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 1tht_1_B DATA FIRST_RESID 4 DATA SEQUENCE QCKTIAHVLR VNNGQELHVW ETPPKENVPF KNNTILIASG FARRMDHFAG DATA SEQUENCE LAEYLSTNGF HVFRYDSLHH XXXXXXXXXE FTMTTGKNSL CTVYHWLQTK DATA SEQUENCE GTQNIGLIAA SLSARVAYEV ISDLELSFLI TAVGVVNLRD TLEKALGFDY DATA SEQUENCE LSLPIDELPN DLDFEGHKLG SEVFVRDCFE HHWDTLDSTL DKVANTSVPL DATA SEQUENCE IAFTANNDDW VKQEEVYDML AHIRTGHCKL YSLLGSSHDL GENLVVLRNF DATA SEQUENCE YQSVTKAAIA MDGGSLEIDV DFIEPDFEQL TIATVNERRL KAEIENRTPE DATA SEQUENCE MA 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.993 176.000 -0.012 0.000 1.003 4 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 4 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 5 C N -0.104 119.188 119.300 -0.013 0.000 2.563 5 C HA 0.887 5.355 4.460 0.013 0.000 0.358 5 C C 1.954 176.943 174.990 -0.001 0.000 1.336 5 C CA 0.350 59.361 59.018 -0.011 0.000 2.454 5 C CB 0.013 27.745 27.740 -0.014 0.000 2.448 5 C HN 1.760 nan 8.230 nan 0.000 0.670 6 K N -0.203 120.197 120.400 -0.001 0.000 2.665 6 K HA 0.175 4.503 4.320 0.013 0.000 0.196 6 K C 0.598 177.209 176.600 0.018 0.000 1.021 6 K CA 0.936 57.225 56.287 0.004 0.000 1.066 6 K CB -1.689 30.808 32.500 -0.006 0.000 0.849 6 K HN 0.881 nan 8.250 nan 0.000 0.500 7 T N 1.142 115.715 114.554 0.032 0.000 2.870 7 T HA 0.431 4.788 4.350 0.013 0.000 0.300 7 T C 0.268 175.009 174.700 0.070 0.000 0.989 7 T CA -0.029 62.109 62.100 0.064 0.000 1.139 7 T CB 0.346 69.268 68.868 0.090 0.000 0.920 7 T HN 0.381 nan 8.240 nan 0.000 0.537 8 I N 2.369 122.979 120.570 0.067 0.000 2.412 8 I HA 0.567 4.745 4.170 0.013 0.000 0.296 8 I C 0.525 176.619 176.117 -0.038 0.000 0.987 8 I CA -0.926 60.368 61.300 -0.010 0.000 1.180 8 I CB 1.452 39.435 38.000 -0.028 0.000 1.340 8 I HN 0.633 nan 8.210 nan 0.000 0.455 9 A N 5.045 127.806 122.820 -0.098 0.000 2.279 9 A HA 0.774 5.102 4.320 0.013 0.000 0.303 9 A C -0.995 176.349 177.584 -0.400 0.000 1.108 9 A CA -0.203 51.755 52.037 -0.132 0.000 0.830 9 A CB 0.356 19.355 19.000 -0.000 0.000 1.106 9 A HN 0.809 nan 8.150 nan 0.000 0.493 10 H N -1.453 117.492 119.070 -0.208 0.000 2.996 10 H HA 0.538 5.101 4.556 0.013 0.000 0.368 10 H C -1.274 173.922 175.328 -0.221 0.000 1.185 10 H CA -0.627 55.342 56.048 -0.131 0.000 1.160 10 H CB 1.908 31.620 29.762 -0.083 0.000 1.820 10 H HN 0.387 nan 8.280 nan 0.000 0.547 11 V N 3.552 123.456 119.914 -0.015 0.000 2.378 11 V HA 0.308 4.436 4.120 0.013 0.000 0.288 11 V C -0.366 175.663 176.094 -0.109 0.000 1.016 11 V CA -0.683 61.604 62.300 -0.022 0.000 0.840 11 V CB 1.113 32.963 31.823 0.045 0.000 0.994 11 V HN 0.484 nan 8.190 nan 0.000 0.431 12 L N 5.200 126.287 121.223 -0.227 0.000 2.289 12 L HA 0.654 5.001 4.340 0.013 0.000 0.285 12 L C 0.283 177.039 176.870 -0.190 0.000 1.049 12 L CA -0.452 54.218 54.840 -0.284 0.000 0.804 12 L CB 1.271 43.039 42.059 -0.485 0.000 1.195 12 L HN 0.562 nan 8.230 nan 0.000 0.428 13 R N 3.415 123.839 120.500 -0.128 0.000 2.343 13 R HA 0.544 4.892 4.340 0.013 0.000 0.320 13 R C -0.858 175.390 176.300 -0.087 0.000 0.956 13 R CA -0.475 55.562 56.100 -0.105 0.000 0.836 13 R CB 1.751 32.017 30.300 -0.058 0.000 1.151 13 R HN 0.537 nan 8.270 nan 0.000 0.450 14 V N 2.268 122.122 119.914 -0.099 0.000 3.036 14 V HA 0.192 4.320 4.120 0.013 0.000 0.308 14 V C 1.481 177.551 176.094 -0.039 0.000 1.070 14 V CA -0.629 61.635 62.300 -0.061 0.000 1.056 14 V CB 1.218 32.999 31.823 -0.071 0.000 1.084 14 V HN 0.919 nan 8.190 nan 0.000 0.471 15 N N 1.752 120.444 118.700 -0.014 0.000 2.659 15 N HA -0.206 4.542 4.740 0.013 0.000 0.194 15 N C 0.548 176.057 175.510 -0.001 0.000 1.140 15 N CA 1.671 54.720 53.050 -0.002 0.000 0.936 15 N CB -1.137 37.354 38.487 0.007 0.000 0.970 15 N HN 1.006 nan 8.380 nan 0.000 0.449 16 N N -2.699 115.994 118.700 -0.012 0.000 2.238 16 N HA 0.274 5.021 4.740 0.013 0.000 0.235 16 N C 0.694 176.217 175.510 0.022 0.000 1.209 16 N CA -0.016 53.040 53.050 0.010 0.000 0.879 16 N CB 0.412 38.904 38.487 0.008 0.000 1.136 16 N HN 0.105 nan 8.380 nan 0.000 0.517 17 G N 0.032 108.827 108.800 -0.008 0.000 2.182 17 G HA2 -0.301 3.666 3.960 0.013 0.000 0.248 17 G HA3 -0.301 3.666 3.960 0.013 0.000 0.248 17 G C -0.628 174.219 174.900 -0.089 0.000 1.042 17 G CA -0.101 45.002 45.100 0.005 0.000 0.775 17 G HN 0.471 nan 8.290 nan 0.000 0.501 18 Q N -0.220 119.449 119.800 -0.218 0.000 2.282 18 Q HA 0.527 4.875 4.340 0.013 0.000 0.260 18 Q C 0.053 175.858 176.000 -0.326 0.000 0.964 18 Q CA -0.523 55.044 55.803 -0.394 0.000 0.880 18 Q CB 1.645 30.122 28.738 -0.435 0.000 1.286 18 Q HN 0.577 nan 8.270 nan 0.000 0.445 19 E N 1.342 121.266 120.200 -0.461 0.000 2.232 19 E HA 0.636 4.994 4.350 0.013 0.000 0.264 19 E C -1.246 174.985 176.600 -0.615 0.000 0.973 19 E CA -0.889 55.244 56.400 -0.445 0.000 0.849 19 E CB 1.826 31.328 29.700 -0.331 0.000 1.198 19 E HN 0.245 nan 8.360 nan 0.000 0.407 20 L N 0.333 121.320 121.223 -0.393 0.000 2.505 20 L HA 0.355 4.703 4.340 0.013 0.000 0.259 20 L C -1.828 174.919 176.870 -0.204 0.000 0.952 20 L CA -0.219 54.456 54.840 -0.275 0.000 0.840 20 L CB 1.899 43.859 42.059 -0.165 0.000 1.358 20 L HN 0.579 nan 8.230 nan 0.000 0.409 21 H N 3.139 122.156 119.070 -0.089 0.000 2.457 21 H HA 0.789 5.353 4.556 0.013 0.000 0.335 21 H C -0.999 174.006 175.328 -0.538 0.000 1.115 21 H CA -1.116 54.725 56.048 -0.345 0.000 1.219 21 H CB 2.009 31.578 29.762 -0.322 0.000 1.471 21 H HN 0.468 nan 8.280 nan 0.000 0.491 22 V N 2.953 122.519 119.914 -0.580 0.000 2.604 22 V HA 0.241 4.369 4.120 0.013 0.000 0.305 22 V C -1.132 174.634 176.094 -0.547 0.000 1.043 22 V CA -1.007 61.061 62.300 -0.387 0.000 0.888 22 V CB 1.342 33.068 31.823 -0.161 0.000 0.995 22 V HN 0.725 nan 8.190 nan 0.000 0.429 23 W N 1.973 123.436 121.300 0.270 0.000 2.538 23 W HA 0.650 5.318 4.660 0.013 0.000 0.322 23 W C -0.032 176.559 176.519 0.120 0.000 1.028 23 W CA -0.429 57.017 57.345 0.169 0.000 1.228 23 W CB 1.241 30.761 29.460 0.100 0.000 1.356 23 W HN 0.589 nan 8.180 nan 0.000 0.452 24 E N 2.230 122.546 120.200 0.194 0.000 2.151 24 E HA 0.483 4.840 4.350 0.013 0.000 0.275 24 E C -0.865 175.721 176.600 -0.022 0.000 0.936 24 E CA -0.352 55.963 56.400 -0.141 0.000 0.777 24 E CB 1.266 30.874 29.700 -0.153 0.000 1.108 24 E HN 0.292 nan 8.360 nan 0.000 0.401 25 T N 6.622 121.163 114.554 -0.021 0.000 2.791 25 T HA 0.368 4.726 4.350 0.013 0.000 0.288 25 T C -2.554 172.189 174.700 0.072 0.000 0.999 25 T CA -1.449 60.678 62.100 0.045 0.000 0.952 25 T CB 1.492 70.400 68.868 0.068 0.000 0.938 25 T HN 0.382 nan 8.240 nan 0.000 0.444 26 P HA 0.299 nan 4.420 nan 0.000 0.274 26 P C -2.549 174.705 177.300 -0.075 0.000 1.237 26 P CA -1.534 61.445 63.100 -0.202 0.000 0.793 26 P CB -0.317 31.245 31.700 -0.229 0.000 0.977 27 P HA 0.169 nan 4.420 nan 0.000 0.272 27 P C -0.548 176.737 177.300 -0.026 0.000 1.230 27 P CA -0.118 62.972 63.100 -0.017 0.000 0.788 27 P CB 0.338 32.020 31.700 -0.029 0.000 0.949 28 K N 1.285 121.678 120.400 -0.012 0.000 2.326 28 K HA 0.057 4.385 4.320 0.013 0.000 0.275 28 K C 1.313 177.902 176.600 -0.018 0.000 1.018 28 K CA 0.155 56.432 56.287 -0.017 0.000 0.962 28 K CB -0.097 32.394 32.500 -0.015 0.000 0.953 28 K HN 0.352 nan 8.250 nan 0.000 0.475 29 E N 1.562 121.752 120.200 -0.017 0.000 2.048 29 E HA -0.206 4.152 4.350 0.013 0.000 0.202 29 E C -0.132 176.464 176.600 -0.007 0.000 1.021 29 E CA 1.770 58.162 56.400 -0.012 0.000 0.825 29 E CB 0.044 29.736 29.700 -0.014 0.000 0.756 29 E HN 0.457 nan 8.360 nan 0.000 0.454 30 N N 0.035 118.729 118.700 -0.010 0.000 2.761 30 N HA 0.145 4.893 4.740 0.013 0.000 0.317 30 N C -0.991 174.515 175.510 -0.008 0.000 1.546 30 N CA 0.022 53.068 53.050 -0.007 0.000 1.015 30 N CB 1.007 39.488 38.487 -0.010 0.000 1.343 30 N HN 0.009 nan 8.380 nan 0.000 0.504 31 V N -1.985 117.925 119.914 -0.007 0.000 2.960 31 V HA 0.734 4.862 4.120 0.013 0.000 0.315 31 V C -2.388 173.704 176.094 -0.003 0.000 1.087 31 V CA -2.314 59.977 62.300 -0.013 0.000 0.982 31 V CB 1.190 32.996 31.823 -0.027 0.000 1.039 31 V HN -0.058 nan 8.190 nan 0.000 0.437 32 P HA 0.174 nan 4.420 nan 0.000 0.267 32 P C -0.631 176.683 177.300 0.024 0.000 1.200 32 P CA -0.036 63.079 63.100 0.026 0.000 0.772 32 P CB 0.067 31.776 31.700 0.014 0.000 0.855 33 F N 2.849 122.758 119.950 -0.068 0.000 2.563 33 F HA 0.150 4.685 4.527 0.013 0.000 0.363 33 F C 0.355 176.087 175.800 -0.113 0.000 1.123 33 F CA 0.394 58.350 58.000 -0.073 0.000 1.307 33 F CB 0.456 39.434 39.000 -0.037 0.000 1.115 33 F HN 0.044 nan 8.300 nan 0.000 0.592 34 K N 5.884 125.717 120.400 -0.946 0.000 2.376 34 K HA 0.116 4.444 4.320 0.013 0.000 0.257 34 K C 0.421 176.356 176.600 -1.108 0.000 0.939 34 K CA -0.509 55.264 56.287 -0.857 0.000 0.809 34 K CB 1.434 33.353 32.500 -0.969 0.000 1.121 34 K HN 0.826 nan 8.250 nan 0.000 0.425 35 N N 1.915 120.275 118.700 -0.567 0.000 2.244 35 N HA -0.090 4.658 4.740 0.013 0.000 0.183 35 N C -0.441 175.045 175.510 -0.041 0.000 1.016 35 N CA 0.676 53.589 53.050 -0.228 0.000 0.866 35 N CB 0.371 38.919 38.487 0.102 0.000 0.980 35 N HN 0.413 nan 8.380 nan 0.000 0.430 36 N N 0.636 119.391 118.700 0.090 0.000 2.421 36 N HA 0.121 4.869 4.740 0.013 0.000 0.285 36 N C -0.949 174.697 175.510 0.227 0.000 1.027 36 N CA -0.022 53.136 53.050 0.179 0.000 0.918 36 N CB 1.849 40.516 38.487 0.300 0.000 1.152 36 N HN -0.054 nan 8.380 nan 0.000 0.485 37 T N 1.877 116.512 114.554 0.134 0.000 2.918 37 T HA 0.339 4.697 4.350 0.013 0.000 0.302 37 T C 0.690 175.467 174.700 0.130 0.000 1.045 37 T CA 0.065 62.258 62.100 0.156 0.000 1.114 37 T CB 0.525 69.428 68.868 0.059 0.000 0.965 37 T HN 0.244 nan 8.240 nan 0.000 0.540 38 I N 2.798 123.467 120.570 0.165 0.000 2.433 38 I HA 0.388 4.565 4.170 0.013 0.000 0.292 38 I C -0.433 175.777 176.117 0.156 0.000 1.001 38 I CA -0.731 60.617 61.300 0.080 0.000 1.119 38 I CB 1.618 39.613 38.000 -0.008 0.000 1.289 38 I HN 0.314 nan 8.210 nan 0.000 0.438 39 L N 6.981 128.285 121.223 0.134 0.000 2.322 39 L HA 0.582 4.930 4.340 0.013 0.000 0.279 39 L C -0.671 176.327 176.870 0.214 0.000 1.036 39 L CA -0.635 54.350 54.840 0.242 0.000 0.807 39 L CB 1.796 43.992 42.059 0.229 0.000 1.226 39 L HN 0.456 nan 8.230 nan 0.000 0.433 40 I N 2.880 123.601 120.570 0.250 0.000 2.478 40 I HA 0.335 4.513 4.170 0.013 0.000 0.287 40 I C 0.030 176.175 176.117 0.046 0.000 1.042 40 I CA -0.591 60.770 61.300 0.101 0.000 1.067 40 I CB 2.018 40.035 38.000 0.029 0.000 1.233 40 I HN 0.581 nan 8.210 nan 0.000 0.431 41 A N 4.105 126.903 122.820 -0.037 0.000 2.395 41 A HA 0.388 4.715 4.320 0.013 0.000 0.286 41 A C 0.835 178.401 177.584 -0.029 0.000 1.193 41 A CA -0.036 51.807 52.037 -0.324 0.000 0.852 41 A CB -0.034 18.933 19.000 -0.056 0.000 1.118 41 A HN 0.838 nan 8.150 nan 0.000 0.524 42 S N 1.594 117.280 115.700 -0.023 0.000 2.701 42 S HA 0.230 4.708 4.470 0.013 0.000 0.242 42 S C 1.467 176.218 174.600 0.252 0.000 1.025 42 S CA 0.426 58.828 58.200 0.337 0.000 1.016 42 S CB 0.181 63.653 63.200 0.452 0.000 0.977 42 S HN 0.919 nan 8.310 nan 0.000 0.546 43 G N 1.736 110.629 108.800 0.155 0.000 2.446 43 G HA2 -0.110 3.857 3.960 0.013 0.000 0.217 43 G HA3 -0.110 3.857 3.960 0.013 0.000 0.217 43 G C 0.587 175.582 174.900 0.159 0.000 1.168 43 G CA 0.636 45.848 45.100 0.186 0.000 0.771 43 G HN 0.538 nan 8.290 nan 0.000 0.551 44 F N 1.506 121.421 119.950 -0.059 0.000 2.696 44 F HA 0.525 5.059 4.527 0.012 0.000 0.296 44 F C 1.658 177.369 175.800 -0.148 0.000 1.181 44 F CA -0.434 57.506 58.000 -0.100 0.000 1.411 44 F CB 0.325 39.283 39.000 -0.071 0.000 1.014 44 F HN 0.193 nan 8.300 nan 0.000 0.512 45 A N -0.428 122.305 122.820 -0.145 0.000 2.827 45 A HA 0.226 4.553 4.320 0.013 0.000 0.300 45 A C 2.089 179.272 177.584 -0.668 0.000 1.237 45 A CA -0.401 51.361 52.037 -0.458 0.000 0.964 45 A CB -0.503 18.010 19.000 -0.812 0.000 1.143 45 A HN 0.334 nan 8.150 nan 0.000 0.554 46 R N 0.542 120.675 120.500 -0.611 0.000 2.096 46 R HA -0.160 4.187 4.340 0.013 0.000 0.240 46 R C 1.737 177.746 176.300 -0.486 0.000 1.139 46 R CA 2.007 57.698 56.100 -0.680 0.000 0.952 46 R CB -0.168 29.907 30.300 -0.375 0.000 0.854 46 R HN 0.549 nan 8.270 nan 0.000 0.436 47 R N -0.636 119.644 120.500 -0.366 0.000 2.237 47 R HA 0.018 4.366 4.340 0.013 0.000 0.219 47 R C 1.247 177.371 176.300 -0.294 0.000 1.080 47 R CA 0.690 56.621 56.100 -0.281 0.000 0.995 47 R CB 0.096 30.254 30.300 -0.236 0.000 0.875 47 R HN 0.257 nan 8.270 nan 0.000 0.462 48 M N 0.551 119.908 119.600 -0.404 0.000 2.493 48 M HA 0.045 4.532 4.480 0.013 0.000 0.244 48 M C -0.157 175.945 176.300 -0.330 0.000 1.182 48 M CA 0.083 55.145 55.300 -0.396 0.000 0.981 48 M CB -0.219 31.955 32.600 -0.709 0.000 1.551 48 M HN -0.032 nan 8.290 nan 0.000 0.476 49 D N 1.992 122.198 120.400 -0.323 0.000 2.701 49 D HA -0.256 4.391 4.640 0.013 0.000 0.235 49 D C 0.049 176.241 176.300 -0.180 0.000 1.155 49 D CA 0.790 54.657 54.000 -0.223 0.000 0.649 49 D CB -1.116 39.643 40.800 -0.068 0.000 1.050 49 D HN 0.615 nan 8.370 nan 0.000 0.425 50 H N -1.302 117.610 119.070 -0.263 0.000 2.731 50 H HA -0.274 4.290 4.556 0.013 0.000 0.305 50 H C 0.871 176.188 175.328 -0.018 0.000 1.132 50 H CA 1.263 57.181 56.048 -0.217 0.000 1.148 50 H CB -1.735 27.919 29.762 -0.180 0.000 1.379 50 H HN 0.396 nan 8.280 nan 0.000 0.398 51 F N -2.993 117.021 119.950 0.106 0.000 3.057 51 F HA -0.320 4.214 4.527 0.012 0.000 0.287 51 F C 1.930 177.772 175.800 0.070 0.000 0.834 51 F CA 0.747 58.827 58.000 0.134 0.000 1.147 51 F CB -1.860 37.230 39.000 0.150 0.000 1.245 51 F HN 0.490 nan 8.300 nan 0.000 0.509 52 A N 0.248 123.167 122.820 0.165 0.000 1.908 52 A HA 0.012 4.340 4.320 0.013 0.000 0.218 52 A C 2.512 180.122 177.584 0.043 0.000 1.181 52 A CA 2.108 54.191 52.037 0.075 0.000 0.627 52 A CB -1.007 18.006 19.000 0.021 0.000 0.818 52 A HN 0.718 nan 8.150 nan 0.000 0.445 53 G N -1.159 107.656 108.800 0.025 0.000 2.511 53 G HA2 0.092 4.060 3.960 0.013 0.000 0.217 53 G HA3 0.092 4.060 3.960 0.013 0.000 0.217 53 G C 1.356 175.966 174.900 -0.485 0.000 1.133 53 G CA 0.882 45.886 45.100 -0.160 0.000 0.792 53 G HN 0.434 nan 8.290 nan 0.000 0.539 54 L N 1.156 122.124 121.223 -0.424 0.000 2.131 54 L HA 0.344 4.691 4.340 0.013 0.000 0.206 54 L C 2.944 179.733 176.870 -0.135 0.000 1.087 54 L CA 1.741 56.323 54.840 -0.430 0.000 0.767 54 L CB -0.550 41.402 42.059 -0.177 0.000 0.917 54 L HN 0.178 nan 8.230 nan 0.000 0.441 55 A N -0.614 122.193 122.820 -0.021 0.000 1.877 55 A HA -0.247 4.081 4.320 0.013 0.000 0.216 55 A C 2.232 179.845 177.584 0.048 0.000 1.186 55 A CA 1.741 53.803 52.037 0.041 0.000 0.620 55 A CB -0.726 18.323 19.000 0.081 0.000 0.822 55 A HN 0.493 nan 8.150 nan 0.000 0.443 56 E N -0.693 119.524 120.200 0.029 0.000 2.049 56 E HA -0.217 4.141 4.350 0.013 0.000 0.198 56 E C 1.712 178.346 176.600 0.057 0.000 1.007 56 E CA 1.806 58.226 56.400 0.034 0.000 0.809 56 E CB -0.611 29.101 29.700 0.019 0.000 0.749 56 E HN 0.647 nan 8.360 nan 0.000 0.450 57 Y N 0.218 120.445 120.300 -0.122 0.000 2.114 57 Y HA -0.191 4.367 4.550 0.013 0.000 0.282 57 Y C 2.313 178.227 175.900 0.023 0.000 1.165 57 Y CA 1.722 59.785 58.100 -0.062 0.000 1.148 57 Y CB -0.357 38.003 38.460 -0.166 0.000 0.972 57 Y HN 0.080 nan 8.280 nan 0.000 0.504 58 L N -1.016 120.314 121.223 0.178 0.000 2.072 58 L HA -0.185 4.162 4.340 0.013 0.000 0.205 58 L C 2.494 179.539 176.870 0.291 0.000 1.079 58 L CA 1.542 56.514 54.840 0.219 0.000 0.752 58 L CB -0.681 41.426 42.059 0.079 0.000 0.906 58 L HN 0.238 nan 8.230 nan 0.000 0.436 59 S N -2.513 113.295 115.700 0.180 0.000 2.406 59 S HA -0.159 4.318 4.470 0.013 0.000 0.228 59 S C 1.926 176.576 174.600 0.082 0.000 1.020 59 S CA 1.288 59.572 58.200 0.140 0.000 0.965 59 S CB -0.573 62.681 63.200 0.090 0.000 0.798 59 S HN 0.266 nan 8.310 nan 0.000 0.488 60 T N 2.164 116.754 114.554 0.059 0.000 3.025 60 T HA 0.068 4.426 4.350 0.013 0.000 0.270 60 T C 1.153 175.873 174.700 0.032 0.000 1.126 60 T CA 0.894 63.002 62.100 0.014 0.000 1.105 60 T CB -0.536 68.307 68.868 -0.042 0.000 0.884 60 T HN 0.462 nan 8.240 nan 0.000 0.522 61 N N -0.293 118.464 118.700 0.094 0.000 2.203 61 N HA 0.202 4.950 4.740 0.013 0.000 0.207 61 N C 1.131 176.606 175.510 -0.057 0.000 1.130 61 N CA 0.673 53.771 53.050 0.080 0.000 0.861 61 N CB 1.168 39.779 38.487 0.207 0.000 1.005 61 N HN 0.492 nan 8.380 nan 0.000 0.507 62 G N 0.625 109.386 108.800 -0.064 0.000 2.184 62 G HA2 -0.218 3.750 3.960 0.013 0.000 0.206 62 G HA3 -0.218 3.750 3.960 0.013 0.000 0.206 62 G C -0.172 174.579 174.900 -0.247 0.000 0.995 62 G CA -0.522 44.466 45.100 -0.186 0.000 0.651 62 G HN 0.180 nan 8.290 nan 0.000 0.511 63 F N 1.254 121.220 119.950 0.026 0.000 2.375 63 F HA 0.553 5.088 4.527 0.013 0.000 0.333 63 F C 0.935 176.800 175.800 0.109 0.000 1.104 63 F CA -0.520 57.513 58.000 0.056 0.000 1.149 63 F CB 0.856 39.903 39.000 0.079 0.000 1.190 63 F HN 0.144 nan 8.300 nan 0.000 0.533 64 H N 2.297 121.498 119.070 0.220 0.000 2.552 64 H HA 0.611 5.174 4.556 0.013 0.000 0.311 64 H C -1.306 174.132 175.328 0.184 0.000 1.071 64 H CA -0.673 55.459 56.048 0.140 0.000 1.307 64 H CB 0.893 30.737 29.762 0.136 0.000 1.416 64 H HN 0.396 nan 8.280 nan 0.000 0.464 65 V N 6.399 126.451 119.914 0.229 0.000 2.680 65 V HA 0.333 4.460 4.120 0.013 0.000 0.309 65 V C -0.837 175.235 176.094 -0.037 0.000 1.052 65 V CA -0.655 61.731 62.300 0.142 0.000 0.908 65 V CB 1.617 33.523 31.823 0.139 0.000 1.001 65 V HN 0.585 nan 8.190 nan 0.000 0.431 66 F N 2.630 122.666 119.950 0.143 0.000 2.556 66 F HA 0.695 5.230 4.527 0.012 0.000 0.314 66 F C 0.296 176.253 175.800 0.261 0.000 1.106 66 F CA -0.638 57.481 58.000 0.199 0.000 0.911 66 F CB 2.174 41.269 39.000 0.159 0.000 1.190 66 F HN 0.227 nan 8.300 nan 0.000 0.448 67 R N 2.394 123.183 120.500 0.482 0.000 2.599 67 R HA 0.554 4.902 4.340 0.013 0.000 0.295 67 R C -1.691 174.904 176.300 0.492 0.000 0.963 67 R CA -1.032 55.348 56.100 0.466 0.000 0.883 67 R CB 2.283 32.889 30.300 0.510 0.000 1.171 67 R HN 0.695 nan 8.270 nan 0.000 0.450 68 Y N -0.624 119.860 120.300 0.307 0.000 2.545 68 Y HA 0.524 5.082 4.550 0.013 0.000 0.348 68 Y C -0.641 175.416 175.900 0.261 0.000 1.002 68 Y CA -1.278 56.936 58.100 0.190 0.000 1.039 68 Y CB 1.059 39.577 38.460 0.097 0.000 1.271 68 Y HN 0.367 nan 8.280 nan 0.000 0.467 69 D N 0.653 121.212 120.400 0.266 0.000 2.261 69 D HA 0.428 5.076 4.640 0.013 0.000 0.289 69 D C -0.560 175.895 176.300 0.259 0.000 1.162 69 D CA -0.233 53.900 54.000 0.222 0.000 1.089 69 D CB 0.099 41.059 40.800 0.267 0.000 1.162 69 D HN 0.557 nan 8.370 nan 0.000 0.521 70 S N -0.719 115.136 115.700 0.257 0.000 2.536 70 S HA 0.467 4.945 4.470 0.013 0.000 0.298 70 S C -0.137 174.612 174.600 0.248 0.000 1.083 70 S CA -0.738 57.644 58.200 0.303 0.000 0.995 70 S CB 1.301 64.717 63.200 0.359 0.000 1.058 70 S HN 0.180 nan 8.310 nan 0.000 0.488 71 L N 4.585 125.896 121.223 0.146 0.000 2.506 71 L HA 0.221 4.568 4.340 0.013 0.000 0.281 71 L C 0.521 177.389 176.870 -0.003 0.000 1.228 71 L CA 0.590 55.406 54.840 -0.039 0.000 0.850 71 L CB -0.004 42.022 42.059 -0.054 0.000 1.110 71 L HN 0.791 nan 8.230 nan 0.000 0.496 72 H N -0.127 118.882 119.070 -0.102 0.000 2.917 72 H HA 0.370 4.933 4.556 0.013 0.000 0.299 72 H C -1.298 173.934 175.328 -0.160 0.000 1.418 72 H CA -0.962 55.040 56.048 -0.076 0.000 1.138 72 H CB 0.867 30.629 29.762 0.000 0.000 1.830 72 H HN 0.516 nan 8.280 nan 0.000 0.514 84 F N 2.634 122.669 119.950 0.143 0.000 2.518 84 F HA 0.512 5.046 4.527 0.012 0.000 0.359 84 F C 0.777 176.717 175.800 0.233 0.000 1.118 84 F CA 1.092 59.201 58.000 0.182 0.000 1.287 84 F CB 1.217 40.369 39.000 0.254 0.000 1.132 84 F HN 0.739 nan 8.300 nan 0.000 0.587 85 T N 3.954 118.134 114.554 -0.623 0.000 2.916 85 T HA 0.293 4.651 4.350 0.013 0.000 0.292 85 T C 0.746 174.663 174.700 -1.305 0.000 1.064 85 T CA -1.071 60.631 62.100 -0.663 0.000 1.011 85 T CB 1.503 70.142 68.868 -0.382 0.000 1.152 85 T HN 0.626 nan 8.240 nan 0.000 0.510 86 M N 0.916 119.796 119.600 -1.199 0.000 2.279 86 M HA -0.041 4.447 4.480 0.013 0.000 0.264 86 M C 2.116 177.830 176.300 -0.976 0.000 1.062 86 M CA 1.467 55.947 55.300 -1.365 0.000 1.099 86 M CB -1.783 29.487 32.600 -2.216 0.000 1.394 86 M HN 0.830 nan 8.290 nan 0.000 0.426 87 T N -0.017 114.208 114.554 -0.549 0.000 2.857 87 T HA -0.068 4.289 4.350 0.013 0.000 0.266 87 T C 1.816 176.410 174.700 -0.177 0.000 1.048 87 T CA 1.639 63.666 62.100 -0.122 0.000 1.139 87 T CB -0.234 68.515 68.868 -0.198 0.000 0.874 87 T HN 0.376 nan 8.240 nan 0.000 0.455 88 T N 1.261 115.637 114.554 -0.297 0.000 2.803 88 T HA -0.051 4.306 4.350 0.013 0.000 0.269 88 T C 2.228 176.910 174.700 -0.029 0.000 1.052 88 T CA 1.277 63.283 62.100 -0.157 0.000 1.136 88 T CB -0.718 68.055 68.868 -0.159 0.000 0.864 88 T HN 0.522 nan 8.240 nan 0.000 0.467 89 G N 1.503 110.240 108.800 -0.107 0.000 2.433 89 G HA2 -0.233 3.735 3.960 0.013 0.000 0.216 89 G HA3 -0.233 3.735 3.960 0.013 0.000 0.216 89 G C 1.457 176.437 174.900 0.133 0.000 1.186 89 G CA 1.101 46.307 45.100 0.177 0.000 0.779 89 G HN 0.501 nan 8.290 nan 0.000 0.543 90 K N 0.617 121.066 120.400 0.081 0.000 2.097 90 K HA -0.076 4.252 4.320 0.013 0.000 0.206 90 K C 2.171 178.815 176.600 0.073 0.000 1.049 90 K CA 1.553 57.922 56.287 0.137 0.000 0.933 90 K CB -0.331 32.317 32.500 0.248 0.000 0.717 90 K HN 0.419 nan 8.250 nan 0.000 0.442 91 N N -0.218 118.506 118.700 0.039 0.000 2.331 91 N HA -0.064 4.684 4.740 0.013 0.000 0.180 91 N C 1.518 177.036 175.510 0.013 0.000 1.019 91 N CA 0.929 53.985 53.050 0.010 0.000 0.881 91 N CB 0.133 38.612 38.487 -0.014 0.000 0.972 91 N HN 0.096 nan 8.380 nan 0.000 0.435 92 S N 1.058 116.795 115.700 0.062 0.000 2.368 92 S HA -0.091 4.387 4.470 0.013 0.000 0.224 92 S C 1.859 176.414 174.600 -0.075 0.000 1.029 92 S CA 0.673 58.916 58.200 0.073 0.000 0.988 92 S CB -0.261 63.095 63.200 0.259 0.000 0.838 92 S HN 0.253 nan 8.310 nan 0.000 0.462 93 L N 1.594 122.797 121.223 -0.033 0.000 2.027 93 L HA -0.046 4.302 4.340 0.013 0.000 0.206 93 L C 2.264 179.052 176.870 -0.136 0.000 1.074 93 L CA 1.673 56.380 54.840 -0.222 0.000 0.745 93 L CB -1.101 40.981 42.059 0.038 0.000 0.898 93 L HN 0.308 nan 8.230 nan 0.000 0.433 94 C N -0.496 118.777 119.300 -0.044 0.000 2.413 94 C HA -0.171 4.296 4.460 0.013 0.000 0.277 94 C C 2.635 177.656 174.990 0.052 0.000 1.265 94 C CA 1.467 60.485 59.018 0.000 0.000 1.752 94 C CB -1.388 26.341 27.740 -0.018 0.000 1.998 94 C HN 0.670 nan 8.230 nan 0.000 0.489 95 T N 0.857 115.409 114.554 -0.003 0.000 2.674 95 T HA -0.139 4.218 4.350 0.013 0.000 0.265 95 T C 1.837 176.549 174.700 0.019 0.000 1.039 95 T CA 1.857 63.970 62.100 0.022 0.000 1.150 95 T CB -0.319 68.520 68.868 -0.048 0.000 0.864 95 T HN 0.373 nan 8.240 nan 0.000 0.427 96 V N 0.409 120.247 119.914 -0.127 0.000 2.343 96 V HA -0.170 3.958 4.120 0.013 0.000 0.247 96 V C 2.010 178.107 176.094 0.006 0.000 1.051 96 V CA 1.617 63.837 62.300 -0.133 0.000 1.036 96 V CB -0.856 30.745 31.823 -0.369 0.000 0.654 96 V HN 0.481 nan 8.190 nan 0.000 0.451 97 Y N 1.101 121.331 120.300 -0.117 0.000 2.097 97 Y HA -0.354 4.204 4.550 0.013 0.000 0.282 97 Y C 2.789 178.686 175.900 -0.005 0.000 1.152 97 Y CA 2.469 60.525 58.100 -0.072 0.000 1.136 97 Y CB -0.487 37.935 38.460 -0.065 0.000 0.975 97 Y HN 0.442 nan 8.280 nan 0.000 0.498 98 H N -1.250 117.889 119.070 0.115 0.000 2.387 98 H HA -0.252 4.312 4.556 0.013 0.000 0.299 98 H C 1.944 177.272 175.328 0.000 0.000 1.090 98 H CA 2.141 58.217 56.048 0.046 0.000 1.332 98 H CB -0.921 28.892 29.762 0.085 0.000 1.386 98 H HN 0.614 nan 8.280 nan 0.000 0.516 99 W N 0.712 121.825 121.300 -0.311 0.000 2.381 99 W HA -0.122 4.545 4.660 0.013 0.000 0.301 99 W C 1.770 178.056 176.519 -0.389 0.000 1.205 99 W CA 1.516 58.642 57.345 -0.365 0.000 1.285 99 W CB -0.478 28.822 29.460 -0.267 0.000 1.133 99 W HN 0.234 nan 8.180 nan 0.000 0.521 100 L N 0.494 121.513 121.223 -0.340 0.000 2.131 100 L HA -0.245 4.103 4.340 0.013 0.000 0.210 100 L C 2.653 179.206 176.870 -0.529 0.000 1.092 100 L CA 1.479 55.951 54.840 -0.613 0.000 0.759 100 L CB -0.788 40.944 42.059 -0.545 0.000 0.903 100 L HN 0.138 nan 8.230 nan 0.000 0.435 101 Q N -0.687 118.835 119.800 -0.463 0.000 2.084 101 Q HA -0.202 4.146 4.340 0.013 0.000 0.202 101 Q C 2.218 178.026 176.000 -0.321 0.000 0.978 101 Q CA 2.142 57.722 55.803 -0.372 0.000 0.844 101 Q CB -0.241 28.321 28.738 -0.294 0.000 0.898 101 Q HN 0.624 nan 8.270 nan 0.000 0.426 102 T N -1.070 113.254 114.554 -0.382 0.000 2.915 102 T HA -0.081 4.276 4.350 0.013 0.000 0.269 102 T C 1.484 175.981 174.700 -0.338 0.000 1.071 102 T CA 0.827 62.728 62.100 -0.332 0.000 1.132 102 T CB -0.043 68.613 68.868 -0.354 0.000 0.878 102 T HN 0.125 nan 8.240 nan 0.000 0.479 103 K N 0.857 120.983 120.400 -0.456 0.000 2.487 103 K HA 0.266 4.594 4.320 0.013 0.000 0.192 103 K C 1.565 178.005 176.600 -0.267 0.000 1.027 103 K CA 0.401 56.445 56.287 -0.404 0.000 1.054 103 K CB -0.129 32.023 32.500 -0.580 0.000 0.824 103 K HN 0.589 nan 8.250 nan 0.000 0.510 104 G N 1.639 110.296 108.800 -0.239 0.000 2.157 104 G HA2 -0.236 3.731 3.960 0.013 0.000 0.248 104 G HA3 -0.236 3.731 3.960 0.013 0.000 0.248 104 G C 0.163 174.973 174.900 -0.151 0.000 0.979 104 G CA 0.220 45.223 45.100 -0.161 0.000 0.650 104 G HN 0.283 nan 8.290 nan 0.000 0.529 105 T N 0.620 115.046 114.554 -0.212 0.000 2.870 105 T HA 0.445 4.802 4.350 0.013 0.000 0.300 105 T C 1.187 175.782 174.700 -0.176 0.000 0.989 105 T CA 0.540 62.532 62.100 -0.180 0.000 1.139 105 T CB 1.711 70.426 68.868 -0.255 0.000 0.920 105 T HN 0.389 nan 8.240 nan 0.000 0.537 106 Q N 1.690 121.431 119.800 -0.099 0.000 2.431 106 Q HA 0.123 4.471 4.340 0.013 0.000 0.244 106 Q C -0.158 175.811 176.000 -0.052 0.000 0.880 106 Q CA 0.252 56.007 55.803 -0.079 0.000 0.954 106 Q CB 0.461 29.181 28.738 -0.030 0.000 1.105 106 Q HN 0.592 nan 8.270 nan 0.000 0.558 107 N N 0.769 119.455 118.700 -0.024 0.000 2.446 107 N HA 0.445 5.193 4.740 0.013 0.000 0.265 107 N C -1.349 174.142 175.510 -0.032 0.000 0.975 107 N CA -0.041 53.012 53.050 0.004 0.000 0.928 107 N CB 1.638 40.158 38.487 0.057 0.000 1.160 107 N HN 0.002 nan 8.380 nan 0.000 0.495 108 I N 0.970 121.500 120.570 -0.066 0.000 2.512 108 I HA 0.469 4.647 4.170 0.013 0.000 0.287 108 I C 0.377 176.341 176.117 -0.255 0.000 1.069 108 I CA -0.845 60.390 61.300 -0.108 0.000 1.056 108 I CB 2.108 40.067 38.000 -0.069 0.000 1.229 108 I HN 0.474 nan 8.210 nan 0.000 0.429 109 G N 6.091 114.599 108.800 -0.488 0.000 2.462 109 G HA2 0.738 4.705 3.960 0.013 0.000 0.319 109 G HA3 0.738 4.705 3.960 0.013 0.000 0.319 109 G C -1.201 173.473 174.900 -0.377 0.000 1.171 109 G CA -0.493 43.986 45.100 -1.035 0.000 0.920 109 G HN 0.464 nan 8.290 nan 0.000 0.499 110 L N 0.575 121.674 121.223 -0.208 0.000 2.422 110 L HA 0.644 4.992 4.340 0.013 0.000 0.264 110 L C -1.144 175.766 176.870 0.066 0.000 0.984 110 L CA -0.917 53.922 54.840 -0.000 0.000 0.819 110 L CB 2.211 44.291 42.059 0.036 0.000 1.330 110 L HN 0.388 nan 8.230 nan 0.000 0.410 111 I N 3.247 123.853 120.570 0.061 0.000 2.498 111 I HA 0.681 4.858 4.170 0.013 0.000 0.290 111 I C -0.471 175.652 176.117 0.010 0.000 1.032 111 I CA -0.383 60.940 61.300 0.039 0.000 1.073 111 I CB 2.047 40.027 38.000 -0.033 0.000 1.251 111 I HN 0.657 nan 8.210 nan 0.000 0.426 112 A N 4.685 127.517 122.820 0.021 0.000 2.549 112 A HA 0.970 5.298 4.320 0.013 0.000 0.297 112 A C -1.406 176.201 177.584 0.039 0.000 1.061 112 A CA -0.539 51.506 52.037 0.014 0.000 0.690 112 A CB 1.911 20.904 19.000 -0.011 0.000 1.287 112 A HN 0.804 nan 8.150 nan 0.000 0.402 113 A N 0.693 123.558 122.820 0.075 0.000 2.435 113 A HA 0.923 5.251 4.320 0.013 0.000 0.304 113 A C 0.475 178.121 177.584 0.104 0.000 1.064 113 A CA 0.402 52.495 52.037 0.094 0.000 0.727 113 A CB 0.973 20.050 19.000 0.128 0.000 1.284 113 A HN 2.742 nan 8.150 nan 0.000 0.415 114 S N -0.492 115.275 115.700 0.111 0.000 3.949 114 S HA -0.264 4.214 4.470 0.013 0.000 0.626 114 S C 1.378 176.102 174.600 0.207 0.000 2.168 114 S CA 1.500 59.846 58.200 0.244 0.000 4.124 114 S CB -1.468 61.897 63.200 0.274 0.000 0.220 114 S HN 1.976 nan 8.310 nan 0.000 0.750 115 L N 2.134 123.479 121.223 0.203 0.000 2.051 115 L HA -0.063 4.285 4.340 0.013 0.000 0.214 115 L C 2.680 179.515 176.870 -0.058 0.000 1.076 115 L CA 3.074 57.924 54.840 0.015 0.000 0.758 115 L CB -1.280 40.682 42.059 -0.162 0.000 0.890 115 L HN 0.612 nan 8.230 nan 0.000 0.433 116 S N -0.846 114.827 115.700 -0.047 0.000 2.419 116 S HA -0.130 4.348 4.470 0.013 0.000 0.233 116 S C 2.042 176.617 174.600 -0.043 0.000 1.016 116 S CA 0.903 59.088 58.200 -0.024 0.000 0.974 116 S CB -0.454 62.766 63.200 0.033 0.000 0.786 116 S HN 0.619 nan 8.310 nan 0.000 0.492 117 A N 1.662 124.436 122.820 -0.076 0.000 2.015 117 A HA -0.048 4.279 4.320 0.013 0.000 0.219 117 A C 2.046 179.372 177.584 -0.431 0.000 1.163 117 A CA 1.460 53.326 52.037 -0.286 0.000 0.646 117 A CB -0.409 18.449 19.000 -0.236 0.000 0.806 117 A HN 0.326 nan 8.150 nan 0.000 0.448 118 R N 0.078 120.521 120.500 -0.095 0.000 2.075 118 R HA -0.065 4.283 4.340 0.013 0.000 0.232 118 R C 1.780 178.200 176.300 0.199 0.000 1.126 118 R CA 2.012 58.185 56.100 0.122 0.000 0.963 118 R CB -1.197 29.203 30.300 0.167 0.000 0.858 118 R HN 0.234 nan 8.270 nan 0.000 0.435 119 V N 1.022 121.006 119.914 0.117 0.000 2.324 119 V HA -0.274 3.854 4.120 0.013 0.000 0.250 119 V C 2.372 178.565 176.094 0.166 0.000 1.060 119 V CA 2.067 64.492 62.300 0.209 0.000 1.042 119 V CB -1.063 30.811 31.823 0.086 0.000 0.650 119 V HN 0.544 nan 8.190 nan 0.000 0.450 120 A N -0.975 121.851 122.820 0.011 0.000 1.902 120 A HA -0.202 4.126 4.320 0.013 0.000 0.217 120 A C 2.050 179.652 177.584 0.031 0.000 1.181 120 A CA 1.797 53.815 52.037 -0.032 0.000 0.623 120 A CB -0.717 18.191 19.000 -0.153 0.000 0.818 120 A HN 0.565 nan 8.150 nan 0.000 0.443 121 Y N -0.187 120.176 120.300 0.105 0.000 2.352 121 Y HA -0.072 4.486 4.550 0.012 0.000 0.292 121 Y C 2.300 178.230 175.900 0.049 0.000 1.136 121 Y CA 1.098 59.240 58.100 0.071 0.000 1.227 121 Y CB -0.739 37.766 38.460 0.073 0.000 0.991 121 Y HN 0.472 nan 8.280 nan 0.000 0.545 122 E N 0.465 120.795 120.200 0.217 0.000 2.110 122 E HA -0.121 4.237 4.350 0.013 0.000 0.193 122 E C 1.772 178.383 176.600 0.018 0.000 0.988 122 E CA 1.525 57.966 56.400 0.069 0.000 0.804 122 E CB -0.118 29.603 29.700 0.036 0.000 0.745 122 E HN 0.269 nan 8.360 nan 0.000 0.458 123 V N -0.853 119.086 119.914 0.042 0.000 3.542 123 V HA 0.167 4.294 4.120 0.013 0.000 0.296 123 V C 1.687 177.767 176.094 -0.022 0.000 1.364 123 V CA 0.343 62.635 62.300 -0.013 0.000 1.118 123 V CB -0.719 31.081 31.823 -0.038 0.000 0.972 123 V HN 0.358 nan 8.190 nan 0.000 0.430 124 I N -1.757 118.829 120.570 0.028 0.000 3.001 124 I HA 0.060 4.238 4.170 0.013 0.000 0.268 124 I C 1.975 178.097 176.117 0.008 0.000 1.267 124 I CA 1.105 62.421 61.300 0.027 0.000 1.472 124 I CB -0.485 37.569 38.000 0.090 0.000 1.089 124 I HN 0.159 nan 8.210 nan 0.000 0.468 125 S N 0.888 116.586 115.700 -0.003 0.000 2.593 125 S HA 0.013 4.491 4.470 0.013 0.000 0.217 125 S C 1.074 175.657 174.600 -0.028 0.000 0.966 125 S CA 0.383 58.576 58.200 -0.013 0.000 0.914 125 S CB -0.096 63.095 63.200 -0.016 0.000 0.776 125 S HN 0.559 nan 8.310 nan 0.000 0.523 126 D N 0.601 120.972 120.400 -0.048 0.000 2.431 126 D HA 0.190 4.838 4.640 0.013 0.000 0.227 126 D C 0.374 176.620 176.300 -0.092 0.000 1.030 126 D CA 0.188 54.151 54.000 -0.061 0.000 0.897 126 D CB 0.239 40.996 40.800 -0.071 0.000 1.058 126 D HN 0.302 nan 8.370 nan 0.000 0.500 127 L N 1.562 122.696 121.223 -0.149 0.000 2.325 127 L HA 0.275 4.622 4.340 0.013 0.000 0.279 127 L C 0.416 177.218 176.870 -0.113 0.000 1.054 127 L CA -0.454 54.231 54.840 -0.259 0.000 0.804 127 L CB 1.500 43.225 42.059 -0.557 0.000 1.200 127 L HN -0.292 nan 8.230 nan 0.000 0.436 128 E N 4.247 124.447 120.200 0.001 0.000 1.814 128 E HA 0.268 4.626 4.350 0.013 0.000 0.264 128 E C -0.871 175.808 176.600 0.132 0.000 1.179 128 E CA -0.127 56.325 56.400 0.087 0.000 0.972 128 E CB 0.372 30.148 29.700 0.126 0.000 1.077 128 E HN 0.366 nan 8.360 nan 0.000 0.417 129 L N 1.252 122.512 121.223 0.062 0.000 2.334 129 L HA 0.188 4.535 4.340 0.013 0.000 0.275 129 L C 1.323 178.205 176.870 0.019 0.000 1.036 129 L CA -0.321 54.545 54.840 0.044 0.000 0.807 129 L CB 1.751 43.804 42.059 -0.010 0.000 1.231 129 L HN 0.375 nan 8.230 nan 0.000 0.438 130 S N 1.971 117.636 115.700 -0.057 0.000 2.428 130 S HA 0.070 4.548 4.470 0.013 0.000 0.230 130 S C -0.163 174.549 174.600 0.187 0.000 1.014 130 S CA 0.796 59.022 58.200 0.043 0.000 0.957 130 S CB -0.164 63.072 63.200 0.060 0.000 0.784 130 S HN 0.532 nan 8.310 nan 0.000 0.499 131 F N -1.575 118.433 119.950 0.096 0.000 2.799 131 F HA 0.708 5.243 4.527 0.012 0.000 0.316 131 F C -1.800 174.051 175.800 0.084 0.000 1.155 131 F CA -1.742 56.313 58.000 0.092 0.000 0.916 131 F CB 0.901 39.952 39.000 0.084 0.000 1.294 131 F HN -0.151 nan 8.300 nan 0.000 0.447 132 L N 2.437 123.873 121.223 0.355 0.000 2.410 132 L HA 0.811 5.159 4.340 0.013 0.000 0.270 132 L C -1.677 175.361 176.870 0.280 0.000 0.983 132 L CA -0.666 54.328 54.840 0.257 0.000 0.822 132 L CB 1.793 43.960 42.059 0.179 0.000 1.285 132 L HN 0.670 nan 8.230 nan 0.000 0.409 133 I N 3.919 124.643 120.570 0.256 0.000 2.406 133 I HA 0.591 4.769 4.170 0.013 0.000 0.290 133 I C -0.182 176.044 176.117 0.182 0.000 0.999 133 I CA -0.191 61.234 61.300 0.209 0.000 1.124 133 I CB 2.178 40.309 38.000 0.218 0.000 1.289 133 I HN 0.739 nan 8.210 nan 0.000 0.441 134 T N 2.574 117.241 114.554 0.190 0.000 2.908 134 T HA 0.916 5.273 4.350 0.013 0.000 0.290 134 T C -0.623 174.236 174.700 0.265 0.000 1.034 134 T CA -0.922 61.282 62.100 0.172 0.000 1.010 134 T CB 2.108 71.055 68.868 0.133 0.000 1.068 134 T HN 0.644 nan 8.240 nan 0.000 0.481 135 A N 2.339 125.299 122.820 0.234 0.000 2.356 135 A HA 0.731 5.059 4.320 0.013 0.000 0.310 135 A C 0.871 178.519 177.584 0.107 0.000 1.075 135 A CA -0.437 51.747 52.037 0.245 0.000 0.746 135 A CB 0.905 20.067 19.000 0.269 0.000 1.221 135 A HN 2.396 nan 8.150 nan 0.000 0.443 136 V N -0.337 119.633 119.914 0.092 0.000 4.614 136 V HA -0.227 3.901 4.120 0.013 0.000 0.246 136 V C 0.631 176.847 176.094 0.202 0.000 0.564 136 V CA 0.944 63.286 62.300 0.070 0.000 0.790 136 V CB -2.351 29.314 31.823 -0.263 0.000 0.747 136 V HN 2.076 nan 8.190 nan 0.000 1.119 137 G N 0.033 108.959 108.800 0.208 0.000 2.378 137 G HA2 0.548 4.515 3.960 0.013 0.000 0.255 137 G HA3 0.548 4.515 3.960 0.013 0.000 0.255 137 G C 0.071 175.152 174.900 0.302 0.000 1.270 137 G CA 0.027 45.264 45.100 0.228 0.000 0.876 137 G HN 2.086 nan 8.290 nan 0.000 0.521 138 V N 2.881 122.959 119.914 0.274 0.000 2.455 138 V HA 0.346 4.473 4.120 0.013 0.000 0.273 138 V C 1.047 177.314 176.094 0.289 0.000 1.045 138 V CA 0.173 62.625 62.300 0.254 0.000 0.976 138 V CB 0.910 32.849 31.823 0.193 0.000 0.993 138 V HN 0.851 nan 8.190 nan 0.000 0.475 139 V N 1.603 121.649 119.914 0.221 0.000 3.125 139 V HA 0.325 4.453 4.120 0.013 0.000 0.249 139 V C 0.972 177.130 176.094 0.106 0.000 1.113 139 V CA 0.965 63.359 62.300 0.156 0.000 1.106 139 V CB -0.598 31.250 31.823 0.041 0.000 0.768 139 V HN 0.854 nan 8.190 nan 0.000 0.468 140 N N 1.199 119.953 118.700 0.091 0.000 2.696 140 N HA 0.274 5.022 4.740 0.013 0.000 0.246 140 N C 0.491 176.030 175.510 0.049 0.000 1.057 140 N CA -0.421 52.664 53.050 0.058 0.000 0.867 140 N CB 1.304 39.814 38.487 0.039 0.000 1.141 140 N HN 0.213 nan 8.380 nan 0.000 0.517 141 L N 2.886 124.139 121.223 0.050 0.000 2.083 141 L HA -0.063 4.285 4.340 0.013 0.000 0.209 141 L C 2.055 178.908 176.870 -0.029 0.000 1.083 141 L CA 1.552 56.398 54.840 0.010 0.000 0.752 141 L CB -0.139 41.933 42.059 0.023 0.000 0.899 141 L HN 0.588 nan 8.230 nan 0.000 0.433 142 R N -0.036 120.449 120.500 -0.025 0.000 2.081 142 R HA -0.240 4.107 4.340 0.013 0.000 0.235 142 R C 2.004 178.276 176.300 -0.046 0.000 1.131 142 R CA 2.172 58.246 56.100 -0.043 0.000 0.960 142 R CB -0.204 30.080 30.300 -0.028 0.000 0.856 142 R HN 0.459 nan 8.270 nan 0.000 0.436 143 D N -1.167 119.217 120.400 -0.027 0.000 2.097 143 D HA -0.106 4.542 4.640 0.013 0.000 0.197 143 D C 1.454 177.724 176.300 -0.050 0.000 0.984 143 D CA 1.798 55.781 54.000 -0.028 0.000 0.826 143 D CB 0.021 40.821 40.800 -0.000 0.000 0.973 143 D HN 0.147 nan 8.370 nan 0.000 0.460 144 T N 0.234 114.762 114.554 -0.044 0.000 2.720 144 T HA -0.130 4.227 4.350 0.013 0.000 0.268 144 T C 1.954 176.534 174.700 -0.200 0.000 1.037 144 T CA 0.859 62.906 62.100 -0.089 0.000 1.144 144 T CB -0.291 68.571 68.868 -0.009 0.000 0.864 144 T HN 0.169 nan 8.240 nan 0.000 0.444 145 L N 0.500 121.632 121.223 -0.151 0.000 2.093 145 L HA -0.070 4.278 4.340 0.013 0.000 0.208 145 L C 2.796 179.605 176.870 -0.101 0.000 1.085 145 L CA 1.383 56.135 54.840 -0.146 0.000 0.755 145 L CB -0.502 41.491 42.059 -0.109 0.000 0.904 145 L HN 0.389 nan 8.230 nan 0.000 0.435 146 E N 0.727 120.872 120.200 -0.091 0.000 2.058 146 E HA -0.269 4.088 4.350 0.013 0.000 0.194 146 E C 2.138 178.681 176.600 -0.096 0.000 0.997 146 E CA 1.455 57.807 56.400 -0.080 0.000 0.801 146 E CB 0.129 29.770 29.700 -0.098 0.000 0.746 146 E HN 0.357 nan 8.360 nan 0.000 0.450 147 K N -0.168 120.134 120.400 -0.164 0.000 2.097 147 K HA -0.103 4.224 4.320 0.013 0.000 0.206 147 K C 2.101 178.445 176.600 -0.426 0.000 1.049 147 K CA 1.058 57.217 56.287 -0.214 0.000 0.933 147 K CB -0.084 32.305 32.500 -0.184 0.000 0.717 147 K HN 0.158 nan 8.250 nan 0.000 0.442 148 A N 0.929 123.291 122.820 -0.763 0.000 1.872 148 A HA -0.051 4.277 4.320 0.013 0.000 0.214 148 A C 1.916 179.327 177.584 -0.287 0.000 1.187 148 A CA 1.092 52.544 52.037 -0.976 0.000 0.614 148 A CB -0.329 17.995 19.000 -1.127 0.000 0.826 148 A HN 0.156 nan 8.150 nan 0.000 0.442 149 L N -1.899 119.266 121.223 -0.098 0.000 2.529 149 L HA 0.257 4.604 4.340 0.013 0.000 0.223 149 L C 1.810 178.792 176.870 0.186 0.000 1.113 149 L CA 0.587 55.482 54.840 0.092 0.000 0.861 149 L CB -0.078 42.091 42.059 0.184 0.000 1.012 149 L HN 0.592 nan 8.230 nan 0.000 0.461 150 G N 0.632 109.498 108.800 0.110 0.000 2.234 150 G HA2 -0.327 3.640 3.960 0.013 0.000 0.235 150 G HA3 -0.327 3.640 3.960 0.013 0.000 0.235 150 G C -0.049 174.948 174.900 0.162 0.000 0.997 150 G CA 0.119 45.293 45.100 0.123 0.000 0.623 150 G HN 0.230 nan 8.290 nan 0.000 0.514 151 F N 0.990 120.922 119.950 -0.031 0.000 2.619 151 F HA 0.632 5.165 4.527 0.010 0.000 0.308 151 F C -1.341 174.338 175.800 -0.203 0.000 1.097 151 F CA -1.376 56.500 58.000 -0.207 0.000 0.953 151 F CB 1.913 40.639 39.000 -0.458 0.000 1.287 151 F HN -0.059 nan 8.300 nan 0.000 0.446 152 D N 3.773 123.569 120.400 -1.006 0.000 2.470 152 D HA 0.063 4.711 4.640 0.013 0.000 0.226 152 D C 0.463 176.166 176.300 -0.995 0.000 1.196 152 D CA 0.366 53.932 54.000 -0.724 0.000 0.979 152 D CB -0.184 40.311 40.800 -0.509 0.000 1.059 152 D HN 0.516 nan 8.370 nan 0.000 0.515 153 Y N 1.897 121.957 120.300 -0.401 0.000 2.421 153 Y HA -0.077 4.481 4.550 0.013 0.000 0.292 153 Y C 1.950 177.835 175.900 -0.024 0.000 1.136 153 Y CA 0.270 58.318 58.100 -0.087 0.000 1.255 153 Y CB 0.047 38.567 38.460 0.101 0.000 0.991 153 Y HN 0.359 nan 8.280 nan 0.000 0.552 154 L N -0.420 120.842 121.223 0.066 0.000 2.456 154 L HA -0.137 4.211 4.340 0.013 0.000 0.224 154 L C 2.255 179.251 176.870 0.210 0.000 1.148 154 L CA 1.449 56.370 54.840 0.136 0.000 0.825 154 L CB -0.713 41.350 42.059 0.008 0.000 0.937 154 L HN 0.215 nan 8.230 nan 0.000 0.450 155 S N -2.069 113.653 115.700 0.037 0.000 2.558 155 S HA 0.127 4.605 4.470 0.013 0.000 0.217 155 S C 0.781 175.421 174.600 0.066 0.000 0.975 155 S CA -0.171 58.042 58.200 0.023 0.000 0.912 155 S CB -0.316 62.831 63.200 -0.089 0.000 0.776 155 S HN 0.217 nan 8.310 nan 0.000 0.526 156 L N 1.821 123.118 121.223 0.123 0.000 2.399 156 L HA 0.466 4.814 4.340 0.013 0.000 0.266 156 L C -2.394 174.555 176.870 0.133 0.000 1.114 156 L CA -2.491 52.443 54.840 0.157 0.000 0.804 156 L CB 0.232 42.431 42.059 0.234 0.000 1.146 156 L HN -0.004 nan 8.230 nan 0.000 0.451 157 P HA 0.050 nan 4.420 nan 0.000 0.271 157 P C 0.671 178.033 177.300 0.104 0.000 1.216 157 P CA -0.263 62.882 63.100 0.076 0.000 0.776 157 P CB 0.728 32.459 31.700 0.052 0.000 0.881 158 I N 2.520 123.149 120.570 0.098 0.000 2.502 158 I HA -0.282 3.895 4.170 0.013 0.000 0.258 158 I C 1.147 177.320 176.117 0.093 0.000 1.172 158 I CA 1.951 63.318 61.300 0.111 0.000 1.430 158 I CB -0.433 37.625 38.000 0.096 0.000 1.086 158 I HN 0.415 nan 8.210 nan 0.000 0.440 159 D N -1.641 118.803 120.400 0.074 0.000 2.350 159 D HA -0.073 4.574 4.640 0.013 0.000 0.213 159 D C 1.499 177.839 176.300 0.066 0.000 1.031 159 D CA 0.337 54.373 54.000 0.061 0.000 0.861 159 D CB -0.251 40.576 40.800 0.044 0.000 0.926 159 D HN 0.397 nan 8.370 nan 0.000 0.520 160 E N -0.300 119.950 120.200 0.084 0.000 2.476 160 E HA 0.115 4.472 4.350 0.013 0.000 0.196 160 E C -0.293 176.383 176.600 0.126 0.000 1.029 160 E CA -0.475 55.979 56.400 0.090 0.000 0.896 160 E CB 0.504 30.257 29.700 0.089 0.000 1.012 160 E HN 0.199 nan 8.360 nan 0.000 0.475 161 L N 2.805 124.111 121.223 0.139 0.000 2.380 161 L HA 0.185 4.533 4.340 0.013 0.000 0.273 161 L C -1.755 175.185 176.870 0.117 0.000 1.138 161 L CA -2.169 52.775 54.840 0.173 0.000 0.832 161 L CB 0.074 42.227 42.059 0.156 0.000 1.124 161 L HN -0.044 nan 8.230 nan 0.000 0.454 162 P HA -0.051 nan 4.420 nan 0.000 0.270 162 P C 0.355 177.668 177.300 0.021 0.000 1.216 162 P CA 0.086 63.217 63.100 0.053 0.000 0.788 162 P CB 0.630 32.350 31.700 0.035 0.000 0.883 163 N N 0.003 118.709 118.700 0.010 0.000 2.084 163 N HA -0.152 4.595 4.740 0.013 0.000 0.190 163 N C 0.077 175.583 175.510 -0.007 0.000 1.030 163 N CA 1.264 54.319 53.050 0.007 0.000 0.849 163 N CB 0.097 38.587 38.487 0.006 0.000 1.012 163 N HN 0.669 nan 8.380 nan 0.000 0.423 164 D N -1.133 119.247 120.400 -0.034 0.000 2.570 164 D HA 0.447 5.095 4.640 0.013 0.000 0.244 164 D C -1.272 174.961 176.300 -0.112 0.000 1.178 164 D CA -0.642 53.324 54.000 -0.058 0.000 0.881 164 D CB 1.254 42.029 40.800 -0.042 0.000 1.453 164 D HN -0.116 nan 8.370 nan 0.000 0.447 165 L N 0.263 121.399 121.223 -0.143 0.000 2.365 165 L HA 0.474 4.821 4.340 0.013 0.000 0.273 165 L C -0.873 175.930 176.870 -0.112 0.000 1.000 165 L CA -1.000 53.719 54.840 -0.202 0.000 0.819 165 L CB 1.952 43.838 42.059 -0.289 0.000 1.284 165 L HN 0.494 nan 8.230 nan 0.000 0.418 166 D N 2.766 123.123 120.400 -0.071 0.000 2.443 166 D HA 0.204 4.852 4.640 0.013 0.000 0.221 166 D C -1.446 174.865 176.300 0.020 0.000 1.097 166 D CA -0.213 53.767 54.000 -0.033 0.000 0.865 166 D CB 0.876 41.652 40.800 -0.039 0.000 1.034 166 D HN 0.225 nan 8.370 nan 0.000 0.511 167 F N 3.200 123.095 119.950 -0.092 0.000 2.388 167 F HA 0.213 4.747 4.527 0.012 0.000 0.358 167 F C 0.837 176.665 175.800 0.047 0.000 1.122 167 F CA -0.743 57.232 58.000 -0.042 0.000 1.056 167 F CB 0.672 39.630 39.000 -0.070 0.000 1.155 167 F HN 0.468 nan 8.300 nan 0.000 0.461 168 E N 4.777 124.682 120.200 -0.492 0.000 2.297 168 E HA -0.259 4.099 4.350 0.013 0.000 0.228 168 E C 0.964 177.462 176.600 -0.170 0.000 1.213 168 E CA 0.892 57.091 56.400 -0.334 0.000 0.712 168 E CB -1.126 28.261 29.700 -0.522 0.000 1.202 168 E HN 1.335 nan 8.360 nan 0.000 0.376 169 G N -2.089 106.628 108.800 -0.139 0.000 2.579 169 G HA2 -0.395 3.573 3.960 0.013 0.000 0.222 169 G HA3 -0.395 3.573 3.960 0.013 0.000 0.222 169 G C 0.223 175.033 174.900 -0.150 0.000 1.201 169 G CA 0.651 45.668 45.100 -0.139 0.000 0.710 169 G HN 1.348 nan 8.290 nan 0.000 0.516 170 H N 1.468 120.425 119.070 -0.189 0.000 2.610 170 H HA 0.801 5.365 4.556 0.013 0.000 0.336 170 H C 0.526 175.787 175.328 -0.113 0.000 1.087 170 H CA 0.636 56.545 56.048 -0.231 0.000 1.405 170 H CB 0.496 29.943 29.762 -0.526 0.000 1.460 170 H HN 0.620 nan 8.280 nan 0.000 0.538 171 K N 1.572 121.910 120.400 -0.104 0.000 2.270 171 K HA 0.446 4.774 4.320 0.013 0.000 0.276 171 K C -0.678 175.891 176.600 -0.051 0.000 1.023 171 K CA 0.073 56.321 56.287 -0.066 0.000 0.955 171 K CB 0.635 33.100 32.500 -0.057 0.000 0.975 171 K HN 0.560 nan 8.250 nan 0.000 0.471 172 L N 2.000 123.186 121.223 -0.063 0.000 2.325 172 L HA 0.330 4.678 4.340 0.013 0.000 0.281 172 L C 0.526 177.371 176.870 -0.041 0.000 1.004 172 L CA -0.909 53.887 54.840 -0.074 0.000 0.823 172 L CB 1.896 43.763 42.059 -0.320 0.000 1.236 172 L HN 0.723 nan 8.230 nan 0.000 0.415 173 G N 1.296 110.120 108.800 0.039 0.000 2.346 173 G HA2 0.172 4.140 3.960 0.013 0.000 0.275 173 G HA3 0.172 4.140 3.960 0.013 0.000 0.275 173 G C 0.806 175.752 174.900 0.076 0.000 1.190 173 G CA -0.293 44.837 45.100 0.050 0.000 1.015 173 G HN 0.785 nan 8.290 nan 0.000 0.441 174 S N 1.999 117.723 115.700 0.041 0.000 2.368 174 S HA -0.179 4.298 4.470 0.013 0.000 0.225 174 S C 1.963 176.635 174.600 0.121 0.000 1.030 174 S CA 1.327 59.566 58.200 0.066 0.000 0.999 174 S CB -0.130 63.080 63.200 0.016 0.000 0.844 174 S HN 0.844 nan 8.310 nan 0.000 0.459 175 E N 1.450 121.709 120.200 0.098 0.000 2.047 175 E HA -0.151 4.207 4.350 0.013 0.000 0.191 175 E C 2.212 178.869 176.600 0.095 0.000 0.987 175 E CA 1.622 58.080 56.400 0.096 0.000 0.799 175 E CB -0.208 29.538 29.700 0.075 0.000 0.752 175 E HN 0.461 nan 8.360 nan 0.000 0.449 176 V N -0.810 119.160 119.914 0.095 0.000 2.427 176 V HA -0.173 3.955 4.120 0.013 0.000 0.248 176 V C 2.225 178.355 176.094 0.059 0.000 1.051 176 V CA 1.753 64.098 62.300 0.075 0.000 1.048 176 V CB -0.990 30.880 31.823 0.078 0.000 0.666 176 V HN 0.306 nan 8.190 nan 0.000 0.456 177 F N 1.073 121.004 119.950 -0.033 0.000 2.084 177 F HA -0.038 4.497 4.527 0.012 0.000 0.296 177 F C 2.279 178.021 175.800 -0.097 0.000 1.111 177 F CA 2.248 60.197 58.000 -0.085 0.000 1.224 177 F CB -0.238 38.721 39.000 -0.067 0.000 0.991 177 F HN 0.006 nan 8.300 nan 0.000 0.471 178 V N 0.879 120.830 119.914 0.061 0.000 2.358 178 V HA -0.270 3.857 4.120 0.013 0.000 0.246 178 V C 2.511 178.572 176.094 -0.055 0.000 1.047 178 V CA 2.114 64.383 62.300 -0.051 0.000 1.035 178 V CB -0.793 31.090 31.823 0.100 0.000 0.658 178 V HN 0.302 nan 8.190 nan 0.000 0.452 179 R N 0.525 121.052 120.500 0.046 0.000 2.097 179 R HA -0.291 4.056 4.340 0.013 0.000 0.236 179 R C 2.136 178.458 176.300 0.037 0.000 1.135 179 R CA 2.680 58.831 56.100 0.085 0.000 0.934 179 R CB -0.647 29.693 30.300 0.067 0.000 0.846 179 R HN 0.605 nan 8.270 nan 0.000 0.431 180 D N -0.633 119.745 120.400 -0.038 0.000 2.149 180 D HA -0.180 4.468 4.640 0.013 0.000 0.198 180 D C 1.723 178.031 176.300 0.013 0.000 0.990 180 D CA 1.597 55.599 54.000 0.004 0.000 0.839 180 D CB -0.099 40.608 40.800 -0.156 0.000 0.948 180 D HN 0.358 nan 8.370 nan 0.000 0.460 181 C N -0.365 118.794 119.300 -0.236 0.000 2.425 181 C HA -0.102 4.365 4.460 0.013 0.000 0.277 181 C C 2.327 177.231 174.990 -0.144 0.000 1.280 181 C CA 0.322 59.206 59.018 -0.225 0.000 1.744 181 C CB -1.326 26.091 27.740 -0.538 0.000 1.989 181 C HN 0.357 nan 8.230 nan 0.000 0.491 182 F N 0.723 120.624 119.950 -0.082 0.000 2.179 182 F HA 0.000 4.534 4.527 0.012 0.000 0.292 182 F C 2.421 178.002 175.800 -0.364 0.000 1.089 182 F CA 1.130 59.025 58.000 -0.174 0.000 1.295 182 F CB -1.045 37.881 39.000 -0.124 0.000 1.041 182 F HN 0.248 nan 8.300 nan 0.000 0.487 183 E N -0.972 119.187 120.200 -0.067 0.000 2.160 183 E HA -0.196 4.162 4.350 0.013 0.000 0.195 183 E C 1.070 177.365 176.600 -0.509 0.000 0.991 183 E CA 1.149 57.394 56.400 -0.258 0.000 0.810 183 E CB -0.104 29.518 29.700 -0.129 0.000 0.742 183 E HN 0.458 nan 8.360 nan 0.000 0.466 184 H N -1.106 117.890 119.070 -0.123 0.000 2.581 184 H HA 0.104 4.667 4.556 0.012 0.000 0.275 184 H C -0.635 174.548 175.328 -0.242 0.000 1.126 184 H CA -0.026 55.953 56.048 -0.114 0.000 1.097 184 H CB 0.290 30.051 29.762 -0.002 0.000 1.626 184 H HN 0.224 nan 8.280 nan 0.000 0.565 185 H N -1.334 117.686 119.070 -0.083 0.000 2.592 185 H HA -0.190 4.373 4.556 0.012 0.000 0.323 185 H C 0.089 175.319 175.328 -0.163 0.000 1.117 185 H CA 0.561 56.554 56.048 -0.092 0.000 1.120 185 H CB -2.009 27.679 29.762 -0.124 0.000 1.561 185 H HN 0.527 nan 8.280 nan 0.000 0.409 186 W N 0.124 121.414 121.300 -0.017 0.000 3.211 186 W HA 0.035 4.702 4.660 0.012 0.000 0.292 186 W C 1.833 178.302 176.519 -0.084 0.000 1.268 186 W CA 0.458 57.764 57.345 -0.065 0.000 1.702 186 W CB 0.395 29.754 29.460 -0.168 0.000 1.092 186 W HN 0.515 nan 8.180 nan 0.000 0.643 187 D N -0.347 120.115 120.400 0.103 0.000 2.249 187 D HA -0.048 4.600 4.640 0.013 0.000 0.205 187 D C 1.052 177.377 176.300 0.042 0.000 0.962 187 D CA 1.057 55.067 54.000 0.016 0.000 0.860 187 D CB -0.767 39.972 40.800 -0.101 0.000 0.955 187 D HN 0.043 nan 8.370 nan 0.000 0.505 188 T N -2.084 112.508 114.554 0.063 0.000 2.936 188 T HA 0.359 4.717 4.350 0.013 0.000 0.282 188 T C 1.117 175.837 174.700 0.033 0.000 1.003 188 T CA -0.876 61.252 62.100 0.046 0.000 1.005 188 T CB 1.974 70.872 68.868 0.051 0.000 1.097 188 T HN -0.048 nan 8.240 nan 0.000 0.532 189 L N 0.342 121.573 121.223 0.013 0.000 2.093 189 L HA 0.054 4.402 4.340 0.013 0.000 0.208 189 L C 1.904 178.749 176.870 -0.041 0.000 1.085 189 L CA 1.882 56.715 54.840 -0.012 0.000 0.755 189 L CB -0.972 41.072 42.059 -0.025 0.000 0.904 189 L HN 0.684 nan 8.230 nan 0.000 0.435 190 D N -0.542 119.837 120.400 -0.035 0.000 2.144 190 D HA -0.173 4.475 4.640 0.013 0.000 0.199 190 D C 2.400 178.669 176.300 -0.051 0.000 0.984 190 D CA 1.568 55.537 54.000 -0.052 0.000 0.834 190 D CB -0.121 40.660 40.800 -0.030 0.000 0.955 190 D HN 0.601 nan 8.370 nan 0.000 0.465 191 S N -0.037 115.645 115.700 -0.029 0.000 2.370 191 S HA -0.171 4.306 4.470 0.013 0.000 0.226 191 S C 2.073 176.643 174.600 -0.051 0.000 1.033 191 S CA 1.681 59.853 58.200 -0.046 0.000 1.011 191 S CB -0.841 62.347 63.200 -0.019 0.000 0.852 191 S HN 0.134 nan 8.310 nan 0.000 0.457 192 T N 3.405 117.946 114.554 -0.022 0.000 2.674 192 T HA 0.067 4.425 4.350 0.013 0.000 0.265 192 T C 1.778 176.430 174.700 -0.080 0.000 1.039 192 T CA 1.610 63.700 62.100 -0.017 0.000 1.150 192 T CB -0.649 68.217 68.868 -0.003 0.000 0.864 192 T HN 0.329 nan 8.240 nan 0.000 0.427 193 L N 1.007 122.159 121.223 -0.119 0.000 2.127 193 L HA -0.139 4.209 4.340 0.013 0.000 0.211 193 L C 2.349 179.176 176.870 -0.072 0.000 1.089 193 L CA 1.111 55.858 54.840 -0.155 0.000 0.757 193 L CB -0.712 41.189 42.059 -0.264 0.000 0.899 193 L HN 0.208 nan 8.230 nan 0.000 0.434 194 D N -0.132 120.232 120.400 -0.061 0.000 2.123 194 D HA -0.124 4.524 4.640 0.013 0.000 0.200 194 D C 2.195 178.468 176.300 -0.046 0.000 0.976 194 D CA 0.900 54.872 54.000 -0.047 0.000 0.831 194 D CB -0.065 40.696 40.800 -0.067 0.000 0.974 194 D HN 0.101 nan 8.370 nan 0.000 0.469 195 K N 0.494 120.863 120.400 -0.052 0.000 2.217 195 K HA 0.029 4.357 4.320 0.013 0.000 0.202 195 K C 2.074 178.664 176.600 -0.016 0.000 1.051 195 K CA 0.152 56.415 56.287 -0.039 0.000 0.952 195 K CB -0.316 32.162 32.500 -0.036 0.000 0.736 195 K HN 0.101 nan 8.250 nan 0.000 0.453 196 V N 1.131 121.030 119.914 -0.026 0.000 2.535 196 V HA -0.089 4.038 4.120 0.013 0.000 0.246 196 V C 2.299 178.380 176.094 -0.021 0.000 1.045 196 V CA 1.309 63.592 62.300 -0.030 0.000 1.058 196 V CB -0.391 31.370 31.823 -0.104 0.000 0.689 196 V HN 0.207 nan 8.190 nan 0.000 0.461 197 A N 0.900 123.714 122.820 -0.011 0.000 1.896 197 A HA -0.282 4.045 4.320 0.013 0.000 0.220 197 A C 1.648 179.222 177.584 -0.016 0.000 1.206 197 A CA 2.464 54.503 52.037 0.003 0.000 0.647 197 A CB -0.609 18.400 19.000 0.014 0.000 0.828 197 A HN 0.617 nan 8.150 nan 0.000 0.455 198 N N -0.339 118.349 118.700 -0.018 0.000 2.376 198 N HA 0.078 4.825 4.740 0.013 0.000 0.249 198 N C -0.108 175.389 175.510 -0.020 0.000 1.140 198 N CA 0.223 53.261 53.050 -0.021 0.000 0.870 198 N CB 0.153 38.629 38.487 -0.018 0.000 1.124 198 N HN 0.405 nan 8.380 nan 0.000 0.505 199 T N 0.053 114.592 114.554 -0.024 0.000 2.910 199 T HA 0.170 4.528 4.350 0.013 0.000 0.293 199 T C 1.327 176.010 174.700 -0.029 0.000 1.015 199 T CA -0.246 61.846 62.100 -0.013 0.000 1.094 199 T CB 0.697 69.567 68.868 0.003 0.000 0.968 199 T HN 0.268 nan 8.240 nan 0.000 0.521 200 S N 2.283 117.990 115.700 0.013 0.000 2.511 200 S HA 0.176 4.654 4.470 0.013 0.000 0.214 200 S C 0.529 175.203 174.600 0.124 0.000 0.997 200 S CA -0.370 57.864 58.200 0.056 0.000 0.908 200 S CB 0.073 63.321 63.200 0.080 0.000 0.803 200 S HN 0.490 nan 8.310 nan 0.000 0.504 201 V N 4.522 124.496 119.914 0.100 0.000 2.521 201 V HA 0.245 4.373 4.120 0.013 0.000 0.286 201 V C -2.313 173.891 176.094 0.184 0.000 1.034 201 V CA -1.480 60.905 62.300 0.141 0.000 1.045 201 V CB 0.129 32.016 31.823 0.106 0.000 0.974 201 V HN 0.231 nan 8.190 nan 0.000 0.480 202 P HA 0.293 nan 4.420 nan 0.000 0.268 202 P C -0.895 176.536 177.300 0.217 0.000 1.205 202 P CA -0.208 63.057 63.100 0.275 0.000 0.771 202 P CB 0.637 32.498 31.700 0.267 0.000 0.858 203 L N 4.249 125.568 121.223 0.160 0.000 2.436 203 L HA 0.588 4.936 4.340 0.013 0.000 0.268 203 L C -1.543 175.373 176.870 0.077 0.000 0.974 203 L CA -0.371 54.552 54.840 0.139 0.000 0.826 203 L CB 1.434 43.570 42.059 0.129 0.000 1.291 203 L HN 0.244 nan 8.230 nan 0.000 0.406 204 I N 4.594 125.199 120.570 0.057 0.000 2.436 204 I HA 0.684 4.862 4.170 0.013 0.000 0.289 204 I C -0.301 175.765 176.117 -0.084 0.000 1.010 204 I CA -0.686 60.577 61.300 -0.061 0.000 1.098 204 I CB 2.013 39.959 38.000 -0.090 0.000 1.266 204 I HN 0.849 nan 8.210 nan 0.000 0.434 205 A N 7.134 129.871 122.820 -0.139 0.000 2.258 205 A HA 0.686 5.014 4.320 0.013 0.000 0.316 205 A C -1.035 176.434 177.584 -0.193 0.000 1.279 205 A CA -0.259 51.741 52.037 -0.062 0.000 0.876 205 A CB 0.101 19.089 19.000 -0.019 0.000 1.170 205 A HN 0.516 nan 8.150 nan 0.000 0.520 206 F N 2.126 122.147 119.950 0.118 0.000 2.410 206 F HA 0.467 5.001 4.527 0.012 0.000 0.349 206 F C 1.226 177.064 175.800 0.063 0.000 1.117 206 F CA 0.126 58.190 58.000 0.107 0.000 1.104 206 F CB 1.999 41.066 39.000 0.112 0.000 1.122 206 F HN 0.599 nan 8.300 nan 0.000 0.483 207 T N 0.283 114.946 114.554 0.181 0.000 2.945 207 T HA 0.847 5.204 4.350 0.013 0.000 0.286 207 T C -0.295 174.471 174.700 0.111 0.000 1.025 207 T CA -1.040 61.126 62.100 0.110 0.000 1.039 207 T CB 1.788 70.666 68.868 0.017 0.000 1.068 207 T HN 0.703 nan 8.240 nan 0.000 0.497 208 A N 0.975 123.837 122.820 0.070 0.000 2.310 208 A HA 0.668 4.996 4.320 0.013 0.000 0.299 208 A C 1.600 179.211 177.584 0.044 0.000 1.147 208 A CA -0.157 51.903 52.037 0.037 0.000 0.818 208 A CB -0.574 18.418 19.000 -0.012 0.000 1.096 208 A HN 1.207 nan 8.150 nan 0.000 0.495 209 N N 1.089 119.813 118.700 0.039 0.000 2.061 209 N HA -0.105 4.642 4.740 0.013 0.000 0.193 209 N C 0.867 176.399 175.510 0.037 0.000 1.030 209 N CA 2.165 55.241 53.050 0.043 0.000 0.856 209 N CB -0.647 37.862 38.487 0.036 0.000 1.023 209 N HN 1.459 nan 8.380 nan 0.000 0.424 210 N N 0.531 119.242 118.700 0.020 0.000 2.813 210 N HA 0.363 5.111 4.740 0.013 0.000 0.282 210 N C -1.478 174.041 175.510 0.014 0.000 1.748 210 N CA -0.338 52.725 53.050 0.022 0.000 0.860 210 N CB 0.246 38.740 38.487 0.012 0.000 1.204 210 N HN 0.506 nan 8.380 nan 0.000 0.490 211 D N 0.302 120.726 120.400 0.040 0.000 2.316 211 D HA 0.173 4.821 4.640 0.013 0.000 0.245 211 D C 0.001 176.356 176.300 0.092 0.000 1.171 211 D CA -0.200 53.834 54.000 0.057 0.000 0.856 211 D CB 1.002 41.875 40.800 0.121 0.000 1.090 211 D HN 0.447 nan 8.370 nan 0.000 0.476 212 D N 3.142 123.597 120.400 0.093 0.000 2.162 212 D HA -0.107 4.540 4.640 0.013 0.000 0.203 212 D C 1.479 177.968 176.300 0.314 0.000 0.967 212 D CA 0.524 54.642 54.000 0.197 0.000 0.840 212 D CB 0.076 41.020 40.800 0.239 0.000 0.972 212 D HN 0.565 nan 8.370 nan 0.000 0.482 213 W N 1.499 122.773 121.300 -0.044 0.000 2.392 213 W HA 0.036 4.701 4.660 0.008 0.000 0.279 213 W C 0.629 177.113 176.519 -0.058 0.000 1.225 213 W CA 0.182 57.462 57.345 -0.108 0.000 1.233 213 W CB -0.458 28.784 29.460 -0.364 0.000 1.122 213 W HN -0.278 nan 8.180 nan 0.000 0.561 214 V N 1.140 121.188 119.914 0.223 0.000 2.525 214 V HA 0.216 4.343 4.120 0.013 0.000 0.299 214 V C -0.050 176.128 176.094 0.140 0.000 1.034 214 V CA -1.642 60.766 62.300 0.179 0.000 0.863 214 V CB 1.970 33.935 31.823 0.236 0.000 0.999 214 V HN -0.265 nan 8.190 nan 0.000 0.423 215 K N 3.204 123.668 120.400 0.107 0.000 2.234 215 K HA 0.286 4.614 4.320 0.013 0.000 0.282 215 K C 0.782 177.431 176.600 0.081 0.000 1.039 215 K CA -0.304 56.038 56.287 0.091 0.000 0.928 215 K CB 1.772 34.319 32.500 0.078 0.000 1.039 215 K HN 0.675 nan 8.250 nan 0.000 0.470 216 Q N 2.673 122.521 119.800 0.080 0.000 2.119 216 Q HA -0.235 4.113 4.340 0.013 0.000 0.201 216 Q C 2.216 178.285 176.000 0.115 0.000 0.972 216 Q CA 2.187 58.020 55.803 0.049 0.000 0.847 216 Q CB 0.152 28.928 28.738 0.064 0.000 0.903 216 Q HN 0.788 nan 8.270 nan 0.000 0.433 217 E N 1.108 121.406 120.200 0.164 0.000 2.118 217 E HA -0.260 4.098 4.350 0.013 0.000 0.195 217 E C 1.477 178.163 176.600 0.143 0.000 0.992 217 E CA 1.641 58.156 56.400 0.191 0.000 0.804 217 E CB -0.653 29.119 29.700 0.120 0.000 0.741 217 E HN 0.694 nan 8.360 nan 0.000 0.458 218 E N -0.260 119.991 120.200 0.086 0.000 2.216 218 E HA -0.012 4.346 4.350 0.013 0.000 0.192 218 E C 2.293 178.906 176.600 0.022 0.000 0.988 218 E CA 0.809 57.237 56.400 0.046 0.000 0.834 218 E CB 0.184 29.904 29.700 0.033 0.000 0.772 218 E HN 0.416 nan 8.360 nan 0.000 0.479 219 V N 0.733 120.655 119.914 0.013 0.000 2.307 219 V HA -0.252 3.876 4.120 0.013 0.000 0.245 219 V C 1.875 177.950 176.094 -0.031 0.000 1.045 219 V CA 1.601 63.873 62.300 -0.047 0.000 1.024 219 V CB -0.589 31.175 31.823 -0.097 0.000 0.651 219 V HN 0.223 nan 8.190 nan 0.000 0.449 220 Y N 0.684 120.983 120.300 -0.000 0.000 2.207 220 Y HA -0.258 4.298 4.550 0.011 0.000 0.287 220 Y C 2.392 178.298 175.900 0.010 0.000 1.156 220 Y CA 1.832 59.931 58.100 -0.001 0.000 1.182 220 Y CB -0.685 37.779 38.460 0.007 0.000 0.979 220 Y HN 0.355 nan 8.280 nan 0.000 0.521 221 D N -0.878 119.626 120.400 0.173 0.000 2.144 221 D HA -0.197 4.451 4.640 0.013 0.000 0.199 221 D C 2.320 178.642 176.300 0.036 0.000 0.984 221 D CA 1.085 55.151 54.000 0.110 0.000 0.834 221 D CB -0.149 40.673 40.800 0.037 0.000 0.955 221 D HN 0.128 nan 8.370 nan 0.000 0.465 222 M N -0.139 119.427 119.600 -0.056 0.000 2.099 222 M HA -0.129 4.359 4.480 0.013 0.000 0.262 222 M C 1.601 177.880 176.300 -0.034 0.000 1.067 222 M CA 1.045 56.262 55.300 -0.139 0.000 1.124 222 M CB -0.461 32.008 32.600 -0.219 0.000 1.353 222 M HN 0.104 nan 8.290 nan 0.000 0.410 223 L N 1.137 122.357 121.223 -0.006 0.000 2.079 223 L HA -0.090 4.257 4.340 0.013 0.000 0.210 223 L C 2.694 179.602 176.870 0.063 0.000 1.081 223 L CA 2.040 56.889 54.840 0.014 0.000 0.752 223 L CB -1.722 40.358 42.059 0.035 0.000 0.896 223 L HN 0.419 nan 8.230 nan 0.000 0.433 224 A N -2.238 120.660 122.820 0.129 0.000 2.209 224 A HA -0.159 4.169 4.320 0.013 0.000 0.212 224 A C 1.533 179.159 177.584 0.071 0.000 1.158 224 A CA 0.938 53.038 52.037 0.104 0.000 0.742 224 A CB -0.792 18.279 19.000 0.119 0.000 0.790 224 A HN 0.541 nan 8.150 nan 0.000 0.472 225 H N -1.107 117.940 119.070 -0.039 0.000 2.586 225 H HA 0.358 4.922 4.556 0.013 0.000 0.273 225 H C -0.010 175.285 175.328 -0.056 0.000 0.997 225 H CA -0.387 55.633 56.048 -0.045 0.000 1.177 225 H CB 0.068 29.800 29.762 -0.049 0.000 1.471 225 H HN 0.361 nan 8.280 nan 0.000 0.538 226 I N 1.552 122.142 120.570 0.034 0.000 2.363 226 I HA 0.038 4.215 4.170 0.013 0.000 0.292 226 I C 1.032 177.115 176.117 -0.056 0.000 1.075 226 I CA 0.110 61.394 61.300 -0.027 0.000 1.333 226 I CB 1.105 39.076 38.000 -0.047 0.000 1.415 226 I HN 0.206 nan 8.210 nan 0.000 0.502 227 R N 2.470 122.933 120.500 -0.061 0.000 2.081 227 R HA -0.140 4.208 4.340 0.013 0.000 0.235 227 R C 2.229 178.478 176.300 -0.086 0.000 1.131 227 R CA 1.934 57.995 56.100 -0.066 0.000 0.960 227 R CB -0.492 29.777 30.300 -0.051 0.000 0.856 227 R HN 0.788 nan 8.270 nan 0.000 0.436 228 T N -2.297 112.166 114.554 -0.151 0.000 2.897 228 T HA -0.051 4.306 4.350 0.013 0.000 0.271 228 T C 1.646 176.239 174.700 -0.179 0.000 1.084 228 T CA 1.035 62.997 62.100 -0.230 0.000 1.123 228 T CB -0.338 68.173 68.868 -0.595 0.000 0.865 228 T HN 0.485 nan 8.240 nan 0.000 0.496 229 G N 2.350 111.065 108.800 -0.141 0.000 2.166 229 G HA2 -0.271 3.696 3.960 0.013 0.000 0.260 229 G HA3 -0.271 3.696 3.960 0.013 0.000 0.260 229 G C 0.033 174.942 174.900 0.015 0.000 0.986 229 G CA 0.378 45.452 45.100 -0.044 0.000 0.683 229 G HN 0.952 nan 8.290 nan 0.000 0.527 230 H N -0.619 118.462 119.070 0.018 0.000 2.741 230 H HA 0.579 5.142 4.556 0.013 0.000 0.261 230 H C 0.614 175.956 175.328 0.024 0.000 1.365 230 H CA -0.198 55.863 56.048 0.021 0.000 1.266 230 H CB -0.504 29.278 29.762 0.033 0.000 1.485 230 H HN 0.801 nan 8.280 nan 0.000 0.529 231 C N 0.869 120.218 119.300 0.080 0.000 3.239 231 C HA 0.818 5.285 4.460 0.013 0.000 0.317 231 C C -0.797 174.184 174.990 -0.016 0.000 1.310 231 C CA -1.119 57.918 59.018 0.033 0.000 1.371 231 C CB 1.940 29.684 27.740 0.006 0.000 1.714 231 C HN 0.766 nan 8.230 nan 0.000 0.473 232 K N 0.663 121.020 120.400 -0.072 0.000 2.523 232 K HA 0.743 5.071 4.320 0.013 0.000 0.257 232 K C -1.989 174.453 176.600 -0.264 0.000 0.932 232 K CA -0.522 55.645 56.287 -0.200 0.000 0.812 232 K CB 2.147 34.482 32.500 -0.275 0.000 1.326 232 K HN 0.875 nan 8.250 nan 0.000 0.433 233 L N 4.185 125.226 121.223 -0.304 0.000 2.296 233 L HA 0.533 4.880 4.340 0.013 0.000 0.286 233 L C -1.608 175.054 176.870 -0.347 0.000 1.023 233 L CA -0.377 54.293 54.840 -0.283 0.000 0.812 233 L CB 0.526 42.414 42.059 -0.284 0.000 1.223 233 L HN 0.628 nan 8.230 nan 0.000 0.421 234 Y N 1.742 121.911 120.300 -0.217 0.000 2.562 234 Y HA 0.596 5.153 4.550 0.012 0.000 0.343 234 Y C 0.189 176.157 175.900 0.112 0.000 1.025 234 Y CA -0.640 57.440 58.100 -0.032 0.000 1.082 234 Y CB 2.345 40.816 38.460 0.020 0.000 1.264 234 Y HN 0.589 nan 8.280 nan 0.000 0.478 235 S N 1.268 117.177 115.700 0.348 0.000 2.578 235 S HA 0.766 5.244 4.470 0.013 0.000 0.301 235 S C -1.082 173.671 174.600 0.255 0.000 1.091 235 S CA -0.944 57.413 58.200 0.262 0.000 1.032 235 S CB 1.112 64.404 63.200 0.153 0.000 1.064 235 S HN 0.551 nan 8.310 nan 0.000 0.508 236 L N 2.605 123.932 121.223 0.174 0.000 2.357 236 L HA 0.292 4.640 4.340 0.013 0.000 0.273 236 L C 1.525 178.420 176.870 0.041 0.000 1.080 236 L CA -1.152 53.730 54.840 0.069 0.000 0.803 236 L CB 0.803 42.877 42.059 0.026 0.000 1.174 236 L HN 0.844 nan 8.230 nan 0.000 0.443 237 L N 2.075 123.305 121.223 0.011 0.000 1.957 237 L HA -0.079 4.269 4.340 0.013 0.000 0.228 237 L C 1.313 178.188 176.870 0.007 0.000 1.086 237 L CA 2.382 57.229 54.840 0.011 0.000 0.796 237 L CB -1.627 40.429 42.059 -0.005 0.000 0.900 237 L HN 0.661 nan 8.230 nan 0.000 0.439 238 G N -2.534 106.258 108.800 -0.014 0.000 2.968 238 G HA2 0.412 4.380 3.960 0.013 0.000 0.206 238 G HA3 0.412 4.380 3.960 0.013 0.000 0.206 238 G C -0.194 174.687 174.900 -0.033 0.000 2.051 238 G CA 0.361 45.449 45.100 -0.020 0.000 0.773 238 G HN 0.740 nan 8.290 nan 0.000 0.741 239 S N -1.692 113.972 115.700 -0.060 0.000 3.339 239 S HA -0.050 4.427 4.470 0.013 0.000 0.856 239 S C 0.607 175.158 174.600 -0.081 0.000 1.139 239 S CA 0.785 58.929 58.200 -0.093 0.000 1.044 239 S CB -1.022 62.114 63.200 -0.107 0.000 0.721 239 S HN 1.791 nan 8.310 nan 0.000 0.267 240 S N 3.021 118.650 115.700 -0.117 0.000 2.626 240 S HA 0.472 4.949 4.470 0.013 0.000 0.243 240 S C 0.961 175.472 174.600 -0.147 0.000 1.116 240 S CA 0.444 58.572 58.200 -0.120 0.000 1.089 240 S CB -0.162 62.945 63.200 -0.155 0.000 1.180 240 S HN 1.039 nan 8.310 nan 0.000 0.523 241 H N 0.958 119.806 119.070 -0.370 0.000 2.529 241 H HA 0.272 4.836 4.556 0.013 0.000 0.277 241 H C -0.275 174.827 175.328 -0.377 0.000 0.999 241 H CA 1.017 56.826 56.048 -0.399 0.000 1.256 241 H CB -0.305 29.019 29.762 -0.731 0.000 1.402 241 H HN 0.497 nan 8.280 nan 0.000 0.566 242 D N 0.044 120.239 120.400 -0.343 0.000 2.365 242 D HA 0.013 4.661 4.640 0.013 0.000 0.237 242 D C 0.862 176.973 176.300 -0.314 0.000 1.190 242 D CA -0.113 53.686 54.000 -0.335 0.000 0.867 242 D CB 0.469 41.100 40.800 -0.281 0.000 1.050 242 D HN 0.324 nan 8.370 nan 0.000 0.491 243 L N 2.497 123.488 121.223 -0.388 0.000 2.395 243 L HA 0.154 4.502 4.340 0.013 0.000 0.218 243 L C 1.911 178.589 176.870 -0.320 0.000 1.130 243 L CA 0.573 55.162 54.840 -0.418 0.000 0.826 243 L CB 0.196 41.814 42.059 -0.734 0.000 0.941 243 L HN 0.436 nan 8.230 nan 0.000 0.451 244 G N -0.908 107.727 108.800 -0.275 0.000 3.820 244 G HA2 0.044 4.012 3.960 0.013 0.000 0.293 244 G HA3 0.044 4.012 3.960 0.013 0.000 0.293 244 G C 0.955 175.751 174.900 -0.173 0.000 1.152 244 G CA -0.313 44.658 45.100 -0.215 0.000 0.921 244 G HN 0.225 nan 8.290 nan 0.000 0.544 245 E N 0.708 120.805 120.200 -0.171 0.000 2.106 245 E HA -0.078 4.280 4.350 0.013 0.000 0.192 245 E C 0.716 177.250 176.600 -0.110 0.000 0.984 245 E CA 1.060 57.376 56.400 -0.139 0.000 0.806 245 E CB 0.157 29.773 29.700 -0.139 0.000 0.750 245 E HN 0.628 nan 8.360 nan 0.000 0.458 246 N N -2.581 116.054 118.700 -0.108 0.000 2.927 246 N HA 0.059 4.806 4.740 0.013 0.000 0.248 246 N C 0.120 175.576 175.510 -0.090 0.000 1.443 246 N CA -0.572 52.426 53.050 -0.087 0.000 0.870 246 N CB 0.255 38.699 38.487 -0.072 0.000 1.444 246 N HN -0.109 nan 8.380 nan 0.000 0.519 247 L N -0.012 121.167 121.223 -0.072 0.000 2.187 247 L HA -0.103 4.244 4.340 0.013 0.000 0.213 247 L C 1.717 178.552 176.870 -0.059 0.000 1.100 247 L CA 0.935 55.739 54.840 -0.061 0.000 0.765 247 L CB -0.332 41.699 42.059 -0.046 0.000 0.904 247 L HN 0.498 nan 8.230 nan 0.000 0.437 248 V N -1.090 118.791 119.914 -0.056 0.000 2.323 248 V HA -0.203 3.925 4.120 0.013 0.000 0.244 248 V C 2.358 178.415 176.094 -0.063 0.000 1.041 248 V CA 1.213 63.486 62.300 -0.044 0.000 1.025 248 V CB 0.188 31.989 31.823 -0.036 0.000 0.656 248 V HN 0.145 nan 8.190 nan 0.000 0.451 249 V N -0.169 119.696 119.914 -0.082 0.000 2.287 249 V HA -0.271 3.856 4.120 0.013 0.000 0.248 249 V C 2.399 178.417 176.094 -0.127 0.000 1.053 249 V CA 2.361 64.601 62.300 -0.100 0.000 1.027 249 V CB -0.491 31.263 31.823 -0.115 0.000 0.646 249 V HN 0.542 nan 8.190 nan 0.000 0.447 250 L N 0.750 121.870 121.223 -0.172 0.000 2.083 250 L HA -0.181 4.167 4.340 0.013 0.000 0.209 250 L C 2.578 179.208 176.870 -0.401 0.000 1.083 250 L CA 2.448 57.116 54.840 -0.287 0.000 0.752 250 L CB -0.490 41.379 42.059 -0.316 0.000 0.899 250 L HN 0.415 nan 8.230 nan 0.000 0.433 251 R N -0.431 119.940 120.500 -0.215 0.000 2.153 251 R HA -0.118 4.229 4.340 0.013 0.000 0.218 251 R C 1.940 178.185 176.300 -0.093 0.000 1.072 251 R CA 1.725 57.762 56.100 -0.104 0.000 0.990 251 R CB -1.151 29.185 30.300 0.059 0.000 0.889 251 R HN 0.514 nan 8.270 nan 0.000 0.452 252 N N -0.516 118.130 118.700 -0.088 0.000 2.244 252 N HA -0.168 4.580 4.740 0.013 0.000 0.183 252 N C 1.285 176.698 175.510 -0.161 0.000 1.016 252 N CA 1.242 54.233 53.050 -0.098 0.000 0.866 252 N CB -0.241 38.204 38.487 -0.070 0.000 0.980 252 N HN 0.304 nan 8.380 nan 0.000 0.430 253 F N 0.350 120.115 119.950 -0.310 0.000 2.060 253 F HA -0.102 4.433 4.527 0.014 0.000 0.295 253 F C 1.554 177.173 175.800 -0.303 0.000 1.120 253 F CA 1.323 59.120 58.000 -0.339 0.000 1.205 253 F CB -1.038 37.766 39.000 -0.327 0.000 0.986 253 F HN 0.011 nan 8.300 nan 0.000 0.470 254 Y N 1.200 121.074 120.300 -0.709 0.000 2.151 254 Y HA -0.277 4.281 4.550 0.014 0.000 0.284 254 Y C 2.857 178.270 175.900 -0.813 0.000 1.166 254 Y CA 1.713 59.223 58.100 -0.983 0.000 1.163 254 Y CB -1.533 36.177 38.460 -1.250 0.000 0.974 254 Y HN 0.358 nan 8.280 nan 0.000 0.511 255 Q N -0.512 119.051 119.800 -0.395 0.000 2.083 255 Q HA -0.137 4.210 4.340 0.013 0.000 0.198 255 Q C 2.272 177.952 176.000 -0.534 0.000 0.969 255 Q CA 1.709 57.258 55.803 -0.422 0.000 0.838 255 Q CB -0.053 28.579 28.738 -0.177 0.000 0.900 255 Q HN 0.379 nan 8.270 nan 0.000 0.436 256 S N -0.027 115.370 115.700 -0.505 0.000 2.356 256 S HA -0.116 4.361 4.470 0.013 0.000 0.223 256 S C 1.973 176.237 174.600 -0.560 0.000 1.032 256 S CA 1.326 59.165 58.200 -0.601 0.000 1.005 256 S CB -0.200 62.439 63.200 -0.936 0.000 0.867 256 S HN 0.263 nan 8.310 nan 0.000 0.449 257 V N 1.694 121.254 119.914 -0.591 0.000 2.358 257 V HA -0.162 3.965 4.120 0.013 0.000 0.246 257 V C 2.478 178.410 176.094 -0.270 0.000 1.047 257 V CA 2.014 64.105 62.300 -0.348 0.000 1.035 257 V CB -1.297 30.238 31.823 -0.479 0.000 0.658 257 V HN 0.513 nan 8.190 nan 0.000 0.452 258 T N -0.285 114.073 114.554 -0.325 0.000 2.746 258 T HA -0.215 4.142 4.350 0.013 0.000 0.267 258 T C 1.927 176.517 174.700 -0.184 0.000 1.039 258 T CA 1.521 63.489 62.100 -0.219 0.000 1.142 258 T CB -0.204 68.546 68.868 -0.196 0.000 0.866 258 T HN 0.482 nan 8.240 nan 0.000 0.444 259 K N 1.138 121.365 120.400 -0.288 0.000 2.026 259 K HA 0.042 4.369 4.320 0.013 0.000 0.208 259 K C 2.744 179.292 176.600 -0.086 0.000 1.048 259 K CA 1.196 57.387 56.287 -0.161 0.000 0.929 259 K CB -0.336 32.047 32.500 -0.195 0.000 0.713 259 K HN 0.285 nan 8.250 nan 0.000 0.439 260 A N 1.651 124.431 122.820 -0.066 0.000 1.908 260 A HA -0.144 4.183 4.320 0.013 0.000 0.218 260 A C 2.380 179.874 177.584 -0.150 0.000 1.181 260 A CA 1.936 53.955 52.037 -0.031 0.000 0.627 260 A CB -0.674 18.414 19.000 0.146 0.000 0.818 260 A HN 0.351 nan 8.150 nan 0.000 0.445 261 A N -0.367 122.345 122.820 -0.179 0.000 1.969 261 A HA -0.015 4.312 4.320 0.013 0.000 0.218 261 A C 2.100 179.653 177.584 -0.050 0.000 1.169 261 A CA 1.398 53.255 52.037 -0.300 0.000 0.635 261 A CB -0.516 18.210 19.000 -0.458 0.000 0.810 261 A HN 0.509 nan 8.150 nan 0.000 0.445 262 I N -0.441 120.197 120.570 0.114 0.000 2.163 262 I HA -0.235 3.942 4.170 0.013 0.000 0.240 262 I C 3.017 179.180 176.117 0.077 0.000 1.081 262 I CA 1.007 62.443 61.300 0.227 0.000 1.353 262 I CB -0.398 37.708 38.000 0.177 0.000 1.054 262 I HN 0.339 nan 8.210 nan 0.000 0.407 263 A N 0.724 123.546 122.820 0.004 0.000 1.883 263 A HA -0.248 4.079 4.320 0.013 0.000 0.217 263 A C 2.322 179.865 177.584 -0.068 0.000 1.186 263 A CA 1.933 53.961 52.037 -0.016 0.000 0.624 263 A CB -0.670 18.320 19.000 -0.015 0.000 0.822 263 A HN 0.388 nan 8.150 nan 0.000 0.444 264 M N -1.221 118.249 119.600 -0.216 0.000 2.394 264 M HA -0.086 4.401 4.480 0.013 0.000 0.264 264 M C 1.671 177.821 176.300 -0.250 0.000 1.073 264 M CA 1.554 56.645 55.300 -0.348 0.000 1.111 264 M CB -0.394 31.702 32.600 -0.841 0.000 1.401 264 M HN 0.548 nan 8.290 nan 0.000 0.448 265 D N 0.272 120.604 120.400 -0.113 0.000 2.264 265 D HA -0.088 4.559 4.640 0.013 0.000 0.208 265 D C 1.548 177.921 176.300 0.123 0.000 0.966 265 D CA 1.104 55.208 54.000 0.173 0.000 0.864 265 D CB 0.109 41.092 40.800 0.306 0.000 0.933 265 D HN 0.335 nan 8.370 nan 0.000 0.499 266 G N -1.591 107.247 108.800 0.063 0.000 3.707 266 G HA2 0.387 4.355 3.960 0.013 0.000 0.286 266 G HA3 0.387 4.355 3.960 0.013 0.000 0.286 266 G C 0.953 175.881 174.900 0.046 0.000 1.112 266 G CA -0.054 45.082 45.100 0.060 0.000 0.861 266 G HN 0.406 nan 8.290 nan 0.000 0.534 267 G N -0.377 108.449 108.800 0.044 0.000 2.153 267 G HA2 -0.244 3.724 3.960 0.013 0.000 0.252 267 G HA3 -0.244 3.724 3.960 0.013 0.000 0.252 267 G C 0.433 175.341 174.900 0.013 0.000 0.994 267 G CA 0.582 45.702 45.100 0.033 0.000 0.698 267 G HN 0.891 nan 8.290 nan 0.000 0.521 268 S N -1.460 114.244 115.700 0.007 0.000 2.638 268 S HA 0.742 5.220 4.470 0.013 0.000 0.298 268 S C 0.661 175.270 174.600 0.015 0.000 1.111 268 S CA -0.639 57.571 58.200 0.016 0.000 1.027 268 S CB 1.358 64.572 63.200 0.024 0.000 1.064 268 S HN 0.392 nan 8.310 nan 0.000 0.525 269 L N 2.325 123.575 121.223 0.046 0.000 2.858 269 L HA 0.500 4.848 4.340 0.013 0.000 0.251 269 L C -0.417 176.554 176.870 0.168 0.000 1.149 269 L CA 0.428 55.317 54.840 0.082 0.000 0.955 269 L CB 0.207 42.308 42.059 0.069 0.000 1.289 269 L HN 0.521 nan 8.230 nan 0.000 0.542 270 E N -0.179 120.105 120.200 0.139 0.000 2.174 270 E HA 0.289 4.647 4.350 0.013 0.000 0.282 270 E C 0.970 177.628 176.600 0.096 0.000 0.992 270 E CA 0.018 56.528 56.400 0.183 0.000 0.803 270 E CB 1.062 30.837 29.700 0.125 0.000 1.090 270 E HN 0.221 nan 8.360 nan 0.000 0.396 271 I N -0.890 119.695 120.570 0.024 0.000 3.861 271 I HA 0.175 4.353 4.170 0.013 0.000 0.329 271 I C -0.040 176.055 176.117 -0.036 0.000 1.321 271 I CA -0.382 60.877 61.300 -0.069 0.000 1.126 271 I CB 0.064 37.923 38.000 -0.235 0.000 1.018 271 I HN 0.203 nan 8.210 nan 0.000 0.407 272 D N 2.526 122.933 120.400 0.012 0.000 2.498 272 D HA 0.186 4.834 4.640 0.013 0.000 0.229 272 D C -0.268 176.064 176.300 0.053 0.000 1.188 272 D CA 0.044 54.066 54.000 0.036 0.000 1.028 272 D CB 1.309 42.138 40.800 0.049 0.000 1.087 272 D HN 0.123 nan 8.370 nan 0.000 0.510 273 V N 1.387 121.341 119.914 0.067 0.000 3.001 273 V HA 0.243 4.370 4.120 0.013 0.000 0.314 273 V C -0.688 175.494 176.094 0.147 0.000 1.099 273 V CA -0.918 61.433 62.300 0.086 0.000 0.989 273 V CB 2.446 34.309 31.823 0.067 0.000 1.040 273 V HN 0.384 nan 8.190 nan 0.000 0.434 274 D N 2.780 123.263 120.400 0.137 0.000 2.283 274 D HA 0.536 5.183 4.640 0.013 0.000 0.248 274 D C -0.712 175.735 176.300 0.245 0.000 1.072 274 D CA 0.368 54.459 54.000 0.152 0.000 0.929 274 D CB 1.673 42.507 40.800 0.056 0.000 1.182 274 D HN 0.399 nan 8.370 nan 0.000 0.433 275 F N -1.204 118.758 119.950 0.020 0.000 2.662 275 F HA 0.563 5.098 4.527 0.013 0.000 0.312 275 F C -1.501 174.300 175.800 0.002 0.000 1.113 275 F CA -1.229 56.785 58.000 0.024 0.000 0.951 275 F CB 0.751 39.781 39.000 0.051 0.000 1.344 275 F HN 0.110 nan 8.300 nan 0.000 0.462 276 I N 1.978 122.491 120.570 -0.096 0.000 2.315 276 I HA 0.283 4.461 4.170 0.013 0.000 0.291 276 I C -0.559 175.445 176.117 -0.189 0.000 1.006 276 I CA -0.352 60.827 61.300 -0.201 0.000 1.265 276 I CB 1.514 39.468 38.000 -0.077 0.000 1.387 276 I HN 0.710 nan 8.210 nan 0.000 0.475 277 E N 8.685 128.680 120.200 -0.342 0.000 2.109 277 E HA 0.386 4.744 4.350 0.013 0.000 0.278 277 E C -2.341 174.064 176.600 -0.325 0.000 0.954 277 E CA -1.927 54.298 56.400 -0.291 0.000 0.779 277 E CB 1.103 30.686 29.700 -0.196 0.000 1.093 277 E HN 0.273 nan 8.360 nan 0.000 0.401 278 P HA -0.003 nan 4.420 nan 0.000 0.267 278 P C -0.912 176.316 177.300 -0.119 0.000 1.200 278 P CA -0.096 62.835 63.100 -0.281 0.000 0.772 278 P CB 0.515 32.030 31.700 -0.308 0.000 0.855 279 D N 0.960 121.336 120.400 -0.040 0.000 2.506 279 D HA 0.056 4.704 4.640 0.013 0.000 0.272 279 D C 0.743 177.121 176.300 0.131 0.000 1.214 279 D CA -0.495 53.535 54.000 0.051 0.000 1.067 279 D CB -0.132 40.687 40.800 0.032 0.000 1.117 279 D HN 0.209 nan 8.370 nan 0.000 0.578 280 F N -0.151 119.812 119.950 0.022 0.000 2.186 280 F HA -0.046 4.489 4.527 0.013 0.000 0.299 280 F C 2.107 177.921 175.800 0.022 0.000 1.090 280 F CA 1.733 59.754 58.000 0.036 0.000 1.307 280 F CB -0.230 38.790 39.000 0.032 0.000 1.019 280 F HN 0.574 nan 8.300 nan 0.000 0.489 281 E N -0.277 119.797 120.200 -0.210 0.000 2.110 281 E HA -0.262 4.096 4.350 0.013 0.000 0.193 281 E C 2.108 178.584 176.600 -0.206 0.000 0.988 281 E CA 1.461 57.692 56.400 -0.283 0.000 0.804 281 E CB -0.113 29.509 29.700 -0.129 0.000 0.745 281 E HN 0.605 nan 8.360 nan 0.000 0.458 282 Q N 0.113 119.842 119.800 -0.117 0.000 2.079 282 Q HA -0.104 4.244 4.340 0.013 0.000 0.200 282 Q C 2.438 178.392 176.000 -0.077 0.000 0.974 282 Q CA 1.202 56.953 55.803 -0.086 0.000 0.840 282 Q CB -0.017 28.681 28.738 -0.066 0.000 0.898 282 Q HN 0.342 nan 8.270 nan 0.000 0.430 283 L N 0.107 121.304 121.223 -0.045 0.000 2.083 283 L HA -0.189 4.159 4.340 0.013 0.000 0.209 283 L C 2.361 179.197 176.870 -0.058 0.000 1.083 283 L CA 1.186 56.033 54.840 0.012 0.000 0.752 283 L CB -0.758 41.393 42.059 0.153 0.000 0.899 283 L HN 0.285 nan 8.230 nan 0.000 0.433 284 T N 0.255 114.676 114.554 -0.222 0.000 2.684 284 T HA -0.171 4.186 4.350 0.013 0.000 0.267 284 T C 1.924 176.537 174.700 -0.146 0.000 1.036 284 T CA 1.390 63.339 62.100 -0.252 0.000 1.148 284 T CB -0.196 68.373 68.868 -0.499 0.000 0.863 284 T HN 0.204 nan 8.240 nan 0.000 0.436 285 I N 1.126 121.614 120.570 -0.138 0.000 2.315 285 I HA -0.157 4.021 4.170 0.013 0.000 0.248 285 I C 2.847 178.927 176.117 -0.062 0.000 1.117 285 I CA 0.878 62.123 61.300 -0.091 0.000 1.404 285 I CB -0.400 37.549 38.000 -0.084 0.000 1.071 285 I HN 0.198 nan 8.210 nan 0.000 0.419 286 A N 0.249 123.039 122.820 -0.050 0.000 1.908 286 A HA -0.221 4.107 4.320 0.013 0.000 0.218 286 A C 2.366 179.929 177.584 -0.035 0.000 1.181 286 A CA 2.465 54.483 52.037 -0.031 0.000 0.627 286 A CB -1.069 17.924 19.000 -0.012 0.000 0.818 286 A HN 0.364 nan 8.150 nan 0.000 0.445 287 T N -0.451 114.084 114.554 -0.031 0.000 2.746 287 T HA -0.117 4.241 4.350 0.013 0.000 0.267 287 T C 1.841 176.514 174.700 -0.045 0.000 1.039 287 T CA 1.660 63.742 62.100 -0.030 0.000 1.142 287 T CB -0.357 68.503 68.868 -0.013 0.000 0.866 287 T HN 0.161 nan 8.240 nan 0.000 0.444 288 V N 1.892 121.776 119.914 -0.050 0.000 2.548 288 V HA -0.101 4.026 4.120 0.013 0.000 0.249 288 V C 2.352 178.415 176.094 -0.051 0.000 1.055 288 V CA 1.461 63.732 62.300 -0.049 0.000 1.065 288 V CB -0.680 31.113 31.823 -0.050 0.000 0.681 288 V HN 0.451 nan 8.190 nan 0.000 0.462 289 N N 0.189 118.858 118.700 -0.050 0.000 2.223 289 N HA -0.169 4.578 4.740 0.013 0.000 0.185 289 N C 1.822 177.290 175.510 -0.070 0.000 1.016 289 N CA 1.016 54.038 53.050 -0.047 0.000 0.863 289 N CB -0.034 38.432 38.487 -0.036 0.000 0.983 289 N HN 0.377 nan 8.380 nan 0.000 0.429 290 E N 0.491 120.634 120.200 -0.095 0.000 2.118 290 E HA -0.171 4.187 4.350 0.013 0.000 0.195 290 E C 1.961 178.472 176.600 -0.148 0.000 0.992 290 E CA 0.840 57.142 56.400 -0.163 0.000 0.804 290 E CB -0.154 29.453 29.700 -0.156 0.000 0.741 290 E HN 0.490 nan 8.360 nan 0.000 0.458 291 R N 0.424 120.868 120.500 -0.093 0.000 2.081 291 R HA -0.094 4.253 4.340 0.013 0.000 0.235 291 R C 2.479 178.743 176.300 -0.060 0.000 1.131 291 R CA 1.282 57.339 56.100 -0.073 0.000 0.960 291 R CB -0.252 30.018 30.300 -0.049 0.000 0.856 291 R HN 0.055 nan 8.270 nan 0.000 0.436 292 R N 0.624 121.095 120.500 -0.048 0.000 2.091 292 R HA -0.102 4.246 4.340 0.013 0.000 0.238 292 R C 2.331 178.621 176.300 -0.017 0.000 1.136 292 R CA 1.249 57.332 56.100 -0.028 0.000 0.959 292 R CB -0.514 29.773 30.300 -0.022 0.000 0.856 292 R HN 0.169 nan 8.270 nan 0.000 0.437 293 L N 0.473 121.680 121.223 -0.027 0.000 2.017 293 L HA -0.197 4.151 4.340 0.013 0.000 0.208 293 L C 3.001 179.902 176.870 0.051 0.000 1.073 293 L CA 1.980 56.840 54.840 0.034 0.000 0.745 293 L CB -0.726 41.335 42.059 0.004 0.000 0.894 293 L HN 0.303 nan 8.230 nan 0.000 0.432 294 K N 0.242 120.601 120.400 -0.067 0.000 2.147 294 K HA -0.074 4.253 4.320 0.013 0.000 0.205 294 K C 2.147 178.746 176.600 -0.002 0.000 1.049 294 K CA 1.556 57.814 56.287 -0.049 0.000 0.936 294 K CB -1.208 31.226 32.500 -0.110 0.000 0.722 294 K HN 0.466 nan 8.250 nan 0.000 0.446 295 A N 1.962 124.778 122.820 -0.007 0.000 1.854 295 A HA -0.130 4.198 4.320 0.013 0.000 0.214 295 A C 2.152 179.742 177.584 0.010 0.000 1.192 295 A CA 1.755 53.793 52.037 0.001 0.000 0.611 295 A CB -0.301 18.696 19.000 -0.005 0.000 0.832 295 A HN 0.790 nan 8.150 nan 0.000 0.442 296 E N -0.391 119.819 120.200 0.016 0.000 2.511 296 E HA -0.030 4.327 4.350 0.013 0.000 0.196 296 E C 1.478 178.085 176.600 0.012 0.000 1.066 296 E CA 0.573 56.982 56.400 0.015 0.000 0.871 296 E CB -0.348 29.360 29.700 0.015 0.000 0.863 296 E HN 0.465 nan 8.360 nan 0.000 0.520 297 I N 1.948 122.525 120.570 0.012 0.000 2.454 297 I HA -0.215 3.963 4.170 0.013 0.000 0.254 297 I C 1.674 177.780 176.117 -0.019 0.000 1.156 297 I CA 1.356 62.632 61.300 -0.040 0.000 1.433 297 I CB 0.038 37.955 38.000 -0.138 0.000 1.082 297 I HN 0.067 nan 8.210 nan 0.000 0.432 298 E N -0.059 120.147 120.200 0.009 0.000 2.418 298 E HA -0.042 4.316 4.350 0.013 0.000 0.197 298 E C 0.439 177.053 176.600 0.023 0.000 1.026 298 E CA 0.267 56.684 56.400 0.028 0.000 0.862 298 E CB -0.068 29.652 29.700 0.033 0.000 0.799 298 E HN 0.423 nan 8.360 nan 0.000 0.518 299 N N 1.125 119.833 118.700 0.014 0.000 2.735 299 N HA 0.134 4.881 4.740 0.013 0.000 0.312 299 N C -1.023 174.492 175.510 0.008 0.000 1.843 299 N CA -0.026 53.033 53.050 0.014 0.000 0.945 299 N CB 0.529 39.023 38.487 0.012 0.000 1.299 299 N HN -0.099 nan 8.380 nan 0.000 0.489 300 R N 0.300 120.805 120.500 0.009 0.000 2.575 300 R HA 0.334 4.681 4.340 0.013 0.000 0.293 300 R C -0.510 175.801 176.300 0.018 0.000 0.983 300 R CA -0.482 55.620 56.100 0.003 0.000 0.887 300 R CB 1.522 31.811 30.300 -0.019 0.000 1.184 300 R HN 0.023 nan 8.270 nan 0.000 0.445 301 T N 5.408 119.977 114.554 0.026 0.000 2.817 301 T HA 0.166 4.524 4.350 0.013 0.000 0.295 301 T C -2.114 172.612 174.700 0.042 0.000 0.958 301 T CA -0.760 61.362 62.100 0.036 0.000 1.157 301 T CB 0.460 69.354 68.868 0.044 0.000 0.898 301 T HN 0.181 nan 8.240 nan 0.000 0.536 302 P HA 0.134 nan 4.420 nan 0.000 0.267 302 P C -0.103 177.222 177.300 0.041 0.000 1.200 302 P CA -0.168 62.946 63.100 0.024 0.000 0.772 302 P CB 0.575 32.282 31.700 0.011 0.000 0.855 303 E N 1.818 122.037 120.200 0.032 0.000 2.183 303 E HA 0.346 4.704 4.350 0.013 0.000 0.271 303 E C -0.251 176.368 176.600 0.033 0.000 0.919 303 E CA -0.811 55.638 56.400 0.082 0.000 0.781 303 E CB 1.231 31.036 29.700 0.175 0.000 1.140 303 E HN 0.357 nan 8.360 nan 0.000 0.402 304 M N 1.695 121.334 119.600 0.065 0.000 2.233 304 M HA 0.451 4.938 4.480 0.013 0.000 0.350 304 M C -0.070 176.274 176.300 0.073 0.000 1.176 304 M CA 0.051 55.377 55.300 0.044 0.000 1.150 304 M CB 1.032 33.662 32.600 0.050 0.000 1.530 304 M HN 0.716 nan 8.290 nan 0.000 0.459 305 A N 0.000 122.845 122.820 0.042 0.000 2.254 305 A HA 0.000 4.328 4.320 0.013 0.000 0.244 305 A CA 0.000 52.089 52.037 0.086 0.000 0.836 305 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 305 A HN 0.000 nan 8.150 nan 0.000 0.486