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 1lzo_1_B DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHFERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLWAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.252 176.300 -0.080 0.000 0.893 3 R CA 0.000 56.090 56.100 -0.018 0.000 0.921 3 R CB 0.000 30.325 30.300 0.042 0.000 0.687 4 K N 2.925 123.322 120.400 -0.004 0.000 2.402 4 K HA 0.113 4.433 4.320 -0.001 0.000 0.285 4 K C -0.337 176.331 176.600 0.112 0.000 1.054 4 K CA 0.090 56.376 56.287 -0.002 0.000 1.001 4 K CB 0.304 32.839 32.500 0.059 0.000 0.946 4 K HN 0.271 nan 8.250 nan 0.000 0.473 5 Y N 2.138 122.439 120.300 0.001 0.000 2.578 5 Y HA -0.038 4.512 4.550 -0.001 0.000 0.339 5 Y C 0.182 176.081 175.900 -0.003 0.000 1.231 5 Y CA -0.090 57.992 58.100 -0.029 0.000 1.461 5 Y CB 0.127 38.520 38.460 -0.111 0.000 1.323 5 Y HN 0.377 nan 8.280 nan 0.000 0.590 6 F N 2.201 122.152 119.950 0.000 0.000 2.449 6 F HA 0.569 5.096 4.527 -0.001 0.000 0.342 6 F C -1.101 174.611 175.800 -0.146 0.000 1.127 6 F CA -0.891 57.076 58.000 -0.055 0.000 0.975 6 F CB 0.932 39.928 39.000 -0.006 0.000 1.146 6 F HN 0.070 nan 8.300 nan 0.000 0.444 7 V N 5.994 125.796 119.914 -0.188 0.000 2.325 7 V HA 0.699 4.818 4.120 -0.001 0.000 0.280 7 V C -0.201 175.945 176.094 0.088 0.000 1.016 7 V CA -0.637 61.652 62.300 -0.019 0.000 0.818 7 V CB 0.885 32.645 31.823 -0.104 0.000 1.019 7 V HN 0.872 nan 8.190 nan 0.000 0.434 8 A N 3.833 126.855 122.820 0.335 0.000 2.337 8 A HA 0.950 5.269 4.320 -0.001 0.000 0.329 8 A C 0.074 177.893 177.584 0.391 0.000 1.146 8 A CA -0.412 51.853 52.037 0.381 0.000 0.800 8 A CB 1.522 20.878 19.000 0.594 0.000 1.220 8 A HN 1.228 nan 8.150 nan 0.000 0.472 9 A N 2.107 125.080 122.820 0.254 0.000 2.258 9 A HA 0.565 4.884 4.320 -0.001 0.000 0.316 9 A C -0.250 177.375 177.584 0.068 0.000 1.279 9 A CA -0.600 51.453 52.037 0.027 0.000 0.876 9 A CB 0.051 18.883 19.000 -0.280 0.000 1.170 9 A HN 0.726 nan 8.150 nan 0.000 0.520 10 N N 3.087 121.849 118.700 0.105 0.000 2.949 10 N HA 0.124 4.863 4.740 -0.001 0.000 0.243 10 N C 0.075 175.695 175.510 0.183 0.000 1.113 10 N CA -0.712 52.383 53.050 0.074 0.000 0.980 10 N CB -0.026 38.460 38.487 -0.002 0.000 1.256 10 N HN 0.686 nan 8.380 nan 0.000 0.508 11 W N 2.674 123.978 121.300 0.008 0.000 2.632 11 W HA 0.016 4.675 4.660 -0.002 0.000 0.248 11 W C 1.146 177.649 176.519 -0.026 0.000 1.259 11 W CA -0.157 57.174 57.345 -0.024 0.000 1.288 11 W CB -0.741 28.706 29.460 -0.022 0.000 1.136 11 W HN 0.462 nan 8.180 nan 0.000 0.640 12 K N -1.334 119.157 120.400 0.151 0.000 2.128 12 K HA -0.353 3.966 4.320 -0.001 0.000 0.209 12 K C 0.317 176.961 176.600 0.074 0.000 1.577 12 K CA 1.362 57.666 56.287 0.027 0.000 0.659 12 K CB -1.508 30.983 32.500 -0.014 0.000 0.684 12 K HN 0.048 nan 8.250 nan 0.000 0.906 13 C N 3.355 122.671 119.300 0.026 0.000 2.298 13 C HA 0.289 4.749 4.460 -0.001 0.000 0.451 13 C C -0.758 174.257 174.990 0.042 0.000 1.028 13 C CA -0.326 58.712 59.018 0.033 0.000 1.324 13 C CB -2.203 25.531 27.740 -0.010 0.000 1.534 13 C HN 0.358 nan 8.230 nan 0.000 0.528 14 N N 1.953 120.703 118.700 0.084 0.000 2.396 14 N HA 0.708 5.448 4.740 -0.001 0.000 0.275 14 N C -0.534 174.988 175.510 0.020 0.000 1.218 14 N CA 0.271 53.335 53.050 0.023 0.000 0.812 14 N CB 2.148 40.607 38.487 -0.047 0.000 1.592 14 N HN 0.838 nan 8.380 nan 0.000 0.480 15 G N -0.078 108.692 108.800 -0.050 0.000 2.428 15 G HA2 0.179 4.139 3.960 -0.001 0.000 0.681 15 G HA3 0.179 4.139 3.960 -0.001 0.000 0.681 15 G C -0.968 173.917 174.900 -0.025 0.000 1.340 15 G CA -0.443 44.564 45.100 -0.155 0.000 0.915 15 G HN 0.800 nan 8.290 nan 0.000 0.645 16 T N -1.058 113.404 114.554 -0.152 0.000 2.883 16 T HA 0.684 5.033 4.350 -0.001 0.000 0.301 16 T C 1.605 176.248 174.700 -0.096 0.000 1.158 16 T CA -0.163 61.911 62.100 -0.044 0.000 1.007 16 T CB 1.640 70.483 68.868 -0.041 0.000 1.186 16 T HN 0.892 nan 8.240 nan 0.000 0.499 17 L N 1.070 122.282 121.223 -0.019 0.000 1.963 17 L HA -0.174 4.166 4.340 -0.001 0.000 0.220 17 L C 3.228 180.151 176.870 0.089 0.000 1.076 17 L CA 2.310 57.162 54.840 0.020 0.000 0.772 17 L CB -0.726 41.260 42.059 -0.122 0.000 0.892 17 L HN 0.936 nan 8.230 nan 0.000 0.435 18 E N 0.904 121.104 120.200 0.000 0.000 2.097 18 E HA -0.275 4.074 4.350 -0.001 0.000 0.196 18 E C 2.064 178.618 176.600 -0.076 0.000 1.000 18 E CA 2.186 58.573 56.400 -0.022 0.000 0.804 18 E CB -0.627 29.052 29.700 -0.035 0.000 0.740 18 E HN 0.615 nan 8.360 nan 0.000 0.454 19 S N 1.621 117.247 115.700 -0.123 0.000 2.348 19 S HA -0.150 4.320 4.470 -0.001 0.000 0.221 19 S C 2.403 176.826 174.600 -0.294 0.000 1.033 19 S CA 1.350 59.428 58.200 -0.203 0.000 1.010 19 S CB -0.909 62.148 63.200 -0.237 0.000 0.891 19 S HN 0.352 nan 8.310 nan 0.000 0.442 20 I N 1.934 122.300 120.570 -0.340 0.000 2.264 20 I HA -0.203 3.966 4.170 -0.001 0.000 0.248 20 I C 2.875 178.797 176.117 -0.325 0.000 1.111 20 I CA 1.619 62.658 61.300 -0.434 0.000 1.382 20 I CB -0.462 37.305 38.000 -0.388 0.000 1.060 20 I HN 0.376 nan 8.210 nan 0.000 0.418 21 K N 0.854 121.124 120.400 -0.216 0.000 2.059 21 K HA -0.220 4.099 4.320 -0.001 0.000 0.212 21 K C 2.333 178.840 176.600 -0.154 0.000 1.050 21 K CA 2.159 58.351 56.287 -0.159 0.000 0.927 21 K CB -0.022 32.447 32.500 -0.052 0.000 0.714 21 K HN 0.192 nan 8.250 nan 0.000 0.447 22 S N 0.982 116.589 115.700 -0.155 0.000 2.345 22 S HA -0.148 4.321 4.470 -0.001 0.000 0.220 22 S C 1.770 176.262 174.600 -0.179 0.000 1.031 22 S CA 1.191 59.310 58.200 -0.135 0.000 0.996 22 S CB -0.333 62.793 63.200 -0.123 0.000 0.882 22 S HN 0.269 nan 8.310 nan 0.000 0.445 23 L N 2.022 123.065 121.223 -0.300 0.000 2.042 23 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 23 L C 2.569 179.092 176.870 -0.578 0.000 1.076 23 L CA 2.387 56.953 54.840 -0.457 0.000 0.749 23 L CB -1.389 40.264 42.059 -0.678 0.000 0.893 23 L HN 0.538 nan 8.230 nan 0.000 0.432 24 T N -2.829 111.464 114.554 -0.434 0.000 2.737 24 T HA -0.207 4.142 4.350 -0.001 0.000 0.265 24 T C 1.801 176.435 174.700 -0.110 0.000 1.038 24 T CA 1.357 63.266 62.100 -0.319 0.000 1.144 24 T CB -0.974 67.757 68.868 -0.229 0.000 0.866 24 T HN 0.433 nan 8.240 nan 0.000 0.434 25 N N 1.368 120.018 118.700 -0.082 0.000 2.205 25 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 25 N C 2.007 177.561 175.510 0.074 0.000 1.015 25 N CA 1.641 54.692 53.050 0.001 0.000 0.862 25 N CB -0.580 37.897 38.487 -0.018 0.000 0.986 25 N HN 0.463 nan 8.380 nan 0.000 0.429 26 S N -1.082 114.663 115.700 0.075 0.000 2.345 26 S HA -0.044 4.425 4.470 -0.001 0.000 0.219 26 S C 1.603 176.442 174.600 0.399 0.000 1.031 26 S CA 0.732 59.050 58.200 0.197 0.000 0.984 26 S CB -0.597 62.717 63.200 0.190 0.000 0.874 26 S HN 0.319 nan 8.310 nan 0.000 0.451 27 F N 2.996 123.028 119.950 0.137 0.000 2.154 27 F HA -0.060 4.466 4.527 -0.001 0.000 0.301 27 F C 2.397 178.461 175.800 0.440 0.000 1.087 27 F CA 0.809 58.962 58.000 0.253 0.000 1.274 27 F CB -1.468 37.502 39.000 -0.050 0.000 1.009 27 F HN 0.304 nan 8.300 nan 0.000 0.485 28 N N 0.585 119.589 118.700 0.506 0.000 2.149 28 N HA -0.199 4.541 4.740 -0.001 0.000 0.188 28 N C 1.494 177.148 175.510 0.240 0.000 1.019 28 N CA 1.261 54.556 53.050 0.408 0.000 0.857 28 N CB -0.873 37.749 38.487 0.224 0.000 0.997 28 N HN 0.501 nan 8.380 nan 0.000 0.426 29 N N 0.316 119.142 118.700 0.210 0.000 2.137 29 N HA -0.148 4.591 4.740 -0.001 0.000 0.190 29 N C 0.370 175.948 175.510 0.112 0.000 1.017 29 N CA 0.081 53.210 53.050 0.132 0.000 0.859 29 N CB -0.069 38.493 38.487 0.125 0.000 1.002 29 N HN 0.088 nan 8.380 nan 0.000 0.428 30 L N 2.070 123.394 121.223 0.169 0.000 2.433 30 L HA 0.037 4.376 4.340 -0.001 0.000 0.275 30 L C -0.479 176.413 176.870 0.036 0.000 1.128 30 L CA 0.150 55.071 54.840 0.135 0.000 0.875 30 L CB 0.415 42.597 42.059 0.205 0.000 1.171 30 L HN -0.024 nan 8.230 nan 0.000 0.463 31 D N 5.351 125.745 120.400 -0.010 0.000 2.441 31 D HA 0.277 4.917 4.640 -0.001 0.000 0.221 31 D C -0.852 175.409 176.300 -0.065 0.000 1.156 31 D CA -0.165 53.765 54.000 -0.116 0.000 0.896 31 D CB -0.087 40.672 40.800 -0.067 0.000 1.028 31 D HN 0.246 nan 8.370 nan 0.000 0.509 32 F N 0.901 120.771 119.950 -0.134 0.000 2.579 32 F HA 0.565 5.091 4.527 -0.001 0.000 0.324 32 F C -0.459 175.262 175.800 -0.132 0.000 1.058 32 F CA -1.648 56.273 58.000 -0.132 0.000 0.944 32 F CB 0.946 39.847 39.000 -0.165 0.000 1.245 32 F HN -0.059 nan 8.300 nan 0.000 0.477 33 D N 3.443 123.978 120.400 0.226 0.000 2.380 33 D HA 0.332 4.971 4.640 -0.001 0.000 0.230 33 D C -1.629 174.810 176.300 0.232 0.000 1.154 33 D CA -2.686 51.388 54.000 0.123 0.000 0.859 33 D CB 1.475 42.309 40.800 0.056 0.000 1.045 33 D HN 0.319 nan 8.370 nan 0.000 0.495 34 P HA -0.128 nan 4.420 nan 0.000 0.226 34 P C 0.964 178.315 177.300 0.085 0.000 1.153 34 P CA 0.593 63.816 63.100 0.205 0.000 0.777 34 P CB 0.179 31.979 31.700 0.166 0.000 0.794 35 S N -0.843 114.892 115.700 0.058 0.000 2.515 35 S HA 0.029 4.498 4.470 -0.001 0.000 0.231 35 S C 1.702 176.315 174.600 0.023 0.000 0.987 35 S CA 0.524 58.745 58.200 0.035 0.000 0.936 35 S CB -0.545 62.668 63.200 0.022 0.000 0.766 35 S HN 0.211 nan 8.310 nan 0.000 0.528 36 K N -0.600 119.813 120.400 0.021 0.000 2.399 36 K HA 0.428 4.747 4.320 -0.001 0.000 0.196 36 K C -0.486 176.097 176.600 -0.028 0.000 1.117 36 K CA -0.047 56.236 56.287 -0.006 0.000 0.965 36 K CB 0.463 32.960 32.500 -0.006 0.000 0.983 36 K HN 0.294 nan 8.250 nan 0.000 0.531 37 L N 0.875 122.079 121.223 -0.033 0.000 2.445 37 L HA 0.407 4.746 4.340 -0.001 0.000 0.262 37 L C -2.070 174.702 176.870 -0.163 0.000 0.974 37 L CA -0.535 54.242 54.840 -0.106 0.000 0.822 37 L CB 2.202 44.148 42.059 -0.187 0.000 1.339 37 L HN -0.163 nan 8.230 nan 0.000 0.409 38 D N 2.941 123.212 120.400 -0.215 0.000 2.303 38 D HA 0.525 5.165 4.640 -0.001 0.000 0.236 38 D C -1.063 174.926 176.300 -0.518 0.000 1.068 38 D CA 0.113 53.918 54.000 -0.324 0.000 0.830 38 D CB 2.253 42.826 40.800 -0.378 0.000 1.109 38 D HN 0.274 nan 8.370 nan 0.000 0.496 39 V N 3.037 122.699 119.914 -0.420 0.000 2.444 39 V HA 0.412 4.531 4.120 -0.001 0.000 0.294 39 V C -0.054 175.949 176.094 -0.152 0.000 1.022 39 V CA -0.745 61.373 62.300 -0.303 0.000 0.850 39 V CB 1.956 33.629 31.823 -0.250 0.000 0.992 39 V HN 0.247 nan 8.190 nan 0.000 0.426 40 V N 5.443 125.207 119.914 -0.249 0.000 2.531 40 V HA 0.552 4.671 4.120 -0.001 0.000 0.301 40 V C -0.357 175.612 176.094 -0.209 0.000 1.034 40 V CA -0.758 61.356 62.300 -0.311 0.000 0.865 40 V CB 2.114 33.547 31.823 -0.649 0.000 0.995 40 V HN 0.650 nan 8.190 nan 0.000 0.424 41 V N 5.696 125.406 119.914 -0.340 0.000 2.417 41 V HA 0.675 4.794 4.120 -0.001 0.000 0.291 41 V C -1.281 174.444 176.094 -0.614 0.000 1.024 41 V CA -0.278 61.742 62.300 -0.468 0.000 0.861 41 V CB 1.339 32.787 31.823 -0.626 0.000 0.985 41 V HN 0.633 nan 8.190 nan 0.000 0.436 42 F N 9.206 128.888 119.950 -0.447 0.000 2.308 42 F HA 0.611 5.137 4.527 -0.001 0.000 0.370 42 F C -1.860 173.772 175.800 -0.281 0.000 1.100 42 F CA -2.251 55.605 58.000 -0.240 0.000 1.108 42 F CB 1.361 40.303 39.000 -0.096 0.000 1.293 42 F HN 0.445 nan 8.300 nan 0.000 0.478 43 P HA 0.246 nan 4.420 nan 0.000 0.317 43 P C -0.510 176.962 177.300 0.286 0.000 1.307 43 P CA -0.348 62.852 63.100 0.168 0.000 0.749 43 P CB 1.426 33.214 31.700 0.146 0.000 1.377 44 V N 0.911 121.050 119.914 0.377 0.000 2.583 44 V HA -0.003 4.117 4.120 -0.001 0.000 0.287 44 V C 2.306 178.503 176.094 0.172 0.000 1.051 44 V CA 0.855 63.291 62.300 0.227 0.000 1.010 44 V CB 0.325 32.253 31.823 0.175 0.000 0.988 44 V HN 0.863 nan 8.190 nan 0.000 0.478 45 S N 5.317 121.069 115.700 0.086 0.000 2.426 45 S HA -0.273 4.196 4.470 -0.001 0.000 0.259 45 S C 1.643 176.300 174.600 0.095 0.000 1.096 45 S CA 2.457 60.696 58.200 0.065 0.000 1.219 45 S CB -1.103 62.095 63.200 -0.003 0.000 1.124 45 S HN 1.351 nan 8.310 nan 0.000 0.436 46 V N -1.221 118.703 119.914 0.017 0.000 3.444 46 V HA 0.139 4.259 4.120 -0.001 0.000 0.271 46 V C 1.844 178.005 176.094 0.111 0.000 1.188 46 V CA 1.747 64.058 62.300 0.017 0.000 1.168 46 V CB -1.690 30.085 31.823 -0.079 0.000 0.810 46 V HN 0.714 nan 8.190 nan 0.000 0.500 47 H N -2.596 116.567 119.070 0.154 0.000 2.586 47 H HA 0.184 4.739 4.556 -0.001 0.000 0.273 47 H C 1.721 177.168 175.328 0.198 0.000 0.997 47 H CA 0.400 56.560 56.048 0.187 0.000 1.177 47 H CB 0.338 30.224 29.762 0.207 0.000 1.471 47 H HN 0.496 nan 8.280 nan 0.000 0.538 48 Y N 1.973 122.391 120.300 0.198 0.000 2.036 48 Y HA -0.306 4.243 4.550 -0.001 0.000 0.273 48 Y C 1.801 177.762 175.900 0.102 0.000 1.135 48 Y CA 2.131 60.297 58.100 0.110 0.000 1.106 48 Y CB -0.292 38.209 38.460 0.067 0.000 0.976 48 Y HN 0.091 nan 8.280 nan 0.000 0.483 49 D N -1.429 119.107 120.400 0.227 0.000 2.228 49 D HA -0.228 4.411 4.640 -0.001 0.000 0.203 49 D C 2.113 178.462 176.300 0.081 0.000 0.988 49 D CA 1.664 55.738 54.000 0.122 0.000 0.864 49 D CB -0.325 40.578 40.800 0.172 0.000 0.928 49 D HN 0.589 nan 8.370 nan 0.000 0.469 50 H N -0.728 118.348 119.070 0.010 0.000 2.307 50 H HA -0.085 4.471 4.556 -0.001 0.000 0.303 50 H C 1.600 176.891 175.328 -0.061 0.000 1.073 50 H CA 1.602 57.645 56.048 -0.007 0.000 1.338 50 H CB 0.299 30.078 29.762 0.028 0.000 1.389 50 H HN 0.085 nan 8.280 nan 0.000 0.503 51 T N 0.598 115.067 114.554 -0.142 0.000 2.708 51 T HA -0.181 4.169 4.350 -0.001 0.000 0.266 51 T C 2.048 176.580 174.700 -0.280 0.000 1.037 51 T CA 1.543 63.497 62.100 -0.244 0.000 1.146 51 T CB -0.289 68.464 68.868 -0.191 0.000 0.865 51 T HN 0.230 nan 8.240 nan 0.000 0.435 52 R N 2.308 122.589 120.500 -0.365 0.000 2.091 52 R HA -0.112 4.228 4.340 -0.001 0.000 0.238 52 R C 2.040 178.248 176.300 -0.154 0.000 1.136 52 R CA 1.734 57.639 56.100 -0.324 0.000 0.959 52 R CB -0.337 29.683 30.300 -0.467 0.000 0.856 52 R HN 0.479 nan 8.270 nan 0.000 0.437 53 K N -0.867 119.467 120.400 -0.110 0.000 2.525 53 K HA 0.011 4.331 4.320 -0.001 0.000 0.192 53 K C 1.174 177.741 176.600 -0.055 0.000 1.029 53 K CA 0.842 57.101 56.287 -0.047 0.000 1.029 53 K CB 0.107 32.607 32.500 -0.000 0.000 0.814 53 K HN 0.147 nan 8.250 nan 0.000 0.503 54 L N 0.350 121.507 121.223 -0.110 0.000 2.388 54 L HA 0.353 4.693 4.340 -0.001 0.000 0.209 54 L C 0.335 177.164 176.870 -0.068 0.000 1.061 54 L CA 0.545 55.317 54.840 -0.113 0.000 0.834 54 L CB -0.071 41.853 42.059 -0.224 0.000 1.029 54 L HN 0.176 nan 8.230 nan 0.000 0.473 55 L N 0.690 121.867 121.223 -0.078 0.000 2.367 55 L HA 0.147 4.486 4.340 -0.001 0.000 0.275 55 L C 0.389 177.326 176.870 0.112 0.000 1.129 55 L CA -0.084 54.759 54.840 0.006 0.000 0.839 55 L CB 0.556 42.563 42.059 -0.086 0.000 1.133 55 L HN 0.200 nan 8.230 nan 0.000 0.453 56 Q N 1.157 121.084 119.800 0.211 0.000 2.395 56 Q HA -0.016 4.324 4.340 -0.001 0.000 0.271 56 Q C 1.394 177.474 176.000 0.133 0.000 1.026 56 Q CA 0.290 56.170 55.803 0.128 0.000 0.900 56 Q CB 0.954 29.736 28.738 0.073 0.000 1.266 56 Q HN 0.839 nan 8.270 nan 0.000 0.430 57 S N 2.512 118.243 115.700 0.051 0.000 2.413 57 S HA -0.322 4.148 4.470 -0.001 0.000 0.237 57 S C 1.525 176.143 174.600 0.030 0.000 1.044 57 S CA 1.884 60.110 58.200 0.043 0.000 1.024 57 S CB -0.373 62.835 63.200 0.014 0.000 0.829 57 S HN 0.770 nan 8.310 nan 0.000 0.475 58 K N 0.577 120.924 120.400 -0.089 0.000 2.173 58 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 58 K C 0.218 176.810 176.600 -0.015 0.000 1.046 58 K CA 0.798 56.959 56.287 -0.210 0.000 0.929 58 K CB -0.715 31.355 32.500 -0.717 0.000 0.720 58 K HN 0.479 nan 8.250 nan 0.000 0.453 59 F N 2.023 122.051 119.950 0.131 0.000 2.399 59 F HA 0.151 4.677 4.527 -0.001 0.000 0.342 59 F C 0.592 176.434 175.800 0.069 0.000 1.106 59 F CA -0.751 57.360 58.000 0.186 0.000 1.196 59 F CB 1.473 40.563 39.000 0.150 0.000 1.163 59 F HN -0.100 nan 8.300 nan 0.000 0.547 60 S N 0.463 116.303 115.700 0.234 0.000 2.593 60 S HA 0.659 5.129 4.470 -0.001 0.000 0.297 60 S C -0.362 174.235 174.600 -0.005 0.000 1.112 60 S CA -0.814 57.468 58.200 0.136 0.000 1.043 60 S CB 1.664 64.983 63.200 0.198 0.000 1.054 60 S HN 0.672 nan 8.310 nan 0.000 0.516 61 T N -0.714 113.856 114.554 0.025 0.000 2.900 61 T HA 0.857 5.207 4.350 -0.001 0.000 0.295 61 T C -0.041 174.676 174.700 0.029 0.000 1.044 61 T CA -0.796 61.245 62.100 -0.098 0.000 0.995 61 T CB 1.788 70.594 68.868 -0.104 0.000 1.072 61 T HN 0.704 nan 8.240 nan 0.000 0.473 62 G N 1.006 109.662 108.800 -0.240 0.000 3.086 62 G HA2 0.799 4.758 3.960 -0.001 0.000 0.282 62 G HA3 0.799 4.758 3.960 -0.001 0.000 0.282 62 G C -1.031 173.998 174.900 0.216 0.000 1.343 62 G CA -1.187 43.903 45.100 -0.017 0.000 0.895 62 G HN 1.190 nan 8.290 nan 0.000 0.557 63 I N -2.832 117.943 120.570 0.341 0.000 2.846 63 I HA 0.498 4.668 4.170 -0.001 0.000 0.307 63 I C 0.485 176.786 176.117 0.307 0.000 1.053 63 I CA -1.021 60.438 61.300 0.266 0.000 1.050 63 I CB 2.513 40.544 38.000 0.051 0.000 1.239 63 I HN 0.495 nan 8.210 nan 0.000 0.439 64 Q N 1.520 121.407 119.800 0.145 0.000 2.488 64 Q HA 0.152 4.491 4.340 -0.001 0.000 0.211 64 Q C -0.060 175.902 176.000 -0.064 0.000 0.967 64 Q CA 0.774 56.563 55.803 -0.024 0.000 0.926 64 Q CB 0.088 28.780 28.738 -0.077 0.000 0.992 64 Q HN 0.687 nan 8.270 nan 0.000 0.506 65 N N -1.019 117.666 118.700 -0.025 0.000 2.961 65 N HA 0.366 5.105 4.740 -0.001 0.000 0.245 65 N C -1.848 173.640 175.510 -0.036 0.000 1.404 65 N CA -0.478 52.540 53.050 -0.053 0.000 0.880 65 N CB 2.139 40.568 38.487 -0.096 0.000 1.461 65 N HN -0.083 nan 8.380 nan 0.000 0.510 66 V N -1.269 118.617 119.914 -0.045 0.000 3.130 66 V HA 0.681 4.800 4.120 -0.001 0.000 0.310 66 V C 0.049 176.113 176.094 -0.050 0.000 1.158 66 V CA -0.706 61.570 62.300 -0.040 0.000 1.029 66 V CB 1.140 32.942 31.823 -0.035 0.000 1.057 66 V HN 0.648 nan 8.190 nan 0.000 0.436 67 S N 0.567 116.245 115.700 -0.036 0.000 2.624 67 S HA 0.385 4.854 4.470 -0.001 0.000 0.263 67 S C 0.856 175.388 174.600 -0.113 0.000 1.287 67 S CA 0.219 58.399 58.200 -0.033 0.000 0.990 67 S CB 1.059 64.276 63.200 0.028 0.000 0.950 67 S HN 1.104 nan 8.310 nan 0.000 0.561 68 K N 0.275 120.535 120.400 -0.233 0.000 2.353 68 K HA 0.217 4.537 4.320 -0.001 0.000 0.195 68 K C -0.518 175.709 176.600 -0.621 0.000 1.031 68 K CA -0.022 56.004 56.287 -0.435 0.000 1.079 68 K CB 0.025 32.189 32.500 -0.559 0.000 0.857 68 K HN 0.434 nan 8.250 nan 0.000 0.535 69 F N 1.141 120.918 119.950 -0.289 0.000 2.572 69 F HA 0.549 5.077 4.527 0.000 0.000 0.342 69 F C 1.281 176.959 175.800 -0.202 0.000 1.064 69 F CA -0.908 56.866 58.000 -0.378 0.000 1.008 69 F CB 0.766 39.132 39.000 -1.056 0.000 1.303 69 F HN -0.049 nan 8.300 nan 0.000 0.492 70 G N -0.339 108.539 108.800 0.129 0.000 2.543 70 G HA2 0.264 4.224 3.960 -0.001 0.000 0.267 70 G HA3 0.264 4.224 3.960 -0.001 0.000 0.267 70 G C -0.614 174.410 174.900 0.207 0.000 1.406 70 G CA -0.958 44.218 45.100 0.126 0.000 1.048 70 G HN 0.670 nan 8.290 nan 0.000 0.548 71 N N -1.011 117.788 118.700 0.164 0.000 2.288 71 N HA 0.442 5.181 4.740 -0.001 0.000 0.237 71 N C 0.536 176.175 175.510 0.215 0.000 1.311 71 N CA 1.026 54.174 53.050 0.164 0.000 0.909 71 N CB 0.480 39.019 38.487 0.086 0.000 1.167 71 N HN 0.982 nan 8.380 nan 0.000 0.476 72 G N -1.034 107.831 108.800 0.109 0.000 2.298 72 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.309 72 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.309 72 G C -1.170 173.572 174.900 -0.264 0.000 1.279 72 G CA -0.845 44.219 45.100 -0.059 0.000 1.042 72 G HN 0.408 nan 8.290 nan 0.000 0.480 73 S N 0.972 116.317 115.700 -0.593 0.000 3.900 73 S HA 0.441 4.910 4.470 -0.001 0.000 0.248 73 S C -0.834 173.188 174.600 -0.963 0.000 1.310 73 S CA 0.237 58.065 58.200 -0.619 0.000 0.915 73 S CB -0.725 62.184 63.200 -0.486 0.000 1.588 73 S HN 0.460 nan 8.310 nan 0.000 0.472 74 Y N 0.110 120.326 120.300 -0.141 0.000 2.477 74 Y HA 0.181 4.730 4.550 -0.001 0.000 0.340 74 Y C 0.729 176.577 175.900 -0.086 0.000 0.987 74 Y CA -1.015 56.981 58.100 -0.172 0.000 1.127 74 Y CB -0.134 38.194 38.460 -0.220 0.000 1.139 74 Y HN 0.193 nan 8.280 nan 0.000 0.637 75 T N 1.182 115.737 114.554 0.002 0.000 2.830 75 T HA 0.139 4.488 4.350 -0.001 0.000 0.282 75 T C 1.306 176.022 174.700 0.026 0.000 1.024 75 T CA 1.994 64.096 62.100 0.003 0.000 1.144 75 T CB 0.214 69.071 68.868 -0.017 0.000 1.035 75 T HN 1.054 nan 8.240 nan 0.000 0.507 76 G N 2.342 111.151 108.800 0.015 0.000 2.159 76 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.256 76 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.256 76 G C -0.129 174.777 174.900 0.010 0.000 0.977 76 G CA -0.127 44.977 45.100 0.006 0.000 0.652 76 G HN 0.670 nan 8.290 nan 0.000 0.531 77 E N -0.315 119.909 120.200 0.040 0.000 2.212 77 E HA 0.614 4.964 4.350 -0.001 0.000 0.268 77 E C -0.278 176.346 176.600 0.039 0.000 0.902 77 E CA -0.691 55.736 56.400 0.046 0.000 0.779 77 E CB 2.408 32.168 29.700 0.100 0.000 1.172 77 E HN 0.147 nan 8.360 nan 0.000 0.409 78 V N 2.213 122.135 119.914 0.013 0.000 2.435 78 V HA 0.306 4.425 4.120 -0.001 0.000 0.290 78 V C 0.324 176.421 176.094 0.006 0.000 1.030 78 V CA -0.559 61.742 62.300 0.002 0.000 0.881 78 V CB 1.533 33.341 31.823 -0.026 0.000 0.983 78 V HN 0.737 nan 8.190 nan 0.000 0.445 79 S N 3.689 119.398 115.700 0.014 0.000 2.651 79 S HA 0.668 5.138 4.470 -0.001 0.000 0.291 79 S C 1.133 175.729 174.600 -0.007 0.000 1.141 79 S CA -0.024 58.185 58.200 0.014 0.000 1.027 79 S CB 1.901 65.127 63.200 0.044 0.000 1.043 79 S HN 1.007 nan 8.310 nan 0.000 0.530 80 A N 0.987 123.800 122.820 -0.011 0.000 2.019 80 A HA -0.046 4.273 4.320 -0.001 0.000 0.219 80 A C 1.903 179.479 177.584 -0.013 0.000 1.164 80 A CA 1.672 53.698 52.037 -0.018 0.000 0.644 80 A CB -1.039 17.949 19.000 -0.019 0.000 0.805 80 A HN 0.874 nan 8.150 nan 0.000 0.449 81 E N 0.058 120.258 120.200 -0.000 0.000 2.058 81 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 81 E C 1.803 178.401 176.600 -0.003 0.000 0.997 81 E CA 1.303 57.706 56.400 0.005 0.000 0.801 81 E CB -0.317 29.395 29.700 0.021 0.000 0.746 81 E HN 0.700 nan 8.360 nan 0.000 0.450 82 I N 0.149 120.716 120.570 -0.005 0.000 2.233 82 I HA -0.233 3.936 4.170 -0.001 0.000 0.243 82 I C 2.210 178.303 176.117 -0.039 0.000 1.093 82 I CA 0.885 62.176 61.300 -0.016 0.000 1.380 82 I CB -0.291 37.702 38.000 -0.013 0.000 1.067 82 I HN 0.094 nan 8.210 nan 0.000 0.413 83 A N 0.592 123.380 122.820 -0.054 0.000 1.986 83 A HA -0.296 4.023 4.320 -0.001 0.000 0.220 83 A C 2.364 179.907 177.584 -0.070 0.000 1.171 83 A CA 2.038 54.022 52.037 -0.089 0.000 0.640 83 A CB -0.535 18.418 19.000 -0.079 0.000 0.811 83 A HN 0.384 nan 8.150 nan 0.000 0.451 84 K N -0.537 119.839 120.400 -0.041 0.000 2.044 84 K HA -0.176 4.143 4.320 -0.001 0.000 0.204 84 K C 1.723 178.312 176.600 -0.018 0.000 1.049 84 K CA 1.571 57.841 56.287 -0.028 0.000 0.945 84 K CB -0.238 32.251 32.500 -0.019 0.000 0.724 84 K HN 0.420 nan 8.250 nan 0.000 0.440 85 D N 0.120 120.512 120.400 -0.013 0.000 2.309 85 D HA -0.150 4.490 4.640 -0.001 0.000 0.212 85 D C 1.373 177.672 176.300 -0.000 0.000 0.968 85 D CA 0.486 54.484 54.000 -0.004 0.000 0.882 85 D CB 0.195 40.994 40.800 -0.000 0.000 0.918 85 D HN 0.136 nan 8.370 nan 0.000 0.503 86 L N 0.221 121.436 121.223 -0.014 0.000 2.640 86 L HA 0.337 4.676 4.340 -0.001 0.000 0.230 86 L C 0.097 176.976 176.870 0.015 0.000 1.123 86 L CA 0.465 55.301 54.840 -0.006 0.000 0.900 86 L CB -0.796 41.232 42.059 -0.051 0.000 1.146 86 L HN 0.108 nan 8.230 nan 0.000 0.484 87 N N -0.255 118.448 118.700 0.004 0.000 2.741 87 N HA -0.218 4.521 4.740 -0.001 0.000 0.250 87 N C -0.105 175.426 175.510 0.035 0.000 1.115 87 N CA 0.205 53.269 53.050 0.023 0.000 0.724 87 N CB -1.144 37.374 38.487 0.051 0.000 1.090 87 N HN 0.282 nan 8.380 nan 0.000 0.558 88 I N 1.103 121.649 120.570 -0.041 0.000 2.452 88 I HA -0.026 4.143 4.170 -0.001 0.000 0.287 88 I C 1.683 177.784 176.117 -0.027 0.000 1.079 88 I CA 0.415 61.677 61.300 -0.063 0.000 1.387 88 I CB 1.044 38.872 38.000 -0.287 0.000 1.404 88 I HN 0.233 nan 8.210 nan 0.000 0.522 89 E N 5.762 125.966 120.200 0.008 0.000 2.250 89 E HA -0.023 4.326 4.350 -0.001 0.000 0.192 89 E C -0.549 175.871 176.600 -0.301 0.000 0.986 89 E CA 0.693 57.006 56.400 -0.146 0.000 0.849 89 E CB 0.464 30.064 29.700 -0.166 0.000 0.797 89 E HN 0.567 nan 8.360 nan 0.000 0.482 90 Y N -0.818 119.518 120.300 0.061 0.000 2.605 90 Y HA 0.430 4.979 4.550 -0.001 0.000 0.343 90 Y C -0.568 175.481 175.900 0.247 0.000 1.036 90 Y CA -1.201 56.997 58.100 0.163 0.000 1.065 90 Y CB 2.188 40.787 38.460 0.230 0.000 1.288 90 Y HN -0.175 nan 8.280 nan 0.000 0.481 91 V N -0.127 120.069 119.914 0.470 0.000 2.808 91 V HA 0.619 4.738 4.120 -0.001 0.000 0.308 91 V C -1.022 175.185 176.094 0.188 0.000 1.099 91 V CA -1.100 61.386 62.300 0.310 0.000 0.920 91 V CB 1.629 33.526 31.823 0.123 0.000 1.014 91 V HN 0.688 nan 8.190 nan 0.000 0.425 92 I N 4.842 125.427 120.570 0.025 0.000 2.365 92 I HA 0.558 4.727 4.170 -0.001 0.000 0.291 92 I C -0.444 175.620 176.117 -0.089 0.000 1.004 92 I CA -0.316 60.895 61.300 -0.150 0.000 1.311 92 I CB 1.374 39.166 38.000 -0.347 0.000 1.401 92 I HN 0.548 nan 8.210 nan 0.000 0.491 93 I N 4.270 124.782 120.570 -0.096 0.000 2.619 93 I HA 0.393 4.562 4.170 -0.001 0.000 0.292 93 I C 0.690 176.745 176.117 -0.102 0.000 1.100 93 I CA -0.566 60.672 61.300 -0.104 0.000 1.043 93 I CB 1.984 39.898 38.000 -0.143 0.000 1.239 93 I HN 0.833 nan 8.210 nan 0.000 0.420 94 G N 3.175 111.937 108.800 -0.063 0.000 2.143 94 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.248 94 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.248 94 G C 0.340 175.250 174.900 0.018 0.000 0.991 94 G CA -0.019 45.064 45.100 -0.027 0.000 0.689 94 G HN 0.841 nan 8.290 nan 0.000 0.522 95 H N 0.167 119.188 119.070 -0.081 0.000 3.034 95 H HA 0.143 4.699 4.556 -0.001 0.000 0.324 95 H C 1.820 177.105 175.328 -0.070 0.000 1.015 95 H CA 0.703 56.698 56.048 -0.089 0.000 1.429 95 H CB 0.064 29.732 29.762 -0.157 0.000 1.429 95 H HN 0.487 nan 8.280 nan 0.000 0.585 96 F N 3.952 123.739 119.950 -0.271 0.000 2.192 96 F HA -0.192 4.334 4.527 -0.001 0.000 0.301 96 F C 1.907 177.703 175.800 -0.007 0.000 1.079 96 F CA 1.563 59.478 58.000 -0.141 0.000 1.303 96 F CB -0.376 38.480 39.000 -0.239 0.000 1.024 96 F HN 0.565 nan 8.300 nan 0.000 0.494 97 E N 0.101 119.757 120.200 -0.906 0.000 2.204 97 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 97 E C 2.118 178.701 176.600 -0.028 0.000 0.990 97 E CA 1.113 57.159 56.400 -0.589 0.000 0.821 97 E CB -0.052 29.451 29.700 -0.329 0.000 0.750 97 E HN 0.524 nan 8.360 nan 0.000 0.477 98 R N -0.622 119.917 120.500 0.066 0.000 2.223 98 R HA 0.145 4.484 4.340 -0.001 0.000 0.198 98 R C 2.088 178.477 176.300 0.147 0.000 0.984 98 R CA 0.077 56.305 56.100 0.213 0.000 1.018 98 R CB 0.156 30.514 30.300 0.096 0.000 0.945 98 R HN 0.009 nan 8.270 nan 0.000 0.479 99 R N 0.891 121.434 120.500 0.072 0.000 2.090 99 R HA -0.061 4.279 4.340 -0.001 0.000 0.228 99 R C 2.129 178.462 176.300 0.054 0.000 1.110 99 R CA 1.192 57.342 56.100 0.082 0.000 0.973 99 R CB 0.040 30.400 30.300 0.100 0.000 0.869 99 R HN 0.070 nan 8.270 nan 0.000 0.440 100 K N 0.270 120.648 120.400 -0.036 0.000 1.997 100 K HA -0.090 4.230 4.320 -0.001 0.000 0.212 100 K C 1.658 178.118 176.600 -0.233 0.000 1.033 100 K CA 1.113 57.304 56.287 -0.160 0.000 0.950 100 K CB -0.224 32.051 32.500 -0.375 0.000 0.751 100 K HN 0.074 nan 8.250 nan 0.000 0.444 101 Y N -0.710 119.454 120.300 -0.227 0.000 2.651 101 Y HA -0.103 4.447 4.550 -0.001 0.000 0.296 101 Y C 0.995 176.164 175.900 -1.220 0.000 1.150 101 Y CA 0.407 58.125 58.100 -0.637 0.000 1.348 101 Y CB 0.088 38.120 38.460 -0.713 0.000 0.983 101 Y HN 0.123 nan 8.280 nan 0.000 0.555 102 F N -2.837 116.975 119.950 -0.230 0.000 2.856 102 F HA 0.234 4.759 4.527 -0.002 0.000 0.338 102 F C 0.255 175.855 175.800 -0.333 0.000 1.100 102 F CA -0.506 57.285 58.000 -0.347 0.000 1.150 102 F CB -0.223 38.707 39.000 -0.116 0.000 1.101 102 F HN 0.079 nan 8.300 nan 0.000 0.548 103 H N -1.026 118.114 119.070 0.117 0.000 3.080 103 H HA -0.181 4.374 4.556 -0.002 0.000 0.254 103 H C 0.343 175.723 175.328 0.086 0.000 1.179 103 H CA 0.363 56.460 56.048 0.081 0.000 1.144 103 H CB -1.783 28.020 29.762 0.068 0.000 1.261 103 H HN 0.387 nan 8.280 nan 0.000 0.333 104 E N 1.713 122.014 120.200 0.169 0.000 2.436 104 E HA 0.186 4.535 4.350 -0.001 0.000 0.262 104 E C 1.007 177.661 176.600 0.091 0.000 1.063 104 E CA 1.047 57.512 56.400 0.108 0.000 0.944 104 E CB 0.772 30.515 29.700 0.071 0.000 0.950 104 E HN 0.434 nan 8.360 nan 0.000 0.444 105 T N -1.763 112.826 114.554 0.058 0.000 2.831 105 T HA 0.174 4.523 4.350 -0.001 0.000 0.287 105 T C 0.424 175.147 174.700 0.037 0.000 1.070 105 T CA -0.887 61.245 62.100 0.054 0.000 1.010 105 T CB 1.098 69.997 68.868 0.051 0.000 1.264 105 T HN 0.200 nan 8.240 nan 0.000 0.532 106 D N 0.262 120.692 120.400 0.050 0.000 2.123 106 D HA -0.114 4.525 4.640 -0.001 0.000 0.196 106 D C 1.869 178.195 176.300 0.043 0.000 0.992 106 D CA 1.070 55.109 54.000 0.065 0.000 0.833 106 D CB -0.066 40.781 40.800 0.079 0.000 0.954 106 D HN 0.564 nan 8.370 nan 0.000 0.455 107 E N 0.789 121.005 120.200 0.027 0.000 2.070 107 E HA -0.172 4.177 4.350 -0.001 0.000 0.197 107 E C 1.616 178.201 176.600 -0.024 0.000 1.004 107 E CA 1.058 57.462 56.400 0.006 0.000 0.805 107 E CB -0.101 29.600 29.700 0.002 0.000 0.744 107 E HN 0.257 nan 8.360 nan 0.000 0.451 108 D N -0.200 120.182 120.400 -0.031 0.000 2.117 108 D HA -0.115 4.525 4.640 -0.001 0.000 0.197 108 D C 2.085 178.337 176.300 -0.081 0.000 0.987 108 D CA 0.695 54.653 54.000 -0.070 0.000 0.829 108 D CB -0.225 40.548 40.800 -0.045 0.000 0.961 108 D HN 0.020 nan 8.370 nan 0.000 0.460 109 V N 0.792 120.669 119.914 -0.062 0.000 2.490 109 V HA -0.208 3.911 4.120 -0.001 0.000 0.250 109 V C 2.469 178.498 176.094 -0.107 0.000 1.061 109 V CA 1.483 63.716 62.300 -0.112 0.000 1.064 109 V CB -0.433 31.305 31.823 -0.142 0.000 0.670 109 V HN 0.165 nan 8.190 nan 0.000 0.461 110 R N 0.091 120.574 120.500 -0.029 0.000 2.062 110 R HA -0.151 4.188 4.340 -0.001 0.000 0.231 110 R C 2.348 178.629 176.300 -0.031 0.000 1.136 110 R CA 1.531 57.643 56.100 0.020 0.000 0.948 110 R CB -0.181 30.150 30.300 0.051 0.000 0.845 110 R HN 0.421 nan 8.270 nan 0.000 0.430 111 E N 0.953 121.111 120.200 -0.070 0.000 2.118 111 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 111 E C 1.883 178.409 176.600 -0.123 0.000 0.992 111 E CA 1.324 57.656 56.400 -0.113 0.000 0.804 111 E CB -0.034 29.555 29.700 -0.185 0.000 0.741 111 E HN 0.407 nan 8.360 nan 0.000 0.458 112 K N 0.172 120.497 120.400 -0.125 0.000 2.062 112 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 112 K C 2.201 178.748 176.600 -0.089 0.000 1.051 112 K CA 0.456 56.673 56.287 -0.116 0.000 0.941 112 K CB -0.203 32.226 32.500 -0.118 0.000 0.719 112 K HN -0.004 nan 8.250 nan 0.000 0.440 113 L N 2.023 123.191 121.223 -0.091 0.000 2.042 113 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 113 L C 2.490 179.342 176.870 -0.031 0.000 1.076 113 L CA 1.746 56.545 54.840 -0.068 0.000 0.749 113 L CB -0.498 41.525 42.059 -0.059 0.000 0.893 113 L HN 0.204 nan 8.230 nan 0.000 0.432 114 Q N -0.918 118.867 119.800 -0.026 0.000 2.084 114 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 114 Q C 2.124 178.109 176.000 -0.024 0.000 0.978 114 Q CA 1.793 57.587 55.803 -0.016 0.000 0.844 114 Q CB -0.210 28.518 28.738 -0.017 0.000 0.898 114 Q HN 0.628 nan 8.270 nan 0.000 0.426 115 A N 0.180 122.976 122.820 -0.041 0.000 1.902 115 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 115 A C 2.270 179.838 177.584 -0.027 0.000 1.181 115 A CA 1.786 53.801 52.037 -0.037 0.000 0.623 115 A CB -0.726 18.240 19.000 -0.056 0.000 0.818 115 A HN 0.455 nan 8.150 nan 0.000 0.443 116 S N 0.143 115.825 115.700 -0.030 0.000 2.353 116 S HA -0.126 4.343 4.470 -0.001 0.000 0.222 116 S C 1.822 176.411 174.600 -0.018 0.000 1.035 116 S CA 1.591 59.778 58.200 -0.023 0.000 1.025 116 S CB -0.551 62.637 63.200 -0.020 0.000 0.902 116 S HN 0.513 nan 8.310 nan 0.000 0.440 117 L N 1.430 122.644 121.223 -0.015 0.000 2.131 117 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 117 L C 2.491 179.357 176.870 -0.006 0.000 1.092 117 L CA 1.219 56.053 54.840 -0.010 0.000 0.759 117 L CB -0.539 41.517 42.059 -0.005 0.000 0.903 117 L HN 0.340 nan 8.230 nan 0.000 0.435 118 K N 0.288 120.685 120.400 -0.006 0.000 2.362 118 K HA -0.100 4.219 4.320 -0.001 0.000 0.200 118 K C 1.137 177.735 176.600 -0.003 0.000 1.046 118 K CA 0.962 57.247 56.287 -0.002 0.000 0.952 118 K CB 0.161 32.660 32.500 -0.002 0.000 0.753 118 K HN 0.354 nan 8.250 nan 0.000 0.466 119 N N 1.104 119.799 118.700 -0.009 0.000 2.204 119 N HA 0.046 4.786 4.740 -0.001 0.000 0.219 119 N C -0.875 174.625 175.510 -0.016 0.000 1.151 119 N CA 0.101 53.144 53.050 -0.010 0.000 0.867 119 N CB 0.430 38.910 38.487 -0.012 0.000 1.043 119 N HN 0.250 nan 8.380 nan 0.000 0.516 120 N N 0.587 119.277 118.700 -0.017 0.000 2.780 120 N HA -0.143 4.596 4.740 -0.001 0.000 0.248 120 N C -0.872 174.611 175.510 -0.045 0.000 1.102 120 N CA 0.118 53.153 53.050 -0.025 0.000 0.697 120 N CB -1.146 37.329 38.487 -0.021 0.000 1.028 120 N HN 0.228 nan 8.380 nan 0.000 0.554 121 L N 0.298 121.496 121.223 -0.042 0.000 2.416 121 L HA 0.409 4.748 4.340 -0.001 0.000 0.262 121 L C 0.594 177.425 176.870 -0.064 0.000 1.093 121 L CA -0.383 54.423 54.840 -0.058 0.000 0.801 121 L CB 0.938 42.980 42.059 -0.027 0.000 1.191 121 L HN -0.001 nan 8.230 nan 0.000 0.459 122 K N 1.253 121.591 120.400 -0.103 0.000 2.339 122 K HA 0.574 4.894 4.320 -0.001 0.000 0.264 122 K C -0.762 175.928 176.600 0.150 0.000 0.986 122 K CA -0.383 55.876 56.287 -0.046 0.000 0.866 122 K CB 1.845 34.160 32.500 -0.307 0.000 1.103 122 K HN 0.637 nan 8.250 nan 0.000 0.441 123 A N 2.595 125.484 122.820 0.115 0.000 2.309 123 A HA 0.396 4.715 4.320 -0.001 0.000 0.298 123 A C -0.347 177.294 177.584 0.095 0.000 1.165 123 A CA -0.598 51.503 52.037 0.107 0.000 0.821 123 A CB 0.807 19.811 19.000 0.008 0.000 1.102 123 A HN 0.494 nan 8.150 nan 0.000 0.500 124 V N 4.677 124.641 119.914 0.084 0.000 2.240 124 V HA 0.180 4.300 4.120 -0.001 0.000 0.265 124 V C -0.156 175.889 176.094 -0.082 0.000 1.073 124 V CA -0.248 62.038 62.300 -0.024 0.000 0.857 124 V CB 0.736 32.549 31.823 -0.017 0.000 1.114 124 V HN 0.642 nan 8.190 nan 0.000 0.469 125 V N 4.062 123.922 119.914 -0.089 0.000 2.546 125 V HA 0.334 4.453 4.120 -0.001 0.000 0.284 125 V C 0.394 176.450 176.094 -0.063 0.000 1.050 125 V CA -0.261 61.952 62.300 -0.145 0.000 0.981 125 V CB 1.189 32.809 31.823 -0.339 0.000 0.990 125 V HN 0.845 nan 8.190 nan 0.000 0.474 126 C N 4.822 124.078 119.300 -0.074 0.000 2.630 126 C HA 1.023 5.482 4.460 -0.001 0.000 0.346 126 C C -0.259 174.768 174.990 0.061 0.000 1.245 126 C CA -0.697 58.242 59.018 -0.131 0.000 1.804 126 C CB 1.056 28.689 27.740 -0.178 0.000 2.279 126 C HN 0.958 nan 8.230 nan 0.000 0.498 127 F N -1.743 118.204 119.950 -0.005 0.000 3.265 127 F HA 0.787 5.313 4.527 -0.001 0.000 0.328 127 F C -0.408 175.381 175.800 -0.018 0.000 1.117 127 F CA -0.252 57.770 58.000 0.035 0.000 0.850 127 F CB 0.730 39.811 39.000 0.136 0.000 1.470 127 F HN 1.234 nan 8.300 nan 0.000 0.473 128 G N 0.938 109.958 108.800 0.366 0.000 2.277 128 G HA2 0.419 4.378 3.960 -0.001 0.000 0.272 128 G HA3 0.419 4.378 3.960 -0.001 0.000 0.272 128 G C -1.487 173.518 174.900 0.175 0.000 1.692 128 G CA -0.512 44.699 45.100 0.184 0.000 0.926 128 G HN 1.109 nan 8.290 nan 0.000 0.720 129 E N 1.091 121.458 120.200 0.279 0.000 2.425 129 E HA 0.442 4.791 4.350 -0.001 0.000 0.258 129 E C 0.739 177.436 176.600 0.160 0.000 1.151 129 E CA 0.394 56.912 56.400 0.197 0.000 0.958 129 E CB 1.047 30.859 29.700 0.186 0.000 0.968 129 E HN 1.048 nan 8.360 nan 0.000 0.451 130 S N 1.277 117.045 115.700 0.113 0.000 2.713 130 S HA 0.144 4.614 4.470 -0.001 0.000 0.277 130 S C 1.113 175.804 174.600 0.151 0.000 1.168 130 S CA -0.473 57.776 58.200 0.082 0.000 0.994 130 S CB 0.893 64.119 63.200 0.042 0.000 1.054 130 S HN 0.588 nan 8.310 nan 0.000 0.555 131 L N 0.896 122.193 121.223 0.123 0.000 1.994 131 L HA 0.013 4.353 4.340 -0.001 0.000 0.208 131 L C 2.562 179.496 176.870 0.107 0.000 1.071 131 L CA 2.444 57.381 54.840 0.162 0.000 0.745 131 L CB -1.393 40.724 42.059 0.096 0.000 0.892 131 L HN 1.021 nan 8.230 nan 0.000 0.431 132 E N -1.058 119.181 120.200 0.066 0.000 2.077 132 E HA -0.275 4.074 4.350 -0.001 0.000 0.193 132 E C 2.100 178.722 176.600 0.038 0.000 0.989 132 E CA 1.421 57.847 56.400 0.044 0.000 0.800 132 E CB -0.157 29.562 29.700 0.032 0.000 0.746 132 E HN 0.707 nan 8.360 nan 0.000 0.452 133 Q N 0.067 119.894 119.800 0.046 0.000 2.096 133 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 133 Q C 2.367 178.377 176.000 0.017 0.000 0.982 133 Q CA 1.480 57.305 55.803 0.036 0.000 0.850 133 Q CB -0.195 28.575 28.738 0.053 0.000 0.901 133 Q HN 0.178 nan 8.270 nan 0.000 0.422 134 R N 0.967 121.477 120.500 0.017 0.000 2.092 134 R HA -0.132 4.207 4.340 -0.001 0.000 0.231 134 R C 1.720 177.983 176.300 -0.061 0.000 1.119 134 R CA 1.169 57.230 56.100 -0.065 0.000 0.970 134 R CB 0.089 30.292 30.300 -0.161 0.000 0.864 134 R HN 0.285 nan 8.270 nan 0.000 0.440 135 E N -0.086 120.106 120.200 -0.014 0.000 2.333 135 E HA -0.153 4.196 4.350 -0.001 0.000 0.198 135 E C 1.050 177.641 176.600 -0.014 0.000 1.007 135 E CA 0.628 57.022 56.400 -0.010 0.000 0.845 135 E CB 0.252 29.962 29.700 0.016 0.000 0.766 135 E HN 0.389 nan 8.360 nan 0.000 0.507 136 Q N 0.174 119.967 119.800 -0.012 0.000 2.246 136 Q HA 0.062 4.402 4.340 -0.001 0.000 0.202 136 Q C -0.156 175.831 176.000 -0.021 0.000 0.883 136 Q CA -0.093 55.703 55.803 -0.011 0.000 0.952 136 Q CB 0.271 29.008 28.738 -0.002 0.000 1.078 136 Q HN 0.177 nan 8.270 nan 0.000 0.493 137 N N 1.726 120.403 118.700 -0.037 0.000 2.725 137 N HA -0.172 4.568 4.740 -0.001 0.000 0.251 137 N C -0.315 175.174 175.510 -0.035 0.000 1.031 137 N CA 0.757 53.779 53.050 -0.047 0.000 0.720 137 N CB -0.665 37.797 38.487 -0.040 0.000 0.930 137 N HN 0.423 nan 8.380 nan 0.000 0.543 138 K N -0.740 119.643 120.400 -0.028 0.000 2.537 138 K HA 0.143 4.463 4.320 -0.001 0.000 0.206 138 K C 1.147 177.744 176.600 -0.005 0.000 1.041 138 K CA -0.103 56.176 56.287 -0.013 0.000 1.090 138 K CB 0.591 33.091 32.500 -0.001 0.000 0.833 138 K HN 0.131 nan 8.250 nan 0.000 0.493 139 T N 2.055 116.596 114.554 -0.021 0.000 2.520 139 T HA -0.151 4.199 4.350 -0.001 0.000 0.258 139 T C 1.841 176.548 174.700 0.012 0.000 1.125 139 T CA 1.156 63.256 62.100 0.001 0.000 1.206 139 T CB -0.213 68.627 68.868 -0.046 0.000 0.864 139 T HN 0.168 nan 8.240 nan 0.000 0.400 140 I N 1.188 121.749 120.570 -0.016 0.000 2.182 140 I HA -0.324 3.845 4.170 -0.001 0.000 0.248 140 I C 2.775 178.881 176.117 -0.019 0.000 1.073 140 I CA 1.814 63.101 61.300 -0.021 0.000 1.335 140 I CB -0.478 37.503 38.000 -0.032 0.000 1.031 140 I HN 0.468 nan 8.210 nan 0.000 0.420 141 E N 0.782 120.974 120.200 -0.014 0.000 2.017 141 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 141 E C 2.282 178.878 176.600 -0.008 0.000 0.997 141 E CA 2.000 58.391 56.400 -0.014 0.000 0.804 141 E CB 0.065 29.759 29.700 -0.010 0.000 0.757 141 E HN 0.277 nan 8.360 nan 0.000 0.448 142 V N 1.868 121.792 119.914 0.016 0.000 2.287 142 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 142 V C 2.424 178.532 176.094 0.025 0.000 1.053 142 V CA 1.479 63.800 62.300 0.035 0.000 1.027 142 V CB -0.513 31.355 31.823 0.075 0.000 0.646 142 V HN 0.420 nan 8.190 nan 0.000 0.447 143 I N 0.468 121.062 120.570 0.041 0.000 2.567 143 I HA -0.175 3.995 4.170 -0.001 0.000 0.257 143 I C 2.327 178.341 176.117 -0.170 0.000 1.184 143 I CA 1.691 62.977 61.300 -0.023 0.000 1.451 143 I CB -1.829 36.211 38.000 0.067 0.000 1.089 143 I HN 0.384 nan 8.210 nan 0.000 0.441 144 T N 0.562 115.052 114.554 -0.107 0.000 2.852 144 T HA -0.125 4.225 4.350 -0.001 0.000 0.256 144 T C 1.958 176.579 174.700 -0.131 0.000 1.038 144 T CA 1.037 63.059 62.100 -0.129 0.000 1.141 144 T CB -0.014 68.804 68.868 -0.083 0.000 0.869 144 T HN 0.269 nan 8.240 nan 0.000 0.439 145 K N 1.080 121.432 120.400 -0.081 0.000 2.063 145 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 145 K C 2.383 178.943 176.600 -0.067 0.000 1.048 145 K CA 1.291 57.543 56.287 -0.058 0.000 0.928 145 K CB -0.044 32.444 32.500 -0.021 0.000 0.713 145 K HN 0.364 nan 8.250 nan 0.000 0.442 146 Q N 0.049 119.801 119.800 -0.080 0.000 1.942 146 Q HA -0.164 4.176 4.340 -0.001 0.000 0.203 146 Q C 2.196 178.116 176.000 -0.133 0.000 0.987 146 Q CA 2.022 57.791 55.803 -0.057 0.000 0.844 146 Q CB -0.249 28.448 28.738 -0.070 0.000 0.911 146 Q HN 0.145 nan 8.270 nan 0.000 0.423 147 V N 1.632 121.294 119.914 -0.421 0.000 2.231 147 V HA -0.299 3.820 4.120 -0.001 0.000 0.248 147 V C 1.948 177.644 176.094 -0.662 0.000 1.054 147 V CA 1.951 63.852 62.300 -0.665 0.000 1.015 147 V CB -0.572 30.897 31.823 -0.590 0.000 0.638 147 V HN 0.350 nan 8.190 nan 0.000 0.444 148 K N 0.035 120.217 120.400 -0.363 0.000 2.589 148 K HA -0.096 4.223 4.320 -0.001 0.000 0.195 148 K C 1.792 178.275 176.600 -0.195 0.000 1.042 148 K CA 0.912 57.044 56.287 -0.258 0.000 0.940 148 K CB -0.300 32.109 32.500 -0.152 0.000 0.776 148 K HN 0.552 nan 8.250 nan 0.000 0.487 149 A N 0.204 122.925 122.820 -0.165 0.000 2.178 149 A HA 0.022 4.341 4.320 -0.001 0.000 0.211 149 A C 1.316 178.975 177.584 0.124 0.000 1.157 149 A CA 0.382 52.434 52.037 0.025 0.000 0.780 149 A CB -0.143 18.943 19.000 0.144 0.000 0.828 149 A HN 0.476 nan 8.150 nan 0.000 0.476 150 F N -5.701 114.221 119.950 -0.047 0.000 2.959 150 F HA 0.243 4.770 4.527 -0.001 0.000 0.393 150 F C 0.956 176.731 175.800 -0.042 0.000 0.957 150 F CA 0.214 58.190 58.000 -0.040 0.000 1.049 150 F CB -0.020 38.958 39.000 -0.037 0.000 1.189 150 F HN -0.140 nan 8.300 nan 0.000 0.563 151 V N 3.317 122.746 119.914 -0.808 0.000 2.794 151 V HA -0.272 3.848 4.120 -0.001 0.000 0.260 151 V C 2.033 178.043 176.094 -0.139 0.000 1.103 151 V CA 2.925 64.933 62.300 -0.488 0.000 1.125 151 V CB -0.622 30.925 31.823 -0.459 0.000 0.702 151 V HN 0.658 nan 8.190 nan 0.000 0.494 152 D N -1.000 119.345 120.400 -0.090 0.000 2.317 152 D HA -0.135 4.504 4.640 -0.001 0.000 0.211 152 D C 1.890 178.206 176.300 0.027 0.000 0.966 152 D CA 0.765 54.761 54.000 -0.008 0.000 0.876 152 D CB -0.235 40.556 40.800 -0.014 0.000 0.927 152 D HN 0.520 nan 8.370 nan 0.000 0.519 153 L N 0.372 121.613 121.223 0.031 0.000 2.418 153 L HA 0.144 4.483 4.340 -0.001 0.000 0.218 153 L C 1.076 177.961 176.870 0.025 0.000 1.125 153 L CA 0.069 54.935 54.840 0.042 0.000 0.835 153 L CB -0.082 42.017 42.059 0.067 0.000 0.953 153 L HN -0.105 nan 8.230 nan 0.000 0.454 154 I N 1.228 121.786 120.570 -0.019 0.000 2.587 154 I HA -0.086 4.083 4.170 -0.001 0.000 0.284 154 I C 0.813 176.950 176.117 0.033 0.000 1.134 154 I CA -0.112 61.113 61.300 -0.125 0.000 1.410 154 I CB 0.660 38.323 38.000 -0.562 0.000 1.392 154 I HN 0.171 nan 8.210 nan 0.000 0.545 155 D N 3.779 124.207 120.400 0.047 0.000 2.259 155 D HA -0.048 4.591 4.640 -0.001 0.000 0.216 155 D C 0.565 176.974 176.300 0.181 0.000 0.961 155 D CA 0.330 54.400 54.000 0.116 0.000 0.878 155 D CB 0.024 40.864 40.800 0.066 0.000 1.009 155 D HN 0.469 nan 8.370 nan 0.000 0.490 156 N N -0.687 118.093 118.700 0.133 0.000 2.531 156 N HA 0.161 4.900 4.740 -0.001 0.000 0.268 156 N C -1.218 174.394 175.510 0.169 0.000 1.023 156 N CA -0.663 52.495 53.050 0.180 0.000 0.896 156 N CB 0.548 39.096 38.487 0.102 0.000 1.233 156 N HN -0.165 nan 8.380 nan 0.000 0.512 157 F N 1.290 121.266 119.950 0.043 0.000 2.738 157 F HA 0.095 4.622 4.527 -0.001 0.000 0.301 157 F C 0.670 176.508 175.800 0.063 0.000 1.269 157 F CA 0.311 58.341 58.000 0.051 0.000 1.441 157 F CB 0.015 39.038 39.000 0.040 0.000 1.101 157 F HN 0.553 nan 8.300 nan 0.000 0.545 158 D N -1.878 118.615 120.400 0.156 0.000 2.500 158 D HA 0.069 4.709 4.640 -0.001 0.000 0.217 158 D C 1.140 177.515 176.300 0.124 0.000 1.159 158 D CA 0.289 54.375 54.000 0.142 0.000 0.828 158 D CB 0.046 40.929 40.800 0.139 0.000 1.039 158 D HN 0.031 nan 8.370 nan 0.000 0.512 159 N N -0.120 118.624 118.700 0.073 0.000 2.203 159 N HA 0.107 4.846 4.740 -0.001 0.000 0.207 159 N C -0.615 174.918 175.510 0.037 0.000 1.130 159 N CA 0.227 53.311 53.050 0.056 0.000 0.861 159 N CB 2.020 40.520 38.487 0.021 0.000 1.005 159 N HN -0.061 nan 8.380 nan 0.000 0.507 160 V N 1.614 121.526 119.914 -0.003 0.000 2.577 160 V HA 0.455 4.574 4.120 -0.001 0.000 0.303 160 V C -0.816 175.253 176.094 -0.043 0.000 1.042 160 V CA -0.804 61.477 62.300 -0.032 0.000 0.872 160 V CB 2.126 33.881 31.823 -0.113 0.000 0.998 160 V HN -0.156 nan 8.190 nan 0.000 0.423 161 I N 5.337 125.867 120.570 -0.067 0.000 2.389 161 I HA 0.441 4.610 4.170 -0.001 0.000 0.288 161 I C -0.099 175.964 176.117 -0.090 0.000 0.999 161 I CA -0.174 61.024 61.300 -0.170 0.000 1.129 161 I CB 1.634 39.305 38.000 -0.548 0.000 1.288 161 I HN 0.371 nan 8.210 nan 0.000 0.444 162 L N 6.190 127.410 121.223 -0.006 0.000 2.371 162 L HA 0.618 4.958 4.340 -0.001 0.000 0.272 162 L C -0.537 176.308 176.870 -0.042 0.000 1.124 162 L CA -0.729 54.167 54.840 0.094 0.000 0.816 162 L CB 1.204 43.409 42.059 0.243 0.000 1.129 162 L HN 0.263 nan 8.230 nan 0.000 0.448 163 V N 2.553 122.371 119.914 -0.159 0.000 2.638 163 V HA 0.246 4.366 4.120 -0.001 0.000 0.306 163 V C -1.128 174.627 176.094 -0.566 0.000 1.052 163 V CA -0.715 61.438 62.300 -0.245 0.000 0.885 163 V CB 1.941 33.646 31.823 -0.196 0.000 0.999 163 V HN 0.463 nan 8.190 nan 0.000 0.424 164 Y N 3.406 123.419 120.300 -0.479 0.000 2.335 164 Y HA 0.530 5.080 4.550 -0.001 0.000 0.339 164 Y C 0.233 175.951 175.900 -0.304 0.000 0.987 164 Y CA -0.647 57.143 58.100 -0.517 0.000 1.140 164 Y CB 1.320 39.674 38.460 -0.176 0.000 1.173 164 Y HN 0.706 nan 8.280 nan 0.000 0.486 165 E N 8.780 128.407 120.200 -0.955 0.000 2.070 165 E HA 0.210 4.559 4.350 -0.001 0.000 0.261 165 E C -2.405 173.652 176.600 -0.904 0.000 0.926 165 E CA -2.279 53.643 56.400 -0.797 0.000 0.760 165 E CB 0.826 30.212 29.700 -0.523 0.000 1.133 165 E HN 0.459 nan 8.360 nan 0.000 0.420 166 P HA -0.033 nan 4.420 nan 0.000 0.235 166 P C 0.604 177.499 177.300 -0.673 0.000 1.720 166 P CA 0.210 63.028 63.100 -0.470 0.000 1.003 166 P CB -0.105 31.468 31.700 -0.211 0.000 1.968 167 L N 0.211 121.149 121.223 -0.476 0.000 2.129 167 L HA -0.143 4.196 4.340 -0.001 0.000 0.212 167 L C 2.457 179.117 176.870 -0.351 0.000 1.087 167 L CA 1.348 55.884 54.840 -0.506 0.000 0.757 167 L CB -1.300 40.514 42.059 -0.409 0.000 0.896 167 L HN 0.364 nan 8.230 nan 0.000 0.434 168 W N 0.259 121.471 121.300 -0.147 0.000 2.596 168 W HA -0.018 4.642 4.660 -0.001 0.000 0.255 168 W C 1.407 177.889 176.519 -0.063 0.000 1.232 168 W CA 0.691 57.992 57.345 -0.073 0.000 1.230 168 W CB -0.849 28.603 29.460 -0.013 0.000 1.141 168 W HN 0.212 nan 8.180 nan 0.000 0.628 169 A N 0.314 122.688 122.820 -0.742 0.000 2.226 169 A HA 0.214 4.533 4.320 -0.001 0.000 0.207 169 A C 1.001 178.351 177.584 -0.390 0.000 1.293 169 A CA -0.303 51.347 52.037 -0.645 0.000 0.968 169 A CB -0.389 18.003 19.000 -1.013 0.000 1.044 169 A HN 0.038 nan 8.150 nan 0.000 0.493 170 I N 2.360 122.686 120.570 -0.408 0.000 3.460 170 I HA 0.070 4.240 4.170 -0.001 0.000 0.321 170 I C 1.155 177.172 176.117 -0.168 0.000 1.148 170 I CA 1.682 62.800 61.300 -0.303 0.000 2.244 170 I CB -2.286 35.455 38.000 -0.432 0.000 1.711 170 I HN 0.530 nan 8.210 nan 0.000 1.079 171 G N 4.628 113.352 108.800 -0.126 0.000 2.799 171 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.271 171 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.271 171 G C 0.272 175.139 174.900 -0.056 0.000 1.067 171 G CA 0.074 45.134 45.100 -0.067 0.000 1.251 171 G HN 0.822 nan 8.290 nan 0.000 0.560 172 T N -2.482 112.038 114.554 -0.055 0.000 4.158 172 T HA 0.512 4.861 4.350 -0.001 0.000 0.319 172 T C 2.243 176.931 174.700 -0.020 0.000 0.880 172 T CA 1.412 63.495 62.100 -0.029 0.000 0.893 172 T CB -0.001 68.854 68.868 -0.021 0.000 1.120 172 T HN 2.366 nan 8.240 nan 0.000 0.613 173 G N 2.450 111.232 108.800 -0.029 0.000 2.435 173 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.245 173 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.245 173 G C 0.259 175.144 174.900 -0.025 0.000 1.073 173 G CA 0.563 45.652 45.100 -0.019 0.000 0.638 173 G HN 0.793 nan 8.290 nan 0.000 0.521 174 K N 0.688 121.068 120.400 -0.034 0.000 2.344 174 K HA 0.480 4.799 4.320 -0.001 0.000 0.260 174 K C -0.250 176.286 176.600 -0.107 0.000 0.988 174 K CA 1.135 57.398 56.287 -0.039 0.000 0.909 174 K CB 0.226 32.705 32.500 -0.035 0.000 0.968 174 K HN 0.245 nan 8.250 nan 0.000 0.505 175 T N 0.145 114.643 114.554 -0.094 0.000 4.128 175 T HA 0.253 4.602 4.350 -0.001 0.000 0.376 175 T C -1.089 173.608 174.700 -0.004 0.000 1.109 175 T CA -0.838 61.200 62.100 -0.105 0.000 1.087 175 T CB 1.313 70.159 68.868 -0.037 0.000 1.190 175 T HN 0.671 nan 8.240 nan 0.000 0.473 176 A N 3.186 125.998 122.820 -0.014 0.000 2.548 176 A HA 0.518 4.837 4.320 -0.001 0.000 0.247 176 A C 1.090 178.756 177.584 0.136 0.000 1.067 176 A CA 0.105 52.296 52.037 0.257 0.000 0.757 176 A CB -0.289 18.962 19.000 0.419 0.000 0.996 176 A HN 0.995 nan 8.150 nan 0.000 0.504 177 T N 1.257 115.892 114.554 0.136 0.000 2.918 177 T HA 0.333 4.683 4.350 -0.001 0.000 0.302 177 T C -1.785 172.899 174.700 -0.027 0.000 1.045 177 T CA -1.235 60.890 62.100 0.042 0.000 1.114 177 T CB 0.706 69.602 68.868 0.047 0.000 0.965 177 T HN 0.362 nan 8.240 nan 0.000 0.540 178 P HA -0.136 nan 4.420 nan 0.000 0.222 178 P C 1.318 178.550 177.300 -0.114 0.000 1.142 178 P CA 0.905 63.916 63.100 -0.149 0.000 0.788 178 P CB 0.105 31.737 31.700 -0.114 0.000 0.767 179 E N -0.777 119.392 120.200 -0.052 0.000 2.166 179 E HA -0.057 4.292 4.350 -0.001 0.000 0.192 179 E C 1.865 178.460 176.600 -0.008 0.000 0.967 179 E CA 0.630 57.010 56.400 -0.032 0.000 0.840 179 E CB -0.857 28.833 29.700 -0.016 0.000 0.795 179 E HN 0.359 nan 8.360 nan 0.000 0.470 180 Q N 1.130 120.948 119.800 0.031 0.000 2.084 180 Q HA -0.036 4.304 4.340 -0.001 0.000 0.202 180 Q C 2.269 178.334 176.000 0.108 0.000 0.978 180 Q CA 1.693 57.541 55.803 0.075 0.000 0.844 180 Q CB -0.274 28.560 28.738 0.159 0.000 0.898 180 Q HN 0.343 nan 8.270 nan 0.000 0.426 181 A N 1.149 124.035 122.820 0.110 0.000 1.851 181 A HA -0.311 4.008 4.320 -0.001 0.000 0.216 181 A C 2.091 179.704 177.584 0.048 0.000 1.195 181 A CA 1.849 53.977 52.037 0.153 0.000 0.622 181 A CB -0.838 18.091 19.000 -0.118 0.000 0.831 181 A HN 0.320 nan 8.150 nan 0.000 0.444 182 Q N 0.224 119.979 119.800 -0.077 0.000 2.182 182 Q HA -0.226 4.114 4.340 -0.001 0.000 0.213 182 Q C 1.745 177.758 176.000 0.022 0.000 1.000 182 Q CA 2.357 58.120 55.803 -0.067 0.000 0.889 182 Q CB -0.805 27.893 28.738 -0.067 0.000 0.932 182 Q HN 0.671 nan 8.270 nan 0.000 0.415 183 L N -1.094 120.135 121.223 0.010 0.000 1.970 183 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 183 L C 2.407 179.270 176.870 -0.011 0.000 1.071 183 L CA 1.446 56.285 54.840 -0.000 0.000 0.751 183 L CB -0.754 41.294 42.059 -0.018 0.000 0.889 183 L HN 0.127 nan 8.230 nan 0.000 0.432 184 V N -0.776 119.107 119.914 -0.052 0.000 2.324 184 V HA -0.353 3.766 4.120 -0.001 0.000 0.250 184 V C 2.380 178.408 176.094 -0.110 0.000 1.060 184 V CA 1.991 64.182 62.300 -0.183 0.000 1.042 184 V CB -0.836 30.654 31.823 -0.555 0.000 0.650 184 V HN 0.421 nan 8.190 nan 0.000 0.450 185 H N 0.401 119.388 119.070 -0.138 0.000 2.254 185 H HA -0.207 4.348 4.556 -0.001 0.000 0.294 185 H C 2.348 177.675 175.328 -0.002 0.000 1.071 185 H CA 2.349 58.380 56.048 -0.029 0.000 1.228 185 H CB -0.317 29.461 29.762 0.027 0.000 1.358 185 H HN 0.272 nan 8.280 nan 0.000 0.495 186 K N 0.115 120.596 120.400 0.136 0.000 2.218 186 K HA -0.235 4.085 4.320 -0.001 0.000 0.205 186 K C 1.979 178.597 176.600 0.029 0.000 1.046 186 K CA 1.679 58.009 56.287 0.071 0.000 0.933 186 K CB 0.053 32.581 32.500 0.048 0.000 0.728 186 K HN 0.165 nan 8.250 nan 0.000 0.454 187 E N 0.623 120.827 120.200 0.006 0.000 2.158 187 E HA -0.056 4.294 4.350 -0.001 0.000 0.191 187 E C 1.666 178.255 176.600 -0.018 0.000 0.982 187 E CA 0.815 57.205 56.400 -0.017 0.000 0.823 187 E CB 0.032 29.709 29.700 -0.039 0.000 0.766 187 E HN 0.315 nan 8.360 nan 0.000 0.468 188 I N 0.021 120.583 120.570 -0.014 0.000 2.163 188 I HA -0.256 3.914 4.170 -0.001 0.000 0.240 188 I C 2.619 178.743 176.117 0.012 0.000 1.081 188 I CA 1.274 62.577 61.300 0.006 0.000 1.353 188 I CB -0.309 37.725 38.000 0.057 0.000 1.054 188 I HN 0.082 nan 8.210 nan 0.000 0.407 189 R N 1.598 122.115 120.500 0.029 0.000 2.091 189 R HA -0.253 4.087 4.340 -0.001 0.000 0.238 189 R C 2.356 178.667 176.300 0.019 0.000 1.136 189 R CA 1.934 58.059 56.100 0.042 0.000 0.959 189 R CB -0.217 30.118 30.300 0.058 0.000 0.856 189 R HN 0.216 nan 8.270 nan 0.000 0.437 190 K N 0.551 120.954 120.400 0.006 0.000 2.009 190 K HA -0.178 4.141 4.320 -0.001 0.000 0.210 190 K C 2.040 178.629 176.600 -0.019 0.000 1.049 190 K CA 2.149 58.431 56.287 -0.008 0.000 0.929 190 K CB -0.250 32.243 32.500 -0.012 0.000 0.714 190 K HN 0.246 nan 8.250 nan 0.000 0.440 191 I N 1.107 121.659 120.570 -0.028 0.000 2.236 191 I HA -0.328 3.841 4.170 -0.001 0.000 0.249 191 I C 2.229 178.321 176.117 -0.042 0.000 1.102 191 I CA 1.186 62.456 61.300 -0.049 0.000 1.365 191 I CB -0.316 37.638 38.000 -0.077 0.000 1.051 191 I HN 0.043 nan 8.210 nan 0.000 0.420 192 V N 0.686 120.592 119.914 -0.013 0.000 2.307 192 V HA -0.273 3.846 4.120 -0.001 0.000 0.245 192 V C 2.542 178.634 176.094 -0.004 0.000 1.045 192 V CA 1.796 64.109 62.300 0.022 0.000 1.024 192 V CB -0.804 31.073 31.823 0.090 0.000 0.651 192 V HN 0.420 nan 8.190 nan 0.000 0.449 193 K N 0.463 120.853 120.400 -0.017 0.000 2.044 193 K HA -0.254 4.065 4.320 -0.001 0.000 0.210 193 K C 1.486 178.059 176.600 -0.046 0.000 1.049 193 K CA 2.232 58.496 56.287 -0.040 0.000 0.927 193 K CB -0.341 32.141 32.500 -0.029 0.000 0.713 193 K HN 0.454 nan 8.250 nan 0.000 0.443 194 D N -0.242 120.136 120.400 -0.038 0.000 2.349 194 D HA -0.047 4.592 4.640 -0.001 0.000 0.224 194 D C 0.893 177.169 176.300 -0.040 0.000 1.029 194 D CA 0.844 54.822 54.000 -0.038 0.000 0.879 194 D CB 0.532 41.312 40.800 -0.035 0.000 0.906 194 D HN 0.429 nan 8.370 nan 0.000 0.528 195 T N -4.383 110.147 114.554 -0.040 0.000 3.337 195 T HA 0.304 4.653 4.350 -0.001 0.000 0.299 195 T C 0.896 175.584 174.700 -0.020 0.000 0.998 195 T CA -0.364 61.714 62.100 -0.036 0.000 0.948 195 T CB -0.486 68.352 68.868 -0.051 0.000 1.170 195 T HN 0.100 nan 8.240 nan 0.000 0.508 196 C N -0.363 118.911 119.300 -0.044 0.000 5.325 196 C HA 0.681 5.140 4.460 -0.001 0.000 0.443 196 C C 0.984 175.877 174.990 -0.160 0.000 1.221 196 C CA 0.076 59.043 59.018 -0.085 0.000 2.364 196 C CB 0.299 27.990 27.740 -0.081 0.000 2.902 196 C HN 1.168 nan 8.230 nan 0.000 0.470 197 G N 1.543 110.263 108.800 -0.134 0.000 3.187 197 G HA2 0.086 4.046 3.960 -0.001 0.000 0.682 197 G HA3 0.086 4.046 3.960 -0.001 0.000 0.682 197 G C 0.017 174.836 174.900 -0.134 0.000 1.266 197 G CA 0.517 45.540 45.100 -0.129 0.000 0.902 197 G HN 0.381 nan 8.290 nan 0.000 0.589 198 E N 1.204 121.352 120.200 -0.087 0.000 2.245 198 E HA -0.363 3.987 4.350 -0.001 0.000 0.217 198 E C 2.193 178.744 176.600 -0.082 0.000 1.069 198 E CA 2.729 59.088 56.400 -0.068 0.000 0.877 198 E CB -0.019 29.651 29.700 -0.049 0.000 0.757 198 E HN 0.555 nan 8.360 nan 0.000 0.464 199 K N 0.093 120.430 120.400 -0.105 0.000 1.973 199 K HA -0.203 4.116 4.320 -0.001 0.000 0.212 199 K C 2.191 178.695 176.600 -0.161 0.000 1.047 199 K CA 2.095 58.316 56.287 -0.110 0.000 0.937 199 K CB -0.480 31.953 32.500 -0.112 0.000 0.721 199 K HN 0.111 nan 8.250 nan 0.000 0.440 200 Q N 0.050 119.659 119.800 -0.318 0.000 2.047 200 Q HA -0.189 4.151 4.340 -0.001 0.000 0.211 200 Q C 2.096 177.948 176.000 -0.246 0.000 1.005 200 Q CA 2.579 58.016 55.803 -0.611 0.000 0.866 200 Q CB -0.931 27.061 28.738 -1.244 0.000 0.938 200 Q HN 0.469 nan 8.270 nan 0.000 0.414 201 A N 0.523 123.263 122.820 -0.133 0.000 1.978 201 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 201 A C 1.706 179.316 177.584 0.044 0.000 1.170 201 A CA 1.630 53.680 52.037 0.022 0.000 0.636 201 A CB -0.503 18.501 19.000 0.007 0.000 0.810 201 A HN 0.338 nan 8.150 nan 0.000 0.448 202 N N -0.328 118.375 118.700 0.005 0.000 2.521 202 N HA -0.071 4.668 4.740 -0.001 0.000 0.188 202 N C 1.523 177.062 175.510 0.047 0.000 1.146 202 N CA 1.200 54.265 53.050 0.026 0.000 0.893 202 N CB 0.106 38.596 38.487 0.005 0.000 0.975 202 N HN 0.932 nan 8.380 nan 0.000 0.451 203 Q N -0.874 118.967 119.800 0.068 0.000 2.245 203 Q HA 0.220 4.559 4.340 -0.001 0.000 0.250 203 Q C 0.634 176.737 176.000 0.172 0.000 0.830 203 Q CA -0.144 55.721 55.803 0.103 0.000 0.950 203 Q CB 0.535 29.325 28.738 0.086 0.000 1.124 203 Q HN 0.138 nan 8.270 nan 0.000 0.502 204 I N 2.669 123.381 120.570 0.236 0.000 2.441 204 I HA 0.237 4.406 4.170 -0.001 0.000 0.287 204 I C -0.587 175.626 176.117 0.159 0.000 1.049 204 I CA -0.670 60.779 61.300 0.249 0.000 1.381 204 I CB 0.754 38.967 38.000 0.356 0.000 1.409 204 I HN 0.104 nan 8.210 nan 0.000 0.523 205 R N 7.145 127.715 120.500 0.116 0.000 2.390 205 R HA 0.537 4.876 4.340 -0.001 0.000 0.291 205 R C -0.947 175.390 176.300 0.062 0.000 1.070 205 R CA 0.014 56.174 56.100 0.099 0.000 1.014 205 R CB 0.798 31.151 30.300 0.090 0.000 1.007 205 R HN 0.554 nan 8.270 nan 0.000 0.466 206 I N 4.693 125.324 120.570 0.101 0.000 2.439 206 I HA 0.253 4.422 4.170 -0.001 0.000 0.283 206 I C -0.469 175.752 176.117 0.174 0.000 1.023 206 I CA -0.494 60.844 61.300 0.062 0.000 1.100 206 I CB 1.046 39.039 38.000 -0.013 0.000 1.238 206 I HN 0.288 nan 8.210 nan 0.000 0.445 207 L N 5.055 126.351 121.223 0.121 0.000 2.421 207 L HA 0.367 4.706 4.340 -0.001 0.000 0.263 207 L C -0.458 176.661 176.870 0.415 0.000 1.122 207 L CA -0.728 54.254 54.840 0.236 0.000 0.804 207 L CB 0.707 42.834 42.059 0.114 0.000 1.150 207 L HN 0.438 nan 8.230 nan 0.000 0.457 208 Y N -0.214 120.306 120.300 0.367 0.000 2.310 208 Y HA 0.453 5.003 4.550 -0.001 0.000 0.326 208 Y C 0.738 176.772 175.900 0.222 0.000 1.151 208 Y CA -0.711 57.617 58.100 0.380 0.000 1.195 208 Y CB 1.831 40.477 38.460 0.309 0.000 1.210 208 Y HN 0.557 nan 8.280 nan 0.000 0.483 209 G N 2.838 111.267 108.800 -0.617 0.000 2.944 209 G HA2 0.203 4.162 3.960 -0.001 0.000 0.220 209 G HA3 0.203 4.162 3.960 -0.001 0.000 0.220 209 G C 0.626 175.082 174.900 -0.739 0.000 1.100 209 G CA 0.212 44.987 45.100 -0.542 0.000 0.780 209 G HN 1.038 nan 8.290 nan 0.000 0.539 210 G N 0.457 108.375 108.800 -1.471 0.000 2.744 210 G HA2 0.296 4.255 3.960 -0.001 0.000 0.257 210 G HA3 0.296 4.255 3.960 -0.001 0.000 0.257 210 G C 0.356 175.058 174.900 -0.329 0.000 1.244 210 G CA 0.359 44.984 45.100 -0.791 0.000 0.916 210 G HN 0.288 nan 8.290 nan 0.000 0.564 211 S N -1.466 114.170 115.700 -0.106 0.000 2.525 211 S HA 0.306 4.775 4.470 -0.001 0.000 0.285 211 S C 0.077 174.698 174.600 0.035 0.000 1.283 211 S CA -0.545 57.637 58.200 -0.029 0.000 1.072 211 S CB -0.016 63.170 63.200 -0.023 0.000 0.867 211 S HN 0.470 nan 8.310 nan 0.000 0.492 212 V N 5.739 125.647 119.914 -0.009 0.000 2.715 212 V HA 0.711 4.830 4.120 -0.001 0.000 0.310 212 V C -0.326 175.718 176.094 -0.084 0.000 1.054 212 V CA -0.801 61.448 62.300 -0.085 0.000 0.928 212 V CB 1.922 33.598 31.823 -0.245 0.000 1.007 212 V HN 1.072 nan 8.190 nan 0.000 0.437 213 N N -0.183 118.442 118.700 -0.126 0.000 3.355 213 N HA 0.159 4.898 4.740 -0.001 0.000 0.238 213 N C 0.513 175.974 175.510 -0.082 0.000 1.466 213 N CA -0.139 52.872 53.050 -0.066 0.000 0.882 213 N CB 0.704 39.181 38.487 -0.017 0.000 1.406 213 N HN 0.443 nan 8.380 nan 0.000 0.500 214 T N -2.078 112.453 114.554 -0.039 0.000 2.684 214 T HA -0.274 4.075 4.350 -0.001 0.000 0.267 214 T C 0.957 175.633 174.700 -0.039 0.000 1.032 214 T CA 2.188 64.266 62.100 -0.036 0.000 1.155 214 T CB -0.568 68.296 68.868 -0.007 0.000 0.857 214 T HN 0.613 nan 8.240 nan 0.000 0.457 215 E N 2.168 122.349 120.200 -0.033 0.000 2.107 215 E HA -0.016 4.333 4.350 -0.001 0.000 0.191 215 E C 2.072 178.648 176.600 -0.040 0.000 0.982 215 E CA 1.250 57.632 56.400 -0.029 0.000 0.809 215 E CB -0.295 29.393 29.700 -0.019 0.000 0.756 215 E HN 0.883 nan 8.360 nan 0.000 0.459 216 N N -0.447 118.217 118.700 -0.060 0.000 2.250 216 N HA -0.042 4.697 4.740 -0.001 0.000 0.190 216 N C 1.561 177.013 175.510 -0.098 0.000 1.116 216 N CA 0.637 53.645 53.050 -0.070 0.000 0.881 216 N CB -0.845 37.601 38.487 -0.069 0.000 1.006 216 N HN 0.328 nan 8.380 nan 0.000 0.491 217 C N 0.624 119.838 119.300 -0.145 0.000 2.367 217 C HA -0.182 4.278 4.460 -0.001 0.000 0.276 217 C C 2.841 177.839 174.990 0.013 0.000 1.195 217 C CA 1.399 60.302 59.018 -0.192 0.000 1.756 217 C CB -1.589 26.012 27.740 -0.231 0.000 2.046 217 C HN 0.586 nan 8.230 nan 0.000 0.453 218 S N 1.185 116.888 115.700 0.005 0.000 2.399 218 S HA -0.179 4.290 4.470 -0.001 0.000 0.231 218 S C 1.934 176.537 174.600 0.004 0.000 1.022 218 S CA 1.736 59.948 58.200 0.020 0.000 0.983 218 S CB -1.058 62.146 63.200 0.007 0.000 0.803 218 S HN 0.814 nan 8.310 nan 0.000 0.480 219 S N 0.593 116.283 115.700 -0.016 0.000 2.481 219 S HA 0.176 4.646 4.470 -0.001 0.000 0.231 219 S C 1.564 176.136 174.600 -0.046 0.000 0.996 219 S CA 0.470 58.653 58.200 -0.030 0.000 0.942 219 S CB -0.465 62.711 63.200 -0.039 0.000 0.768 219 S HN 0.569 nan 8.310 nan 0.000 0.520 220 L N 0.039 121.243 121.223 -0.032 0.000 2.189 220 L HA 0.227 4.567 4.340 -0.001 0.000 0.199 220 L C 2.249 179.107 176.870 -0.020 0.000 1.074 220 L CA 0.449 55.260 54.840 -0.049 0.000 0.783 220 L CB -0.481 41.566 42.059 -0.019 0.000 0.955 220 L HN 0.274 nan 8.230 nan 0.000 0.460 221 I N 0.380 120.981 120.570 0.053 0.000 2.248 221 I HA -0.350 3.819 4.170 -0.001 0.000 0.248 221 I C 2.552 178.563 176.117 -0.177 0.000 1.107 221 I CA 1.615 62.789 61.300 -0.209 0.000 1.373 221 I CB -0.397 37.390 38.000 -0.355 0.000 1.055 221 I HN 0.352 nan 8.210 nan 0.000 0.418 222 Q N 0.084 119.848 119.800 -0.061 0.000 2.234 222 Q HA -0.188 4.151 4.340 -0.001 0.000 0.206 222 Q C 0.638 176.637 176.000 -0.001 0.000 0.980 222 Q CA 0.720 56.523 55.803 0.000 0.000 0.869 222 Q CB -0.050 28.691 28.738 0.005 0.000 0.912 222 Q HN 0.484 nan 8.270 nan 0.000 0.436 223 Q N 1.128 120.902 119.800 -0.042 0.000 2.349 223 Q HA -0.101 4.238 4.340 -0.001 0.000 0.287 223 Q C 0.856 176.850 176.000 -0.010 0.000 1.044 223 Q CA 0.302 56.076 55.803 -0.049 0.000 0.918 223 Q CB 0.887 29.555 28.738 -0.118 0.000 1.242 223 Q HN 0.328 nan 8.270 nan 0.000 0.405 224 E N 2.038 122.243 120.200 0.008 0.000 2.108 224 E HA -0.228 4.122 4.350 -0.001 0.000 0.203 224 E C 0.113 176.753 176.600 0.068 0.000 1.022 224 E CA 1.615 58.038 56.400 0.039 0.000 0.823 224 E CB 0.335 30.053 29.700 0.030 0.000 0.744 224 E HN 0.551 nan 8.360 nan 0.000 0.456 225 D N -0.758 119.682 120.400 0.066 0.000 2.440 225 D HA 0.144 4.783 4.640 -0.001 0.000 0.216 225 D C 0.096 176.542 176.300 0.243 0.000 1.150 225 D CA -0.136 53.953 54.000 0.150 0.000 0.832 225 D CB 0.756 41.663 40.800 0.178 0.000 0.992 225 D HN 0.159 nan 8.370 nan 0.000 0.502 226 I N 1.867 122.459 120.570 0.037 0.000 2.312 226 I HA 0.058 4.227 4.170 -0.001 0.000 0.291 226 I C 0.540 176.682 176.117 0.042 0.000 1.031 226 I CA -0.145 61.134 61.300 -0.034 0.000 1.293 226 I CB 1.180 39.016 38.000 -0.274 0.000 1.403 226 I HN -0.299 nan 8.210 nan 0.000 0.484 227 D N 5.955 126.434 120.400 0.131 0.000 2.427 227 D HA 0.305 4.944 4.640 -0.001 0.000 0.224 227 D C 0.768 177.019 176.300 -0.081 0.000 1.157 227 D CA 0.304 54.386 54.000 0.136 0.000 0.828 227 D CB 0.998 41.940 40.800 0.236 0.000 0.974 227 D HN 0.855 nan 8.370 nan 0.000 0.498 228 G N 0.689 109.258 108.800 -0.386 0.000 2.260 228 G HA2 0.198 4.157 3.960 -0.001 0.000 0.250 228 G HA3 0.198 4.157 3.960 -0.001 0.000 0.250 228 G C -1.421 173.017 174.900 -0.771 0.000 1.340 228 G CA -0.714 43.860 45.100 -0.878 0.000 1.056 228 G HN 0.174 nan 8.290 nan 0.000 0.471 229 F N -2.423 117.638 119.950 0.185 0.000 2.799 229 F HA 0.660 5.187 4.527 -0.001 0.000 0.316 229 F C -1.041 174.888 175.800 0.214 0.000 1.155 229 F CA -1.211 56.908 58.000 0.199 0.000 0.916 229 F CB 1.563 40.683 39.000 0.200 0.000 1.294 229 F HN 0.712 nan 8.300 nan 0.000 0.447 230 L N 3.245 124.699 121.223 0.384 0.000 2.321 230 L HA 0.631 4.970 4.340 -0.001 0.000 0.272 230 L C -0.868 176.144 176.870 0.236 0.000 1.050 230 L CA -0.647 54.354 54.840 0.269 0.000 0.893 230 L CB 0.579 42.707 42.059 0.115 0.000 1.272 230 L HN 0.511 nan 8.230 nan 0.000 0.435 231 V N 4.884 124.986 119.914 0.313 0.000 2.614 231 V HA 0.466 4.585 4.120 -0.001 0.000 0.291 231 V C 1.212 177.401 176.094 0.159 0.000 1.049 231 V CA 0.395 62.836 62.300 0.235 0.000 1.038 231 V CB 0.628 32.681 31.823 0.383 0.000 0.980 231 V HN 0.817 nan 8.190 nan 0.000 0.481 232 G N 2.629 111.498 108.800 0.116 0.000 2.722 232 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.201 232 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.201 232 G C 0.938 175.895 174.900 0.094 0.000 1.926 232 G CA 0.214 45.376 45.100 0.104 0.000 0.872 232 G HN 0.629 nan 8.290 nan 0.000 0.581 233 N N 0.877 119.620 118.700 0.071 0.000 2.289 233 N HA 0.002 4.741 4.740 -0.001 0.000 0.184 233 N C 2.167 177.714 175.510 0.061 0.000 1.016 233 N CA 1.138 54.218 53.050 0.051 0.000 0.872 233 N CB -0.171 38.337 38.487 0.035 0.000 0.973 233 N HN 0.342 nan 8.380 nan 0.000 0.433 234 A N 0.111 122.986 122.820 0.092 0.000 2.070 234 A HA -0.114 4.205 4.320 -0.001 0.000 0.220 234 A C 2.041 179.750 177.584 0.208 0.000 1.159 234 A CA 1.636 53.761 52.037 0.146 0.000 0.656 234 A CB -0.661 18.435 19.000 0.161 0.000 0.800 234 A HN 0.405 nan 8.150 nan 0.000 0.453 235 S N -0.954 114.791 115.700 0.074 0.000 2.603 235 S HA 0.209 4.678 4.470 -0.001 0.000 0.220 235 S C 1.173 175.794 174.600 0.036 0.000 0.967 235 S CA 0.439 58.487 58.200 -0.253 0.000 0.920 235 S CB -0.364 62.555 63.200 -0.469 0.000 0.773 235 S HN 0.438 nan 8.310 nan 0.000 0.529 236 L N -0.009 121.211 121.223 -0.005 0.000 2.607 236 L HA 0.363 4.703 4.340 -0.001 0.000 0.228 236 L C 0.234 177.044 176.870 -0.099 0.000 1.123 236 L CA 0.061 54.787 54.840 -0.190 0.000 0.890 236 L CB 0.075 42.005 42.059 -0.214 0.000 1.103 236 L HN 0.136 nan 8.230 nan 0.000 0.468 237 K N 0.052 120.495 120.400 0.072 0.000 2.207 237 K HA 0.249 4.569 4.320 -0.001 0.000 0.255 237 K C 0.359 177.124 176.600 0.277 0.000 0.941 237 K CA -0.517 55.837 56.287 0.112 0.000 0.825 237 K CB 1.833 34.394 32.500 0.101 0.000 1.119 237 K HN -0.059 nan 8.250 nan 0.000 0.430 238 E N 0.588 120.921 120.200 0.222 0.000 2.219 238 E HA -0.211 4.139 4.350 -0.001 0.000 0.198 238 E C 1.378 178.163 176.600 0.308 0.000 0.998 238 E CA 1.609 58.202 56.400 0.321 0.000 0.818 238 E CB -0.059 29.750 29.700 0.182 0.000 0.741 238 E HN 0.636 nan 8.360 nan 0.000 0.477 239 S N 0.530 116.361 115.700 0.218 0.000 2.595 239 S HA -0.138 4.332 4.470 -0.001 0.000 0.235 239 S C 1.603 176.303 174.600 0.167 0.000 0.974 239 S CA 0.140 58.432 58.200 0.155 0.000 0.942 239 S CB -0.463 62.800 63.200 0.105 0.000 0.766 239 S HN 0.300 nan 8.310 nan 0.000 0.536 240 F N 3.538 123.538 119.950 0.083 0.000 2.202 240 F HA -0.125 4.402 4.527 -0.001 0.000 0.301 240 F C 2.182 177.914 175.800 -0.112 0.000 1.082 240 F CA 1.280 59.273 58.000 -0.010 0.000 1.313 240 F CB -0.592 38.404 39.000 -0.006 0.000 1.024 240 F HN 0.215 nan 8.300 nan 0.000 0.495 241 V N -2.055 117.788 119.914 -0.118 0.000 2.568 241 V HA -0.263 3.857 4.120 -0.001 0.000 0.253 241 V C 2.023 178.022 176.094 -0.159 0.000 1.072 241 V CA 2.329 64.533 62.300 -0.159 0.000 1.084 241 V CB -0.929 30.912 31.823 0.031 0.000 0.676 241 V HN 0.191 nan 8.190 nan 0.000 0.469 242 D N 0.430 120.767 120.400 -0.105 0.000 2.144 242 D HA 0.005 4.644 4.640 -0.001 0.000 0.200 242 D C 2.066 178.285 176.300 -0.134 0.000 0.978 242 D CA 1.583 55.536 54.000 -0.079 0.000 0.833 242 D CB -0.126 40.656 40.800 -0.029 0.000 0.961 242 D HN 0.538 nan 8.370 nan 0.000 0.470 243 I N 0.435 120.863 120.570 -0.237 0.000 2.202 243 I HA -0.211 3.958 4.170 -0.001 0.000 0.242 243 I C 2.323 178.286 176.117 -0.258 0.000 1.091 243 I CA 0.621 61.768 61.300 -0.254 0.000 1.368 243 I CB -0.146 37.637 38.000 -0.363 0.000 1.058 243 I HN -0.024 nan 8.210 nan 0.000 0.410 244 I N 0.932 121.215 120.570 -0.479 0.000 2.151 244 I HA -0.360 3.809 4.170 -0.001 0.000 0.243 244 I C 2.564 178.564 176.117 -0.194 0.000 1.080 244 I CA 1.642 62.721 61.300 -0.369 0.000 1.339 244 I CB -0.488 37.277 38.000 -0.393 0.000 1.039 244 I HN 0.202 nan 8.210 nan 0.000 0.409 245 K N 0.783 121.100 120.400 -0.139 0.000 2.059 245 K HA -0.234 4.085 4.320 -0.001 0.000 0.212 245 K C 2.145 178.724 176.600 -0.034 0.000 1.050 245 K CA 2.118 58.367 56.287 -0.063 0.000 0.927 245 K CB -0.449 32.029 32.500 -0.037 0.000 0.714 245 K HN 0.440 nan 8.250 nan 0.000 0.447 246 S N 0.360 116.044 115.700 -0.028 0.000 2.488 246 S HA -0.139 4.330 4.470 -0.001 0.000 0.246 246 S C 1.680 176.290 174.600 0.017 0.000 0.992 246 S CA 1.152 59.357 58.200 0.009 0.000 0.963 246 S CB -0.164 63.054 63.200 0.032 0.000 0.754 246 S HN 0.332 nan 8.310 nan 0.000 0.519 247 A N 0.012 122.829 122.820 -0.006 0.000 2.390 247 A HA 0.585 4.904 4.320 -0.001 0.000 0.232 247 A C 0.806 178.460 177.584 0.116 0.000 1.233 247 A CA -0.492 51.568 52.037 0.038 0.000 0.907 247 A CB -0.079 18.866 19.000 -0.092 0.000 0.967 247 A HN 0.562 nan 8.150 nan 0.000 0.512 248 M N 0.000 119.621 119.600 0.035 0.000 2.572 248 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 248 M CA 0.000 55.312 55.300 0.021 0.000 0.988 248 M CB 0.000 32.600 32.600 0.001 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411