1.161 82 E HN 0.269 nan 8.360 nan 0.000 0.453 83 L N 1.256 122.493 121.223 0.022 0.000 2.408 83 L HA 0.371 4.745 4.340 0.056 0.000 0.268 83 L C -1.345 175.446 176.870 -0.132 0.000 0.986 83 L CA -0.626 54.175 54.840 -0.065 0.000 0.820 83 L CB 1.362 43.332 42.059 -0.149 0.000 1.303 83 L HN 0.310 nan 8.230 nan 0.000 0.411 84 L N 4.824 125.964 121.223 -0.139 0.000 2.295 84 L HA 0.609 4.982 4.340 0.056 0.000 0.281 84 L C -0.913 175.845 176.870 -0.186 0.000 1.018 84 L CA -0.224 54.531 54.840 -0.141 0.000 0.841 84 L CB 0.652 42.648 42.059 -0.105 0.000 1.218 84 L HN 0.326 nan 8.230 nan 0.000 0.424 85 I N 6.450 126.921 120.570 -0.165 0.000 2.312 85 I HA 0.392 4.595 4.170 0.056 0.000 0.290 85 I C -0.243 175.915 176.117 0.068 0.000 1.008 85 I CA -0.628 60.596 61.300 -0.127 0.000 1.226 85 I CB 1.057 38.916 38.000 -0.235 0.000 1.371 85 I HN 0.215 nan 8.210 nan 0.000 0.468 86 V N 4.795 124.746 119.914 0.062 0.000 2.487 86 V HA 0.281 4.435 4.120 0.056 0.000 0.298 86 V C 0.488 176.737 176.094 0.259 0.000 1.028 86 V CA -0.598 61.800 62.300 0.163 0.000 0.860 86 V CB 2.025 33.897 31.823 0.081 0.000 0.991 86 V HN 0.861 nan 8.190 nan 0.000 0.427 87 S N 3.710 119.565 115.700 0.258 0.000 2.531 87 S HA 0.325 4.828 4.470 0.056 0.000 0.279 87 S C -0.244 174.454 174.600 0.163 0.000 1.305 87 S CA -0.073 58.276 58.200 0.248 0.000 1.058 87 S CB 0.435 63.700 63.200 0.109 0.000 0.899 87 S HN 0.775 nan 8.310 nan 0.000 0.493 88 Q N 4.483 124.398 119.800 0.193 0.000 3.255 88 Q HA 0.306 4.680 4.340 0.056 0.000 0.231 88 Q C 0.044 176.038 176.000 -0.009 0.000 0.935 88 Q CA -0.521 55.297 55.803 0.024 0.000 0.714 88 Q CB -0.016 28.748 28.738 0.043 0.000 1.345 88 Q HN 0.778 nan 8.270 nan 0.000 0.463 89 F N 0.096 120.063 119.950 0.028 0.000 2.293 89 F HA 0.034 4.606 4.527 0.075 0.000 0.300 89 F C 1.741 177.592 175.800 0.084 0.000 1.086 89 F CA 1.031 59.109 58.000 0.130 0.000 1.375 89 F CB -0.801 38.236 39.000 0.062 0.000 1.045 89 F HN 0.408 nan 8.300 nan 0.000 0.516 90 T N -1.173 112.814 114.554 -0.945 0.000 3.179 90 T HA -0.101 4.282 4.350 0.056 0.000 0.269 90 T C 1.368 175.959 174.700 -0.182 0.000 1.187 90 T CA 1.118 62.842 62.100 -0.627 0.000 1.054 90 T CB -1.035 67.347 68.868 -0.810 0.000 0.874 90 T HN 0.560 nan 8.240 nan 0.000 0.568 91 L N -1.542 119.583 121.223 -0.162 0.000 2.477 91 L HA 0.364 4.738 4.340 0.056 0.000 0.220 91 L C 1.272 177.957 176.870 -0.309 0.000 1.106 91 L CA 0.273 54.962 54.840 -0.253 0.000 0.851 91 L CB 0.045 41.891 42.059 -0.354 0.000 0.994 91 L HN 0.271 nan 8.230 nan 0.000 0.462 92 F N -0.312 119.742 119.950 0.174 0.000 2.727 92 F HA 0.269 4.845 4.527 0.083 0.000 0.302 92 F C 1.794 177.725 175.800 0.218 0.000 1.097 92 F CA -0.627 57.488 58.000 0.192 0.000 1.330 92 F CB -0.624 38.497 39.000 0.200 0.000 1.084 92 F HN -0.101 nan 8.300 nan 0.000 0.578 93 G N 2.126 111.181 108.800 0.424 0.000 2.101 93 G HA2 -0.206 3.787 3.960 0.056 0.000 0.262 93 G HA3 -0.206 3.787 3.960 0.056 0.000 0.262 93 G C 0.101 175.089 174.900 0.148 0.000 1.041 93 G CA -0.098 45.252 45.100 0.418 0.000 1.002 93 G HN 0.155 nan 8.290 nan 0.000 0.403 94 N N 1.283 120.005 118.700 0.036 0.000 2.430 94 N HA 0.154 4.927 4.740 0.056 0.000 0.265 94 N C 1.025 176.504 175.510 -0.052 0.000 1.100 94 N CA 0.260 53.310 53.050 0.000 0.000 0.961 94 N CB 1.235 39.710 38.487 -0.021 0.000 1.075 94 N HN 0.459 nan 8.380 nan 0.000 0.478 95 T N 0.295 114.834 114.554 -0.025 0.000 3.252 95 T HA 0.213 4.597 4.350 0.056 0.000 0.286 95 T C 1.346 176.029 174.700 -0.028 0.000 1.013 95 T CA 0.271 62.348 62.100 -0.038 0.000 0.914 95 T CB 0.031 68.879 68.868 -0.035 0.000 1.131 95 T HN 0.467 nan 8.240 nan 0.000 0.529 96 K N 1.190 121.579 120.400 -0.017 0.000 2.057 96 K HA 0.402 4.755 4.320 0.056 0.000 0.206 96 K C 1.339 177.929 176.600 -0.017 0.000 1.050 96 K CA 1.489 57.770 56.287 -0.009 0.000 0.935 96 K CB -0.959 31.544 32.500 0.005 0.000 0.715 96 K HN 0.862 nan 8.250 nan 0.000 0.439 97 K N 0.217 120.601 120.400 -0.027 0.000 2.413 97 K HA 0.594 4.948 4.320 0.056 0.000 0.257 97 K C 0.486 177.058 176.600 -0.046 0.000 0.946 97 K CA -0.284 55.985 56.287 -0.030 0.000 0.823 97 K CB 0.051 32.536 32.500 -0.024 0.000 1.109 97 K HN 1.765 nan 8.250 nan 0.000 0.427 98 G N 1.366 110.142 108.800 -0.039 0.000 2.728 98 G HA2 -0.211 3.783 3.960 0.056 0.000 0.686 98 G HA3 -0.211 3.783 3.960 0.056 0.000 0.686 98 G C 0.428 175.298 174.900 -0.049 0.000 1.337 98 G CA 0.012 45.085 45.100 -0.045 0.000 0.861 98 G HN 0.853 nan 8.290 nan 0.000 0.597 99 N N 0.654 119.330 118.700 -0.041 0.000 2.409 99 N HA 0.210 4.984 4.740 0.056 0.000 0.179 99 N C 1.567 177.051 175.510 -0.043 0.000 1.032 99 N CA 1.185 54.213 53.050 -0.037 0.000 0.898 99 N CB -0.082 38.389 38.487 -0.026 0.000 0.971 99 N HN 0.989 nan 8.380 nan 0.000 0.441 100 K N 2.334 122.701 120.400 -0.055 0.000 2.276 100 K HA 0.266 4.619 4.320 0.056 0.000 0.283 100 K C -2.582 173.937 176.600 -0.135 0.000 1.044 100 K CA -1.602 54.641 56.287 -0.073 0.000 0.944 100 K CB -0.124 32.335 32.500 -0.068 0.000 1.012 100 K HN 0.016 nan 8.250 nan 0.000 0.472 101 P HA 0.381 nan 4.420 nan 0.000 0.290 101 P C -1.414 175.474 177.300 -0.686 0.000 1.275 101 P CA -0.319 62.616 63.100 -0.274 0.000 0.841 101 P CB 1.329 32.965 31.700 -0.107 0.000 1.042 102 D N 1.116 121.131 120.400 -0.643 0.000 2.391 102 D HA 0.349 5.023 4.640 0.056 0.000 0.245 102 D C -0.396 175.515 176.300 -0.649 0.000 1.069 102 D CA -0.559 52.946 54.000 -0.825 0.000 0.831 102 D CB 0.519 40.971 40.800 -0.579 0.000 1.204 102 D HN 0.113 nan 8.370 nan 0.000 0.503 103 F N 1.591 121.517 119.950 -0.040 0.000 2.693 103 F HA 0.178 4.736 4.527 0.053 0.000 0.303 103 F C 1.766 177.658 175.800 0.154 0.000 1.097 103 F CA -0.387 57.696 58.000 0.138 0.000 1.330 103 F CB -0.433 38.737 39.000 0.283 0.000 1.067 103 F HN 0.480 nan 8.300 nan 0.000 0.565 104 H N 0.616 119.750 119.070 0.107 0.000 2.472 104 H HA -0.156 4.434 4.556 0.057 0.000 0.296 104 H C 2.020 177.346 175.328 -0.004 0.000 1.120 104 H CA 1.308 57.382 56.048 0.044 0.000 1.250 104 H CB -0.296 29.469 29.762 0.005 0.000 1.366 104 H HN 0.324 nan 8.280 nan 0.000 0.524 105 L N -0.152 121.138 121.223 0.112 0.000 2.592 105 L HA 0.232 4.606 4.340 0.056 0.000 0.227 105 L C 1.342 177.957 176.870 -0.424 0.000 1.127 105 L CA -0.157 54.597 54.840 -0.143 0.000 0.884 105 L CB -0.167 41.845 42.059 -0.078 0.000 1.065 105 L HN 0.132 nan 8.230 nan 0.000 0.457 106 A N 0.353 123.107 122.820 -0.110 0.000 2.292 106 A HA 0.204 4.557 4.320 0.056 0.000 0.265 106 A C 0.399 177.877 177.584 -0.175 0.000 1.133 106 A CA -0.073 51.894 52.037 -0.117 0.000 0.807 106 A CB 0.397 19.553 19.000 0.260 0.000 1.102 106 A HN 0.114 nan 8.150 nan 0.000 0.502 107 K N 0.084 120.443 120.400 -0.069 0.000 2.087 107 K HA 0.177 4.530 4.320 0.056 0.000 0.255 107 K C 0.116 176.718 176.600 0.004 0.000 0.988 107 K CA -0.524 55.741 56.287 -0.037 0.000 0.915 107 K CB 0.603 33.123 32.500 0.033 0.000 1.043 107 K HN 0.769 nan 8.250 nan 0.000 0.457 108 E N 2.586 122.785 120.200 -0.002 0.000 2.413 108 E HA 0.001 4.385 4.350 0.056 0.000 0.263 108 E C -1.969 174.662 176.600 0.052 0.000 1.015 108 E CA -1.375 55.028 56.400 0.005 0.000 0.916 108 E CB 0.969 30.669 29.700 -0.000 0.000 0.947 108 E HN 0.286 nan 8.360 nan 0.000 0.440 109 P HA -0.030 nan 4.420 nan 0.000 0.223 109 P C 0.633 178.059 177.300 0.211 0.000 1.151 109 P CA 0.862 64.055 63.100 0.155 0.000 0.787 109 P CB 0.301 32.026 31.700 0.042 0.000 0.788 110 N N -0.058 118.706 118.700 0.107 0.000 2.300 110 N HA -0.070 4.704 4.740 0.056 0.000 0.179 110 N C 1.615 177.158 175.510 0.054 0.000 1.016 110 N CA 0.885 53.981 53.050 0.077 0.000 0.876 110 N CB -0.114 38.403 38.487 0.050 0.000 0.979 110 N HN 0.324 nan 8.380 nan 0.000 0.432 111 E N 1.221 121.455 120.200 0.057 0.000 2.072 111 E HA -0.030 4.354 4.350 0.056 0.000 0.190 111 E C 2.035 178.691 176.600 0.093 0.000 0.982 111 E CA 0.684 57.116 56.400 0.053 0.000 0.803 111 E CB 0.009 29.725 29.700 0.027 0.000 0.755 111 E HN 0.281 nan 8.360 nan 0.000 0.453 112 A N 1.607 124.502 122.820 0.125 0.000 1.865 112 A HA -0.200 4.153 4.320 0.056 0.000 0.217 112 A C 2.214 179.763 177.584 -0.058 0.000 1.191 112 A CA 1.406 53.557 52.037 0.190 0.000 0.623 112 A CB -0.720 18.503 19.000 0.372 0.000 0.826 112 A HN 0.276 nan 8.150 nan 0.000 0.444 113 L N -0.404 120.588 121.223 -0.387 0.000 2.013 113 L HA -0.165 4.208 4.340 0.056 0.000 0.212 113 L C 2.165 178.881 176.870 -0.256 0.000 1.073 113 L CA 2.439 56.758 54.840 -0.869 0.000 0.753 113 L CB -0.693 41.044 42.059 -0.537 0.000 0.890 113 L HN 0.359 nan 8.230 nan 0.000 0.432 114 I N -1.059 119.481 120.570 -0.051 0.000 2.226 114 I HA -0.240 3.964 4.170 0.056 0.000 0.245 114 I C 2.249 178.464 176.117 0.163 0.000 1.100 114 I CA 1.358 62.690 61.300 0.053 0.000 1.374 114 I CB -0.726 37.308 38.000 0.056 0.000 1.057 114 I HN 0.370 nan 8.210 nan 0.000 0.413 115 F N 0.356 120.340 119.950 0.057 0.000 2.126 115 F HA -0.275 4.284 4.527 0.053 0.000 0.299 115 F C 2.491 178.419 175.800 0.214 0.000 1.096 115 F CA 2.159 60.252 58.000 0.156 0.000 1.255 115 F CB -1.077 38.030 39.000 0.178 0.000 0.997 115 F HN 0.350 nan 8.300 nan 0.000 0.479 116 Y N 0.750 121.053 120.300 0.006 0.000 2.163 116 Y HA -0.231 4.348 4.550 0.049 0.000 0.288 116 Y C 2.310 178.189 175.900 -0.035 0.000 1.136 116 Y CA 1.939 60.010 58.100 -0.048 0.000 1.147 116 Y CB -0.749 37.685 38.460 -0.043 0.000 0.987 116 Y HN -0.028 nan 8.280 nan 0.000 0.509 117 N N 0.967 119.721 118.700 0.089 0.000 2.061 117 N HA -0.248 4.526 4.740 0.056 0.000 0.193 117 N C 2.117 177.605 175.510 -0.037 0.000 1.030 117 N CA 2.538 55.586 53.050 -0.004 0.000 0.856 117 N CB -0.825 37.700 38.487 0.065 0.000 1.023 117 N HN 0.569 nan 8.380 nan 0.000 0.424 118 K N 1.348 121.753 120.400 0.008 0.000 2.089 118 K HA -0.116 4.237 4.320 0.056 0.000 0.210 118 K C 2.222 178.908 176.600 0.144 0.000 1.048 118 K CA 1.662 57.974 56.287 0.042 0.000 0.926 118 K CB -1.196 31.331 32.500 0.044 0.000 0.714 118 K HN 0.273 nan 8.250 nan 0.000 0.448 119 I N 0.369 120.945 120.570 0.010 0.000 2.163 119 I HA -0.220 3.984 4.170 0.056 0.000 0.240 119 I C 2.431 178.543 176.117 -0.008 0.000 1.081 119 I CA 1.043 62.280 61.300 -0.104 0.000 1.353 119 I CB -0.264 37.566 38.000 -0.283 0.000 1.054 119 I HN 0.224 nan 8.210 nan 0.000 0.407 120 I N 0.659 121.179 120.570 -0.083 0.000 2.145 120 I HA -0.356 3.848 4.170 0.056 0.000 0.244 120 I C 2.240 178.401 176.117 0.074 0.000 1.075 120 I CA 1.846 63.134 61.300 -0.020 0.000 1.332 120 I CB -1.411 36.440 38.000 -0.249 0.000 1.033 120 I HN 0.304 nan 8.210 nan 0.000 0.410 121 D N 0.591 121.014 120.400 0.039 0.000 2.092 121 D HA -0.222 4.452 4.640 0.056 0.000 0.193 121 D C 2.148 178.508 176.300 0.100 0.000 0.994 121 D CA 1.369 55.406 54.000 0.061 0.000 0.828 121 D CB -0.041 40.784 40.800 0.042 0.000 0.963 121 D HN 0.221 nan 8.370 nan 0.000 0.450 122 E N -0.398 119.882 120.200 0.134 0.000 2.077 122 E HA -0.140 4.244 4.350 0.056 0.000 0.193 122 E C 1.947 178.589 176.600 0.071 0.000 0.989 122 E CA 0.637 57.114 56.400 0.129 0.000 0.800 122 E CB -0.635 29.196 29.700 0.217 0.000 0.746 122 E HN 0.219 nan 8.360 nan 0.000 0.452 123 F N 1.000 120.948 119.950 -0.004 0.000 2.176 123 F HA -0.240 4.318 4.527 0.052 0.000 0.301 123 F C 2.077 177.903 175.800 0.042 0.000 1.071 123 F CA 1.664 59.663 58.000 -0.003 0.000 1.289 123 F CB -0.092 38.886 39.000 -0.036 0.000 1.028 123 F HN 0.070 nan 8.300 nan 0.000 0.494 124 K N -0.610 119.923 120.400 0.222 0.000 2.186 124 K HA -0.111 4.243 4.320 0.056 0.000 0.202 124 K C 1.961 178.628 176.600 0.111 0.000 1.052 124 K CA 0.837 57.204 56.287 0.133 0.000 0.965 124 K CB -0.116 32.425 32.500 0.067 0.000 0.746 124 K HN 0.071 nan 8.250 nan 0.000 0.457 125 K N 1.228 121.688 120.400 0.101 0.000 2.365 125 K HA -0.094 4.260 4.320 0.056 0.000 0.199 125 K C 1.407 178.062 176.600 0.091 0.000 1.045 125 K CA 1.074 57.409 56.287 0.080 0.000 0.962 125 K CB 0.308 32.850 32.500 0.069 0.000 0.759 125 K HN 0.116 nan 8.250 nan 0.000 0.469 126 Q N -1.170 118.699 119.800 0.115 0.000 2.282 126 Q HA 0.031 4.405 4.340 0.056 0.000 0.206 126 Q C -0.085 176.029 176.000 0.190 0.000 0.878 126 Q CA -0.082 55.782 55.803 0.102 0.000 0.944 126 Q CB 0.524 29.277 28.738 0.025 0.000 1.100 126 Q HN 0.206 nan 8.270 nan 0.000 0.509 127 Y N 0.032 120.370 120.300 0.064 0.000 3.118 127 Y HA 0.392 4.975 4.550 0.054 0.000 0.255 127 Y C -1.086 174.836 175.900 0.037 0.000 2.080 127 Y CA -1.223 56.911 58.100 0.056 0.000 0.883 127 Y CB 0.392 38.904 38.460 0.087 0.000 1.413 127 Y HN -0.152 nan 8.280 nan 0.000 0.559 128 N N 1.425 119.977 118.700 -0.246 0.000 2.284 128 N HA 0.135 4.908 4.740 0.056 0.000 0.300 128 N C -0.124 175.224 175.510 -0.269 0.000 1.047 128 N CA -0.010 52.839 53.050 -0.335 0.000 0.821 128 N CB 1.737 39.860 38.487 -0.607 0.000 1.337 128 N HN 0.635 nan 8.380 nan 0.000 0.482 129 D N 1.432 121.751 120.400 -0.134 0.000 2.149 129 D HA -0.150 4.524 4.640 0.056 0.000 0.198 129 D C 0.184 176.415 176.300 -0.115 0.000 0.990 129 D CA 1.552 55.500 54.000 -0.087 0.000 0.839 129 D CB 0.231 41.002 40.800 -0.049 0.000 0.948 129 D HN 0.558 nan 8.370 nan 0.000 0.460 130 D N -0.598 119.712 120.400 -0.150 0.000 2.328 130 D HA 0.003 4.677 4.640 0.056 0.000 0.226 130 D C 1.214 177.422 176.300 -0.152 0.000 1.066 130 D CA 0.134 54.059 54.000 -0.124 0.000 0.861 130 D CB 0.300 41.040 40.800 -0.100 0.000 0.912 130 D HN 0.293 nan 8.370 nan 0.000 0.521 131 K N 0.302 120.558 120.400 -0.239 0.000 2.353 131 K HA 0.184 4.537 4.320 0.056 0.000 0.195 131 K C 0.509 177.041 176.600 -0.112 0.000 1.031 131 K CA -0.051 56.103 56.287 -0.222 0.000 1.079 131 K CB 1.730 33.923 32.500 -0.513 0.000 0.857 131 K HN 0.101 nan 8.250 nan 0.000 0.535 132 I N 2.315 122.817 120.570 -0.113 0.000 2.359 132 I HA 0.252 4.456 4.170 0.056 0.000 0.284 132 I C -0.230 175.826 176.117 -0.102 0.000 1.018 132 I CA -0.709 60.519 61.300 -0.120 0.000 1.173 132 I CB 1.112 39.044 38.000 -0.114 0.000 1.326 132 I HN -0.269 nan 8.210 nan 0.000 0.462 133 K N 6.296 126.636 120.400 -0.099 0.000 2.166 133 K HA 0.800 5.154 4.320 0.056 0.000 0.245 133 K C -0.497 176.073 176.600 -0.050 0.000 0.967 133 K CA -0.510 55.742 56.287 -0.058 0.000 0.863 133 K CB 2.415 34.890 32.500 -0.042 0.000 1.107 133 K HN 0.660 nan 8.250 nan 0.000 0.436 134 I N -2.679 117.897 120.570 0.010 0.000 2.994 134 I HA 0.752 4.956 4.170 0.056 0.000 0.306 134 I C 0.119 176.303 176.117 0.112 0.000 1.195 134 I CA -1.037 60.314 61.300 0.085 0.000 1.001 134 I CB 2.213 40.301 38.000 0.147 0.000 1.244 134 I HN 0.515 nan 8.210 nan 0.000 0.437 135 G N 1.742 110.639 108.800 0.160 0.000 2.510 135 G HA2 0.422 4.415 3.960 0.056 0.000 0.280 135 G HA3 0.422 4.415 3.960 0.056 0.000 0.280 135 G C -1.158 173.829 174.900 0.144 0.000 1.386 135 G CA -0.811 44.362 45.100 0.122 0.000 1.047 135 G HN 0.856 nan 8.290 nan 0.000 0.527 136 K N -0.243 120.215 120.400 0.097 0.000 2.293 136 K HA 0.353 4.707 4.320 0.056 0.000 0.267 136 K C -0.857 175.790 176.600 0.079 0.000 1.010 136 K CA -0.728 55.622 56.287 0.105 0.000 0.875 136 K CB 0.664 33.213 32.500 0.082 0.000 1.106 136 K HN 0.229 nan 8.250 nan 0.000 0.450 137 F N 3.508 123.421 119.950 -0.060 0.000 2.607 137 F HA 0.150 4.710 4.527 0.054 0.000 0.374 137 F C 1.296 177.057 175.800 -0.065 0.000 1.104 137 F CA 1.640 59.548 58.000 -0.153 0.000 1.296 137 F CB 0.439 39.312 39.000 -0.212 0.000 1.085 137 F HN 0.902 nan 8.300 nan 0.000 0.584 138 G N 4.928 113.209 108.800 -0.866 0.000 2.412 138 G HA2 -0.333 3.661 3.960 0.056 0.000 0.297 138 G HA3 -0.333 3.661 3.960 0.056 0.000 0.297 138 G C -0.339 174.442 174.900 -0.198 0.000 0.965 138 G CA 0.456 45.220 45.100 -0.559 0.000 1.134 138 G HN 0.879 nan 8.290 nan 0.000 0.511 139 N N -1.452 117.172 118.700 -0.126 0.000 2.262 139 N HA 0.382 5.155 4.740 0.056 0.000 0.295 139 N C -0.780 174.727 175.510 -0.006 0.000 1.161 139 N CA -0.852 52.187 53.050 -0.018 0.000 0.767 139 N CB 1.702 40.202 38.487 0.022 0.000 1.499 139 N HN 0.170 nan 8.380 nan 0.000 0.476 140 Y N 1.880 122.167 120.300 -0.021 0.000 2.526 140 Y HA 0.162 4.752 4.550 0.066 0.000 0.330 140 Y C -0.353 175.544 175.900 -0.005 0.000 1.156 140 Y CA 0.649 58.740 58.100 -0.015 0.000 1.419 140 Y CB 0.367 38.821 38.460 -0.010 0.000 1.250 140 Y HN 0.345 nan 8.280 nan 0.000 0.540 141 M N 4.967 124.344 119.600 -0.370 0.000 2.531 141 M HA 0.247 4.760 4.480 0.056 0.000 0.286 141 M C -1.561 174.625 176.300 -0.190 0.000 1.232 141 M CA -0.818 54.420 55.300 -0.103 0.000 0.877 141 M CB 2.492 35.041 32.600 -0.085 0.000 1.726 141 M HN 0.669 nan 8.290 nan 0.000 0.463 142 N N 2.038 120.766 118.700 0.047 0.000 2.504 142 N HA 0.660 5.433 4.740 0.056 0.000 0.280 142 N C -2.107 173.436 175.510 0.055 0.000 1.052 142 N CA -0.353 52.748 53.050 0.086 0.000 0.887 142 N CB 1.206 39.816 38.487 0.206 0.000 1.323 142 N HN 0.591 nan 8.380 nan 0.000 0.509 143 I N 2.030 122.622 120.570 0.038 0.000 2.410 143 I HA 0.310 4.514 4.170 0.056 0.000 0.286 143 I C -0.830 175.317 176.117 0.050 0.000 1.009 143 I CA -0.921 60.409 61.300 0.049 0.000 1.111 143 I CB 1.598 39.641 38.000 0.072 0.000 1.262 143 I HN 0.357 nan 8.210 nan 0.000 0.443 144 D N 6.679 127.103 120.400 0.040 0.000 2.317 144 D HA 0.347 5.021 4.640 0.056 0.000 0.252 144 D C -0.314 176.005 176.300 0.033 0.000 1.174 144 D CA -0.024 53.996 54.000 0.033 0.000 0.866 144 D CB 2.108 42.923 40.800 0.025 0.000 1.127 144 D HN 0.056 nan 8.370 nan 0.000 0.467 145 V N 2.205 122.142 119.914 0.038 0.000 2.604 145 V HA 0.313 4.467 4.120 0.056 0.000 0.305 145 V C 0.200 176.310 176.094 0.026 0.000 1.043 145 V CA -0.717 61.607 62.300 0.039 0.000 0.888 145 V CB 2.228 34.094 31.823 0.072 0.000 0.995 145 V HN 0.482 nan 8.190 nan 0.000 0.429 146 T N 4.211 118.774 114.554 0.016 0.000 3.016 146 T HA 0.279 4.662 4.350 0.056 0.000 0.335 146 T C 0.138 174.845 174.700 0.011 0.000 1.176 146 T CA -0.400 61.707 62.100 0.010 0.000 0.987 146 T CB -0.477 68.392 68.868 0.002 0.000 1.073 146 T HN 0.547 nan 8.240 nan 0.000 0.547 147 N N 3.151 121.860 118.700 0.015 0.000 2.497 147 N HA 0.038 4.811 4.740 0.056 0.000 0.268 147 N C -0.382 175.128 175.510 0.001 0.000 1.171 147 N CA -0.034 53.023 53.050 0.011 0.000 0.948 147 N CB 1.051 39.549 38.487 0.018 0.000 1.069 147 N HN 0.528 nan 8.380 nan 0.000 0.460 148 D N 1.847 122.240 120.400 -0.011 0.000 2.540 148 D HA 0.384 5.057 4.640 0.056 0.000 0.251 148 D C 0.786 177.062 176.300 -0.041 0.000 1.159 148 D CA -0.385 53.606 54.000 -0.015 0.000 0.974 148 D CB -0.293 40.512 40.800 0.008 0.000 0.996 148 D HN 0.768 nan 8.370 nan 0.000 0.512 149 G N 3.214 111.999 108.800 -0.026 0.000 4.278 149 G HA2 -0.093 3.901 3.960 0.056 0.000 0.160 149 G HA3 -0.093 3.901 3.960 0.056 0.000 0.160 149 G C -1.786 173.110 174.900 -0.007 0.000 2.002 149 G CA -0.197 44.886 45.100 -0.028 0.000 1.013 149 G HN 0.515 nan 8.290 nan 0.000 0.315 150 P HA 0.661 nan 4.420 nan 0.000 0.274 150 P C -1.026 176.278 177.300 0.005 0.000 1.256 150 P CA -0.154 62.945 63.100 -0.001 0.000 0.795 150 P CB 1.774 33.480 31.700 0.010 0.000 1.038 151 V N 0.535 120.444 119.914 -0.008 0.000 2.443 151 V HA 0.333 4.486 4.120 0.056 0.000 0.293 151 V C -0.135 175.967 176.094 0.014 0.000 1.021 151 V CA -0.287 62.024 62.300 0.018 0.000 0.848 151 V CB 1.625 33.437 31.823 -0.018 0.000 0.998 151 V HN 0.675 nan 8.190 nan 0.000 0.424 152 T N 6.506 121.083 114.554 0.038 0.000 2.809 152 T HA 0.648 5.032 4.350 0.056 0.000 0.284 152 T C -0.671 174.059 174.700 0.051 0.000 0.992 152 T CA -0.295 61.833 62.100 0.048 0.000 0.957 152 T CB 1.017 69.913 68.868 0.048 0.000 0.942 152 T HN 0.296 nan 8.240 nan 0.000 0.439 153 I N 3.493 124.102 120.570 0.064 0.000 2.498 153 I HA 0.388 4.591 4.170 0.056 0.000 0.290 153 I C -0.996 175.202 176.117 0.135 0.000 1.032 153 I CA -1.039 60.300 61.300 0.064 0.000 1.073 153 I CB 1.798 39.807 38.000 0.014 0.000 1.251 153 I HN 0.632 nan 8.210 nan 0.000 0.426 154 Y N 6.940 127.238 120.300 -0.002 0.000 2.352 154 Y HA 0.679 5.242 4.550 0.023 0.000 0.339 154 Y C -0.731 175.181 175.900 0.020 0.000 0.992 154 Y CA -0.838 57.267 58.100 0.008 0.000 1.100 154 Y CB 1.450 39.907 38.460 -0.004 0.000 1.192 154 Y HN 0.392 nan 8.280 nan 0.000 0.458 155 I N 5.793 126.005 120.570 -0.596 0.000 2.512 155 I HA 0.222 4.425 4.170 0.056 0.000 0.287 155 I C -1.399 174.348 176.117 -0.617 0.000 1.069 155 I CA -0.758 60.290 61.300 -0.420 0.000 1.056 155 I CB 1.855 39.788 38.000 -0.112 0.000 1.229 155 I HN 0.492 nan 8.210 nan 0.000 0.429 156 D N 4.430 124.574 120.400 -0.426 0.000 2.441 156 D HA 0.162 4.836 4.640 0.056 0.000 0.231 156 D C 1.210 177.472 176.300 -0.064 0.000 1.073 156 D CA -0.274 53.584 54.000 -0.238 0.000 0.850 156 D CB 1.636 42.396 40.800 -0.068 0.000 1.062 156 D HN 0.692 nan 8.370 nan 0.000 0.524 157 T N 1.206 115.751 114.554 -0.015 0.000 2.915 157 T HA -0.186 4.198 4.350 0.056 0.000 0.269 157 T C 1.174 175.931 174.700 0.094 0.000 1.071 157 T CA 0.924 63.030 62.100 0.009 0.000 1.132 157 T CB -0.325 68.591 68.868 0.079 0.000 0.878 157 T HN 0.355 nan 8.240 nan 0.000 0.479 158 H N 1.539 120.571 119.070 -0.064 0.000 2.606 158 H HA 0.240 4.834 4.556 0.062 0.000 0.283 158 H C 0.379 175.675 175.328 -0.054 0.000 1.084 158 H CA -0.210 55.793 56.048 -0.074 0.000 1.191 158 H CB -0.627 29.089 29.762 -0.077 0.000 1.289 158 H HN 0.472 nan 8.280 nan 0.000 0.628 159 D N -0.673 119.751 120.400 0.040 0.000 2.402 159 D HA 0.298 4.971 4.640 0.056 0.000 0.216 159 D C 0.935 177.199 176.300 -0.060 0.000 1.128 159 D CA 0.266 54.267 54.000 0.002 0.000 0.833 159 D CB 0.334 41.138 40.800 0.007 0.000 0.971 159 D HN 0.346 nan 8.370 nan 0.000 0.503 160 I N -0.295 120.210 120.570 -0.107 0.000 3.334 160 I HA 0.707 4.910 4.170 0.056 0.000 0.316 160 I C -1.122 174.898 176.117 -0.162 0.000 1.251 160 I CA -1.063 60.135 61.300 -0.170 0.000 0.929 160 I CB 1.959 39.762 38.000 -0.328 0.000 1.317 160 I HN -0.018 nan 8.210 nan 0.000 0.479 161 N N 0.000 118.605 118.700 -0.159 0.000 1.763 161 N HA 0.000 4.774 4.740 0.056 0.000 0.220 161 N CA 0.000 52.974 53.050 -0.126 0.000 0.885 161 N CB 0.000 38.428 38.487 -0.099 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667