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 3beh_1_D DATA FIRST_RESID 5 DATA SEQUENCE PFLRIYAPLN AVLAAPGLLA VAALTIPDMS GRSRLALAAL LAVIWGAYLL DATA SEQUENCE QLAATLLKRR AGVVRDRTPK IAIDVLAVLV PLAAFLLDGS PDWSLYCAVW DATA SEQUENCE LLKPLRDSTF FPVLGRVLAN EARNLIGVTT LFGVVLFAVA LAAYVIERDI DATA SEQUENCE QPEKFGSIPQ AMWWAVVTLS TTGYGDTIPQ SFAGRVLAGA VMMSGIGIFG DATA SEQUENCE LWAGILATGF YQEVRRGDFV RNWQL 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.002 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.003 0.000 0.800 5 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 6 F N 0.153 120.102 119.950 -0.002 0.000 2.234 6 F HA 0.413 4.940 4.527 -0.000 0.000 0.296 6 F C 2.471 178.270 175.800 -0.001 0.000 1.089 6 F CA 1.980 59.978 58.000 -0.002 0.000 1.343 6 F CB -0.715 38.284 39.000 -0.002 0.000 1.040 6 F HN 0.523 nan 8.300 nan 0.000 0.498 7 L N -0.213 121.010 121.223 0.000 0.000 2.607 7 L HA 0.660 5.000 4.340 -0.000 0.000 0.228 7 L C 1.829 178.701 176.870 0.004 0.000 1.123 7 L CA 1.136 55.977 54.840 0.002 0.000 0.890 7 L CB -2.083 39.977 42.059 0.003 0.000 1.103 7 L HN 0.751 nan 8.230 nan 0.000 0.468 8 R N -0.378 120.124 120.500 0.004 0.000 2.694 8 R HA 0.612 4.952 4.340 -0.000 0.000 0.334 8 R C 1.228 177.531 176.300 0.005 0.000 1.143 8 R CA 0.530 56.635 56.100 0.007 0.000 1.073 8 R CB -1.072 29.233 30.300 0.009 0.000 1.366 8 R HN 0.733 nan 8.270 nan 0.000 0.577 9 I N -1.242 119.329 120.570 0.002 0.000 2.628 9 I HA 0.091 4.261 4.170 -0.000 0.000 0.255 9 I C 2.334 178.449 176.117 -0.004 0.000 1.119 9 I CA 1.567 62.866 61.300 -0.002 0.000 1.448 9 I CB 0.409 38.406 38.000 -0.005 0.000 1.133 9 I HN 0.460 nan 8.210 nan 0.000 0.438 10 Y N 0.359 120.658 120.300 -0.002 0.000 2.607 10 Y HA 0.720 5.270 4.550 -0.000 0.000 0.266 10 Y C 1.911 177.812 175.900 0.002 0.000 1.178 10 Y CA 0.201 58.299 58.100 -0.003 0.000 1.226 10 Y CB -0.586 37.871 38.460 -0.005 0.000 1.144 10 Y HN 0.187 nan 8.280 nan 0.000 0.528 11 A N 0.775 123.600 122.820 0.007 0.000 1.881 11 A HA 0.223 4.543 4.320 -0.000 0.000 0.210 11 A C -0.675 176.921 177.584 0.020 0.000 1.239 11 A CA 0.941 52.986 52.037 0.014 0.000 0.629 11 A CB -0.987 18.023 19.000 0.017 0.000 0.906 11 A HN 0.375 nan 8.150 nan 0.000 0.460 12 P HA 0.380 nan 4.420 nan 0.000 0.206 12 P C 0.460 177.775 177.300 0.024 0.000 1.854 12 P CA -0.275 62.844 63.100 0.032 0.000 0.969 12 P CB 0.197 31.921 31.700 0.041 0.000 1.843 13 L N -0.083 121.148 121.223 0.014 0.000 2.051 13 L HA -0.241 4.099 4.340 -0.000 0.000 0.214 13 L C 2.328 179.201 176.870 0.004 0.000 1.076 13 L CA 1.716 56.556 54.840 -0.001 0.000 0.758 13 L CB -0.749 41.304 42.059 -0.009 0.000 0.890 13 L HN 0.281 nan 8.230 nan 0.000 0.433 14 N N -0.770 117.950 118.700 0.034 0.000 2.331 14 N HA -0.108 4.632 4.740 -0.000 0.000 0.180 14 N C 1.763 177.341 175.510 0.113 0.000 1.019 14 N CA 0.757 53.858 53.050 0.085 0.000 0.881 14 N CB 0.131 38.672 38.487 0.089 0.000 0.972 14 N HN 0.327 nan 8.380 nan 0.000 0.435 15 A N 0.112 122.976 122.820 0.072 0.000 2.021 15 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 15 A C 2.167 179.785 177.584 0.057 0.000 1.163 15 A CA 0.361 52.442 52.037 0.073 0.000 0.676 15 A CB -0.205 18.834 19.000 0.066 0.000 0.818 15 A HN 0.136 nan 8.150 nan 0.000 0.453 16 V N 0.209 120.140 119.914 0.029 0.000 2.407 16 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 16 V C 2.443 178.528 176.094 -0.016 0.000 1.055 16 V CA 1.770 64.073 62.300 0.006 0.000 1.049 16 V CB -0.714 31.104 31.823 -0.009 0.000 0.662 16 V HN 0.570 nan 8.190 nan 0.000 0.455 17 L N 0.002 121.196 121.223 -0.048 0.000 2.275 17 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 17 L C 2.590 179.408 176.870 -0.087 0.000 1.119 17 L CA 1.173 55.927 54.840 -0.143 0.000 0.790 17 L CB -0.575 41.272 42.059 -0.353 0.000 0.919 17 L HN 0.362 nan 8.230 nan 0.000 0.443 18 A N -0.176 122.676 122.820 0.054 0.000 1.969 18 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 18 A C 2.527 180.182 177.584 0.118 0.000 1.169 18 A CA 1.381 53.497 52.037 0.132 0.000 0.635 18 A CB -0.476 18.631 19.000 0.177 0.000 0.810 18 A HN 0.386 nan 8.150 nan 0.000 0.445 19 A N 0.693 123.554 122.820 0.068 0.000 1.851 19 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 19 A C 0.250 177.868 177.584 0.058 0.000 1.195 19 A CA 1.914 53.986 52.037 0.060 0.000 0.622 19 A CB -1.702 17.319 19.000 0.036 0.000 0.831 19 A HN 0.461 nan 8.150 nan 0.000 0.444 20 P HA -0.001 nan 4.420 nan 0.000 0.221 20 P C 1.662 179.006 177.300 0.074 0.000 1.150 20 P CA 1.409 64.529 63.100 0.033 0.000 0.800 20 P CB -0.329 31.369 31.700 -0.002 0.000 0.787 21 G N 0.450 109.307 108.800 0.094 0.000 2.453 21 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 21 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 21 G C 1.454 176.558 174.900 0.340 0.000 1.201 21 G CA 0.631 45.879 45.100 0.247 0.000 0.784 21 G HN 0.218 nan 8.290 nan 0.000 0.545 22 L N 0.005 121.401 121.223 0.288 0.000 2.141 22 L HA 0.055 4.395 4.340 -0.000 0.000 0.209 22 L C 2.834 179.768 176.870 0.108 0.000 1.094 22 L CA 0.348 55.307 54.840 0.198 0.000 0.763 22 L CB -0.324 41.833 42.059 0.163 0.000 0.908 22 L HN 0.161 nan 8.230 nan 0.000 0.437 23 L N -0.553 120.725 121.223 0.093 0.000 2.217 23 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 23 L C 2.816 179.715 176.870 0.049 0.000 1.107 23 L CA 0.802 55.676 54.840 0.056 0.000 0.783 23 L CB -0.606 41.481 42.059 0.046 0.000 0.919 23 L HN 0.234 nan 8.230 nan 0.000 0.442 24 A N -0.201 122.662 122.820 0.072 0.000 1.898 24 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 24 A C 2.303 179.899 177.584 0.020 0.000 1.181 24 A CA 1.434 53.506 52.037 0.058 0.000 0.620 24 A CB -0.692 18.366 19.000 0.096 0.000 0.819 24 A HN 0.169 nan 8.150 nan 0.000 0.442 25 V N 0.068 119.994 119.914 0.020 0.000 2.332 25 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 25 V C 3.008 179.066 176.094 -0.059 0.000 1.055 25 V CA 2.036 64.301 62.300 -0.057 0.000 1.038 25 V CB -1.317 30.470 31.823 -0.060 0.000 0.651 25 V HN 0.603 nan 8.190 nan 0.000 0.450 26 A N -0.183 122.623 122.820 -0.022 0.000 1.969 26 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 26 A C 2.374 179.946 177.584 -0.019 0.000 1.169 26 A CA 1.812 53.836 52.037 -0.021 0.000 0.635 26 A CB -0.596 18.402 19.000 -0.003 0.000 0.810 26 A HN 0.572 nan 8.150 nan 0.000 0.445 27 A N -0.458 122.356 122.820 -0.010 0.000 1.968 27 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 27 A C 1.913 179.488 177.584 -0.015 0.000 1.169 27 A CA 1.094 53.128 52.037 -0.005 0.000 0.638 27 A CB -0.447 18.558 19.000 0.009 0.000 0.812 27 A HN 0.438 nan 8.150 nan 0.000 0.446 28 L N 0.346 121.547 121.223 -0.035 0.000 2.610 28 L HA -0.045 4.295 4.340 -0.000 0.000 0.232 28 L C 2.194 179.031 176.870 -0.055 0.000 1.149 28 L CA 1.258 56.068 54.840 -0.050 0.000 0.872 28 L CB -0.191 41.808 42.059 -0.100 0.000 0.992 28 L HN 0.601 nan 8.230 nan 0.000 0.447 29 T N -3.745 110.779 114.554 -0.051 0.000 3.014 29 T HA 0.232 4.582 4.350 -0.000 0.000 0.250 29 T C 0.808 175.492 174.700 -0.027 0.000 1.060 29 T CA -0.272 61.800 62.100 -0.047 0.000 1.040 29 T CB -0.142 68.693 68.868 -0.055 0.000 0.971 29 T HN 0.020 nan 8.240 nan 0.000 0.497 30 I N 3.761 124.319 120.570 -0.019 0.000 2.662 30 I HA 0.176 4.346 4.170 -0.000 0.000 0.285 30 I C -2.242 173.871 176.117 -0.006 0.000 1.161 30 I CA -1.891 59.403 61.300 -0.010 0.000 1.415 30 I CB 0.002 38.000 38.000 -0.004 0.000 1.385 30 I HN 0.022 nan 8.210 nan 0.000 0.552 31 P HA 0.059 nan 4.420 nan 0.000 0.269 31 P C -0.680 176.621 177.300 0.002 0.000 1.209 31 P CA 0.024 63.122 63.100 -0.002 0.000 0.776 31 P CB 0.359 32.056 31.700 -0.004 0.000 0.876 32 D N -0.123 120.280 120.400 0.004 0.000 2.718 32 D HA -0.132 4.508 4.640 -0.000 0.000 0.242 32 D C -0.318 175.987 176.300 0.009 0.000 1.123 32 D CA 0.884 54.888 54.000 0.007 0.000 0.690 32 D CB -0.954 39.850 40.800 0.005 0.000 1.059 32 D HN 0.304 nan 8.370 nan 0.000 0.429 33 M N 0.528 120.135 119.600 0.011 0.000 2.277 33 M HA 0.160 4.640 4.480 -0.000 0.000 0.350 33 M C 1.115 177.426 176.300 0.019 0.000 1.180 33 M CA -0.335 54.974 55.300 0.015 0.000 1.103 33 M CB 1.489 34.099 32.600 0.016 0.000 1.577 33 M HN 0.137 nan 8.290 nan 0.000 0.459 34 S N 1.513 117.225 115.700 0.019 0.000 2.568 34 S HA 0.195 4.665 4.470 -0.000 0.000 0.282 34 S C 1.343 175.959 174.600 0.027 0.000 1.338 34 S CA -0.178 58.034 58.200 0.021 0.000 1.045 34 S CB 0.605 63.817 63.200 0.019 0.000 0.873 34 S HN 0.894 nan 8.310 nan 0.000 0.516 35 G N 2.203 111.019 108.800 0.027 0.000 2.469 35 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 35 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 35 G C 1.559 176.482 174.900 0.038 0.000 1.150 35 G CA 0.745 45.865 45.100 0.033 0.000 0.763 35 G HN 0.800 nan 8.290 nan 0.000 0.561 36 R N 0.250 120.770 120.500 0.033 0.000 2.070 36 R HA -0.016 4.324 4.340 -0.000 0.000 0.233 36 R C 3.046 179.370 176.300 0.041 0.000 1.137 36 R CA 1.527 57.648 56.100 0.035 0.000 0.945 36 R CB -0.501 29.816 30.300 0.028 0.000 0.845 36 R HN 0.305 nan 8.270 nan 0.000 0.430 37 S N 0.487 116.208 115.700 0.036 0.000 2.382 37 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 37 S C 1.833 176.461 174.600 0.047 0.000 1.027 37 S CA 1.169 59.391 58.200 0.037 0.000 0.991 37 S CB -0.185 63.032 63.200 0.029 0.000 0.823 37 S HN 0.178 nan 8.310 nan 0.000 0.469 38 R N 1.219 121.748 120.500 0.049 0.000 2.083 38 R HA 0.017 4.357 4.340 -0.000 0.000 0.237 38 R C 2.161 178.515 176.300 0.091 0.000 1.137 38 R CA 1.274 57.412 56.100 0.063 0.000 0.951 38 R CB -0.658 29.678 30.300 0.060 0.000 0.851 38 R HN 0.434 nan 8.270 nan 0.000 0.434 39 L N -0.759 120.516 121.223 0.087 0.000 2.109 39 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 39 L C 2.098 179.029 176.870 0.102 0.000 1.086 39 L CA 1.440 56.342 54.840 0.103 0.000 0.760 39 L CB -0.341 41.767 42.059 0.081 0.000 0.910 39 L HN 0.308 nan 8.230 nan 0.000 0.437 40 A N -0.289 122.577 122.820 0.077 0.000 1.902 40 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 40 A C 2.102 179.733 177.584 0.079 0.000 1.181 40 A CA 1.331 53.410 52.037 0.069 0.000 0.623 40 A CB -0.680 18.350 19.000 0.051 0.000 0.818 40 A HN 0.373 nan 8.150 nan 0.000 0.443 41 L N -0.617 120.652 121.223 0.078 0.000 2.046 41 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 41 L C 2.987 179.927 176.870 0.117 0.000 1.077 41 L CA 2.042 56.930 54.840 0.079 0.000 0.747 41 L CB -1.614 40.479 42.059 0.056 0.000 0.896 41 L HN 0.465 nan 8.230 nan 0.000 0.432 42 A N -0.462 122.452 122.820 0.156 0.000 1.969 42 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 42 A C 2.479 180.213 177.584 0.250 0.000 1.169 42 A CA 1.487 53.682 52.037 0.264 0.000 0.635 42 A CB -0.421 18.799 19.000 0.367 0.000 0.810 42 A HN 0.398 nan 8.150 nan 0.000 0.445 43 A N -0.524 122.399 122.820 0.171 0.000 1.930 43 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 43 A C 2.072 179.729 177.584 0.122 0.000 1.175 43 A CA 1.525 53.642 52.037 0.133 0.000 0.627 43 A CB -0.514 18.544 19.000 0.097 0.000 0.815 43 A HN 0.624 nan 8.150 nan 0.000 0.443 44 L N -0.180 121.111 121.223 0.113 0.000 2.083 44 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 44 L C 2.228 179.176 176.870 0.131 0.000 1.083 44 L CA 1.529 56.425 54.840 0.093 0.000 0.752 44 L CB -0.400 41.703 42.059 0.074 0.000 0.899 44 L HN 0.396 nan 8.230 nan 0.000 0.433 45 L N -0.720 120.627 121.223 0.207 0.000 2.046 45 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 45 L C 2.591 179.689 176.870 0.381 0.000 1.077 45 L CA 1.254 56.299 54.840 0.342 0.000 0.747 45 L CB -0.842 41.437 42.059 0.366 0.000 0.896 45 L HN 0.397 nan 8.230 nan 0.000 0.432 46 A N -0.846 122.140 122.820 0.277 0.000 2.014 46 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 46 A C 2.268 180.032 177.584 0.299 0.000 1.163 46 A CA 1.059 53.258 52.037 0.269 0.000 0.652 46 A CB -0.442 18.611 19.000 0.087 0.000 0.808 46 A HN 0.204 nan 8.150 nan 0.000 0.449 47 V N 0.007 120.015 119.914 0.156 0.000 2.379 47 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 47 V C 2.371 178.442 176.094 -0.038 0.000 1.044 47 V CA 1.863 64.196 62.300 0.055 0.000 1.036 47 V CB -0.573 31.259 31.823 0.015 0.000 0.664 47 V HN 0.566 nan 8.190 nan 0.000 0.453 48 I N -0.984 119.541 120.570 -0.075 0.000 2.252 48 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 48 I C 2.312 178.211 176.117 -0.363 0.000 1.102 48 I CA 2.093 63.186 61.300 -0.345 0.000 1.385 48 I CB -0.385 37.359 38.000 -0.426 0.000 1.064 48 I HN 0.529 nan 8.210 nan 0.000 0.414 49 W N 1.947 123.179 121.300 -0.114 0.000 2.342 49 W HA -0.142 4.518 4.660 -0.000 0.000 0.297 49 W C 2.315 178.879 176.519 0.075 0.000 1.213 49 W CA 1.646 59.109 57.345 0.198 0.000 1.251 49 W CB -0.655 29.041 29.460 0.395 0.000 1.136 49 W HN 0.059 nan 8.180 nan 0.000 0.526 50 G N 0.334 109.087 108.800 -0.078 0.000 2.418 50 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 50 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 50 G C 1.627 176.329 174.900 -0.330 0.000 1.158 50 G CA 1.447 46.354 45.100 -0.321 0.000 0.771 50 G HN 0.492 nan 8.290 nan 0.000 0.545 51 A N 0.075 122.704 122.820 -0.318 0.000 1.933 51 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 51 A C 2.171 179.540 177.584 -0.357 0.000 1.175 51 A CA 1.299 53.118 52.037 -0.363 0.000 0.628 51 A CB -0.609 18.109 19.000 -0.470 0.000 0.814 51 A HN 0.509 nan 8.150 nan 0.000 0.444 52 Y N -1.444 118.692 120.300 -0.273 0.000 2.439 52 Y HA -0.056 4.494 4.550 -0.000 0.000 0.292 52 Y C 2.146 177.893 175.900 -0.255 0.000 1.130 52 Y CA 0.483 58.441 58.100 -0.236 0.000 1.254 52 Y CB -0.025 38.320 38.460 -0.191 0.000 1.000 52 Y HN 0.354 nan 8.280 nan 0.000 0.554 53 L N -0.462 120.601 121.223 -0.267 0.000 2.109 53 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 53 L C 1.815 178.580 176.870 -0.176 0.000 1.086 53 L CA 1.376 56.031 54.840 -0.308 0.000 0.760 53 L CB -0.483 41.249 42.059 -0.546 0.000 0.910 53 L HN 0.137 nan 8.230 nan 0.000 0.437 54 L N -0.760 120.367 121.223 -0.160 0.000 2.093 54 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 54 L C 2.549 179.379 176.870 -0.066 0.000 1.085 54 L CA 1.463 56.240 54.840 -0.106 0.000 0.755 54 L CB -1.635 40.359 42.059 -0.109 0.000 0.904 54 L HN 0.413 nan 8.230 nan 0.000 0.435 55 Q N 0.216 119.989 119.800 -0.046 0.000 2.124 55 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 55 Q C 2.170 178.173 176.000 0.005 0.000 0.977 55 Q CA 1.495 57.299 55.803 0.003 0.000 0.850 55 Q CB -0.457 28.329 28.738 0.081 0.000 0.901 55 Q HN 0.366 nan 8.270 nan 0.000 0.429 56 L N -0.030 121.190 121.223 -0.005 0.000 2.056 56 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 56 L C 2.074 178.934 176.870 -0.016 0.000 1.078 56 L CA 2.119 56.953 54.840 -0.009 0.000 0.749 56 L CB -0.867 41.183 42.059 -0.015 0.000 0.901 56 L HN 0.235 nan 8.230 nan 0.000 0.433 57 A N -0.702 122.100 122.820 -0.031 0.000 2.015 57 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 57 A C 2.392 179.964 177.584 -0.021 0.000 1.163 57 A CA 1.367 53.388 52.037 -0.028 0.000 0.646 57 A CB -0.945 18.031 19.000 -0.040 0.000 0.806 57 A HN 0.555 nan 8.150 nan 0.000 0.448 58 A N -0.242 122.565 122.820 -0.021 0.000 1.930 58 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 58 A C 2.366 179.945 177.584 -0.008 0.000 1.175 58 A CA 2.257 54.285 52.037 -0.015 0.000 0.627 58 A CB -0.991 17.999 19.000 -0.016 0.000 0.815 58 A HN 0.670 nan 8.150 nan 0.000 0.443 59 T N -2.553 111.998 114.554 -0.005 0.000 3.009 59 T HA 0.180 4.530 4.350 -0.000 0.000 0.258 59 T C 1.834 176.533 174.700 -0.002 0.000 1.063 59 T CA 0.842 62.941 62.100 -0.001 0.000 1.139 59 T CB -0.280 68.589 68.868 0.002 0.000 0.890 59 T HN 0.229 nan 8.240 nan 0.000 0.471 60 L N 0.082 121.303 121.223 -0.003 0.000 2.068 60 L HA 0.174 4.514 4.340 -0.000 0.000 0.204 60 L C 2.664 179.533 176.870 -0.003 0.000 1.076 60 L CA 0.968 55.807 54.840 -0.002 0.000 0.753 60 L CB -0.404 41.654 42.059 -0.002 0.000 0.910 60 L HN 0.215 nan 8.230 nan 0.000 0.439 61 L N -0.417 120.802 121.223 -0.006 0.000 2.005 61 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 61 L C 1.393 178.260 176.870 -0.005 0.000 1.072 61 L CA 0.948 55.785 54.840 -0.006 0.000 0.744 61 L CB -0.302 41.752 42.059 -0.009 0.000 0.895 61 L HN 0.096 nan 8.230 nan 0.000 0.433 62 K N 0.897 121.294 120.400 -0.005 0.000 2.368 62 K HA 0.045 4.365 4.320 -0.000 0.000 0.282 62 K C 0.627 177.226 176.600 -0.002 0.000 1.035 62 K CA -0.039 56.246 56.287 -0.004 0.000 0.973 62 K CB 0.516 33.013 32.500 -0.005 0.000 0.957 62 K HN 0.202 nan 8.250 nan 0.000 0.474 63 R N 3.062 123.561 120.500 -0.002 0.000 2.526 63 R HA 0.128 4.468 4.340 -0.000 0.000 0.346 63 R C -0.575 175.725 176.300 -0.000 0.000 0.926 63 R CA -0.494 55.605 56.100 -0.000 0.000 1.147 63 R CB 0.355 30.654 30.300 -0.000 0.000 1.629 63 R HN 0.326 nan 8.270 nan 0.000 0.516 64 R N 2.210 122.710 120.500 -0.001 0.000 2.891 64 R HA 0.437 4.777 4.340 -0.000 0.000 0.248 64 R C -0.632 175.668 176.300 0.000 0.000 1.439 64 R CA -0.028 56.072 56.100 -0.000 0.000 1.288 64 R CB 0.859 31.158 30.300 -0.001 0.000 1.212 64 R HN 0.294 nan 8.270 nan 0.000 0.605 65 A N 0.862 123.683 122.820 0.001 0.000 2.768 65 A HA 0.573 4.893 4.320 -0.000 0.000 0.298 65 A C 0.475 178.060 177.584 0.002 0.000 1.159 65 A CA -0.046 51.992 52.037 0.002 0.000 0.783 65 A CB 0.633 19.634 19.000 0.003 0.000 1.333 65 A HN 0.758 nan 8.150 nan 0.000 0.412 66 G N -0.181 108.620 108.800 0.002 0.000 2.693 66 G HA2 0.070 4.030 3.960 -0.000 0.000 0.226 66 G HA3 0.070 4.030 3.960 -0.000 0.000 0.226 66 G C 0.513 175.414 174.900 0.001 0.000 1.354 66 G CA 0.129 45.230 45.100 0.002 0.000 0.873 66 G HN 1.437 nan 8.290 nan 0.000 0.562 67 V N -0.780 119.134 119.914 0.001 0.000 2.948 67 V HA 0.280 4.400 4.120 -0.000 0.000 0.234 67 V C 1.006 177.101 176.094 0.001 0.000 1.205 67 V CA 1.222 63.522 62.300 0.001 0.000 1.234 67 V CB 0.686 32.509 31.823 0.000 0.000 1.020 67 V HN 0.908 nan 8.190 nan 0.000 0.491 68 V N 1.949 121.864 119.914 0.001 0.000 2.328 68 V HA 0.896 5.016 4.120 -0.000 0.000 0.278 68 V C 0.136 176.231 176.094 0.001 0.000 1.021 68 V CA 0.242 62.542 62.300 0.001 0.000 0.838 68 V CB 0.568 32.391 31.823 0.000 0.000 0.999 68 V HN 0.594 nan 8.190 nan 0.000 0.447 69 R N 2.511 123.012 120.500 0.002 0.000 2.712 69 R HA 0.768 5.108 4.340 -0.000 0.000 0.272 69 R C -1.924 174.377 176.300 0.002 0.000 1.032 69 R CA -0.743 55.358 56.100 0.003 0.000 0.874 69 R CB 1.188 31.490 30.300 0.003 0.000 1.256 69 R HN 0.625 nan 8.270 nan 0.000 0.468 70 D N 0.325 120.727 120.400 0.003 0.000 2.855 70 D HA 0.433 5.073 4.640 -0.000 0.000 0.241 70 D C -0.764 175.539 176.300 0.004 0.000 1.277 70 D CA -0.393 53.608 54.000 0.003 0.000 0.918 70 D CB 1.616 42.417 40.800 0.001 0.000 1.462 70 D HN 0.552 nan 8.370 nan 0.000 0.559 71 R N 2.113 122.615 120.500 0.004 0.000 2.698 71 R HA 0.190 4.530 4.340 -0.000 0.000 0.422 71 R C 1.091 177.393 176.300 0.003 0.000 1.073 71 R CA -0.209 55.893 56.100 0.004 0.000 1.054 71 R CB 0.724 31.027 30.300 0.005 0.000 1.373 71 R HN 0.239 nan 8.270 nan 0.000 0.593 72 T N 1.536 116.091 114.554 0.002 0.000 2.708 72 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 72 T C -0.745 173.954 174.700 -0.001 0.000 1.037 72 T CA 1.184 63.284 62.100 0.001 0.000 1.146 72 T CB -0.602 68.267 68.868 0.000 0.000 0.865 72 T HN 0.247 nan 8.240 nan 0.000 0.435 73 P HA -0.018 nan 4.420 nan 0.000 0.219 73 P C 1.167 178.462 177.300 -0.009 0.000 1.150 73 P CA 1.170 64.266 63.100 -0.007 0.000 0.814 73 P CB -0.017 31.678 31.700 -0.008 0.000 0.787 74 K N -0.241 120.157 120.400 -0.003 0.000 2.057 74 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 74 K C 2.280 178.878 176.600 -0.003 0.000 1.049 74 K CA 1.197 57.483 56.287 -0.002 0.000 0.931 74 K CB -0.477 32.025 32.500 0.004 0.000 0.714 74 K HN 0.175 nan 8.250 nan 0.000 0.440 75 I N 0.873 121.442 120.570 -0.001 0.000 2.353 75 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 75 I C 2.470 178.587 176.117 0.001 0.000 1.119 75 I CA 0.717 62.017 61.300 0.001 0.000 1.417 75 I CB -0.330 37.672 38.000 0.003 0.000 1.078 75 I HN 0.111 nan 8.210 nan 0.000 0.421 76 A N 1.249 124.068 122.820 -0.001 0.000 1.940 76 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 76 A C 2.288 179.870 177.584 -0.003 0.000 1.176 76 A CA 1.622 53.659 52.037 -0.001 0.000 0.631 76 A CB -0.797 18.200 19.000 -0.004 0.000 0.814 76 A HN 0.391 nan 8.150 nan 0.000 0.446 77 I N -0.313 120.250 120.570 -0.012 0.000 2.252 77 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 77 I C 1.815 177.918 176.117 -0.022 0.000 1.102 77 I CA 1.529 62.817 61.300 -0.021 0.000 1.385 77 I CB -0.439 37.540 38.000 -0.035 0.000 1.064 77 I HN 0.202 nan 8.210 nan 0.000 0.414 78 D N 0.365 120.752 120.400 -0.022 0.000 2.144 78 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 78 D C 2.324 178.631 176.300 0.012 0.000 0.978 78 D CA 0.943 54.930 54.000 -0.022 0.000 0.833 78 D CB -0.214 40.581 40.800 -0.008 0.000 0.961 78 D HN 0.082 nan 8.370 nan 0.000 0.470 79 V N 0.590 120.516 119.914 0.020 0.000 2.307 79 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 79 V C 2.455 178.585 176.094 0.060 0.000 1.045 79 V CA 1.174 63.496 62.300 0.037 0.000 1.024 79 V CB -0.429 31.411 31.823 0.028 0.000 0.651 79 V HN 0.219 nan 8.190 nan 0.000 0.449 80 L N 0.171 121.422 121.223 0.047 0.000 2.083 80 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 80 L C 2.626 179.550 176.870 0.091 0.000 1.083 80 L CA 1.448 56.321 54.840 0.054 0.000 0.752 80 L CB -0.720 41.355 42.059 0.025 0.000 0.899 80 L HN 0.355 nan 8.230 nan 0.000 0.433 81 A N -0.365 122.519 122.820 0.107 0.000 2.125 81 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 81 A C 2.071 179.927 177.584 0.454 0.000 1.156 81 A CA 1.794 53.977 52.037 0.244 0.000 0.671 81 A CB -0.492 18.538 19.000 0.051 0.000 0.794 81 A HN 0.372 nan 8.150 nan 0.000 0.459 82 V N -4.576 115.530 119.914 0.319 0.000 3.455 82 V HA 0.233 4.353 4.120 -0.000 0.000 0.250 82 V C 1.976 178.363 176.094 0.488 0.000 1.230 82 V CA 0.474 63.036 62.300 0.436 0.000 1.105 82 V CB -0.508 31.397 31.823 0.137 0.000 0.850 82 V HN 0.314 nan 8.190 nan 0.000 0.461 83 L N 0.239 121.622 121.223 0.266 0.000 2.102 83 L HA 0.035 4.375 4.340 -0.000 0.000 0.202 83 L C 2.636 179.589 176.870 0.139 0.000 1.076 83 L CA 1.184 56.138 54.840 0.189 0.000 0.761 83 L CB -0.315 41.812 42.059 0.113 0.000 0.921 83 L HN 0.214 nan 8.230 nan 0.000 0.444 84 V N 0.349 120.329 119.914 0.109 0.000 2.270 84 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 84 V C -0.290 175.825 176.094 0.035 0.000 1.043 84 V CA 1.844 64.174 62.300 0.050 0.000 1.014 84 V CB -1.760 30.090 31.823 0.044 0.000 0.645 84 V HN 0.324 nan 8.190 nan 0.000 0.447 85 P HA -0.119 nan 4.420 nan 0.000 0.218 85 P C 1.865 179.158 177.300 -0.013 0.000 1.149 85 P CA 1.040 64.162 63.100 0.038 0.000 0.817 85 P CB -0.016 31.713 31.700 0.049 0.000 0.785 86 L N -0.269 120.930 121.223 -0.041 0.000 2.072 86 L HA 0.001 4.340 4.340 -0.000 0.000 0.205 86 L C 2.263 179.121 176.870 -0.019 0.000 1.079 86 L CA 1.864 56.629 54.840 -0.126 0.000 0.752 86 L CB -1.500 40.599 42.059 0.067 0.000 0.906 86 L HN -0.126 nan 8.230 nan 0.000 0.436 87 A N -0.273 122.542 122.820 -0.008 0.000 1.883 87 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 87 A C 2.448 179.961 177.584 -0.117 0.000 1.186 87 A CA 2.045 54.050 52.037 -0.054 0.000 0.624 87 A CB -1.250 17.712 19.000 -0.064 0.000 0.822 87 A HN 0.582 nan 8.150 nan 0.000 0.444 88 A N -1.474 121.253 122.820 -0.154 0.000 1.898 88 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 88 A C 2.066 179.623 177.584 -0.046 0.000 1.181 88 A CA 1.481 53.402 52.037 -0.193 0.000 0.620 88 A CB -0.731 18.122 19.000 -0.245 0.000 0.819 88 A HN 0.678 nan 8.150 nan 0.000 0.442 89 F N 0.331 120.159 119.950 -0.204 0.000 2.161 89 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 89 F C 1.790 177.315 175.800 -0.457 0.000 1.089 89 F CA 1.823 59.485 58.000 -0.563 0.000 1.282 89 F CB -0.040 38.571 39.000 -0.648 0.000 1.010 89 F HN 0.153 nan 8.300 nan 0.000 0.485 90 L N -0.897 120.202 121.223 -0.208 0.000 2.168 90 L HA -0.067 4.273 4.340 -0.000 0.000 0.203 90 L C 2.097 178.838 176.870 -0.216 0.000 1.078 90 L CA 0.660 55.372 54.840 -0.214 0.000 0.780 90 L CB -0.427 41.588 42.059 -0.074 0.000 0.939 90 L HN 0.128 nan 8.230 nan 0.000 0.451 91 L N -1.190 119.929 121.223 -0.173 0.000 2.253 91 L HA 0.053 4.393 4.340 -0.000 0.000 0.205 91 L C 0.469 177.260 176.870 -0.133 0.000 1.078 91 L CA 0.168 54.925 54.840 -0.139 0.000 0.805 91 L CB 0.004 41.991 42.059 -0.119 0.000 0.963 91 L HN 0.098 nan 8.230 nan 0.000 0.459 92 D N -0.101 120.217 120.400 -0.137 0.000 2.295 92 D HA 0.207 4.847 4.640 -0.000 0.000 0.248 92 D C 0.963 177.207 176.300 -0.094 0.000 1.154 92 D CA 0.123 54.088 54.000 -0.059 0.000 0.857 92 D CB 1.864 42.697 40.800 0.054 0.000 1.117 92 D HN 0.082 nan 8.370 nan 0.000 0.468 93 G N 2.180 110.942 108.800 -0.062 0.000 2.539 93 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.215 93 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.215 93 G C 0.596 175.494 174.900 -0.003 0.000 1.141 93 G CA 0.329 45.383 45.100 -0.077 0.000 0.806 93 G HN 0.553 nan 8.290 nan 0.000 0.533 94 S N 0.679 116.411 115.700 0.053 0.000 2.585 94 S HA 0.317 4.787 4.470 -0.000 0.000 0.273 94 S C -1.628 173.086 174.600 0.191 0.000 1.339 94 S CA -0.976 57.278 58.200 0.090 0.000 1.028 94 S CB 1.734 64.978 63.200 0.074 0.000 0.906 94 S HN -0.078 nan 8.310 nan 0.000 0.528 95 P HA -0.004 nan 4.420 nan 0.000 0.226 95 P C 0.074 177.414 177.300 0.067 0.000 1.146 95 P CA 0.830 64.039 63.100 0.181 0.000 0.773 95 P CB -0.126 31.621 31.700 0.080 0.000 0.772 96 D N -1.482 118.970 120.400 0.087 0.000 2.378 96 D HA -0.107 4.533 4.640 -0.000 0.000 0.227 96 D C 1.651 178.011 176.300 0.101 0.000 1.012 96 D CA 0.261 54.278 54.000 0.029 0.000 0.905 96 D CB -0.741 40.090 40.800 0.053 0.000 0.895 96 D HN 0.420 nan 8.370 nan 0.000 0.532 97 W N 1.366 122.735 121.300 0.115 0.000 2.338 97 W HA -0.188 4.472 4.660 0.000 0.000 0.304 97 W C 1.442 178.081 176.519 0.199 0.000 1.212 97 W CA 1.315 58.762 57.345 0.171 0.000 1.264 97 W CB -1.402 28.078 29.460 0.032 0.000 1.142 97 W HN 0.024 nan 8.180 nan 0.000 0.512 98 S N 1.396 116.452 115.700 -1.074 0.000 2.507 98 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 98 S C 1.890 176.217 174.600 -0.455 0.000 0.988 98 S CA 1.120 58.650 58.200 -1.117 0.000 0.944 98 S CB -1.005 61.372 63.200 -1.372 0.000 0.762 98 S HN 0.348 nan 8.310 nan 0.000 0.526 99 L N -0.651 120.396 121.223 -0.293 0.000 2.201 99 L HA -0.010 4.330 4.340 -0.000 0.000 0.212 99 L C 2.016 178.718 176.870 -0.280 0.000 1.105 99 L CA 1.128 55.807 54.840 -0.267 0.000 0.775 99 L CB -0.680 41.205 42.059 -0.289 0.000 0.913 99 L HN 0.284 nan 8.230 nan 0.000 0.440 100 Y N -1.375 118.819 120.300 -0.176 0.000 2.574 100 Y HA -0.162 4.388 4.550 -0.000 0.000 0.294 100 Y C 2.406 178.131 175.900 -0.291 0.000 1.142 100 Y CA 0.435 58.440 58.100 -0.158 0.000 1.314 100 Y CB -0.602 37.821 38.460 -0.062 0.000 0.991 100 Y HN 0.224 nan 8.280 nan 0.000 0.555 101 C N -0.257 118.867 119.300 -0.293 0.000 2.511 101 C HA 0.089 4.549 4.460 -0.000 0.000 0.277 101 C C 2.603 177.210 174.990 -0.639 0.000 1.451 101 C CA 0.536 59.105 59.018 -0.748 0.000 1.735 101 C CB -1.768 25.512 27.740 -0.766 0.000 1.704 101 C HN 0.576 nan 8.230 nan 0.000 0.571 102 A N 0.395 123.023 122.820 -0.320 0.000 2.248 102 A HA 0.020 4.340 4.320 -0.000 0.000 0.210 102 A C 2.109 179.599 177.584 -0.156 0.000 1.174 102 A CA 1.001 52.932 52.037 -0.176 0.000 0.750 102 A CB -0.416 18.498 19.000 -0.142 0.000 0.780 102 A HN 0.393 nan 8.150 nan 0.000 0.478 103 V N -1.263 118.493 119.914 -0.264 0.000 2.392 103 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 103 V C 1.982 178.038 176.094 -0.064 0.000 1.059 103 V CA 1.441 63.631 62.300 -0.183 0.000 1.051 103 V CB -0.869 30.822 31.823 -0.220 0.000 0.658 103 V HN 0.864 nan 8.190 nan 0.000 0.455 104 W N -0.515 120.773 121.300 -0.021 0.000 2.848 104 W HA 0.071 4.731 4.660 -0.000 0.000 0.241 104 W C 1.897 178.399 176.519 -0.028 0.000 1.289 104 W CA 0.075 57.388 57.345 -0.053 0.000 1.396 104 W CB -1.251 28.229 29.460 0.033 0.000 1.138 104 W HN 0.335 nan 8.180 nan 0.000 0.677 105 L N -0.212 121.089 121.223 0.130 0.000 2.362 105 L HA -0.146 4.194 4.340 -0.000 0.000 0.219 105 L C 2.080 178.962 176.870 0.020 0.000 1.134 105 L CA 0.768 55.648 54.840 0.066 0.000 0.807 105 L CB -0.407 41.665 42.059 0.022 0.000 0.927 105 L HN -0.074 nan 8.230 nan 0.000 0.447 106 L N -1.257 119.972 121.223 0.010 0.000 2.418 106 L HA -0.061 4.279 4.340 -0.000 0.000 0.218 106 L C 2.432 179.278 176.870 -0.041 0.000 1.125 106 L CA 0.302 55.117 54.840 -0.042 0.000 0.835 106 L CB -0.373 41.663 42.059 -0.039 0.000 0.953 106 L HN 0.091 nan 8.230 nan 0.000 0.454 107 K N 0.525 120.929 120.400 0.007 0.000 2.057 107 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 107 K C -0.296 176.316 176.600 0.019 0.000 1.050 107 K CA 1.308 57.595 56.287 -0.000 0.000 0.935 107 K CB -1.266 31.235 32.500 0.001 0.000 0.715 107 K HN 0.260 nan 8.250 nan 0.000 0.439 108 P HA -0.083 nan 4.420 nan 0.000 0.218 108 P C 1.176 178.490 177.300 0.025 0.000 1.149 108 P CA 0.835 63.965 63.100 0.050 0.000 0.817 108 P CB 0.069 31.810 31.700 0.070 0.000 0.785 109 L N -1.110 120.051 121.223 -0.104 0.000 2.376 109 L HA 0.009 4.349 4.340 -0.000 0.000 0.219 109 L C 2.587 179.381 176.870 -0.127 0.000 1.133 109 L CA 1.221 55.877 54.840 -0.306 0.000 0.816 109 L CB -0.771 40.947 42.059 -0.567 0.000 0.933 109 L HN -0.133 nan 8.230 nan 0.000 0.449 110 R N -0.065 120.406 120.500 -0.048 0.000 2.066 110 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 110 R C 0.651 176.971 176.300 0.034 0.000 1.131 110 R CA 1.660 57.753 56.100 -0.012 0.000 0.955 110 R CB 0.072 30.367 30.300 -0.008 0.000 0.851 110 R HN 0.291 nan 8.270 nan 0.000 0.432 111 D N -0.130 120.306 120.400 0.059 0.000 2.395 111 D HA 0.056 4.696 4.640 -0.000 0.000 0.213 111 D C -0.286 176.085 176.300 0.117 0.000 1.110 111 D CA 0.152 54.197 54.000 0.076 0.000 0.835 111 D CB 0.778 41.614 40.800 0.061 0.000 0.965 111 D HN -0.008 nan 8.370 nan 0.000 0.505 112 S N 0.001 115.810 115.700 0.180 0.000 2.545 112 S HA 0.151 4.621 4.470 -0.000 0.000 0.275 112 S C 1.332 176.088 174.600 0.260 0.000 1.299 112 S CA -0.273 58.093 58.200 0.276 0.000 1.048 112 S CB 0.909 64.420 63.200 0.518 0.000 0.938 112 S HN 0.059 nan 8.310 nan 0.000 0.496 113 T N 4.968 119.648 114.554 0.210 0.000 3.081 113 T HA 0.019 4.369 4.350 -0.000 0.000 0.255 113 T C 1.221 176.025 174.700 0.173 0.000 1.113 113 T CA 0.308 62.503 62.100 0.159 0.000 1.082 113 T CB -0.271 68.665 68.868 0.115 0.000 0.939 113 T HN 0.705 nan 8.240 nan 0.000 0.506 114 F N 1.574 121.555 119.950 0.053 0.000 2.128 114 F HA 0.088 4.615 4.527 0.000 0.000 0.295 114 F C 1.486 177.236 175.800 -0.084 0.000 1.100 114 F CA 0.732 58.691 58.000 -0.069 0.000 1.260 114 F CB -0.512 38.346 39.000 -0.237 0.000 1.009 114 F HN 0.081 nan 8.300 nan 0.000 0.476 115 F N 0.824 120.694 119.950 -0.133 0.000 2.234 115 F HA -0.016 4.511 4.527 -0.000 0.000 0.299 115 F C -0.466 175.214 175.800 -0.201 0.000 1.087 115 F CA 1.032 58.883 58.000 -0.248 0.000 1.340 115 F CB -2.242 36.753 39.000 -0.009 0.000 1.031 115 F HN 0.048 nan 8.300 nan 0.000 0.500 116 P HA -0.143 nan 4.420 nan 0.000 0.216 116 P C 1.775 179.028 177.300 -0.080 0.000 1.150 116 P CA 1.311 64.408 63.100 -0.005 0.000 0.837 116 P CB -0.043 31.671 31.700 0.023 0.000 0.786 117 V N -0.748 119.083 119.914 -0.139 0.000 2.407 117 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 117 V C 2.356 178.296 176.094 -0.257 0.000 1.041 117 V CA 1.198 63.410 62.300 -0.146 0.000 1.040 117 V CB -1.265 30.529 31.823 -0.048 0.000 0.671 117 V HN 0.035 nan 8.190 nan 0.000 0.455 118 L N 1.603 122.549 121.223 -0.462 0.000 2.083 118 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 118 L C 2.310 179.037 176.870 -0.239 0.000 1.083 118 L CA 2.295 56.872 54.840 -0.439 0.000 0.752 118 L CB -1.106 40.502 42.059 -0.751 0.000 0.899 118 L HN 0.276 nan 8.230 nan 0.000 0.433 119 G N 0.042 108.746 108.800 -0.160 0.000 2.421 119 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 119 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 119 G C 1.613 176.453 174.900 -0.099 0.000 1.171 119 G CA 0.837 45.889 45.100 -0.079 0.000 0.775 119 G HN 0.581 nan 8.290 nan 0.000 0.543 120 R N -0.019 120.408 120.500 -0.122 0.000 2.193 120 R HA 0.178 4.518 4.340 -0.000 0.000 0.213 120 R C 2.091 178.289 176.300 -0.170 0.000 1.055 120 R CA 0.852 56.880 56.100 -0.120 0.000 0.995 120 R CB -0.552 29.688 30.300 -0.099 0.000 0.893 120 R HN 0.240 nan 8.270 nan 0.000 0.459 121 V N 1.575 121.332 119.914 -0.261 0.000 2.379 121 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 121 V C 2.177 178.119 176.094 -0.254 0.000 1.044 121 V CA 1.265 63.338 62.300 -0.379 0.000 1.036 121 V CB -0.315 31.023 31.823 -0.808 0.000 0.664 121 V HN 0.150 nan 8.190 nan 0.000 0.453 122 L N 0.298 121.412 121.223 -0.182 0.000 2.141 122 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 122 L C 2.503 179.327 176.870 -0.078 0.000 1.094 122 L CA 1.995 56.779 54.840 -0.094 0.000 0.763 122 L CB -1.055 40.980 42.059 -0.040 0.000 0.908 122 L HN 0.285 nan 8.230 nan 0.000 0.437 123 A N -0.720 122.049 122.820 -0.084 0.000 1.929 123 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 123 A C 2.026 179.567 177.584 -0.071 0.000 1.176 123 A CA 1.419 53.416 52.037 -0.066 0.000 0.628 123 A CB -0.445 18.518 19.000 -0.061 0.000 0.816 123 A HN 0.455 nan 8.150 nan 0.000 0.444 124 N N -0.202 118.442 118.700 -0.093 0.000 2.494 124 N HA -0.038 4.701 4.740 -0.000 0.000 0.182 124 N C 0.598 176.060 175.510 -0.080 0.000 1.076 124 N CA 0.750 53.748 53.050 -0.087 0.000 0.908 124 N CB 0.137 38.562 38.487 -0.105 0.000 0.967 124 N HN 0.443 nan 8.380 nan 0.000 0.449 125 E N -0.433 119.715 120.200 -0.087 0.000 2.601 125 E HA 0.272 4.622 4.350 -0.000 0.000 0.219 125 E C 1.309 177.860 176.600 -0.082 0.000 0.964 125 E CA -0.148 56.201 56.400 -0.084 0.000 1.050 125 E CB 0.378 30.022 29.700 -0.094 0.000 1.068 125 E HN 0.120 nan 8.360 nan 0.000 0.496 126 A N 1.965 124.745 122.820 -0.067 0.000 1.958 126 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 126 A C 2.207 179.754 177.584 -0.061 0.000 1.178 126 A CA 1.776 53.780 52.037 -0.055 0.000 0.642 126 A CB -0.433 18.544 19.000 -0.040 0.000 0.816 126 A HN 0.083 nan 8.150 nan 0.000 0.453 127 R N -0.015 120.449 120.500 -0.060 0.000 2.073 127 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 127 R C 1.645 177.897 176.300 -0.079 0.000 1.134 127 R CA 1.921 57.987 56.100 -0.058 0.000 0.952 127 R CB -0.636 29.635 30.300 -0.048 0.000 0.850 127 R HN 0.627 nan 8.270 nan 0.000 0.433 128 N N 0.774 119.415 118.700 -0.098 0.000 2.171 128 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 128 N C 2.068 177.450 175.510 -0.213 0.000 1.021 128 N CA 1.063 54.032 53.050 -0.134 0.000 0.854 128 N CB -0.182 38.230 38.487 -0.126 0.000 0.994 128 N HN 0.229 nan 8.380 nan 0.000 0.426 129 L N 0.979 122.068 121.223 -0.224 0.000 2.056 129 L HA -0.064 4.276 4.340 -0.000 0.000 0.207 129 L C 2.215 178.923 176.870 -0.269 0.000 1.078 129 L CA 0.863 55.498 54.840 -0.342 0.000 0.749 129 L CB -0.332 41.605 42.059 -0.204 0.000 0.901 129 L HN 0.072 nan 8.230 nan 0.000 0.433 130 I N -0.365 120.126 120.570 -0.132 0.000 2.394 130 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 130 I C 2.598 178.671 176.117 -0.073 0.000 1.136 130 I CA 1.188 62.448 61.300 -0.067 0.000 1.425 130 I CB -0.797 37.182 38.000 -0.034 0.000 1.079 130 I HN 0.258 nan 8.210 nan 0.000 0.425 131 G N 0.729 109.468 108.800 -0.103 0.000 2.418 131 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 131 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 131 G C 1.684 176.523 174.900 -0.101 0.000 1.158 131 G CA 0.917 45.965 45.100 -0.087 0.000 0.771 131 G HN 0.256 nan 8.290 nan 0.000 0.545 132 V N 1.064 120.850 119.914 -0.212 0.000 2.427 132 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 132 V C 3.102 179.152 176.094 -0.073 0.000 1.051 132 V CA 2.204 64.351 62.300 -0.255 0.000 1.048 132 V CB -0.880 30.539 31.823 -0.674 0.000 0.666 132 V HN 0.381 nan 8.190 nan 0.000 0.456 133 T N 0.534 115.058 114.554 -0.049 0.000 2.777 133 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 133 T C 2.050 176.855 174.700 0.175 0.000 1.040 133 T CA 2.084 64.271 62.100 0.146 0.000 1.141 133 T CB -0.513 68.436 68.868 0.136 0.000 0.868 133 T HN 0.752 nan 8.240 nan 0.000 0.444 134 T N 1.395 116.003 114.554 0.090 0.000 2.867 134 T HA 0.014 4.364 4.350 -0.000 0.000 0.268 134 T C 1.929 176.688 174.700 0.097 0.000 1.057 134 T CA 0.644 62.795 62.100 0.084 0.000 1.136 134 T CB -0.604 68.284 68.868 0.034 0.000 0.874 134 T HN 0.158 nan 8.240 nan 0.000 0.466 135 L N 0.165 121.441 121.223 0.088 0.000 2.083 135 L HA 0.170 4.510 4.340 -0.000 0.000 0.209 135 L C 2.135 179.089 176.870 0.140 0.000 1.083 135 L CA 1.361 56.252 54.840 0.086 0.000 0.752 135 L CB -0.957 41.135 42.059 0.054 0.000 0.899 135 L HN 0.272 nan 8.230 nan 0.000 0.433 136 F N 0.084 120.075 119.950 0.068 0.000 2.102 136 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 136 F C 2.200 178.055 175.800 0.093 0.000 1.105 136 F CA 1.738 59.796 58.000 0.097 0.000 1.239 136 F CB -0.782 38.304 39.000 0.144 0.000 0.991 136 F HN 0.131 nan 8.300 nan 0.000 0.474 137 G N -0.299 108.654 108.800 0.255 0.000 2.418 137 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 137 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 137 G C 1.732 176.692 174.900 0.099 0.000 1.158 137 G CA 1.136 46.338 45.100 0.169 0.000 0.771 137 G HN 0.324 nan 8.290 nan 0.000 0.545 138 V N 0.502 120.463 119.914 0.077 0.000 2.261 138 V HA -0.169 3.950 4.120 -0.000 0.000 0.246 138 V C 3.034 179.176 176.094 0.080 0.000 1.047 138 V CA 1.553 63.898 62.300 0.074 0.000 1.015 138 V CB -0.512 31.340 31.823 0.048 0.000 0.642 138 V HN 0.236 nan 8.190 nan 0.000 0.446 139 V N -0.318 119.605 119.914 0.015 0.000 2.343 139 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 139 V C 2.311 178.368 176.094 -0.062 0.000 1.051 139 V CA 2.112 64.397 62.300 -0.025 0.000 1.036 139 V CB -0.515 31.269 31.823 -0.065 0.000 0.654 139 V HN 0.494 nan 8.190 nan 0.000 0.451 140 L N -1.118 120.014 121.223 -0.152 0.000 1.990 140 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 140 L C 2.327 179.222 176.870 0.041 0.000 1.072 140 L CA 2.266 57.017 54.840 -0.149 0.000 0.755 140 L CB -0.353 41.593 42.059 -0.188 0.000 0.889 140 L HN 0.352 nan 8.230 nan 0.000 0.432 141 F N 0.011 119.950 119.950 -0.018 0.000 2.113 141 F HA -0.171 4.356 4.527 0.000 0.000 0.297 141 F C 2.388 178.213 175.800 0.042 0.000 1.103 141 F CA 1.403 59.419 58.000 0.026 0.000 1.248 141 F CB -0.394 38.620 39.000 0.023 0.000 0.999 141 F HN 0.139 nan 8.300 nan 0.000 0.475 142 A N -0.327 122.613 122.820 0.200 0.000 1.883 142 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 142 A C 2.325 179.940 177.584 0.051 0.000 1.186 142 A CA 2.070 54.178 52.037 0.120 0.000 0.624 142 A CB -1.417 17.651 19.000 0.113 0.000 0.822 142 A HN 0.255 nan 8.150 nan 0.000 0.444 143 V N -0.247 119.702 119.914 0.059 0.000 2.343 143 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 143 V C 3.060 179.249 176.094 0.159 0.000 1.051 143 V CA 2.010 64.375 62.300 0.108 0.000 1.036 143 V CB -1.099 30.785 31.823 0.101 0.000 0.654 143 V HN 0.644 nan 8.190 nan 0.000 0.451 144 A N -0.347 122.528 122.820 0.092 0.000 1.902 144 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 144 A C 2.168 179.748 177.584 -0.006 0.000 1.181 144 A CA 2.159 54.245 52.037 0.082 0.000 0.623 144 A CB -0.619 18.348 19.000 -0.055 0.000 0.818 144 A HN 0.483 nan 8.150 nan 0.000 0.443 145 L N -0.237 120.894 121.223 -0.154 0.000 2.012 145 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 145 L C 2.676 179.582 176.870 0.059 0.000 1.073 145 L CA 2.364 57.151 54.840 -0.088 0.000 0.748 145 L CB -0.620 41.370 42.059 -0.114 0.000 0.891 145 L HN 0.347 nan 8.230 nan 0.000 0.431 146 A N -0.451 122.391 122.820 0.036 0.000 1.877 146 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 146 A C 2.443 180.010 177.584 -0.027 0.000 1.186 146 A CA 1.822 53.870 52.037 0.017 0.000 0.620 146 A CB -1.281 17.731 19.000 0.020 0.000 0.822 146 A HN 0.593 nan 8.150 nan 0.000 0.443 147 A N -1.683 121.124 122.820 -0.021 0.000 2.019 147 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 147 A C 2.066 179.580 177.584 -0.117 0.000 1.164 147 A CA 1.559 53.485 52.037 -0.186 0.000 0.644 147 A CB -0.734 18.119 19.000 -0.245 0.000 0.805 147 A HN 0.779 nan 8.150 nan 0.000 0.449 148 Y N 0.477 120.745 120.300 -0.052 0.000 2.092 148 Y HA -0.189 4.361 4.550 -0.000 0.000 0.282 148 Y C 2.298 178.164 175.900 -0.056 0.000 1.126 148 Y CA 2.193 60.292 58.100 -0.001 0.000 1.111 148 Y CB -0.348 38.109 38.460 -0.006 0.000 0.987 148 Y HN 0.051 nan 8.280 nan 0.000 0.489 149 V N 1.137 120.926 119.914 -0.209 0.000 2.332 149 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 149 V C 2.320 178.254 176.094 -0.267 0.000 1.055 149 V CA 2.245 64.370 62.300 -0.291 0.000 1.038 149 V CB -0.756 31.019 31.823 -0.081 0.000 0.651 149 V HN 0.509 nan 8.190 nan 0.000 0.450 150 I N -0.303 120.128 120.570 -0.231 0.000 2.163 150 I HA -0.152 4.018 4.170 -0.000 0.000 0.240 150 I C 2.287 178.225 176.117 -0.298 0.000 1.081 150 I CA 1.462 62.618 61.300 -0.239 0.000 1.353 150 I CB -0.321 37.530 38.000 -0.248 0.000 1.054 150 I HN 0.292 nan 8.210 nan 0.000 0.407 151 E N 0.357 120.310 120.200 -0.412 0.000 2.474 151 E HA 0.046 4.396 4.350 -0.000 0.000 0.195 151 E C 1.858 178.301 176.600 -0.262 0.000 1.039 151 E CA -0.090 56.029 56.400 -0.469 0.000 0.881 151 E CB 0.180 29.237 29.700 -1.072 0.000 0.970 151 E HN 0.397 nan 8.360 nan 0.000 0.486 152 R N 1.166 121.502 120.500 -0.274 0.000 2.122 152 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 152 R C 1.503 177.733 176.300 -0.117 0.000 1.129 152 R CA 2.016 57.976 56.100 -0.234 0.000 0.925 152 R CB -0.037 30.019 30.300 -0.408 0.000 0.850 152 R HN 0.159 nan 8.270 nan 0.000 0.431 153 D N -0.221 120.105 120.400 -0.124 0.000 2.194 153 D HA -0.060 4.580 4.640 -0.000 0.000 0.204 153 D C 1.983 178.251 176.300 -0.055 0.000 0.964 153 D CA 0.981 54.936 54.000 -0.076 0.000 0.846 153 D CB -0.043 40.711 40.800 -0.076 0.000 0.962 153 D HN 0.300 nan 8.370 nan 0.000 0.490 154 I N 0.196 120.721 120.570 -0.074 0.000 2.286 154 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 154 I C 1.352 177.456 176.117 -0.021 0.000 1.104 154 I CA 0.887 62.153 61.300 -0.057 0.000 1.397 154 I CB -0.055 37.891 38.000 -0.090 0.000 1.072 154 I HN -0.202 nan 8.210 nan 0.000 0.417 155 Q N 0.608 120.406 119.800 -0.003 0.000 2.700 155 Q HA 0.223 4.563 4.340 -0.000 0.000 0.249 155 Q C -1.967 174.100 176.000 0.112 0.000 1.033 155 Q CA -1.738 54.116 55.803 0.084 0.000 0.804 155 Q CB 1.472 30.325 28.738 0.192 0.000 1.164 155 Q HN 0.029 nan 8.270 nan 0.000 0.500 156 P HA -0.122 nan 4.420 nan 0.000 0.215 156 P C 0.252 177.593 177.300 0.068 0.000 1.157 156 P CA 1.096 64.230 63.100 0.057 0.000 0.859 156 P CB 0.472 32.192 31.700 0.033 0.000 0.786 157 E N -0.833 119.401 120.200 0.057 0.000 2.371 157 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 157 E C 1.473 178.089 176.600 0.026 0.000 1.012 157 E CA 0.834 57.257 56.400 0.038 0.000 0.860 157 E CB -0.221 29.494 29.700 0.025 0.000 0.811 157 E HN 0.253 nan 8.360 nan 0.000 0.502 158 K N -1.255 119.172 120.400 0.046 0.000 2.380 158 K HA 0.220 4.540 4.320 -0.000 0.000 0.198 158 K C -0.125 176.306 176.600 -0.282 0.000 1.070 158 K CA 0.077 56.326 56.287 -0.063 0.000 1.040 158 K CB 0.734 33.226 32.500 -0.012 0.000 0.903 158 K HN 0.024 nan 8.250 nan 0.000 0.549 159 F N -0.807 119.165 119.950 0.036 0.000 2.856 159 F HA 0.222 4.749 4.527 -0.000 0.000 0.333 159 F C 1.364 177.233 175.800 0.115 0.000 1.200 159 F CA -0.605 57.422 58.000 0.045 0.000 1.128 159 F CB 1.246 40.209 39.000 -0.061 0.000 1.172 159 F HN -0.030 nan 8.300 nan 0.000 0.511 160 G N 0.065 109.000 108.800 0.225 0.000 2.679 160 G HA2 0.155 4.115 3.960 -0.000 0.000 0.212 160 G HA3 0.155 4.115 3.960 -0.000 0.000 0.212 160 G C 0.484 175.601 174.900 0.362 0.000 1.137 160 G CA 0.886 46.123 45.100 0.228 0.000 0.787 160 G HN 0.332 nan 8.290 nan 0.000 0.534 161 S N -1.542 114.347 115.700 0.315 0.000 2.638 161 S HA 0.515 4.985 4.470 -0.000 0.000 0.274 161 S C 0.809 175.340 174.600 -0.116 0.000 1.157 161 S CA -0.833 57.407 58.200 0.067 0.000 0.826 161 S CB 1.105 64.310 63.200 0.008 0.000 1.139 161 S HN -0.195 nan 8.310 nan 0.000 0.474 162 I N 0.936 121.239 120.570 -0.446 0.000 2.179 162 I HA -0.015 4.155 4.170 -0.000 0.000 0.242 162 I C -0.818 175.243 176.117 -0.094 0.000 1.088 162 I CA 0.919 62.013 61.300 -0.343 0.000 1.357 162 I CB -2.748 34.997 38.000 -0.424 0.000 1.051 162 I HN 0.494 nan 8.210 nan 0.000 0.409 163 P HA -0.180 nan 4.420 nan 0.000 0.216 163 P C 1.758 179.121 177.300 0.105 0.000 1.150 163 P CA 1.497 64.629 63.100 0.054 0.000 0.843 163 P CB -0.089 31.634 31.700 0.038 0.000 0.787 164 Q N -1.007 118.836 119.800 0.072 0.000 2.119 164 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 164 Q C 2.193 178.248 176.000 0.092 0.000 0.972 164 Q CA 1.557 57.406 55.803 0.076 0.000 0.847 164 Q CB -0.583 28.161 28.738 0.010 0.000 0.903 164 Q HN 0.190 nan 8.270 nan 0.000 0.433 165 A N 0.402 123.300 122.820 0.129 0.000 1.929 165 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 165 A C 1.995 179.769 177.584 0.316 0.000 1.176 165 A CA 0.894 53.082 52.037 0.252 0.000 0.628 165 A CB -0.345 18.838 19.000 0.305 0.000 0.816 165 A HN 0.268 nan 8.150 nan 0.000 0.444 166 M N -1.478 118.240 119.600 0.197 0.000 2.159 166 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 166 M C 2.203 178.644 176.300 0.235 0.000 1.063 166 M CA 1.591 57.000 55.300 0.183 0.000 1.110 166 M CB -0.324 32.370 32.600 0.157 0.000 1.374 166 M HN 0.831 nan 8.290 nan 0.000 0.411 167 W N 0.088 121.445 121.300 0.096 0.000 2.355 167 W HA -0.292 4.368 4.660 -0.000 0.000 0.309 167 W C 2.093 178.688 176.519 0.128 0.000 1.206 167 W CA 1.376 58.774 57.345 0.088 0.000 1.284 167 W CB -0.772 28.715 29.460 0.045 0.000 1.145 167 W HN 0.398 nan 8.180 nan 0.000 0.502 168 W N 1.964 123.165 121.300 -0.166 0.000 2.342 168 W HA -0.176 4.484 4.660 -0.000 0.000 0.297 168 W C 2.448 178.876 176.519 -0.151 0.000 1.213 168 W CA 3.392 60.603 57.345 -0.222 0.000 1.251 168 W CB -0.726 28.687 29.460 -0.078 0.000 1.136 168 W HN -0.056 nan 8.180 nan 0.000 0.526 169 A N 0.351 123.135 122.820 -0.061 0.000 1.877 169 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 169 A C 2.100 179.473 177.584 -0.350 0.000 1.186 169 A CA 3.089 54.957 52.037 -0.281 0.000 0.620 169 A CB -1.526 17.476 19.000 0.003 0.000 0.822 169 A HN 0.538 nan 8.150 nan 0.000 0.443 170 V N -2.535 117.257 119.914 -0.203 0.000 2.427 170 V HA -0.140 3.979 4.120 -0.000 0.000 0.248 170 V C 2.211 178.162 176.094 -0.238 0.000 1.051 170 V CA 1.806 64.044 62.300 -0.102 0.000 1.048 170 V CB -1.360 30.491 31.823 0.047 0.000 0.666 170 V HN 0.185 nan 8.190 nan 0.000 0.456 171 V N 1.414 121.045 119.914 -0.470 0.000 2.332 171 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 171 V C 2.732 178.556 176.094 -0.450 0.000 1.055 171 V CA 2.916 64.908 62.300 -0.513 0.000 1.038 171 V CB -0.975 30.451 31.823 -0.662 0.000 0.651 171 V HN 0.710 nan 8.190 nan 0.000 0.450 172 T N -0.384 113.798 114.554 -0.620 0.000 2.901 172 T HA -0.024 4.326 4.350 -0.000 0.000 0.252 172 T C 1.800 176.279 174.700 -0.368 0.000 1.035 172 T CA 1.102 62.836 62.100 -0.611 0.000 1.142 172 T CB -0.216 67.954 68.868 -1.163 0.000 0.869 172 T HN 0.264 nan 8.240 nan 0.000 0.442 173 L N 2.328 123.348 121.223 -0.337 0.000 2.056 173 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 173 L C 2.448 179.374 176.870 0.093 0.000 1.078 173 L CA 1.827 56.574 54.840 -0.154 0.000 0.749 173 L CB -0.756 41.138 42.059 -0.275 0.000 0.901 173 L HN 0.325 nan 8.230 nan 0.000 0.433 174 S N -1.614 114.176 115.700 0.150 0.000 2.555 174 S HA -0.074 4.396 4.470 -0.000 0.000 0.230 174 S C 1.063 175.802 174.600 0.233 0.000 0.978 174 S CA 0.715 59.076 58.200 0.268 0.000 0.934 174 S CB -1.217 62.067 63.200 0.139 0.000 0.766 174 S HN 0.754 nan 8.310 nan 0.000 0.533 175 T N -2.788 111.780 114.554 0.024 0.000 4.252 175 T HA -0.236 4.114 4.350 -0.000 0.000 0.331 175 T C 0.647 175.266 174.700 -0.134 0.000 0.771 175 T CA 1.359 63.405 62.100 -0.090 0.000 1.939 175 T CB -2.938 65.838 68.868 -0.152 0.000 1.907 175 T HN 0.449 nan 8.240 nan 0.000 0.892 176 T N 1.089 115.534 114.554 -0.181 0.000 2.673 176 T HA 0.428 4.778 4.350 -0.000 0.000 0.248 176 T C 1.631 176.117 174.700 -0.357 0.000 1.080 176 T CA 1.219 63.137 62.100 -0.303 0.000 1.203 176 T CB -1.023 67.602 68.868 -0.406 0.000 0.893 176 T HN 2.196 nan 8.240 nan 0.000 0.404 177 G N 0.814 109.384 108.800 -0.384 0.000 2.540 177 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 177 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 177 G C 0.218 174.999 174.900 -0.198 0.000 0.993 177 G CA 0.200 45.150 45.100 -0.251 0.000 1.327 177 G HN 0.494 nan 8.290 nan 0.000 0.485 178 Y N 0.201 120.468 120.300 -0.054 0.000 2.133 178 Y HA 0.218 4.768 4.550 -0.000 0.000 0.287 178 Y C 2.654 178.577 175.900 0.039 0.000 1.134 178 Y CA 1.957 60.065 58.100 0.013 0.000 1.133 178 Y CB 0.045 38.544 38.460 0.066 0.000 0.987 178 Y HN 1.495 nan 8.280 nan 0.000 0.502 179 G N -0.771 108.169 108.800 0.232 0.000 2.198 179 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.156 179 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.156 179 G C 0.720 175.736 174.900 0.194 0.000 1.012 179 G CA 0.312 45.520 45.100 0.180 0.000 0.692 179 G HN 0.452 nan 8.290 nan 0.000 0.492 180 D N 0.641 121.182 120.400 0.235 0.000 2.183 180 D HA -0.013 4.627 4.640 -0.000 0.000 0.203 180 D C 1.093 177.516 176.300 0.205 0.000 0.969 180 D CA 1.677 55.803 54.000 0.210 0.000 0.842 180 D CB -0.257 40.689 40.800 0.244 0.000 0.957 180 D HN 0.770 nan 8.370 nan 0.000 0.484 181 T N -0.871 113.834 114.554 0.251 0.000 2.879 181 T HA 0.667 5.017 4.350 -0.000 0.000 0.290 181 T C -0.315 174.618 174.700 0.388 0.000 0.993 181 T CA -0.899 61.336 62.100 0.226 0.000 0.975 181 T CB 1.640 70.553 68.868 0.075 0.000 0.981 181 T HN 0.081 nan 8.240 nan 0.000 0.439 182 I N 3.077 123.861 120.570 0.356 0.000 2.607 182 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 182 I C -2.742 173.502 176.117 0.212 0.000 1.129 182 I CA -2.847 58.658 61.300 0.341 0.000 1.042 182 I CB 2.801 40.941 38.000 0.233 0.000 1.242 182 I HN 0.355 nan 8.210 nan 0.000 0.421 183 P HA 0.107 nan 4.420 nan 0.000 0.265 183 P C -0.357 176.859 177.300 -0.140 0.000 1.193 183 P CA 0.102 63.002 63.100 -0.334 0.000 0.765 183 P CB 0.681 32.127 31.700 -0.422 0.000 0.823 184 Q N 0.761 120.464 119.800 -0.161 0.000 2.390 184 Q HA 0.047 4.387 4.340 -0.000 0.000 0.216 184 Q C 0.658 176.623 176.000 -0.057 0.000 0.916 184 Q CA 0.352 56.116 55.803 -0.066 0.000 0.911 184 Q CB 0.083 28.797 28.738 -0.040 0.000 1.035 184 Q HN 0.577 nan 8.270 nan 0.000 0.541 185 S N -0.442 115.197 115.700 -0.102 0.000 2.592 185 S HA 0.066 4.536 4.470 -0.000 0.000 0.271 185 S C 0.664 175.259 174.600 -0.008 0.000 1.326 185 S CA -0.739 57.434 58.200 -0.044 0.000 1.024 185 S CB 0.706 63.860 63.200 -0.077 0.000 0.921 185 S HN 0.300 nan 8.310 nan 0.000 0.527 186 F N 2.367 122.275 119.950 -0.070 0.000 2.091 186 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 186 F C 2.389 178.152 175.800 -0.060 0.000 1.103 186 F CA 1.912 59.881 58.000 -0.052 0.000 1.228 186 F CB -1.038 37.938 39.000 -0.039 0.000 0.984 186 F HN 0.774 nan 8.300 nan 0.000 0.477 187 A N 0.520 123.315 122.820 -0.040 0.000 1.873 187 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 187 A C 2.517 179.958 177.584 -0.239 0.000 1.193 187 A CA 2.036 53.986 52.037 -0.145 0.000 0.629 187 A CB -1.886 17.089 19.000 -0.041 0.000 0.826 187 A HN 0.546 nan 8.150 nan 0.000 0.447 188 G N -1.141 107.518 108.800 -0.236 0.000 2.422 188 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 188 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 188 G C 1.748 176.509 174.900 -0.232 0.000 1.146 188 G CA 0.876 45.800 45.100 -0.292 0.000 0.769 188 G HN 0.563 nan 8.290 nan 0.000 0.547 189 R N -0.426 119.941 120.500 -0.221 0.000 2.189 189 R HA 0.085 4.425 4.340 -0.000 0.000 0.218 189 R C 2.551 178.737 176.300 -0.190 0.000 1.074 189 R CA 0.492 56.501 56.100 -0.152 0.000 0.991 189 R CB -0.118 30.110 30.300 -0.121 0.000 0.883 189 R HN 0.307 nan 8.270 nan 0.000 0.457 190 V N 1.145 120.851 119.914 -0.347 0.000 2.379 190 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 190 V C 2.108 178.118 176.094 -0.140 0.000 1.044 190 V CA 1.380 63.492 62.300 -0.314 0.000 1.036 190 V CB -0.376 31.163 31.823 -0.473 0.000 0.664 190 V HN 0.250 nan 8.190 nan 0.000 0.453 191 L N 1.208 122.365 121.223 -0.111 0.000 2.017 191 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 191 L C 2.500 179.427 176.870 0.096 0.000 1.073 191 L CA 2.447 57.281 54.840 -0.009 0.000 0.745 191 L CB -1.037 41.013 42.059 -0.015 0.000 0.894 191 L HN 0.201 nan 8.230 nan 0.000 0.432 192 A N -0.071 122.842 122.820 0.155 0.000 1.884 192 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 192 A C 2.393 180.054 177.584 0.129 0.000 1.197 192 A CA 2.197 54.425 52.037 0.318 0.000 0.637 192 A CB -1.879 17.324 19.000 0.338 0.000 0.827 192 A HN 0.595 nan 8.150 nan 0.000 0.450 193 G N -0.927 107.902 108.800 0.048 0.000 2.442 193 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.219 193 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.219 193 G C 1.689 176.591 174.900 0.004 0.000 1.141 193 G CA 1.583 46.689 45.100 0.009 0.000 0.763 193 G HN 0.953 nan 8.290 nan 0.000 0.554 194 A N -0.046 122.780 122.820 0.010 0.000 1.968 194 A HA 0.192 4.512 4.320 -0.000 0.000 0.217 194 A C 2.551 180.141 177.584 0.010 0.000 1.169 194 A CA 1.592 53.634 52.037 0.009 0.000 0.638 194 A CB -0.298 18.707 19.000 0.009 0.000 0.812 194 A HN 0.266 nan 8.150 nan 0.000 0.446 195 V N -0.347 119.577 119.914 0.017 0.000 2.358 195 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 195 V C 2.551 178.608 176.094 -0.061 0.000 1.047 195 V CA 2.099 64.380 62.300 -0.032 0.000 1.035 195 V CB -0.786 30.990 31.823 -0.079 0.000 0.658 195 V HN 0.551 nan 8.190 nan 0.000 0.452 196 M N -1.151 118.416 119.600 -0.056 0.000 2.132 196 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 196 M C 2.317 178.598 176.300 -0.032 0.000 1.065 196 M CA 1.925 57.189 55.300 -0.060 0.000 1.122 196 M CB -0.335 32.231 32.600 -0.057 0.000 1.365 196 M HN 0.266 nan 8.290 nan 0.000 0.411 197 M N -0.313 119.277 119.600 -0.016 0.000 2.117 197 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 197 M C 2.344 178.655 176.300 0.018 0.000 1.065 197 M CA 1.985 57.283 55.300 -0.004 0.000 1.114 197 M CB -0.456 32.144 32.600 -0.001 0.000 1.361 197 M HN 0.372 nan 8.290 nan 0.000 0.408 198 S N -0.347 115.366 115.700 0.022 0.000 2.453 198 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 198 S C 1.917 176.571 174.600 0.091 0.000 1.005 198 S CA 0.858 59.085 58.200 0.045 0.000 0.949 198 S CB -1.024 62.190 63.200 0.023 0.000 0.774 198 S HN 0.535 nan 8.310 nan 0.000 0.510 199 G N 2.819 111.670 108.800 0.085 0.000 2.459 199 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 199 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 199 G C 1.357 176.428 174.900 0.286 0.000 1.183 199 G CA 1.093 46.309 45.100 0.192 0.000 0.776 199 G HN 0.595 nan 8.290 nan 0.000 0.552 200 I N 1.468 122.104 120.570 0.110 0.000 2.423 200 I HA -0.086 4.084 4.170 -0.000 0.000 0.254 200 I C 2.959 179.174 176.117 0.162 0.000 1.151 200 I CA 0.844 62.189 61.300 0.075 0.000 1.421 200 I CB -0.447 37.543 38.000 -0.017 0.000 1.079 200 I HN 0.242 nan 8.210 nan 0.000 0.431 201 G N 1.298 110.185 108.800 0.145 0.000 2.394 201 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.214 201 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.214 201 G C 1.708 176.719 174.900 0.185 0.000 1.176 201 G CA 0.432 45.612 45.100 0.134 0.000 0.786 201 G HN 0.298 nan 8.290 nan 0.000 0.533 202 I N -0.411 120.306 120.570 0.245 0.000 2.252 202 I HA -0.077 4.093 4.170 -0.000 0.000 0.245 202 I C 2.456 178.779 176.117 0.344 0.000 1.102 202 I CA 0.700 62.178 61.300 0.298 0.000 1.385 202 I CB -0.223 38.008 38.000 0.385 0.000 1.064 202 I HN 0.084 nan 8.210 nan 0.000 0.414 203 F N 0.968 121.036 119.950 0.198 0.000 2.091 203 F HA -0.249 4.278 4.527 0.000 0.000 0.299 203 F C 2.510 178.407 175.800 0.163 0.000 1.103 203 F CA 1.890 59.984 58.000 0.157 0.000 1.228 203 F CB -0.876 38.167 39.000 0.071 0.000 0.984 203 F HN 0.066 nan 8.300 nan 0.000 0.477 204 G N -0.666 108.320 108.800 0.309 0.000 2.443 204 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 204 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 204 G C 1.670 176.661 174.900 0.152 0.000 1.131 204 G CA 0.542 45.758 45.100 0.194 0.000 0.775 204 G HN 0.302 nan 8.290 nan 0.000 0.547 205 L N -1.430 119.882 121.223 0.148 0.000 2.044 205 L HA 0.035 4.375 4.340 -0.000 0.000 0.205 205 L C 2.695 179.588 176.870 0.038 0.000 1.075 205 L CA 0.808 55.684 54.840 0.060 0.000 0.747 205 L CB -0.340 41.727 42.059 0.012 0.000 0.903 205 L HN 0.280 nan 8.230 nan 0.000 0.435 206 W N -0.082 121.216 121.300 -0.003 0.000 2.318 206 W HA -0.263 4.397 4.660 -0.000 0.000 0.313 206 W C 2.699 179.224 176.519 0.010 0.000 1.221 206 W CA 1.637 58.965 57.345 -0.029 0.000 1.266 206 W CB -0.379 29.013 29.460 -0.114 0.000 1.150 206 W HN 0.134 nan 8.180 nan 0.000 0.496 207 A N 0.103 123.085 122.820 0.271 0.000 1.933 207 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 207 A C 2.203 179.872 177.584 0.141 0.000 1.175 207 A CA 1.941 54.093 52.037 0.191 0.000 0.628 207 A CB -1.486 17.613 19.000 0.166 0.000 0.814 207 A HN 0.331 nan 8.150 nan 0.000 0.444 208 G N 0.043 108.906 108.800 0.106 0.000 2.404 208 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.215 208 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.215 208 G C 1.412 176.343 174.900 0.052 0.000 1.174 208 G CA 1.052 46.190 45.100 0.063 0.000 0.780 208 G HN 0.341 nan 8.290 nan 0.000 0.537 209 I N 0.945 121.530 120.570 0.024 0.000 2.142 209 I HA -0.090 4.080 4.170 -0.000 0.000 0.240 209 I C 2.861 179.009 176.117 0.050 0.000 1.078 209 I CA 0.991 62.286 61.300 -0.009 0.000 1.343 209 I CB -1.169 36.760 38.000 -0.118 0.000 1.046 209 I HN 0.146 nan 8.210 nan 0.000 0.405 210 L N 0.530 121.826 121.223 0.122 0.000 2.141 210 L HA -0.126 4.213 4.340 -0.000 0.000 0.209 210 L C 2.754 179.804 176.870 0.300 0.000 1.094 210 L CA 1.118 56.087 54.840 0.215 0.000 0.763 210 L CB -0.666 41.584 42.059 0.318 0.000 0.908 210 L HN 0.175 nan 8.230 nan 0.000 0.437 211 A N -0.274 122.683 122.820 0.227 0.000 1.930 211 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 211 A C 2.352 180.067 177.584 0.217 0.000 1.175 211 A CA 2.181 54.348 52.037 0.216 0.000 0.627 211 A CB -0.782 18.293 19.000 0.125 0.000 0.815 211 A HN 0.397 nan 8.150 nan 0.000 0.443 212 T N -0.411 114.238 114.554 0.159 0.000 2.857 212 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 212 T C 1.955 176.761 174.700 0.177 0.000 1.048 212 T CA 1.125 63.334 62.100 0.182 0.000 1.139 212 T CB -0.490 68.440 68.868 0.104 0.000 0.874 212 T HN 0.541 nan 8.240 nan 0.000 0.455 213 G N 0.549 109.399 108.800 0.083 0.000 2.422 213 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.218 213 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.218 213 G C 1.121 175.937 174.900 -0.139 0.000 1.146 213 G CA 0.273 45.331 45.100 -0.070 0.000 0.769 213 G HN 0.459 nan 8.290 nan 0.000 0.547 214 F N -1.005 118.991 119.950 0.077 0.000 2.615 214 F HA 0.181 4.707 4.527 -0.000 0.000 0.297 214 F C 2.117 177.974 175.800 0.094 0.000 1.124 214 F CA -0.024 58.017 58.000 0.069 0.000 1.451 214 F CB -0.164 38.883 39.000 0.079 0.000 1.103 214 F HN 0.231 nan 8.300 nan 0.000 0.569 215 Y N 1.057 121.450 120.300 0.156 0.000 2.263 215 Y HA -0.154 4.396 4.550 -0.000 0.000 0.292 215 Y C 2.042 177.970 175.900 0.048 0.000 1.130 215 Y CA 1.538 59.692 58.100 0.090 0.000 1.179 215 Y CB -0.587 37.913 38.460 0.066 0.000 0.998 215 Y HN 0.068 nan 8.280 nan 0.000 0.532 216 Q N -0.334 119.366 119.800 -0.167 0.000 2.436 216 Q HA -0.143 4.197 4.340 -0.000 0.000 0.209 216 Q C 1.675 177.564 176.000 -0.185 0.000 0.965 216 Q CA 1.092 56.737 55.803 -0.263 0.000 0.910 216 Q CB 0.077 28.740 28.738 -0.125 0.000 0.980 216 Q HN 0.391 nan 8.270 nan 0.000 0.491 217 E N -0.204 119.931 120.200 -0.108 0.000 2.285 217 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 217 E C 1.558 178.128 176.600 -0.049 0.000 0.997 217 E CA 0.496 56.857 56.400 -0.064 0.000 0.845 217 E CB 0.305 30.002 29.700 -0.005 0.000 0.782 217 E HN 0.100 nan 8.360 nan 0.000 0.491 218 V N 0.708 120.580 119.914 -0.069 0.000 2.591 218 V HA -0.090 4.030 4.120 -0.000 0.000 0.249 218 V C 2.300 178.319 176.094 -0.125 0.000 1.053 218 V CA 1.139 63.400 62.300 -0.065 0.000 1.068 218 V CB -0.392 31.416 31.823 -0.024 0.000 0.689 218 V HN 0.177 nan 8.190 nan 0.000 0.462 219 R N 0.360 120.721 120.500 -0.233 0.000 2.096 219 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 219 R C 2.393 178.621 176.300 -0.121 0.000 1.127 219 R CA 1.347 57.322 56.100 -0.209 0.000 0.968 219 R CB -0.475 29.649 30.300 -0.292 0.000 0.861 219 R HN 0.409 nan 8.270 nan 0.000 0.440 220 R N -0.017 120.419 120.500 -0.107 0.000 2.189 220 R HA -0.041 4.299 4.340 -0.000 0.000 0.218 220 R C 1.521 177.791 176.300 -0.049 0.000 1.074 220 R CA 1.026 57.083 56.100 -0.071 0.000 0.991 220 R CB -0.182 30.077 30.300 -0.069 0.000 0.883 220 R HN 0.190 nan 8.270 nan 0.000 0.457 221 G N -0.493 108.280 108.800 -0.046 0.000 3.279 221 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.230 221 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.230 221 G C 0.114 175.000 174.900 -0.023 0.000 1.230 221 G CA -0.087 44.998 45.100 -0.025 0.000 0.891 221 G HN 0.251 nan 8.290 nan 0.000 0.518 222 D N -0.936 119.445 120.400 -0.031 0.000 2.363 222 D HA 0.230 4.870 4.640 -0.000 0.000 0.214 222 D C 1.995 178.284 176.300 -0.018 0.000 1.093 222 D CA -0.035 53.950 54.000 -0.024 0.000 0.837 222 D CB -0.185 40.597 40.800 -0.030 0.000 0.948 222 D HN 0.159 nan 8.370 nan 0.000 0.507 223 F N 0.077 120.016 119.950 -0.018 0.000 2.206 223 F HA 0.206 4.733 4.527 -0.000 0.000 0.298 223 F C 2.326 178.121 175.800 -0.009 0.000 1.090 223 F CA 1.353 59.344 58.000 -0.014 0.000 1.323 223 F CB -1.003 37.988 39.000 -0.015 0.000 1.028 223 F HN 0.137 nan 8.300 nan 0.000 0.492 224 V N -0.159 119.750 119.914 -0.007 0.000 3.608 224 V HA 0.320 4.440 4.120 -0.000 0.000 0.269 224 V C 1.985 178.077 176.094 -0.003 0.000 1.245 224 V CA 1.864 64.162 62.300 -0.003 0.000 1.138 224 V CB -1.345 30.477 31.823 -0.001 0.000 0.841 224 V HN 0.637 nan 8.190 nan 0.000 0.451 225 R N -0.179 120.318 120.500 -0.004 0.000 2.175 225 R HA 0.162 4.502 4.340 -0.000 0.000 0.202 225 R C 1.814 178.112 176.300 -0.004 0.000 1.018 225 R CA 1.697 57.796 56.100 -0.003 0.000 1.029 225 R CB -1.632 28.666 30.300 -0.003 0.000 0.959 225 R HN 0.854 nan 8.270 nan 0.000 0.480 226 N N -1.770 116.927 118.700 -0.006 0.000 2.388 226 N HA 0.136 4.876 4.740 -0.000 0.000 0.176 226 N C 2.063 177.570 175.510 -0.005 0.000 1.062 226 N CA 1.122 54.169 53.050 -0.006 0.000 0.895 226 N CB -0.478 38.004 38.487 -0.008 0.000 1.018 226 N HN 0.840 nan 8.380 nan 0.000 0.456 227 W N -0.756 120.541 121.300 -0.005 0.000 2.798 227 W HA 0.472 5.132 4.660 -0.000 0.000 0.260 227 W C 2.426 178.944 176.519 -0.003 0.000 1.165 227 W CA 1.682 59.025 57.345 -0.004 0.000 1.501 227 W CB -0.397 29.059 29.460 -0.005 0.000 1.023 227 W HN 0.713 nan 8.180 nan 0.000 0.615 228 Q N 0.243 120.041 119.800 -0.002 0.000 2.200 228 Q HA 0.568 4.908 4.340 -0.000 0.000 0.197 228 Q C 1.345 177.345 176.000 -0.000 0.000 0.953 228 Q CA 2.473 58.275 55.803 -0.001 0.000 0.851 228 Q CB -0.732 28.005 28.738 -0.000 0.000 0.938 228 Q HN 1.511 nan 8.270 nan 0.000 0.488 229 L N 0.000 121.223 121.223 -0.000 0.000 2.949 229 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 229 L CA 0.000 54.840 54.840 0.001 0.000 0.813 229 L CB 0.000 42.060 42.059 0.001 0.000 0.961 229 L HN 0.000 nan 8.230 nan 0.000 0.502