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 2nyi_1_B DATA FIRST_RESID 2 DATA SEQUENCE ETQSFVVSVA GSDRVGIVHD FSWALKNISA NVESSRXACL GGDFAXIVLV DATA SEQUENCE SLNAKDGKLI QSALESALPG FQISTRRASX XXXXHVSPDT REYELYVEGP DATA SEQUENCE DSEGIVEAVT AVLAKKGANI VELETETLPA PFAGFTLFRX GSRVAFPFPL DATA SEQUENCE YQEVVTALSR VEEEFGVDID LEEVV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.616 176.600 0.027 0.000 1.382 2 E CA 0.000 56.409 56.400 0.015 0.000 0.976 2 E CB 0.000 29.709 29.700 0.015 0.000 0.812 3 T N 0.479 115.048 114.554 0.025 0.000 2.806 3 T HA 0.424 4.777 4.350 0.005 0.000 0.290 3 T C -0.431 174.286 174.700 0.028 0.000 0.966 3 T CA 0.101 62.227 62.100 0.043 0.000 1.060 3 T CB 1.240 70.130 68.868 0.037 0.000 0.927 3 T HN 0.180 nan 8.240 nan 0.000 0.485 4 Q N 2.093 121.922 119.800 0.048 0.000 2.359 4 Q HA 0.651 4.994 4.340 0.005 0.000 0.275 4 Q C -0.695 175.228 176.000 -0.127 0.000 1.082 4 Q CA -0.663 55.092 55.803 -0.080 0.000 0.849 4 Q CB 2.170 30.809 28.738 -0.165 0.000 1.377 4 Q HN 0.656 nan 8.270 nan 0.000 0.452 5 S N 0.521 116.047 115.700 -0.289 0.000 2.525 5 S HA 0.705 5.178 4.470 0.005 0.000 0.290 5 S C -1.258 173.041 174.600 -0.500 0.000 1.152 5 S CA -0.500 57.577 58.200 -0.205 0.000 1.072 5 S CB 0.377 63.512 63.200 -0.109 0.000 1.027 5 S HN 0.337 nan 8.310 nan 0.000 0.500 6 F N 0.842 120.805 119.950 0.022 0.000 2.556 6 F HA 0.529 5.059 4.527 0.006 0.000 0.314 6 F C -0.051 175.775 175.800 0.042 0.000 1.106 6 F CA -0.901 57.116 58.000 0.028 0.000 0.911 6 F CB 1.506 40.521 39.000 0.025 0.000 1.190 6 F HN 0.283 nan 8.300 nan 0.000 0.448 7 V N 4.702 124.733 119.914 0.196 0.000 2.394 7 V HA 0.734 4.857 4.120 0.005 0.000 0.282 7 V C -1.162 175.034 176.094 0.169 0.000 1.031 7 V CA -0.440 61.947 62.300 0.146 0.000 0.881 7 V CB 1.553 33.426 31.823 0.083 0.000 0.982 7 V HN 0.551 nan 8.190 nan 0.000 0.451 8 V N 6.042 126.058 119.914 0.169 0.000 2.540 8 V HA 0.569 4.692 4.120 0.005 0.000 0.302 8 V C 0.004 176.187 176.094 0.148 0.000 1.035 8 V CA -0.310 62.102 62.300 0.185 0.000 0.873 8 V CB 2.203 34.189 31.823 0.271 0.000 0.992 8 V HN 0.915 nan 8.190 nan 0.000 0.428 9 S N 3.141 118.920 115.700 0.133 0.000 2.501 9 S HA 0.800 5.272 4.470 0.005 0.000 0.301 9 S C -0.642 174.047 174.600 0.148 0.000 1.096 9 S CA -0.548 57.715 58.200 0.104 0.000 1.063 9 S CB 1.926 65.174 63.200 0.080 0.000 1.042 9 S HN 0.472 nan 8.310 nan 0.000 0.494 10 V N 1.952 121.957 119.914 0.151 0.000 2.638 10 V HA 0.892 5.015 4.120 0.005 0.000 0.306 10 V C -0.373 175.917 176.094 0.326 0.000 1.052 10 V CA -0.611 61.845 62.300 0.260 0.000 0.885 10 V CB 1.524 33.508 31.823 0.268 0.000 0.999 10 V HN 0.989 nan 8.190 nan 0.000 0.424 11 A N 2.940 125.992 122.820 0.387 0.000 2.455 11 A HA 1.054 5.376 4.320 0.005 0.000 0.300 11 A C -0.096 177.687 177.584 0.331 0.000 1.040 11 A CA 0.097 52.347 52.037 0.356 0.000 0.697 11 A CB 2.093 21.191 19.000 0.164 0.000 1.265 11 A HN 1.598 nan 8.150 nan 0.000 0.407 12 G N -0.393 108.549 108.800 0.237 0.000 2.427 12 G HA2 0.512 4.475 3.960 0.005 0.000 0.306 12 G HA3 0.512 4.475 3.960 0.005 0.000 0.306 12 G C -0.806 173.994 174.900 -0.167 0.000 1.280 12 G CA -0.181 44.720 45.100 -0.330 0.000 0.837 12 G HN 1.026 nan 8.290 nan 0.000 0.482 13 S N 0.457 115.937 115.700 -0.367 0.000 2.528 13 S HA 0.414 4.887 4.470 0.005 0.000 0.277 13 S C -0.138 174.482 174.600 0.034 0.000 1.297 13 S CA -0.170 57.963 58.200 -0.113 0.000 1.052 13 S CB 1.351 64.472 63.200 -0.132 0.000 0.917 13 S HN 0.607 nan 8.310 nan 0.000 0.492 14 D N 1.828 122.307 120.400 0.131 0.000 2.414 14 D HA 0.358 5.000 4.640 0.005 0.000 0.242 14 D C 0.283 176.643 176.300 0.099 0.000 1.129 14 D CA 0.069 54.177 54.000 0.180 0.000 0.885 14 D CB 0.430 41.350 40.800 0.199 0.000 1.198 14 D HN 0.668 nan 8.370 nan 0.000 0.437 15 R N 0.169 120.715 120.500 0.076 0.000 2.741 15 R HA 0.491 4.834 4.340 0.005 0.000 0.276 15 R C -1.473 174.842 176.300 0.027 0.000 1.028 15 R CA -1.065 55.065 56.100 0.049 0.000 0.865 15 R CB 0.309 30.642 30.300 0.054 0.000 1.268 15 R HN 0.096 nan 8.270 nan 0.000 0.475 16 V N 1.240 121.168 119.914 0.024 0.000 2.763 16 V HA 0.323 4.446 4.120 0.005 0.000 0.306 16 V C 1.485 177.581 176.094 0.003 0.000 1.059 16 V CA 1.897 64.208 62.300 0.017 0.000 1.138 16 V CB 0.798 32.629 31.823 0.014 0.000 0.940 16 V HN 1.102 nan 8.190 nan 0.000 0.489 17 G N 3.502 112.308 108.800 0.010 0.000 2.175 17 G HA2 -0.245 3.718 3.960 0.005 0.000 0.244 17 G HA3 -0.245 3.718 3.960 0.005 0.000 0.244 17 G C 0.599 175.492 174.900 -0.012 0.000 0.982 17 G CA 0.346 45.465 45.100 0.032 0.000 0.641 17 G HN 0.609 nan 8.290 nan 0.000 0.527 18 I N 0.411 120.900 120.570 -0.136 0.000 2.142 18 I HA -0.178 3.995 4.170 0.005 0.000 0.240 18 I C 2.760 178.763 176.117 -0.190 0.000 1.078 18 I CA 1.670 62.761 61.300 -0.347 0.000 1.343 18 I CB -0.600 36.886 38.000 -0.856 0.000 1.046 18 I HN 0.155 nan 8.210 nan 0.000 0.405 19 V N 0.570 120.449 119.914 -0.059 0.000 2.343 19 V HA -0.334 3.788 4.120 0.005 0.000 0.247 19 V C 2.520 178.707 176.094 0.155 0.000 1.051 19 V CA 2.168 64.513 62.300 0.075 0.000 1.036 19 V CB -1.081 30.813 31.823 0.118 0.000 0.654 19 V HN 0.532 nan 8.190 nan 0.000 0.451 20 H N 0.431 119.544 119.070 0.072 0.000 2.319 20 H HA -0.190 4.369 4.556 0.005 0.000 0.299 20 H C 2.138 177.546 175.328 0.132 0.000 1.092 20 H CA 2.133 58.242 56.048 0.101 0.000 1.302 20 H CB -0.007 29.791 29.762 0.061 0.000 1.373 20 H HN 0.418 nan 8.280 nan 0.000 0.497 21 D N 0.219 120.585 120.400 -0.057 0.000 2.123 21 D HA -0.170 4.473 4.640 0.005 0.000 0.196 21 D C 2.117 178.405 176.300 -0.020 0.000 0.992 21 D CA 0.905 54.852 54.000 -0.089 0.000 0.833 21 D CB -0.890 39.864 40.800 -0.078 0.000 0.954 21 D HN 0.361 nan 8.370 nan 0.000 0.455 22 F N 1.757 121.624 119.950 -0.138 0.000 2.069 22 F HA -0.245 4.284 4.527 0.004 0.000 0.298 22 F C 2.471 178.237 175.800 -0.056 0.000 1.113 22 F CA 1.591 59.535 58.000 -0.094 0.000 1.214 22 F CB -0.128 38.820 39.000 -0.086 0.000 0.978 22 F HN -0.168 nan 8.300 nan 0.000 0.474 23 S N -0.468 115.338 115.700 0.178 0.000 2.368 23 S HA -0.255 4.217 4.470 0.005 0.000 0.225 23 S C 1.556 176.106 174.600 -0.084 0.000 1.030 23 S CA 1.344 59.588 58.200 0.074 0.000 0.999 23 S CB -0.939 62.349 63.200 0.146 0.000 0.844 23 S HN 0.708 nan 8.310 nan 0.000 0.459 24 W N 2.295 123.426 121.300 -0.283 0.000 2.335 24 W HA -0.188 4.474 4.660 0.002 0.000 0.311 24 W C 2.490 178.883 176.519 -0.209 0.000 1.213 24 W CA 1.536 58.722 57.345 -0.265 0.000 1.274 24 W CB -0.569 28.662 29.460 -0.381 0.000 1.148 24 W HN 0.273 nan 8.180 nan 0.000 0.498 25 A N 0.254 123.127 122.820 0.089 0.000 1.883 25 A HA -0.233 4.090 4.320 0.005 0.000 0.217 25 A C 2.063 179.474 177.584 -0.289 0.000 1.186 25 A CA 2.003 54.015 52.037 -0.042 0.000 0.624 25 A CB -1.160 17.796 19.000 -0.074 0.000 0.822 25 A HN 0.400 nan 8.150 nan 0.000 0.444 26 L N -0.843 120.162 121.223 -0.363 0.000 2.017 26 L HA -0.207 4.135 4.340 0.005 0.000 0.208 26 L C 2.689 179.372 176.870 -0.310 0.000 1.073 26 L CA 2.025 56.660 54.840 -0.342 0.000 0.745 26 L CB -0.549 41.301 42.059 -0.348 0.000 0.894 26 L HN 0.491 nan 8.230 nan 0.000 0.432 27 K N 0.698 120.883 120.400 -0.357 0.000 2.063 27 K HA -0.257 4.066 4.320 0.005 0.000 0.208 27 K C 1.862 178.182 176.600 -0.466 0.000 1.048 27 K CA 1.991 58.052 56.287 -0.375 0.000 0.928 27 K CB -0.090 32.166 32.500 -0.407 0.000 0.713 27 K HN 0.172 nan 8.250 nan 0.000 0.442 28 N N 1.043 119.327 118.700 -0.692 0.000 2.289 28 N HA -0.140 4.603 4.740 0.005 0.000 0.184 28 N C 1.471 176.780 175.510 -0.336 0.000 1.016 28 N CA 1.365 54.025 53.050 -0.650 0.000 0.872 28 N CB -0.089 37.838 38.487 -0.933 0.000 0.973 28 N HN 0.448 nan 8.380 nan 0.000 0.433 29 I N -4.415 115.988 120.570 -0.279 0.000 3.904 29 I HA 0.397 4.569 4.170 0.005 0.000 0.333 29 I C -0.103 175.918 176.117 -0.161 0.000 1.361 29 I CA -0.317 60.870 61.300 -0.189 0.000 1.116 29 I CB 0.013 37.911 38.000 -0.171 0.000 1.028 29 I HN -0.153 nan 8.210 nan 0.000 0.398 30 S N 0.916 116.511 115.700 -0.175 0.000 3.561 30 S HA -0.167 4.306 4.470 0.005 0.000 0.318 30 S C 0.596 175.134 174.600 -0.103 0.000 1.181 30 S CA 0.612 58.734 58.200 -0.129 0.000 0.916 30 S CB -1.725 61.418 63.200 -0.096 0.000 0.966 30 S HN 0.911 nan 8.310 nan 0.000 0.550 31 A N 1.122 123.867 122.820 -0.125 0.000 2.310 31 A HA 0.690 5.012 4.320 0.005 0.000 0.299 31 A C 0.158 177.701 177.584 -0.069 0.000 1.147 31 A CA -0.476 51.507 52.037 -0.091 0.000 0.818 31 A CB 0.466 19.389 19.000 -0.129 0.000 1.096 31 A HN 0.340 nan 8.150 nan 0.000 0.495 32 N N 0.725 119.414 118.700 -0.019 0.000 2.362 32 N HA 0.380 5.123 4.740 0.005 0.000 0.298 32 N C -0.921 174.610 175.510 0.036 0.000 1.048 32 N CA -0.459 52.590 53.050 -0.001 0.000 0.858 32 N CB 1.910 40.400 38.487 0.005 0.000 1.218 32 N HN 0.292 nan 8.380 nan 0.000 0.488 33 V N 2.540 122.485 119.914 0.052 0.000 2.439 33 V HA 0.034 4.157 4.120 0.005 0.000 0.271 33 V C 1.417 177.552 176.094 0.067 0.000 1.040 33 V CA 0.274 62.629 62.300 0.092 0.000 1.002 33 V CB 0.407 32.303 31.823 0.122 0.000 1.000 33 V HN 0.659 nan 8.190 nan 0.000 0.477 34 E N 2.845 123.086 120.200 0.069 0.000 2.060 34 E HA 0.051 4.404 4.350 0.005 0.000 0.189 34 E C 0.573 177.198 176.600 0.042 0.000 0.974 34 E CA 0.986 57.415 56.400 0.048 0.000 0.808 34 E CB 0.357 30.084 29.700 0.045 0.000 0.768 34 E HN 0.807 nan 8.360 nan 0.000 0.453 35 S N -0.419 115.310 115.700 0.048 0.000 2.588 35 S HA 0.562 5.035 4.470 0.005 0.000 0.269 35 S C -0.831 173.789 174.600 0.034 0.000 1.157 35 S CA -0.850 57.370 58.200 0.034 0.000 0.824 35 S CB 2.012 65.225 63.200 0.021 0.000 1.126 35 S HN 0.125 nan 8.310 nan 0.000 0.464 36 S N 0.121 115.829 115.700 0.012 0.000 2.547 36 S HA 0.849 5.322 4.470 0.005 0.000 0.270 36 S C -1.122 173.459 174.600 -0.033 0.000 1.150 36 S CA -1.055 57.137 58.200 -0.013 0.000 0.850 36 S CB 1.769 64.955 63.200 -0.024 0.000 1.118 36 S HN 0.997 nan 8.310 nan 0.000 0.461 40 C N 2.281 121.518 119.300 -0.105 0.000 2.620 40 C HA 0.781 5.243 4.460 0.005 0.000 0.356 40 C C -1.495 173.497 174.990 0.003 0.000 1.082 40 C CA -0.252 58.748 59.018 -0.031 0.000 1.293 40 C CB 0.377 28.133 27.740 0.025 0.000 1.836 40 C HN 1.263 nan 8.230 nan 0.000 0.453 41 L N 3.857 125.091 121.223 0.017 0.000 2.549 41 L HA 0.764 5.107 4.340 0.005 0.000 0.259 41 L C 0.598 177.481 176.870 0.022 0.000 0.934 41 L CA 1.467 56.315 54.840 0.013 0.000 0.865 41 L CB 1.822 43.879 42.059 -0.002 0.000 1.352 41 L HN 1.057 nan 8.230 nan 0.000 0.410 42 G N 2.619 111.431 108.800 0.020 0.000 2.187 42 G HA2 0.045 4.008 3.960 0.005 0.000 0.261 42 G HA3 0.045 4.008 3.960 0.005 0.000 0.261 42 G C 1.142 176.057 174.900 0.025 0.000 1.000 42 G CA 1.089 46.200 45.100 0.019 0.000 0.718 42 G HN 2.295 nan 8.290 nan 0.000 0.519 43 G N -1.708 107.115 108.800 0.039 0.000 2.176 43 G HA2 -0.193 3.769 3.960 0.005 0.000 0.253 43 G HA3 -0.193 3.769 3.960 0.005 0.000 0.253 43 G C -0.031 174.908 174.900 0.064 0.000 0.979 43 G CA 0.733 45.862 45.100 0.048 0.000 0.641 43 G HN 0.853 nan 8.290 nan 0.000 0.530 44 D N -0.683 119.759 120.400 0.070 0.000 2.217 44 D HA 0.725 5.368 4.640 0.005 0.000 0.248 44 D C -0.450 175.950 176.300 0.168 0.000 1.008 44 D CA -0.302 53.755 54.000 0.095 0.000 0.914 44 D CB 1.355 42.186 40.800 0.051 0.000 1.182 44 D HN 0.149 nan 8.370 nan 0.000 0.451 45 F N 0.771 120.754 119.950 0.054 0.000 2.540 45 F HA 0.684 5.213 4.527 0.004 0.000 0.317 45 F C -1.038 174.813 175.800 0.086 0.000 1.104 45 F CA -0.451 57.602 58.000 0.088 0.000 0.913 45 F CB 1.227 40.334 39.000 0.178 0.000 1.170 45 F HN 0.402 nan 8.300 nan 0.000 0.450 49 V N 5.746 125.676 119.914 0.028 0.000 2.760 49 V HA 0.497 4.619 4.120 0.005 0.000 0.309 49 V C -0.506 175.664 176.094 0.127 0.000 1.077 49 V CA -0.581 61.765 62.300 0.077 0.000 0.910 49 V CB 2.521 34.439 31.823 0.158 0.000 1.008 49 V HN 0.455 nan 8.190 nan 0.000 0.424 50 L N 4.333 125.620 121.223 0.106 0.000 2.264 50 L HA 0.623 4.966 4.340 0.005 0.000 0.289 50 L C -0.693 176.256 176.870 0.132 0.000 1.044 50 L CA -0.437 54.468 54.840 0.108 0.000 0.807 50 L CB 1.622 43.720 42.059 0.065 0.000 1.192 50 L HN 0.409 nan 8.230 nan 0.000 0.425 51 V N 2.424 122.440 119.914 0.171 0.000 2.495 51 V HA 0.375 4.497 4.120 0.005 0.000 0.298 51 V C -0.033 176.181 176.094 0.201 0.000 1.031 51 V CA -0.532 61.869 62.300 0.169 0.000 0.871 51 V CB 2.047 33.966 31.823 0.160 0.000 0.988 51 V HN 0.710 nan 8.190 nan 0.000 0.432 52 S N 4.704 120.485 115.700 0.135 0.000 2.480 52 S HA 0.809 5.282 4.470 0.005 0.000 0.286 52 S C -0.717 173.964 174.600 0.134 0.000 1.180 52 S CA -0.333 57.949 58.200 0.136 0.000 1.075 52 S CB 1.072 64.314 63.200 0.069 0.000 0.996 52 S HN 0.542 nan 8.310 nan 0.000 0.487 53 L N 3.495 124.841 121.223 0.204 0.000 2.545 53 L HA 0.402 4.745 4.340 0.005 0.000 0.258 53 L C -0.573 176.398 176.870 0.168 0.000 0.942 53 L CA -0.308 54.610 54.840 0.131 0.000 0.855 53 L CB 1.866 43.942 42.059 0.027 0.000 1.374 53 L HN 0.696 nan 8.230 nan 0.000 0.411 54 N N 3.462 122.209 118.700 0.079 0.000 2.671 54 N HA 0.555 5.298 4.740 0.005 0.000 0.274 54 N C -0.993 174.561 175.510 0.074 0.000 1.188 54 N CA 0.434 53.527 53.050 0.071 0.000 1.065 54 N CB 0.264 38.770 38.487 0.031 0.000 1.415 54 N HN 0.737 nan 8.380 nan 0.000 0.511 55 A N 2.582 125.494 122.820 0.152 0.000 2.574 55 A HA 0.286 4.609 4.320 0.005 0.000 0.297 55 A C 0.260 177.996 177.584 0.254 0.000 1.062 55 A CA -0.760 51.358 52.037 0.135 0.000 0.686 55 A CB 1.436 20.445 19.000 0.015 0.000 1.285 55 A HN 0.527 nan 8.150 nan 0.000 0.403 56 K N -0.043 120.459 120.400 0.171 0.000 2.243 56 K HA 0.040 4.363 4.320 0.005 0.000 0.201 56 K C -0.198 176.557 176.600 0.258 0.000 1.051 56 K CA 1.491 57.879 56.287 0.170 0.000 0.970 56 K CB 0.085 32.637 32.500 0.086 0.000 0.755 56 K HN 0.878 nan 8.250 nan 0.000 0.465 57 D N -2.330 118.217 120.400 0.247 0.000 2.592 57 D HA 0.179 4.822 4.640 0.005 0.000 0.263 57 D C 0.334 176.634 176.300 -0.001 0.000 1.132 57 D CA -0.879 53.277 54.000 0.260 0.000 0.996 57 D CB 0.800 41.676 40.800 0.126 0.000 1.442 57 D HN -0.111 nan 8.370 nan 0.000 0.486 58 G N -0.786 107.976 108.800 -0.064 0.000 3.371 58 G HA2 0.002 3.965 3.960 0.005 0.000 0.248 58 G HA3 0.002 3.965 3.960 0.005 0.000 0.248 58 G C 0.741 175.505 174.900 -0.227 0.000 1.161 58 G CA -0.349 44.501 45.100 -0.417 0.000 0.796 58 G HN 0.363 nan 8.290 nan 0.000 0.539 59 K N -0.290 120.033 120.400 -0.128 0.000 2.063 59 K HA -0.082 4.241 4.320 0.005 0.000 0.208 59 K C 2.199 178.738 176.600 -0.103 0.000 1.048 59 K CA 0.886 57.124 56.287 -0.080 0.000 0.928 59 K CB -0.121 32.352 32.500 -0.044 0.000 0.713 59 K HN 0.320 nan 8.250 nan 0.000 0.442 60 L N 1.609 122.748 121.223 -0.139 0.000 2.056 60 L HA -0.103 4.240 4.340 0.005 0.000 0.207 60 L C 1.947 178.722 176.870 -0.158 0.000 1.078 60 L CA 1.406 56.166 54.840 -0.133 0.000 0.749 60 L CB -0.254 41.723 42.059 -0.136 0.000 0.901 60 L HN 0.128 nan 8.230 nan 0.000 0.433 61 I N -0.727 119.706 120.570 -0.227 0.000 2.127 61 I HA -0.351 3.822 4.170 0.005 0.000 0.241 61 I C 2.570 178.600 176.117 -0.146 0.000 1.075 61 I CA 1.660 62.825 61.300 -0.225 0.000 1.334 61 I CB -0.393 37.424 38.000 -0.304 0.000 1.040 61 I HN 0.389 nan 8.210 nan 0.000 0.405 62 Q N 1.293 121.026 119.800 -0.112 0.000 2.061 62 Q HA -0.211 4.132 4.340 0.005 0.000 0.204 62 Q C 2.324 178.301 176.000 -0.038 0.000 0.984 62 Q CA 2.816 58.590 55.803 -0.049 0.000 0.846 62 Q CB -0.312 28.410 28.738 -0.027 0.000 0.902 62 Q HN 0.610 nan 8.270 nan 0.000 0.421 63 S N -0.365 115.307 115.700 -0.048 0.000 2.368 63 S HA -0.102 4.370 4.470 0.005 0.000 0.225 63 S C 2.124 176.703 174.600 -0.035 0.000 1.030 63 S CA 1.076 59.257 58.200 -0.033 0.000 0.999 63 S CB -0.850 62.330 63.200 -0.033 0.000 0.844 63 S HN 0.485 nan 8.310 nan 0.000 0.459 64 A N 2.022 124.805 122.820 -0.062 0.000 1.902 64 A HA 0.157 4.480 4.320 0.005 0.000 0.217 64 A C 2.348 179.894 177.584 -0.062 0.000 1.181 64 A CA 1.379 53.377 52.037 -0.064 0.000 0.623 64 A CB -0.815 18.120 19.000 -0.108 0.000 0.818 64 A HN 0.534 nan 8.150 nan 0.000 0.443 65 L N -0.924 120.250 121.223 -0.082 0.000 2.109 65 L HA -0.145 4.198 4.340 0.005 0.000 0.207 65 L C 2.563 179.432 176.870 -0.002 0.000 1.086 65 L CA 1.295 56.096 54.840 -0.065 0.000 0.760 65 L CB -0.618 41.408 42.059 -0.055 0.000 0.910 65 L HN 0.469 nan 8.230 nan 0.000 0.437 66 E N -0.435 119.774 120.200 0.014 0.000 2.110 66 E HA -0.232 4.121 4.350 0.005 0.000 0.193 66 E C 2.334 178.955 176.600 0.034 0.000 0.988 66 E CA 1.516 57.940 56.400 0.040 0.000 0.804 66 E CB -0.056 29.664 29.700 0.034 0.000 0.745 66 E HN 0.286 nan 8.360 nan 0.000 0.458 67 S N 0.090 115.799 115.700 0.014 0.000 2.383 67 S HA -0.085 4.388 4.470 0.005 0.000 0.227 67 S C 2.020 176.626 174.600 0.010 0.000 1.026 67 S CA 1.015 59.223 58.200 0.014 0.000 0.981 67 S CB -0.016 63.190 63.200 0.010 0.000 0.818 67 S HN 0.317 nan 8.310 nan 0.000 0.472 68 A N 0.519 123.339 122.820 0.000 0.000 1.968 68 A HA 0.334 4.657 4.320 0.005 0.000 0.217 68 A C 1.084 178.649 177.584 -0.031 0.000 1.169 68 A CA 0.655 52.682 52.037 -0.016 0.000 0.638 68 A CB -0.173 18.813 19.000 -0.023 0.000 0.812 68 A HN 0.532 nan 8.150 nan 0.000 0.446 69 L N 1.290 122.507 121.223 -0.010 0.000 2.637 69 L HA 0.269 4.612 4.340 0.005 0.000 0.241 69 L C -2.655 174.335 176.870 0.200 0.000 1.398 69 L CA -1.846 52.992 54.840 -0.004 0.000 0.895 69 L CB 1.269 43.201 42.059 -0.212 0.000 1.183 69 L HN 0.073 nan 8.230 nan 0.000 0.497 70 P HA 0.085 nan 4.420 nan 0.000 0.268 70 P C 0.989 178.418 177.300 0.214 0.000 1.205 70 P CA 0.884 64.075 63.100 0.152 0.000 0.771 70 P CB 1.283 33.034 31.700 0.086 0.000 0.858 71 G N 1.157 110.034 108.800 0.127 0.000 2.205 71 G HA2 -0.255 3.707 3.960 0.005 0.000 0.261 71 G HA3 -0.255 3.707 3.960 0.005 0.000 0.261 71 G C -0.129 174.735 174.900 -0.059 0.000 0.980 71 G CA -0.329 44.782 45.100 0.018 0.000 0.632 71 G HN 0.442 nan 8.290 nan 0.000 0.533 72 F N 1.297 121.264 119.950 0.028 0.000 2.397 72 F HA 0.538 5.066 4.527 0.002 0.000 0.331 72 F C 1.053 176.888 175.800 0.058 0.000 1.090 72 F CA -0.604 57.425 58.000 0.048 0.000 1.065 72 F CB 1.138 40.172 39.000 0.057 0.000 1.184 72 F HN -0.023 nan 8.300 nan 0.000 0.499 73 Q N 3.720 123.649 119.800 0.215 0.000 2.314 73 Q HA 0.477 4.820 4.340 0.005 0.000 0.257 73 Q C -0.970 175.147 176.000 0.195 0.000 0.975 73 Q CA -0.048 55.849 55.803 0.157 0.000 0.933 73 Q CB 1.343 30.142 28.738 0.102 0.000 1.195 73 Q HN 0.508 nan 8.270 nan 0.000 0.426 74 I N 1.724 122.390 120.570 0.160 0.000 2.545 74 I HA 0.318 4.491 4.170 0.005 0.000 0.292 74 I C -0.376 175.811 176.117 0.116 0.000 1.040 74 I CA -0.555 60.840 61.300 0.158 0.000 1.068 74 I CB 2.184 40.278 38.000 0.157 0.000 1.251 74 I HN 0.528 nan 8.210 nan 0.000 0.424 75 S N 2.827 118.596 115.700 0.115 0.000 2.536 75 S HA 0.789 5.262 4.470 0.005 0.000 0.287 75 S C -0.776 173.887 174.600 0.105 0.000 1.101 75 S CA -0.592 57.665 58.200 0.095 0.000 0.950 75 S CB 2.117 65.368 63.200 0.084 0.000 1.056 75 S HN 0.509 nan 8.310 nan 0.000 0.481 76 T N 2.618 117.229 114.554 0.095 0.000 2.921 76 T HA 0.772 5.125 4.350 0.005 0.000 0.297 76 T C -0.615 174.175 174.700 0.149 0.000 1.013 76 T CA -0.870 61.300 62.100 0.117 0.000 0.990 76 T CB 1.292 70.190 68.868 0.050 0.000 1.023 76 T HN 0.966 nan 8.240 nan 0.000 0.447 77 R N 0.622 121.249 120.500 0.212 0.000 2.764 77 R HA 0.771 5.114 4.340 0.005 0.000 0.270 77 R C -1.027 175.421 176.300 0.248 0.000 1.014 77 R CA -1.292 54.943 56.100 0.225 0.000 0.904 77 R CB 1.186 31.559 30.300 0.120 0.000 1.236 77 R HN 0.353 nan 8.270 nan 0.000 0.466 78 R N 1.057 121.630 120.500 0.122 0.000 2.585 78 R HA 0.333 4.675 4.340 0.005 0.000 0.275 78 R C -0.968 175.253 176.300 -0.131 0.000 1.018 78 R CA 1.021 57.000 56.100 -0.202 0.000 1.072 78 R CB 0.467 30.666 30.300 -0.168 0.000 0.953 78 R HN 0.770 nan 8.270 nan 0.000 0.419 79 A N 2.721 125.419 122.820 -0.204 0.000 2.346 79 A HA 0.669 4.992 4.320 0.005 0.000 0.313 79 A C -0.655 176.864 177.584 -0.108 0.000 1.140 79 A CA -0.356 51.621 52.037 -0.100 0.000 0.826 79 A CB 1.225 20.190 19.000 -0.058 0.000 1.332 79 A HN 0.897 nan 8.150 nan 0.000 0.457 87 V N 2.502 122.073 119.914 -0.572 0.000 2.864 87 V HA 0.753 4.876 4.120 0.005 0.000 0.314 87 V C 0.274 175.878 176.094 -0.816 0.000 1.073 87 V CA -0.379 61.583 62.300 -0.563 0.000 0.956 87 V CB 1.583 33.275 31.823 -0.219 0.000 1.023 87 V HN 1.055 nan 8.190 nan 0.000 0.435 88 S N 2.173 117.616 115.700 -0.428 0.000 2.563 88 S HA 0.224 4.697 4.470 0.005 0.000 0.284 88 S C -1.402 173.161 174.600 -0.062 0.000 1.331 88 S CA -0.027 58.087 58.200 -0.143 0.000 1.047 88 S CB 0.403 63.605 63.200 0.003 0.000 0.859 88 S HN 0.761 nan 8.310 nan 0.000 0.514 89 P HA -0.172 nan 4.420 nan 0.000 0.217 89 P C 0.845 178.201 177.300 0.092 0.000 1.148 89 P CA 1.741 64.876 63.100 0.058 0.000 0.834 89 P CB -0.113 31.638 31.700 0.085 0.000 0.783 90 D N -2.903 117.547 120.400 0.083 0.000 2.339 90 D HA -0.020 4.622 4.640 0.005 0.000 0.217 90 D C 0.009 176.393 176.300 0.139 0.000 1.050 90 D CA 0.263 54.348 54.000 0.142 0.000 0.856 90 D CB -1.244 39.461 40.800 -0.158 0.000 0.922 90 D HN -0.010 nan 8.370 nan 0.000 0.518 91 T N 1.685 116.273 114.554 0.057 0.000 2.928 91 T HA 0.193 4.546 4.350 0.005 0.000 0.305 91 T C 0.361 175.068 174.700 0.011 0.000 1.035 91 T CA -0.057 62.064 62.100 0.034 0.000 1.145 91 T CB 0.864 69.719 68.868 -0.021 0.000 0.963 91 T HN 0.028 nan 8.240 nan 0.000 0.545 92 R N 2.174 122.644 120.500 -0.051 0.000 2.854 92 R HA 0.436 4.779 4.340 0.005 0.000 0.271 92 R C -0.286 175.778 176.300 -0.395 0.000 0.994 92 R CA -0.800 55.137 56.100 -0.271 0.000 0.945 92 R CB 1.746 31.780 30.300 -0.442 0.000 1.194 92 R HN 0.676 nan 8.270 nan 0.000 0.476 93 E N 1.216 121.149 120.200 -0.444 0.000 2.248 93 E HA 0.407 4.760 4.350 0.005 0.000 0.272 93 E C -0.910 175.343 176.600 -0.578 0.000 1.008 93 E CA -0.465 55.738 56.400 -0.328 0.000 0.856 93 E CB 1.461 31.063 29.700 -0.164 0.000 1.120 93 E HN 0.338 nan 8.360 nan 0.000 0.397 94 Y N 0.270 120.509 120.300 -0.103 0.000 2.492 94 Y HA 0.199 4.752 4.550 0.004 0.000 0.346 94 Y C 0.028 175.951 175.900 0.038 0.000 0.997 94 Y CA -1.060 57.025 58.100 -0.026 0.000 1.025 94 Y CB 1.709 40.185 38.460 0.026 0.000 1.263 94 Y HN 0.295 nan 8.280 nan 0.000 0.454 95 E N 2.866 123.184 120.200 0.197 0.000 2.200 95 E HA 0.269 4.622 4.350 0.005 0.000 0.283 95 E C -1.344 175.386 176.600 0.216 0.000 1.015 95 E CA -0.621 55.876 56.400 0.162 0.000 0.819 95 E CB 2.029 31.788 29.700 0.099 0.000 1.081 95 E HN 0.452 nan 8.360 nan 0.000 0.397 96 L N 4.903 126.247 121.223 0.202 0.000 2.313 96 L HA 0.404 4.746 4.340 0.005 0.000 0.283 96 L C -1.600 175.402 176.870 0.221 0.000 1.013 96 L CA -0.798 54.161 54.840 0.199 0.000 0.816 96 L CB 0.935 43.092 42.059 0.164 0.000 1.236 96 L HN 0.385 nan 8.230 nan 0.000 0.419 97 Y N 4.397 124.739 120.300 0.070 0.000 2.442 97 Y HA 0.773 5.326 4.550 0.005 0.000 0.344 97 Y C -1.419 174.515 175.900 0.056 0.000 0.976 97 Y CA -0.829 57.298 58.100 0.044 0.000 1.040 97 Y CB 2.032 40.514 38.460 0.037 0.000 1.228 97 Y HN 0.398 nan 8.280 nan 0.000 0.451 98 V N 5.603 125.164 119.914 -0.589 0.000 2.577 98 V HA 0.491 4.614 4.120 0.005 0.000 0.303 98 V C -1.098 174.665 176.094 -0.553 0.000 1.042 98 V CA -0.890 61.210 62.300 -0.334 0.000 0.872 98 V CB 1.800 33.609 31.823 -0.023 0.000 0.998 98 V HN 0.774 nan 8.190 nan 0.000 0.423 99 E N 2.442 122.498 120.200 -0.241 0.000 2.304 99 E HA 0.748 5.101 4.350 0.005 0.000 0.277 99 E C -0.386 176.268 176.600 0.090 0.000 0.898 99 E CA -0.122 56.213 56.400 -0.107 0.000 0.764 99 E CB 2.394 32.067 29.700 -0.045 0.000 1.216 99 E HN 1.001 nan 8.360 nan 0.000 0.419 100 G N 2.870 111.766 108.800 0.160 0.000 2.321 100 G HA2 0.244 4.207 3.960 0.005 0.000 0.296 100 G HA3 0.244 4.207 3.960 0.005 0.000 0.296 100 G C -3.077 171.914 174.900 0.153 0.000 1.287 100 G CA -0.914 44.295 45.100 0.182 0.000 0.846 100 G HN 0.361 nan 8.290 nan 0.000 0.508 101 P HA 0.226 nan 4.420 nan 0.000 0.264 101 P C -0.570 176.642 177.300 -0.146 0.000 1.193 101 P CA 0.179 63.166 63.100 -0.188 0.000 0.763 101 P CB 0.661 32.328 31.700 -0.056 0.000 0.810 102 D N 1.754 122.018 120.400 -0.226 0.000 2.399 102 D HA 0.329 4.972 4.640 0.005 0.000 0.241 102 D C -0.283 175.929 176.300 -0.147 0.000 1.133 102 D CA 0.581 54.499 54.000 -0.137 0.000 0.890 102 D CB 0.393 41.144 40.800 -0.083 0.000 1.201 102 D HN 0.355 nan 8.370 nan 0.000 0.432 103 S N 1.184 116.781 115.700 -0.171 0.000 2.588 103 S HA 0.233 4.706 4.470 0.005 0.000 0.269 103 S C 0.615 175.132 174.600 -0.138 0.000 1.157 103 S CA -0.877 57.272 58.200 -0.085 0.000 0.824 103 S CB 1.360 64.592 63.200 0.053 0.000 1.126 103 S HN 0.510 nan 8.310 nan 0.000 0.464 104 E N 0.768 120.932 120.200 -0.060 0.000 2.204 104 E HA -0.034 4.319 4.350 0.005 0.000 0.195 104 E C 1.560 178.090 176.600 -0.117 0.000 0.990 104 E CA 1.344 57.699 56.400 -0.076 0.000 0.821 104 E CB -0.601 29.083 29.700 -0.026 0.000 0.750 104 E HN 0.840 nan 8.360 nan 0.000 0.477 105 G N -0.104 108.657 108.800 -0.065 0.000 3.088 105 G HA2 0.022 3.985 3.960 0.005 0.000 0.217 105 G HA3 0.022 3.985 3.960 0.005 0.000 0.217 105 G C 1.279 175.753 174.900 -0.710 0.000 1.159 105 G CA -0.254 44.761 45.100 -0.141 0.000 0.760 105 G HN 0.125 nan 8.290 nan 0.000 0.550 106 I N 0.549 120.541 120.570 -0.964 0.000 2.142 106 I HA -0.183 3.990 4.170 0.005 0.000 0.240 106 I C 2.687 178.365 176.117 -0.730 0.000 1.078 106 I CA 0.771 61.336 61.300 -1.224 0.000 1.343 106 I CB -0.376 36.907 38.000 -1.195 0.000 1.046 106 I HN 0.003 nan 8.210 nan 0.000 0.405 107 V N 0.666 120.262 119.914 -0.529 0.000 2.287 107 V HA -0.285 3.838 4.120 0.005 0.000 0.248 107 V C 2.618 178.598 176.094 -0.191 0.000 1.053 107 V CA 2.029 64.182 62.300 -0.246 0.000 1.027 107 V CB -0.735 31.016 31.823 -0.119 0.000 0.646 107 V HN 0.484 nan 8.190 nan 0.000 0.447 108 E N 0.531 120.612 120.200 -0.197 0.000 2.085 108 E HA -0.258 4.095 4.350 0.005 0.000 0.194 108 E C 2.240 178.766 176.600 -0.122 0.000 0.994 108 E CA 1.852 58.177 56.400 -0.126 0.000 0.801 108 E CB -0.196 29.449 29.700 -0.091 0.000 0.743 108 E HN 0.539 nan 8.360 nan 0.000 0.453 109 A N 0.462 123.163 122.820 -0.198 0.000 1.898 109 A HA -0.105 4.218 4.320 0.005 0.000 0.216 109 A C 2.594 180.116 177.584 -0.103 0.000 1.181 109 A CA 1.521 53.486 52.037 -0.120 0.000 0.620 109 A CB -0.638 18.277 19.000 -0.141 0.000 0.819 109 A HN 0.188 nan 8.150 nan 0.000 0.442 110 V N 0.615 120.438 119.914 -0.151 0.000 2.307 110 V HA -0.225 3.898 4.120 0.005 0.000 0.245 110 V C 3.021 179.079 176.094 -0.060 0.000 1.045 110 V CA 2.457 64.703 62.300 -0.090 0.000 1.024 110 V CB -1.403 30.373 31.823 -0.078 0.000 0.651 110 V HN 0.829 nan 8.190 nan 0.000 0.449 111 T N -1.142 113.377 114.554 -0.059 0.000 2.915 111 T HA -0.077 4.276 4.350 0.005 0.000 0.269 111 T C 1.896 176.573 174.700 -0.039 0.000 1.071 111 T CA 1.318 63.396 62.100 -0.037 0.000 1.132 111 T CB -0.389 68.461 68.868 -0.029 0.000 0.878 111 T HN 0.441 nan 8.240 nan 0.000 0.479 112 A N 1.315 124.108 122.820 -0.045 0.000 1.908 112 A HA 0.041 4.364 4.320 0.005 0.000 0.218 112 A C 2.626 180.183 177.584 -0.045 0.000 1.181 112 A CA 1.680 53.694 52.037 -0.038 0.000 0.627 112 A CB -1.176 17.807 19.000 -0.029 0.000 0.818 112 A HN 0.414 nan 8.150 nan 0.000 0.445 113 V N 0.208 120.090 119.914 -0.054 0.000 2.255 113 V HA -0.284 3.838 4.120 0.005 0.000 0.247 113 V C 2.602 178.638 176.094 -0.097 0.000 1.051 113 V CA 2.116 64.370 62.300 -0.076 0.000 1.018 113 V CB -0.838 30.936 31.823 -0.082 0.000 0.641 113 V HN 0.586 nan 8.190 nan 0.000 0.445 114 L N 0.032 121.207 121.223 -0.081 0.000 2.042 114 L HA -0.181 4.162 4.340 0.005 0.000 0.210 114 L C 2.697 179.532 176.870 -0.057 0.000 1.076 114 L CA 1.726 56.520 54.840 -0.077 0.000 0.749 114 L CB -0.840 41.206 42.059 -0.022 0.000 0.893 114 L HN 0.373 nan 8.230 nan 0.000 0.432 115 A N -0.063 122.734 122.820 -0.039 0.000 1.897 115 A HA -0.216 4.107 4.320 0.005 0.000 0.215 115 A C 2.370 179.932 177.584 -0.036 0.000 1.181 115 A CA 1.659 53.681 52.037 -0.026 0.000 0.620 115 A CB -0.383 18.606 19.000 -0.017 0.000 0.821 115 A HN 0.286 nan 8.150 nan 0.000 0.443 116 K N -0.388 119.984 120.400 -0.048 0.000 2.152 116 K HA -0.137 4.186 4.320 0.005 0.000 0.206 116 K C 1.222 177.783 176.600 -0.066 0.000 1.048 116 K CA 1.377 57.634 56.287 -0.051 0.000 0.933 116 K CB 0.037 32.505 32.500 -0.053 0.000 0.721 116 K HN 0.134 nan 8.250 nan 0.000 0.447 117 K N -0.729 119.613 120.400 -0.098 0.000 2.444 117 K HA 0.087 4.409 4.320 0.005 0.000 0.193 117 K C 0.795 177.338 176.600 -0.094 0.000 1.024 117 K CA 0.817 57.023 56.287 -0.134 0.000 1.077 117 K CB 0.547 32.897 32.500 -0.249 0.000 0.833 117 K HN 0.424 nan 8.250 nan 0.000 0.517 118 G N 1.361 110.132 108.800 -0.048 0.000 2.160 118 G HA2 -0.309 3.654 3.960 0.005 0.000 0.251 118 G HA3 -0.309 3.654 3.960 0.005 0.000 0.251 118 G C 0.291 175.214 174.900 0.039 0.000 1.008 118 G CA 0.362 45.461 45.100 -0.003 0.000 0.724 118 G HN 0.504 nan 8.290 nan 0.000 0.514 119 A N -0.065 122.774 122.820 0.033 0.000 2.425 119 A HA 0.569 4.891 4.320 0.005 0.000 0.249 119 A C 0.543 178.201 177.584 0.122 0.000 1.084 119 A CA -0.229 51.895 52.037 0.145 0.000 0.781 119 A CB 0.305 19.403 19.000 0.164 0.000 1.019 119 A HN 0.412 nan 8.150 nan 0.000 0.490 120 N N 1.641 120.429 118.700 0.148 0.000 2.455 120 N HA 0.314 5.057 4.740 0.005 0.000 0.280 120 N C -0.757 174.816 175.510 0.105 0.000 1.055 120 N CA -0.015 53.095 53.050 0.099 0.000 0.961 120 N CB 1.392 39.927 38.487 0.080 0.000 1.121 120 N HN 0.543 nan 8.380 nan 0.000 0.476 121 I N 2.062 122.677 120.570 0.075 0.000 2.325 121 I HA 0.082 4.254 4.170 0.005 0.000 0.291 121 I C 1.334 177.482 176.117 0.051 0.000 1.019 121 I CA -0.416 60.925 61.300 0.069 0.000 1.302 121 I CB 1.255 39.287 38.000 0.053 0.000 1.401 121 I HN 0.260 nan 8.210 nan 0.000 0.485 122 V N 5.090 125.035 119.914 0.051 0.000 2.795 122 V HA 0.107 4.230 4.120 0.005 0.000 0.243 122 V C 0.591 176.698 176.094 0.022 0.000 1.069 122 V CA 1.035 63.355 62.300 0.032 0.000 1.089 122 V CB -0.197 31.643 31.823 0.028 0.000 0.756 122 V HN 0.733 nan 8.190 nan 0.000 0.471 123 E N -0.468 119.749 120.200 0.028 0.000 2.356 123 E HA 0.722 5.075 4.350 0.005 0.000 0.275 123 E C -1.452 175.163 176.600 0.025 0.000 0.904 123 E CA -0.479 55.932 56.400 0.018 0.000 0.757 123 E CB 3.127 32.837 29.700 0.015 0.000 1.232 123 E HN 0.128 nan 8.360 nan 0.000 0.442 124 L N 1.928 123.159 121.223 0.013 0.000 2.565 124 L HA 0.414 4.757 4.340 0.005 0.000 0.261 124 L C -1.969 174.900 176.870 -0.001 0.000 0.932 124 L CA -0.161 54.687 54.840 0.015 0.000 0.878 124 L CB 1.675 43.745 42.059 0.019 0.000 1.333 124 L HN 0.740 nan 8.230 nan 0.000 0.409 125 E N 2.166 122.361 120.200 -0.009 0.000 2.331 125 E HA 0.718 5.071 4.350 0.005 0.000 0.275 125 E C -1.543 175.016 176.600 -0.069 0.000 0.895 125 E CA -0.701 55.682 56.400 -0.029 0.000 0.753 125 E CB 2.339 32.024 29.700 -0.025 0.000 1.216 125 E HN 0.494 nan 8.360 nan 0.000 0.434 126 T N -0.025 114.479 114.554 -0.083 0.000 2.916 126 T HA 0.673 5.026 4.350 0.005 0.000 0.292 126 T C -0.687 173.916 174.700 -0.161 0.000 1.055 126 T CA -0.780 61.209 62.100 -0.185 0.000 1.009 126 T CB 1.739 70.558 68.868 -0.082 0.000 1.118 126 T HN 0.720 nan 8.240 nan 0.000 0.497 127 E N 0.031 120.072 120.200 -0.265 0.000 2.413 127 E HA 0.640 4.993 4.350 0.005 0.000 0.277 127 E C -1.370 175.141 176.600 -0.148 0.000 0.958 127 E CA -1.229 55.083 56.400 -0.148 0.000 0.779 127 E CB 1.907 31.542 29.700 -0.108 0.000 1.278 127 E HN 0.792 nan 8.360 nan 0.000 0.456 128 T N -0.190 114.337 114.554 -0.044 0.000 2.863 128 T HA 0.627 4.980 4.350 0.005 0.000 0.285 128 T C -0.342 174.351 174.700 -0.013 0.000 1.009 128 T CA -0.919 61.179 62.100 -0.004 0.000 0.989 128 T CB 0.762 69.655 68.868 0.042 0.000 1.004 128 T HN 0.440 nan 8.240 nan 0.000 0.455 129 L N 2.764 123.983 121.223 -0.006 0.000 2.442 129 L HA 0.409 4.752 4.340 0.005 0.000 0.261 129 L C -2.706 174.167 176.870 0.006 0.000 1.000 129 L CA -2.197 52.643 54.840 0.001 0.000 0.882 129 L CB 1.682 43.749 42.059 0.013 0.000 1.207 129 L HN 0.401 nan 8.230 nan 0.000 0.443 130 P HA 0.052 nan 4.420 nan 0.000 0.264 130 P C 0.020 177.286 177.300 -0.056 0.000 1.193 130 P CA 0.025 63.109 63.100 -0.026 0.000 0.763 130 P CB 0.790 32.472 31.700 -0.030 0.000 0.810 131 A N 6.312 129.079 122.820 -0.089 0.000 2.448 131 A HA 0.208 4.530 4.320 0.005 0.000 0.239 131 A C -1.038 176.302 177.584 -0.408 0.000 1.080 131 A CA -0.627 51.189 52.037 -0.369 0.000 0.779 131 A CB -1.040 17.488 19.000 -0.787 0.000 1.026 131 A HN 0.441 nan 8.150 nan 0.000 0.499 132 P HA -0.026 nan 4.420 nan 0.000 0.219 132 P C -0.054 177.188 177.300 -0.096 0.000 1.146 132 P CA 1.077 64.061 63.100 -0.192 0.000 0.808 132 P CB -0.126 31.533 31.700 -0.069 0.000 0.779 133 F N -1.823 118.158 119.950 0.051 0.000 2.497 133 F HA 0.772 5.302 4.527 0.005 0.000 0.331 133 F C 0.392 176.233 175.800 0.068 0.000 1.060 133 F CA -2.619 55.410 58.000 0.048 0.000 0.989 133 F CB -0.069 38.952 39.000 0.035 0.000 1.245 133 F HN -0.239 nan 8.300 nan 0.000 0.486 134 A N 0.482 123.483 122.820 0.302 0.000 2.425 134 A HA 0.480 4.803 4.320 0.005 0.000 0.242 134 A C 1.201 178.949 177.584 0.274 0.000 1.077 134 A CA 0.270 52.429 52.037 0.203 0.000 0.781 134 A CB -0.800 18.285 19.000 0.142 0.000 1.020 134 A HN 2.222 nan 8.150 nan 0.000 0.494 135 G N -1.065 107.851 108.800 0.194 0.000 2.157 135 G HA2 -0.129 3.834 3.960 0.005 0.000 0.239 135 G HA3 -0.129 3.834 3.960 0.005 0.000 0.239 135 G C -0.189 174.882 174.900 0.286 0.000 0.982 135 G CA 0.417 45.639 45.100 0.204 0.000 0.650 135 G HN 1.636 nan 8.290 nan 0.000 0.527 136 F N 0.850 120.850 119.950 0.084 0.000 2.604 136 F HA 0.608 5.138 4.527 0.005 0.000 0.316 136 F C -0.722 175.070 175.800 -0.013 0.000 1.136 136 F CA -0.251 57.783 58.000 0.057 0.000 0.989 136 F CB 2.049 41.123 39.000 0.123 0.000 1.258 136 F HN 0.030 nan 8.300 nan 0.000 0.451 137 T N 6.579 120.816 114.554 -0.528 0.000 2.928 137 T HA 0.424 4.777 4.350 0.005 0.000 0.296 137 T C -1.432 172.983 174.700 -0.476 0.000 1.000 137 T CA -0.456 61.470 62.100 -0.290 0.000 0.989 137 T CB 1.584 70.356 68.868 -0.160 0.000 1.005 137 T HN 0.549 nan 8.240 nan 0.000 0.442 138 L N 4.152 125.314 121.223 -0.102 0.000 2.326 138 L HA 0.675 5.018 4.340 0.005 0.000 0.278 138 L C -0.837 176.060 176.870 0.044 0.000 1.092 138 L CA -0.447 54.411 54.840 0.029 0.000 0.810 138 L CB 0.261 42.449 42.059 0.214 0.000 1.153 138 L HN 0.633 nan 8.230 nan 0.000 0.439 139 F N 5.498 125.389 119.950 -0.098 0.000 2.421 139 F HA 0.678 5.207 4.527 0.004 0.000 0.337 139 F C -0.081 175.660 175.800 -0.098 0.000 1.105 139 F CA -0.293 57.648 58.000 -0.099 0.000 1.049 139 F CB 0.696 39.620 39.000 -0.126 0.000 1.139 139 F HN 0.530 nan 8.300 nan 0.000 0.479 143 S N 0.200 115.958 115.700 0.097 0.000 2.541 143 S HA 0.781 5.254 4.470 0.005 0.000 0.271 143 S C -0.696 173.962 174.600 0.098 0.000 1.133 143 S CA -0.791 57.457 58.200 0.080 0.000 0.876 143 S CB 1.890 65.136 63.200 0.077 0.000 1.105 143 S HN 0.865 nan 8.310 nan 0.000 0.470 144 R N 2.556 123.104 120.500 0.080 0.000 2.338 144 R HA 0.727 5.070 4.340 0.005 0.000 0.317 144 R C -0.777 175.587 176.300 0.106 0.000 0.968 144 R CA -0.530 55.623 56.100 0.088 0.000 0.849 144 R CB 1.100 31.429 30.300 0.049 0.000 1.128 144 R HN 0.585 nan 8.270 nan 0.000 0.448 145 V N 0.466 120.477 119.914 0.160 0.000 3.074 145 V HA 0.996 5.119 4.120 0.005 0.000 0.314 145 V C -1.000 175.216 176.094 0.204 0.000 1.117 145 V CA -0.897 61.523 62.300 0.201 0.000 1.014 145 V CB 1.869 33.861 31.823 0.281 0.000 1.057 145 V HN 0.878 nan 8.190 nan 0.000 0.438 146 A N 2.810 125.753 122.820 0.204 0.000 2.422 146 A HA 1.048 5.371 4.320 0.005 0.000 0.302 146 A C -1.031 176.701 177.584 0.246 0.000 1.041 146 A CA -0.506 51.606 52.037 0.124 0.000 0.708 146 A CB 1.455 20.487 19.000 0.053 0.000 1.257 146 A HN 2.133 nan 8.150 nan 0.000 0.414 147 F N -0.644 119.445 119.950 0.232 0.000 2.741 147 F HA 0.750 5.280 4.527 0.004 0.000 0.311 147 F C -3.425 172.490 175.800 0.191 0.000 1.149 147 F CA -2.709 55.382 58.000 0.152 0.000 0.930 147 F CB 0.728 39.780 39.000 0.087 0.000 1.312 147 F HN 0.249 nan 8.300 nan 0.000 0.450 148 P HA 0.123 nan 4.420 nan 0.000 0.267 148 P C 0.714 178.176 177.300 0.270 0.000 1.205 148 P CA -0.099 63.101 63.100 0.166 0.000 0.765 148 P CB 0.094 31.820 31.700 0.044 0.000 0.828 149 F N 5.110 125.198 119.950 0.230 0.000 2.236 149 F HA -0.057 4.472 4.527 0.005 0.000 0.302 149 F C -1.162 174.819 175.800 0.302 0.000 1.073 149 F CA 0.906 59.078 58.000 0.287 0.000 1.336 149 F CB -2.933 36.157 39.000 0.150 0.000 1.040 149 F HN 0.257 nan 8.300 nan 0.000 0.507 150 P HA -0.115 nan 4.420 nan 0.000 0.225 150 P C 1.598 178.982 177.300 0.139 0.000 1.148 150 P CA 1.208 64.309 63.100 0.003 0.000 0.779 150 P CB -0.147 31.448 31.700 -0.175 0.000 0.780 151 L N -3.146 118.194 121.223 0.196 0.000 2.554 151 L HA -0.050 4.293 4.340 0.005 0.000 0.226 151 L C 2.195 179.115 176.870 0.083 0.000 1.137 151 L CA 0.348 55.236 54.840 0.080 0.000 0.863 151 L CB -0.655 41.379 42.059 -0.042 0.000 0.985 151 L HN -0.011 nan 8.230 nan 0.000 0.451 152 Y N 1.677 122.120 120.300 0.238 0.000 2.081 152 Y HA -0.396 4.157 4.550 0.005 0.000 0.280 152 Y C 2.798 178.729 175.900 0.051 0.000 1.163 152 Y CA 2.302 60.534 58.100 0.219 0.000 1.135 152 Y CB -0.141 38.500 38.460 0.302 0.000 0.970 152 Y HN 0.138 nan 8.280 nan 0.000 0.498 153 Q N 0.886 120.722 119.800 0.059 0.000 2.084 153 Q HA -0.229 4.114 4.340 0.005 0.000 0.202 153 Q C 2.128 178.040 176.000 -0.148 0.000 0.978 153 Q CA 2.408 58.166 55.803 -0.074 0.000 0.844 153 Q CB -0.545 28.233 28.738 0.066 0.000 0.898 153 Q HN 0.797 nan 8.270 nan 0.000 0.426 154 E N -1.228 118.903 120.200 -0.116 0.000 2.150 154 E HA -0.117 4.235 4.350 0.005 0.000 0.193 154 E C 1.833 178.309 176.600 -0.207 0.000 0.985 154 E CA 1.348 57.667 56.400 -0.135 0.000 0.814 154 E CB -0.306 29.332 29.700 -0.104 0.000 0.752 154 E HN 0.206 nan 8.360 nan 0.000 0.466 155 V N 1.632 121.359 119.914 -0.311 0.000 2.261 155 V HA -0.239 3.884 4.120 0.005 0.000 0.246 155 V C 2.538 178.447 176.094 -0.309 0.000 1.047 155 V CA 1.503 63.575 62.300 -0.381 0.000 1.015 155 V CB -0.299 31.142 31.823 -0.637 0.000 0.642 155 V HN 0.183 nan 8.190 nan 0.000 0.446 156 V N -0.009 119.672 119.914 -0.389 0.000 2.287 156 V HA -0.317 3.806 4.120 0.005 0.000 0.248 156 V C 2.610 178.599 176.094 -0.175 0.000 1.053 156 V CA 2.777 64.889 62.300 -0.313 0.000 1.027 156 V CB -1.038 30.520 31.823 -0.440 0.000 0.646 156 V HN 0.629 nan 8.190 nan 0.000 0.447 157 T N 0.226 114.687 114.554 -0.155 0.000 2.720 157 T HA -0.201 4.152 4.350 0.005 0.000 0.268 157 T C 2.020 176.672 174.700 -0.081 0.000 1.037 157 T CA 1.714 63.757 62.100 -0.094 0.000 1.144 157 T CB -0.452 68.370 68.868 -0.077 0.000 0.864 157 T HN 0.594 nan 8.240 nan 0.000 0.444 158 A N 1.105 123.863 122.820 -0.103 0.000 1.902 158 A HA 0.041 4.364 4.320 0.005 0.000 0.217 158 A C 2.289 179.835 177.584 -0.064 0.000 1.181 158 A CA 1.138 53.125 52.037 -0.083 0.000 0.623 158 A CB -0.808 18.129 19.000 -0.105 0.000 0.818 158 A HN 0.484 nan 8.150 nan 0.000 0.443 159 L N 0.571 121.746 121.223 -0.080 0.000 2.131 159 L HA -0.170 4.173 4.340 0.005 0.000 0.210 159 L C 2.955 179.815 176.870 -0.017 0.000 1.092 159 L CA 1.408 56.219 54.840 -0.048 0.000 0.759 159 L CB -0.464 41.559 42.059 -0.060 0.000 0.903 159 L HN 0.630 nan 8.230 nan 0.000 0.435 160 S N -0.024 115.660 115.700 -0.027 0.000 2.399 160 S HA -0.189 4.284 4.470 0.005 0.000 0.231 160 S C 2.041 176.645 174.600 0.006 0.000 1.022 160 S CA 0.725 58.921 58.200 -0.007 0.000 0.983 160 S CB -0.312 62.879 63.200 -0.016 0.000 0.803 160 S HN 0.407 nan 8.310 nan 0.000 0.480 161 R N 0.504 121.004 120.500 -0.000 0.000 2.115 161 R HA 0.054 4.397 4.340 0.005 0.000 0.230 161 R C 2.243 178.569 176.300 0.044 0.000 1.111 161 R CA 1.316 57.420 56.100 0.007 0.000 0.976 161 R CB -0.650 29.648 30.300 -0.004 0.000 0.870 161 R HN 0.381 nan 8.270 nan 0.000 0.445 162 V N 1.325 121.283 119.914 0.074 0.000 2.427 162 V HA -0.191 3.931 4.120 0.005 0.000 0.248 162 V C 2.002 178.212 176.094 0.193 0.000 1.051 162 V CA 1.665 64.071 62.300 0.176 0.000 1.048 162 V CB -0.428 31.453 31.823 0.098 0.000 0.666 162 V HN 0.320 nan 8.190 nan 0.000 0.456 163 E N 0.115 120.375 120.200 0.100 0.000 2.085 163 E HA -0.303 4.050 4.350 0.005 0.000 0.194 163 E C 2.247 178.892 176.600 0.075 0.000 0.994 163 E CA 1.683 58.137 56.400 0.089 0.000 0.801 163 E CB -0.102 29.633 29.700 0.057 0.000 0.743 163 E HN 0.751 nan 8.360 nan 0.000 0.453 164 E N 1.145 121.370 120.200 0.040 0.000 2.047 164 E HA -0.246 4.107 4.350 0.005 0.000 0.191 164 E C 2.110 178.681 176.600 -0.048 0.000 0.987 164 E CA 1.209 57.609 56.400 0.001 0.000 0.799 164 E CB 0.013 29.705 29.700 -0.013 0.000 0.752 164 E HN 0.195 nan 8.360 nan 0.000 0.449 165 E N -1.070 119.079 120.200 -0.085 0.000 2.110 165 E HA -0.171 4.182 4.350 0.005 0.000 0.193 165 E C 1.106 177.382 176.600 -0.540 0.000 0.988 165 E CA 1.143 57.346 56.400 -0.328 0.000 0.804 165 E CB 0.011 29.469 29.700 -0.403 0.000 0.745 165 E HN 0.344 nan 8.360 nan 0.000 0.458 166 F N -1.130 118.795 119.950 -0.042 0.000 2.706 166 F HA 0.337 4.867 4.527 0.005 0.000 0.308 166 F C 1.215 176.997 175.800 -0.030 0.000 1.095 166 F CA 0.349 58.317 58.000 -0.055 0.000 1.244 166 F CB 1.316 40.261 39.000 -0.091 0.000 1.063 166 F HN 0.093 nan 8.300 nan 0.000 0.582 167 G N 1.989 110.856 108.800 0.111 0.000 2.273 167 G HA2 -0.187 3.776 3.960 0.005 0.000 0.280 167 G HA3 -0.187 3.776 3.960 0.005 0.000 0.280 167 G C -0.048 174.924 174.900 0.119 0.000 1.047 167 G CA 0.319 45.475 45.100 0.093 0.000 0.869 167 G HN 0.482 nan 8.290 nan 0.000 0.502 168 V N -3.674 116.317 119.914 0.128 0.000 2.850 168 V HA 0.783 4.906 4.120 0.005 0.000 0.315 168 V C 0.026 176.177 176.094 0.095 0.000 1.064 168 V CA -1.584 60.784 62.300 0.113 0.000 0.979 168 V CB 2.248 34.130 31.823 0.098 0.000 1.039 168 V HN 0.118 nan 8.190 nan 0.000 0.452 169 D N 2.290 122.745 120.400 0.092 0.000 2.198 169 D HA 0.553 5.196 4.640 0.005 0.000 0.245 169 D C -0.815 175.533 176.300 0.079 0.000 1.079 169 D CA 0.048 54.103 54.000 0.092 0.000 0.854 169 D CB 1.908 42.778 40.800 0.117 0.000 1.148 169 D HN 0.543 nan 8.370 nan 0.000 0.456 170 I N 2.646 123.265 120.570 0.081 0.000 2.447 170 I HA 0.207 4.379 4.170 0.005 0.000 0.287 170 I C -0.380 175.803 176.117 0.111 0.000 1.023 170 I CA -0.691 60.655 61.300 0.078 0.000 1.083 170 I CB 2.039 40.068 38.000 0.049 0.000 1.245 170 I HN 0.051 nan 8.210 nan 0.000 0.434 171 D N 6.518 127.015 120.400 0.161 0.000 2.350 171 D HA 0.547 5.189 4.640 0.005 0.000 0.245 171 D C -1.133 175.280 176.300 0.190 0.000 1.036 171 D CA -0.421 53.684 54.000 0.175 0.000 0.848 171 D CB 3.412 44.331 40.800 0.199 0.000 1.307 171 D HN 0.159 nan 8.370 nan 0.000 0.469 172 L N 1.808 123.155 121.223 0.206 0.000 2.446 172 L HA 0.329 4.672 4.340 0.005 0.000 0.268 172 L C -1.213 175.896 176.870 0.399 0.000 0.975 172 L CA -0.198 54.809 54.840 0.277 0.000 0.848 172 L CB 1.652 43.840 42.059 0.214 0.000 1.225 172 L HN 0.267 nan 8.230 nan 0.000 0.410 173 E N 3.175 123.593 120.200 0.364 0.000 2.234 173 E HA 0.296 4.649 4.350 0.005 0.000 0.266 173 E C -1.244 175.500 176.600 0.241 0.000 0.877 173 E CA -0.709 55.860 56.400 0.281 0.000 0.758 173 E CB 2.111 31.898 29.700 0.146 0.000 1.170 173 E HN 0.550 nan 8.360 nan 0.000 0.415 174 E N 2.185 122.446 120.200 0.101 0.000 2.452 174 E HA 0.018 4.371 4.350 0.005 0.000 0.261 174 E C -0.544 175.918 176.600 -0.231 0.000 0.987 174 E CA -0.214 55.995 56.400 -0.318 0.000 0.926 174 E CB 0.722 30.176 29.700 -0.410 0.000 0.934 174 E HN 0.176 nan 8.360 nan 0.000 0.452 175 V N 5.926 125.663 119.914 -0.295 0.000 2.572 175 V HA -0.024 4.099 4.120 0.005 0.000 0.291 175 V C 0.777 176.764 176.094 -0.180 0.000 1.039 175 V CA -0.113 62.078 62.300 -0.183 0.000 1.055 175 V CB 0.742 32.465 31.823 -0.168 0.000 0.969 175 V HN 0.587 nan 8.190 nan 0.000 0.482 176 V N 0.000 119.840 119.914 -0.123 0.000 2.409 176 V HA 0.000 4.123 4.120 0.005 0.000 0.244 176 V CA 0.000 62.235 62.300 -0.108 0.000 1.235 176 V CB 0.000 31.776 31.823 -0.078 0.000 1.184 176 V HN 0.000 nan 8.190 nan 0.000 0.556