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_C 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 RNWQLV 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 0.000 177.301 177.300 0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 F N -0.554 119.398 119.950 0.003 0.000 2.619 6 F HA 0.570 5.097 4.527 -0.000 0.000 0.281 6 F C 2.562 178.368 175.800 0.009 0.000 1.065 6 F CA 1.179 59.183 58.000 0.006 0.000 1.304 6 F CB -0.322 38.682 39.000 0.007 0.000 1.059 6 F HN 0.447 nan 8.300 nan 0.000 0.648 7 L N 0.691 121.918 121.223 0.007 0.000 2.240 7 L HA 0.442 4.782 4.340 -0.000 0.000 0.211 7 L C 2.066 178.942 176.870 0.010 0.000 1.106 7 L CA 2.012 56.857 54.840 0.009 0.000 0.793 7 L CB -2.376 39.683 42.059 -0.000 0.000 0.927 7 L HN 0.820 nan 8.230 nan 0.000 0.446 8 R N -0.797 119.706 120.500 0.005 0.000 2.466 8 R HA 0.672 5.012 4.340 -0.000 0.000 0.279 8 R C 1.297 177.601 176.300 0.006 0.000 0.976 8 R CA 1.328 57.431 56.100 0.005 0.000 1.081 8 R CB -1.227 29.073 30.300 0.000 0.000 1.215 8 R HN 1.408 nan 8.270 nan 0.000 0.546 9 I N -3.700 116.875 120.570 0.008 0.000 4.607 9 I HA 0.422 4.592 4.170 -0.000 0.000 0.324 9 I C 2.256 178.379 176.117 0.011 0.000 1.279 9 I CA 0.930 62.234 61.300 0.007 0.000 1.286 9 I CB -0.876 37.127 38.000 0.005 0.000 1.265 9 I HN 0.519 nan 8.210 nan 0.000 0.446 10 Y N -0.242 120.067 120.300 0.016 0.000 2.230 10 Y HA 0.415 4.965 4.550 -0.000 0.000 0.294 10 Y C 2.854 178.769 175.900 0.026 0.000 1.120 10 Y CA 1.737 59.849 58.100 0.020 0.000 1.129 10 Y CB -1.139 37.335 38.460 0.024 0.000 1.040 10 Y HN 0.639 nan 8.280 nan 0.000 0.519 11 A N 0.429 123.269 122.820 0.033 0.000 1.872 11 A HA 0.098 4.418 4.320 -0.000 0.000 0.214 11 A C -0.918 176.687 177.584 0.035 0.000 1.187 11 A CA 1.011 53.074 52.037 0.043 0.000 0.614 11 A CB -1.657 17.378 19.000 0.060 0.000 0.826 11 A HN 0.474 nan 8.150 nan 0.000 0.442 12 P HA 0.264 nan 4.420 nan 0.000 0.252 12 P C -0.141 177.165 177.300 0.010 0.000 1.694 12 P CA 0.673 63.784 63.100 0.019 0.000 1.163 12 P CB 0.203 31.910 31.700 0.013 0.000 1.934 13 L N 0.885 122.116 121.223 0.013 0.000 2.511 13 L HA 0.187 4.526 4.340 -0.000 0.000 0.173 13 L C 1.784 178.658 176.870 0.007 0.000 1.160 13 L CA 0.176 55.018 54.840 0.003 0.000 0.964 13 L CB -0.331 41.731 42.059 0.005 0.000 1.892 13 L HN 0.037 nan 8.230 nan 0.000 0.497 14 N N 0.871 119.592 118.700 0.034 0.000 2.333 14 N HA -0.003 4.737 4.740 -0.000 0.000 0.178 14 N C 1.492 177.074 175.510 0.118 0.000 1.018 14 N CA 1.426 54.525 53.050 0.082 0.000 0.882 14 N CB 0.282 38.810 38.487 0.068 0.000 0.984 14 N HN 0.324 nan 8.380 nan 0.000 0.434 15 A N -0.200 122.662 122.820 0.070 0.000 2.016 15 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 15 A C 2.314 179.934 177.584 0.060 0.000 1.162 15 A CA 0.732 52.811 52.037 0.070 0.000 0.662 15 A CB -0.624 18.408 19.000 0.054 0.000 0.812 15 A HN 0.137 nan 8.150 nan 0.000 0.450 16 V N 0.214 120.145 119.914 0.028 0.000 2.392 16 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 16 V C 2.483 178.561 176.094 -0.028 0.000 1.059 16 V CA 2.022 64.322 62.300 0.001 0.000 1.051 16 V CB -0.572 31.242 31.823 -0.015 0.000 0.658 16 V HN 0.619 nan 8.190 nan 0.000 0.455 17 L N -0.223 120.955 121.223 -0.075 0.000 2.201 17 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 17 L C 2.579 179.360 176.870 -0.148 0.000 1.105 17 L CA 1.251 55.958 54.840 -0.221 0.000 0.775 17 L CB -0.684 41.032 42.059 -0.573 0.000 0.913 17 L HN 0.355 nan 8.230 nan 0.000 0.440 18 A N 0.012 122.858 122.820 0.044 0.000 1.969 18 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 18 A C 2.555 180.213 177.584 0.122 0.000 1.169 18 A CA 1.437 53.556 52.037 0.136 0.000 0.635 18 A CB -0.490 18.622 19.000 0.186 0.000 0.810 18 A HN 0.378 nan 8.150 nan 0.000 0.445 19 A N 0.614 123.474 122.820 0.067 0.000 1.858 19 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 19 A C 0.218 177.838 177.584 0.061 0.000 1.190 19 A CA 1.844 53.917 52.037 0.061 0.000 0.617 19 A CB -1.638 17.384 19.000 0.036 0.000 0.827 19 A HN 0.463 nan 8.150 nan 0.000 0.443 20 P HA 0.023 nan 4.420 nan 0.000 0.225 20 P C 1.599 178.952 177.300 0.088 0.000 1.156 20 P CA 1.367 64.490 63.100 0.040 0.000 0.787 20 P CB -0.291 31.410 31.700 0.003 0.000 0.802 21 G N 0.219 109.085 108.800 0.110 0.000 2.404 21 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.215 21 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.215 21 G C 1.415 176.556 174.900 0.402 0.000 1.174 21 G CA 0.480 45.758 45.100 0.298 0.000 0.780 21 G HN 0.223 nan 8.290 nan 0.000 0.537 22 L N -0.102 121.306 121.223 0.309 0.000 2.217 22 L HA 0.173 4.513 4.340 -0.000 0.000 0.211 22 L C 2.705 179.645 176.870 0.118 0.000 1.107 22 L CA 0.144 55.112 54.840 0.213 0.000 0.783 22 L CB -0.164 42.003 42.059 0.179 0.000 0.919 22 L HN 0.151 nan 8.230 nan 0.000 0.442 23 L N -0.624 120.661 121.223 0.104 0.000 2.217 23 L HA -0.096 4.243 4.340 -0.000 0.000 0.211 23 L C 2.749 179.654 176.870 0.059 0.000 1.107 23 L CA 0.805 55.684 54.840 0.065 0.000 0.783 23 L CB -0.514 41.577 42.059 0.054 0.000 0.919 23 L HN 0.223 nan 8.230 nan 0.000 0.442 24 A N -0.466 122.407 122.820 0.088 0.000 1.968 24 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 24 A C 2.275 179.876 177.584 0.030 0.000 1.169 24 A CA 1.251 53.334 52.037 0.077 0.000 0.638 24 A CB -0.528 18.550 19.000 0.129 0.000 0.812 24 A HN 0.186 nan 8.150 nan 0.000 0.446 25 V N -0.122 119.806 119.914 0.023 0.000 2.307 25 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 25 V C 3.017 179.076 176.094 -0.059 0.000 1.045 25 V CA 1.874 64.137 62.300 -0.062 0.000 1.024 25 V CB -1.253 30.528 31.823 -0.070 0.000 0.651 25 V HN 0.571 nan 8.190 nan 0.000 0.449 26 A N -0.125 122.683 122.820 -0.021 0.000 2.019 26 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 26 A C 2.331 179.904 177.584 -0.017 0.000 1.164 26 A CA 1.864 53.890 52.037 -0.019 0.000 0.644 26 A CB -0.563 18.437 19.000 -0.000 0.000 0.805 26 A HN 0.569 nan 8.150 nan 0.000 0.449 27 A N -0.524 122.291 122.820 -0.009 0.000 1.970 27 A HA 0.166 4.486 4.320 -0.000 0.000 0.216 27 A C 1.866 179.441 177.584 -0.015 0.000 1.170 27 A CA 0.995 53.030 52.037 -0.003 0.000 0.645 27 A CB -0.386 18.622 19.000 0.012 0.000 0.816 27 A HN 0.435 nan 8.150 nan 0.000 0.447 28 L N 0.482 121.682 121.223 -0.037 0.000 2.610 28 L HA -0.026 4.314 4.340 -0.000 0.000 0.232 28 L C 2.082 178.917 176.870 -0.059 0.000 1.149 28 L CA 1.160 55.969 54.840 -0.052 0.000 0.872 28 L CB -0.170 41.830 42.059 -0.099 0.000 0.992 28 L HN 0.589 nan 8.230 nan 0.000 0.447 29 T N -3.696 110.827 114.554 -0.052 0.000 3.044 29 T HA 0.244 4.594 4.350 -0.000 0.000 0.250 29 T C 0.761 175.444 174.700 -0.028 0.000 1.081 29 T CA -0.221 61.850 62.100 -0.047 0.000 1.040 29 T CB -0.127 68.710 68.868 -0.052 0.000 0.962 29 T HN 0.026 nan 8.240 nan 0.000 0.506 30 I N 3.464 124.022 120.570 -0.020 0.000 2.533 30 I HA 0.260 4.430 4.170 -0.000 0.000 0.284 30 I C -2.234 173.878 176.117 -0.008 0.000 1.109 30 I CA -2.277 59.016 61.300 -0.011 0.000 1.412 30 I CB 0.266 38.263 38.000 -0.005 0.000 1.396 30 I HN -0.009 nan 8.210 nan 0.000 0.543 31 P HA 0.082 nan 4.420 nan 0.000 0.272 31 P C -0.795 176.505 177.300 -0.000 0.000 1.230 31 P CA 0.011 63.109 63.100 -0.004 0.000 0.788 31 P CB 0.333 32.031 31.700 -0.004 0.000 0.949 32 D N -0.341 120.060 120.400 0.001 0.000 2.760 32 D HA -0.123 4.517 4.640 -0.000 0.000 0.244 32 D C -0.589 175.715 176.300 0.006 0.000 1.123 32 D CA 0.973 54.976 54.000 0.004 0.000 0.719 32 D CB -1.009 39.793 40.800 0.004 0.000 1.045 32 D HN 0.247 nan 8.370 nan 0.000 0.426 33 M N 0.720 120.325 119.600 0.008 0.000 2.088 33 M HA 0.184 4.664 4.480 -0.000 0.000 0.346 33 M C 0.690 176.999 176.300 0.015 0.000 1.111 33 M CA -0.551 54.756 55.300 0.011 0.000 1.017 33 M CB 1.319 33.925 32.600 0.011 0.000 1.568 33 M HN 0.134 nan 8.290 nan 0.000 0.445 34 S N 1.792 117.501 115.700 0.015 0.000 2.558 34 S HA 0.192 4.662 4.470 -0.000 0.000 0.288 34 S C 1.433 176.045 174.600 0.021 0.000 1.318 34 S CA 0.003 58.213 58.200 0.016 0.000 1.056 34 S CB 0.667 63.876 63.200 0.015 0.000 0.853 34 S HN 0.905 nan 8.310 nan 0.000 0.505 35 G N 2.427 111.239 108.800 0.021 0.000 2.503 35 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.221 35 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.221 35 G C 1.560 176.478 174.900 0.030 0.000 1.131 35 G CA 0.858 45.973 45.100 0.026 0.000 0.756 35 G HN 0.814 nan 8.290 nan 0.000 0.572 36 R N 0.205 120.721 120.500 0.026 0.000 2.073 36 R HA -0.028 4.311 4.340 -0.000 0.000 0.234 36 R C 3.032 179.351 176.300 0.032 0.000 1.134 36 R CA 1.609 57.725 56.100 0.028 0.000 0.952 36 R CB -0.429 29.884 30.300 0.022 0.000 0.850 36 R HN 0.328 nan 8.270 nan 0.000 0.433 37 S N 0.327 116.045 115.700 0.030 0.000 2.387 37 S HA -0.087 4.383 4.470 -0.000 0.000 0.226 37 S C 1.806 176.430 174.600 0.040 0.000 1.026 37 S CA 0.941 59.160 58.200 0.032 0.000 0.972 37 S CB -0.136 63.079 63.200 0.025 0.000 0.814 37 S HN 0.160 nan 8.310 nan 0.000 0.477 38 R N 1.483 122.007 120.500 0.040 0.000 2.083 38 R HA 0.055 4.395 4.340 -0.000 0.000 0.237 38 R C 1.994 178.337 176.300 0.072 0.000 1.137 38 R CA 1.377 57.507 56.100 0.050 0.000 0.951 38 R CB -0.717 29.610 30.300 0.044 0.000 0.851 38 R HN 0.376 nan 8.270 nan 0.000 0.434 39 L N -0.691 120.573 121.223 0.069 0.000 2.109 39 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 39 L C 2.407 179.330 176.870 0.089 0.000 1.086 39 L CA 1.114 56.004 54.840 0.083 0.000 0.760 39 L CB -0.472 41.626 42.059 0.065 0.000 0.910 39 L HN 0.302 nan 8.230 nan 0.000 0.437 40 A N -0.271 122.591 122.820 0.070 0.000 1.930 40 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 40 A C 2.169 179.801 177.584 0.080 0.000 1.175 40 A CA 1.173 53.251 52.037 0.067 0.000 0.627 40 A CB -0.446 18.584 19.000 0.049 0.000 0.815 40 A HN 0.245 nan 8.150 nan 0.000 0.443 41 L N -0.741 120.530 121.223 0.080 0.000 2.093 41 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 41 L C 2.956 179.904 176.870 0.130 0.000 1.085 41 L CA 1.910 56.802 54.840 0.087 0.000 0.755 41 L CB -1.579 40.516 42.059 0.061 0.000 0.904 41 L HN 0.458 nan 8.230 nan 0.000 0.435 42 A N -0.287 122.630 122.820 0.161 0.000 1.930 42 A HA -0.096 4.223 4.320 -0.000 0.000 0.217 42 A C 2.501 180.238 177.584 0.255 0.000 1.175 42 A CA 1.561 53.757 52.037 0.264 0.000 0.627 42 A CB -0.492 18.694 19.000 0.309 0.000 0.815 42 A HN 0.382 nan 8.150 nan 0.000 0.443 43 A N -0.477 122.448 122.820 0.176 0.000 1.933 43 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 43 A C 2.108 179.775 177.584 0.138 0.000 1.175 43 A CA 1.651 53.773 52.037 0.141 0.000 0.628 43 A CB -0.568 18.491 19.000 0.098 0.000 0.814 43 A HN 0.683 nan 8.150 nan 0.000 0.444 44 L N -0.266 121.035 121.223 0.130 0.000 2.046 44 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 44 L C 2.249 179.217 176.870 0.164 0.000 1.077 44 L CA 1.637 56.545 54.840 0.114 0.000 0.747 44 L CB -0.467 41.648 42.059 0.093 0.000 0.896 44 L HN 0.394 nan 8.230 nan 0.000 0.432 45 L N -0.600 120.772 121.223 0.248 0.000 2.046 45 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 45 L C 2.688 179.822 176.870 0.440 0.000 1.077 45 L CA 1.318 56.400 54.840 0.403 0.000 0.747 45 L CB -0.923 41.397 42.059 0.435 0.000 0.896 45 L HN 0.394 nan 8.230 nan 0.000 0.432 46 A N -0.539 122.482 122.820 0.335 0.000 1.902 46 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 46 A C 2.330 180.092 177.584 0.297 0.000 1.181 46 A CA 1.766 53.977 52.037 0.290 0.000 0.623 46 A CB -0.806 18.281 19.000 0.145 0.000 0.818 46 A HN 0.201 nan 8.150 nan 0.000 0.443 47 V N 0.113 120.132 119.914 0.176 0.000 2.343 47 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 47 V C 2.397 178.498 176.094 0.011 0.000 1.051 47 V CA 2.121 64.473 62.300 0.086 0.000 1.036 47 V CB -0.644 31.202 31.823 0.037 0.000 0.654 47 V HN 0.583 nan 8.190 nan 0.000 0.451 48 I N -1.432 119.121 120.570 -0.028 0.000 2.394 48 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 48 I C 2.255 178.206 176.117 -0.277 0.000 1.136 48 I CA 1.689 62.805 61.300 -0.307 0.000 1.425 48 I CB -0.335 37.412 38.000 -0.423 0.000 1.079 48 I HN 0.480 nan 8.210 nan 0.000 0.425 49 W N 1.860 123.153 121.300 -0.012 0.000 2.388 49 W HA -0.094 4.566 4.660 -0.000 0.000 0.294 49 W C 2.342 178.925 176.519 0.107 0.000 1.212 49 W CA 1.612 59.099 57.345 0.236 0.000 1.271 49 W CB -0.431 29.262 29.460 0.389 0.000 1.126 49 W HN 0.045 nan 8.180 nan 0.000 0.535 50 G N 0.129 109.041 108.800 0.186 0.000 2.402 50 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 50 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 50 G C 1.601 176.406 174.900 -0.159 0.000 1.162 50 G CA 1.219 46.307 45.100 -0.019 0.000 0.777 50 G HN 0.427 nan 8.290 nan 0.000 0.539 51 A N -0.018 122.689 122.820 -0.188 0.000 1.933 51 A HA 0.013 4.332 4.320 -0.000 0.000 0.218 51 A C 2.164 179.595 177.584 -0.255 0.000 1.175 51 A CA 1.226 53.108 52.037 -0.259 0.000 0.628 51 A CB -0.607 18.170 19.000 -0.371 0.000 0.814 51 A HN 0.517 nan 8.150 nan 0.000 0.444 52 Y N -1.604 118.543 120.300 -0.255 0.000 2.457 52 Y HA -0.032 4.518 4.550 -0.000 0.000 0.292 52 Y C 2.148 177.881 175.900 -0.278 0.000 1.125 52 Y CA 0.357 58.300 58.100 -0.262 0.000 1.254 52 Y CB 0.076 38.367 38.460 -0.282 0.000 1.012 52 Y HN 0.361 nan 8.280 nan 0.000 0.555 53 L N -0.432 120.646 121.223 -0.242 0.000 2.109 53 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 53 L C 1.804 178.577 176.870 -0.160 0.000 1.086 53 L CA 1.382 56.039 54.840 -0.305 0.000 0.760 53 L CB -0.456 41.299 42.059 -0.507 0.000 0.910 53 L HN 0.134 nan 8.230 nan 0.000 0.437 54 L N -0.697 120.451 121.223 -0.125 0.000 2.156 54 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 54 L C 2.482 179.321 176.870 -0.051 0.000 1.095 54 L CA 1.308 56.101 54.840 -0.078 0.000 0.770 54 L CB -1.528 40.488 42.059 -0.071 0.000 0.914 54 L HN 0.432 nan 8.230 nan 0.000 0.439 55 Q N 0.274 120.054 119.800 -0.033 0.000 2.167 55 Q HA -0.179 4.160 4.340 -0.000 0.000 0.202 55 Q C 2.143 178.133 176.000 -0.017 0.000 0.970 55 Q CA 1.297 57.099 55.803 -0.001 0.000 0.855 55 Q CB -0.348 28.434 28.738 0.073 0.000 0.911 55 Q HN 0.384 nan 8.270 nan 0.000 0.438 56 L N -0.019 121.182 121.223 -0.037 0.000 2.046 56 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 56 L C 2.060 178.908 176.870 -0.037 0.000 1.077 56 L CA 2.195 57.008 54.840 -0.044 0.000 0.747 56 L CB -0.875 41.144 42.059 -0.066 0.000 0.896 56 L HN 0.213 nan 8.230 nan 0.000 0.432 57 A N -0.496 122.299 122.820 -0.042 0.000 1.969 57 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 57 A C 2.437 180.006 177.584 -0.024 0.000 1.169 57 A CA 1.401 53.419 52.037 -0.033 0.000 0.635 57 A CB -1.063 17.915 19.000 -0.037 0.000 0.810 57 A HN 0.582 nan 8.150 nan 0.000 0.445 58 A N -0.094 122.712 122.820 -0.023 0.000 1.933 58 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 58 A C 2.348 179.924 177.584 -0.013 0.000 1.175 58 A CA 2.395 54.422 52.037 -0.017 0.000 0.628 58 A CB -1.177 17.814 19.000 -0.015 0.000 0.814 58 A HN 0.730 nan 8.150 nan 0.000 0.444 59 T N -2.812 111.733 114.554 -0.014 0.000 3.067 59 T HA 0.219 4.569 4.350 -0.000 0.000 0.257 59 T C 1.649 176.343 174.700 -0.011 0.000 1.105 59 T CA 0.928 63.021 62.100 -0.012 0.000 1.104 59 T CB -0.158 68.702 68.868 -0.013 0.000 0.925 59 T HN 0.266 nan 8.240 nan 0.000 0.498 60 L N -0.303 120.913 121.223 -0.013 0.000 2.221 60 L HA 0.354 4.694 4.340 -0.000 0.000 0.202 60 L C 2.445 179.310 176.870 -0.009 0.000 1.074 60 L CA 0.491 55.324 54.840 -0.011 0.000 0.795 60 L CB -0.212 41.839 42.059 -0.012 0.000 0.960 60 L HN 0.181 nan 8.230 nan 0.000 0.458 61 L N -0.251 120.965 121.223 -0.011 0.000 2.240 61 L HA -0.078 4.261 4.340 -0.000 0.000 0.211 61 L C 1.051 177.916 176.870 -0.007 0.000 1.106 61 L CA 0.446 55.280 54.840 -0.009 0.000 0.793 61 L CB -0.163 41.890 42.059 -0.011 0.000 0.927 61 L HN 0.028 nan 8.230 nan 0.000 0.446 62 K N 0.694 121.089 120.400 -0.008 0.000 2.338 62 K HA 0.070 4.390 4.320 -0.000 0.000 0.290 62 K C 0.853 177.450 176.600 -0.005 0.000 1.069 62 K CA 0.111 56.395 56.287 -0.006 0.000 0.941 62 K CB 0.522 33.019 32.500 -0.006 0.000 1.023 62 K HN -0.063 nan 8.250 nan 0.000 0.477 63 R N 3.182 123.680 120.500 -0.004 0.000 2.225 63 R HA 0.165 4.505 4.340 -0.000 0.000 0.194 63 R C -0.028 176.270 176.300 -0.002 0.000 0.957 63 R CA 0.469 56.567 56.100 -0.003 0.000 1.042 63 R CB 0.362 30.660 30.300 -0.003 0.000 1.004 63 R HN 0.479 nan 8.270 nan 0.000 0.509 64 R N -0.440 120.059 120.500 -0.002 0.000 2.534 64 R HA 0.569 4.909 4.340 -0.000 0.000 0.301 64 R C -0.097 176.202 176.300 -0.001 0.000 0.961 64 R CA -0.012 56.087 56.100 -0.002 0.000 0.871 64 R CB 2.021 32.321 30.300 -0.001 0.000 1.170 64 R HN 0.011 nan 8.270 nan 0.000 0.446 65 A N 1.177 123.997 122.820 -0.000 0.000 1.827 65 A HA 0.434 4.754 4.320 -0.000 0.000 0.196 65 A C 0.553 178.137 177.584 0.001 0.000 1.833 65 A CA 0.650 52.687 52.037 0.000 0.000 1.363 65 A CB 0.614 19.614 19.000 0.001 0.000 1.439 65 A HN 0.763 nan 8.150 nan 0.000 0.391 66 G N -1.138 107.662 108.800 0.001 0.000 3.433 66 G HA2 0.458 4.417 3.960 -0.000 0.000 0.173 66 G HA3 0.458 4.417 3.960 -0.000 0.000 0.173 66 G C 0.331 175.231 174.900 0.001 0.000 1.196 66 G CA 0.744 45.845 45.100 0.001 0.000 1.062 66 G HN 0.414 nan 8.290 nan 0.000 0.699 67 V N -0.847 119.067 119.914 0.001 0.000 3.097 67 V HA 0.386 4.506 4.120 -0.000 0.000 0.223 67 V C 0.010 176.104 176.094 -0.000 0.000 1.199 67 V CA 0.340 62.640 62.300 0.000 0.000 1.260 67 V CB 0.876 32.699 31.823 -0.000 0.000 1.155 67 V HN 0.288 nan 8.190 nan 0.000 0.509 68 V N 2.160 122.074 119.914 0.000 0.000 2.482 68 V HA 0.589 4.709 4.120 -0.000 0.000 0.295 68 V C -0.554 175.540 176.094 0.001 0.000 1.026 68 V CA -0.477 61.823 62.300 -0.000 0.000 0.856 68 V CB 1.747 33.569 31.823 -0.001 0.000 1.001 68 V HN 0.395 nan 8.190 nan 0.000 0.424 69 R N 2.238 122.738 120.500 0.001 0.000 2.651 69 R HA 0.419 4.759 4.340 -0.000 0.000 0.278 69 R C -1.620 174.680 176.300 0.001 0.000 1.010 69 R CA -0.694 55.407 56.100 0.002 0.000 0.896 69 R CB 2.447 32.749 30.300 0.003 0.000 1.211 69 R HN 0.804 nan 8.270 nan 0.000 0.456 70 D N 1.692 122.093 120.400 0.001 0.000 2.317 70 D HA 0.158 4.798 4.640 -0.000 0.000 0.252 70 D C 0.109 176.409 176.300 0.001 0.000 1.174 70 D CA 0.158 54.158 54.000 0.000 0.000 0.866 70 D CB 0.781 41.581 40.800 0.000 0.000 1.127 70 D HN 0.401 nan 8.370 nan 0.000 0.467 71 R N 2.319 122.819 120.500 -0.001 0.000 2.600 71 R HA 0.127 4.467 4.340 -0.000 0.000 0.392 71 R C 1.034 177.331 176.300 -0.005 0.000 1.032 71 R CA -0.049 56.050 56.100 -0.002 0.000 1.139 71 R CB 0.610 30.909 30.300 -0.003 0.000 1.400 71 R HN 0.416 nan 8.270 nan 0.000 0.566 72 T N 1.567 116.119 114.554 -0.004 0.000 2.737 72 T HA -0.066 4.284 4.350 -0.000 0.000 0.265 72 T C -0.885 173.811 174.700 -0.007 0.000 1.038 72 T CA 1.032 63.130 62.100 -0.005 0.000 1.144 72 T CB -0.626 68.240 68.868 -0.004 0.000 0.866 72 T HN 0.240 nan 8.240 nan 0.000 0.434 73 P HA 0.040 nan 4.420 nan 0.000 0.220 73 P C 1.222 178.510 177.300 -0.019 0.000 1.152 73 P CA 1.061 64.153 63.100 -0.013 0.000 0.812 73 P CB 0.056 31.750 31.700 -0.010 0.000 0.792 74 K N -0.202 120.189 120.400 -0.015 0.000 2.031 74 K HA 0.008 4.328 4.320 -0.000 0.000 0.205 74 K C 2.314 178.899 176.600 -0.024 0.000 1.049 74 K CA 1.099 57.374 56.287 -0.019 0.000 0.939 74 K CB -0.429 32.065 32.500 -0.011 0.000 0.717 74 K HN 0.131 nan 8.250 nan 0.000 0.438 75 I N 1.113 121.672 120.570 -0.018 0.000 2.315 75 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 75 I C 2.471 178.576 176.117 -0.018 0.000 1.117 75 I CA 0.793 62.082 61.300 -0.018 0.000 1.404 75 I CB -0.338 37.655 38.000 -0.012 0.000 1.071 75 I HN 0.129 nan 8.210 nan 0.000 0.419 76 A N 1.176 123.987 122.820 -0.015 0.000 1.940 76 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 76 A C 2.281 179.856 177.584 -0.015 0.000 1.176 76 A CA 1.665 53.696 52.037 -0.011 0.000 0.631 76 A CB -0.818 18.176 19.000 -0.009 0.000 0.814 76 A HN 0.414 nan 8.150 nan 0.000 0.446 77 I N -0.313 120.239 120.570 -0.030 0.000 2.286 77 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 77 I C 1.778 177.858 176.117 -0.061 0.000 1.104 77 I CA 1.288 62.562 61.300 -0.044 0.000 1.397 77 I CB -0.468 37.494 38.000 -0.065 0.000 1.072 77 I HN 0.237 nan 8.210 nan 0.000 0.417 78 D N 0.678 121.037 120.400 -0.068 0.000 2.144 78 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 78 D C 2.379 178.653 176.300 -0.043 0.000 0.984 78 D CA 1.187 55.139 54.000 -0.081 0.000 0.834 78 D CB -0.221 40.545 40.800 -0.057 0.000 0.955 78 D HN 0.172 nan 8.370 nan 0.000 0.465 79 V N 1.117 121.022 119.914 -0.016 0.000 2.270 79 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 79 V C 2.689 178.808 176.094 0.041 0.000 1.043 79 V CA 1.062 63.368 62.300 0.009 0.000 1.014 79 V CB -0.480 31.350 31.823 0.012 0.000 0.645 79 V HN 0.151 nan 8.190 nan 0.000 0.447 80 L N 0.257 121.504 121.223 0.039 0.000 2.131 80 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 80 L C 2.601 179.540 176.870 0.115 0.000 1.092 80 L CA 1.386 56.265 54.840 0.066 0.000 0.759 80 L CB -0.681 41.402 42.059 0.041 0.000 0.903 80 L HN 0.367 nan 8.230 nan 0.000 0.435 81 A N -0.423 122.470 122.820 0.122 0.000 2.067 81 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 81 A C 2.069 179.930 177.584 0.463 0.000 1.158 81 A CA 1.779 53.997 52.037 0.302 0.000 0.661 81 A CB -0.416 18.592 19.000 0.013 0.000 0.801 81 A HN 0.354 nan 8.150 nan 0.000 0.452 82 V N -4.197 115.863 119.914 0.243 0.000 3.455 82 V HA 0.246 4.366 4.120 -0.000 0.000 0.250 82 V C 2.006 178.364 176.094 0.441 0.000 1.230 82 V CA 0.651 63.090 62.300 0.231 0.000 1.105 82 V CB -0.426 31.293 31.823 -0.173 0.000 0.850 82 V HN 0.296 nan 8.190 nan 0.000 0.461 83 L N 0.298 121.678 121.223 0.261 0.000 2.049 83 L HA 0.026 4.366 4.340 -0.000 0.000 0.203 83 L C 2.520 179.517 176.870 0.211 0.000 1.074 83 L CA 1.672 56.642 54.840 0.216 0.000 0.749 83 L CB -0.004 42.131 42.059 0.126 0.000 0.907 83 L HN 0.169 nan 8.230 nan 0.000 0.439 84 V N 0.652 120.676 119.914 0.183 0.000 2.233 84 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 84 V C -0.284 175.903 176.094 0.155 0.000 1.050 84 V CA 2.246 64.633 62.300 0.144 0.000 1.010 84 V CB -1.976 29.924 31.823 0.129 0.000 0.637 84 V HN 0.392 nan 8.190 nan 0.000 0.444 85 P HA -0.108 nan 4.420 nan 0.000 0.220 85 P C 1.822 179.230 177.300 0.179 0.000 1.148 85 P CA 1.018 64.256 63.100 0.230 0.000 0.803 85 P CB -0.014 31.868 31.700 0.305 0.000 0.782 86 L N -0.406 120.917 121.223 0.167 0.000 2.072 86 L HA 0.062 4.402 4.340 -0.000 0.000 0.205 86 L C 2.225 179.113 176.870 0.030 0.000 1.079 86 L CA 1.701 56.531 54.840 -0.015 0.000 0.752 86 L CB -1.414 40.746 42.059 0.169 0.000 0.906 86 L HN -0.134 nan 8.230 nan 0.000 0.436 87 A N -0.484 122.374 122.820 0.062 0.000 1.930 87 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 87 A C 2.407 179.955 177.584 -0.059 0.000 1.175 87 A CA 1.516 53.556 52.037 0.005 0.000 0.627 87 A CB -1.012 17.993 19.000 0.008 0.000 0.815 87 A HN 0.535 nan 8.150 nan 0.000 0.443 88 A N -1.520 121.254 122.820 -0.077 0.000 1.969 88 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 88 A C 1.971 179.524 177.584 -0.052 0.000 1.169 88 A CA 1.340 53.278 52.037 -0.165 0.000 0.635 88 A CB -0.641 18.233 19.000 -0.211 0.000 0.810 88 A HN 0.535 nan 8.150 nan 0.000 0.445 89 F N 0.333 120.165 119.950 -0.197 0.000 2.134 89 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 89 F C 1.858 177.421 175.800 -0.395 0.000 1.097 89 F CA 1.801 59.502 58.000 -0.498 0.000 1.264 89 F CB -0.041 38.605 39.000 -0.589 0.000 1.001 89 F HN 0.138 nan 8.300 nan 0.000 0.479 90 L N -1.214 120.004 121.223 -0.008 0.000 2.253 90 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 90 L C 2.129 178.950 176.870 -0.081 0.000 1.078 90 L CA 0.548 55.368 54.840 -0.033 0.000 0.805 90 L CB -0.496 41.555 42.059 -0.014 0.000 0.963 90 L HN 0.084 nan 8.230 nan 0.000 0.459 91 L N -0.922 120.248 121.223 -0.088 0.000 2.162 91 L HA 0.030 4.370 4.340 -0.000 0.000 0.205 91 L C 0.519 177.329 176.870 -0.100 0.000 1.086 91 L CA 0.331 55.119 54.840 -0.087 0.000 0.778 91 L CB -0.101 41.907 42.059 -0.084 0.000 0.928 91 L HN 0.153 nan 8.230 nan 0.000 0.446 92 D N -0.200 120.125 120.400 -0.126 0.000 2.232 92 D HA 0.257 4.896 4.640 -0.000 0.000 0.242 92 D C 0.824 177.049 176.300 -0.125 0.000 1.093 92 D CA 0.016 53.960 54.000 -0.093 0.000 0.845 92 D CB 1.989 42.752 40.800 -0.062 0.000 1.124 92 D HN 0.059 nan 8.370 nan 0.000 0.467 93 G N 1.977 110.723 108.800 -0.091 0.000 2.545 93 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.212 93 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.212 93 G C 0.542 175.407 174.900 -0.059 0.000 1.144 93 G CA 0.321 45.351 45.100 -0.117 0.000 0.813 93 G HN 0.570 nan 8.290 nan 0.000 0.531 94 S N 0.966 116.672 115.700 0.009 0.000 2.579 94 S HA 0.248 4.718 4.470 -0.000 0.000 0.275 94 S C -1.607 173.086 174.600 0.155 0.000 1.345 94 S CA -0.823 57.409 58.200 0.053 0.000 1.031 94 S CB 1.528 64.755 63.200 0.045 0.000 0.892 94 S HN -0.056 nan 8.310 nan 0.000 0.529 95 P HA -0.029 nan 4.420 nan 0.000 0.229 95 P C 0.350 177.660 177.300 0.017 0.000 1.150 95 P CA 0.793 63.989 63.100 0.160 0.000 0.765 95 P CB -0.064 31.672 31.700 0.060 0.000 0.783 96 D N -1.412 119.015 120.400 0.046 0.000 2.363 96 D HA -0.097 4.542 4.640 -0.000 0.000 0.220 96 D C 1.741 178.054 176.300 0.021 0.000 0.994 96 D CA 0.335 54.331 54.000 -0.006 0.000 0.890 96 D CB -0.424 40.403 40.800 0.045 0.000 0.906 96 D HN 0.425 nan 8.370 nan 0.000 0.530 97 W N 1.945 123.247 121.300 0.002 0.000 2.338 97 W HA -0.190 4.470 4.660 -0.000 0.000 0.304 97 W C 1.477 178.043 176.519 0.079 0.000 1.212 97 W CA 1.286 58.630 57.345 -0.002 0.000 1.264 97 W CB -1.368 27.990 29.460 -0.169 0.000 1.142 97 W HN -0.054 nan 8.180 nan 0.000 0.512 98 S N 1.341 116.310 115.700 -1.219 0.000 2.603 98 S HA -0.021 4.449 4.470 -0.000 0.000 0.229 98 S C 1.778 176.090 174.600 -0.480 0.000 0.972 98 S CA 0.885 58.366 58.200 -1.198 0.000 0.935 98 S CB -0.949 61.306 63.200 -1.575 0.000 0.769 98 S HN 0.343 nan 8.310 nan 0.000 0.536 99 L N -0.820 120.239 121.223 -0.272 0.000 2.465 99 L HA 0.092 4.432 4.340 -0.000 0.000 0.224 99 L C 1.608 178.342 176.870 -0.226 0.000 1.145 99 L CA 0.800 55.512 54.840 -0.214 0.000 0.834 99 L CB -0.597 41.346 42.059 -0.193 0.000 0.944 99 L HN 0.282 nan 8.230 nan 0.000 0.451 100 Y N -1.722 118.463 120.300 -0.192 0.000 2.544 100 Y HA -0.054 4.495 4.550 -0.000 0.000 0.286 100 Y C 2.357 178.090 175.900 -0.279 0.000 1.141 100 Y CA 0.157 58.164 58.100 -0.155 0.000 1.299 100 Y CB -0.451 37.977 38.460 -0.053 0.000 1.030 100 Y HN 0.166 nan 8.280 nan 0.000 0.543 101 C N -0.193 118.930 119.300 -0.296 0.000 2.491 101 C HA 0.029 4.489 4.460 -0.000 0.000 0.277 101 C C 2.685 177.280 174.990 -0.659 0.000 1.455 101 C CA 0.745 59.292 59.018 -0.785 0.000 1.758 101 C CB -1.665 25.557 27.740 -0.864 0.000 1.745 101 C HN 0.586 nan 8.230 nan 0.000 0.558 102 A N 0.253 122.882 122.820 -0.318 0.000 2.216 102 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 102 A C 2.092 179.600 177.584 -0.126 0.000 1.160 102 A CA 1.113 53.050 52.037 -0.167 0.000 0.725 102 A CB -0.420 18.491 19.000 -0.148 0.000 0.784 102 A HN 0.400 nan 8.150 nan 0.000 0.472 103 V N -1.495 118.298 119.914 -0.202 0.000 2.720 103 V HA -0.219 3.901 4.120 -0.000 0.000 0.256 103 V C 1.890 177.995 176.094 0.018 0.000 1.082 103 V CA 1.101 63.339 62.300 -0.104 0.000 1.101 103 V CB -0.901 30.863 31.823 -0.098 0.000 0.693 103 V HN 0.844 nan 8.190 nan 0.000 0.479 104 W N -0.530 120.778 121.300 0.013 0.000 2.848 104 W HA 0.072 4.732 4.660 -0.000 0.000 0.241 104 W C 1.914 178.422 176.519 -0.017 0.000 1.289 104 W CA 0.048 57.384 57.345 -0.014 0.000 1.396 104 W CB -1.129 28.389 29.460 0.097 0.000 1.138 104 W HN 0.330 nan 8.180 nan 0.000 0.677 105 L N -0.300 121.016 121.223 0.155 0.000 2.275 105 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 105 L C 2.157 179.039 176.870 0.020 0.000 1.119 105 L CA 0.840 55.725 54.840 0.077 0.000 0.790 105 L CB -0.544 41.535 42.059 0.034 0.000 0.919 105 L HN -0.085 nan 8.230 nan 0.000 0.443 106 L N -1.105 120.123 121.223 0.009 0.000 2.313 106 L HA -0.101 4.239 4.340 -0.000 0.000 0.214 106 L C 2.531 179.359 176.870 -0.070 0.000 1.119 106 L CA 0.404 55.214 54.840 -0.050 0.000 0.809 106 L CB -0.400 41.636 42.059 -0.040 0.000 0.933 106 L HN 0.133 nan 8.230 nan 0.000 0.449 107 K N 0.653 121.034 120.400 -0.032 0.000 2.009 107 K HA -0.128 4.191 4.320 -0.000 0.000 0.210 107 K C -0.379 176.196 176.600 -0.042 0.000 1.049 107 K CA 1.578 57.826 56.287 -0.065 0.000 0.929 107 K CB -1.402 31.044 32.500 -0.091 0.000 0.714 107 K HN 0.284 nan 8.250 nan 0.000 0.440 108 P HA -0.050 nan 4.420 nan 0.000 0.229 108 P C 1.616 178.869 177.300 -0.078 0.000 1.160 108 P CA 0.803 63.902 63.100 -0.002 0.000 0.777 108 P CB 0.019 31.743 31.700 0.040 0.000 0.814 109 L N -0.074 121.005 121.223 -0.238 0.000 1.925 109 L HA -0.061 4.279 4.340 -0.000 0.000 0.215 109 L C 1.861 178.455 176.870 -0.459 0.000 1.082 109 L CA 1.313 55.756 54.840 -0.661 0.000 0.764 109 L CB -0.759 40.916 42.059 -0.638 0.000 0.887 109 L HN -0.176 nan 8.230 nan 0.000 0.432 110 R N 0.553 120.903 120.500 -0.249 0.000 4.031 110 R HA 0.039 4.379 4.340 -0.000 0.000 0.269 110 R C -0.053 176.230 176.300 -0.028 0.000 1.668 110 R CA 0.246 56.289 56.100 -0.095 0.000 1.432 110 R CB -0.315 29.939 30.300 -0.076 0.000 1.374 110 R HN 0.358 nan 8.270 nan 0.000 0.681 111 D N -0.767 119.632 120.400 -0.003 0.000 2.470 111 D HA -0.016 4.624 4.640 -0.000 0.000 0.238 111 D C 0.481 176.824 176.300 0.072 0.000 1.054 111 D CA 0.362 54.378 54.000 0.028 0.000 0.896 111 D CB 0.653 41.467 40.800 0.023 0.000 1.118 111 D HN 0.191 nan 8.370 nan 0.000 0.497 112 S N -1.314 114.463 115.700 0.128 0.000 2.768 112 S HA 0.604 5.073 4.470 -0.000 0.000 0.300 112 S C 0.823 175.564 174.600 0.235 0.000 1.122 112 S CA -0.197 58.108 58.200 0.174 0.000 0.995 112 S CB 1.174 64.499 63.200 0.207 0.000 1.195 112 S HN 0.167 nan 8.310 nan 0.000 0.547 113 T N -1.803 112.885 114.554 0.223 0.000 4.022 113 T HA 0.369 4.719 4.350 -0.000 0.000 0.347 113 T C 0.963 175.873 174.700 0.349 0.000 1.227 113 T CA 0.575 62.812 62.100 0.228 0.000 0.898 113 T CB -0.914 68.046 68.868 0.153 0.000 2.033 113 T HN 1.589 nan 8.240 nan 0.000 0.525 114 F N -0.200 119.784 119.950 0.057 0.000 2.578 114 F HA -0.361 4.166 4.527 -0.000 0.000 0.656 114 F C 0.994 176.743 175.800 -0.084 0.000 0.490 114 F CA 1.975 59.941 58.000 -0.057 0.000 0.743 114 F CB -1.912 36.959 39.000 -0.216 0.000 1.626 114 F HN 0.399 nan 8.300 nan 0.000 0.260 115 F N 0.986 120.846 119.950 -0.150 0.000 2.186 115 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 115 F C -0.320 175.369 175.800 -0.185 0.000 1.090 115 F CA 1.729 59.577 58.000 -0.253 0.000 1.307 115 F CB -2.076 36.911 39.000 -0.023 0.000 1.019 115 F HN 0.095 nan 8.300 nan 0.000 0.489 116 P HA -0.106 nan 4.420 nan 0.000 0.218 116 P C 1.829 179.096 177.300 -0.055 0.000 1.149 116 P CA 1.135 64.243 63.100 0.013 0.000 0.817 116 P CB -0.009 31.715 31.700 0.039 0.000 0.785 117 V N -0.319 119.544 119.914 -0.085 0.000 2.307 117 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 117 V C 2.378 178.346 176.094 -0.211 0.000 1.045 117 V CA 1.394 63.637 62.300 -0.096 0.000 1.024 117 V CB -1.278 30.548 31.823 0.005 0.000 0.651 117 V HN 0.043 nan 8.190 nan 0.000 0.449 118 L N 1.370 122.362 121.223 -0.385 0.000 2.079 118 L HA -0.057 4.282 4.340 -0.000 0.000 0.210 118 L C 2.294 179.007 176.870 -0.260 0.000 1.081 118 L CA 2.327 56.909 54.840 -0.429 0.000 0.752 118 L CB -1.154 40.466 42.059 -0.733 0.000 0.896 118 L HN 0.280 nan 8.230 nan 0.000 0.433 119 G N 0.082 108.779 108.800 -0.172 0.000 2.480 119 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 119 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 119 G C 1.565 176.396 174.900 -0.115 0.000 1.200 119 G CA 0.923 45.964 45.100 -0.099 0.000 0.782 119 G HN 0.578 nan 8.290 nan 0.000 0.554 120 R N 0.037 120.461 120.500 -0.126 0.000 2.189 120 R HA 0.118 4.458 4.340 -0.000 0.000 0.218 120 R C 2.261 178.457 176.300 -0.173 0.000 1.074 120 R CA 0.979 57.005 56.100 -0.123 0.000 0.991 120 R CB -0.702 29.539 30.300 -0.098 0.000 0.883 120 R HN 0.276 nan 8.270 nan 0.000 0.457 121 V N 1.656 121.408 119.914 -0.270 0.000 2.307 121 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 121 V C 2.115 178.049 176.094 -0.267 0.000 1.045 121 V CA 1.396 63.464 62.300 -0.387 0.000 1.024 121 V CB -0.351 30.972 31.823 -0.833 0.000 0.651 121 V HN 0.148 nan 8.190 nan 0.000 0.449 122 L N 0.070 121.169 121.223 -0.207 0.000 2.291 122 L HA 0.015 4.355 4.340 -0.000 0.000 0.214 122 L C 2.348 179.163 176.870 -0.092 0.000 1.120 122 L CA 1.807 56.577 54.840 -0.117 0.000 0.799 122 L CB -0.926 41.093 42.059 -0.067 0.000 0.925 122 L HN 0.288 nan 8.230 nan 0.000 0.446 123 A N -0.815 121.946 122.820 -0.097 0.000 1.903 123 A HA -0.056 4.264 4.320 -0.000 0.000 0.213 123 A C 1.971 179.510 177.584 -0.075 0.000 1.185 123 A CA 0.902 52.895 52.037 -0.074 0.000 0.628 123 A CB -0.322 18.638 19.000 -0.065 0.000 0.830 123 A HN 0.395 nan 8.150 nan 0.000 0.446 124 N N 0.253 118.899 118.700 -0.091 0.000 2.512 124 N HA -0.038 4.702 4.740 -0.000 0.000 0.183 124 N C 0.438 175.901 175.510 -0.079 0.000 1.073 124 N CA 0.728 53.729 53.050 -0.081 0.000 0.911 124 N CB 0.134 38.568 38.487 -0.089 0.000 0.964 124 N HN 0.442 nan 8.380 nan 0.000 0.447 125 E N -0.564 119.580 120.200 -0.093 0.000 2.660 125 E HA 0.277 4.627 4.350 -0.000 0.000 0.216 125 E C 1.043 177.584 176.600 -0.098 0.000 0.986 125 E CA -0.174 56.170 56.400 -0.092 0.000 1.037 125 E CB 0.514 30.151 29.700 -0.104 0.000 1.041 125 E HN 0.144 nan 8.360 nan 0.000 0.480 126 A N 1.608 124.378 122.820 -0.082 0.000 1.940 126 A HA -0.199 4.120 4.320 -0.000 0.000 0.219 126 A C 2.196 179.733 177.584 -0.078 0.000 1.176 126 A CA 1.260 53.252 52.037 -0.075 0.000 0.631 126 A CB -0.293 18.675 19.000 -0.054 0.000 0.814 126 A HN 0.043 nan 8.150 nan 0.000 0.446 127 R N 0.539 120.998 120.500 -0.069 0.000 2.094 127 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 127 R C 1.689 177.939 176.300 -0.084 0.000 1.137 127 R CA 2.167 58.229 56.100 -0.064 0.000 0.943 127 R CB -0.763 29.506 30.300 -0.052 0.000 0.850 127 R HN 0.697 nan 8.270 nan 0.000 0.433 128 N N 0.472 119.111 118.700 -0.102 0.000 2.216 128 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 128 N C 2.097 177.481 175.510 -0.210 0.000 1.017 128 N CA 1.012 53.983 53.050 -0.132 0.000 0.861 128 N CB -0.116 38.298 38.487 -0.121 0.000 0.986 128 N HN 0.217 nan 8.380 nan 0.000 0.428 129 L N 1.142 122.223 121.223 -0.238 0.000 2.046 129 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 129 L C 2.241 178.926 176.870 -0.307 0.000 1.077 129 L CA 0.955 55.569 54.840 -0.376 0.000 0.747 129 L CB -0.299 41.592 42.059 -0.280 0.000 0.896 129 L HN 0.086 nan 8.230 nan 0.000 0.432 130 I N -0.546 119.928 120.570 -0.161 0.000 2.439 130 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 130 I C 2.550 178.617 176.117 -0.083 0.000 1.139 130 I CA 1.148 62.394 61.300 -0.090 0.000 1.438 130 I CB -0.680 37.290 38.000 -0.050 0.000 1.085 130 I HN 0.245 nan 8.210 nan 0.000 0.427 131 G N 0.469 109.206 108.800 -0.105 0.000 2.408 131 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 131 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 131 G C 1.699 176.548 174.900 -0.085 0.000 1.150 131 G CA 0.675 45.727 45.100 -0.080 0.000 0.776 131 G HN 0.230 nan 8.290 nan 0.000 0.542 132 V N 1.176 120.984 119.914 -0.175 0.000 2.358 132 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 132 V C 3.167 179.240 176.094 -0.035 0.000 1.047 132 V CA 2.312 64.500 62.300 -0.187 0.000 1.035 132 V CB -0.895 30.623 31.823 -0.507 0.000 0.658 132 V HN 0.400 nan 8.190 nan 0.000 0.452 133 T N 0.392 114.918 114.554 -0.046 0.000 2.684 133 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 133 T C 2.009 176.807 174.700 0.162 0.000 1.036 133 T CA 2.239 64.407 62.100 0.114 0.000 1.148 133 T CB -0.621 68.302 68.868 0.091 0.000 0.863 133 T HN 0.758 nan 8.240 nan 0.000 0.436 134 T N 0.974 115.578 114.554 0.084 0.000 2.867 134 T HA 0.070 4.420 4.350 -0.000 0.000 0.268 134 T C 1.978 176.734 174.700 0.093 0.000 1.057 134 T CA 0.719 62.867 62.100 0.080 0.000 1.136 134 T CB -0.611 68.277 68.868 0.033 0.000 0.874 134 T HN 0.296 nan 8.240 nan 0.000 0.466 135 L N -0.739 120.537 121.223 0.089 0.000 2.093 135 L HA 0.142 4.482 4.340 -0.000 0.000 0.208 135 L C 2.345 179.297 176.870 0.137 0.000 1.085 135 L CA 1.272 56.164 54.840 0.087 0.000 0.755 135 L CB -0.469 41.627 42.059 0.060 0.000 0.904 135 L HN 0.232 nan 8.230 nan 0.000 0.435 136 F N 0.423 120.410 119.950 0.062 0.000 2.102 136 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 136 F C 2.188 178.042 175.800 0.090 0.000 1.105 136 F CA 1.803 59.857 58.000 0.090 0.000 1.239 136 F CB -0.677 38.403 39.000 0.133 0.000 0.991 136 F HN 0.108 nan 8.300 nan 0.000 0.474 137 G N -0.423 108.547 108.800 0.284 0.000 2.418 137 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 137 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 137 G C 1.727 176.699 174.900 0.121 0.000 1.158 137 G CA 1.118 46.337 45.100 0.199 0.000 0.771 137 G HN 0.327 nan 8.290 nan 0.000 0.545 138 V N 0.448 120.414 119.914 0.087 0.000 2.307 138 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 138 V C 3.032 179.173 176.094 0.078 0.000 1.045 138 V CA 1.458 63.801 62.300 0.073 0.000 1.024 138 V CB -0.351 31.497 31.823 0.043 0.000 0.651 138 V HN 0.237 nan 8.190 nan 0.000 0.449 139 V N -0.329 119.595 119.914 0.016 0.000 2.407 139 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 139 V C 2.292 178.349 176.094 -0.062 0.000 1.055 139 V CA 1.984 64.267 62.300 -0.027 0.000 1.049 139 V CB -0.487 31.290 31.823 -0.075 0.000 0.662 139 V HN 0.479 nan 8.190 nan 0.000 0.455 140 L N -1.257 119.887 121.223 -0.133 0.000 2.012 140 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 140 L C 2.293 179.187 176.870 0.041 0.000 1.073 140 L CA 2.077 56.838 54.840 -0.133 0.000 0.748 140 L CB -0.293 41.681 42.059 -0.141 0.000 0.891 140 L HN 0.350 nan 8.230 nan 0.000 0.431 141 F N -0.125 119.821 119.950 -0.007 0.000 2.098 141 F HA -0.164 4.363 4.527 -0.000 0.000 0.294 141 F C 2.432 178.262 175.800 0.050 0.000 1.107 141 F CA 1.437 59.457 58.000 0.033 0.000 1.234 141 F CB -0.340 38.678 39.000 0.030 0.000 1.002 141 F HN 0.102 nan 8.300 nan 0.000 0.472 142 A N -0.265 122.726 122.820 0.285 0.000 1.892 142 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 142 A C 2.288 179.937 177.584 0.109 0.000 1.188 142 A CA 2.120 54.273 52.037 0.193 0.000 0.631 142 A CB -1.428 17.659 19.000 0.145 0.000 0.822 142 A HN 0.283 nan 8.150 nan 0.000 0.447 143 V N -0.368 119.602 119.914 0.093 0.000 2.343 143 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 143 V C 3.047 179.264 176.094 0.205 0.000 1.051 143 V CA 1.999 64.378 62.300 0.132 0.000 1.036 143 V CB -1.066 30.813 31.823 0.094 0.000 0.654 143 V HN 0.642 nan 8.190 nan 0.000 0.451 144 A N -0.516 122.383 122.820 0.131 0.000 1.898 144 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 144 A C 2.156 179.766 177.584 0.042 0.000 1.181 144 A CA 1.959 54.074 52.037 0.131 0.000 0.620 144 A CB -0.561 18.421 19.000 -0.030 0.000 0.819 144 A HN 0.466 nan 8.150 nan 0.000 0.442 145 L N -0.233 120.939 121.223 -0.084 0.000 2.012 145 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 145 L C 2.737 179.673 176.870 0.111 0.000 1.073 145 L CA 2.201 57.028 54.840 -0.022 0.000 0.748 145 L CB -0.514 41.551 42.059 0.009 0.000 0.891 145 L HN 0.359 nan 8.230 nan 0.000 0.431 146 A N -0.589 122.286 122.820 0.091 0.000 1.877 146 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 146 A C 2.451 180.050 177.584 0.024 0.000 1.186 146 A CA 1.813 53.888 52.037 0.064 0.000 0.620 146 A CB -1.259 17.775 19.000 0.058 0.000 0.822 146 A HN 0.569 nan 8.150 nan 0.000 0.443 147 A N -1.530 121.316 122.820 0.043 0.000 1.940 147 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 147 A C 2.129 179.708 177.584 -0.008 0.000 1.176 147 A CA 1.735 53.713 52.037 -0.099 0.000 0.631 147 A CB -0.802 18.150 19.000 -0.081 0.000 0.814 147 A HN 0.809 nan 8.150 nan 0.000 0.446 148 Y N 0.345 120.661 120.300 0.027 0.000 2.133 148 Y HA -0.158 4.392 4.550 -0.000 0.000 0.287 148 Y C 2.287 178.178 175.900 -0.015 0.000 1.134 148 Y CA 2.053 60.178 58.100 0.042 0.000 1.133 148 Y CB -0.297 38.178 38.460 0.026 0.000 0.987 148 Y HN 0.049 nan 8.280 nan 0.000 0.502 149 V N 0.881 120.753 119.914 -0.070 0.000 2.392 149 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 149 V C 2.270 178.247 176.094 -0.196 0.000 1.059 149 V CA 2.233 64.436 62.300 -0.161 0.000 1.051 149 V CB -0.627 31.197 31.823 0.001 0.000 0.658 149 V HN 0.491 nan 8.190 nan 0.000 0.455 150 I N -0.719 119.745 120.570 -0.177 0.000 2.333 150 I HA -0.098 4.072 4.170 -0.000 0.000 0.246 150 I C 1.644 177.608 176.117 -0.254 0.000 1.106 150 I CA 1.417 62.597 61.300 -0.199 0.000 1.411 150 I CB -0.018 37.855 38.000 -0.212 0.000 1.082 150 I HN 0.287 nan 8.210 nan 0.000 0.420 151 E N 0.371 120.378 120.200 -0.322 0.000 2.995 151 E HA 0.096 4.445 4.350 -0.000 0.000 0.203 151 E C 1.189 177.659 176.600 -0.216 0.000 0.980 151 E CA -0.176 56.021 56.400 -0.337 0.000 1.172 151 E CB 0.540 29.874 29.700 -0.610 0.000 1.088 151 E HN 0.432 nan 8.360 nan 0.000 0.463 152 R N 0.020 120.369 120.500 -0.252 0.000 2.093 152 R HA -0.009 4.330 4.340 -0.000 0.000 0.224 152 R C 0.911 177.136 176.300 -0.126 0.000 1.101 152 R CA 0.900 56.870 56.100 -0.218 0.000 0.979 152 R CB -0.003 29.988 30.300 -0.515 0.000 0.877 152 R HN -0.042 nan 8.270 nan 0.000 0.441 153 D N 1.575 121.892 120.400 -0.137 0.000 2.106 153 D HA -0.034 4.606 4.640 -0.000 0.000 0.203 153 D C 1.001 177.263 176.300 -0.065 0.000 0.977 153 D CA 0.649 54.597 54.000 -0.088 0.000 0.844 153 D CB -0.127 40.621 40.800 -0.087 0.000 1.002 153 D HN 0.164 nan 8.370 nan 0.000 0.461 154 I N 1.495 122.017 120.570 -0.081 0.000 2.517 154 I HA -0.065 4.105 4.170 -0.000 0.000 0.285 154 I C -0.134 175.949 176.117 -0.056 0.000 1.106 154 I CA 0.087 61.346 61.300 -0.067 0.000 1.402 154 I CB 0.009 37.961 38.000 -0.080 0.000 1.399 154 I HN 0.126 nan 8.210 nan 0.000 0.535 155 Q N 7.322 127.110 119.800 -0.020 0.000 2.397 155 Q HA -0.097 4.243 4.340 -0.000 0.000 0.352 155 Q C -2.090 173.937 176.000 0.044 0.000 1.363 155 Q CA 0.201 56.015 55.803 0.018 0.000 0.937 155 Q CB -0.042 28.715 28.738 0.031 0.000 1.084 155 Q HN 0.594 nan 8.270 nan 0.000 0.314 156 P HA -0.034 nan 4.420 nan 0.000 0.240 156 P C 0.552 177.891 177.300 0.065 0.000 1.190 156 P CA 0.412 63.538 63.100 0.044 0.000 0.781 156 P CB 0.356 32.071 31.700 0.024 0.000 0.931 157 E N 0.600 120.839 120.200 0.064 0.000 2.106 157 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 157 E C 0.734 177.375 176.600 0.068 0.000 0.984 157 E CA 1.140 57.575 56.400 0.058 0.000 0.806 157 E CB -0.039 29.691 29.700 0.050 0.000 0.750 157 E HN 0.413 nan 8.360 nan 0.000 0.458 158 K N -0.375 120.089 120.400 0.106 0.000 2.258 158 K HA 0.288 4.608 4.320 -0.000 0.000 0.236 158 K C 0.330 177.043 176.600 0.189 0.000 1.008 158 K CA -1.102 55.230 56.287 0.075 0.000 0.869 158 K CB 0.852 33.394 32.500 0.070 0.000 1.171 158 K HN -0.103 nan 8.250 nan 0.000 0.447 159 F N -0.447 119.536 119.950 0.054 0.000 3.048 159 F HA -0.237 4.290 4.527 -0.000 0.000 0.287 159 F C 1.325 177.203 175.800 0.130 0.000 0.796 159 F CA 1.024 59.054 58.000 0.050 0.000 1.111 159 F CB -1.785 37.163 39.000 -0.086 0.000 1.320 159 F HN 0.864 nan 8.300 nan 0.000 0.430 160 G N -0.533 108.412 108.800 0.241 0.000 2.813 160 G HA2 0.311 4.271 3.960 -0.000 0.000 0.209 160 G HA3 0.311 4.271 3.960 -0.000 0.000 0.209 160 G C 0.336 175.460 174.900 0.374 0.000 1.150 160 G CA 0.790 46.033 45.100 0.239 0.000 0.785 160 G HN 0.650 nan 8.290 nan 0.000 0.535 161 S N -1.185 114.693 115.700 0.297 0.000 2.550 161 S HA 0.453 4.922 4.470 -0.000 0.000 0.270 161 S C 0.771 175.309 174.600 -0.104 0.000 1.145 161 S CA -0.817 57.404 58.200 0.035 0.000 0.852 161 S CB 1.239 64.439 63.200 -0.001 0.000 1.119 161 S HN -0.180 nan 8.310 nan 0.000 0.465 162 I N 0.804 121.129 120.570 -0.409 0.000 2.194 162 I HA -0.070 4.100 4.170 -0.000 0.000 0.246 162 I C -0.738 175.296 176.117 -0.139 0.000 1.093 162 I CA 1.133 62.240 61.300 -0.321 0.000 1.355 162 I CB -2.867 34.876 38.000 -0.428 0.000 1.046 162 I HN 0.497 nan 8.210 nan 0.000 0.413 163 P HA -0.196 nan 4.420 nan 0.000 0.216 163 P C 1.825 179.155 177.300 0.051 0.000 1.157 163 P CA 1.620 64.720 63.100 -0.000 0.000 0.880 163 P CB -0.124 31.572 31.700 -0.007 0.000 0.791 164 Q N -1.178 118.641 119.800 0.032 0.000 2.167 164 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 164 Q C 2.166 178.172 176.000 0.011 0.000 0.970 164 Q CA 1.478 57.309 55.803 0.046 0.000 0.855 164 Q CB -0.554 28.184 28.738 -0.000 0.000 0.911 164 Q HN 0.190 nan 8.270 nan 0.000 0.438 165 A N 0.365 123.198 122.820 0.021 0.000 2.014 165 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 165 A C 1.948 179.660 177.584 0.212 0.000 1.163 165 A CA 0.820 52.918 52.037 0.101 0.000 0.652 165 A CB -0.271 18.862 19.000 0.221 0.000 0.808 165 A HN 0.261 nan 8.150 nan 0.000 0.449 166 M N -1.773 117.899 119.600 0.121 0.000 2.254 166 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 166 M C 2.124 178.546 176.300 0.204 0.000 1.066 166 M CA 1.054 56.428 55.300 0.124 0.000 1.123 166 M CB -0.223 32.426 32.600 0.082 0.000 1.388 166 M HN 0.821 nan 8.290 nan 0.000 0.425 167 W N 0.065 121.385 121.300 0.034 0.000 2.358 167 W HA -0.275 4.385 4.660 -0.001 0.000 0.303 167 W C 2.050 178.614 176.519 0.075 0.000 1.208 167 W CA 1.133 58.501 57.345 0.039 0.000 1.274 167 W CB -0.525 28.937 29.460 0.004 0.000 1.138 167 W HN 0.391 nan 8.180 nan 0.000 0.515 168 W N 1.837 122.987 121.300 -0.249 0.000 2.381 168 W HA -0.118 4.542 4.660 -0.000 0.000 0.301 168 W C 2.437 178.852 176.519 -0.174 0.000 1.205 168 W CA 3.293 60.454 57.345 -0.305 0.000 1.285 168 W CB -0.805 28.488 29.460 -0.279 0.000 1.133 168 W HN -0.088 nan 8.180 nan 0.000 0.521 169 A N 0.241 122.976 122.820 -0.142 0.000 1.908 169 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 169 A C 2.008 179.352 177.584 -0.400 0.000 1.181 169 A CA 2.712 54.508 52.037 -0.401 0.000 0.627 169 A CB -1.246 17.726 19.000 -0.046 0.000 0.818 169 A HN 0.240 nan 8.150 nan 0.000 0.445 170 V N -0.731 119.051 119.914 -0.220 0.000 2.307 170 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 170 V C 2.499 178.465 176.094 -0.214 0.000 1.045 170 V CA 1.793 64.031 62.300 -0.102 0.000 1.024 170 V CB -0.982 30.871 31.823 0.051 0.000 0.651 170 V HN 0.334 nan 8.190 nan 0.000 0.449 171 V N 0.349 120.015 119.914 -0.413 0.000 2.380 171 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 171 V C 2.557 178.407 176.094 -0.407 0.000 1.063 171 V CA 2.824 64.853 62.300 -0.452 0.000 1.055 171 V CB -0.778 30.687 31.823 -0.597 0.000 0.657 171 V HN 0.669 nan 8.190 nan 0.000 0.455 172 T N -0.498 113.707 114.554 -0.581 0.000 2.852 172 T HA -0.047 4.303 4.350 -0.000 0.000 0.256 172 T C 1.777 176.271 174.700 -0.344 0.000 1.038 172 T CA 1.158 62.920 62.100 -0.563 0.000 1.141 172 T CB -0.198 68.036 68.868 -1.057 0.000 0.869 172 T HN 0.270 nan 8.240 nan 0.000 0.439 173 L N 2.223 123.253 121.223 -0.322 0.000 2.093 173 L HA 0.034 4.373 4.340 -0.000 0.000 0.208 173 L C 2.343 179.271 176.870 0.097 0.000 1.085 173 L CA 1.553 56.301 54.840 -0.153 0.000 0.755 173 L CB -0.661 41.226 42.059 -0.285 0.000 0.904 173 L HN 0.297 nan 8.230 nan 0.000 0.435 174 S N -1.721 114.063 115.700 0.140 0.000 2.607 174 S HA -0.043 4.427 4.470 -0.000 0.000 0.224 174 S C 0.951 175.690 174.600 0.232 0.000 0.969 174 S CA 0.490 58.855 58.200 0.275 0.000 0.927 174 S CB -1.393 61.894 63.200 0.145 0.000 0.772 174 S HN 0.667 nan 8.310 nan 0.000 0.533 175 T N -2.333 112.238 114.554 0.029 0.000 3.946 175 T HA -0.233 4.117 4.350 -0.000 0.000 0.356 175 T C 0.608 175.239 174.700 -0.115 0.000 0.758 175 T CA 1.409 63.452 62.100 -0.095 0.000 1.911 175 T CB -2.921 65.824 68.868 -0.205 0.000 1.835 175 T HN 0.477 nan 8.240 nan 0.000 0.807 176 T N 0.397 114.859 114.554 -0.152 0.000 2.925 176 T HA 0.456 4.805 4.350 -0.000 0.000 0.245 176 T C 1.645 176.172 174.700 -0.289 0.000 1.025 176 T CA 0.748 62.704 62.100 -0.241 0.000 1.149 176 T CB -0.623 68.052 68.868 -0.322 0.000 0.866 176 T HN 2.020 nan 8.240 nan 0.000 0.437 177 G N 1.324 109.956 108.800 -0.280 0.000 2.354 177 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.278 177 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.278 177 G C 0.337 175.161 174.900 -0.128 0.000 0.953 177 G CA 0.264 45.254 45.100 -0.183 0.000 1.346 177 G HN 0.426 nan 8.290 nan 0.000 0.467 178 Y N 0.140 120.388 120.300 -0.086 0.000 2.128 178 Y HA 0.111 4.661 4.550 -0.000 0.000 0.284 178 Y C 2.638 178.548 175.900 0.016 0.000 1.154 178 Y CA 2.311 60.399 58.100 -0.020 0.000 1.149 178 Y CB -0.065 38.400 38.460 0.007 0.000 0.976 178 Y HN 1.596 nan 8.280 nan 0.000 0.505 179 G N -0.344 108.573 108.800 0.194 0.000 2.145 179 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.176 179 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.176 179 G C 0.362 175.360 174.900 0.163 0.000 1.013 179 G CA 0.412 45.605 45.100 0.155 0.000 0.689 179 G HN 0.468 nan 8.290 nan 0.000 0.506 180 D N -0.248 120.265 120.400 0.188 0.000 2.388 180 D HA 0.112 4.752 4.640 -0.000 0.000 0.208 180 D C 1.166 177.577 176.300 0.185 0.000 1.035 180 D CA 1.233 55.338 54.000 0.175 0.000 0.875 180 D CB -0.143 40.773 40.800 0.194 0.000 0.984 180 D HN 0.787 nan 8.370 nan 0.000 0.508 181 T N -0.368 114.314 114.554 0.213 0.000 2.934 181 T HA 0.653 5.003 4.350 -0.000 0.000 0.328 181 T C -0.481 174.462 174.700 0.406 0.000 1.068 181 T CA -0.831 61.414 62.100 0.243 0.000 1.018 181 T CB 0.535 69.454 68.868 0.085 0.000 1.009 181 T HN -0.007 nan 8.240 nan 0.000 0.471 182 I N 3.157 123.929 120.570 0.337 0.000 2.447 182 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 182 I C -2.654 173.528 176.117 0.109 0.000 1.023 182 I CA -2.600 58.865 61.300 0.275 0.000 1.083 182 I CB 1.708 39.820 38.000 0.187 0.000 1.245 182 I HN 0.298 nan 8.210 nan 0.000 0.434 183 P HA 0.119 nan 4.420 nan 0.000 0.265 183 P C -0.038 177.145 177.300 -0.195 0.000 1.193 183 P CA -0.077 62.782 63.100 -0.402 0.000 0.765 183 P CB 0.726 32.120 31.700 -0.511 0.000 0.823 184 Q N 0.878 120.553 119.800 -0.208 0.000 2.200 184 Q HA 0.023 4.362 4.340 -0.000 0.000 0.197 184 Q C 0.693 176.644 176.000 -0.082 0.000 0.953 184 Q CA 0.628 56.369 55.803 -0.103 0.000 0.851 184 Q CB -0.117 28.573 28.738 -0.080 0.000 0.938 184 Q HN 0.612 nan 8.270 nan 0.000 0.488 185 S N -0.107 115.519 115.700 -0.123 0.000 2.576 185 S HA 0.023 4.493 4.470 -0.000 0.000 0.276 185 S C 0.673 175.260 174.600 -0.022 0.000 1.339 185 S CA -0.682 57.482 58.200 -0.059 0.000 1.039 185 S CB 0.632 63.777 63.200 -0.092 0.000 0.902 185 S HN 0.311 nan 8.310 nan 0.000 0.516 186 F N 2.697 122.600 119.950 -0.079 0.000 2.126 186 F HA -0.071 4.455 4.527 -0.000 0.000 0.299 186 F C 2.363 178.125 175.800 -0.063 0.000 1.096 186 F CA 1.808 59.773 58.000 -0.059 0.000 1.255 186 F CB -1.023 37.951 39.000 -0.043 0.000 0.997 186 F HN 0.766 nan 8.300 nan 0.000 0.479 187 A N 0.329 123.082 122.820 -0.112 0.000 1.908 187 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 187 A C 2.454 179.882 177.584 -0.260 0.000 1.181 187 A CA 1.781 53.695 52.037 -0.204 0.000 0.627 187 A CB -1.826 17.138 19.000 -0.060 0.000 0.818 187 A HN 0.538 nan 8.150 nan 0.000 0.445 188 G N -1.342 107.309 108.800 -0.248 0.000 2.511 188 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.217 188 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.217 188 G C 1.715 176.465 174.900 -0.250 0.000 1.133 188 G CA 0.570 45.493 45.100 -0.294 0.000 0.792 188 G HN 0.531 nan 8.290 nan 0.000 0.539 189 R N -0.241 120.113 120.500 -0.243 0.000 2.119 189 R HA 0.072 4.412 4.340 -0.000 0.000 0.222 189 R C 2.551 178.741 176.300 -0.183 0.000 1.088 189 R CA 0.594 56.595 56.100 -0.166 0.000 0.984 189 R CB -0.208 30.017 30.300 -0.126 0.000 0.884 189 R HN 0.289 nan 8.270 nan 0.000 0.447 190 V N 1.606 121.312 119.914 -0.347 0.000 2.358 190 V HA -0.237 3.882 4.120 -0.000 0.000 0.246 190 V C 2.237 178.252 176.094 -0.132 0.000 1.047 190 V CA 1.475 63.598 62.300 -0.294 0.000 1.035 190 V CB -0.466 31.090 31.823 -0.445 0.000 0.658 190 V HN 0.233 nan 8.190 nan 0.000 0.452 191 L N 1.156 122.314 121.223 -0.108 0.000 2.012 191 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 191 L C 2.501 179.436 176.870 0.108 0.000 1.073 191 L CA 2.478 57.317 54.840 -0.001 0.000 0.748 191 L CB -0.955 41.102 42.059 -0.003 0.000 0.891 191 L HN 0.213 nan 8.230 nan 0.000 0.431 192 A N -0.354 122.564 122.820 0.164 0.000 1.917 192 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 192 A C 2.355 180.014 177.584 0.126 0.000 1.182 192 A CA 1.910 54.140 52.037 0.321 0.000 0.633 192 A CB -1.752 17.460 19.000 0.352 0.000 0.819 192 A HN 0.587 nan 8.150 nan 0.000 0.448 193 G N -0.736 108.092 108.800 0.047 0.000 2.418 193 G HA2 0.003 3.963 3.960 -0.000 0.000 0.217 193 G HA3 0.003 3.963 3.960 -0.000 0.000 0.217 193 G C 1.740 176.641 174.900 0.001 0.000 1.158 193 G CA 1.446 46.551 45.100 0.008 0.000 0.771 193 G HN 0.879 nan 8.290 nan 0.000 0.545 194 A N 0.056 122.879 122.820 0.005 0.000 1.972 194 A HA 0.106 4.426 4.320 -0.000 0.000 0.219 194 A C 2.554 180.140 177.584 0.003 0.000 1.169 194 A CA 1.744 53.783 52.037 0.004 0.000 0.635 194 A CB -0.418 18.585 19.000 0.006 0.000 0.810 194 A HN 0.273 nan 8.150 nan 0.000 0.446 195 V N -0.346 119.572 119.914 0.007 0.000 2.427 195 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 195 V C 2.541 178.597 176.094 -0.064 0.000 1.051 195 V CA 2.075 64.349 62.300 -0.043 0.000 1.048 195 V CB -0.697 31.067 31.823 -0.098 0.000 0.666 195 V HN 0.573 nan 8.190 nan 0.000 0.456 196 M N -1.218 118.350 119.600 -0.053 0.000 2.254 196 M HA -0.090 4.389 4.480 -0.000 0.000 0.265 196 M C 2.223 178.496 176.300 -0.044 0.000 1.066 196 M CA 1.698 56.960 55.300 -0.062 0.000 1.123 196 M CB -0.286 32.279 32.600 -0.059 0.000 1.388 196 M HN 0.287 nan 8.290 nan 0.000 0.425 197 M N -0.281 119.303 119.600 -0.025 0.000 2.132 197 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 197 M C 2.332 178.636 176.300 0.007 0.000 1.065 197 M CA 1.816 57.108 55.300 -0.013 0.000 1.122 197 M CB -0.586 32.011 32.600 -0.007 0.000 1.365 197 M HN 0.326 nan 8.290 nan 0.000 0.411 198 S N 0.049 115.755 115.700 0.011 0.000 2.481 198 S HA 0.002 4.472 4.470 -0.000 0.000 0.231 198 S C 1.893 176.534 174.600 0.068 0.000 0.996 198 S CA 0.788 59.007 58.200 0.032 0.000 0.942 198 S CB -0.963 62.245 63.200 0.013 0.000 0.768 198 S HN 0.527 nan 8.310 nan 0.000 0.520 199 G N 2.627 111.460 108.800 0.055 0.000 2.414 199 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.215 199 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.215 199 G C 1.338 176.377 174.900 0.231 0.000 1.188 199 G CA 0.910 46.094 45.100 0.139 0.000 0.783 199 G HN 0.586 nan 8.290 nan 0.000 0.537 200 I N 1.564 122.173 120.570 0.065 0.000 2.361 200 I HA -0.076 4.094 4.170 -0.000 0.000 0.251 200 I C 2.989 179.203 176.117 0.160 0.000 1.133 200 I CA 0.834 62.158 61.300 0.040 0.000 1.413 200 I CB -0.435 37.535 38.000 -0.049 0.000 1.073 200 I HN 0.225 nan 8.210 nan 0.000 0.424 201 G N 1.437 110.319 108.800 0.137 0.000 2.418 201 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 201 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 201 G C 1.689 176.704 174.900 0.190 0.000 1.158 201 G CA 0.680 45.859 45.100 0.133 0.000 0.771 201 G HN 0.356 nan 8.290 nan 0.000 0.545 202 I N -0.636 120.091 120.570 0.263 0.000 2.286 202 I HA -0.005 4.165 4.170 -0.000 0.000 0.245 202 I C 2.404 178.744 176.117 0.373 0.000 1.104 202 I CA 0.476 61.970 61.300 0.323 0.000 1.397 202 I CB -0.263 37.990 38.000 0.423 0.000 1.072 202 I HN 0.064 nan 8.210 nan 0.000 0.417 203 F N 1.254 121.322 119.950 0.197 0.000 2.120 203 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 203 F C 2.545 178.441 175.800 0.160 0.000 1.095 203 F CA 1.755 59.848 58.000 0.155 0.000 1.249 203 F CB -0.782 38.262 39.000 0.073 0.000 0.995 203 F HN 0.067 nan 8.300 nan 0.000 0.480 204 G N -0.535 108.451 108.800 0.310 0.000 2.443 204 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 204 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 204 G C 1.668 176.660 174.900 0.153 0.000 1.131 204 G CA 0.523 45.739 45.100 0.193 0.000 0.775 204 G HN 0.290 nan 8.290 nan 0.000 0.547 205 L N -1.363 119.953 121.223 0.154 0.000 2.027 205 L HA 0.010 4.349 4.340 -0.000 0.000 0.206 205 L C 2.712 179.606 176.870 0.040 0.000 1.074 205 L CA 0.903 55.782 54.840 0.066 0.000 0.745 205 L CB -0.339 41.735 42.059 0.025 0.000 0.898 205 L HN 0.287 nan 8.230 nan 0.000 0.433 206 W N -0.215 121.085 121.300 0.001 0.000 2.335 206 W HA -0.234 4.426 4.660 -0.000 0.000 0.311 206 W C 2.661 179.186 176.519 0.010 0.000 1.213 206 W CA 1.523 58.853 57.345 -0.026 0.000 1.274 206 W CB -0.366 29.032 29.460 -0.104 0.000 1.148 206 W HN 0.113 nan 8.180 nan 0.000 0.498 207 A N -0.031 122.949 122.820 0.268 0.000 2.015 207 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 207 A C 2.177 179.843 177.584 0.136 0.000 1.163 207 A CA 1.728 53.878 52.037 0.188 0.000 0.646 207 A CB -1.315 17.783 19.000 0.163 0.000 0.806 207 A HN 0.321 nan 8.150 nan 0.000 0.448 208 G N 0.100 108.963 108.800 0.104 0.000 2.394 208 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.215 208 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.215 208 G C 1.379 176.305 174.900 0.043 0.000 1.165 208 G CA 0.995 46.130 45.100 0.059 0.000 0.784 208 G HN 0.350 nan 8.290 nan 0.000 0.535 209 I N 0.911 121.492 120.570 0.018 0.000 2.163 209 I HA -0.034 4.136 4.170 -0.000 0.000 0.240 209 I C 2.795 178.938 176.117 0.043 0.000 1.081 209 I CA 0.862 62.153 61.300 -0.015 0.000 1.353 209 I CB -1.247 36.682 38.000 -0.119 0.000 1.054 209 I HN 0.129 nan 8.210 nan 0.000 0.407 210 L N 0.750 122.042 121.223 0.115 0.000 2.141 210 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 210 L C 2.751 179.811 176.870 0.316 0.000 1.094 210 L CA 1.006 55.974 54.840 0.213 0.000 0.763 210 L CB -0.626 41.633 42.059 0.334 0.000 0.908 210 L HN 0.171 nan 8.230 nan 0.000 0.437 211 A N -0.325 122.631 122.820 0.227 0.000 1.969 211 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 211 A C 2.335 180.041 177.584 0.204 0.000 1.169 211 A CA 2.087 54.249 52.037 0.209 0.000 0.635 211 A CB -0.697 18.374 19.000 0.118 0.000 0.810 211 A HN 0.390 nan 8.150 nan 0.000 0.445 212 T N -0.614 114.028 114.554 0.148 0.000 2.942 212 T HA 0.072 4.422 4.350 -0.000 0.000 0.265 212 T C 1.933 176.750 174.700 0.195 0.000 1.062 212 T CA 0.979 63.182 62.100 0.170 0.000 1.139 212 T CB -0.356 68.564 68.868 0.087 0.000 0.883 212 T HN 0.511 nan 8.240 nan 0.000 0.468 213 G N 0.823 109.676 108.800 0.088 0.000 2.404 213 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.215 213 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.215 213 G C 1.146 175.983 174.900 -0.105 0.000 1.174 213 G CA 0.232 45.293 45.100 -0.064 0.000 0.780 213 G HN 0.438 nan 8.290 nan 0.000 0.537 214 F N -0.457 119.539 119.950 0.076 0.000 2.325 214 F HA 0.090 4.616 4.527 -0.000 0.000 0.299 214 F C 2.235 178.085 175.800 0.084 0.000 1.090 214 F CA 0.590 58.630 58.000 0.066 0.000 1.392 214 F CB -0.389 38.658 39.000 0.078 0.000 1.053 214 F HN 0.292 nan 8.300 nan 0.000 0.521 215 Y N 0.849 121.247 120.300 0.164 0.000 2.200 215 Y HA -0.218 4.332 4.550 -0.000 0.000 0.290 215 Y C 2.267 178.198 175.900 0.053 0.000 1.137 215 Y CA 1.643 59.800 58.100 0.095 0.000 1.163 215 Y CB -0.548 37.954 38.460 0.070 0.000 0.988 215 Y HN 0.033 nan 8.280 nan 0.000 0.518 216 Q N -0.100 119.557 119.800 -0.238 0.000 2.224 216 Q HA -0.205 4.134 4.340 -0.000 0.000 0.203 216 Q C 2.057 177.931 176.000 -0.209 0.000 0.970 216 Q CA 1.421 57.027 55.803 -0.328 0.000 0.865 216 Q CB -0.074 28.587 28.738 -0.128 0.000 0.922 216 Q HN 0.518 nan 8.270 nan 0.000 0.445 217 E N 0.351 120.482 120.200 -0.116 0.000 2.085 217 E HA -0.170 4.179 4.350 -0.000 0.000 0.194 217 E C 1.701 178.268 176.600 -0.055 0.000 0.994 217 E CA 1.558 57.917 56.400 -0.069 0.000 0.801 217 E CB -0.098 29.595 29.700 -0.013 0.000 0.743 217 E HN 0.144 nan 8.360 nan 0.000 0.453 218 V N 0.608 120.490 119.914 -0.053 0.000 2.488 218 V HA -0.075 4.045 4.120 -0.000 0.000 0.246 218 V C 2.385 178.421 176.094 -0.097 0.000 1.046 218 V CA 1.868 64.142 62.300 -0.043 0.000 1.053 218 V CB -0.519 31.304 31.823 -0.000 0.000 0.679 218 V HN 0.208 nan 8.190 nan 0.000 0.458 219 R N -0.225 120.153 120.500 -0.203 0.000 2.276 219 R HA 0.006 4.346 4.340 -0.000 0.000 0.203 219 R C 2.372 178.587 176.300 -0.141 0.000 1.017 219 R CA 0.450 56.427 56.100 -0.206 0.000 1.010 219 R CB -0.183 29.894 30.300 -0.373 0.000 0.900 219 R HN 0.425 nan 8.270 nan 0.000 0.469 220 R N 0.108 120.534 120.500 -0.124 0.000 2.153 220 R HA -0.044 4.296 4.340 -0.000 0.000 0.218 220 R C 1.959 178.225 176.300 -0.056 0.000 1.072 220 R CA 1.080 57.130 56.100 -0.083 0.000 0.990 220 R CB -0.096 30.157 30.300 -0.078 0.000 0.889 220 R HN 0.206 nan 8.270 nan 0.000 0.452 221 G N 0.020 108.790 108.800 -0.049 0.000 2.534 221 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 221 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 221 G C 0.692 175.576 174.900 -0.027 0.000 1.128 221 G CA 0.457 45.539 45.100 -0.030 0.000 0.784 221 G HN 0.286 nan 8.290 nan 0.000 0.542 222 D N 0.099 120.477 120.400 -0.037 0.000 2.224 222 D HA -0.003 4.637 4.640 -0.000 0.000 0.205 222 D C 2.353 178.638 176.300 -0.024 0.000 0.965 222 D CA 0.943 54.926 54.000 -0.028 0.000 0.852 222 D CB -0.511 40.268 40.800 -0.034 0.000 0.947 222 D HN 0.332 nan 8.370 nan 0.000 0.494 223 F N 0.854 120.786 119.950 -0.030 0.000 2.325 223 F HA 0.174 4.701 4.527 -0.000 0.000 0.299 223 F C 2.608 178.397 175.800 -0.018 0.000 1.090 223 F CA 1.354 59.339 58.000 -0.024 0.000 1.392 223 F CB -1.119 37.864 39.000 -0.029 0.000 1.053 223 F HN 0.115 nan 8.300 nan 0.000 0.521 224 V N -0.053 119.850 119.914 -0.018 0.000 3.235 224 V HA 0.216 4.336 4.120 -0.000 0.000 0.259 224 V C 2.123 178.212 176.094 -0.009 0.000 1.133 224 V CA 2.049 64.341 62.300 -0.013 0.000 1.128 224 V CB -1.362 30.453 31.823 -0.012 0.000 0.757 224 V HN 0.598 nan 8.190 nan 0.000 0.469 225 R N 0.256 120.750 120.500 -0.010 0.000 2.140 225 R HA 0.037 4.377 4.340 -0.000 0.000 0.213 225 R C 2.010 178.307 176.300 -0.006 0.000 1.059 225 R CA 1.845 57.941 56.100 -0.007 0.000 1.000 225 R CB -2.006 28.290 30.300 -0.006 0.000 0.910 225 R HN 0.884 nan 8.270 nan 0.000 0.455 226 N N -0.888 117.807 118.700 -0.007 0.000 2.354 226 N HA -0.038 4.702 4.740 -0.000 0.000 0.179 226 N C 2.395 177.902 175.510 -0.005 0.000 1.021 226 N CA 1.741 54.787 53.050 -0.006 0.000 0.887 226 N CB -1.017 37.465 38.487 -0.007 0.000 0.974 226 N HN 0.883 nan 8.380 nan 0.000 0.437 227 W N -0.870 120.427 121.300 -0.006 0.000 2.407 227 W HA 0.448 5.108 4.660 -0.000 0.000 0.305 227 W C 1.608 178.125 176.519 -0.004 0.000 1.196 227 W CA 1.984 59.326 57.345 -0.005 0.000 1.311 227 W CB -0.588 28.868 29.460 -0.007 0.000 1.135 227 W HN 0.956 nan 8.180 nan 0.000 0.514 228 Q N -0.732 119.066 119.800 -0.004 0.000 2.483 228 Q HA 0.668 5.008 4.340 -0.000 0.000 0.245 228 Q C 0.579 176.578 176.000 -0.002 0.000 0.902 228 Q CA 0.384 56.185 55.803 -0.002 0.000 0.767 228 Q CB 0.307 29.044 28.738 -0.002 0.000 1.341 228 Q HN 1.560 nan 8.270 nan 0.000 0.453 229 L N 0.944 122.166 121.223 -0.001 0.000 2.276 229 L HA 0.938 5.278 4.340 -0.000 0.000 0.194 229 L C 1.372 178.243 176.870 0.001 0.000 1.099 229 L CA 1.911 56.751 54.840 -0.000 0.000 0.800 229 L CB -1.070 40.989 42.059 0.000 0.000 0.994 229 L HN 1.623 nan 8.230 nan 0.000 0.475 230 V N 0.000 119.914 119.914 0.001 0.000 2.409 230 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 230 V CA 0.000 62.301 62.300 0.001 0.000 1.235 230 V CB 0.000 31.824 31.823 0.002 0.000 1.184 230 V HN 0.000 nan 8.190 nan 0.000 0.556