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 2b2f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSDGNVAWIL ASTALVMLMV PGVGFFYAGM VRRKNAVNMI ALSFISLIIT DATA SEQUENCE VLLWIFYGYS VSFGNDISGI IGGLNYALLS GVKGEDLLFM MYQMMFAAVT DATA SEQUENCE IAILTSAIAE RAKVSSFILL SALWLTFVYA PFAHWLWGGG WLAKLGALDF DATA SEQUENCE AGGMVVHISS GFAALAVAMT IGKRAGFEEY SIEPHSIPLT LIGAALLWFG DATA SEQUENCE WFGFNGGSAL AANDVAINAV VVTNTSAAVA GFVWMVIGWI KGKPGSLGIV DATA SEQUENCE SGAIAGLAAI TPAAGFVDVK GAIVIGLVAG IVCYLAMDFR IKKKIDESLD DATA SEQUENCE AWAIHGIGGL WGSVAVGILA NPEVNGYAGL LFGNPQLLVS QLIAVASTTA DATA SEQUENCE YAFLVTLILA KAVDAAVGLR VSSQEEYVGL DLSQHEEVAY T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 S N 2.118 117.818 115.700 0.000 0.000 3.600 2 S HA -0.094 4.353 4.470 -0.038 0.000 0.695 2 S C 0.145 174.751 174.600 0.011 0.000 0.535 2 S CA 0.536 58.739 58.200 0.006 0.000 1.453 2 S CB -0.378 62.827 63.200 0.007 0.000 0.928 2 S HN 0.523 nan 8.310 nan 0.000 1.029 3 D N 3.819 124.226 120.400 0.011 0.000 2.149 3 D HA -0.033 4.585 4.640 -0.038 0.000 0.198 3 D C 2.134 178.452 176.300 0.030 0.000 0.990 3 D CA 1.734 55.743 54.000 0.016 0.000 0.839 3 D CB -0.885 39.923 40.800 0.014 0.000 0.948 3 D HN 0.780 nan 8.370 nan 0.000 0.460 4 G N 1.008 109.826 108.800 0.031 0.000 2.421 4 G HA2 -0.282 3.656 3.960 -0.038 0.000 0.216 4 G HA3 -0.282 3.656 3.960 -0.038 0.000 0.216 4 G C 1.666 176.615 174.900 0.082 0.000 1.171 4 G CA 0.570 45.698 45.100 0.046 0.000 0.775 4 G HN 0.175 nan 8.290 nan 0.000 0.543 5 N N 0.330 119.069 118.700 0.065 0.000 2.142 5 N HA -0.081 4.636 4.740 -0.038 0.000 0.186 5 N C 2.342 177.891 175.510 0.066 0.000 1.023 5 N CA 1.033 54.135 53.050 0.087 0.000 0.852 5 N CB -0.551 37.962 38.487 0.045 0.000 0.998 5 N HN 0.192 nan 8.380 nan 0.000 0.424 6 V N 1.647 121.578 119.914 0.028 0.000 2.343 6 V HA -0.193 3.904 4.120 -0.038 0.000 0.247 6 V C 2.423 178.523 176.094 0.009 0.000 1.051 6 V CA 1.732 64.030 62.300 -0.004 0.000 1.036 6 V CB -1.009 30.810 31.823 -0.006 0.000 0.654 6 V HN 0.282 nan 8.190 nan 0.000 0.451 7 A N -0.396 122.457 122.820 0.055 0.000 1.865 7 A HA -0.307 3.990 4.320 -0.038 0.000 0.217 7 A C 2.195 179.863 177.584 0.141 0.000 1.191 7 A CA 2.156 54.243 52.037 0.083 0.000 0.623 7 A CB -1.002 18.057 19.000 0.100 0.000 0.826 7 A HN 0.781 nan 8.150 nan 0.000 0.444 8 W N 0.371 121.643 121.300 -0.046 0.000 2.358 8 W HA -0.182 4.450 4.660 -0.047 0.000 0.303 8 W C 1.463 177.921 176.519 -0.100 0.000 1.208 8 W CA 1.370 58.684 57.345 -0.053 0.000 1.274 8 W CB -0.038 29.396 29.460 -0.044 0.000 1.138 8 W HN 0.274 nan 8.180 nan 0.000 0.515 9 I N 0.848 121.237 120.570 -0.301 0.000 2.439 9 I HA -0.231 3.916 4.170 -0.038 0.000 0.251 9 I C 2.442 178.319 176.117 -0.400 0.000 1.139 9 I CA 1.024 61.991 61.300 -0.555 0.000 1.438 9 I CB -1.517 36.217 38.000 -0.443 0.000 1.085 9 I HN 0.087 nan 8.210 nan 0.000 0.427 10 L N 0.786 121.882 121.223 -0.213 0.000 2.017 10 L HA -0.195 4.122 4.340 -0.038 0.000 0.208 10 L C 2.824 179.602 176.870 -0.153 0.000 1.073 10 L CA 1.553 56.312 54.840 -0.135 0.000 0.745 10 L CB -0.612 41.410 42.059 -0.062 0.000 0.894 10 L HN 0.189 nan 8.230 nan 0.000 0.432 11 A N -0.750 121.974 122.820 -0.160 0.000 1.883 11 A HA -0.219 4.079 4.320 -0.038 0.000 0.217 11 A C 2.468 179.865 177.584 -0.311 0.000 1.186 11 A CA 2.194 54.139 52.037 -0.153 0.000 0.624 11 A CB -0.741 18.249 19.000 -0.017 0.000 0.822 11 A HN 0.395 nan 8.150 nan 0.000 0.444 12 S N -0.468 114.861 115.700 -0.619 0.000 2.400 12 S HA -0.135 4.313 4.470 -0.038 0.000 0.232 12 S C 1.999 176.493 174.600 -0.177 0.000 1.025 12 S CA 1.761 59.614 58.200 -0.578 0.000 0.993 12 S CB -0.536 62.120 63.200 -0.906 0.000 0.808 12 S HN 0.718 nan 8.310 nan 0.000 0.478 13 T N 2.227 116.707 114.554 -0.124 0.000 2.746 13 T HA -0.021 4.306 4.350 -0.038 0.000 0.267 13 T C 2.163 176.834 174.700 -0.049 0.000 1.039 13 T CA 1.178 63.298 62.100 0.033 0.000 1.142 13 T CB -0.462 68.410 68.868 0.007 0.000 0.866 13 T HN 0.472 nan 8.240 nan 0.000 0.444 14 A N 1.315 124.090 122.820 -0.076 0.000 1.902 14 A HA 0.005 4.303 4.320 -0.038 0.000 0.217 14 A C 2.304 179.846 177.584 -0.070 0.000 1.181 14 A CA 1.196 53.200 52.037 -0.055 0.000 0.623 14 A CB -0.879 18.102 19.000 -0.031 0.000 0.818 14 A HN 0.469 nan 8.150 nan 0.000 0.443 15 L N -0.473 120.679 121.223 -0.118 0.000 2.042 15 L HA -0.177 4.140 4.340 -0.038 0.000 0.210 15 L C 2.484 179.265 176.870 -0.148 0.000 1.076 15 L CA 1.224 55.961 54.840 -0.171 0.000 0.749 15 L CB -0.549 41.358 42.059 -0.253 0.000 0.893 15 L HN 0.263 nan 8.230 nan 0.000 0.432 16 V N -0.563 119.265 119.914 -0.142 0.000 2.548 16 V HA -0.276 3.822 4.120 -0.038 0.000 0.249 16 V C 2.389 178.356 176.094 -0.212 0.000 1.055 16 V CA 1.374 63.551 62.300 -0.206 0.000 1.065 16 V CB -0.446 31.201 31.823 -0.293 0.000 0.681 16 V HN 0.479 nan 8.190 nan 0.000 0.462 17 M N 0.175 119.680 119.600 -0.159 0.000 2.117 17 M HA -0.160 4.297 4.480 -0.038 0.000 0.262 17 M C 2.135 178.345 176.300 -0.150 0.000 1.065 17 M CA 2.109 57.317 55.300 -0.153 0.000 1.114 17 M CB -0.684 31.855 32.600 -0.102 0.000 1.361 17 M HN 0.398 nan 8.290 nan 0.000 0.408 18 L N 1.100 122.265 121.223 -0.096 0.000 2.191 18 L HA -0.136 4.181 4.340 -0.038 0.000 0.212 18 L C 2.200 179.009 176.870 -0.103 0.000 1.103 18 L CA 1.626 56.437 54.840 -0.049 0.000 0.769 18 L CB -0.570 41.527 42.059 0.063 0.000 0.908 18 L HN 0.346 nan 8.230 nan 0.000 0.438 19 M N -2.190 117.313 119.600 -0.162 0.000 2.279 19 M HA -0.174 4.283 4.480 -0.038 0.000 0.264 19 M C 1.959 178.079 176.300 -0.300 0.000 1.062 19 M CA 1.095 56.259 55.300 -0.227 0.000 1.099 19 M CB -0.317 32.078 32.600 -0.341 0.000 1.394 19 M HN 0.156 nan 8.290 nan 0.000 0.426 20 V N 1.161 120.884 119.914 -0.319 0.000 2.237 20 V HA -0.169 3.929 4.120 -0.038 0.000 0.245 20 V C -0.496 175.303 176.094 -0.491 0.000 1.046 20 V CA 1.989 64.065 62.300 -0.373 0.000 1.007 20 V CB -2.214 29.401 31.823 -0.346 0.000 0.638 20 V HN 0.306 nan 8.190 nan 0.000 0.445 21 P HA -0.077 nan 4.420 nan 0.000 0.221 21 P C 1.753 178.519 177.300 -0.889 0.000 1.150 21 P CA 1.819 64.347 63.100 -0.954 0.000 0.800 21 P CB -0.247 30.841 31.700 -1.019 0.000 0.787 22 G N 0.711 109.264 108.800 -0.412 0.000 2.440 22 G HA2 -0.229 3.709 3.960 -0.038 0.000 0.218 22 G HA3 -0.229 3.709 3.960 -0.038 0.000 0.218 22 G C 1.707 176.491 174.900 -0.192 0.000 1.154 22 G CA 0.684 45.704 45.100 -0.134 0.000 0.767 22 G HN 0.177 nan 8.290 nan 0.000 0.552 23 V N 1.451 121.164 119.914 -0.335 0.000 2.358 23 V HA -0.053 4.044 4.120 -0.038 0.000 0.246 23 V C 3.138 179.005 176.094 -0.378 0.000 1.047 23 V CA 1.940 63.993 62.300 -0.411 0.000 1.035 23 V CB -0.941 30.593 31.823 -0.481 0.000 0.658 23 V HN 0.445 nan 8.190 nan 0.000 0.452 24 G N -0.498 108.058 108.800 -0.408 0.000 2.446 24 G HA2 -0.257 3.680 3.960 -0.038 0.000 0.217 24 G HA3 -0.257 3.680 3.960 -0.038 0.000 0.217 24 G C 1.539 176.368 174.900 -0.118 0.000 1.168 24 G CA 1.025 45.943 45.100 -0.304 0.000 0.771 24 G HN 0.511 nan 8.290 nan 0.000 0.551 25 F N -0.567 119.414 119.950 0.052 0.000 2.146 25 F HA 0.067 4.555 4.527 -0.064 0.000 0.298 25 F C 2.325 178.198 175.800 0.121 0.000 1.096 25 F CA 0.540 58.599 58.000 0.097 0.000 1.275 25 F CB -0.371 38.684 39.000 0.092 0.000 1.008 25 F HN 0.113 nan 8.300 nan 0.000 0.480 26 F N 0.486 120.503 119.950 0.113 0.000 2.065 26 F HA -0.307 4.196 4.527 -0.041 0.000 0.298 26 F C 2.209 178.102 175.800 0.155 0.000 1.112 26 F CA 1.573 59.609 58.000 0.061 0.000 1.212 26 F CB -0.817 38.122 39.000 -0.102 0.000 0.975 26 F HN -0.098 nan 8.300 nan 0.000 0.476 27 Y N 0.199 120.544 120.300 0.076 0.000 2.220 27 Y HA 0.031 4.564 4.550 -0.028 0.000 0.291 27 Y C 2.651 178.547 175.900 -0.007 0.000 1.129 27 Y CA 0.517 58.600 58.100 -0.029 0.000 1.161 27 Y CB -1.702 36.775 38.460 0.028 0.000 0.997 27 Y HN 0.143 nan 8.280 nan 0.000 0.522 28 A N 0.296 123.261 122.820 0.242 0.000 1.917 28 A HA -0.189 4.108 4.320 -0.038 0.000 0.219 28 A C 2.643 180.404 177.584 0.296 0.000 1.182 28 A CA 2.008 54.195 52.037 0.249 0.000 0.633 28 A CB -1.469 17.705 19.000 0.291 0.000 0.819 28 A HN 0.467 nan 8.150 nan 0.000 0.448 29 G N -1.112 107.782 108.800 0.156 0.000 2.448 29 G HA2 -0.133 3.804 3.960 -0.038 0.000 0.219 29 G HA3 -0.133 3.804 3.960 -0.038 0.000 0.219 29 G C 1.468 176.352 174.900 -0.028 0.000 1.127 29 G CA 1.020 46.102 45.100 -0.030 0.000 0.766 29 G HN 0.521 nan 8.290 nan 0.000 0.552 30 M N 0.529 120.133 119.600 0.007 0.000 2.556 30 M HA 0.177 4.634 4.480 -0.038 0.000 0.245 30 M C 0.942 177.275 176.300 0.055 0.000 1.128 30 M CA -0.006 55.288 55.300 -0.009 0.000 1.069 30 M CB 0.393 32.948 32.600 -0.075 0.000 1.469 30 M HN 0.144 nan 8.290 nan 0.000 0.494 31 V N -1.754 118.239 119.914 0.132 0.000 3.302 31 V HA 0.488 4.585 4.120 -0.038 0.000 0.316 31 V C 0.226 176.420 176.094 0.166 0.000 1.111 31 V CA -1.288 61.073 62.300 0.102 0.000 1.029 31 V CB 0.986 32.840 31.823 0.052 0.000 1.170 31 V HN 0.159 nan 8.190 nan 0.000 0.452 32 R N -0.016 120.523 120.500 0.065 0.000 2.641 32 R HA 0.297 4.614 4.340 -0.038 0.000 0.269 32 R C 1.673 177.907 176.300 -0.110 0.000 1.074 32 R CA 0.091 56.214 56.100 0.037 0.000 1.133 32 R CB 0.299 30.606 30.300 0.012 0.000 1.029 32 R HN 0.809 nan 8.270 nan 0.000 0.488 33 R N 2.314 122.735 120.500 -0.132 0.000 2.133 33 R HA -0.230 4.088 4.340 -0.038 0.000 0.247 33 R C 1.421 177.621 176.300 -0.167 0.000 1.151 33 R CA 2.317 58.260 56.100 -0.262 0.000 0.971 33 R CB -0.059 30.239 30.300 -0.004 0.000 0.866 33 R HN 0.578 nan 8.270 nan 0.000 0.447 34 K N -0.991 119.352 120.400 -0.095 0.000 2.515 34 K HA -0.044 4.253 4.320 -0.038 0.000 0.196 34 K C 0.400 176.957 176.600 -0.072 0.000 1.038 34 K CA 1.262 57.502 56.287 -0.077 0.000 0.967 34 K CB 0.157 32.611 32.500 -0.078 0.000 0.780 34 K HN 0.193 nan 8.250 nan 0.000 0.483 35 N N 0.022 118.670 118.700 -0.088 0.000 2.160 35 N HA 0.154 4.872 4.740 -0.038 0.000 0.226 35 N C 0.878 176.348 175.510 -0.066 0.000 1.256 35 N CA 0.422 53.440 53.050 -0.054 0.000 0.890 35 N CB 1.136 39.604 38.487 -0.033 0.000 1.116 35 N HN 0.246 nan 8.380 nan 0.000 0.517 36 A N 0.771 123.505 122.820 -0.145 0.000 1.865 36 A HA -0.096 4.201 4.320 -0.038 0.000 0.217 36 A C 2.225 179.776 177.584 -0.056 0.000 1.191 36 A CA 1.494 53.467 52.037 -0.107 0.000 0.623 36 A CB -0.706 18.145 19.000 -0.249 0.000 0.826 36 A HN 0.039 nan 8.150 nan 0.000 0.444 37 V N 0.904 120.742 119.914 -0.126 0.000 2.287 37 V HA -0.306 3.792 4.120 -0.038 0.000 0.248 37 V C 2.468 178.447 176.094 -0.191 0.000 1.053 37 V CA 2.477 64.679 62.300 -0.163 0.000 1.027 37 V CB -1.218 30.471 31.823 -0.222 0.000 0.646 37 V HN 0.795 nan 8.190 nan 0.000 0.447 38 N N -0.187 118.444 118.700 -0.115 0.000 2.061 38 N HA -0.252 4.465 4.740 -0.038 0.000 0.193 38 N C 1.708 177.208 175.510 -0.016 0.000 1.030 38 N CA 2.111 55.163 53.050 0.004 0.000 0.856 38 N CB -0.300 38.271 38.487 0.140 0.000 1.023 38 N HN 0.298 nan 8.380 nan 0.000 0.424 39 M N 0.094 119.689 119.600 -0.008 0.000 2.108 39 M HA 0.006 4.464 4.480 -0.038 0.000 0.261 39 M C 1.654 177.962 176.300 0.014 0.000 1.066 39 M CA 1.367 56.673 55.300 0.009 0.000 1.107 39 M CB -0.309 32.328 32.600 0.062 0.000 1.356 39 M HN 0.318 nan 8.290 nan 0.000 0.406 40 I N -1.065 119.524 120.570 0.032 0.000 2.233 40 I HA -0.194 3.953 4.170 -0.038 0.000 0.243 40 I C 2.355 178.525 176.117 0.088 0.000 1.093 40 I CA 0.954 62.283 61.300 0.048 0.000 1.380 40 I CB -0.869 37.233 38.000 0.169 0.000 1.067 40 I HN 0.288 nan 8.210 nan 0.000 0.413 41 A N 1.333 124.169 122.820 0.026 0.000 1.948 41 A HA -0.209 4.088 4.320 -0.038 0.000 0.220 41 A C 2.330 179.964 177.584 0.084 0.000 1.177 41 A CA 1.606 53.660 52.037 0.028 0.000 0.636 41 A CB -0.990 17.868 19.000 -0.236 0.000 0.815 41 A HN 0.406 nan 8.150 nan 0.000 0.449 42 L N 0.307 121.525 121.223 -0.008 0.000 2.079 42 L HA -0.222 4.095 4.340 -0.038 0.000 0.210 42 L C 3.062 179.907 176.870 -0.042 0.000 1.081 42 L CA 1.697 56.475 54.840 -0.103 0.000 0.752 42 L CB -0.511 41.346 42.059 -0.336 0.000 0.896 42 L HN 0.673 nan 8.230 nan 0.000 0.433 43 S N -0.568 115.087 115.700 -0.075 0.000 2.387 43 S HA -0.141 4.307 4.470 -0.038 0.000 0.226 43 S C 1.884 176.383 174.600 -0.168 0.000 1.026 43 S CA 0.758 58.858 58.200 -0.168 0.000 0.972 43 S CB -0.767 62.230 63.200 -0.340 0.000 0.814 43 S HN 0.279 nan 8.310 nan 0.000 0.477 44 F N 1.753 121.650 119.950 -0.087 0.000 2.186 44 F HA 0.170 4.673 4.527 -0.041 0.000 0.299 44 F C 2.245 178.042 175.800 -0.005 0.000 1.090 44 F CA 0.997 58.963 58.000 -0.057 0.000 1.307 44 F CB -0.374 38.595 39.000 -0.051 0.000 1.019 44 F HN 0.168 nan 8.300 nan 0.000 0.489 45 I N -1.048 119.654 120.570 0.220 0.000 2.226 45 I HA -0.302 3.845 4.170 -0.038 0.000 0.245 45 I C 2.398 178.619 176.117 0.172 0.000 1.100 45 I CA 1.144 62.564 61.300 0.201 0.000 1.374 45 I CB -0.606 37.550 38.000 0.260 0.000 1.057 45 I HN 0.006 nan 8.210 nan 0.000 0.413 46 S N 0.885 116.698 115.700 0.189 0.000 2.370 46 S HA -0.207 4.241 4.470 -0.038 0.000 0.226 46 S C 1.910 176.512 174.600 0.003 0.000 1.033 46 S CA 1.485 59.760 58.200 0.126 0.000 1.011 46 S CB -0.438 62.828 63.200 0.110 0.000 0.852 46 S HN 0.315 nan 8.310 nan 0.000 0.457 47 L N 1.889 123.093 121.223 -0.032 0.000 2.017 47 L HA 0.003 4.320 4.340 -0.038 0.000 0.208 47 L C 1.937 178.796 176.870 -0.018 0.000 1.073 47 L CA 1.583 56.382 54.840 -0.069 0.000 0.745 47 L CB -0.667 41.332 42.059 -0.100 0.000 0.894 47 L HN 0.290 nan 8.230 nan 0.000 0.432 48 I N -0.713 119.879 120.570 0.037 0.000 2.127 48 I HA -0.323 3.825 4.170 -0.038 0.000 0.241 48 I C 2.338 178.475 176.117 0.034 0.000 1.075 48 I CA 1.128 62.456 61.300 0.047 0.000 1.334 48 I CB -0.436 37.609 38.000 0.075 0.000 1.040 48 I HN 0.241 nan 8.210 nan 0.000 0.405 49 I N 0.570 121.160 120.570 0.034 0.000 2.226 49 I HA -0.235 3.912 4.170 -0.038 0.000 0.245 49 I C 2.635 178.759 176.117 0.012 0.000 1.100 49 I CA 1.771 63.084 61.300 0.022 0.000 1.374 49 I CB -1.785 36.213 38.000 -0.004 0.000 1.057 49 I HN 0.261 nan 8.210 nan 0.000 0.413 50 T N 1.218 115.761 114.554 -0.019 0.000 2.708 50 T HA -0.104 4.224 4.350 -0.038 0.000 0.266 50 T C 2.236 176.944 174.700 0.015 0.000 1.037 50 T CA 1.265 63.342 62.100 -0.039 0.000 1.146 50 T CB -0.405 68.381 68.868 -0.137 0.000 0.865 50 T HN 0.105 nan 8.240 nan 0.000 0.435 51 V N 1.687 121.601 119.914 0.000 0.000 2.287 51 V HA -0.170 3.928 4.120 -0.038 0.000 0.248 51 V C 2.496 178.654 176.094 0.107 0.000 1.053 51 V CA 1.615 63.941 62.300 0.042 0.000 1.027 51 V CB -0.761 31.071 31.823 0.016 0.000 0.646 51 V HN 0.441 nan 8.190 nan 0.000 0.447 52 L N -0.858 120.413 121.223 0.079 0.000 1.994 52 L HA -0.180 4.138 4.340 -0.038 0.000 0.208 52 L C 2.443 179.393 176.870 0.134 0.000 1.071 52 L CA 1.591 56.485 54.840 0.091 0.000 0.745 52 L CB -0.647 41.450 42.059 0.064 0.000 0.892 52 L HN 0.280 nan 8.230 nan 0.000 0.431 53 L N -1.445 119.836 121.223 0.097 0.000 2.083 53 L HA -0.257 4.061 4.340 -0.038 0.000 0.209 53 L C 2.531 179.324 176.870 -0.128 0.000 1.083 53 L CA 1.403 56.224 54.840 -0.032 0.000 0.752 53 L CB -0.650 41.352 42.059 -0.096 0.000 0.899 53 L HN 0.513 nan 8.230 nan 0.000 0.433 54 W N 1.025 122.234 121.300 -0.152 0.000 2.335 54 W HA -0.260 4.382 4.660 -0.030 0.000 0.311 54 W C 2.385 178.911 176.519 0.013 0.000 1.213 54 W CA 1.357 58.655 57.345 -0.079 0.000 1.274 54 W CB 0.075 29.518 29.460 -0.028 0.000 1.148 54 W HN 0.063 nan 8.180 nan 0.000 0.498 55 I N 0.082 120.773 120.570 0.201 0.000 2.142 55 I HA -0.329 3.818 4.170 -0.038 0.000 0.240 55 I C 2.512 178.738 176.117 0.182 0.000 1.078 55 I CA 1.566 62.951 61.300 0.143 0.000 1.343 55 I CB -1.892 36.193 38.000 0.142 0.000 1.046 55 I HN 0.003 nan 8.210 nan 0.000 0.405 56 F N 1.013 120.967 119.950 0.006 0.000 2.065 56 F HA -0.375 4.129 4.527 -0.039 0.000 0.298 56 F C 2.259 178.148 175.800 0.148 0.000 1.112 56 F CA 2.222 60.272 58.000 0.083 0.000 1.212 56 F CB 0.076 39.159 39.000 0.138 0.000 0.975 56 F HN 0.282 nan 8.300 nan 0.000 0.476 57 Y N -3.709 116.567 120.300 -0.039 0.000 2.786 57 Y HA 0.374 4.902 4.550 -0.035 0.000 0.307 57 Y C 1.480 177.243 175.900 -0.228 0.000 0.927 57 Y CA 0.136 58.106 58.100 -0.217 0.000 1.089 57 Y CB -1.104 37.069 38.460 -0.479 0.000 1.441 57 Y HN -0.089 nan 8.280 nan 0.000 0.584 58 G N 1.457 109.794 108.800 -0.772 0.000 2.476 58 G HA2 -0.383 3.554 3.960 -0.038 0.000 0.218 58 G HA3 -0.383 3.554 3.960 -0.038 0.000 0.218 58 G C 1.385 175.773 174.900 -0.853 0.000 1.164 58 G CA 1.725 46.471 45.100 -0.590 0.000 0.768 58 G HN 0.538 nan 8.290 nan 0.000 0.560 59 Y N 1.610 121.097 120.300 -1.355 0.000 2.145 59 Y HA -0.119 4.409 4.550 -0.037 0.000 0.286 59 Y C 3.106 178.783 175.900 -0.371 0.000 1.145 59 Y CA 1.719 59.003 58.100 -1.359 0.000 1.148 59 Y CB -0.668 37.180 38.460 -1.020 0.000 0.981 59 Y HN 0.234 nan 8.280 nan 0.000 0.507 60 S N -0.888 114.637 115.700 -0.291 0.000 2.356 60 S HA -0.166 4.281 4.470 -0.038 0.000 0.223 60 S C 2.084 176.562 174.600 -0.204 0.000 1.032 60 S CA 1.538 59.663 58.200 -0.124 0.000 1.005 60 S CB -0.826 62.384 63.200 0.018 0.000 0.867 60 S HN 0.309 nan 8.310 nan 0.000 0.449 61 V N 1.307 121.095 119.914 -0.210 0.000 2.594 61 V HA -0.095 4.002 4.120 -0.038 0.000 0.253 61 V C 2.418 178.337 176.094 -0.293 0.000 1.069 61 V CA 1.982 64.152 62.300 -0.215 0.000 1.082 61 V CB -0.648 31.100 31.823 -0.126 0.000 0.680 61 V HN 0.462 nan 8.190 nan 0.000 0.469 62 S N -0.846 114.643 115.700 -0.351 0.000 2.387 62 S HA 0.120 4.568 4.470 -0.038 0.000 0.221 62 S C 1.218 175.491 174.600 -0.545 0.000 1.041 62 S CA 0.947 58.864 58.200 -0.473 0.000 0.959 62 S CB -0.116 62.775 63.200 -0.516 0.000 0.843 62 S HN 0.593 nan 8.310 nan 0.000 0.488 63 F N 1.416 121.285 119.950 -0.136 0.000 2.698 63 F HA 0.433 4.937 4.527 -0.038 0.000 0.304 63 F C 1.301 177.139 175.800 0.063 0.000 1.108 63 F CA -0.725 57.270 58.000 -0.009 0.000 1.263 63 F CB 0.040 38.979 39.000 -0.101 0.000 1.013 63 F HN 0.146 nan 8.300 nan 0.000 0.532 64 G N -0.070 108.784 108.800 0.089 0.000 2.525 64 G HA2 0.133 4.070 3.960 -0.038 0.000 0.287 64 G HA3 0.133 4.070 3.960 -0.038 0.000 0.287 64 G C -0.341 174.549 174.900 -0.017 0.000 1.350 64 G CA -0.848 44.228 45.100 -0.039 0.000 1.039 64 G HN 0.233 nan 8.290 nan 0.000 0.513 65 N N 0.351 118.968 118.700 -0.138 0.000 2.294 65 N HA 0.051 4.768 4.740 -0.038 0.000 0.263 65 N C -0.469 175.044 175.510 0.004 0.000 1.281 65 N CA 0.255 53.274 53.050 -0.051 0.000 0.846 65 N CB 0.563 38.989 38.487 -0.100 0.000 1.061 65 N HN 0.548 nan 8.380 nan 0.000 0.478 66 D N 1.913 122.379 120.400 0.110 0.000 2.382 66 D HA 0.236 4.853 4.640 -0.038 0.000 0.245 66 D C -0.687 175.652 176.300 0.065 0.000 1.120 66 D CA -0.256 53.852 54.000 0.180 0.000 0.890 66 D CB 0.559 41.522 40.800 0.272 0.000 1.201 66 D HN 0.390 nan 8.370 nan 0.000 0.433 67 I N 0.363 120.954 120.570 0.034 0.000 2.468 67 I HA 0.350 4.498 4.170 -0.038 0.000 0.284 67 I C -0.215 175.919 176.117 0.028 0.000 1.038 67 I CA -0.267 61.036 61.300 0.005 0.000 1.083 67 I CB 1.494 39.468 38.000 -0.042 0.000 1.223 67 I HN 0.445 nan 8.210 nan 0.000 0.443 68 S N 4.225 119.940 115.700 0.025 0.000 3.358 68 S HA -0.194 4.254 4.470 -0.038 0.000 0.309 68 S C 1.388 176.006 174.600 0.029 0.000 1.247 68 S CA 1.448 59.650 58.200 0.003 0.000 0.961 68 S CB -1.856 61.325 63.200 -0.032 0.000 1.074 68 S HN 2.326 nan 8.310 nan 0.000 0.625 69 G N 0.578 109.456 108.800 0.130 0.000 2.186 69 G HA2 -0.386 3.552 3.960 -0.038 0.000 0.266 69 G HA3 -0.386 3.552 3.960 -0.038 0.000 0.266 69 G C 0.567 175.673 174.900 0.343 0.000 0.982 69 G CA 0.747 45.985 45.100 0.230 0.000 0.670 69 G HN 1.272 nan 8.290 nan 0.000 0.533 70 I N -2.845 117.887 120.570 0.270 0.000 3.939 70 I HA 0.673 4.820 4.170 -0.038 0.000 0.313 70 I C 0.543 176.974 176.117 0.524 0.000 1.274 70 I CA 0.347 61.896 61.300 0.416 0.000 1.301 70 I CB -0.037 38.056 38.000 0.154 0.000 1.105 70 I HN 0.198 nan 8.210 nan 0.000 0.427 71 I N 0.276 120.886 120.570 0.067 0.000 3.066 71 I HA 0.738 4.886 4.170 -0.038 0.000 0.307 71 I C -0.312 175.267 176.117 -0.897 0.000 1.366 71 I CA -0.337 60.731 61.300 -0.387 0.000 0.972 71 I CB 2.078 39.997 38.000 -0.134 0.000 1.307 71 I HN 0.073 nan 8.210 nan 0.000 0.470 72 G N 1.487 109.772 108.800 -0.859 0.000 2.434 72 G HA2 0.615 4.552 3.960 -0.038 0.000 0.330 72 G HA3 0.615 4.552 3.960 -0.038 0.000 0.330 72 G C -0.146 174.586 174.900 -0.279 0.000 1.155 72 G CA -0.218 44.559 45.100 -0.538 0.000 0.917 72 G HN 0.927 nan 8.290 nan 0.000 0.493 73 G N -1.167 107.512 108.800 -0.201 0.000 2.516 73 G HA2 0.386 4.323 3.960 -0.038 0.000 0.276 73 G HA3 0.386 4.323 3.960 -0.038 0.000 0.276 73 G C 0.526 175.326 174.900 -0.167 0.000 1.390 73 G CA -0.743 44.257 45.100 -0.167 0.000 1.050 73 G HN 0.523 nan 8.290 nan 0.000 0.519 74 L N 1.162 122.300 121.223 -0.143 0.000 2.791 74 L HA 0.123 4.441 4.340 -0.038 0.000 0.239 74 L C 1.921 178.728 176.870 -0.106 0.000 1.203 74 L CA -0.185 54.589 54.840 -0.111 0.000 1.002 74 L CB -0.136 41.864 42.059 -0.099 0.000 1.295 74 L HN 0.614 nan 8.230 nan 0.000 0.504 75 N N 0.024 118.598 118.700 -0.210 0.000 2.443 75 N HA -0.242 4.475 4.740 -0.038 0.000 0.184 75 N C 0.976 176.375 175.510 -0.185 0.000 1.037 75 N CA 1.343 54.235 53.050 -0.262 0.000 0.896 75 N CB -0.182 38.046 38.487 -0.431 0.000 0.959 75 N HN 0.495 nan 8.380 nan 0.000 0.442 76 Y N 0.397 120.722 120.300 0.041 0.000 2.584 76 Y HA 0.455 4.983 4.550 -0.036 0.000 0.254 76 Y C 1.203 177.168 175.900 0.109 0.000 1.177 76 Y CA -0.920 57.243 58.100 0.106 0.000 1.216 76 Y CB 0.482 39.048 38.460 0.177 0.000 1.172 76 Y HN 0.049 nan 8.280 nan 0.000 0.529 77 A N 0.934 123.868 122.820 0.189 0.000 2.561 77 A HA 0.089 4.387 4.320 -0.038 0.000 0.234 77 A C 1.006 178.716 177.584 0.210 0.000 1.055 77 A CA 0.005 52.147 52.037 0.175 0.000 0.756 77 A CB 0.070 19.142 19.000 0.119 0.000 0.986 77 A HN 0.533 nan 8.150 nan 0.000 0.505 78 L N 1.281 122.649 121.223 0.242 0.000 3.976 78 L HA -0.229 4.089 4.340 -0.038 0.000 0.418 78 L C 0.960 177.916 176.870 0.143 0.000 1.177 78 L CA 1.556 56.513 54.840 0.196 0.000 0.968 78 L CB -2.155 40.009 42.059 0.176 0.000 1.933 78 L HN 1.028 nan 8.230 nan 0.000 0.976 79 L N -1.968 119.349 121.223 0.157 0.000 4.232 79 L HA -0.237 4.080 4.340 -0.038 0.000 0.415 79 L C 0.973 177.928 176.870 0.142 0.000 1.168 79 L CA 0.894 55.805 54.840 0.118 0.000 0.966 79 L CB -1.657 40.417 42.059 0.026 0.000 2.052 79 L HN 0.553 nan 8.230 nan 0.000 0.887 80 S N 0.711 116.523 115.700 0.187 0.000 2.546 80 S HA 0.379 4.826 4.470 -0.038 0.000 0.290 80 S C 1.456 176.206 174.600 0.250 0.000 1.262 80 S CA 1.031 59.334 58.200 0.172 0.000 1.083 80 S CB 0.836 64.126 63.200 0.150 0.000 0.859 80 S HN 1.054 nan 8.310 nan 0.000 0.495 81 G N 2.977 111.883 108.800 0.178 0.000 2.159 81 G HA2 -0.215 3.723 3.960 -0.038 0.000 0.256 81 G HA3 -0.215 3.723 3.960 -0.038 0.000 0.256 81 G C -0.008 174.975 174.900 0.139 0.000 0.977 81 G CA 0.125 45.347 45.100 0.204 0.000 0.652 81 G HN 1.114 nan 8.290 nan 0.000 0.531 82 V N 0.787 120.722 119.914 0.034 0.000 2.350 82 V HA 0.678 4.775 4.120 -0.038 0.000 0.276 82 V C 0.368 176.424 176.094 -0.063 0.000 1.028 82 V CA -0.116 62.118 62.300 -0.110 0.000 0.860 82 V CB 1.330 33.035 31.823 -0.197 0.000 0.990 82 V HN 0.385 nan 8.190 nan 0.000 0.453 83 K N 2.446 122.813 120.400 -0.056 0.000 2.495 83 K HA 0.757 5.054 4.320 -0.038 0.000 0.268 83 K C 0.662 177.239 176.600 -0.039 0.000 1.008 83 K CA -0.264 56.002 56.287 -0.035 0.000 0.882 83 K CB 2.244 34.739 32.500 -0.009 0.000 1.443 83 K HN 0.815 nan 8.250 nan 0.000 0.447 84 G N 1.261 110.043 108.800 -0.030 0.000 2.614 84 G HA2 -0.385 3.553 3.960 -0.038 0.000 0.303 84 G HA3 -0.385 3.553 3.960 -0.038 0.000 0.303 84 G C 0.708 175.587 174.900 -0.036 0.000 1.270 84 G CA 0.804 45.887 45.100 -0.028 0.000 0.988 84 G HN 0.780 nan 8.290 nan 0.000 0.551 85 E N 0.467 120.646 120.200 -0.035 0.000 2.209 85 E HA -0.096 4.231 4.350 -0.038 0.000 0.196 85 E C 1.948 178.530 176.600 -0.029 0.000 0.993 85 E CA 1.141 57.520 56.400 -0.036 0.000 0.819 85 E CB -0.162 29.511 29.700 -0.044 0.000 0.745 85 E HN 0.499 nan 8.360 nan 0.000 0.477 86 D N 0.604 120.976 120.400 -0.046 0.000 2.178 86 D HA -0.100 4.517 4.640 -0.038 0.000 0.202 86 D C 1.860 178.120 176.300 -0.066 0.000 0.974 86 D CA 0.584 54.559 54.000 -0.042 0.000 0.841 86 D CB -0.059 40.691 40.800 -0.083 0.000 0.953 86 D HN 0.146 nan 8.370 nan 0.000 0.478 87 L N -0.059 121.110 121.223 -0.090 0.000 2.056 87 L HA -0.140 4.177 4.340 -0.038 0.000 0.207 87 L C 2.189 179.005 176.870 -0.091 0.000 1.078 87 L CA 0.467 55.234 54.840 -0.122 0.000 0.749 87 L CB -0.179 41.829 42.059 -0.085 0.000 0.901 87 L HN 0.125 nan 8.230 nan 0.000 0.433 88 L N -0.695 120.501 121.223 -0.046 0.000 2.046 88 L HA -0.240 4.077 4.340 -0.038 0.000 0.208 88 L C 2.273 179.139 176.870 -0.006 0.000 1.077 88 L CA 1.732 56.550 54.840 -0.038 0.000 0.747 88 L CB -0.773 41.259 42.059 -0.045 0.000 0.896 88 L HN 0.135 nan 8.230 nan 0.000 0.432 89 F N -0.593 119.279 119.950 -0.130 0.000 2.134 89 F HA -0.256 4.249 4.527 -0.035 0.000 0.299 89 F C 2.483 178.230 175.800 -0.088 0.000 1.097 89 F CA 2.042 59.971 58.000 -0.119 0.000 1.264 89 F CB -0.366 38.529 39.000 -0.174 0.000 1.001 89 F HN 0.184 nan 8.300 nan 0.000 0.479 90 M N -0.005 119.492 119.600 -0.171 0.000 2.065 90 M HA -0.248 4.210 4.480 -0.038 0.000 0.259 90 M C 2.259 178.525 176.300 -0.057 0.000 1.069 90 M CA 2.098 57.205 55.300 -0.321 0.000 1.110 90 M CB -0.795 31.316 32.600 -0.815 0.000 1.328 90 M HN 0.416 nan 8.290 nan 0.000 0.405 91 M N -0.211 119.332 119.600 -0.095 0.000 2.086 91 M HA -0.219 4.239 4.480 -0.038 0.000 0.261 91 M C 1.990 178.234 176.300 -0.094 0.000 1.067 91 M CA 1.799 57.057 55.300 -0.071 0.000 1.116 91 M CB -1.226 31.342 32.600 -0.054 0.000 1.348 91 M HN 0.416 nan 8.290 nan 0.000 0.407 92 Y N 0.532 120.684 120.300 -0.246 0.000 2.145 92 Y HA -0.242 4.281 4.550 -0.045 0.000 0.286 92 Y C 2.217 177.957 175.900 -0.266 0.000 1.145 92 Y CA 1.931 59.882 58.100 -0.248 0.000 1.148 92 Y CB -0.545 37.739 38.460 -0.294 0.000 0.981 92 Y HN 0.313 nan 8.280 nan 0.000 0.507 93 Q N -0.159 119.331 119.800 -0.517 0.000 2.167 93 Q HA -0.216 4.101 4.340 -0.038 0.000 0.202 93 Q C 2.507 178.121 176.000 -0.643 0.000 0.970 93 Q CA 1.688 57.139 55.803 -0.586 0.000 0.855 93 Q CB -0.547 27.950 28.738 -0.402 0.000 0.911 93 Q HN 0.660 nan 8.270 nan 0.000 0.438 94 M N -0.416 118.711 119.600 -0.788 0.000 2.108 94 M HA -0.193 4.264 4.480 -0.038 0.000 0.261 94 M C 1.587 177.428 176.300 -0.765 0.000 1.066 94 M CA 1.355 55.849 55.300 -1.344 0.000 1.107 94 M CB 0.033 32.169 32.600 -0.773 0.000 1.356 94 M HN 0.109 nan 8.290 nan 0.000 0.406 95 M N -0.524 118.814 119.600 -0.437 0.000 2.296 95 M HA -0.117 4.341 4.480 -0.038 0.000 0.265 95 M C 1.871 177.987 176.300 -0.307 0.000 1.064 95 M CA 1.447 56.552 55.300 -0.324 0.000 1.109 95 M CB -1.421 31.029 32.600 -0.249 0.000 1.396 95 M HN 0.263 nan 8.290 nan 0.000 0.430 96 F N 0.793 120.448 119.950 -0.492 0.000 2.146 96 F HA -0.084 4.425 4.527 -0.030 0.000 0.298 96 F C 2.604 178.202 175.800 -0.337 0.000 1.096 96 F CA 1.342 59.157 58.000 -0.308 0.000 1.275 96 F CB -1.108 37.743 39.000 -0.248 0.000 1.008 96 F HN 0.166 nan 8.300 nan 0.000 0.480 97 A N -0.014 122.535 122.820 -0.452 0.000 1.877 97 A HA -0.093 4.205 4.320 -0.038 0.000 0.216 97 A C 2.449 179.715 177.584 -0.529 0.000 1.186 97 A CA 1.899 53.389 52.037 -0.911 0.000 0.620 97 A CB -1.357 17.015 19.000 -1.046 0.000 0.822 97 A HN 0.301 nan 8.150 nan 0.000 0.443 98 A N -0.589 121.985 122.820 -0.410 0.000 1.883 98 A HA -0.034 4.263 4.320 -0.038 0.000 0.217 98 A C 2.235 179.666 177.584 -0.254 0.000 1.186 98 A CA 1.892 53.757 52.037 -0.286 0.000 0.624 98 A CB -1.013 17.828 19.000 -0.266 0.000 0.822 98 A HN 0.427 nan 8.150 nan 0.000 0.444 99 V N -0.117 119.630 119.914 -0.279 0.000 2.407 99 V HA -0.234 3.864 4.120 -0.038 0.000 0.248 99 V C 2.737 178.684 176.094 -0.246 0.000 1.055 99 V CA 2.442 64.567 62.300 -0.292 0.000 1.049 99 V CB -1.310 30.300 31.823 -0.355 0.000 0.662 99 V HN 0.631 nan 8.190 nan 0.000 0.455 100 T N 0.515 114.958 114.554 -0.185 0.000 2.684 100 T HA -0.144 4.184 4.350 -0.038 0.000 0.267 100 T C 1.892 176.512 174.700 -0.134 0.000 1.036 100 T CA 1.565 63.611 62.100 -0.090 0.000 1.148 100 T CB -0.244 68.686 68.868 0.102 0.000 0.863 100 T HN 0.207 nan 8.240 nan 0.000 0.436 101 I N 1.733 122.218 120.570 -0.142 0.000 2.226 101 I HA -0.121 4.026 4.170 -0.038 0.000 0.245 101 I C 2.902 178.995 176.117 -0.041 0.000 1.100 101 I CA 1.104 62.331 61.300 -0.123 0.000 1.374 101 I CB -1.649 36.310 38.000 -0.068 0.000 1.057 101 I HN 0.197 nan 8.210 nan 0.000 0.413 102 A N 1.081 123.854 122.820 -0.077 0.000 1.902 102 A HA -0.154 4.144 4.320 -0.038 0.000 0.217 102 A C 2.376 179.952 177.584 -0.013 0.000 1.181 102 A CA 1.246 53.242 52.037 -0.068 0.000 0.623 102 A CB -0.750 18.143 19.000 -0.179 0.000 0.818 102 A HN 0.365 nan 8.150 nan 0.000 0.443 103 I N -0.676 119.836 120.570 -0.096 0.000 2.208 103 I HA -0.252 3.895 4.170 -0.038 0.000 0.245 103 I C 2.370 178.549 176.117 0.103 0.000 1.097 103 I CA 1.186 62.465 61.300 -0.034 0.000 1.363 103 I CB -0.301 37.526 38.000 -0.289 0.000 1.051 103 I HN 0.371 nan 8.210 nan 0.000 0.413 104 L N 1.071 122.270 121.223 -0.041 0.000 2.187 104 L HA -0.198 4.119 4.340 -0.038 0.000 0.213 104 L C 2.647 179.485 176.870 -0.053 0.000 1.100 104 L CA 2.407 57.189 54.840 -0.096 0.000 0.765 104 L CB -1.162 40.718 42.059 -0.298 0.000 0.904 104 L HN 0.441 nan 8.230 nan 0.000 0.437 105 T N -4.181 110.365 114.554 -0.013 0.000 2.996 105 T HA -0.193 4.134 4.350 -0.038 0.000 0.271 105 T C 2.089 176.653 174.700 -0.227 0.000 1.126 105 T CA 1.197 63.217 62.100 -0.133 0.000 1.103 105 T CB -0.847 67.919 68.868 -0.171 0.000 0.870 105 T HN 0.429 nan 8.240 nan 0.000 0.528 106 S N 1.782 117.309 115.700 -0.287 0.000 2.370 106 S HA -0.067 4.380 4.470 -0.038 0.000 0.226 106 S C 2.385 176.819 174.600 -0.278 0.000 1.033 106 S CA 1.259 59.148 58.200 -0.517 0.000 1.011 106 S CB -0.931 62.070 63.200 -0.332 0.000 0.852 106 S HN 0.805 nan 8.310 nan 0.000 0.457 107 A N 0.975 123.698 122.820 -0.161 0.000 2.168 107 A HA 0.209 4.506 4.320 -0.038 0.000 0.215 107 A C 1.816 179.321 177.584 -0.131 0.000 1.152 107 A CA 1.060 53.024 52.037 -0.122 0.000 0.716 107 A CB -0.716 18.243 19.000 -0.069 0.000 0.794 107 A HN 0.883 nan 8.150 nan 0.000 0.465 108 I N -4.356 116.127 120.570 -0.145 0.000 4.009 108 I HA 0.540 4.687 4.170 -0.038 0.000 0.331 108 I C 0.724 176.756 176.117 -0.142 0.000 1.462 108 I CA -0.453 60.772 61.300 -0.125 0.000 1.117 108 I CB 0.028 37.967 38.000 -0.101 0.000 1.091 108 I HN 0.071 nan 8.210 nan 0.000 0.410 109 A N 2.029 124.746 122.820 -0.171 0.000 2.566 109 A HA 0.070 4.368 4.320 -0.038 0.000 0.245 109 A C 1.038 178.560 177.584 -0.102 0.000 1.056 109 A CA 0.736 52.683 52.037 -0.151 0.000 0.757 109 A CB -0.310 18.582 19.000 -0.180 0.000 0.979 109 A HN 0.708 nan 8.150 nan 0.000 0.508 110 E N 0.078 120.234 120.200 -0.073 0.000 3.496 110 E HA -0.255 4.073 4.350 -0.038 0.000 0.300 110 E C 0.591 177.169 176.600 -0.037 0.000 0.877 110 E CA 1.123 57.496 56.400 -0.045 0.000 1.050 110 E CB -0.829 28.851 29.700 -0.033 0.000 1.532 110 E HN 0.926 nan 8.360 nan 0.000 0.447 111 R N -1.444 119.028 120.500 -0.048 0.000 2.486 111 R HA 0.536 4.854 4.340 -0.038 0.000 0.388 111 R C -0.529 175.752 176.300 -0.031 0.000 0.810 111 R CA 0.521 56.601 56.100 -0.033 0.000 1.057 111 R CB -0.110 30.171 30.300 -0.031 0.000 1.670 111 R HN 0.083 nan 8.270 nan 0.000 0.551 112 A N 1.406 124.204 122.820 -0.036 0.000 2.356 112 A HA 0.670 4.968 4.320 -0.038 0.000 0.323 112 A C -0.649 176.929 177.584 -0.009 0.000 1.119 112 A CA -0.740 51.286 52.037 -0.018 0.000 0.790 112 A CB 1.335 20.327 19.000 -0.015 0.000 1.273 112 A HN 0.234 nan 8.150 nan 0.000 0.452 113 K N 1.253 121.660 120.400 0.012 0.000 2.276 113 K HA 0.274 4.571 4.320 -0.038 0.000 0.283 113 K C 0.801 177.431 176.600 0.049 0.000 1.044 113 K CA -0.470 55.822 56.287 0.009 0.000 0.944 113 K CB 1.414 33.922 32.500 0.014 0.000 1.012 113 K HN 0.399 nan 8.250 nan 0.000 0.472 114 V N 2.104 122.033 119.914 0.024 0.000 2.287 114 V HA -0.313 3.785 4.120 -0.038 0.000 0.248 114 V C 2.366 178.550 176.094 0.151 0.000 1.053 114 V CA 2.457 64.817 62.300 0.100 0.000 1.027 114 V CB -0.630 31.214 31.823 0.035 0.000 0.646 114 V HN 0.973 nan 8.190 nan 0.000 0.447 115 S N -0.113 115.633 115.700 0.076 0.000 2.383 115 S HA -0.231 4.216 4.470 -0.038 0.000 0.229 115 S C 2.022 176.662 174.600 0.067 0.000 1.030 115 S CA 1.863 60.102 58.200 0.064 0.000 1.002 115 S CB -0.655 62.565 63.200 0.034 0.000 0.829 115 S HN 0.530 nan 8.310 nan 0.000 0.467 116 S N 1.392 117.138 115.700 0.076 0.000 2.383 116 S HA 0.071 4.518 4.470 -0.038 0.000 0.227 116 S C 1.375 176.030 174.600 0.093 0.000 1.026 116 S CA 1.063 59.304 58.200 0.069 0.000 0.981 116 S CB -0.616 62.621 63.200 0.061 0.000 0.818 116 S HN 0.627 nan 8.310 nan 0.000 0.472 117 F N 2.636 122.587 119.950 0.001 0.000 2.134 117 F HA -0.066 4.437 4.527 -0.039 0.000 0.299 117 F C 1.765 177.573 175.800 0.013 0.000 1.097 117 F CA 1.051 59.048 58.000 -0.004 0.000 1.264 117 F CB -0.493 38.501 39.000 -0.010 0.000 1.001 117 F HN 0.105 nan 8.300 nan 0.000 0.479 118 I N -0.136 120.325 120.570 -0.182 0.000 2.163 118 I HA -0.287 3.860 4.170 -0.038 0.000 0.243 118 I C 2.416 178.420 176.117 -0.189 0.000 1.085 118 I CA 1.326 62.469 61.300 -0.262 0.000 1.347 118 I CB -0.678 37.303 38.000 -0.031 0.000 1.044 118 I HN 0.288 nan 8.210 nan 0.000 0.408 119 L N 0.716 121.896 121.223 -0.073 0.000 2.012 119 L HA -0.218 4.099 4.340 -0.038 0.000 0.210 119 L C 2.287 179.145 176.870 -0.021 0.000 1.073 119 L CA 1.788 56.617 54.840 -0.019 0.000 0.748 119 L CB -0.754 41.315 42.059 0.016 0.000 0.891 119 L HN 0.155 nan 8.230 nan 0.000 0.431 120 L N -0.939 120.256 121.223 -0.047 0.000 2.046 120 L HA -0.170 4.147 4.340 -0.038 0.000 0.208 120 L C 2.492 179.347 176.870 -0.026 0.000 1.077 120 L CA 2.105 56.940 54.840 -0.008 0.000 0.747 120 L CB -0.921 41.135 42.059 -0.004 0.000 0.896 120 L HN 0.335 nan 8.230 nan 0.000 0.432 121 S N -0.141 115.405 115.700 -0.256 0.000 2.370 121 S HA -0.184 4.264 4.470 -0.038 0.000 0.226 121 S C 2.099 176.681 174.600 -0.031 0.000 1.033 121 S CA 1.189 59.231 58.200 -0.264 0.000 1.011 121 S CB -0.688 62.096 63.200 -0.694 0.000 0.852 121 S HN 0.686 nan 8.310 nan 0.000 0.457 122 A N 1.384 124.178 122.820 -0.043 0.000 1.902 122 A HA -0.026 4.272 4.320 -0.038 0.000 0.217 122 A C 2.145 179.789 177.584 0.101 0.000 1.181 122 A CA 1.221 53.283 52.037 0.042 0.000 0.623 122 A CB -0.746 18.288 19.000 0.055 0.000 0.818 122 A HN 0.448 nan 8.150 nan 0.000 0.443 123 L N -2.918 118.391 121.223 0.143 0.000 2.056 123 L HA -0.189 4.128 4.340 -0.038 0.000 0.207 123 L C 2.530 179.566 176.870 0.277 0.000 1.078 123 L CA 1.581 56.568 54.840 0.245 0.000 0.749 123 L CB -0.498 41.728 42.059 0.279 0.000 0.901 123 L HN 0.716 nan 8.230 nan 0.000 0.433 124 W N 0.108 121.447 121.300 0.066 0.000 2.358 124 W HA -0.227 4.410 4.660 -0.038 0.000 0.303 124 W C 2.415 178.947 176.519 0.022 0.000 1.208 124 W CA 1.108 58.484 57.345 0.052 0.000 1.274 124 W CB -0.025 29.441 29.460 0.010 0.000 1.138 124 W HN -0.008 nan 8.180 nan 0.000 0.515 125 L N 0.308 121.692 121.223 0.269 0.000 2.042 125 L HA -0.195 4.122 4.340 -0.038 0.000 0.210 125 L C 1.988 178.837 176.870 -0.035 0.000 1.076 125 L CA 2.486 57.410 54.840 0.139 0.000 0.749 125 L CB -1.456 40.670 42.059 0.112 0.000 0.893 125 L HN 0.012 nan 8.230 nan 0.000 0.432 126 T N -0.605 113.877 114.554 -0.118 0.000 2.770 126 T HA -0.120 4.208 4.350 -0.038 0.000 0.263 126 T C 1.453 175.809 174.700 -0.574 0.000 1.039 126 T CA 1.304 63.186 62.100 -0.364 0.000 1.142 126 T CB -0.238 68.252 68.868 -0.631 0.000 0.868 126 T HN 0.189 nan 8.240 nan 0.000 0.435 127 F N -0.025 119.879 119.950 -0.076 0.000 2.749 127 F HA 0.355 4.859 4.527 -0.037 0.000 0.300 127 F C 1.677 177.363 175.800 -0.188 0.000 1.103 127 F CA -0.304 57.643 58.000 -0.089 0.000 1.342 127 F CB 0.167 39.146 39.000 -0.036 0.000 1.098 127 F HN -0.032 nan 8.300 nan 0.000 0.586 128 V N -2.253 117.415 119.914 -0.409 0.000 3.054 128 V HA -0.062 4.036 4.120 -0.038 0.000 0.227 128 V C 1.636 177.016 176.094 -1.190 0.000 1.252 128 V CA 0.227 62.009 62.300 -0.864 0.000 1.279 128 V CB -0.725 30.233 31.823 -1.442 0.000 1.118 128 V HN 0.148 nan 8.190 nan 0.000 0.504 129 Y N 2.015 121.632 120.300 -1.138 0.000 2.089 129 Y HA -0.176 4.352 4.550 -0.037 0.000 0.282 129 Y C 2.488 178.125 175.900 -0.438 0.000 1.139 129 Y CA 2.299 59.962 58.100 -0.729 0.000 1.123 129 Y CB -0.494 37.761 38.460 -0.342 0.000 0.980 129 Y HN 0.166 nan 8.280 nan 0.000 0.493 130 A N 0.349 123.068 122.820 -0.169 0.000 1.892 130 A HA -0.195 4.103 4.320 -0.038 0.000 0.218 130 A C -0.073 177.279 177.584 -0.388 0.000 1.188 130 A CA 2.167 54.098 52.037 -0.176 0.000 0.631 130 A CB -2.036 16.889 19.000 -0.126 0.000 0.822 130 A HN 0.441 nan 8.150 nan 0.000 0.447 131 P HA -0.135 nan 4.420 nan 0.000 0.214 131 P C 1.170 177.777 177.300 -1.155 0.000 1.163 131 P CA 1.074 63.771 63.100 -0.673 0.000 0.883 131 P CB -0.189 31.120 31.700 -0.653 0.000 0.788 132 F N 0.202 119.311 119.950 -1.402 0.000 2.065 132 F HA -0.183 4.321 4.527 -0.039 0.000 0.298 132 F C 2.457 177.713 175.800 -0.907 0.000 1.112 132 F CA 1.081 58.344 58.000 -1.227 0.000 1.212 132 F CB -1.771 36.661 39.000 -0.947 0.000 0.975 132 F HN -0.109 nan 8.300 nan 0.000 0.476 133 A N -0.925 121.485 122.820 -0.682 0.000 1.908 133 A HA -0.298 3.999 4.320 -0.038 0.000 0.218 133 A C 2.085 179.386 177.584 -0.472 0.000 1.181 133 A CA 2.198 53.864 52.037 -0.619 0.000 0.627 133 A CB -1.309 17.398 19.000 -0.488 0.000 0.818 133 A HN 0.519 nan 8.150 nan 0.000 0.445 134 H N -1.810 116.956 119.070 -0.507 0.000 2.321 134 H HA -0.179 4.354 4.556 -0.038 0.000 0.300 134 H C 1.801 177.120 175.328 -0.016 0.000 1.087 134 H CA 2.260 58.137 56.048 -0.286 0.000 1.319 134 H CB -0.226 29.430 29.762 -0.177 0.000 1.379 134 H HN 0.622 nan 8.280 nan 0.000 0.501 135 W N 0.356 121.529 121.300 -0.210 0.000 2.335 135 W HA -0.119 4.520 4.660 -0.036 0.000 0.311 135 W C 2.281 178.550 176.519 -0.417 0.000 1.213 135 W CA 0.904 58.062 57.345 -0.312 0.000 1.274 135 W CB -1.099 28.125 29.460 -0.394 0.000 1.148 135 W HN 0.281 nan 8.180 nan 0.000 0.498 136 L N -2.669 118.427 121.223 -0.212 0.000 2.221 136 L HA -0.021 4.296 4.340 -0.038 0.000 0.202 136 L C 2.025 178.915 176.870 0.033 0.000 1.074 136 L CA 0.729 55.417 54.840 -0.254 0.000 0.795 136 L CB -0.518 41.206 42.059 -0.558 0.000 0.960 136 L HN -0.068 nan 8.230 nan 0.000 0.458 137 W N -1.009 120.264 121.300 -0.044 0.000 2.998 137 W HA 0.373 5.010 4.660 -0.039 0.000 0.336 137 W C 1.525 178.153 176.519 0.182 0.000 1.112 137 W CA -0.081 57.334 57.345 0.117 0.000 1.682 137 W CB -0.566 29.075 29.460 0.302 0.000 1.065 137 W HN 0.016 nan 8.180 nan 0.000 0.570 138 G N -0.261 108.581 108.800 0.070 0.000 3.605 138 G HA2 0.379 4.316 3.960 -0.038 0.000 0.277 138 G HA3 0.379 4.316 3.960 -0.038 0.000 0.277 138 G C 1.194 175.940 174.900 -0.258 0.000 1.093 138 G CA 0.154 45.227 45.100 -0.045 0.000 0.821 138 G HN 0.273 nan 8.290 nan 0.000 0.532 139 G N -0.749 107.975 108.800 -0.125 0.000 2.143 139 G HA2 -0.039 3.898 3.960 -0.038 0.000 0.248 139 G HA3 -0.039 3.898 3.960 -0.038 0.000 0.248 139 G C 0.868 175.657 174.900 -0.184 0.000 0.991 139 G CA 0.279 45.316 45.100 -0.105 0.000 0.689 139 G HN 1.022 nan 8.290 nan 0.000 0.522 140 G N -0.517 108.097 108.800 -0.311 0.000 2.631 140 G HA2 0.352 4.289 3.960 -0.038 0.000 0.271 140 G HA3 0.352 4.289 3.960 -0.038 0.000 0.271 140 G C 1.313 176.207 174.900 -0.009 0.000 1.302 140 G CA 0.305 45.336 45.100 -0.116 0.000 1.002 140 G HN 0.851 nan 8.290 nan 0.000 0.519 141 W N -0.478 120.738 121.300 -0.141 0.000 2.350 141 W HA -0.069 4.569 4.660 -0.037 0.000 0.289 141 W C 1.527 177.945 176.519 -0.168 0.000 1.215 141 W CA 0.635 57.870 57.345 -0.184 0.000 1.236 141 W CB -1.016 28.271 29.460 -0.288 0.000 1.130 141 W HN 0.289 nan 8.180 nan 0.000 0.541 142 L N 1.454 122.059 121.223 -1.030 0.000 2.093 142 L HA -0.115 4.203 4.340 -0.038 0.000 0.208 142 L C 3.094 179.724 176.870 -0.400 0.000 1.085 142 L CA 1.621 55.914 54.840 -0.913 0.000 0.755 142 L CB -1.175 40.322 42.059 -0.937 0.000 0.904 142 L HN 0.009 nan 8.230 nan 0.000 0.435 143 A N -0.172 122.494 122.820 -0.256 0.000 1.902 143 A HA -0.171 4.126 4.320 -0.038 0.000 0.217 143 A C 2.258 179.794 177.584 -0.079 0.000 1.181 143 A CA 1.282 53.249 52.037 -0.117 0.000 0.623 143 A CB -0.255 18.718 19.000 -0.045 0.000 0.818 143 A HN 0.177 nan 8.150 nan 0.000 0.443 144 K N -0.125 120.233 120.400 -0.069 0.000 2.152 144 K HA -0.134 4.163 4.320 -0.038 0.000 0.206 144 K C 1.392 177.979 176.600 -0.023 0.000 1.048 144 K CA 1.442 57.717 56.287 -0.020 0.000 0.933 144 K CB -0.671 31.839 32.500 0.017 0.000 0.721 144 K HN 0.650 nan 8.250 nan 0.000 0.447 145 L N -2.584 118.603 121.223 -0.060 0.000 2.653 145 L HA 0.436 4.754 4.340 -0.038 0.000 0.232 145 L C 0.859 177.691 176.870 -0.064 0.000 1.169 145 L CA 0.603 55.415 54.840 -0.047 0.000 0.951 145 L CB -0.203 41.832 42.059 -0.040 0.000 1.181 145 L HN 0.229 nan 8.230 nan 0.000 0.460 146 G N -1.159 107.603 108.800 -0.063 0.000 2.141 146 G HA2 -0.158 3.779 3.960 -0.038 0.000 0.242 146 G HA3 -0.158 3.779 3.960 -0.038 0.000 0.242 146 G C 0.412 175.246 174.900 -0.111 0.000 0.982 146 G CA 0.016 45.084 45.100 -0.054 0.000 0.662 146 G HN 0.982 nan 8.290 nan 0.000 0.527 147 A N -0.253 122.475 122.820 -0.153 0.000 2.371 147 A HA 0.786 5.083 4.320 -0.038 0.000 0.257 147 A C 0.355 177.840 177.584 -0.164 0.000 1.089 147 A CA 0.204 52.133 52.037 -0.180 0.000 0.794 147 A CB 0.500 19.357 19.000 -0.238 0.000 1.029 147 A HN 0.941 nan 8.150 nan 0.000 0.488 148 L N 1.036 122.157 121.223 -0.170 0.000 2.354 148 L HA 0.600 4.917 4.340 -0.038 0.000 0.264 148 L C -0.991 175.936 176.870 0.094 0.000 1.008 148 L CA -0.730 54.043 54.840 -0.111 0.000 0.819 148 L CB 2.354 44.129 42.059 -0.474 0.000 1.339 148 L HN 0.706 nan 8.230 nan 0.000 0.420 149 D N 0.331 120.942 120.400 0.351 0.000 2.318 149 D HA 0.121 4.739 4.640 -0.038 0.000 0.233 149 D C 0.050 176.756 176.300 0.677 0.000 1.348 149 D CA -0.441 53.836 54.000 0.462 0.000 0.983 149 D CB 0.955 41.925 40.800 0.284 0.000 1.416 149 D HN 0.325 nan 8.370 nan 0.000 0.558 150 F N 3.475 123.687 119.950 0.436 0.000 2.046 150 F HA -0.029 4.474 4.527 -0.040 0.000 0.297 150 F C 1.645 177.537 175.800 0.154 0.000 1.123 150 F CA 2.299 60.382 58.000 0.138 0.000 1.199 150 F CB 0.323 39.169 39.000 -0.257 0.000 0.972 150 F HN 0.425 nan 8.300 nan 0.000 0.474 151 A N -1.636 121.381 122.820 0.328 0.000 2.603 151 A HA 0.566 4.864 4.320 -0.038 0.000 0.277 151 A C 0.977 178.949 177.584 0.648 0.000 1.158 151 A CA 0.402 52.595 52.037 0.260 0.000 0.962 151 A CB -0.290 18.918 19.000 0.346 0.000 1.189 151 A HN 1.030 nan 8.150 nan 0.000 0.552 152 G N -1.313 107.965 108.800 0.796 0.000 2.155 152 G HA2 -0.000 3.937 3.960 -0.038 0.000 0.135 152 G HA3 -0.000 3.937 3.960 -0.038 0.000 0.135 152 G C 1.085 176.292 174.900 0.511 0.000 1.023 152 G CA 0.314 45.782 45.100 0.613 0.000 0.688 152 G HN 1.142 nan 8.290 nan 0.000 0.499 153 G N 0.246 109.349 108.800 0.506 0.000 2.442 153 G HA2 -0.074 3.864 3.960 -0.038 0.000 0.219 153 G HA3 -0.074 3.864 3.960 -0.038 0.000 0.219 153 G C 1.642 176.750 174.900 0.347 0.000 1.141 153 G CA 1.741 47.124 45.100 0.472 0.000 0.763 153 G HN 0.550 nan 8.290 nan 0.000 0.554 154 M N -0.708 119.002 119.600 0.183 0.000 2.556 154 M HA 0.124 4.581 4.480 -0.038 0.000 0.259 154 M C 2.633 178.988 176.300 0.092 0.000 1.175 154 M CA 0.274 55.628 55.300 0.090 0.000 1.202 154 M CB 0.047 32.590 32.600 -0.094 0.000 1.298 154 M HN 0.028 nan 8.290 nan 0.000 0.492 155 V N 0.154 119.996 119.914 -0.119 0.000 2.380 155 V HA -0.213 3.885 4.120 -0.038 0.000 0.251 155 V C 2.058 178.191 176.094 0.064 0.000 1.063 155 V CA 1.586 63.753 62.300 -0.223 0.000 1.055 155 V CB -0.652 30.678 31.823 -0.821 0.000 0.657 155 V HN 0.297 nan 8.190 nan 0.000 0.455 156 V N -1.874 118.136 119.914 0.161 0.000 2.806 156 V HA 0.029 4.126 4.120 -0.038 0.000 0.239 156 V C 2.207 178.336 176.094 0.059 0.000 1.113 156 V CA 0.849 63.244 62.300 0.158 0.000 1.137 156 V CB -0.483 31.379 31.823 0.065 0.000 0.865 156 V HN 0.499 nan 8.190 nan 0.000 0.482 157 H N -0.205 119.095 119.070 0.384 0.000 2.355 157 H HA 0.156 4.688 4.556 -0.041 0.000 0.303 157 H C 2.359 177.942 175.328 0.426 0.000 1.061 157 H CA 1.543 57.828 56.048 0.395 0.000 1.368 157 H CB 0.150 30.153 29.762 0.402 0.000 1.412 157 H HN 0.290 nan 8.280 nan 0.000 0.523 158 I N 1.323 122.205 120.570 0.519 0.000 2.252 158 I HA -0.260 3.887 4.170 -0.038 0.000 0.245 158 I C 2.721 179.239 176.117 0.667 0.000 1.102 158 I CA 1.298 62.945 61.300 0.579 0.000 1.385 158 I CB -0.192 38.045 38.000 0.395 0.000 1.064 158 I HN 0.244 nan 8.210 nan 0.000 0.414 159 S N 0.809 116.868 115.700 0.599 0.000 2.351 159 S HA -0.235 4.212 4.470 -0.038 0.000 0.220 159 S C 2.203 177.230 174.600 0.712 0.000 1.035 159 S CA 1.652 60.248 58.200 0.660 0.000 1.031 159 S CB -1.022 62.470 63.200 0.486 0.000 0.928 159 S HN 0.557 nan 8.310 nan 0.000 0.433 160 S N 2.120 118.128 115.700 0.514 0.000 2.368 160 S HA 0.076 4.523 4.470 -0.038 0.000 0.224 160 S C 2.151 176.928 174.600 0.295 0.000 1.029 160 S CA 0.982 59.326 58.200 0.240 0.000 0.988 160 S CB -1.656 61.592 63.200 0.079 0.000 0.838 160 S HN 0.719 nan 8.310 nan 0.000 0.462 161 G N 0.928 109.979 108.800 0.420 0.000 2.480 161 G HA2 -0.096 3.842 3.960 -0.038 0.000 0.216 161 G HA3 -0.096 3.842 3.960 -0.038 0.000 0.216 161 G C 1.135 176.318 174.900 0.471 0.000 1.200 161 G CA 0.918 46.265 45.100 0.411 0.000 0.782 161 G HN 0.534 nan 8.290 nan 0.000 0.554 162 F N 1.668 121.960 119.950 0.569 0.000 2.259 162 F HA 0.192 4.696 4.527 -0.038 0.000 0.298 162 F C 2.981 179.094 175.800 0.523 0.000 1.088 162 F CA 0.687 59.071 58.000 0.640 0.000 1.358 162 F CB -0.231 39.138 39.000 0.615 0.000 1.040 162 F HN 0.240 nan 8.300 nan 0.000 0.505 163 A N 0.069 123.245 122.820 0.594 0.000 1.902 163 A HA -0.071 4.227 4.320 -0.038 0.000 0.217 163 A C 2.430 180.129 177.584 0.191 0.000 1.181 163 A CA 1.650 53.930 52.037 0.404 0.000 0.623 163 A CB -1.235 17.995 19.000 0.384 0.000 0.818 163 A HN 0.287 nan 8.150 nan 0.000 0.443 164 A N -0.529 122.392 122.820 0.168 0.000 1.933 164 A HA -0.052 4.245 4.320 -0.038 0.000 0.218 164 A C 2.129 179.770 177.584 0.096 0.000 1.175 164 A CA 1.731 53.821 52.037 0.088 0.000 0.628 164 A CB -0.589 18.479 19.000 0.114 0.000 0.814 164 A HN 0.648 nan 8.150 nan 0.000 0.444 165 L N -0.335 120.984 121.223 0.160 0.000 2.046 165 L HA -0.057 4.261 4.340 -0.038 0.000 0.208 165 L C 2.698 179.645 176.870 0.128 0.000 1.077 165 L CA 2.137 57.003 54.840 0.043 0.000 0.747 165 L CB -0.711 41.242 42.059 -0.176 0.000 0.896 165 L HN 0.343 nan 8.230 nan 0.000 0.432 166 A N -1.165 121.774 122.820 0.198 0.000 1.877 166 A HA -0.149 4.148 4.320 -0.038 0.000 0.216 166 A C 2.245 179.808 177.584 -0.035 0.000 1.186 166 A CA 2.042 54.062 52.037 -0.027 0.000 0.620 166 A CB -1.136 17.720 19.000 -0.239 0.000 0.822 166 A HN 0.292 nan 8.150 nan 0.000 0.443 167 V N -0.015 119.894 119.914 -0.009 0.000 2.295 167 V HA -0.268 3.830 4.120 -0.038 0.000 0.246 167 V C 3.069 179.139 176.094 -0.041 0.000 1.049 167 V CA 1.988 64.272 62.300 -0.027 0.000 1.024 167 V CB -1.367 30.437 31.823 -0.032 0.000 0.648 167 V HN 0.626 nan 8.190 nan 0.000 0.447 168 A N -0.522 122.270 122.820 -0.047 0.000 1.883 168 A HA -0.283 4.014 4.320 -0.038 0.000 0.217 168 A C 2.246 179.781 177.584 -0.082 0.000 1.186 168 A CA 2.472 54.458 52.037 -0.085 0.000 0.624 168 A CB -0.533 18.404 19.000 -0.104 0.000 0.822 168 A HN 0.509 nan 8.150 nan 0.000 0.444 169 M N -0.916 118.654 119.600 -0.050 0.000 2.159 169 M HA -0.116 4.341 4.480 -0.038 0.000 0.263 169 M C 2.157 178.436 176.300 -0.036 0.000 1.063 169 M CA 1.878 57.157 55.300 -0.035 0.000 1.110 169 M CB -0.449 32.160 32.600 0.015 0.000 1.374 169 M HN 0.459 nan 8.290 nan 0.000 0.411 170 T N 0.465 114.995 114.554 -0.040 0.000 2.812 170 T HA -0.041 4.287 4.350 -0.038 0.000 0.264 170 T C 1.708 176.387 174.700 -0.035 0.000 1.042 170 T CA 0.985 63.063 62.100 -0.037 0.000 1.140 170 T CB -0.151 68.694 68.868 -0.039 0.000 0.870 170 T HN 0.371 nan 8.240 nan 0.000 0.445 171 I N 0.475 121.020 120.570 -0.042 0.000 2.761 171 I HA 0.190 4.337 4.170 -0.038 0.000 0.261 171 I C 1.013 177.099 176.117 -0.052 0.000 1.198 171 I CA 0.523 61.797 61.300 -0.042 0.000 1.482 171 I CB -0.430 37.541 38.000 -0.047 0.000 1.100 171 I HN 0.437 nan 8.210 nan 0.000 0.445 172 G N 1.368 110.128 108.800 -0.067 0.000 2.712 172 G HA2 -0.223 3.714 3.960 -0.038 0.000 0.686 172 G HA3 -0.223 3.714 3.960 -0.038 0.000 0.686 172 G C -0.510 174.321 174.900 -0.115 0.000 1.321 172 G CA -0.627 44.430 45.100 -0.072 0.000 0.813 172 G HN 0.346 nan 8.290 nan 0.000 0.599 173 K N 0.526 120.853 120.400 -0.121 0.000 2.336 173 K HA 0.285 4.582 4.320 -0.038 0.000 0.262 173 K C 1.143 177.686 176.600 -0.094 0.000 0.992 173 K CA 0.046 56.217 56.287 -0.193 0.000 0.927 173 K CB 0.570 33.041 32.500 -0.049 0.000 0.956 173 K HN 0.563 nan 8.250 nan 0.000 0.495 174 R N 0.549 120.988 120.500 -0.103 0.000 2.582 174 R HA 0.189 4.506 4.340 -0.038 0.000 0.271 174 R C -0.120 176.232 176.300 0.087 0.000 1.078 174 R CA -0.459 55.639 56.100 -0.003 0.000 1.127 174 R CB 0.765 31.068 30.300 0.005 0.000 1.038 174 R HN 0.685 nan 8.270 nan 0.000 0.500 175 A N 1.255 124.122 122.820 0.080 0.000 2.546 175 A HA 0.327 4.624 4.320 -0.038 0.000 0.243 175 A C 1.283 178.945 177.584 0.130 0.000 1.063 175 A CA 0.750 52.847 52.037 0.099 0.000 0.757 175 A CB -0.500 18.558 19.000 0.097 0.000 0.991 175 A HN 0.943 nan 8.150 nan 0.000 0.503 176 G N 1.348 110.226 108.800 0.129 0.000 2.168 176 G HA2 -0.367 3.571 3.960 -0.038 0.000 0.263 176 G HA3 -0.367 3.571 3.960 -0.038 0.000 0.263 176 G C 0.741 175.721 174.900 0.134 0.000 0.977 176 G CA 0.940 46.117 45.100 0.129 0.000 0.659 176 G HN 1.404 nan 8.290 nan 0.000 0.533 177 F N 0.946 120.900 119.950 0.006 0.000 2.069 177 F HA -0.068 4.436 4.527 -0.038 0.000 0.298 177 F C 2.476 178.263 175.800 -0.021 0.000 1.113 177 F CA 2.511 60.499 58.000 -0.021 0.000 1.214 177 F CB -0.006 38.978 39.000 -0.026 0.000 0.978 177 F HN 0.365 nan 8.300 nan 0.000 0.474 178 E N -0.218 119.886 120.200 -0.161 0.000 2.107 178 E HA -0.216 4.111 4.350 -0.038 0.000 0.191 178 E C 2.141 178.648 176.600 -0.154 0.000 0.982 178 E CA 1.010 57.253 56.400 -0.262 0.000 0.809 178 E CB -0.321 29.334 29.700 -0.074 0.000 0.756 178 E HN 0.583 nan 8.360 nan 0.000 0.459 179 E N 0.080 120.255 120.200 -0.042 0.000 2.017 179 E HA -0.152 4.175 4.350 -0.038 0.000 0.193 179 E C -0.025 176.624 176.600 0.081 0.000 0.997 179 E CA 0.957 57.371 56.400 0.023 0.000 0.804 179 E CB 0.216 29.956 29.700 0.067 0.000 0.757 179 E HN 0.076 nan 8.360 nan 0.000 0.448 180 Y N -0.232 120.031 120.300 -0.062 0.000 2.553 180 Y HA 0.325 4.853 4.550 -0.037 0.000 0.347 180 Y C -0.764 175.103 175.900 -0.056 0.000 1.019 180 Y CA -1.156 56.913 58.100 -0.053 0.000 1.032 180 Y CB 1.791 40.240 38.460 -0.018 0.000 1.284 180 Y HN -0.211 nan 8.280 nan 0.000 0.466 181 S N 4.486 119.507 115.700 -1.132 0.000 2.560 181 S HA 0.312 4.759 4.470 -0.038 0.000 0.284 181 S C -0.439 173.600 174.600 -0.935 0.000 1.327 181 S CA -0.289 57.371 58.200 -0.900 0.000 1.055 181 S CB 0.004 62.829 63.200 -0.626 0.000 0.868 181 S HN 0.383 nan 8.310 nan 0.000 0.506 182 I N 3.586 123.932 120.570 -0.375 0.000 2.315 182 I HA 0.272 4.419 4.170 -0.038 0.000 0.291 182 I C 0.498 176.539 176.117 -0.125 0.000 1.006 182 I CA -0.533 60.662 61.300 -0.176 0.000 1.265 182 I CB 0.632 38.611 38.000 -0.036 0.000 1.387 182 I HN 0.502 nan 8.210 nan 0.000 0.475 183 E N 7.980 128.141 120.200 -0.065 0.000 2.301 183 E HA 0.346 4.673 4.350 -0.038 0.000 0.275 183 E C -2.194 174.421 176.600 0.024 0.000 1.030 183 E CA -1.986 54.406 56.400 -0.014 0.000 0.852 183 E CB 0.642 30.363 29.700 0.035 0.000 1.060 183 E HN 0.311 nan 8.360 nan 0.000 0.401 184 P HA 0.006 nan 4.420 nan 0.000 0.271 184 P C 0.603 177.919 177.300 0.026 0.000 1.226 184 P CA 0.106 63.215 63.100 0.015 0.000 0.765 184 P CB 0.439 32.118 31.700 -0.035 0.000 0.835 185 H N 1.409 120.485 119.070 0.010 0.000 2.470 185 H HA 0.067 4.600 4.556 -0.038 0.000 0.289 185 H C -0.297 175.024 175.328 -0.013 0.000 1.033 185 H CA 0.447 56.500 56.048 0.009 0.000 1.331 185 H CB 0.321 30.110 29.762 0.045 0.000 1.414 185 H HN 0.339 nan 8.280 nan 0.000 0.545 186 S N 0.018 115.282 115.700 -0.727 0.000 2.423 186 S HA 0.321 4.769 4.470 -0.038 0.000 0.213 186 S C 0.835 175.259 174.600 -0.294 0.000 1.131 186 S CA -0.713 57.168 58.200 -0.532 0.000 1.155 186 S CB -0.140 62.652 63.200 -0.681 0.000 1.202 186 S HN 0.281 nan 8.310 nan 0.000 0.441 187 I N 3.983 124.451 120.570 -0.171 0.000 2.286 187 I HA -0.030 4.118 4.170 -0.038 0.000 0.248 187 I C -0.996 175.075 176.117 -0.076 0.000 1.115 187 I CA 0.770 62.007 61.300 -0.106 0.000 1.392 187 I CB -0.824 37.135 38.000 -0.068 0.000 1.065 187 I HN 0.442 nan 8.210 nan 0.000 0.418 188 P HA -0.189 nan 4.420 nan 0.000 0.216 188 P C 1.817 179.096 177.300 -0.035 0.000 1.150 188 P CA 1.105 64.175 63.100 -0.049 0.000 0.837 188 P CB 0.043 31.707 31.700 -0.060 0.000 0.786 189 L N -0.877 120.312 121.223 -0.057 0.000 2.046 189 L HA -0.120 4.198 4.340 -0.038 0.000 0.208 189 L C 2.019 178.923 176.870 0.057 0.000 1.077 189 L CA 2.188 57.022 54.840 -0.010 0.000 0.747 189 L CB -1.646 40.418 42.059 0.008 0.000 0.896 189 L HN -0.062 nan 8.230 nan 0.000 0.432 190 T N -0.202 114.360 114.554 0.014 0.000 2.777 190 T HA -0.126 4.202 4.350 -0.038 0.000 0.266 190 T C 1.936 176.729 174.700 0.155 0.000 1.040 190 T CA 1.668 63.782 62.100 0.023 0.000 1.141 190 T CB -0.252 68.526 68.868 -0.151 0.000 0.868 190 T HN 0.303 nan 8.240 nan 0.000 0.444 191 L N 0.253 121.537 121.223 0.102 0.000 2.141 191 L HA -0.002 4.315 4.340 -0.038 0.000 0.209 191 L C 2.364 179.322 176.870 0.146 0.000 1.094 191 L CA 0.998 55.920 54.840 0.137 0.000 0.763 191 L CB -0.551 41.550 42.059 0.071 0.000 0.908 191 L HN 0.289 nan 8.230 nan 0.000 0.437 192 I N -0.121 120.512 120.570 0.105 0.000 2.252 192 I HA -0.194 3.954 4.170 -0.038 0.000 0.245 192 I C 2.620 178.851 176.117 0.189 0.000 1.102 192 I CA 1.409 62.759 61.300 0.083 0.000 1.385 192 I CB -0.736 37.252 38.000 -0.019 0.000 1.064 192 I HN 0.265 nan 8.210 nan 0.000 0.414 193 G N 0.482 109.459 108.800 0.296 0.000 2.418 193 G HA2 -0.243 3.695 3.960 -0.038 0.000 0.217 193 G HA3 -0.243 3.695 3.960 -0.038 0.000 0.217 193 G C 1.860 176.951 174.900 0.318 0.000 1.158 193 G CA 0.807 46.145 45.100 0.398 0.000 0.771 193 G HN 0.487 nan 8.290 nan 0.000 0.545 194 A N 1.143 124.195 122.820 0.387 0.000 1.933 194 A HA 0.249 4.547 4.320 -0.038 0.000 0.218 194 A C 2.801 180.540 177.584 0.260 0.000 1.175 194 A CA 2.259 54.459 52.037 0.273 0.000 0.628 194 A CB -0.725 18.494 19.000 0.366 0.000 0.814 194 A HN 0.775 nan 8.150 nan 0.000 0.444 195 A N -0.228 122.730 122.820 0.230 0.000 1.898 195 A HA -0.002 4.295 4.320 -0.038 0.000 0.216 195 A C 2.125 179.869 177.584 0.268 0.000 1.181 195 A CA 1.418 53.575 52.037 0.199 0.000 0.620 195 A CB -0.551 18.503 19.000 0.091 0.000 0.819 195 A HN 0.476 nan 8.150 nan 0.000 0.442 196 L N -0.755 120.619 121.223 0.252 0.000 2.141 196 L HA -0.121 4.197 4.340 -0.038 0.000 0.209 196 L C 2.449 179.502 176.870 0.306 0.000 1.094 196 L CA 0.734 55.755 54.840 0.302 0.000 0.763 196 L CB -0.529 41.685 42.059 0.259 0.000 0.908 196 L HN 0.363 nan 8.230 nan 0.000 0.437 197 L N -1.600 119.762 121.223 0.233 0.000 2.072 197 L HA -0.195 4.123 4.340 -0.038 0.000 0.205 197 L C 2.516 179.639 176.870 0.422 0.000 1.079 197 L CA 0.995 55.948 54.840 0.187 0.000 0.752 197 L CB -0.580 41.502 42.059 0.039 0.000 0.906 197 L HN 0.460 nan 8.230 nan 0.000 0.436 198 W N 0.700 122.151 121.300 0.252 0.000 2.379 198 W HA -0.271 4.361 4.660 -0.046 0.000 0.307 198 W C 2.537 179.348 176.519 0.487 0.000 1.200 198 W CA 1.376 58.901 57.345 0.299 0.000 1.297 198 W CB -0.641 28.944 29.460 0.208 0.000 1.140 198 W HN 0.159 nan 8.180 nan 0.000 0.507 199 F N 1.401 121.707 119.950 0.593 0.000 2.095 199 F HA -0.063 4.482 4.527 0.030 0.000 0.298 199 F C 2.376 178.467 175.800 0.484 0.000 1.104 199 F CA 2.802 61.075 58.000 0.455 0.000 1.232 199 F CB -1.091 38.019 39.000 0.182 0.000 0.987 199 F HN -0.150 nan 8.300 nan 0.000 0.475 200 G N -0.651 108.239 108.800 0.150 0.000 2.471 200 G HA2 -0.278 3.659 3.960 -0.038 0.000 0.219 200 G HA3 -0.278 3.659 3.960 -0.038 0.000 0.219 200 G C 1.527 176.480 174.900 0.088 0.000 1.125 200 G CA 0.388 45.448 45.100 -0.067 0.000 0.775 200 G HN 0.549 nan 8.290 nan 0.000 0.548 201 W N 0.557 121.918 121.300 0.102 0.000 2.538 201 W HA 0.072 4.703 4.660 -0.048 0.000 0.254 201 W C 1.639 178.256 176.519 0.162 0.000 1.249 201 W CA 0.129 57.517 57.345 0.071 0.000 1.253 201 W CB -0.365 29.048 29.460 -0.079 0.000 1.130 201 W HN 0.279 nan 8.180 nan 0.000 0.618 202 F N 0.022 120.159 119.950 0.311 0.000 2.146 202 F HA -0.118 4.397 4.527 -0.020 0.000 0.298 202 F C 2.629 178.605 175.800 0.293 0.000 1.096 202 F CA 1.880 60.069 58.000 0.316 0.000 1.275 202 F CB -0.964 38.182 39.000 0.243 0.000 1.008 202 F HN -0.188 nan 8.300 nan 0.000 0.480 203 G N -1.357 107.601 108.800 0.264 0.000 2.430 203 G HA2 -0.217 3.720 3.960 -0.038 0.000 0.216 203 G HA3 -0.217 3.720 3.960 -0.038 0.000 0.216 203 G C 1.506 176.498 174.900 0.153 0.000 1.146 203 G CA 0.167 45.277 45.100 0.017 0.000 0.793 203 G HN 0.278 nan 8.290 nan 0.000 0.537 204 F N 2.003 121.930 119.950 -0.038 0.000 2.031 204 F HA -0.074 4.428 4.527 -0.043 0.000 0.295 204 F C 2.485 178.390 175.800 0.175 0.000 1.133 204 F CA 1.959 59.849 58.000 -0.183 0.000 1.188 204 F CB 0.005 38.626 39.000 -0.632 0.000 0.974 204 F HN 0.053 nan 8.300 nan 0.000 0.473 205 N N -0.039 118.998 118.700 0.562 0.000 2.220 205 N HA -0.009 4.708 4.740 -0.038 0.000 0.182 205 N C 2.010 177.821 175.510 0.501 0.000 1.023 205 N CA 1.303 54.689 53.050 0.559 0.000 0.856 205 N CB -1.239 37.602 38.487 0.589 0.000 0.997 205 N HN 0.390 nan 8.380 nan 0.000 0.429 206 G N -0.185 108.895 108.800 0.466 0.000 2.432 206 G HA2 -0.133 3.804 3.960 -0.038 0.000 0.219 206 G HA3 -0.133 3.804 3.960 -0.038 0.000 0.219 206 G C 1.409 176.662 174.900 0.588 0.000 1.135 206 G CA 1.002 46.435 45.100 0.556 0.000 0.767 206 G HN 0.431 nan 8.290 nan 0.000 0.550 207 G N -0.016 108.944 108.800 0.268 0.000 2.712 207 G HA2 0.079 4.016 3.960 -0.038 0.000 0.212 207 G HA3 0.079 4.016 3.960 -0.038 0.000 0.212 207 G C 1.737 176.579 174.900 -0.096 0.000 1.142 207 G CA 0.859 45.870 45.100 -0.148 0.000 0.789 207 G HN 0.357 nan 8.290 nan 0.000 0.535 208 S N 0.629 116.357 115.700 0.047 0.000 2.547 208 S HA 0.107 4.554 4.470 -0.038 0.000 0.235 208 S C 2.415 176.778 174.600 -0.396 0.000 0.980 208 S CA 0.655 58.674 58.200 -0.301 0.000 0.941 208 S CB 0.021 62.763 63.200 -0.762 0.000 0.763 208 S HN 0.533 nan 8.310 nan 0.000 0.532 209 A N 0.707 123.528 122.820 0.002 0.000 2.169 209 A HA 0.335 4.633 4.320 -0.038 0.000 0.212 209 A C 1.084 178.687 177.584 0.031 0.000 1.153 209 A CA 0.143 52.263 52.037 0.138 0.000 0.756 209 A CB -0.473 18.700 19.000 0.288 0.000 0.813 209 A HN 0.474 nan 8.150 nan 0.000 0.471 210 L N -3.210 117.985 121.223 -0.047 0.000 4.001 210 L HA -0.278 4.039 4.340 -0.038 0.000 0.413 210 L C 0.235 177.100 176.870 -0.008 0.000 1.185 210 L CA 0.235 55.018 54.840 -0.096 0.000 0.963 210 L CB -2.442 39.560 42.059 -0.096 0.000 1.976 210 L HN 0.760 nan 8.230 nan 0.000 0.939 211 A N -1.110 121.773 122.820 0.106 0.000 2.597 211 A HA 0.808 5.106 4.320 -0.038 0.000 0.292 211 A C -0.317 177.402 177.584 0.225 0.000 1.057 211 A CA -0.017 52.102 52.037 0.138 0.000 0.674 211 A CB 0.980 20.021 19.000 0.068 0.000 1.278 211 A HN 0.703 nan 8.150 nan 0.000 0.416 212 A N 1.747 124.645 122.820 0.130 0.000 3.078 212 A HA 0.536 4.834 4.320 -0.038 0.000 0.279 212 A C 0.299 177.848 177.584 -0.059 0.000 1.594 212 A CA 0.123 52.124 52.037 -0.060 0.000 1.301 212 A CB -1.293 17.650 19.000 -0.095 0.000 1.162 212 A HN 0.958 nan 8.150 nan 0.000 0.585 213 N N -1.093 117.593 118.700 -0.023 0.000 3.201 213 N HA 0.290 5.008 4.740 -0.038 0.000 0.344 213 N C -0.543 174.953 175.510 -0.023 0.000 1.465 213 N CA -0.826 52.215 53.050 -0.016 0.000 0.731 213 N CB 0.568 39.065 38.487 0.017 0.000 1.677 213 N HN -0.061 nan 8.380 nan 0.000 0.631 214 D N -0.069 120.322 120.400 -0.015 0.000 2.218 214 D HA -0.063 4.554 4.640 -0.038 0.000 0.204 214 D C 1.885 178.173 176.300 -0.020 0.000 0.976 214 D CA 0.774 54.761 54.000 -0.021 0.000 0.853 214 D CB -0.112 40.678 40.800 -0.017 0.000 0.939 214 D HN 0.285 nan 8.370 nan 0.000 0.481 215 V N 0.977 120.893 119.914 0.002 0.000 2.453 215 V HA -0.167 3.931 4.120 -0.038 0.000 0.247 215 V C 2.461 178.564 176.094 0.014 0.000 1.048 215 V CA 1.573 63.865 62.300 -0.012 0.000 1.049 215 V CB -0.613 31.237 31.823 0.045 0.000 0.672 215 V HN 0.172 nan 8.190 nan 0.000 0.457 216 A N 0.096 122.968 122.820 0.086 0.000 1.902 216 A HA -0.160 4.137 4.320 -0.038 0.000 0.217 216 A C 2.177 179.796 177.584 0.057 0.000 1.181 216 A CA 1.797 53.926 52.037 0.154 0.000 0.623 216 A CB -0.520 18.575 19.000 0.159 0.000 0.818 216 A HN 0.488 nan 8.150 nan 0.000 0.443 217 I N 0.040 120.599 120.570 -0.019 0.000 2.208 217 I HA -0.289 3.858 4.170 -0.038 0.000 0.245 217 I C 2.573 178.674 176.117 -0.028 0.000 1.097 217 I CA 1.578 62.857 61.300 -0.036 0.000 1.363 217 I CB -0.483 37.486 38.000 -0.051 0.000 1.051 217 I HN 0.509 nan 8.210 nan 0.000 0.413 218 N N 1.407 120.077 118.700 -0.050 0.000 2.084 218 N HA -0.191 4.526 4.740 -0.038 0.000 0.190 218 N C 1.972 177.421 175.510 -0.102 0.000 1.030 218 N CA 1.747 54.749 53.050 -0.081 0.000 0.849 218 N CB 0.040 38.456 38.487 -0.118 0.000 1.012 218 N HN 0.333 nan 8.380 nan 0.000 0.423 219 A N 0.930 123.679 122.820 -0.117 0.000 1.917 219 A HA -0.102 4.195 4.320 -0.038 0.000 0.219 219 A C 2.531 180.104 177.584 -0.019 0.000 1.182 219 A CA 1.539 53.517 52.037 -0.099 0.000 0.633 219 A CB -0.851 18.173 19.000 0.040 0.000 0.819 219 A HN 0.222 nan 8.150 nan 0.000 0.448 220 V N -0.572 119.351 119.914 0.015 0.000 2.427 220 V HA -0.205 3.893 4.120 -0.038 0.000 0.248 220 V C 2.567 178.622 176.094 -0.065 0.000 1.051 220 V CA 1.841 64.124 62.300 -0.028 0.000 1.048 220 V CB -0.560 31.299 31.823 0.060 0.000 0.666 220 V HN 0.390 nan 8.190 nan 0.000 0.456 221 V N 0.676 120.571 119.914 -0.032 0.000 2.270 221 V HA -0.202 3.896 4.120 -0.038 0.000 0.245 221 V C 2.549 178.616 176.094 -0.045 0.000 1.043 221 V CA 2.233 64.520 62.300 -0.022 0.000 1.014 221 V CB -0.565 31.248 31.823 -0.017 0.000 0.645 221 V HN 0.552 nan 8.190 nan 0.000 0.447 222 V N -2.374 117.499 119.914 -0.068 0.000 2.626 222 V HA -0.193 3.904 4.120 -0.038 0.000 0.252 222 V C 2.181 178.208 176.094 -0.112 0.000 1.067 222 V CA 2.354 64.607 62.300 -0.079 0.000 1.081 222 V CB -1.425 30.342 31.823 -0.092 0.000 0.686 222 V HN 0.534 nan 8.190 nan 0.000 0.468 223 T N 1.219 115.692 114.554 -0.136 0.000 2.674 223 T HA -0.147 4.181 4.350 -0.038 0.000 0.265 223 T C 1.931 176.466 174.700 -0.276 0.000 1.039 223 T CA 2.062 64.028 62.100 -0.223 0.000 1.150 223 T CB -0.528 68.218 68.868 -0.203 0.000 0.864 223 T HN 0.582 nan 8.240 nan 0.000 0.427 224 N N 0.586 119.186 118.700 -0.167 0.000 2.166 224 N HA -0.076 4.641 4.740 -0.038 0.000 0.186 224 N C 2.004 177.513 175.510 -0.002 0.000 1.019 224 N CA 1.286 54.328 53.050 -0.013 0.000 0.856 224 N CB -0.335 38.228 38.487 0.127 0.000 0.993 224 N HN 0.361 nan 8.380 nan 0.000 0.426 225 T N 0.302 114.836 114.554 -0.033 0.000 2.643 225 T HA -0.131 4.196 4.350 -0.038 0.000 0.264 225 T C 2.090 176.759 174.700 -0.050 0.000 1.045 225 T CA 1.436 63.525 62.100 -0.018 0.000 1.155 225 T CB -0.444 68.411 68.868 -0.021 0.000 0.863 225 T HN 0.202 nan 8.240 nan 0.000 0.420 226 S N 0.753 116.391 115.700 -0.104 0.000 2.383 226 S HA -0.106 4.341 4.470 -0.038 0.000 0.229 226 S C 2.345 176.831 174.600 -0.190 0.000 1.030 226 S CA 1.404 59.533 58.200 -0.118 0.000 1.002 226 S CB -0.567 62.544 63.200 -0.148 0.000 0.829 226 S HN 0.508 nan 8.310 nan 0.000 0.467 227 A N 1.367 123.984 122.820 -0.339 0.000 1.877 227 A HA 0.141 4.439 4.320 -0.038 0.000 0.216 227 A C 2.489 179.933 177.584 -0.233 0.000 1.186 227 A CA 1.977 53.695 52.037 -0.531 0.000 0.620 227 A CB -1.459 16.887 19.000 -1.090 0.000 0.822 227 A HN 0.765 nan 8.150 nan 0.000 0.443 228 A N -0.666 122.146 122.820 -0.014 0.000 1.902 228 A HA 0.012 4.309 4.320 -0.038 0.000 0.217 228 A C 2.254 179.922 177.584 0.141 0.000 1.181 228 A CA 1.826 53.962 52.037 0.165 0.000 0.623 228 A CB -0.938 18.170 19.000 0.181 0.000 0.818 228 A HN 0.387 nan 8.150 nan 0.000 0.443 229 V N -0.178 119.781 119.914 0.075 0.000 2.261 229 V HA -0.241 3.857 4.120 -0.038 0.000 0.246 229 V C 3.071 179.275 176.094 0.183 0.000 1.047 229 V CA 2.025 64.395 62.300 0.116 0.000 1.015 229 V CB -1.275 30.589 31.823 0.068 0.000 0.642 229 V HN 0.607 nan 8.190 nan 0.000 0.446 230 A N 0.390 123.266 122.820 0.093 0.000 1.972 230 A HA -0.081 4.217 4.320 -0.038 0.000 0.219 230 A C 2.363 180.035 177.584 0.146 0.000 1.169 230 A CA 1.891 53.995 52.037 0.112 0.000 0.635 230 A CB -1.106 17.877 19.000 -0.029 0.000 0.810 230 A HN 0.554 nan 8.150 nan 0.000 0.446 231 G N -1.647 107.208 108.800 0.091 0.000 2.421 231 G HA2 -0.150 3.787 3.960 -0.038 0.000 0.217 231 G HA3 -0.150 3.787 3.960 -0.038 0.000 0.217 231 G C 1.407 176.465 174.900 0.264 0.000 1.143 231 G CA 0.999 46.177 45.100 0.131 0.000 0.784 231 G HN 0.480 nan 8.290 nan 0.000 0.541 232 F N 1.195 121.235 119.950 0.150 0.000 2.186 232 F HA -0.023 4.480 4.527 -0.040 0.000 0.299 232 F C 2.630 178.539 175.800 0.182 0.000 1.090 232 F CA 1.008 59.105 58.000 0.162 0.000 1.307 232 F CB -0.122 38.956 39.000 0.129 0.000 1.019 232 F HN -0.005 nan 8.300 nan 0.000 0.489 233 V N -0.749 119.347 119.914 0.304 0.000 2.255 233 V HA -0.323 3.775 4.120 -0.038 0.000 0.247 233 V C 2.045 178.221 176.094 0.137 0.000 1.051 233 V CA 2.184 64.601 62.300 0.194 0.000 1.018 233 V CB -1.021 30.956 31.823 0.257 0.000 0.641 233 V HN 0.473 nan 8.190 nan 0.000 0.445 234 W N -0.822 120.479 121.300 0.002 0.000 2.374 234 W HA -0.105 4.537 4.660 -0.031 0.000 0.288 234 W C 2.527 179.020 176.519 -0.044 0.000 1.218 234 W CA 1.533 58.890 57.345 0.019 0.000 1.245 234 W CB -0.531 28.991 29.460 0.104 0.000 1.126 234 W HN 0.169 nan 8.180 nan 0.000 0.545 235 M N -0.503 119.172 119.600 0.125 0.000 2.132 235 M HA -0.200 4.258 4.480 -0.038 0.000 0.263 235 M C 1.774 178.055 176.300 -0.032 0.000 1.065 235 M CA 1.629 56.915 55.300 -0.023 0.000 1.122 235 M CB -0.438 32.121 32.600 -0.068 0.000 1.365 235 M HN -0.183 nan 8.290 nan 0.000 0.411 236 V N 0.900 120.742 119.914 -0.119 0.000 2.295 236 V HA -0.309 3.788 4.120 -0.038 0.000 0.246 236 V C 2.262 178.330 176.094 -0.044 0.000 1.049 236 V CA 1.981 64.240 62.300 -0.068 0.000 1.024 236 V CB -0.687 31.022 31.823 -0.189 0.000 0.648 236 V HN 0.506 nan 8.190 nan 0.000 0.447 237 I N 0.768 121.234 120.570 -0.174 0.000 2.208 237 I HA -0.200 3.947 4.170 -0.038 0.000 0.245 237 I C 2.626 178.624 176.117 -0.199 0.000 1.097 237 I CA 1.761 62.864 61.300 -0.329 0.000 1.363 237 I CB -1.010 36.526 38.000 -0.772 0.000 1.051 237 I HN 0.425 nan 8.210 nan 0.000 0.413 238 G N 0.199 108.933 108.800 -0.111 0.000 2.440 238 G HA2 -0.258 3.679 3.960 -0.038 0.000 0.218 238 G HA3 -0.258 3.679 3.960 -0.038 0.000 0.218 238 G C 1.447 176.327 174.900 -0.033 0.000 1.154 238 G CA 0.312 45.374 45.100 -0.064 0.000 0.767 238 G HN 0.345 nan 8.290 nan 0.000 0.552 239 W N 0.836 122.088 121.300 -0.080 0.000 2.381 239 W HA 0.127 4.765 4.660 -0.036 0.000 0.301 239 W C 2.539 179.014 176.519 -0.073 0.000 1.205 239 W CA 0.350 57.654 57.345 -0.068 0.000 1.285 239 W CB -0.519 28.892 29.460 -0.082 0.000 1.133 239 W HN 0.177 nan 8.180 nan 0.000 0.521 240 I N 0.420 121.072 120.570 0.137 0.000 2.361 240 I HA -0.309 3.838 4.170 -0.038 0.000 0.251 240 I C 1.865 177.993 176.117 0.017 0.000 1.133 240 I CA 1.444 62.764 61.300 0.033 0.000 1.413 240 I CB -0.341 37.629 38.000 -0.050 0.000 1.073 240 I HN -0.155 nan 8.210 nan 0.000 0.424 241 K N 0.105 120.508 120.400 0.006 0.000 2.358 241 K HA 0.286 4.584 4.320 -0.038 0.000 0.197 241 K C 0.824 177.441 176.600 0.029 0.000 1.025 241 K CA 0.545 56.836 56.287 0.007 0.000 1.104 241 K CB 1.222 33.719 32.500 -0.005 0.000 0.855 241 K HN 0.457 nan 8.250 nan 0.000 0.531 242 G N 0.855 109.685 108.800 0.051 0.000 2.198 242 G HA2 -0.031 3.907 3.960 -0.038 0.000 0.057 242 G HA3 -0.031 3.907 3.960 -0.038 0.000 0.057 242 G C -1.426 173.501 174.900 0.046 0.000 0.803 242 G CA -0.638 44.491 45.100 0.049 0.000 1.140 242 G HN -0.104 nan 8.290 nan 0.000 0.405 243 K N 1.936 122.305 120.400 -0.052 0.000 2.259 243 K HA 0.554 4.852 4.320 -0.038 0.000 0.249 243 K C -2.664 173.744 176.600 -0.320 0.000 0.942 243 K CA -1.900 54.264 56.287 -0.205 0.000 0.816 243 K CB 2.432 34.857 32.500 -0.126 0.000 1.155 243 K HN 0.301 nan 8.250 nan 0.000 0.428 244 P HA 0.096 nan 4.420 nan 0.000 0.268 244 P C 0.112 177.250 177.300 -0.270 0.000 1.541 244 P CA -0.222 62.579 63.100 -0.498 0.000 1.093 244 P CB 0.021 31.174 31.700 -0.912 0.000 1.551 245 G N 2.414 111.142 108.800 -0.120 0.000 2.491 245 G HA2 0.163 4.101 3.960 -0.038 0.000 0.242 245 G HA3 0.163 4.101 3.960 -0.038 0.000 0.242 245 G C 1.223 176.114 174.900 -0.015 0.000 1.266 245 G CA -0.192 44.877 45.100 -0.053 0.000 0.844 245 G HN 0.441 nan 8.290 nan 0.000 0.571 246 S N 1.699 117.394 115.700 -0.009 0.000 2.399 246 S HA -0.113 4.335 4.470 -0.038 0.000 0.231 246 S C 2.208 176.847 174.600 0.065 0.000 1.022 246 S CA 0.794 59.008 58.200 0.022 0.000 0.983 246 S CB -0.319 62.890 63.200 0.016 0.000 0.803 246 S HN 0.451 nan 8.310 nan 0.000 0.480 247 L N 1.358 122.618 121.223 0.062 0.000 2.046 247 L HA 0.011 4.328 4.340 -0.038 0.000 0.208 247 L C 3.015 179.972 176.870 0.144 0.000 1.077 247 L CA 1.270 56.160 54.840 0.083 0.000 0.747 247 L CB -1.283 40.806 42.059 0.050 0.000 0.896 247 L HN 0.533 nan 8.230 nan 0.000 0.432 248 G N 0.247 109.170 108.800 0.205 0.000 2.402 248 G HA2 -0.184 3.753 3.960 -0.038 0.000 0.216 248 G HA3 -0.184 3.753 3.960 -0.038 0.000 0.216 248 G C 1.596 176.681 174.900 0.308 0.000 1.162 248 G CA 0.516 45.870 45.100 0.424 0.000 0.777 248 G HN 0.241 nan 8.290 nan 0.000 0.539 249 I N 1.039 121.718 120.570 0.181 0.000 2.099 249 I HA -0.207 3.941 4.170 -0.038 0.000 0.239 249 I C 2.977 179.133 176.117 0.064 0.000 1.066 249 I CA 1.578 62.958 61.300 0.132 0.000 1.324 249 I CB -0.384 37.676 38.000 0.100 0.000 1.037 249 I HN 0.187 nan 8.210 nan 0.000 0.401 250 V N -2.870 117.097 119.914 0.089 0.000 2.667 250 V HA -0.137 3.961 4.120 -0.038 0.000 0.252 250 V C 2.285 178.347 176.094 -0.054 0.000 1.065 250 V CA 1.809 64.166 62.300 0.095 0.000 1.083 250 V CB -0.555 31.406 31.823 0.231 0.000 0.692 250 V HN 0.275 nan 8.190 nan 0.000 0.468 251 S N 1.452 117.080 115.700 -0.121 0.000 2.383 251 S HA 0.024 4.471 4.470 -0.038 0.000 0.227 251 S C 2.003 176.040 174.600 -0.939 0.000 1.026 251 S CA 1.477 59.448 58.200 -0.381 0.000 0.981 251 S CB -0.688 62.280 63.200 -0.386 0.000 0.818 251 S HN 0.818 nan 8.310 nan 0.000 0.472 252 G N 1.289 109.416 108.800 -1.122 0.000 2.402 252 G HA2 -0.001 3.936 3.960 -0.038 0.000 0.216 252 G HA3 -0.001 3.936 3.960 -0.038 0.000 0.216 252 G C 1.565 176.106 174.900 -0.598 0.000 1.162 252 G CA 0.792 45.087 45.100 -1.342 0.000 0.777 252 G HN 0.551 nan 8.290 nan 0.000 0.539 253 A N 0.936 123.525 122.820 -0.386 0.000 1.908 253 A HA 0.002 4.299 4.320 -0.038 0.000 0.218 253 A C 2.379 179.605 177.584 -0.596 0.000 1.181 253 A CA 1.363 53.157 52.037 -0.405 0.000 0.627 253 A CB -0.388 18.460 19.000 -0.254 0.000 0.818 253 A HN 0.380 nan 8.150 nan 0.000 0.445 254 I N -0.334 119.910 120.570 -0.542 0.000 2.394 254 I HA -0.246 3.902 4.170 -0.038 0.000 0.251 254 I C 2.903 178.651 176.117 -0.615 0.000 1.136 254 I CA 0.832 61.773 61.300 -0.599 0.000 1.425 254 I CB -0.317 37.409 38.000 -0.457 0.000 1.079 254 I HN 0.365 nan 8.210 nan 0.000 0.425 255 A N 1.042 123.538 122.820 -0.541 0.000 1.902 255 A HA -0.129 4.168 4.320 -0.038 0.000 0.217 255 A C 2.454 179.834 177.584 -0.340 0.000 1.181 255 A CA 1.927 53.723 52.037 -0.402 0.000 0.623 255 A CB -1.380 17.441 19.000 -0.299 0.000 0.818 255 A HN 0.445 nan 8.150 nan 0.000 0.443 256 G N -0.388 108.192 108.800 -0.367 0.000 2.408 256 G HA2 -0.111 3.826 3.960 -0.038 0.000 0.217 256 G HA3 -0.111 3.826 3.960 -0.038 0.000 0.217 256 G C 1.550 176.158 174.900 -0.487 0.000 1.150 256 G CA 0.965 45.875 45.100 -0.317 0.000 0.776 256 G HN 0.427 nan 8.290 nan 0.000 0.542 257 L N 0.543 121.286 121.223 -0.800 0.000 2.056 257 L HA -0.010 4.308 4.340 -0.038 0.000 0.207 257 L C 3.381 179.693 176.870 -0.930 0.000 1.078 257 L CA 0.980 55.075 54.840 -1.241 0.000 0.749 257 L CB -0.334 40.410 42.059 -2.191 0.000 0.901 257 L HN 0.299 nan 8.230 nan 0.000 0.433 258 A N -0.060 122.330 122.820 -0.717 0.000 1.898 258 A HA -0.121 4.176 4.320 -0.038 0.000 0.216 258 A C 2.509 179.919 177.584 -0.290 0.000 1.181 258 A CA 1.585 53.265 52.037 -0.595 0.000 0.620 258 A CB -0.639 18.003 19.000 -0.598 0.000 0.819 258 A HN 0.386 nan 8.150 nan 0.000 0.442 259 A N -0.599 122.100 122.820 -0.202 0.000 1.930 259 A HA -0.040 4.258 4.320 -0.038 0.000 0.217 259 A C 2.028 179.555 177.584 -0.095 0.000 1.175 259 A CA 1.654 53.646 52.037 -0.075 0.000 0.627 259 A CB -0.458 18.580 19.000 0.062 0.000 0.815 259 A HN 0.535 nan 8.150 nan 0.000 0.443 260 I N -0.504 119.993 120.570 -0.121 0.000 2.761 260 I HA -0.081 4.066 4.170 -0.038 0.000 0.261 260 I C 2.191 178.344 176.117 0.061 0.000 1.198 260 I CA 1.474 62.728 61.300 -0.077 0.000 1.482 260 I CB -0.431 37.482 38.000 -0.145 0.000 1.100 260 I HN 0.259 nan 8.210 nan 0.000 0.445 261 T N 2.858 117.519 114.554 0.177 0.000 2.653 261 T HA -0.118 4.210 4.350 -0.038 0.000 0.268 261 T C -0.622 174.362 174.700 0.472 0.000 1.035 261 T CA 2.295 64.684 62.100 0.482 0.000 1.154 261 T CB -1.334 67.992 68.868 0.763 0.000 0.862 261 T HN 0.369 nan 8.240 nan 0.000 0.441 262 P HA 0.175 nan 4.420 nan 0.000 0.229 262 P C 0.672 178.180 177.300 0.346 0.000 1.160 262 P CA 0.931 64.253 63.100 0.370 0.000 0.777 262 P CB 0.045 31.899 31.700 0.257 0.000 0.814 263 A N -0.572 122.364 122.820 0.192 0.000 2.382 263 A HA 0.533 4.831 4.320 -0.038 0.000 0.228 263 A C 2.189 179.680 177.584 -0.155 0.000 1.217 263 A CA 0.634 52.736 52.037 0.108 0.000 0.923 263 A CB -0.705 18.311 19.000 0.027 0.000 0.979 263 A HN 0.096 nan 8.150 nan 0.000 0.515 264 A N 0.154 122.884 122.820 -0.151 0.000 1.954 264 A HA -0.086 4.212 4.320 -0.038 0.000 0.222 264 A C 2.023 179.110 177.584 -0.827 0.000 1.199 264 A CA 2.089 53.931 52.037 -0.326 0.000 0.657 264 A CB -0.976 18.019 19.000 -0.008 0.000 0.823 264 A HN 0.965 nan 8.150 nan 0.000 0.463 265 G N -3.476 104.219 108.800 -1.843 0.000 3.337 265 G HA2 0.393 4.331 3.960 -0.038 0.000 0.246 265 G HA3 0.393 4.331 3.960 -0.038 0.000 0.246 265 G C 0.723 175.001 174.900 -1.037 0.000 1.131 265 G CA 0.275 44.300 45.100 -1.790 0.000 0.773 265 G HN 0.495 nan 8.290 nan 0.000 0.544 266 F N -0.260 119.486 119.950 -0.339 0.000 2.778 266 F HA 0.265 4.772 4.527 -0.035 0.000 0.314 266 F C 0.984 176.682 175.800 -0.171 0.000 1.073 266 F CA -0.506 57.389 58.000 -0.174 0.000 1.218 266 F CB 0.682 39.611 39.000 -0.119 0.000 1.037 266 F HN 0.019 nan 8.300 nan 0.000 0.594 267 V N -0.918 118.980 119.914 -0.026 0.000 3.093 267 V HA 0.587 4.684 4.120 -0.038 0.000 0.320 267 V C -0.688 175.365 176.094 -0.068 0.000 1.093 267 V CA -0.983 61.287 62.300 -0.050 0.000 1.016 267 V CB 1.491 33.301 31.823 -0.022 0.000 1.096 267 V HN 0.128 nan 8.190 nan 0.000 0.452 268 D N 0.320 120.698 120.400 -0.037 0.000 2.478 268 D HA 0.359 4.976 4.640 -0.038 0.000 0.263 268 D C 0.913 177.212 176.300 -0.001 0.000 1.153 268 D CA -0.140 53.848 54.000 -0.019 0.000 1.038 268 D CB 1.381 42.187 40.800 0.010 0.000 1.120 268 D HN 0.347 nan 8.370 nan 0.000 0.564 269 V N 0.115 120.031 119.914 0.002 0.000 2.392 269 V HA -0.269 3.828 4.120 -0.038 0.000 0.249 269 V C 1.979 178.088 176.094 0.024 0.000 1.059 269 V CA 1.999 64.302 62.300 0.006 0.000 1.051 269 V CB -0.608 31.218 31.823 0.006 0.000 0.658 269 V HN 0.557 nan 8.190 nan 0.000 0.455 270 K N -0.243 120.183 120.400 0.043 0.000 2.057 270 K HA -0.068 4.229 4.320 -0.038 0.000 0.207 270 K C 2.143 178.789 176.600 0.075 0.000 1.049 270 K CA 1.366 57.688 56.287 0.059 0.000 0.931 270 K CB -0.684 31.860 32.500 0.073 0.000 0.714 270 K HN 0.609 nan 8.250 nan 0.000 0.440 271 G N 1.041 109.892 108.800 0.085 0.000 2.408 271 G HA2 -0.230 3.708 3.960 -0.038 0.000 0.217 271 G HA3 -0.230 3.708 3.960 -0.038 0.000 0.217 271 G C 1.606 176.545 174.900 0.065 0.000 1.150 271 G CA 0.841 45.998 45.100 0.094 0.000 0.776 271 G HN 0.337 nan 8.290 nan 0.000 0.542 272 A N 0.772 123.610 122.820 0.031 0.000 1.933 272 A HA 0.052 4.349 4.320 -0.038 0.000 0.218 272 A C 2.373 179.979 177.584 0.037 0.000 1.175 272 A CA 1.182 53.225 52.037 0.010 0.000 0.628 272 A CB -0.318 18.670 19.000 -0.020 0.000 0.814 272 A HN 0.385 nan 8.150 nan 0.000 0.444 273 I N -0.567 120.031 120.570 0.046 0.000 2.252 273 I HA -0.202 3.945 4.170 -0.038 0.000 0.245 273 I C 2.339 178.513 176.117 0.095 0.000 1.102 273 I CA 1.050 62.383 61.300 0.054 0.000 1.385 273 I CB -0.336 37.688 38.000 0.040 0.000 1.064 273 I HN 0.153 nan 8.210 nan 0.000 0.414 274 V N 1.236 121.223 119.914 0.122 0.000 2.295 274 V HA -0.290 3.808 4.120 -0.038 0.000 0.246 274 V C 2.344 178.617 176.094 0.299 0.000 1.049 274 V CA 1.893 64.301 62.300 0.181 0.000 1.024 274 V CB -0.417 31.526 31.823 0.200 0.000 0.648 274 V HN 0.318 nan 8.190 nan 0.000 0.447 275 I N 0.707 121.461 120.570 0.306 0.000 2.151 275 I HA -0.234 3.914 4.170 -0.038 0.000 0.243 275 I C 2.579 178.949 176.117 0.421 0.000 1.080 275 I CA 1.955 63.515 61.300 0.432 0.000 1.339 275 I CB -0.942 37.109 38.000 0.084 0.000 1.039 275 I HN 0.436 nan 8.210 nan 0.000 0.409 276 G N 0.469 109.383 108.800 0.191 0.000 2.408 276 G HA2 -0.198 3.740 3.960 -0.038 0.000 0.217 276 G HA3 -0.198 3.740 3.960 -0.038 0.000 0.217 276 G C 1.745 176.728 174.900 0.139 0.000 1.150 276 G CA 0.274 45.446 45.100 0.120 0.000 0.776 276 G HN 0.292 nan 8.290 nan 0.000 0.542 277 L N 0.412 121.716 121.223 0.136 0.000 2.017 277 L HA -0.081 4.237 4.340 -0.038 0.000 0.208 277 L C 2.967 179.864 176.870 0.045 0.000 1.073 277 L CA 1.077 55.979 54.840 0.103 0.000 0.745 277 L CB -0.209 41.902 42.059 0.086 0.000 0.894 277 L HN 0.144 nan 8.230 nan 0.000 0.432 278 V N 0.010 119.919 119.914 -0.008 0.000 2.358 278 V HA -0.255 3.842 4.120 -0.038 0.000 0.246 278 V C 2.768 178.681 176.094 -0.301 0.000 1.047 278 V CA 1.552 63.675 62.300 -0.296 0.000 1.035 278 V CB -0.981 30.376 31.823 -0.777 0.000 0.658 278 V HN 0.562 nan 8.190 nan 0.000 0.452 279 A N 0.784 123.572 122.820 -0.054 0.000 1.883 279 A HA -0.141 4.156 4.320 -0.038 0.000 0.217 279 A C 2.454 180.121 177.584 0.138 0.000 1.186 279 A CA 2.131 54.228 52.037 0.100 0.000 0.624 279 A CB -1.364 17.790 19.000 0.256 0.000 0.822 279 A HN 0.522 nan 8.150 nan 0.000 0.444 280 G N -0.024 108.891 108.800 0.192 0.000 2.446 280 G HA2 -0.231 3.707 3.960 -0.038 0.000 0.217 280 G HA3 -0.231 3.707 3.960 -0.038 0.000 0.217 280 G C 1.546 176.652 174.900 0.343 0.000 1.168 280 G CA 1.238 46.589 45.100 0.418 0.000 0.771 280 G HN 0.494 nan 8.290 nan 0.000 0.551 281 I N 0.923 121.552 120.570 0.099 0.000 2.133 281 I HA -0.170 3.977 4.170 -0.038 0.000 0.238 281 I C 3.024 179.148 176.117 0.012 0.000 1.074 281 I CA 1.410 62.706 61.300 -0.007 0.000 1.342 281 I CB -0.536 37.420 38.000 -0.074 0.000 1.053 281 I HN 0.188 nan 8.210 nan 0.000 0.404 282 V N -1.507 118.378 119.914 -0.048 0.000 2.407 282 V HA -0.272 3.826 4.120 -0.038 0.000 0.248 282 V C 2.417 178.528 176.094 0.029 0.000 1.055 282 V CA 1.661 63.928 62.300 -0.053 0.000 1.049 282 V CB -1.441 30.290 31.823 -0.152 0.000 0.662 282 V HN 0.509 nan 8.190 nan 0.000 0.455 283 C N -0.522 118.851 119.300 0.120 0.000 2.440 283 C HA -0.036 4.402 4.460 -0.038 0.000 0.278 283 C C 2.581 177.748 174.990 0.296 0.000 1.295 283 C CA 1.247 60.378 59.018 0.188 0.000 1.738 283 C CB -1.310 26.585 27.740 0.258 0.000 1.987 283 C HN 0.729 nan 8.230 nan 0.000 0.492 284 Y N 1.423 121.806 120.300 0.140 0.000 2.200 284 Y HA -0.103 4.423 4.550 -0.039 0.000 0.290 284 Y C 2.230 178.053 175.900 -0.128 0.000 1.137 284 Y CA 1.446 59.373 58.100 -0.288 0.000 1.163 284 Y CB -0.434 37.547 38.460 -0.799 0.000 0.988 284 Y HN 0.222 nan 8.280 nan 0.000 0.518 285 L N -0.673 120.637 121.223 0.145 0.000 2.046 285 L HA -0.241 4.076 4.340 -0.038 0.000 0.208 285 L C 2.751 179.704 176.870 0.138 0.000 1.077 285 L CA 1.172 56.088 54.840 0.127 0.000 0.747 285 L CB -1.032 41.065 42.059 0.063 0.000 0.896 285 L HN 0.310 nan 8.230 nan 0.000 0.432 286 A N -0.192 122.688 122.820 0.100 0.000 1.902 286 A HA -0.287 4.010 4.320 -0.038 0.000 0.217 286 A C 2.350 180.123 177.584 0.315 0.000 1.181 286 A CA 2.055 54.189 52.037 0.162 0.000 0.623 286 A CB -0.546 18.329 19.000 -0.209 0.000 0.818 286 A HN 0.442 nan 8.150 nan 0.000 0.443 287 M N -0.594 119.092 119.600 0.143 0.000 2.067 287 M HA -0.199 4.258 4.480 -0.038 0.000 0.260 287 M C 1.448 177.801 176.300 0.088 0.000 1.069 287 M CA 2.455 57.829 55.300 0.123 0.000 1.117 287 M CB -0.381 32.210 32.600 -0.015 0.000 1.334 287 M HN 0.315 nan 8.290 nan 0.000 0.407 288 D N -0.041 120.356 120.400 -0.005 0.000 2.123 288 D HA -0.188 4.429 4.640 -0.038 0.000 0.196 288 D C 1.687 178.078 176.300 0.151 0.000 0.992 288 D CA 1.402 55.425 54.000 0.039 0.000 0.833 288 D CB -0.473 40.368 40.800 0.070 0.000 0.954 288 D HN 0.483 nan 8.370 nan 0.000 0.455 289 F N 1.626 121.633 119.950 0.094 0.000 2.146 289 F HA -0.182 4.322 4.527 -0.038 0.000 0.298 289 F C 2.277 178.142 175.800 0.109 0.000 1.096 289 F CA 1.422 59.492 58.000 0.115 0.000 1.275 289 F CB 0.068 39.167 39.000 0.166 0.000 1.008 289 F HN -0.110 nan 8.300 nan 0.000 0.480 290 R N 0.650 121.254 120.500 0.173 0.000 2.189 290 R HA -0.061 4.256 4.340 -0.038 0.000 0.223 290 R C 1.747 178.024 176.300 -0.037 0.000 1.092 290 R CA 1.986 58.071 56.100 -0.025 0.000 0.989 290 R CB -1.413 28.961 30.300 0.123 0.000 0.876 290 R HN 0.420 nan 8.270 nan 0.000 0.457 291 I N 0.820 121.406 120.570 0.025 0.000 2.286 291 I HA -0.144 4.003 4.170 -0.038 0.000 0.245 291 I C 2.574 178.664 176.117 -0.044 0.000 1.104 291 I CA 1.302 62.620 61.300 0.031 0.000 1.397 291 I CB -0.320 37.695 38.000 0.024 0.000 1.072 291 I HN 0.276 nan 8.210 nan 0.000 0.417 292 K N 1.332 121.674 120.400 -0.096 0.000 2.063 292 K HA -0.192 4.106 4.320 -0.038 0.000 0.208 292 K C 1.713 178.203 176.600 -0.182 0.000 1.048 292 K CA 1.347 57.558 56.287 -0.127 0.000 0.928 292 K CB 0.124 32.547 32.500 -0.129 0.000 0.713 292 K HN 0.015 nan 8.250 nan 0.000 0.442 293 K N 1.207 121.419 120.400 -0.313 0.000 2.525 293 K HA -0.021 4.276 4.320 -0.038 0.000 0.192 293 K C 0.014 176.542 176.600 -0.119 0.000 1.029 293 K CA 0.456 56.572 56.287 -0.285 0.000 1.029 293 K CB 0.005 32.223 32.500 -0.469 0.000 0.814 293 K HN 0.230 nan 8.250 nan 0.000 0.503 294 K N 0.403 120.783 120.400 -0.034 0.000 3.069 294 K HA -0.176 4.121 4.320 -0.038 0.000 0.267 294 K C -0.427 176.293 176.600 0.200 0.000 1.082 294 K CA 0.402 56.767 56.287 0.130 0.000 0.782 294 K CB -1.562 30.986 32.500 0.079 0.000 1.230 294 K HN 0.212 nan 8.250 nan 0.000 0.488 295 I N 0.914 121.521 120.570 0.061 0.000 2.325 295 I HA 0.031 4.179 4.170 -0.038 0.000 0.291 295 I C 0.803 176.823 176.117 -0.161 0.000 1.019 295 I CA -0.406 60.855 61.300 -0.064 0.000 1.302 295 I CB 0.906 38.822 38.000 -0.140 0.000 1.401 295 I HN 0.016 nan 8.210 nan 0.000 0.485 296 D N 6.447 126.569 120.400 -0.462 0.000 2.845 296 D HA -0.036 4.581 4.640 -0.038 0.000 0.235 296 D C 0.334 176.396 176.300 -0.396 0.000 1.158 296 D CA 0.123 53.618 54.000 -0.840 0.000 0.990 296 D CB 0.171 40.215 40.800 -1.260 0.000 1.094 296 D HN 0.319 nan 8.370 nan 0.000 0.486 297 E N 1.106 121.181 120.200 -0.207 0.000 2.122 297 E HA 0.074 4.401 4.350 -0.038 0.000 0.288 297 E C 0.756 177.310 176.600 -0.076 0.000 1.260 297 E CA -0.094 56.245 56.400 -0.101 0.000 1.344 297 E CB -0.008 29.683 29.700 -0.015 0.000 1.337 297 E HN 0.205 nan 8.360 nan 0.000 0.484 298 S N 1.830 117.434 115.700 -0.159 0.000 2.445 298 S HA -0.256 4.192 4.470 -0.038 0.000 0.293 298 S C 1.482 176.037 174.600 -0.075 0.000 1.163 298 S CA 1.755 59.876 58.200 -0.132 0.000 1.287 298 S CB -0.225 62.867 63.200 -0.180 0.000 1.234 298 S HN 0.600 nan 8.310 nan 0.000 0.446 299 L N 1.204 122.345 121.223 -0.137 0.000 2.791 299 L HA 0.258 4.575 4.340 -0.038 0.000 0.239 299 L C -0.334 176.588 176.870 0.087 0.000 1.203 299 L CA -0.115 54.668 54.840 -0.095 0.000 1.002 299 L CB -0.359 41.455 42.059 -0.409 0.000 1.295 299 L HN 0.167 nan 8.230 nan 0.000 0.504 300 D N 0.811 121.282 120.400 0.118 0.000 2.708 300 D HA -0.230 4.387 4.640 -0.038 0.000 0.236 300 D C 1.393 177.861 176.300 0.280 0.000 1.146 300 D CA 0.873 55.001 54.000 0.214 0.000 0.662 300 D CB -0.243 40.682 40.800 0.209 0.000 1.059 300 D HN 0.522 nan 8.370 nan 0.000 0.428 301 A N -0.896 122.099 122.820 0.291 0.000 1.930 301 A HA -0.130 4.167 4.320 -0.038 0.000 0.217 301 A C 2.031 179.831 177.584 0.360 0.000 1.175 301 A CA 1.703 53.981 52.037 0.401 0.000 0.627 301 A CB -0.518 18.637 19.000 0.257 0.000 0.815 301 A HN 0.542 nan 8.150 nan 0.000 0.443 302 W N 0.597 121.964 121.300 0.111 0.000 2.381 302 W HA -0.056 4.582 4.660 -0.037 0.000 0.321 302 W C 2.478 179.011 176.519 0.023 0.000 1.196 302 W CA 2.183 59.529 57.345 0.003 0.000 1.304 302 W CB -0.543 28.863 29.460 -0.091 0.000 1.166 302 W HN 0.305 nan 8.180 nan 0.000 0.473 303 A N 0.490 123.252 122.820 -0.096 0.000 1.940 303 A HA -0.191 4.106 4.320 -0.038 0.000 0.219 303 A C 1.956 179.404 177.584 -0.226 0.000 1.176 303 A CA 2.250 54.069 52.037 -0.363 0.000 0.631 303 A CB -0.859 18.183 19.000 0.069 0.000 0.814 303 A HN 0.357 nan 8.150 nan 0.000 0.446 304 I N -1.394 119.132 120.570 -0.074 0.000 2.270 304 I HA -0.060 4.087 4.170 -0.038 0.000 0.239 304 I C 2.339 178.316 176.117 -0.233 0.000 1.080 304 I CA 1.260 62.465 61.300 -0.159 0.000 1.383 304 I CB -1.763 36.114 38.000 -0.204 0.000 1.097 304 I HN 0.407 nan 8.210 nan 0.000 0.420 305 H N 0.416 119.519 119.070 0.055 0.000 2.355 305 H HA 0.069 4.601 4.556 -0.040 0.000 0.303 305 H C 2.237 177.672 175.328 0.177 0.000 1.061 305 H CA 1.357 57.502 56.048 0.161 0.000 1.368 305 H CB -0.336 29.603 29.762 0.296 0.000 1.412 305 H HN 0.283 nan 8.280 nan 0.000 0.523 306 G N 2.157 111.073 108.800 0.193 0.000 2.511 306 G HA2 -0.207 3.730 3.960 -0.038 0.000 0.216 306 G HA3 -0.207 3.730 3.960 -0.038 0.000 0.216 306 G C 1.646 176.626 174.900 0.133 0.000 1.218 306 G CA 0.847 46.044 45.100 0.161 0.000 0.788 306 G HN 0.162 nan 8.290 nan 0.000 0.560 307 I N 1.894 122.312 120.570 -0.255 0.000 2.315 307 I HA -0.046 4.101 4.170 -0.038 0.000 0.248 307 I C 3.057 179.219 176.117 0.074 0.000 1.117 307 I CA 1.246 62.473 61.300 -0.121 0.000 1.404 307 I CB -1.684 36.096 38.000 -0.368 0.000 1.071 307 I HN 0.246 nan 8.210 nan 0.000 0.419 308 G N 0.799 109.619 108.800 0.034 0.000 2.418 308 G HA2 -0.177 3.761 3.960 -0.038 0.000 0.217 308 G HA3 -0.177 3.761 3.960 -0.038 0.000 0.217 308 G C 1.744 176.728 174.900 0.140 0.000 1.158 308 G CA 0.845 45.996 45.100 0.085 0.000 0.771 308 G HN 0.472 nan 8.290 nan 0.000 0.545 309 G N 0.490 109.397 108.800 0.179 0.000 2.422 309 G HA2 -0.096 3.841 3.960 -0.038 0.000 0.218 309 G HA3 -0.096 3.841 3.960 -0.038 0.000 0.218 309 G C 1.725 176.758 174.900 0.222 0.000 1.140 309 G CA 0.717 45.966 45.100 0.248 0.000 0.775 309 G HN 0.425 nan 8.290 nan 0.000 0.545 310 L N -0.408 120.972 121.223 0.260 0.000 1.994 310 L HA 0.008 4.325 4.340 -0.038 0.000 0.208 310 L C 2.601 179.608 176.870 0.228 0.000 1.071 310 L CA 1.764 56.746 54.840 0.237 0.000 0.745 310 L CB -0.323 41.913 42.059 0.295 0.000 0.892 310 L HN 0.548 nan 8.230 nan 0.000 0.431 311 W N 0.691 122.038 121.300 0.080 0.000 2.333 311 W HA -0.196 4.440 4.660 -0.039 0.000 0.316 311 W C 1.842 178.399 176.519 0.062 0.000 1.215 311 W CA 1.368 58.747 57.345 0.058 0.000 1.278 311 W CB -0.624 28.858 29.460 0.037 0.000 1.154 311 W HN 0.298 nan 8.180 nan 0.000 0.486 312 G N 0.520 109.096 108.800 -0.372 0.000 2.442 312 G HA2 -0.285 3.652 3.960 -0.038 0.000 0.219 312 G HA3 -0.285 3.652 3.960 -0.038 0.000 0.219 312 G C 1.572 176.302 174.900 -0.284 0.000 1.141 312 G CA 1.333 46.127 45.100 -0.510 0.000 0.763 312 G HN 0.364 nan 8.290 nan 0.000 0.554 313 S N -0.274 115.370 115.700 -0.093 0.000 2.383 313 S HA -0.063 4.385 4.470 -0.038 0.000 0.227 313 S C 2.457 177.008 174.600 -0.080 0.000 1.026 313 S CA 0.998 59.181 58.200 -0.029 0.000 0.981 313 S CB -0.072 63.148 63.200 0.034 0.000 0.818 313 S HN 0.196 nan 8.310 nan 0.000 0.472 314 V N 1.837 121.692 119.914 -0.097 0.000 2.379 314 V HA -0.077 4.021 4.120 -0.038 0.000 0.245 314 V C 2.604 178.594 176.094 -0.174 0.000 1.044 314 V CA 1.427 63.687 62.300 -0.068 0.000 1.036 314 V CB -1.101 30.760 31.823 0.063 0.000 0.664 314 V HN 0.513 nan 8.190 nan 0.000 0.453 315 A N 0.014 122.550 122.820 -0.473 0.000 2.024 315 A HA -0.175 4.122 4.320 -0.038 0.000 0.220 315 A C 2.374 179.809 177.584 -0.247 0.000 1.164 315 A CA 1.995 53.684 52.037 -0.579 0.000 0.643 315 A CB -0.657 17.618 19.000 -1.209 0.000 0.806 315 A HN 0.355 nan 8.150 nan 0.000 0.451 316 V N -0.148 119.659 119.914 -0.179 0.000 2.332 316 V HA -0.230 3.867 4.120 -0.038 0.000 0.248 316 V C 2.750 178.800 176.094 -0.072 0.000 1.055 316 V CA 2.037 64.293 62.300 -0.074 0.000 1.038 316 V CB -1.408 30.395 31.823 -0.033 0.000 0.651 316 V HN 0.621 nan 8.190 nan 0.000 0.450 317 G N -0.859 107.898 108.800 -0.072 0.000 2.509 317 G HA2 -0.120 3.818 3.960 -0.038 0.000 0.218 317 G HA3 -0.120 3.818 3.960 -0.038 0.000 0.218 317 G C 1.436 176.345 174.900 0.014 0.000 1.124 317 G CA 0.724 45.801 45.100 -0.038 0.000 0.776 317 G HN 0.543 nan 8.290 nan 0.000 0.547 318 I N -0.804 119.780 120.570 0.024 0.000 2.810 318 I HA 0.182 4.329 4.170 -0.038 0.000 0.262 318 I C 1.946 178.156 176.117 0.156 0.000 1.131 318 I CA 0.462 61.811 61.300 0.082 0.000 1.453 318 I CB 0.170 38.222 38.000 0.087 0.000 1.161 318 I HN 0.035 nan 8.210 nan 0.000 0.444 319 L N 0.767 122.068 121.223 0.130 0.000 2.693 319 L HA 0.384 4.701 4.340 -0.038 0.000 0.235 319 L C 1.132 178.066 176.870 0.107 0.000 1.127 319 L CA -0.406 54.568 54.840 0.223 0.000 0.914 319 L CB -0.069 42.074 42.059 0.141 0.000 1.193 319 L HN 0.025 nan 8.230 nan 0.000 0.502 320 A N 1.634 124.463 122.820 0.016 0.000 2.580 320 A HA -0.039 4.258 4.320 -0.038 0.000 0.244 320 A C 0.202 177.537 177.584 -0.415 0.000 1.045 320 A CA 0.403 52.385 52.037 -0.092 0.000 0.761 320 A CB -0.263 18.689 19.000 -0.080 0.000 0.962 320 A HN 0.328 nan 8.150 nan 0.000 0.512 321 N N 4.247 122.625 118.700 -0.537 0.000 2.469 321 N HA 0.281 4.998 4.740 -0.038 0.000 0.253 321 N C -1.681 173.572 175.510 -0.429 0.000 0.970 321 N CA -2.316 50.141 53.050 -0.988 0.000 0.940 321 N CB 1.687 39.722 38.487 -0.752 0.000 1.128 321 N HN 0.288 nan 8.380 nan 0.000 0.503 322 P HA -0.144 nan 4.420 nan 0.000 0.219 322 P C 0.538 177.781 177.300 -0.095 0.000 1.146 322 P CA 1.222 64.241 63.100 -0.135 0.000 0.808 322 P CB 0.574 32.228 31.700 -0.076 0.000 0.779 323 E N -0.589 119.545 120.200 -0.110 0.000 2.347 323 E HA -0.047 4.281 4.350 -0.038 0.000 0.196 323 E C 1.900 178.468 176.600 -0.053 0.000 1.008 323 E CA 0.471 56.838 56.400 -0.055 0.000 0.852 323 E CB -0.053 29.631 29.700 -0.025 0.000 0.783 323 E HN 0.152 nan 8.360 nan 0.000 0.505 324 V N 0.960 120.828 119.914 -0.076 0.000 2.341 324 V HA -0.060 4.037 4.120 -0.038 0.000 0.240 324 V C 1.247 177.338 176.094 -0.004 0.000 1.035 324 V CA 1.130 63.400 62.300 -0.050 0.000 1.033 324 V CB 0.003 31.783 31.823 -0.071 0.000 0.678 324 V HN 0.154 nan 8.190 nan 0.000 0.464 325 N N -1.155 117.575 118.700 0.051 0.000 2.598 325 N HA 0.271 4.989 4.740 -0.038 0.000 0.295 325 N C 0.761 176.339 175.510 0.115 0.000 1.729 325 N CA 0.753 53.886 53.050 0.139 0.000 0.877 325 N CB 0.856 39.525 38.487 0.304 0.000 1.405 325 N HN 0.395 nan 8.380 nan 0.000 0.491 326 G N 0.283 109.076 108.800 -0.012 0.000 2.855 326 G HA2 -0.377 3.560 3.960 -0.038 0.000 0.231 326 G HA3 -0.377 3.560 3.960 -0.038 0.000 0.231 326 G C 0.136 174.936 174.900 -0.166 0.000 1.242 326 G CA 0.678 45.703 45.100 -0.125 0.000 0.789 326 G HN 0.435 nan 8.290 nan 0.000 0.517 327 Y N 2.019 122.281 120.300 -0.063 0.000 2.497 327 Y HA 0.435 4.962 4.550 -0.038 0.000 0.334 327 Y C 0.886 176.696 175.900 -0.150 0.000 1.199 327 Y CA 0.449 58.464 58.100 -0.140 0.000 1.425 327 Y CB 0.908 39.183 38.460 -0.307 0.000 1.291 327 Y HN 0.665 nan 8.280 nan 0.000 0.562 328 A N 2.020 124.867 122.820 0.044 0.000 2.386 328 A HA 0.782 5.080 4.320 -0.038 0.000 0.311 328 A C 0.031 177.657 177.584 0.069 0.000 1.068 328 A CA -0.109 51.936 52.037 0.012 0.000 0.743 328 A CB 0.936 19.972 19.000 0.061 0.000 1.258 328 A HN 0.847 nan 8.150 nan 0.000 0.429 329 G N -0.353 108.527 108.800 0.134 0.000 2.613 329 G HA2 0.481 4.418 3.960 -0.038 0.000 0.303 329 G HA3 0.481 4.418 3.960 -0.038 0.000 0.303 329 G C 0.779 175.791 174.900 0.186 0.000 1.312 329 G CA -0.144 45.043 45.100 0.145 0.000 1.036 329 G HN 1.035 nan 8.290 nan 0.000 0.513 330 L N -0.213 121.082 121.223 0.121 0.000 1.978 330 L HA -0.121 4.196 4.340 -0.038 0.000 0.218 330 L C 2.637 179.548 176.870 0.068 0.000 1.075 330 L CA 1.827 56.717 54.840 0.083 0.000 0.767 330 L CB -0.603 41.492 42.059 0.060 0.000 0.890 330 L HN 0.483 nan 8.230 nan 0.000 0.434 331 L N -1.512 119.745 121.223 0.058 0.000 2.549 331 L HA -0.167 4.150 4.340 -0.038 0.000 0.230 331 L C 0.935 177.614 176.870 -0.318 0.000 1.162 331 L CA 0.654 55.425 54.840 -0.116 0.000 0.834 331 L CB -0.524 41.439 42.059 -0.161 0.000 0.947 331 L HN 0.242 nan 8.230 nan 0.000 0.452 332 F N -0.612 119.348 119.950 0.017 0.000 2.772 332 F HA 0.347 4.852 4.527 -0.037 0.000 0.302 332 F C 1.509 177.316 175.800 0.011 0.000 1.136 332 F CA 0.180 58.189 58.000 0.015 0.000 1.322 332 F CB 0.501 39.511 39.000 0.018 0.000 0.967 332 F HN 0.068 nan 8.300 nan 0.000 0.513 333 G N 0.944 109.798 108.800 0.090 0.000 2.179 333 G HA2 -0.340 3.598 3.960 -0.038 0.000 0.260 333 G HA3 -0.340 3.598 3.960 -0.038 0.000 0.260 333 G C 0.138 175.076 174.900 0.063 0.000 0.977 333 G CA 0.015 45.151 45.100 0.062 0.000 0.641 333 G HN 0.507 nan 8.290 nan 0.000 0.533 334 N N 0.531 119.281 118.700 0.083 0.000 2.564 334 N HA 0.497 5.215 4.740 -0.038 0.000 0.248 334 N C -1.598 173.940 175.510 0.048 0.000 0.986 334 N CA -1.906 51.180 53.050 0.060 0.000 0.921 334 N CB 1.635 40.159 38.487 0.063 0.000 1.136 334 N HN -0.038 nan 8.380 nan 0.000 0.509 335 P HA -0.054 nan 4.420 nan 0.000 0.219 335 P C 0.845 178.157 177.300 0.019 0.000 1.150 335 P CA 0.917 64.033 63.100 0.027 0.000 0.814 335 P CB 0.412 32.125 31.700 0.021 0.000 0.787 336 Q N -0.608 119.202 119.800 0.017 0.000 2.096 336 Q HA -0.172 4.146 4.340 -0.038 0.000 0.204 336 Q C 2.034 178.033 176.000 -0.002 0.000 0.982 336 Q CA 1.225 57.033 55.803 0.008 0.000 0.850 336 Q CB -1.406 27.338 28.738 0.010 0.000 0.901 336 Q HN 0.147 nan 8.270 nan 0.000 0.422 337 L N 0.083 121.306 121.223 -0.000 0.000 2.042 337 L HA -0.157 4.161 4.340 -0.038 0.000 0.210 337 L C 1.899 178.748 176.870 -0.035 0.000 1.076 337 L CA 1.590 56.414 54.840 -0.027 0.000 0.749 337 L CB -0.651 41.392 42.059 -0.026 0.000 0.893 337 L HN 0.344 nan 8.230 nan 0.000 0.432 338 L N -1.535 119.682 121.223 -0.010 0.000 2.042 338 L HA -0.222 4.096 4.340 -0.038 0.000 0.210 338 L C 2.391 179.255 176.870 -0.010 0.000 1.076 338 L CA 1.599 56.436 54.840 -0.005 0.000 0.749 338 L CB -0.233 41.837 42.059 0.018 0.000 0.893 338 L HN 0.146 nan 8.230 nan 0.000 0.432 339 V N -0.844 119.066 119.914 -0.007 0.000 2.407 339 V HA -0.254 3.843 4.120 -0.038 0.000 0.248 339 V C 2.600 178.677 176.094 -0.027 0.000 1.055 339 V CA 1.853 64.148 62.300 -0.008 0.000 1.049 339 V CB -0.241 31.581 31.823 -0.001 0.000 0.662 339 V HN 0.413 nan 8.190 nan 0.000 0.455 340 S N -0.797 114.877 115.700 -0.044 0.000 2.368 340 S HA -0.209 4.238 4.470 -0.038 0.000 0.225 340 S C 2.037 176.578 174.600 -0.099 0.000 1.030 340 S CA 1.151 59.304 58.200 -0.077 0.000 0.999 340 S CB -0.273 62.875 63.200 -0.088 0.000 0.844 340 S HN 0.549 nan 8.310 nan 0.000 0.459 341 Q N 1.021 120.772 119.800 -0.082 0.000 2.079 341 Q HA 0.057 4.374 4.340 -0.038 0.000 0.200 341 Q C 2.303 178.268 176.000 -0.058 0.000 0.974 341 Q CA 0.995 56.750 55.803 -0.080 0.000 0.840 341 Q CB -0.735 27.963 28.738 -0.066 0.000 0.898 341 Q HN 0.495 nan 8.270 nan 0.000 0.430 342 L N 0.064 121.268 121.223 -0.031 0.000 2.046 342 L HA -0.184 4.134 4.340 -0.038 0.000 0.208 342 L C 2.426 179.284 176.870 -0.019 0.000 1.077 342 L CA 0.924 55.759 54.840 -0.008 0.000 0.747 342 L CB -0.491 41.575 42.059 0.010 0.000 0.896 342 L HN 0.170 nan 8.230 nan 0.000 0.432 343 I N -0.153 120.396 120.570 -0.035 0.000 2.142 343 I HA -0.301 3.847 4.170 -0.038 0.000 0.240 343 I C 2.837 178.904 176.117 -0.084 0.000 1.078 343 I CA 1.272 62.552 61.300 -0.034 0.000 1.343 343 I CB -0.487 37.491 38.000 -0.038 0.000 1.046 343 I HN 0.207 nan 8.210 nan 0.000 0.405 344 A N 0.352 123.075 122.820 -0.162 0.000 1.908 344 A HA -0.164 4.133 4.320 -0.038 0.000 0.218 344 A C 2.431 179.920 177.584 -0.158 0.000 1.181 344 A CA 1.884 53.779 52.037 -0.238 0.000 0.627 344 A CB -0.998 17.849 19.000 -0.254 0.000 0.818 344 A HN 0.253 nan 8.150 nan 0.000 0.445 345 V N -0.274 119.583 119.914 -0.094 0.000 2.358 345 V HA -0.217 3.881 4.120 -0.038 0.000 0.246 345 V C 3.060 179.128 176.094 -0.042 0.000 1.047 345 V CA 1.880 64.147 62.300 -0.056 0.000 1.035 345 V CB -1.190 30.626 31.823 -0.010 0.000 0.658 345 V HN 0.627 nan 8.190 nan 0.000 0.452 346 A N -0.308 122.503 122.820 -0.015 0.000 1.877 346 A HA -0.214 4.083 4.320 -0.038 0.000 0.216 346 A C 2.490 180.103 177.584 0.047 0.000 1.186 346 A CA 2.371 54.418 52.037 0.016 0.000 0.620 346 A CB -0.742 18.279 19.000 0.035 0.000 0.822 346 A HN 0.517 nan 8.150 nan 0.000 0.443 347 S N -0.189 115.544 115.700 0.056 0.000 2.348 347 S HA -0.172 4.276 4.470 -0.038 0.000 0.221 347 S C 2.280 176.978 174.600 0.164 0.000 1.033 347 S CA 2.114 60.401 58.200 0.144 0.000 1.010 347 S CB -0.864 62.434 63.200 0.164 0.000 0.891 347 S HN 0.896 nan 8.310 nan 0.000 0.442 348 T N 0.196 114.729 114.554 -0.034 0.000 2.821 348 T HA -0.090 4.238 4.350 -0.038 0.000 0.267 348 T C 1.837 176.623 174.700 0.144 0.000 1.046 348 T CA 1.780 63.765 62.100 -0.192 0.000 1.139 348 T CB -1.050 67.487 68.868 -0.552 0.000 0.871 348 T HN 0.304 nan 8.240 nan 0.000 0.454 349 T N 2.107 116.657 114.554 -0.007 0.000 2.737 349 T HA 0.132 4.459 4.350 -0.038 0.000 0.265 349 T C 2.500 177.210 174.700 0.017 0.000 1.038 349 T CA 1.282 63.246 62.100 -0.226 0.000 1.144 349 T CB -0.808 67.777 68.868 -0.472 0.000 0.866 349 T HN 0.596 nan 8.240 nan 0.000 0.434 350 A N 0.295 123.200 122.820 0.141 0.000 1.873 350 A HA -0.067 4.231 4.320 -0.038 0.000 0.215 350 A C 2.103 179.915 177.584 0.381 0.000 1.186 350 A CA 1.455 53.645 52.037 0.255 0.000 0.616 350 A CB -1.067 18.059 19.000 0.209 0.000 0.823 350 A HN 0.591 nan 8.150 nan 0.000 0.442 351 Y N 0.487 120.979 120.300 0.321 0.000 2.114 351 Y HA -0.123 4.404 4.550 -0.038 0.000 0.284 351 Y C 2.736 178.857 175.900 0.368 0.000 1.143 351 Y CA 1.617 59.947 58.100 0.383 0.000 1.135 351 Y CB -0.413 38.393 38.460 0.575 0.000 0.980 351 Y HN 0.327 nan 8.280 nan 0.000 0.499 352 A N -0.018 123.241 122.820 0.731 0.000 1.892 352 A HA -0.268 4.029 4.320 -0.038 0.000 0.218 352 A C 2.158 180.027 177.584 0.477 0.000 1.188 352 A CA 1.893 54.265 52.037 0.558 0.000 0.631 352 A CB -1.543 17.854 19.000 0.662 0.000 0.822 352 A HN 0.655 nan 8.150 nan 0.000 0.447 353 F N 0.421 120.599 119.950 0.379 0.000 2.084 353 F HA -0.085 4.419 4.527 -0.039 0.000 0.296 353 F C 1.981 177.901 175.800 0.200 0.000 1.111 353 F CA 1.765 59.970 58.000 0.342 0.000 1.224 353 F CB -0.358 38.873 39.000 0.385 0.000 0.991 353 F HN 0.132 nan 8.300 nan 0.000 0.471 354 L N -0.663 120.624 121.223 0.106 0.000 2.027 354 L HA -0.196 4.121 4.340 -0.038 0.000 0.206 354 L C 2.325 179.098 176.870 -0.161 0.000 1.074 354 L CA 1.037 55.837 54.840 -0.067 0.000 0.745 354 L CB -0.908 41.190 42.059 0.065 0.000 0.898 354 L HN 0.016 nan 8.230 nan 0.000 0.433 355 V N -0.792 119.000 119.914 -0.204 0.000 2.427 355 V HA -0.230 3.868 4.120 -0.038 0.000 0.248 355 V C 2.535 178.567 176.094 -0.104 0.000 1.051 355 V CA 2.143 64.283 62.300 -0.266 0.000 1.048 355 V CB -0.679 30.794 31.823 -0.585 0.000 0.666 355 V HN 0.458 nan 8.190 nan 0.000 0.456 356 T N 0.493 115.050 114.554 0.005 0.000 2.746 356 T HA -0.169 4.158 4.350 -0.038 0.000 0.267 356 T C 1.911 176.604 174.700 -0.012 0.000 1.039 356 T CA 1.489 63.674 62.100 0.142 0.000 1.142 356 T CB -0.333 68.705 68.868 0.284 0.000 0.866 356 T HN 0.231 nan 8.240 nan 0.000 0.444 357 L N 0.962 122.087 121.223 -0.164 0.000 2.042 357 L HA -0.023 4.294 4.340 -0.038 0.000 0.210 357 L C 2.139 178.938 176.870 -0.119 0.000 1.076 357 L CA 1.527 56.237 54.840 -0.216 0.000 0.749 357 L CB -0.661 41.172 42.059 -0.376 0.000 0.893 357 L HN 0.303 nan 8.230 nan 0.000 0.432 358 I N -1.507 118.997 120.570 -0.110 0.000 2.202 358 I HA -0.331 3.816 4.170 -0.038 0.000 0.242 358 I C 2.337 178.419 176.117 -0.058 0.000 1.091 358 I CA 1.191 62.438 61.300 -0.088 0.000 1.368 358 I CB -0.297 37.635 38.000 -0.113 0.000 1.058 358 I HN 0.222 nan 8.210 nan 0.000 0.410 359 L N 0.443 121.648 121.223 -0.030 0.000 2.046 359 L HA -0.204 4.113 4.340 -0.038 0.000 0.208 359 L C 2.875 179.760 176.870 0.024 0.000 1.077 359 L CA 1.373 56.223 54.840 0.017 0.000 0.747 359 L CB -0.796 41.325 42.059 0.104 0.000 0.896 359 L HN 0.250 nan 8.230 nan 0.000 0.432 360 A N 0.303 123.134 122.820 0.018 0.000 1.877 360 A HA -0.220 4.077 4.320 -0.038 0.000 0.216 360 A C 2.332 179.911 177.584 -0.008 0.000 1.186 360 A CA 1.745 53.786 52.037 0.007 0.000 0.620 360 A CB -0.352 18.642 19.000 -0.010 0.000 0.822 360 A HN 0.329 nan 8.150 nan 0.000 0.443 361 K N -0.298 120.088 120.400 -0.024 0.000 2.057 361 K HA -0.027 4.270 4.320 -0.038 0.000 0.206 361 K C 2.358 178.947 176.600 -0.018 0.000 1.050 361 K CA 1.023 57.295 56.287 -0.025 0.000 0.935 361 K CB -0.362 32.117 32.500 -0.035 0.000 0.715 361 K HN 0.433 nan 8.250 nan 0.000 0.439 362 A N 1.278 124.086 122.820 -0.020 0.000 1.865 362 A HA -0.166 4.131 4.320 -0.038 0.000 0.217 362 A C 2.433 180.015 177.584 -0.004 0.000 1.191 362 A CA 1.770 53.797 52.037 -0.018 0.000 0.623 362 A CB -0.891 18.094 19.000 -0.026 0.000 0.826 362 A HN 0.077 nan 8.150 nan 0.000 0.444 363 V N 0.485 120.403 119.914 0.007 0.000 2.343 363 V HA -0.242 3.855 4.120 -0.038 0.000 0.247 363 V C 2.398 178.498 176.094 0.010 0.000 1.051 363 V CA 2.411 64.721 62.300 0.016 0.000 1.036 363 V CB -0.840 31.000 31.823 0.027 0.000 0.654 363 V HN 0.639 nan 8.190 nan 0.000 0.451 364 D N 0.271 120.674 120.400 0.005 0.000 2.123 364 D HA -0.157 4.461 4.640 -0.038 0.000 0.196 364 D C 2.125 178.425 176.300 0.000 0.000 0.992 364 D CA 1.681 55.683 54.000 0.002 0.000 0.833 364 D CB -0.102 40.695 40.800 -0.004 0.000 0.954 364 D HN 0.396 nan 8.370 nan 0.000 0.455 365 A N 0.198 123.017 122.820 -0.003 0.000 1.929 365 A HA 0.144 4.441 4.320 -0.038 0.000 0.216 365 A C 2.297 179.880 177.584 -0.001 0.000 1.176 365 A CA 1.935 53.969 52.037 -0.004 0.000 0.628 365 A CB -0.680 18.315 19.000 -0.009 0.000 0.816 365 A HN 0.283 nan 8.150 nan 0.000 0.444 366 A N -0.479 122.341 122.820 0.001 0.000 1.854 366 A HA 0.124 4.422 4.320 -0.038 0.000 0.214 366 A C 2.033 179.621 177.584 0.007 0.000 1.192 366 A CA 2.371 54.410 52.037 0.004 0.000 0.611 366 A CB -0.666 18.338 19.000 0.008 0.000 0.832 366 A HN 1.201 nan 8.150 nan 0.000 0.442 367 V N -5.349 114.570 119.914 0.010 0.000 3.485 367 V HA 0.582 4.679 4.120 -0.038 0.000 0.280 367 V C 0.828 176.927 176.094 0.010 0.000 1.495 367 V CA 0.374 62.680 62.300 0.011 0.000 1.018 367 V CB -0.663 31.169 31.823 0.016 0.000 0.818 367 V HN 1.860 nan 8.190 nan 0.000 0.436 368 G N 0.788 109.593 108.800 0.009 0.000 3.307 368 G HA2 -0.132 3.806 3.960 -0.038 0.000 0.686 368 G HA3 -0.132 3.806 3.960 -0.038 0.000 0.686 368 G C -0.254 174.653 174.900 0.012 0.000 0.983 368 G CA 0.009 45.114 45.100 0.007 0.000 0.804 368 G HN 0.372 nan 8.290 nan 0.000 0.531 369 L N 1.467 122.696 121.223 0.010 0.000 2.102 369 L HA 0.204 4.522 4.340 -0.038 0.000 0.202 369 L C 2.089 178.966 176.870 0.011 0.000 1.076 369 L CA 0.806 55.657 54.840 0.017 0.000 0.761 369 L CB -0.073 41.994 42.059 0.013 0.000 0.921 369 L HN 0.649 nan 8.230 nan 0.000 0.444 370 R N 0.775 121.276 120.500 0.001 0.000 2.490 370 R HA 0.300 4.617 4.340 -0.038 0.000 0.278 370 R C -0.356 175.943 176.300 -0.002 0.000 1.069 370 R CA -0.409 55.689 56.100 -0.004 0.000 1.080 370 R CB 1.165 31.460 30.300 -0.009 0.000 1.030 370 R HN -0.022 nan 8.270 nan 0.000 0.491 371 V N 1.366 121.278 119.914 -0.004 0.000 3.264 371 V HA 0.300 4.397 4.120 -0.038 0.000 0.304 371 V C 0.360 176.457 176.094 0.005 0.000 1.086 371 V CA -0.494 61.804 62.300 -0.002 0.000 1.090 371 V CB 1.279 33.098 31.823 -0.006 0.000 1.112 371 V HN 0.963 nan 8.190 nan 0.000 0.472 372 S N 1.522 117.227 115.700 0.008 0.000 2.589 372 S HA 0.136 4.583 4.470 -0.038 0.000 0.265 372 S C 1.159 175.773 174.600 0.024 0.000 1.342 372 S CA 0.283 58.490 58.200 0.013 0.000 1.005 372 S CB 0.765 63.972 63.200 0.012 0.000 0.909 372 S HN 0.938 nan 8.310 nan 0.000 0.555 373 S N 1.590 117.305 115.700 0.025 0.000 2.382 373 S HA -0.159 4.288 4.470 -0.038 0.000 0.228 373 S C 2.278 176.921 174.600 0.072 0.000 1.027 373 S CA 1.386 59.610 58.200 0.039 0.000 0.991 373 S CB -0.496 62.714 63.200 0.018 0.000 0.823 373 S HN 0.884 nan 8.310 nan 0.000 0.469 374 Q N 1.407 121.242 119.800 0.058 0.000 2.167 374 Q HA -0.063 4.254 4.340 -0.038 0.000 0.202 374 Q C 1.430 177.506 176.000 0.128 0.000 0.970 374 Q CA 1.253 57.116 55.803 0.099 0.000 0.855 374 Q CB -0.524 28.248 28.738 0.056 0.000 0.911 374 Q HN 0.582 nan 8.270 nan 0.000 0.438 375 E N 1.139 121.383 120.200 0.072 0.000 2.106 375 E HA -0.161 4.166 4.350 -0.038 0.000 0.192 375 E C 1.950 178.581 176.600 0.052 0.000 0.984 375 E CA 0.911 57.341 56.400 0.049 0.000 0.806 375 E CB 0.038 29.749 29.700 0.018 0.000 0.750 375 E HN 0.534 nan 8.360 nan 0.000 0.458 376 E N 0.047 120.286 120.200 0.066 0.000 2.110 376 E HA -0.219 4.108 4.350 -0.038 0.000 0.193 376 E C 1.847 178.501 176.600 0.090 0.000 0.988 376 E CA 0.780 57.217 56.400 0.061 0.000 0.804 376 E CB -0.042 29.696 29.700 0.064 0.000 0.745 376 E HN 0.244 nan 8.360 nan 0.000 0.458 377 Y N 0.693 120.998 120.300 0.008 0.000 2.163 377 Y HA -0.185 4.343 4.550 -0.037 0.000 0.288 377 Y C 2.159 178.067 175.900 0.013 0.000 1.136 377 Y CA 1.766 59.874 58.100 0.014 0.000 1.147 377 Y CB -0.331 38.136 38.460 0.013 0.000 0.987 377 Y HN 0.055 nan 8.280 nan 0.000 0.509 378 V N -1.450 118.457 119.914 -0.012 0.000 3.041 378 V HA 0.362 4.460 4.120 -0.038 0.000 0.260 378 V C 0.879 176.919 176.094 -0.090 0.000 1.105 378 V CA 0.803 63.047 62.300 -0.093 0.000 1.125 378 V CB -1.105 30.730 31.823 0.020 0.000 0.730 378 V HN 0.761 nan 8.190 nan 0.000 0.479 379 G N -0.477 108.291 108.800 -0.054 0.000 2.697 379 G HA2 -0.067 3.871 3.960 -0.038 0.000 0.686 379 G HA3 -0.067 3.871 3.960 -0.038 0.000 0.686 379 G C -0.597 174.295 174.900 -0.013 0.000 1.179 379 G CA -0.289 44.786 45.100 -0.041 0.000 0.765 379 G HN 0.289 nan 8.290 nan 0.000 0.649 380 L N 1.058 122.280 121.223 -0.002 0.000 2.395 380 L HA 0.154 4.471 4.340 -0.038 0.000 0.218 380 L C 2.371 179.287 176.870 0.077 0.000 1.130 380 L CA 1.715 56.562 54.840 0.012 0.000 0.826 380 L CB -0.374 41.692 42.059 0.011 0.000 0.941 380 L HN 0.634 nan 8.230 nan 0.000 0.451 381 D N -0.675 119.772 120.400 0.078 0.000 2.097 381 D HA -0.169 4.448 4.640 -0.038 0.000 0.195 381 D C 2.160 178.512 176.300 0.086 0.000 0.989 381 D CA 1.029 55.097 54.000 0.113 0.000 0.827 381 D CB -0.022 40.777 40.800 -0.002 0.000 0.966 381 D HN 0.058 nan 8.370 nan 0.000 0.456 382 L N 0.893 122.133 121.223 0.027 0.000 2.007 382 L HA -0.075 4.243 4.340 -0.038 0.000 0.205 382 L C 2.492 179.364 176.870 0.004 0.000 1.073 382 L CA 1.603 56.451 54.840 0.013 0.000 0.744 382 L CB -1.396 40.663 42.059 0.000 0.000 0.898 382 L HN 0.081 nan 8.230 nan 0.000 0.435 383 S N -1.619 114.076 115.700 -0.008 0.000 2.402 383 S HA -0.157 4.291 4.470 -0.038 0.000 0.229 383 S C 1.660 176.218 174.600 -0.070 0.000 1.021 383 S CA 0.756 58.941 58.200 -0.025 0.000 0.974 383 S CB -0.181 63.011 63.200 -0.014 0.000 0.800 383 S HN 0.481 nan 8.310 nan 0.000 0.484 384 Q N -0.358 119.364 119.800 -0.130 0.000 2.378 384 Q HA 0.207 4.525 4.340 -0.038 0.000 0.216 384 Q C 0.828 176.524 176.000 -0.508 0.000 0.892 384 Q CA 0.624 56.237 55.803 -0.315 0.000 0.931 384 Q CB 0.173 28.662 28.738 -0.415 0.000 1.086 384 Q HN 0.772 nan 8.270 nan 0.000 0.528 385 H N -0.237 118.823 119.070 -0.017 0.000 3.360 385 H HA 0.208 4.743 4.556 -0.035 0.000 0.262 385 H C -0.319 174.995 175.328 -0.023 0.000 1.149 385 H CA -0.030 56.005 56.048 -0.021 0.000 1.181 385 H CB 1.041 30.785 29.762 -0.030 0.000 1.564 385 H HN 0.230 nan 8.280 nan 0.000 0.565 386 E N 1.472 121.708 120.200 0.060 0.000 2.297 386 E HA -0.203 4.124 4.350 -0.038 0.000 0.228 386 E C -0.528 176.092 176.600 0.032 0.000 1.213 386 E CA 0.642 57.060 56.400 0.032 0.000 0.712 386 E CB -0.901 28.809 29.700 0.017 0.000 1.202 386 E HN 0.632 nan 8.360 nan 0.000 0.376 387 E N -0.896 119.327 120.200 0.039 0.000 2.416 387 E HA 0.593 4.920 4.350 -0.038 0.000 0.273 387 E C -0.961 175.626 176.600 -0.022 0.000 0.935 387 E CA -0.937 55.463 56.400 0.000 0.000 0.784 387 E CB 2.564 32.254 29.700 -0.017 0.000 1.301 387 E HN -0.050 nan 8.360 nan 0.000 0.454 388 V N 1.927 121.811 119.914 -0.049 0.000 2.483 388 V HA 0.249 4.346 4.120 -0.038 0.000 0.297 388 V C 0.734 176.750 176.094 -0.129 0.000 1.027 388 V CA -0.167 62.096 62.300 -0.062 0.000 0.855 388 V CB 1.217 33.023 31.823 -0.028 0.000 0.995 388 V HN 0.961 nan 8.190 nan 0.000 0.424 389 A N 4.592 127.285 122.820 -0.211 0.000 1.859 389 A HA -0.083 4.215 4.320 -0.038 0.000 0.217 389 A C 0.530 177.736 177.584 -0.629 0.000 1.198 389 A CA 1.844 53.581 52.037 -0.500 0.000 0.629 389 A CB -0.260 18.341 19.000 -0.664 0.000 0.830 389 A HN 0.738 nan 8.150 nan 0.000 0.446 390 Y N -2.573 117.716 120.300 -0.017 0.000 2.499 390 Y HA 0.622 5.148 4.550 -0.041 0.000 0.347 390 Y C 0.321 176.217 175.900 -0.006 0.000 0.987 390 Y CA -0.748 57.350 58.100 -0.003 0.000 1.044 390 Y CB 1.949 40.416 38.460 0.012 0.000 1.245 390 Y HN 0.005 nan 8.280 nan 0.000 0.461 391 T N 0.000 114.651 114.554 0.162 0.000 3.816 391 T HA 0.000 4.327 4.350 -0.038 0.000 0.228 391 T CA 0.000 62.153 62.100 0.087 0.000 1.349 391 T CB 0.000 68.896 68.868 0.047 0.000 0.612 391 T HN 0.000 nan 8.240 nan 0.000 0.658