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 1dgl_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELN SYPNTDIGDP NYPHIGIDIK SIRSKSTARW NMQTGKVGTV DATA SEQUENCE HISYNSVAKR LSAVVSYSGS SSTTVSYDVD LNNVLPEWVR VGLSATTGLY DATA SEQUENCE KETNTILSWS FTSKLKTNSI ADANSLHFSF HQFSQNPKDL ILQGDAFTDS DATA SEQUENCE DGNLELTKVS SSGDPQGNSV GRALFYAPVH IWEKSAVVAS FDATFTFLIK DATA SEQUENCE SPDREPADGI TFFIANTDTS IPSGSGGRLL GLFPDAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 D N 1.328 121.722 120.400 -0.010 0.000 2.341 2 D HA 0.485 5.126 4.640 0.003 0.000 0.245 2 D C -0.377 175.923 176.300 0.000 0.000 1.106 2 D CA 0.620 54.608 54.000 -0.020 0.000 0.905 2 D CB 1.023 41.779 40.800 -0.073 0.000 1.202 2 D HN 0.358 nan 8.370 nan 0.000 0.426 3 T N 2.753 117.316 114.554 0.015 0.000 2.738 3 T HA 0.327 4.679 4.350 0.003 0.000 0.298 3 T C 0.243 174.957 174.700 0.025 0.000 0.962 3 T CA -0.581 61.542 62.100 0.038 0.000 0.972 3 T CB 0.289 69.184 68.868 0.046 0.000 0.928 3 T HN 0.100 nan 8.240 nan 0.000 0.474 4 I N 3.551 124.139 120.570 0.030 0.000 2.525 4 I HA 0.574 4.745 4.170 0.003 0.000 0.301 4 I C -0.077 176.086 176.117 0.075 0.000 0.992 4 I CA -1.173 60.119 61.300 -0.013 0.000 1.162 4 I CB 1.754 39.586 38.000 -0.279 0.000 1.332 4 I HN 0.258 nan 8.210 nan 0.000 0.458 5 V N 3.997 123.950 119.914 0.066 0.000 2.623 5 V HA 0.853 4.975 4.120 0.003 0.000 0.304 5 V C -0.228 175.921 176.094 0.091 0.000 1.054 5 V CA -0.429 61.921 62.300 0.083 0.000 0.882 5 V CB 1.780 33.638 31.823 0.058 0.000 1.002 5 V HN 0.989 nan 8.190 nan 0.000 0.424 6 A N 4.172 127.067 122.820 0.126 0.000 2.594 6 A HA 0.955 5.277 4.320 0.003 0.000 0.291 6 A C -1.671 176.024 177.584 0.185 0.000 1.105 6 A CA -0.629 51.491 52.037 0.139 0.000 0.694 6 A CB 2.313 21.369 19.000 0.092 0.000 1.291 6 A HN 0.674 nan 8.150 nan 0.000 0.410 7 V N 1.838 121.893 119.914 0.234 0.000 2.443 7 V HA 0.451 4.573 4.120 0.003 0.000 0.293 7 V C -0.514 175.670 176.094 0.150 0.000 1.021 7 V CA -0.350 62.081 62.300 0.218 0.000 0.848 7 V CB 1.324 33.335 31.823 0.313 0.000 0.998 7 V HN 1.001 nan 8.190 nan 0.000 0.424 8 E N 5.263 125.510 120.200 0.078 0.000 2.195 8 E HA 0.706 5.058 4.350 0.003 0.000 0.271 8 E C -1.365 175.178 176.600 -0.094 0.000 0.923 8 E CA -1.000 55.409 56.400 0.016 0.000 0.790 8 E CB 2.235 31.964 29.700 0.049 0.000 1.155 8 E HN 0.334 nan 8.360 nan 0.000 0.402 9 L N 2.965 124.077 121.223 -0.184 0.000 2.371 9 L HA 0.287 4.629 4.340 0.003 0.000 0.262 9 L C -0.628 176.175 176.870 -0.111 0.000 1.054 9 L CA -0.219 54.371 54.840 -0.416 0.000 0.924 9 L CB 0.232 41.826 42.059 -0.775 0.000 1.295 9 L HN 0.651 nan 8.230 nan 0.000 0.441 10 N N -0.294 118.334 118.700 -0.120 0.000 2.408 10 N HA 0.106 4.848 4.740 0.003 0.000 0.257 10 N C 1.029 176.607 175.510 0.114 0.000 1.064 10 N CA 0.151 53.143 53.050 -0.098 0.000 0.952 10 N CB 0.829 39.050 38.487 -0.442 0.000 1.093 10 N HN 0.545 nan 8.380 nan 0.000 0.490 11 S N 2.752 118.618 115.700 0.275 0.000 2.503 11 S HA -0.007 4.465 4.470 0.003 0.000 0.215 11 S C -0.005 174.735 174.600 0.233 0.000 1.003 11 S CA -0.019 58.318 58.200 0.229 0.000 0.910 11 S CB 0.020 63.338 63.200 0.196 0.000 0.790 11 S HN 0.606 nan 8.310 nan 0.000 0.514 12 Y N 3.496 123.869 120.300 0.121 0.000 2.334 12 Y HA 0.565 5.116 4.550 0.003 0.000 0.336 12 Y C -3.232 172.765 175.900 0.163 0.000 0.960 12 Y CA -2.890 55.291 58.100 0.136 0.000 1.164 12 Y CB 1.488 40.031 38.460 0.138 0.000 1.155 12 Y HN 0.007 nan 8.280 nan 0.000 0.478 13 P HA 0.228 nan 4.420 nan 0.000 0.282 13 P C -1.461 175.591 177.300 -0.413 0.000 1.274 13 P CA -0.062 62.893 63.100 -0.242 0.000 0.770 13 P CB 0.455 32.016 31.700 -0.232 0.000 0.867 14 N N 0.880 119.498 118.700 -0.138 0.000 2.904 14 N HA 0.094 4.836 4.740 0.003 0.000 0.257 14 N C 0.976 176.445 175.510 -0.068 0.000 1.363 14 N CA -0.361 52.655 53.050 -0.057 0.000 0.856 14 N CB 0.247 38.780 38.487 0.077 0.000 1.166 14 N HN 0.291 nan 8.380 nan 0.000 0.499 15 T N -2.494 111.996 114.554 -0.108 0.000 2.849 15 T HA -0.239 4.112 4.350 0.003 0.000 0.270 15 T C 1.368 176.026 174.700 -0.070 0.000 1.066 15 T CA 1.220 63.256 62.100 -0.105 0.000 1.130 15 T CB -0.182 68.620 68.868 -0.111 0.000 0.864 15 T HN 0.440 nan 8.240 nan 0.000 0.481 16 D N 2.512 122.885 120.400 -0.045 0.000 2.309 16 D HA -0.109 4.533 4.640 0.003 0.000 0.212 16 D C 1.670 177.949 176.300 -0.034 0.000 0.968 16 D CA 0.858 54.839 54.000 -0.031 0.000 0.882 16 D CB -0.441 40.351 40.800 -0.014 0.000 0.918 16 D HN 0.786 nan 8.370 nan 0.000 0.503 17 I N -5.615 114.933 120.570 -0.037 0.000 3.947 17 I HA 0.589 4.761 4.170 0.003 0.000 0.327 17 I C 1.141 177.222 176.117 -0.061 0.000 1.519 17 I CA -0.186 61.088 61.300 -0.043 0.000 1.122 17 I CB 1.033 39.016 38.000 -0.029 0.000 1.146 17 I HN 0.023 nan 8.210 nan 0.000 0.442 18 G N 0.433 109.187 108.800 -0.076 0.000 2.201 18 G HA2 -0.201 3.761 3.960 0.003 0.000 0.212 18 G HA3 -0.201 3.761 3.960 0.003 0.000 0.212 18 G C -0.230 174.583 174.900 -0.146 0.000 0.994 18 G CA -0.180 44.861 45.100 -0.099 0.000 0.644 18 G HN 0.408 nan 8.290 nan 0.000 0.508 19 D N 1.723 122.033 120.400 -0.151 0.000 2.362 19 D HA 0.439 5.080 4.640 0.003 0.000 0.242 19 D C -1.896 174.168 176.300 -0.394 0.000 1.132 19 D CA -0.622 53.212 54.000 -0.277 0.000 0.907 19 D CB 0.996 41.723 40.800 -0.123 0.000 1.195 19 D HN 0.104 nan 8.370 nan 0.000 0.429 20 P HA 0.113 nan 4.420 nan 0.000 0.274 20 P C -0.128 176.749 177.300 -0.705 0.000 1.246 20 P CA -0.306 62.342 63.100 -0.753 0.000 0.795 20 P CB 0.481 31.518 31.700 -1.105 0.000 1.006 21 N N 1.078 119.378 118.700 -0.668 0.000 3.091 21 N HA 0.146 4.888 4.740 0.003 0.000 0.301 21 N C -1.377 174.019 175.510 -0.190 0.000 1.325 21 N CA -0.108 52.736 53.050 -0.343 0.000 1.143 21 N CB -1.023 37.363 38.487 -0.168 0.000 1.450 21 N HN 0.255 nan 8.380 nan 0.000 0.542 22 Y N -3.370 116.950 120.300 0.032 0.000 2.687 22 Y HA 0.446 4.998 4.550 0.003 0.000 0.338 22 Y C -3.158 172.876 175.900 0.223 0.000 1.189 22 Y CA -2.735 55.411 58.100 0.078 0.000 1.097 22 Y CB -0.159 38.338 38.460 0.062 0.000 1.342 22 Y HN -0.094 nan 8.280 nan 0.000 0.461 23 P HA 0.140 nan 4.420 nan 0.000 0.265 23 P C -0.792 176.864 177.300 0.593 0.000 1.193 23 P CA 1.068 64.377 63.100 0.348 0.000 0.765 23 P CB 0.552 32.258 31.700 0.010 0.000 0.823 24 H N 2.003 121.390 119.070 0.528 0.000 2.990 24 H HA 0.571 5.129 4.556 0.003 0.000 0.343 24 H C -1.315 174.232 175.328 0.366 0.000 1.270 24 H CA -1.190 55.152 56.048 0.491 0.000 1.118 24 H CB 1.498 31.502 29.762 0.403 0.000 1.861 24 H HN 0.355 nan 8.280 nan 0.000 0.544 25 I N 0.596 121.324 120.570 0.263 0.000 2.474 25 I HA 0.684 4.856 4.170 0.003 0.000 0.294 25 I C -0.594 175.626 176.117 0.173 0.000 1.005 25 I CA -0.390 60.940 61.300 0.048 0.000 1.113 25 I CB 1.639 39.595 38.000 -0.073 0.000 1.289 25 I HN 0.885 nan 8.210 nan 0.000 0.436 26 G N 7.016 115.895 108.800 0.131 0.000 2.690 26 G HA2 0.551 4.513 3.960 0.003 0.000 0.291 26 G HA3 0.551 4.513 3.960 0.003 0.000 0.291 26 G C -1.550 173.409 174.900 0.098 0.000 1.403 26 G CA -0.640 44.550 45.100 0.150 0.000 0.864 26 G HN 0.541 nan 8.290 nan 0.000 0.480 27 I N 1.693 122.299 120.570 0.062 0.000 2.328 27 I HA 0.242 4.413 4.170 0.003 0.000 0.287 27 I C -0.970 175.125 176.117 -0.037 0.000 1.012 27 I CA -0.678 60.645 61.300 0.038 0.000 1.195 27 I CB 1.570 39.588 38.000 0.029 0.000 1.350 27 I HN 0.222 nan 8.210 nan 0.000 0.464 28 D N 7.235 127.654 120.400 0.032 0.000 2.193 28 D HA 0.512 5.154 4.640 0.003 0.000 0.244 28 D C -0.536 175.786 176.300 0.037 0.000 1.064 28 D CA -0.126 53.892 54.000 0.030 0.000 0.845 28 D CB 2.346 43.246 40.800 0.167 0.000 1.148 28 D HN 0.135 nan 8.370 nan 0.000 0.464 29 I N 1.979 122.533 120.570 -0.027 0.000 2.439 29 I HA 0.131 4.303 4.170 0.003 0.000 0.283 29 I C 0.757 176.895 176.117 0.034 0.000 1.023 29 I CA -0.527 60.780 61.300 0.012 0.000 1.100 29 I CB 1.390 39.370 38.000 -0.034 0.000 1.238 29 I HN 0.348 nan 8.210 nan 0.000 0.445 30 K N 1.493 121.971 120.400 0.131 0.000 3.377 30 K HA -0.234 4.088 4.320 0.003 0.000 0.314 30 K C 0.222 176.829 176.600 0.011 0.000 1.246 30 K CA 1.543 57.923 56.287 0.155 0.000 0.961 30 K CB -0.714 31.830 32.500 0.073 0.000 1.233 30 K HN 0.658 nan 8.250 nan 0.000 0.428 31 S N -1.053 114.479 115.700 -0.280 0.000 2.570 31 S HA 0.450 4.921 4.470 0.003 0.000 0.270 31 S C 0.113 174.085 174.600 -1.046 0.000 1.149 31 S CA -0.761 56.956 58.200 -0.805 0.000 0.837 31 S CB 1.582 64.555 63.200 -0.379 0.000 1.124 31 S HN 0.131 nan 8.310 nan 0.000 0.465 32 I N 2.356 122.213 120.570 -1.188 0.000 2.916 32 I HA 0.223 4.395 4.170 0.003 0.000 0.267 32 I C 0.980 176.964 176.117 -0.223 0.000 1.263 32 I CA 0.808 61.789 61.300 -0.532 0.000 1.471 32 I CB -0.283 37.552 38.000 -0.276 0.000 1.089 32 I HN 0.568 nan 8.210 nan 0.000 0.468 33 R N 1.063 121.413 120.500 -0.249 0.000 2.612 33 R HA 0.227 4.569 4.340 0.003 0.000 0.273 33 R C 0.234 176.461 176.300 -0.122 0.000 1.376 33 R CA -0.160 55.851 56.100 -0.148 0.000 1.171 33 R CB -0.089 30.124 30.300 -0.145 0.000 1.151 33 R HN 0.207 nan 8.270 nan 0.000 0.560 34 S N 3.259 118.916 115.700 -0.072 0.000 2.673 34 S HA -0.049 4.423 4.470 0.003 0.000 0.308 34 S C 1.075 175.612 174.600 -0.106 0.000 1.246 34 S CA -0.068 58.094 58.200 -0.062 0.000 1.077 34 S CB 0.485 63.696 63.200 0.019 0.000 0.814 34 S HN 0.421 nan 8.310 nan 0.000 0.503 35 K N 1.300 121.573 120.400 -0.211 0.000 2.515 35 K HA 0.063 4.385 4.320 0.003 0.000 0.196 35 K C 0.721 177.249 176.600 -0.120 0.000 1.038 35 K CA 0.387 56.512 56.287 -0.270 0.000 0.967 35 K CB -0.182 31.842 32.500 -0.794 0.000 0.780 35 K HN 0.544 nan 8.250 nan 0.000 0.483 36 S N -0.336 115.325 115.700 -0.064 0.000 2.556 36 S HA 0.388 4.859 4.470 0.003 0.000 0.280 36 S C -1.101 173.546 174.600 0.078 0.000 1.141 36 S CA -0.526 57.711 58.200 0.061 0.000 0.883 36 S CB 1.289 64.587 63.200 0.163 0.000 1.103 36 S HN 0.266 nan 8.310 nan 0.000 0.453 37 T N 0.499 115.118 114.554 0.108 0.000 2.787 37 T HA 0.955 5.307 4.350 0.003 0.000 0.297 37 T C -0.740 174.073 174.700 0.189 0.000 1.221 37 T CA -0.387 61.811 62.100 0.162 0.000 1.006 37 T CB 1.192 70.151 68.868 0.152 0.000 1.328 37 T HN 1.752 nan 8.240 nan 0.000 0.509 38 A N 1.214 124.190 122.820 0.259 0.000 2.566 38 A HA 0.759 5.081 4.320 0.003 0.000 0.297 38 A C -0.513 177.260 177.584 0.315 0.000 1.059 38 A CA -1.226 50.950 52.037 0.233 0.000 0.691 38 A CB 1.256 20.354 19.000 0.162 0.000 1.282 38 A HN 1.257 nan 8.150 nan 0.000 0.401 39 R N 0.571 121.169 120.500 0.163 0.000 2.442 39 R HA 0.402 4.744 4.340 0.003 0.000 0.291 39 R C -0.720 175.708 176.300 0.213 0.000 1.069 39 R CA -0.071 56.056 56.100 0.045 0.000 1.022 39 R CB 0.582 30.446 30.300 -0.727 0.000 0.976 39 R HN 0.764 nan 8.270 nan 0.000 0.443 40 W N 4.498 125.860 121.300 0.103 0.000 2.314 40 W HA 0.349 5.010 4.660 0.002 0.000 0.310 40 W C -1.234 175.348 176.519 0.104 0.000 1.075 40 W CA -2.062 55.350 57.345 0.112 0.000 1.253 40 W CB 0.511 30.048 29.460 0.127 0.000 1.238 40 W HN 0.728 nan 8.180 nan 0.000 0.440 41 N N 6.330 125.132 118.700 0.170 0.000 3.178 41 N HA 0.031 4.772 4.740 0.003 0.000 0.300 41 N C 0.481 175.877 175.510 -0.191 0.000 1.242 41 N CA -0.120 52.910 53.050 -0.034 0.000 1.192 41 N CB 0.013 38.518 38.487 0.029 0.000 1.463 41 N HN 0.451 nan 8.380 nan 0.000 0.539 42 M N 1.361 120.556 119.600 -0.675 0.000 2.290 42 M HA -0.109 4.372 4.480 0.003 0.000 0.356 42 M C -0.575 175.470 176.300 -0.423 0.000 1.448 42 M CA 0.855 55.616 55.300 -0.898 0.000 0.993 42 M CB 0.263 32.063 32.600 -1.333 0.000 1.934 42 M HN 0.351 nan 8.290 nan 0.000 0.461 43 Q N 4.289 123.858 119.800 -0.385 0.000 2.339 43 Q HA 0.309 4.650 4.340 0.003 0.000 0.268 43 Q C -0.344 175.534 176.000 -0.203 0.000 1.027 43 Q CA -0.711 54.831 55.803 -0.435 0.000 0.759 43 Q CB 1.611 29.852 28.738 -0.828 0.000 1.244 43 Q HN 0.752 nan 8.270 nan 0.000 0.464 44 T N -1.568 112.922 114.554 -0.107 0.000 2.868 44 T HA 0.432 4.784 4.350 0.003 0.000 0.292 44 T C 1.228 175.926 174.700 -0.003 0.000 1.028 44 T CA 0.237 62.337 62.100 -0.002 0.000 1.059 44 T CB 1.140 70.006 68.868 -0.004 0.000 0.991 44 T HN 0.890 nan 8.240 nan 0.000 0.531 45 G N 0.641 109.470 108.800 0.048 0.000 2.189 45 G HA2 -0.249 3.713 3.960 0.003 0.000 0.267 45 G HA3 -0.249 3.713 3.960 0.003 0.000 0.267 45 G C 0.011 174.933 174.900 0.036 0.000 0.975 45 G CA 0.536 45.659 45.100 0.037 0.000 0.644 45 G HN 0.879 nan 8.290 nan 0.000 0.537 46 K N -0.136 120.296 120.400 0.054 0.000 2.316 46 K HA 0.592 4.914 4.320 0.003 0.000 0.251 46 K C 0.130 176.824 176.600 0.156 0.000 0.934 46 K CA -0.867 55.468 56.287 0.079 0.000 0.802 46 K CB 2.680 35.180 32.500 0.000 0.000 1.171 46 K HN 0.008 nan 8.250 nan 0.000 0.426 47 V N 1.807 121.768 119.914 0.078 0.000 2.614 47 V HA 0.342 4.463 4.120 0.003 0.000 0.291 47 V C 0.703 176.663 176.094 -0.223 0.000 1.049 47 V CA -0.260 61.989 62.300 -0.086 0.000 1.038 47 V CB 1.208 32.996 31.823 -0.059 0.000 0.980 47 V HN 0.937 nan 8.190 nan 0.000 0.481 48 G N 2.621 110.941 108.800 -0.799 0.000 2.537 48 G HA2 0.693 4.654 3.960 0.003 0.000 0.308 48 G HA3 0.693 4.654 3.960 0.003 0.000 0.308 48 G C -0.842 173.565 174.900 -0.821 0.000 1.237 48 G CA -0.500 43.960 45.100 -1.067 0.000 0.968 48 G HN 0.607 nan 8.290 nan 0.000 0.481 49 T N -0.110 114.123 114.554 -0.535 0.000 2.861 49 T HA 0.568 4.920 4.350 0.003 0.000 0.287 49 T C -0.721 173.683 174.700 -0.493 0.000 1.003 49 T CA -0.380 61.450 62.100 -0.450 0.000 0.977 49 T CB 1.926 70.559 68.868 -0.392 0.000 0.996 49 T HN 0.367 nan 8.240 nan 0.000 0.448 50 V N 4.216 123.721 119.914 -0.682 0.000 2.444 50 V HA 0.412 4.533 4.120 0.003 0.000 0.294 50 V C -0.694 175.025 176.094 -0.625 0.000 1.022 50 V CA -0.858 61.033 62.300 -0.682 0.000 0.850 50 V CB 1.365 32.535 31.823 -1.089 0.000 0.992 50 V HN 0.850 nan 8.190 nan 0.000 0.426 51 H N 5.172 124.120 119.070 -0.205 0.000 2.466 51 H HA 0.649 5.206 4.556 0.003 0.000 0.338 51 H C -0.816 174.451 175.328 -0.102 0.000 1.091 51 H CA -0.426 55.544 56.048 -0.131 0.000 1.207 51 H CB 2.354 32.056 29.762 -0.099 0.000 1.466 51 H HN 0.471 nan 8.280 nan 0.000 0.493 52 I N 1.844 122.433 120.570 0.033 0.000 2.498 52 I HA 0.252 4.424 4.170 0.003 0.000 0.290 52 I C -0.214 175.903 176.117 0.000 0.000 1.032 52 I CA -0.292 61.027 61.300 0.033 0.000 1.073 52 I CB 1.924 39.941 38.000 0.027 0.000 1.251 52 I HN 0.366 nan 8.210 nan 0.000 0.426 53 S N 4.262 119.932 115.700 -0.050 0.000 2.599 53 S HA 0.739 5.211 4.470 0.003 0.000 0.287 53 S C -1.602 172.839 174.600 -0.265 0.000 1.105 53 S CA -0.765 57.314 58.200 -0.202 0.000 0.899 53 S CB 2.481 65.586 63.200 -0.159 0.000 1.100 53 S HN 0.543 nan 8.310 nan 0.000 0.482 54 Y N 1.354 121.265 120.300 -0.649 0.000 2.521 54 Y HA 0.556 5.107 4.550 0.003 0.000 0.328 54 Y C -1.893 173.768 175.900 -0.399 0.000 1.151 54 Y CA -0.570 57.192 58.100 -0.564 0.000 1.054 54 Y CB 1.400 39.367 38.460 -0.822 0.000 1.338 54 Y HN 0.704 nan 8.280 nan 0.000 0.453 55 N N 2.585 120.565 118.700 -1.200 0.000 2.519 55 N HA 0.110 4.851 4.740 0.003 0.000 0.291 55 N C -0.171 174.797 175.510 -0.903 0.000 1.107 55 N CA 0.366 52.965 53.050 -0.753 0.000 0.904 55 N CB 2.079 40.321 38.487 -0.409 0.000 1.500 55 N HN 0.754 nan 8.380 nan 0.000 0.510 56 S N 1.702 117.086 115.700 -0.528 0.000 2.584 56 S HA -0.054 4.417 4.470 0.003 0.000 0.240 56 S C 1.311 175.796 174.600 -0.191 0.000 0.975 56 S CA 0.830 58.865 58.200 -0.275 0.000 0.949 56 S CB -0.083 63.100 63.200 -0.029 0.000 0.761 56 S HN 0.304 nan 8.310 nan 0.000 0.536 57 V N 0.816 120.617 119.914 -0.189 0.000 2.672 57 V HA 0.296 4.418 4.120 0.003 0.000 0.242 57 V C 2.796 178.803 176.094 -0.145 0.000 1.059 57 V CA 1.020 63.248 62.300 -0.119 0.000 1.081 57 V CB -0.770 31.003 31.823 -0.083 0.000 0.752 57 V HN 0.585 nan 8.190 nan 0.000 0.472 58 A N -0.862 121.835 122.820 -0.205 0.000 2.169 58 A HA 0.010 4.332 4.320 0.003 0.000 0.212 58 A C 1.312 178.787 177.584 -0.182 0.000 1.153 58 A CA 0.509 52.437 52.037 -0.181 0.000 0.756 58 A CB -0.323 18.563 19.000 -0.190 0.000 0.813 58 A HN 0.451 nan 8.150 nan 0.000 0.471 59 K N -1.213 119.043 120.400 -0.240 0.000 3.003 59 K HA -0.198 4.123 4.320 0.003 0.000 0.257 59 K C 0.110 176.696 176.600 -0.024 0.000 0.958 59 K CA 1.312 57.534 56.287 -0.108 0.000 0.707 59 K CB -1.404 31.065 32.500 -0.052 0.000 1.279 59 K HN 0.690 nan 8.250 nan 0.000 0.479 60 R N 0.925 121.372 120.500 -0.089 0.000 2.502 60 R HA 0.364 4.706 4.340 0.003 0.000 0.300 60 R C -1.377 174.999 176.300 0.126 0.000 0.984 60 R CA -0.975 55.137 56.100 0.021 0.000 0.882 60 R CB 0.849 31.124 30.300 -0.042 0.000 1.180 60 R HN 0.075 nan 8.270 nan 0.000 0.444 61 L N 3.865 125.246 121.223 0.265 0.000 2.292 61 L HA 0.543 4.885 4.340 0.003 0.000 0.284 61 L C -1.004 175.971 176.870 0.174 0.000 1.065 61 L CA 0.339 55.349 54.840 0.283 0.000 0.806 61 L CB 1.576 43.831 42.059 0.326 0.000 1.175 61 L HN 0.787 nan 8.230 nan 0.000 0.431 62 S N 3.502 119.270 115.700 0.114 0.000 2.588 62 S HA 1.020 5.492 4.470 0.003 0.000 0.275 62 S C -0.828 173.818 174.600 0.077 0.000 1.130 62 S CA -0.282 57.970 58.200 0.086 0.000 0.855 62 S CB 1.637 64.860 63.200 0.039 0.000 1.116 62 S HN 1.186 nan 8.310 nan 0.000 0.472 63 A N 0.360 123.219 122.820 0.066 0.000 2.594 63 A HA 0.956 5.278 4.320 0.003 0.000 0.291 63 A C -1.101 176.494 177.584 0.018 0.000 1.105 63 A CA -0.787 51.276 52.037 0.043 0.000 0.694 63 A CB 1.624 20.655 19.000 0.052 0.000 1.291 63 A HN 1.996 nan 8.150 nan 0.000 0.410 64 V N 0.348 120.256 119.914 -0.010 0.000 3.048 64 V HA 0.735 4.857 4.120 0.003 0.000 0.303 64 V C -1.795 174.248 176.094 -0.085 0.000 1.214 64 V CA -0.390 61.902 62.300 -0.013 0.000 0.984 64 V CB 2.175 34.017 31.823 0.032 0.000 1.054 64 V HN 1.146 nan 8.190 nan 0.000 0.430 65 V N 5.196 125.054 119.914 -0.092 0.000 2.577 65 V HA 0.844 4.965 4.120 0.003 0.000 0.303 65 V C -0.250 175.788 176.094 -0.094 0.000 1.042 65 V CA 0.121 62.319 62.300 -0.170 0.000 0.872 65 V CB 2.014 33.679 31.823 -0.263 0.000 0.998 65 V HN 1.194 nan 8.190 nan 0.000 0.423 66 S N 4.044 119.639 115.700 -0.176 0.000 2.595 66 S HA 0.884 5.356 4.470 0.003 0.000 0.281 66 S C -1.483 172.958 174.600 -0.264 0.000 1.117 66 S CA -0.790 57.353 58.200 -0.095 0.000 0.873 66 S CB 2.059 65.255 63.200 -0.007 0.000 1.108 66 S HN 0.412 nan 8.310 nan 0.000 0.477 67 Y N 0.626 120.952 120.300 0.044 0.000 2.602 67 Y HA 0.586 5.137 4.550 0.002 0.000 0.342 67 Y C 0.583 176.491 175.900 0.013 0.000 1.029 67 Y CA -0.812 57.298 58.100 0.017 0.000 1.080 67 Y CB 1.879 40.362 38.460 0.039 0.000 1.284 67 Y HN 0.889 nan 8.280 nan 0.000 0.485 68 S N 0.376 116.183 115.700 0.178 0.000 2.481 68 S HA 0.382 4.853 4.470 0.003 0.000 0.282 68 S C 0.976 175.633 174.600 0.095 0.000 1.243 68 S CA 0.076 58.337 58.200 0.101 0.000 1.078 68 S CB -0.017 63.226 63.200 0.071 0.000 0.916 68 S HN 1.488 nan 8.310 nan 0.000 0.495 69 G N 2.402 111.248 108.800 0.076 0.000 2.160 69 G HA2 -0.211 3.751 3.960 0.003 0.000 0.251 69 G HA3 -0.211 3.751 3.960 0.003 0.000 0.251 69 G C 0.039 174.979 174.900 0.068 0.000 1.008 69 G CA 0.144 45.279 45.100 0.059 0.000 0.724 69 G HN 1.042 nan 8.290 nan 0.000 0.514 70 S N -0.492 115.272 115.700 0.106 0.000 2.536 70 S HA 0.714 5.185 4.470 0.003 0.000 0.287 70 S C 0.378 175.057 174.600 0.132 0.000 1.101 70 S CA -0.142 58.130 58.200 0.119 0.000 0.950 70 S CB 1.861 65.159 63.200 0.164 0.000 1.056 70 S HN 0.568 nan 8.310 nan 0.000 0.481 71 S N 2.449 118.212 115.700 0.105 0.000 2.569 71 S HA 0.222 4.694 4.470 0.003 0.000 0.274 71 S C 0.568 175.244 174.600 0.127 0.000 1.353 71 S CA -0.468 57.789 58.200 0.095 0.000 1.023 71 S CB 0.244 63.487 63.200 0.071 0.000 0.876 71 S HN 0.805 nan 8.310 nan 0.000 0.540 72 S N 0.782 116.540 115.700 0.096 0.000 2.617 72 S HA 0.661 5.133 4.470 0.003 0.000 0.283 72 S C -0.083 174.575 174.600 0.096 0.000 1.189 72 S CA -0.941 57.316 58.200 0.095 0.000 1.036 72 S CB 1.249 64.485 63.200 0.060 0.000 1.014 72 S HN 0.795 nan 8.310 nan 0.000 0.522 73 T N -0.688 113.929 114.554 0.104 0.000 2.855 73 T HA 0.703 5.054 4.350 0.003 0.000 0.281 73 T C -0.339 174.399 174.700 0.063 0.000 1.007 73 T CA -0.554 61.608 62.100 0.103 0.000 1.009 73 T CB 1.277 70.244 68.868 0.165 0.000 0.983 73 T HN 0.588 nan 8.240 nan 0.000 0.455 74 T N 1.771 116.363 114.554 0.062 0.000 2.924 74 T HA 0.780 5.132 4.350 0.003 0.000 0.291 74 T C -1.118 173.622 174.700 0.066 0.000 1.045 74 T CA -0.683 61.448 62.100 0.051 0.000 1.015 74 T CB 1.799 70.692 68.868 0.043 0.000 1.103 74 T HN 0.862 nan 8.240 nan 0.000 0.496 75 V N 1.072 121.027 119.914 0.068 0.000 3.077 75 V HA 0.790 4.911 4.120 0.003 0.000 0.299 75 V C -1.454 174.701 176.094 0.101 0.000 1.276 75 V CA -0.268 62.087 62.300 0.092 0.000 0.993 75 V CB 2.466 34.350 31.823 0.102 0.000 1.076 75 V HN 1.013 nan 8.190 nan 0.000 0.434 76 S N 3.455 119.232 115.700 0.129 0.000 2.705 76 S HA 0.874 5.346 4.470 0.003 0.000 0.280 76 S C -1.872 172.878 174.600 0.251 0.000 1.174 76 S CA -0.576 57.713 58.200 0.149 0.000 0.823 76 S CB 2.080 65.334 63.200 0.090 0.000 1.162 76 S HN 1.208 nan 8.310 nan 0.000 0.487 77 Y N 0.985 121.324 120.300 0.066 0.000 2.243 77 Y HA 0.241 4.792 4.550 0.003 0.000 0.315 77 Y C -2.170 173.774 175.900 0.073 0.000 1.286 77 Y CA -0.683 57.457 58.100 0.066 0.000 1.230 77 Y CB 0.662 39.167 38.460 0.075 0.000 1.295 77 Y HN 0.605 nan 8.280 nan 0.000 0.401 78 D N 4.769 124.891 120.400 -0.463 0.000 2.371 78 D HA 0.463 5.105 4.640 0.003 0.000 0.256 78 D C -0.796 175.263 176.300 -0.401 0.000 1.193 78 D CA 0.718 54.529 54.000 -0.315 0.000 0.881 78 D CB 1.689 42.340 40.800 -0.248 0.000 1.143 78 D HN 0.404 nan 8.370 nan 0.000 0.473 79 V N 1.830 121.716 119.914 -0.047 0.000 3.147 79 V HA 0.302 4.424 4.120 0.003 0.000 0.299 79 V C -1.901 174.278 176.094 0.142 0.000 1.302 79 V CA -0.871 61.473 62.300 0.074 0.000 1.015 79 V CB 2.709 34.702 31.823 0.285 0.000 1.086 79 V HN 0.398 nan 8.190 nan 0.000 0.437 80 D N 4.290 124.737 120.400 0.079 0.000 2.479 80 D HA 0.364 5.005 4.640 0.003 0.000 0.247 80 D C 1.177 177.473 176.300 -0.007 0.000 1.119 80 D CA -0.266 53.767 54.000 0.055 0.000 0.922 80 D CB 0.779 41.562 40.800 -0.028 0.000 1.014 80 D HN 0.523 nan 8.370 nan 0.000 0.510 81 L N 2.153 123.354 121.223 -0.036 0.000 2.351 81 L HA -0.210 4.131 4.340 0.003 0.000 0.220 81 L C 1.315 178.113 176.870 -0.119 0.000 1.127 81 L CA 0.681 55.442 54.840 -0.131 0.000 0.786 81 L CB -0.411 41.442 42.059 -0.343 0.000 0.914 81 L HN 0.300 nan 8.230 nan 0.000 0.443 82 N N -0.131 118.442 118.700 -0.211 0.000 2.453 82 N HA -0.127 4.614 4.740 0.003 0.000 0.183 82 N C 1.374 176.793 175.510 -0.152 0.000 1.041 82 N CA 0.796 53.649 53.050 -0.328 0.000 0.900 82 N CB -0.306 37.726 38.487 -0.758 0.000 0.961 82 N HN 0.367 nan 8.380 nan 0.000 0.443 83 N N -0.601 118.041 118.700 -0.097 0.000 2.356 83 N HA 0.086 4.827 4.740 0.003 0.000 0.178 83 N C 1.300 176.807 175.510 -0.005 0.000 1.075 83 N CA 0.220 53.248 53.050 -0.037 0.000 0.889 83 N CB 0.544 39.016 38.487 -0.025 0.000 0.999 83 N HN 0.073 nan 8.380 nan 0.000 0.464 84 V N 0.536 120.445 119.914 -0.007 0.000 2.581 84 V HA 0.187 4.308 4.120 0.003 0.000 0.240 84 V C 1.048 177.155 176.094 0.022 0.000 1.054 84 V CA 0.652 62.962 62.300 0.016 0.000 1.076 84 V CB 0.142 31.978 31.823 0.021 0.000 0.748 84 V HN 0.013 nan 8.190 nan 0.000 0.474 85 L N 1.648 122.879 121.223 0.012 0.000 2.352 85 L HA 0.454 4.796 4.340 0.003 0.000 0.269 85 L C -2.324 174.580 176.870 0.058 0.000 1.034 85 L CA -1.809 53.050 54.840 0.032 0.000 0.806 85 L CB 1.239 43.307 42.059 0.016 0.000 1.244 85 L HN 0.077 nan 8.230 nan 0.000 0.447 86 P HA 0.168 nan 4.420 nan 0.000 0.278 86 P C -0.148 177.233 177.300 0.135 0.000 1.266 86 P CA -0.492 62.681 63.100 0.121 0.000 0.807 86 P CB 1.056 32.839 31.700 0.137 0.000 1.094 87 E N -0.004 120.291 120.200 0.158 0.000 2.070 87 E HA -0.171 4.180 4.350 0.003 0.000 0.197 87 E C -0.140 176.438 176.600 -0.036 0.000 1.004 87 E CA 1.629 58.062 56.400 0.055 0.000 0.805 87 E CB -0.109 29.645 29.700 0.090 0.000 0.744 87 E HN 0.483 nan 8.360 nan 0.000 0.451 88 W N 0.834 122.260 121.300 0.210 0.000 2.349 88 W HA 0.317 4.978 4.660 0.002 0.000 0.309 88 W C -0.038 176.544 176.519 0.105 0.000 1.083 88 W CA -0.733 56.724 57.345 0.186 0.000 1.224 88 W CB 1.084 30.628 29.460 0.140 0.000 1.256 88 W HN -0.179 nan 8.180 nan 0.000 0.461 89 V N 1.220 121.301 119.914 0.279 0.000 3.145 89 V HA 0.754 4.875 4.120 0.003 0.000 0.311 89 V C -1.038 175.129 176.094 0.120 0.000 1.238 89 V CA -1.756 60.631 62.300 0.145 0.000 1.066 89 V CB 2.147 33.995 31.823 0.042 0.000 1.144 89 V HN 0.526 nan 8.190 nan 0.000 0.465 90 R N 0.691 121.199 120.500 0.013 0.000 2.512 90 R HA 0.672 5.014 4.340 0.003 0.000 0.291 90 R C -0.926 175.255 176.300 -0.198 0.000 1.097 90 R CA -0.307 55.779 56.100 -0.023 0.000 0.940 90 R CB 1.971 32.269 30.300 -0.005 0.000 1.198 90 R HN 1.297 nan 8.270 nan 0.000 0.429 91 V N 1.178 120.943 119.914 -0.248 0.000 3.214 91 V HA 1.011 5.133 4.120 0.003 0.000 0.306 91 V C 0.318 176.169 176.094 -0.405 0.000 1.078 91 V CA 0.517 62.539 62.300 -0.463 0.000 1.077 91 V CB 1.243 32.786 31.823 -0.465 0.000 1.121 91 V HN 0.930 nan 8.190 nan 0.000 0.468 92 G N 0.746 109.123 108.800 -0.704 0.000 2.342 92 G HA2 0.541 4.503 3.960 0.003 0.000 0.297 92 G HA3 0.541 4.503 3.960 0.003 0.000 0.297 92 G C -1.916 172.496 174.900 -0.813 0.000 1.313 92 G CA -0.887 43.845 45.100 -0.612 0.000 0.830 92 G HN 0.920 nan 8.290 nan 0.000 0.506 93 L N 0.502 121.373 121.223 -0.588 0.000 2.388 93 L HA 0.814 5.155 4.340 0.003 0.000 0.264 93 L C 0.231 177.002 176.870 -0.166 0.000 0.998 93 L CA -0.865 53.678 54.840 -0.496 0.000 0.817 93 L CB 2.536 44.070 42.059 -0.876 0.000 1.338 93 L HN 0.938 nan 8.230 nan 0.000 0.414 94 S N 1.065 116.695 115.700 -0.115 0.000 2.661 94 S HA 1.011 5.483 4.470 0.003 0.000 0.285 94 S C -0.986 173.531 174.600 -0.138 0.000 1.138 94 S CA -0.324 57.812 58.200 -0.106 0.000 0.855 94 S CB 2.619 65.733 63.200 -0.143 0.000 1.136 94 S HN 1.010 nan 8.310 nan 0.000 0.484 95 A N 0.524 123.275 122.820 -0.114 0.000 2.601 95 A HA 0.939 5.260 4.320 0.003 0.000 0.291 95 A C -0.515 177.034 177.584 -0.058 0.000 1.075 95 A CA -0.317 51.671 52.037 -0.082 0.000 0.671 95 A CB 0.944 19.897 19.000 -0.078 0.000 1.277 95 A HN 2.063 nan 8.150 nan 0.000 0.417 96 T N -1.687 112.849 114.554 -0.030 0.000 2.769 96 T HA 0.853 5.205 4.350 0.003 0.000 0.306 96 T C -0.575 174.122 174.700 -0.005 0.000 1.400 96 T CA -0.068 62.018 62.100 -0.022 0.000 1.007 96 T CB 1.340 70.192 68.868 -0.027 0.000 1.392 96 T HN 1.980 nan 8.240 nan 0.000 0.500 97 T N -1.831 112.715 114.554 -0.014 0.000 2.900 97 T HA 0.858 5.209 4.350 0.003 0.000 0.303 97 T C 0.352 175.021 174.700 -0.051 0.000 1.142 97 T CA -0.259 61.830 62.100 -0.019 0.000 1.007 97 T CB 1.809 70.677 68.868 -0.000 0.000 1.156 97 T HN 1.186 nan 8.240 nan 0.000 0.490 98 G N 0.203 108.945 108.800 -0.097 0.000 3.259 98 G HA2 0.460 4.421 3.960 0.003 0.000 0.193 98 G HA3 0.460 4.421 3.960 0.003 0.000 0.193 98 G C 0.522 175.310 174.900 -0.186 0.000 1.457 98 G CA -0.257 44.759 45.100 -0.140 0.000 0.771 98 G HN 0.710 nan 8.290 nan 0.000 0.765 99 L N -0.571 120.452 121.223 -0.334 0.000 2.093 99 L HA 0.290 4.632 4.340 0.003 0.000 0.208 99 L C 0.514 177.171 176.870 -0.355 0.000 1.085 99 L CA 1.063 55.651 54.840 -0.420 0.000 0.755 99 L CB -0.429 41.209 42.059 -0.702 0.000 0.904 99 L HN 0.307 nan 8.230 nan 0.000 0.435 100 Y N 0.344 120.530 120.300 -0.190 0.000 2.545 100 Y HA 0.583 5.134 4.550 0.003 0.000 0.324 100 Y C 0.165 175.999 175.900 -0.110 0.000 1.220 100 Y CA -1.624 56.385 58.100 -0.153 0.000 1.290 100 Y CB 0.603 38.935 38.460 -0.213 0.000 1.355 100 Y HN -0.047 nan 8.280 nan 0.000 0.516 101 K N 0.140 120.615 120.400 0.124 0.000 2.555 101 K HA 0.584 4.905 4.320 0.003 0.000 0.279 101 K C -1.597 175.042 176.600 0.065 0.000 0.986 101 K CA -0.811 55.515 56.287 0.066 0.000 0.880 101 K CB 2.938 35.468 32.500 0.050 0.000 1.474 101 K HN 0.858 nan 8.250 nan 0.000 0.433 102 E N -0.614 119.624 120.200 0.064 0.000 2.445 102 E HA 0.357 4.709 4.350 0.003 0.000 0.279 102 E C -1.202 175.444 176.600 0.077 0.000 1.018 102 E CA -0.994 55.451 56.400 0.075 0.000 0.816 102 E CB 1.373 31.131 29.700 0.096 0.000 1.356 102 E HN 0.616 nan 8.360 nan 0.000 0.462 103 T N -0.692 113.915 114.554 0.088 0.000 2.780 103 T HA 0.371 4.722 4.350 0.003 0.000 0.294 103 T C -0.324 174.436 174.700 0.099 0.000 0.949 103 T CA -0.768 61.381 62.100 0.083 0.000 1.074 103 T CB 0.031 68.948 68.868 0.082 0.000 0.910 103 T HN 0.487 nan 8.240 nan 0.000 0.501 104 N N 2.238 120.975 118.700 0.061 0.000 3.194 104 N HA 0.239 4.981 4.740 0.003 0.000 0.271 104 N C -0.794 174.726 175.510 0.017 0.000 1.308 104 N CA -0.538 52.545 53.050 0.055 0.000 1.042 104 N CB 0.658 39.147 38.487 0.003 0.000 1.310 104 N HN 0.599 nan 8.380 nan 0.000 0.502 105 T N 1.336 115.934 114.554 0.075 0.000 2.729 105 T HA 0.291 4.643 4.350 0.003 0.000 0.296 105 T C 0.235 174.998 174.700 0.106 0.000 0.928 105 T CA -0.255 61.867 62.100 0.036 0.000 1.045 105 T CB 0.630 69.532 68.868 0.057 0.000 0.902 105 T HN 0.097 nan 8.240 nan 0.000 0.500 106 I N 4.387 124.964 120.570 0.011 0.000 2.304 106 I HA 0.183 4.354 4.170 0.003 0.000 0.291 106 I C 0.644 176.876 176.117 0.192 0.000 1.018 106 I CA -0.415 60.948 61.300 0.106 0.000 1.260 106 I CB 1.324 39.285 38.000 -0.066 0.000 1.390 106 I HN 0.480 nan 8.210 nan 0.000 0.475 107 L N 4.465 125.861 121.223 0.289 0.000 2.416 107 L HA 0.244 4.586 4.340 0.003 0.000 0.216 107 L C 0.829 177.942 176.870 0.405 0.000 1.098 107 L CA 0.630 55.656 54.840 0.310 0.000 0.840 107 L CB -0.616 41.558 42.059 0.192 0.000 0.981 107 L HN 0.772 nan 8.230 nan 0.000 0.462 108 S N -2.845 113.129 115.700 0.457 0.000 2.611 108 S HA 0.591 5.062 4.470 0.003 0.000 0.268 108 S C -2.203 172.765 174.600 0.613 0.000 1.156 108 S CA -0.712 57.720 58.200 0.387 0.000 0.817 108 S CB 1.753 65.041 63.200 0.147 0.000 1.122 108 S HN 0.067 nan 8.310 nan 0.000 0.466 109 W N 1.160 122.647 121.300 0.311 0.000 4.071 109 W HA 0.649 5.311 4.660 0.002 0.000 0.274 109 W C -1.647 175.141 176.519 0.447 0.000 1.278 109 W CA -0.117 57.496 57.345 0.447 0.000 1.258 109 W CB 1.043 30.858 29.460 0.592 0.000 1.236 109 W HN 1.175 nan 8.180 nan 0.000 0.530 110 S N 5.177 121.074 115.700 0.329 0.000 2.595 110 S HA 0.918 5.390 4.470 0.003 0.000 0.281 110 S C -2.004 172.506 174.600 -0.151 0.000 1.117 110 S CA -0.396 57.814 58.200 0.018 0.000 0.873 110 S CB 1.364 64.609 63.200 0.076 0.000 1.108 110 S HN 0.783 nan 8.310 nan 0.000 0.477 111 F N 1.138 120.667 119.950 -0.702 0.000 2.672 111 F HA 0.623 5.152 4.527 0.002 0.000 0.311 111 F C -1.335 174.103 175.800 -0.603 0.000 1.113 111 F CA -0.011 57.565 58.000 -0.706 0.000 0.996 111 F CB 1.721 40.044 39.000 -1.128 0.000 1.286 111 F HN 0.601 nan 8.300 nan 0.000 0.441 112 T N 3.075 116.843 114.554 -1.309 0.000 2.933 112 T HA 0.644 4.996 4.350 0.003 0.000 0.305 112 T C -1.466 172.678 174.700 -0.926 0.000 1.092 112 T CA -0.833 60.728 62.100 -0.898 0.000 1.008 112 T CB 1.687 70.145 68.868 -0.683 0.000 1.102 112 T HN 0.737 nan 8.240 nan 0.000 0.469 113 S N 1.867 117.296 115.700 -0.450 0.000 2.546 113 S HA 0.842 5.313 4.470 0.003 0.000 0.274 113 S C -1.730 172.845 174.600 -0.042 0.000 1.121 113 S CA -0.837 57.266 58.200 -0.161 0.000 0.887 113 S CB 1.678 64.910 63.200 0.053 0.000 1.094 113 S HN 0.487 nan 8.310 nan 0.000 0.474 114 K N 1.288 121.696 120.400 0.013 0.000 2.435 114 K HA 0.743 5.064 4.320 0.003 0.000 0.251 114 K C -1.732 174.889 176.600 0.034 0.000 0.954 114 K CA -0.502 55.790 56.287 0.010 0.000 0.820 114 K CB 1.820 34.312 32.500 -0.015 0.000 1.292 114 K HN 0.495 nan 8.250 nan 0.000 0.436 115 L N 2.354 123.581 121.223 0.006 0.000 2.481 115 L HA 0.379 4.721 4.340 0.003 0.000 0.255 115 L C -0.898 175.947 176.870 -0.041 0.000 1.192 115 L CA -0.199 54.623 54.840 -0.031 0.000 0.924 115 L CB 0.627 42.645 42.059 -0.069 0.000 1.179 115 L HN 0.486 nan 8.230 nan 0.000 0.491 116 K N 0.385 120.770 120.400 -0.025 0.000 2.187 116 K HA 0.691 5.012 4.320 0.003 0.000 0.247 116 K C 0.406 176.979 176.600 -0.046 0.000 1.019 116 K CA 0.388 56.658 56.287 -0.027 0.000 0.893 116 K CB 0.725 33.217 32.500 -0.014 0.000 1.025 116 K HN 0.627 nan 8.250 nan 0.000 0.500 117 T N -2.780 111.753 114.554 -0.035 0.000 2.627 117 T HA 0.177 4.528 4.350 0.003 0.000 0.294 117 T C -0.738 173.948 174.700 -0.023 0.000 1.230 117 T CA -1.015 61.062 62.100 -0.039 0.000 1.084 117 T CB 0.162 69.002 68.868 -0.046 0.000 1.693 117 T HN 0.371 nan 8.240 nan 0.000 0.465 118 N N 2.050 120.737 118.700 -0.021 0.000 2.671 118 N HA 0.467 5.209 4.740 0.003 0.000 0.274 118 N C -0.285 175.218 175.510 -0.012 0.000 1.188 118 N CA 0.441 53.483 53.050 -0.014 0.000 1.065 118 N CB 0.202 38.682 38.487 -0.012 0.000 1.415 118 N HN 0.780 nan 8.380 nan 0.000 0.511 119 S N 0.814 116.507 115.700 -0.012 0.000 2.608 119 S HA -0.036 4.436 4.470 0.003 0.000 0.278 119 S C -1.623 172.970 174.600 -0.013 0.000 0.858 119 S CA -0.840 57.354 58.200 -0.011 0.000 1.162 119 S CB -0.385 62.809 63.200 -0.009 0.000 1.452 119 S HN 0.237 nan 8.310 nan 0.000 0.446 120 I N 2.867 123.430 120.570 -0.012 0.000 2.234 120 I HA 0.784 4.956 4.170 0.003 0.000 0.287 120 I C -0.004 176.106 176.117 -0.011 0.000 1.131 120 I CA 0.353 61.645 61.300 -0.014 0.000 1.335 120 I CB -0.361 37.630 38.000 -0.015 0.000 1.511 120 I HN 1.031 nan 8.210 nan 0.000 0.588 121 A N 5.352 128.166 122.820 -0.011 0.000 2.686 121 A HA 0.311 4.633 4.320 0.003 0.000 0.299 121 A C -1.059 176.520 177.584 -0.008 0.000 1.151 121 A CA -0.756 51.276 52.037 -0.007 0.000 0.851 121 A CB 0.153 19.150 19.000 -0.004 0.000 1.448 121 A HN 0.504 nan 8.150 nan 0.000 0.404 122 D N 3.096 123.492 120.400 -0.008 0.000 2.368 122 D HA 0.204 4.845 4.640 0.003 0.000 0.268 122 D C 1.510 177.809 176.300 -0.001 0.000 1.298 122 D CA 0.603 54.598 54.000 -0.009 0.000 0.938 122 D CB 1.232 42.027 40.800 -0.008 0.000 1.101 122 D HN 0.630 nan 8.370 nan 0.000 0.509 123 A N 3.606 126.421 122.820 -0.008 0.000 2.159 123 A HA -0.231 4.091 4.320 0.003 0.000 0.222 123 A C 1.010 178.608 177.584 0.024 0.000 1.163 123 A CA 1.312 53.349 52.037 0.001 0.000 0.664 123 A CB -0.165 18.824 19.000 -0.017 0.000 0.803 123 A HN 0.645 nan 8.150 nan 0.000 0.470 124 N N -2.334 116.382 118.700 0.026 0.000 2.710 124 N HA 0.460 5.202 4.740 0.003 0.000 0.257 124 N C -1.884 173.654 175.510 0.046 0.000 1.327 124 N CA 0.275 53.357 53.050 0.054 0.000 0.861 124 N CB 1.894 40.427 38.487 0.077 0.000 1.532 124 N HN 0.081 nan 8.380 nan 0.000 0.499 125 S N 1.056 116.796 115.700 0.067 0.000 2.543 125 S HA 0.710 5.181 4.470 0.003 0.000 0.274 125 S C -2.235 172.422 174.600 0.095 0.000 1.149 125 S CA -0.562 57.671 58.200 0.055 0.000 0.866 125 S CB 0.951 64.172 63.200 0.035 0.000 1.111 125 S HN 0.515 nan 8.310 nan 0.000 0.457 126 L N 3.685 124.963 121.223 0.092 0.000 2.505 126 L HA 0.843 5.184 4.340 0.003 0.000 0.259 126 L C -1.712 175.226 176.870 0.112 0.000 0.952 126 L CA -0.078 54.853 54.840 0.153 0.000 0.840 126 L CB 2.242 44.450 42.059 0.249 0.000 1.358 126 L HN 0.955 nan 8.230 nan 0.000 0.409 127 H N 3.641 122.693 119.070 -0.031 0.000 3.029 127 H HA 0.698 5.256 4.556 0.003 0.000 0.358 127 H C -1.997 173.268 175.328 -0.104 0.000 1.129 127 H CA -0.896 55.057 56.048 -0.159 0.000 1.230 127 H CB 1.441 31.121 29.762 -0.137 0.000 1.827 127 H HN 0.561 nan 8.280 nan 0.000 0.530 128 F N 1.251 121.160 119.950 -0.069 0.000 2.613 128 F HA 0.769 5.297 4.527 0.003 0.000 0.310 128 F C -1.221 174.262 175.800 -0.529 0.000 1.085 128 F CA -0.920 56.746 58.000 -0.557 0.000 0.945 128 F CB 1.689 40.237 39.000 -0.754 0.000 1.298 128 F HN 0.474 nan 8.300 nan 0.000 0.455 129 S N 1.401 116.867 115.700 -0.390 0.000 2.536 129 S HA 0.829 5.300 4.470 0.003 0.000 0.271 129 S C -2.135 172.148 174.600 -0.529 0.000 1.134 129 S CA -0.460 57.583 58.200 -0.262 0.000 0.897 129 S CB 0.864 63.983 63.200 -0.136 0.000 1.094 129 S HN 0.555 nan 8.310 nan 0.000 0.473 130 F N 2.623 122.523 119.950 -0.083 0.000 2.562 130 F HA 0.431 4.959 4.527 0.002 0.000 0.319 130 F C 0.309 175.947 175.800 -0.271 0.000 1.154 130 F CA -0.501 57.362 58.000 -0.228 0.000 0.931 130 F CB 1.913 40.606 39.000 -0.512 0.000 1.198 130 F HN 0.710 nan 8.300 nan 0.000 0.444 131 H N 0.258 119.338 119.070 0.017 0.000 2.755 131 H HA 0.270 4.827 4.556 0.003 0.000 0.273 131 H C -0.179 175.158 175.328 0.016 0.000 1.055 131 H CA 0.237 56.309 56.048 0.040 0.000 1.191 131 H CB 0.801 30.585 29.762 0.038 0.000 1.536 131 H HN 0.516 nan 8.280 nan 0.000 0.529 132 Q N 0.075 119.883 119.800 0.012 0.000 2.545 132 Q HA 0.180 4.522 4.340 0.003 0.000 0.273 132 Q C -1.868 174.031 176.000 -0.168 0.000 0.975 132 Q CA -0.657 55.155 55.803 0.016 0.000 0.876 132 Q CB 1.293 30.085 28.738 0.090 0.000 1.472 132 Q HN 0.110 nan 8.270 nan 0.000 0.389 133 F N 1.019 121.046 119.950 0.128 0.000 2.420 133 F HA 0.390 4.919 4.527 0.002 0.000 0.342 133 F C 0.880 176.722 175.800 0.069 0.000 1.113 133 F CA -0.275 57.766 58.000 0.068 0.000 1.059 133 F CB 2.040 41.030 39.000 -0.017 0.000 1.128 133 F HN 0.416 nan 8.300 nan 0.000 0.475 134 S N 1.776 117.605 115.700 0.215 0.000 2.579 134 S HA 0.010 4.482 4.470 0.003 0.000 0.275 134 S C 1.186 175.871 174.600 0.143 0.000 1.345 134 S CA -0.591 57.701 58.200 0.152 0.000 1.031 134 S CB 0.775 64.053 63.200 0.130 0.000 0.892 134 S HN 0.663 nan 8.310 nan 0.000 0.529 135 Q N 1.947 121.813 119.800 0.110 0.000 2.291 135 Q HA -0.053 4.289 4.340 0.003 0.000 0.206 135 Q C 0.207 176.260 176.000 0.089 0.000 0.976 135 Q CA 1.102 56.964 55.803 0.099 0.000 0.875 135 Q CB -0.421 28.365 28.738 0.080 0.000 0.927 135 Q HN 0.700 nan 8.270 nan 0.000 0.450 136 N N 0.198 118.946 118.700 0.079 0.000 2.675 136 N HA 0.201 4.942 4.740 0.003 0.000 0.254 136 N C -2.894 172.653 175.510 0.062 0.000 1.224 136 N CA -1.332 51.756 53.050 0.063 0.000 0.777 136 N CB 1.299 39.813 38.487 0.044 0.000 1.256 136 N HN -0.239 nan 8.380 nan 0.000 0.531 137 P HA 0.148 nan 4.420 nan 0.000 0.269 137 P C 0.142 177.462 177.300 0.033 0.000 1.252 137 P CA -0.231 62.914 63.100 0.074 0.000 0.780 137 P CB 0.888 32.638 31.700 0.082 0.000 0.829 138 K N 2.176 122.576 120.400 -0.001 0.000 2.400 138 K HA -0.024 4.298 4.320 0.003 0.000 0.194 138 K C 0.605 177.096 176.600 -0.182 0.000 1.033 138 K CA 0.830 57.067 56.287 -0.084 0.000 1.021 138 K CB 0.213 32.651 32.500 -0.104 0.000 0.808 138 K HN 0.550 nan 8.250 nan 0.000 0.505 139 D N -0.402 119.948 120.400 -0.084 0.000 2.363 139 D HA 0.036 4.678 4.640 0.003 0.000 0.214 139 D C 0.591 176.865 176.300 -0.043 0.000 1.093 139 D CA -0.105 53.810 54.000 -0.142 0.000 0.837 139 D CB 0.071 40.832 40.800 -0.066 0.000 0.948 139 D HN -0.006 nan 8.370 nan 0.000 0.507 140 L N 0.157 121.415 121.223 0.058 0.000 2.322 140 L HA 0.515 4.857 4.340 0.003 0.000 0.269 140 L C -0.103 176.837 176.870 0.116 0.000 1.012 140 L CA -1.152 53.735 54.840 0.078 0.000 0.815 140 L CB 2.409 44.501 42.059 0.055 0.000 1.295 140 L HN -0.195 nan 8.230 nan 0.000 0.438 141 I N 3.090 123.695 120.570 0.058 0.000 2.464 141 I HA 0.280 4.452 4.170 0.003 0.000 0.277 141 I C -0.566 175.558 176.117 0.011 0.000 1.040 141 I CA -0.339 60.972 61.300 0.018 0.000 1.153 141 I CB 1.246 39.200 38.000 -0.076 0.000 1.274 141 I HN 0.308 nan 8.210 nan 0.000 0.469 142 L N 6.258 127.491 121.223 0.017 0.000 2.331 142 L HA 0.349 4.690 4.340 0.003 0.000 0.278 142 L C -0.033 176.838 176.870 0.002 0.000 1.106 142 L CA -0.105 54.737 54.840 0.004 0.000 0.824 142 L CB 0.906 42.974 42.059 0.015 0.000 1.142 142 L HN 0.568 nan 8.230 nan 0.000 0.443 143 Q N 1.276 121.072 119.800 -0.007 0.000 2.337 143 Q HA 0.558 4.900 4.340 0.003 0.000 0.266 143 Q C 0.498 176.491 176.000 -0.013 0.000 1.023 143 Q CA 0.363 56.159 55.803 -0.012 0.000 0.829 143 Q CB 2.252 30.981 28.738 -0.015 0.000 1.306 143 Q HN 0.811 nan 8.270 nan 0.000 0.449 144 G N 2.616 111.408 108.800 -0.013 0.000 2.543 144 G HA2 -0.305 3.657 3.960 0.003 0.000 0.286 144 G HA3 -0.305 3.657 3.960 0.003 0.000 0.286 144 G C -0.060 174.846 174.900 0.011 0.000 1.153 144 G CA 0.300 45.393 45.100 -0.011 0.000 0.968 144 G HN 0.713 nan 8.290 nan 0.000 0.544 145 D N 2.164 122.580 120.400 0.027 0.000 2.363 145 D HA 0.513 5.154 4.640 0.003 0.000 0.214 145 D C 1.313 177.722 176.300 0.181 0.000 1.093 145 D CA 0.793 54.839 54.000 0.076 0.000 0.837 145 D CB 0.118 40.958 40.800 0.066 0.000 0.948 145 D HN 0.839 nan 8.370 nan 0.000 0.507 146 A N 1.014 123.893 122.820 0.099 0.000 2.483 146 A HA 0.466 4.788 4.320 0.003 0.000 0.238 146 A C -0.085 177.617 177.584 0.196 0.000 1.070 146 A CA 0.079 52.152 52.037 0.060 0.000 0.770 146 A CB -0.175 18.795 19.000 -0.051 0.000 1.008 146 A HN 0.221 nan 8.150 nan 0.000 0.497 147 F N -1.379 118.520 119.950 -0.086 0.000 2.746 147 F HA 0.560 5.089 4.527 0.002 0.000 0.311 147 F C -0.394 175.355 175.800 -0.085 0.000 1.135 147 F CA -0.506 57.453 58.000 -0.067 0.000 0.954 147 F CB 0.606 39.583 39.000 -0.039 0.000 1.276 147 F HN 0.587 nan 8.300 nan 0.000 0.440 148 T N 0.615 115.132 114.554 -0.061 0.000 2.799 148 T HA 0.534 4.885 4.350 0.003 0.000 0.286 148 T C -0.575 174.168 174.700 0.072 0.000 0.973 148 T CA -0.527 61.503 62.100 -0.116 0.000 1.035 148 T CB 1.267 70.147 68.868 0.020 0.000 0.932 148 T HN 0.800 nan 8.240 nan 0.000 0.469 149 D N 1.489 121.887 120.400 -0.004 0.000 2.466 149 D HA 0.206 4.847 4.640 0.003 0.000 0.262 149 D C 1.500 177.880 176.300 0.132 0.000 1.177 149 D CA -0.632 53.466 54.000 0.163 0.000 1.035 149 D CB 0.389 41.278 40.800 0.148 0.000 1.105 149 D HN 0.424 nan 8.370 nan 0.000 0.551 150 S N -0.667 115.113 115.700 0.134 0.000 2.402 150 S HA -0.221 4.251 4.470 0.003 0.000 0.233 150 S C 0.787 175.444 174.600 0.094 0.000 1.030 150 S CA 1.197 59.459 58.200 0.103 0.000 1.003 150 S CB -0.440 62.814 63.200 0.089 0.000 0.813 150 S HN 0.548 nan 8.310 nan 0.000 0.477 151 D N 1.297 121.754 120.400 0.094 0.000 2.319 151 D HA 0.285 4.927 4.640 0.003 0.000 0.230 151 D C 1.349 177.718 176.300 0.115 0.000 1.094 151 D CA 0.659 54.715 54.000 0.093 0.000 0.856 151 D CB -0.193 40.658 40.800 0.085 0.000 0.915 151 D HN 0.590 nan 8.370 nan 0.000 0.517 152 G N 1.215 110.094 108.800 0.131 0.000 2.160 152 G HA2 -0.273 3.689 3.960 0.003 0.000 0.251 152 G HA3 -0.273 3.689 3.960 0.003 0.000 0.251 152 G C 0.148 175.213 174.900 0.273 0.000 1.008 152 G CA -0.278 44.935 45.100 0.189 0.000 0.724 152 G HN 0.209 nan 8.290 nan 0.000 0.514 153 N N -0.504 118.294 118.700 0.164 0.000 2.487 153 N HA 0.604 5.346 4.740 0.003 0.000 0.292 153 N C -0.182 175.254 175.510 -0.124 0.000 1.108 153 N CA -0.645 52.477 53.050 0.119 0.000 0.956 153 N CB 1.675 40.189 38.487 0.045 0.000 1.176 153 N HN 0.279 nan 8.380 nan 0.000 0.484 154 L N 1.581 122.569 121.223 -0.391 0.000 2.275 154 L HA 0.355 4.696 4.340 0.003 0.000 0.288 154 L C -0.426 176.131 176.870 -0.522 0.000 1.046 154 L CA -0.066 54.344 54.840 -0.718 0.000 0.805 154 L CB 0.546 41.807 42.059 -1.329 0.000 1.193 154 L HN 0.345 nan 8.230 nan 0.000 0.426 155 E N 6.351 126.147 120.200 -0.673 0.000 2.141 155 E HA 0.200 4.552 4.350 0.003 0.000 0.259 155 E C 0.619 176.941 176.600 -0.463 0.000 0.883 155 E CA -0.223 55.803 56.400 -0.623 0.000 0.744 155 E CB 1.581 30.626 29.700 -1.092 0.000 1.150 155 E HN 0.748 nan 8.360 nan 0.000 0.420 156 L N 1.171 122.238 121.223 -0.260 0.000 2.156 156 L HA -0.051 4.290 4.340 0.003 0.000 0.208 156 L C 1.284 178.121 176.870 -0.054 0.000 1.095 156 L CA 1.069 55.812 54.840 -0.162 0.000 0.770 156 L CB -0.204 41.759 42.059 -0.161 0.000 0.914 156 L HN 0.375 nan 8.230 nan 0.000 0.439 157 T N -3.258 111.286 114.554 -0.016 0.000 2.908 157 T HA 0.323 4.675 4.350 0.003 0.000 0.290 157 T C -0.283 174.503 174.700 0.142 0.000 1.034 157 T CA -0.981 61.150 62.100 0.051 0.000 1.010 157 T CB 2.055 70.936 68.868 0.022 0.000 1.068 157 T HN -0.113 nan 8.240 nan 0.000 0.481 158 K N 0.744 121.231 120.400 0.145 0.000 2.543 158 K HA 0.273 4.595 4.320 0.003 0.000 0.279 158 K C -0.600 176.089 176.600 0.149 0.000 1.001 158 K CA 0.121 56.501 56.287 0.154 0.000 1.088 158 K CB 0.140 32.674 32.500 0.056 0.000 0.863 158 K HN 0.511 nan 8.250 nan 0.000 0.488 159 V N 2.907 122.938 119.914 0.195 0.000 2.888 159 V HA 0.390 4.511 4.120 0.003 0.000 0.309 159 V C -0.487 175.671 176.094 0.106 0.000 1.114 159 V CA -0.457 61.937 62.300 0.157 0.000 0.940 159 V CB 2.195 34.139 31.823 0.202 0.000 1.021 159 V HN 0.971 nan 8.190 nan 0.000 0.426 160 S N 3.557 119.296 115.700 0.065 0.000 2.713 160 S HA 0.401 4.872 4.470 0.003 0.000 0.277 160 S C 1.532 176.156 174.600 0.041 0.000 1.168 160 S CA 0.191 58.409 58.200 0.030 0.000 0.994 160 S CB 1.297 64.508 63.200 0.019 0.000 1.054 160 S HN 1.719 nan 8.310 nan 0.000 0.555 161 S N 1.645 117.357 115.700 0.020 0.000 2.369 161 S HA -0.235 4.237 4.470 0.003 0.000 0.225 161 S C 2.034 176.656 174.600 0.036 0.000 1.043 161 S CA 1.860 60.075 58.200 0.025 0.000 1.074 161 S CB -1.888 61.319 63.200 0.012 0.000 0.962 161 S HN 1.213 nan 8.310 nan 0.000 0.433 162 S N 1.079 116.798 115.700 0.031 0.000 2.469 162 S HA 0.276 4.747 4.470 0.003 0.000 0.238 162 S C 1.722 176.348 174.600 0.042 0.000 0.998 162 S CA 0.831 59.051 58.200 0.033 0.000 0.957 162 S CB -0.989 62.226 63.200 0.026 0.000 0.764 162 S HN 1.753 nan 8.310 nan 0.000 0.514 163 G N 0.756 109.588 108.800 0.053 0.000 2.148 163 G HA2 -0.147 3.814 3.960 0.003 0.000 0.203 163 G HA3 -0.147 3.814 3.960 0.003 0.000 0.203 163 G C -0.654 174.282 174.900 0.061 0.000 0.993 163 G CA -0.092 45.047 45.100 0.065 0.000 0.661 163 G HN 0.506 nan 8.290 nan 0.000 0.518 164 D N 2.215 122.646 120.400 0.052 0.000 2.277 164 D HA 0.394 5.036 4.640 0.003 0.000 0.249 164 D C -1.755 174.577 176.300 0.053 0.000 1.134 164 D CA -0.915 53.112 54.000 0.046 0.000 0.863 164 D CB 1.850 42.671 40.800 0.035 0.000 1.143 164 D HN 0.215 nan 8.370 nan 0.000 0.458 165 P HA 0.030 nan 4.420 nan 0.000 0.270 165 P C -0.633 176.696 177.300 0.047 0.000 1.223 165 P CA -0.197 62.939 63.100 0.060 0.000 0.785 165 P CB 1.207 32.942 31.700 0.059 0.000 0.923 166 Q N 0.024 119.851 119.800 0.045 0.000 2.345 166 Q HA 0.553 4.894 4.340 0.003 0.000 0.268 166 Q C 0.510 176.522 176.000 0.021 0.000 1.054 166 Q CA -0.910 54.911 55.803 0.029 0.000 0.835 166 Q CB 1.970 30.721 28.738 0.022 0.000 1.339 166 Q HN 0.527 nan 8.270 nan 0.000 0.447 167 G N 1.044 109.851 108.800 0.011 0.000 2.572 167 G HA2 0.096 4.058 3.960 0.003 0.000 0.261 167 G HA3 0.096 4.058 3.960 0.003 0.000 0.261 167 G C 0.101 174.990 174.900 -0.018 0.000 1.197 167 G CA -0.242 44.855 45.100 -0.006 0.000 0.870 167 G HN 0.862 nan 8.290 nan 0.000 0.548 168 N N -1.408 117.272 118.700 -0.035 0.000 2.754 168 N HA -0.182 4.560 4.740 0.003 0.000 0.248 168 N C -0.012 175.483 175.510 -0.024 0.000 1.093 168 N CA 1.278 54.305 53.050 -0.037 0.000 0.699 168 N CB -1.039 37.425 38.487 -0.038 0.000 1.016 168 N HN 0.534 nan 8.380 nan 0.000 0.552 169 S N -0.448 115.243 115.700 -0.016 0.000 2.549 169 S HA 0.769 5.241 4.470 0.003 0.000 0.297 169 S C -0.120 174.471 174.600 -0.015 0.000 1.115 169 S CA -0.468 57.728 58.200 -0.007 0.000 1.059 169 S CB 1.930 65.139 63.200 0.015 0.000 1.046 169 S HN 0.073 nan 8.310 nan 0.000 0.506 170 V N 1.906 121.809 119.914 -0.018 0.000 2.925 170 V HA 0.950 5.072 4.120 0.003 0.000 0.311 170 V C 0.300 176.377 176.094 -0.028 0.000 1.104 170 V CA -0.464 61.815 62.300 -0.035 0.000 0.954 170 V CB 1.747 33.542 31.823 -0.047 0.000 1.022 170 V HN 1.114 nan 8.190 nan 0.000 0.427 171 G N 2.659 111.431 108.800 -0.046 0.000 2.691 171 G HA2 0.700 4.661 3.960 0.003 0.000 0.298 171 G HA3 0.700 4.661 3.960 0.003 0.000 0.298 171 G C -1.641 173.218 174.900 -0.068 0.000 1.471 171 G CA -0.814 44.261 45.100 -0.042 0.000 0.912 171 G HN 0.623 nan 8.290 nan 0.000 0.553 172 R N -0.427 120.039 120.500 -0.055 0.000 2.855 172 R HA 0.878 5.219 4.340 0.003 0.000 0.266 172 R C -0.901 175.368 176.300 -0.052 0.000 1.034 172 R CA -0.857 55.219 56.100 -0.041 0.000 0.944 172 R CB 2.617 32.932 30.300 0.024 0.000 1.219 172 R HN 1.019 nan 8.270 nan 0.000 0.474 173 A N 1.776 124.555 122.820 -0.067 0.000 2.476 173 A HA 0.519 4.840 4.320 0.003 0.000 0.280 173 A C -1.624 175.962 177.584 0.003 0.000 1.081 173 A CA -0.568 51.436 52.037 -0.055 0.000 0.753 173 A CB 0.705 19.626 19.000 -0.132 0.000 1.248 173 A HN 0.290 nan 8.150 nan 0.000 0.424 174 L N 2.085 123.337 121.223 0.048 0.000 2.334 174 L HA 0.603 4.945 4.340 0.003 0.000 0.275 174 L C 0.110 177.089 176.870 0.181 0.000 1.036 174 L CA -0.500 54.382 54.840 0.071 0.000 0.807 174 L CB 0.750 42.798 42.059 -0.019 0.000 1.231 174 L HN 0.683 nan 8.230 nan 0.000 0.438 175 F N 0.790 120.797 119.950 0.094 0.000 2.450 175 F HA 0.034 4.562 4.527 0.002 0.000 0.339 175 F C 0.991 176.796 175.800 0.009 0.000 1.146 175 F CA 0.163 58.135 58.000 -0.046 0.000 1.267 175 F CB 0.484 39.362 39.000 -0.202 0.000 1.178 175 F HN 0.495 nan 8.300 nan 0.000 0.585 176 Y N 3.204 122.914 120.300 -0.984 0.000 2.220 176 Y HA 0.205 4.757 4.550 0.003 0.000 0.291 176 Y C 1.142 176.791 175.900 -0.418 0.000 1.129 176 Y CA 1.248 58.974 58.100 -0.622 0.000 1.161 176 Y CB -0.458 37.648 38.460 -0.589 0.000 0.997 176 Y HN 0.555 nan 8.280 nan 0.000 0.522 177 A N 2.782 125.410 122.820 -0.320 0.000 2.354 177 A HA 0.308 4.630 4.320 0.003 0.000 0.281 177 A C -2.354 175.404 177.584 0.289 0.000 1.174 177 A CA -1.521 50.599 52.037 0.138 0.000 0.828 177 A CB -0.688 18.521 19.000 0.347 0.000 1.099 177 A HN 0.185 nan 8.150 nan 0.000 0.516 178 P HA 0.160 nan 4.420 nan 0.000 0.266 178 P C -0.426 177.173 177.300 0.499 0.000 1.195 178 P CA 0.142 63.417 63.100 0.292 0.000 0.768 178 P CB 0.726 32.555 31.700 0.215 0.000 0.838 179 V N 3.280 123.450 119.914 0.427 0.000 2.532 179 V HA 0.182 4.303 4.120 0.003 0.000 0.295 179 V C 0.718 176.942 176.094 0.218 0.000 1.041 179 V CA -0.557 61.960 62.300 0.361 0.000 0.926 179 V CB 0.892 32.872 31.823 0.261 0.000 0.992 179 V HN 0.618 nan 8.190 nan 0.000 0.457 180 H N 3.633 122.551 119.070 -0.254 0.000 2.787 180 H HA 0.344 4.901 4.556 0.003 0.000 0.275 180 H C 0.776 175.925 175.328 -0.298 0.000 1.183 180 H CA -0.362 55.179 56.048 -0.844 0.000 1.290 180 H CB 1.023 30.097 29.762 -1.147 0.000 1.438 180 H HN 0.723 nan 8.280 nan 0.000 0.487 181 I N 5.108 125.585 120.570 -0.155 0.000 2.928 181 I HA -0.025 4.146 4.170 0.003 0.000 0.266 181 I C -0.109 176.066 176.117 0.097 0.000 1.234 181 I CA 0.477 61.788 61.300 0.019 0.000 1.483 181 I CB 0.242 38.283 38.000 0.069 0.000 1.097 181 I HN 0.529 nan 8.210 nan 0.000 0.455 182 W N 0.631 121.712 121.300 -0.366 0.000 3.275 182 W HA 0.335 4.996 4.660 0.003 0.000 0.306 182 W C -2.033 174.192 176.519 -0.490 0.000 1.259 182 W CA -0.645 56.521 57.345 -0.299 0.000 1.194 182 W CB 1.068 30.461 29.460 -0.111 0.000 1.375 182 W HN -0.256 nan 8.180 nan 0.000 0.564 183 E N 3.276 122.614 120.200 -1.437 0.000 2.331 183 E HA 0.148 4.500 4.350 0.003 0.000 0.275 183 E C 0.854 176.730 176.600 -1.206 0.000 0.895 183 E CA -0.295 55.503 56.400 -1.004 0.000 0.753 183 E CB 2.305 31.620 29.700 -0.642 0.000 1.216 183 E HN 0.519 nan 8.360 nan 0.000 0.434 184 K N 0.911 121.047 120.400 -0.441 0.000 2.089 184 K HA -0.177 4.144 4.320 0.003 0.000 0.210 184 K C 1.157 177.645 176.600 -0.187 0.000 1.048 184 K CA 2.321 58.542 56.287 -0.110 0.000 0.926 184 K CB -0.273 32.243 32.500 0.026 0.000 0.714 184 K HN 0.290 nan 8.250 nan 0.000 0.448 185 S N 0.124 115.670 115.700 -0.256 0.000 2.671 185 S HA 0.374 4.846 4.470 0.003 0.000 0.220 185 S C 0.574 175.003 174.600 -0.285 0.000 0.951 185 S CA -0.458 57.629 58.200 -0.188 0.000 0.932 185 S CB 0.137 63.270 63.200 -0.111 0.000 0.777 185 S HN 0.468 nan 8.310 nan 0.000 0.508 186 A N 0.735 123.195 122.820 -0.599 0.000 2.340 186 A HA 0.642 4.963 4.320 0.003 0.000 0.268 186 A C 1.046 178.463 177.584 -0.278 0.000 1.100 186 A CA -0.598 51.084 52.037 -0.593 0.000 0.803 186 A CB 0.608 18.983 19.000 -1.042 0.000 1.043 186 A HN 0.210 nan 8.150 nan 0.000 0.488 187 V N 1.609 121.469 119.914 -0.090 0.000 2.575 187 V HA 0.066 4.188 4.120 0.003 0.000 0.242 187 V C 0.354 176.535 176.094 0.144 0.000 1.045 187 V CA 1.198 63.527 62.300 0.049 0.000 1.065 187 V CB 0.065 31.897 31.823 0.014 0.000 0.717 187 V HN 0.623 nan 8.190 nan 0.000 0.467 188 V N -1.111 118.876 119.914 0.121 0.000 3.114 188 V HA 0.908 5.030 4.120 0.003 0.000 0.308 188 V C -0.813 175.402 176.094 0.202 0.000 1.168 188 V CA -0.438 61.957 62.300 0.159 0.000 1.015 188 V CB 1.761 33.614 31.823 0.049 0.000 1.050 188 V HN 0.200 nan 8.190 nan 0.000 0.433 189 A N 1.547 124.517 122.820 0.250 0.000 2.427 189 A HA 0.920 5.242 4.320 0.003 0.000 0.298 189 A C -0.598 177.106 177.584 0.199 0.000 1.036 189 A CA -0.380 51.826 52.037 0.281 0.000 0.701 189 A CB 1.847 21.171 19.000 0.541 0.000 1.250 189 A HN 0.803 nan 8.150 nan 0.000 0.412 190 S N 0.332 116.127 115.700 0.159 0.000 2.704 190 S HA 0.979 5.450 4.470 0.003 0.000 0.296 190 S C -1.061 173.668 174.600 0.214 0.000 1.138 190 S CA -0.485 57.761 58.200 0.076 0.000 0.875 190 S CB 1.655 64.825 63.200 -0.050 0.000 1.151 190 S HN 1.785 nan 8.310 nan 0.000 0.500 191 F N -0.829 119.111 119.950 -0.017 0.000 2.686 191 F HA 0.694 5.223 4.527 0.003 0.000 0.315 191 F C -2.414 173.293 175.800 -0.155 0.000 1.088 191 F CA -0.876 57.020 58.000 -0.173 0.000 1.034 191 F CB 0.297 39.284 39.000 -0.023 0.000 1.280 191 F HN 0.454 nan 8.300 nan 0.000 0.463 192 D N 2.018 122.350 120.400 -0.113 0.000 2.601 192 D HA 0.881 5.523 4.640 0.003 0.000 0.230 192 D C -1.206 175.047 176.300 -0.079 0.000 1.106 192 D CA -0.501 53.435 54.000 -0.107 0.000 0.873 192 D CB 2.268 42.960 40.800 -0.179 0.000 1.515 192 D HN 0.976 nan 8.370 nan 0.000 0.468 193 A N 0.570 123.398 122.820 0.014 0.000 2.594 193 A HA 0.851 5.172 4.320 0.003 0.000 0.295 193 A C -1.089 176.545 177.584 0.083 0.000 1.071 193 A CA -0.570 51.507 52.037 0.066 0.000 0.685 193 A CB 1.883 20.877 19.000 -0.009 0.000 1.285 193 A HN 0.384 nan 8.150 nan 0.000 0.405 194 T N 0.896 115.576 114.554 0.211 0.000 2.894 194 T HA 0.779 5.131 4.350 0.003 0.000 0.309 194 T C -1.246 173.689 174.700 0.390 0.000 1.208 194 T CA -0.196 61.989 62.100 0.141 0.000 1.016 194 T CB 1.239 70.185 68.868 0.130 0.000 1.192 194 T HN 1.521 nan 8.240 nan 0.000 0.491 195 F N -1.251 118.751 119.950 0.087 0.000 2.678 195 F HA 0.785 5.314 4.527 0.002 0.000 0.308 195 F C -1.094 174.778 175.800 0.120 0.000 1.118 195 F CA -0.824 57.285 58.000 0.180 0.000 0.959 195 F CB 1.082 40.155 39.000 0.122 0.000 1.305 195 F HN 0.439 nan 8.300 nan 0.000 0.443 196 T N 3.146 117.923 114.554 0.372 0.000 2.885 196 T HA 0.800 5.152 4.350 0.003 0.000 0.285 196 T C -1.365 173.534 174.700 0.332 0.000 1.019 196 T CA -0.454 61.742 62.100 0.160 0.000 1.010 196 T CB 1.497 70.415 68.868 0.083 0.000 1.022 196 T HN 0.724 nan 8.240 nan 0.000 0.466 197 F N 1.199 121.225 119.950 0.126 0.000 2.686 197 F HA 0.873 5.402 4.527 0.003 0.000 0.311 197 F C -2.232 173.655 175.800 0.145 0.000 1.128 197 F CA -1.609 56.487 58.000 0.160 0.000 0.946 197 F CB 1.173 40.303 39.000 0.216 0.000 1.336 197 F HN 0.441 nan 8.300 nan 0.000 0.457 198 L N 2.904 124.289 121.223 0.271 0.000 2.441 198 L HA 0.695 5.036 4.340 0.003 0.000 0.270 198 L C -1.777 175.273 176.870 0.300 0.000 0.973 198 L CA -0.447 54.509 54.840 0.194 0.000 0.842 198 L CB 1.655 43.780 42.059 0.111 0.000 1.239 198 L HN 0.710 nan 8.230 nan 0.000 0.406 199 I N 5.201 125.983 120.570 0.354 0.000 2.389 199 I HA 0.464 4.636 4.170 0.003 0.000 0.288 199 I C -0.465 175.764 176.117 0.187 0.000 0.999 199 I CA -0.535 60.944 61.300 0.299 0.000 1.129 199 I CB 1.362 39.603 38.000 0.402 0.000 1.288 199 I HN 0.501 nan 8.210 nan 0.000 0.444 200 K N 4.195 124.673 120.400 0.130 0.000 2.422 200 K HA 0.688 5.010 4.320 0.003 0.000 0.251 200 K C -1.109 175.532 176.600 0.067 0.000 0.933 200 K CA -0.768 55.569 56.287 0.083 0.000 0.798 200 K CB 2.664 35.206 32.500 0.070 0.000 1.238 200 K HN 0.479 nan 8.250 nan 0.000 0.428 201 S N 1.677 117.402 115.700 0.043 0.000 2.546 201 S HA 0.410 4.882 4.470 0.003 0.000 0.272 201 S C -1.988 172.619 174.600 0.010 0.000 1.140 201 S CA -1.227 56.991 58.200 0.031 0.000 0.920 201 S CB 1.201 64.418 63.200 0.029 0.000 1.083 201 S HN 0.536 nan 8.310 nan 0.000 0.476 202 P HA 0.088 nan 4.420 nan 0.000 0.216 202 P C -0.290 176.996 177.300 -0.024 0.000 1.156 202 P CA 0.732 63.831 63.100 -0.001 0.000 0.855 202 P CB -0.522 31.184 31.700 0.010 0.000 0.786 203 D N 0.168 120.544 120.400 -0.040 0.000 2.339 203 D HA 0.012 4.654 4.640 0.003 0.000 0.245 203 D C 1.476 177.698 176.300 -0.129 0.000 1.115 203 D CA -0.564 53.374 54.000 -0.103 0.000 0.917 203 D CB 0.567 41.268 40.800 -0.165 0.000 1.192 203 D HN 0.118 nan 8.370 nan 0.000 0.428 204 R N 0.630 121.038 120.500 -0.153 0.000 2.193 204 R HA -0.135 4.207 4.340 0.003 0.000 0.229 204 R C -0.339 175.884 176.300 -0.128 0.000 1.110 204 R CA 0.903 56.929 56.100 -0.122 0.000 0.988 204 R CB -0.280 29.960 30.300 -0.101 0.000 0.871 204 R HN 0.570 nan 8.270 nan 0.000 0.458 205 E N 1.912 121.975 120.200 -0.227 0.000 2.149 205 E HA 0.354 4.705 4.350 0.003 0.000 0.255 205 E C -2.511 174.046 176.600 -0.071 0.000 0.888 205 E CA -2.560 53.772 56.400 -0.113 0.000 0.742 205 E CB 2.004 31.655 29.700 -0.082 0.000 1.164 205 E HN 0.195 nan 8.360 nan 0.000 0.422 206 P HA 0.213 nan 4.420 nan 0.000 0.275 206 P C -1.176 176.214 177.300 0.150 0.000 1.228 206 P CA -0.165 62.976 63.100 0.069 0.000 0.786 206 P CB 1.141 32.874 31.700 0.054 0.000 0.927 207 A N 1.521 124.406 122.820 0.109 0.000 2.612 207 A HA 0.466 4.788 4.320 0.003 0.000 0.293 207 A C -0.227 177.393 177.584 0.059 0.000 1.075 207 A CA -0.361 51.725 52.037 0.082 0.000 0.680 207 A CB 1.007 19.908 19.000 -0.166 0.000 1.279 207 A HN 0.427 nan 8.150 nan 0.000 0.411 208 D N -0.278 120.159 120.400 0.062 0.000 2.514 208 D HA 0.411 5.052 4.640 0.003 0.000 0.249 208 D C 0.800 177.182 176.300 0.137 0.000 1.036 208 D CA 1.706 55.772 54.000 0.110 0.000 0.911 208 D CB 1.397 42.239 40.800 0.071 0.000 1.145 208 D HN 1.237 nan 8.370 nan 0.000 0.495 209 G N 0.222 109.077 108.800 0.092 0.000 2.356 209 G HA2 0.296 4.257 3.960 0.003 0.000 0.300 209 G HA3 0.296 4.257 3.960 0.003 0.000 0.300 209 G C -1.791 173.110 174.900 0.002 0.000 1.331 209 G CA -0.856 44.292 45.100 0.080 0.000 0.905 209 G HN 0.009 nan 8.290 nan 0.000 0.587 210 I N 0.388 120.926 120.570 -0.054 0.000 2.785 210 I HA 0.779 4.950 4.170 0.003 0.000 0.302 210 I C 0.335 176.388 176.117 -0.107 0.000 1.069 210 I CA -0.817 60.414 61.300 -0.115 0.000 1.045 210 I CB 2.786 40.679 38.000 -0.178 0.000 1.236 210 I HN 0.907 nan 8.210 nan 0.000 0.429 211 T N 1.075 115.564 114.554 -0.109 0.000 2.883 211 T HA 0.612 4.964 4.350 0.003 0.000 0.301 211 T C -1.274 173.399 174.700 -0.043 0.000 1.158 211 T CA -0.641 61.444 62.100 -0.025 0.000 1.007 211 T CB 1.962 70.820 68.868 -0.016 0.000 1.186 211 T HN 0.367 nan 8.240 nan 0.000 0.499 212 F N 3.997 123.917 119.950 -0.051 0.000 2.458 212 F HA 0.791 5.320 4.527 0.003 0.000 0.336 212 F C -1.520 174.338 175.800 0.096 0.000 1.114 212 F CA -1.845 56.087 58.000 -0.112 0.000 0.987 212 F CB 1.221 40.265 39.000 0.072 0.000 1.130 212 F HN 0.775 nan 8.300 nan 0.000 0.458 213 F N 5.744 125.097 119.950 -0.995 0.000 2.601 213 F HA 0.780 5.309 4.527 0.003 0.000 0.309 213 F C -1.999 173.350 175.800 -0.752 0.000 1.089 213 F CA -1.555 56.009 58.000 -0.727 0.000 0.940 213 F CB 1.045 39.796 39.000 -0.415 0.000 1.273 213 F HN 0.340 nan 8.300 nan 0.000 0.450 214 I N 2.932 123.258 120.570 -0.406 0.000 2.460 214 I HA 0.873 5.044 4.170 0.003 0.000 0.298 214 I C -0.088 176.012 176.117 -0.028 0.000 0.989 214 I CA -0.925 60.162 61.300 -0.355 0.000 1.173 214 I CB 1.667 39.504 38.000 -0.272 0.000 1.338 214 I HN 1.036 nan 8.210 nan 0.000 0.456 215 A N 4.361 127.171 122.820 -0.016 0.000 2.581 215 A HA 0.490 4.811 4.320 0.003 0.000 0.290 215 A C -1.243 176.375 177.584 0.058 0.000 1.119 215 A CA -0.907 51.188 52.037 0.096 0.000 0.670 215 A CB 1.210 20.375 19.000 0.275 0.000 1.280 215 A HN 0.749 nan 8.150 nan 0.000 0.425 216 N N 0.325 119.063 118.700 0.063 0.000 2.479 216 N HA 0.043 4.785 4.740 0.003 0.000 0.257 216 N C 1.180 176.725 175.510 0.059 0.000 1.232 216 N CA 0.663 53.754 53.050 0.067 0.000 0.920 216 N CB 0.443 38.964 38.487 0.056 0.000 1.105 216 N HN 0.930 nan 8.380 nan 0.000 0.444 217 T N -2.094 112.503 114.554 0.071 0.000 2.714 217 T HA -0.280 4.072 4.350 0.003 0.000 0.268 217 T C 0.788 175.486 174.700 -0.003 0.000 1.036 217 T CA 1.776 63.901 62.100 0.040 0.000 1.148 217 T CB -0.491 68.402 68.868 0.042 0.000 0.856 217 T HN 0.772 nan 8.240 nan 0.000 0.462 218 D N 0.853 121.253 120.400 -0.001 0.000 2.358 218 D HA 0.044 4.685 4.640 0.003 0.000 0.224 218 D C 0.557 176.850 176.300 -0.012 0.000 1.123 218 D CA -0.183 53.806 54.000 -0.020 0.000 0.833 218 D CB -0.438 40.348 40.800 -0.022 0.000 0.946 218 D HN 0.389 nan 8.370 nan 0.000 0.505 219 T N 1.144 115.704 114.554 0.011 0.000 2.822 219 T HA 0.134 4.486 4.350 0.003 0.000 0.288 219 T C 0.235 174.929 174.700 -0.010 0.000 0.991 219 T CA 0.057 62.163 62.100 0.010 0.000 1.176 219 T CB 0.260 69.180 68.868 0.087 0.000 0.951 219 T HN 0.305 nan 8.240 nan 0.000 0.526 220 S N 4.722 120.394 115.700 -0.046 0.000 2.677 220 S HA 0.615 5.086 4.470 0.003 0.000 0.304 220 S C -0.029 174.517 174.600 -0.091 0.000 1.108 220 S CA -1.188 56.980 58.200 -0.054 0.000 0.944 220 S CB 0.926 64.099 63.200 -0.045 0.000 1.127 220 S HN 0.726 nan 8.310 nan 0.000 0.511 221 I N 2.486 123.003 120.570 -0.088 0.000 2.664 221 I HA 0.154 4.325 4.170 0.003 0.000 0.284 221 I C -2.095 173.964 176.117 -0.096 0.000 1.154 221 I CA -1.358 59.875 61.300 -0.112 0.000 1.402 221 I CB 0.017 37.963 38.000 -0.089 0.000 1.395 221 I HN 0.466 nan 8.210 nan 0.000 0.545 222 P HA 0.039 nan 4.420 nan 0.000 0.271 222 P C -0.365 176.901 177.300 -0.058 0.000 1.218 222 P CA -0.210 62.842 63.100 -0.080 0.000 0.780 222 P CB 0.658 32.305 31.700 -0.088 0.000 0.901 223 S N 1.231 116.907 115.700 -0.039 0.000 2.564 223 S HA 0.398 4.870 4.470 0.003 0.000 0.278 223 S C 1.404 175.990 174.600 -0.024 0.000 1.333 223 S CA 0.731 58.912 58.200 -0.031 0.000 1.048 223 S CB -0.812 62.374 63.200 -0.024 0.000 0.900 223 S HN 0.864 nan 8.310 nan 0.000 0.505 224 G N 2.708 111.494 108.800 -0.025 0.000 2.166 224 G HA2 -0.303 3.658 3.960 0.003 0.000 0.260 224 G HA3 -0.303 3.658 3.960 0.003 0.000 0.260 224 G C 0.683 175.574 174.900 -0.015 0.000 0.986 224 G CA 0.859 45.948 45.100 -0.019 0.000 0.683 224 G HN 1.404 nan 8.290 nan 0.000 0.527 225 S N -0.326 115.359 115.700 -0.025 0.000 2.701 225 S HA 0.503 4.974 4.470 0.003 0.000 0.220 225 S C 1.493 176.075 174.600 -0.030 0.000 0.954 225 S CA 0.731 58.917 58.200 -0.024 0.000 0.936 225 S CB 0.347 63.508 63.200 -0.065 0.000 0.777 225 S HN 1.442 nan 8.310 nan 0.000 0.518 226 G N 0.649 109.431 108.800 -0.030 0.000 2.611 226 G HA2 0.477 4.439 3.960 0.003 0.000 0.273 226 G HA3 0.477 4.439 3.960 0.003 0.000 0.273 226 G C 0.916 175.804 174.900 -0.020 0.000 1.305 226 G CA -0.198 44.883 45.100 -0.032 0.000 1.010 226 G HN 1.055 nan 8.290 nan 0.000 0.509 227 G N 0.395 109.179 108.800 -0.027 0.000 2.627 227 G HA2 -0.407 3.554 3.960 0.003 0.000 0.312 227 G HA3 -0.407 3.554 3.960 0.003 0.000 0.312 227 G C 1.609 176.518 174.900 0.016 0.000 1.299 227 G CA 2.038 47.124 45.100 -0.024 0.000 0.989 227 G HN 1.399 nan 8.290 nan 0.000 0.547 228 R N 0.443 120.971 120.500 0.046 0.000 2.244 228 R HA -0.076 4.266 4.340 0.003 0.000 0.252 228 R C 2.304 178.657 176.300 0.088 0.000 1.177 228 R CA 2.206 58.365 56.100 0.098 0.000 1.004 228 R CB -0.570 29.799 30.300 0.115 0.000 0.873 228 R HN 0.537 nan 8.270 nan 0.000 0.469 229 L N 1.453 122.716 121.223 0.067 0.000 2.599 229 L HA 0.154 4.496 4.340 0.003 0.000 0.230 229 L C 0.636 177.551 176.870 0.075 0.000 1.141 229 L CA -0.022 54.880 54.840 0.103 0.000 0.877 229 L CB -0.304 41.811 42.059 0.093 0.000 1.009 229 L HN 0.195 nan 8.230 nan 0.000 0.447 230 L N 0.352 121.588 121.223 0.021 0.000 3.970 230 L HA -0.307 4.035 4.340 0.003 0.000 0.425 230 L C 1.219 178.003 176.870 -0.144 0.000 1.162 230 L CA 0.422 55.236 54.840 -0.044 0.000 0.968 230 L CB -2.626 39.417 42.059 -0.027 0.000 1.896 230 L HN 0.551 nan 8.230 nan 0.000 1.006 231 G N -1.095 107.622 108.800 -0.139 0.000 2.187 231 G HA2 -0.327 3.635 3.960 0.003 0.000 0.261 231 G HA3 -0.327 3.635 3.960 0.003 0.000 0.261 231 G C 0.671 175.348 174.900 -0.371 0.000 1.000 231 G CA 0.703 45.679 45.100 -0.207 0.000 0.718 231 G HN 0.486 nan 8.290 nan 0.000 0.519 232 L N -2.449 118.501 121.223 -0.454 0.000 2.547 232 L HA 0.479 4.820 4.340 0.003 0.000 0.218 232 L C 0.729 177.085 176.870 -0.857 0.000 1.048 232 L CA 0.194 54.516 54.840 -0.862 0.000 0.859 232 L CB 0.189 41.494 42.059 -1.258 0.000 1.128 232 L HN 0.144 nan 8.230 nan 0.000 0.483 233 F N -1.035 118.826 119.950 -0.148 0.000 2.561 233 F HA 0.418 4.946 4.527 0.003 0.000 0.321 233 F C -1.873 173.879 175.800 -0.081 0.000 1.065 233 F CA -2.198 55.740 58.000 -0.104 0.000 0.934 233 F CB 0.526 39.477 39.000 -0.083 0.000 1.215 233 F HN -0.347 nan 8.300 nan 0.000 0.471 234 P HA -0.019 nan 4.420 nan 0.000 0.215 234 P C -0.641 176.688 177.300 0.048 0.000 1.157 234 P CA 1.251 64.383 63.100 0.053 0.000 0.856 234 P CB 0.098 31.819 31.700 0.036 0.000 0.786 235 D N -1.941 118.491 120.400 0.052 0.000 2.689 235 D HA 0.507 5.149 4.640 0.003 0.000 0.255 235 D C -0.197 176.091 176.300 -0.020 0.000 1.113 235 D CA -1.132 52.874 54.000 0.010 0.000 1.115 235 D CB -0.030 40.765 40.800 -0.008 0.000 1.334 235 D HN -0.093 nan 8.370 nan 0.000 0.621 236 A N -0.590 122.200 122.820 -0.050 0.000 2.545 236 A HA 0.256 4.577 4.320 0.003 0.000 0.277 236 A C 0.008 177.517 177.584 -0.125 0.000 1.301 236 A CA -0.554 51.427 52.037 -0.093 0.000 0.935 236 A CB -1.367 17.599 19.000 -0.057 0.000 1.093 236 A HN 0.488 nan 8.150 nan 0.000 0.519 237 N N 0.000 118.629 118.700 -0.119 0.000 1.763 237 N HA 0.000 4.742 4.740 0.003 0.000 0.220 237 N CA 0.000 52.983 53.050 -0.112 0.000 0.885 237 N CB 0.000 38.441 38.487 -0.076 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667