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 2jhf_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 2 T N 0.915 115.446 114.554 -0.039 0.000 2.975 2 T HA 0.561 4.928 4.350 0.029 0.000 0.261 2 T C 0.916 175.577 174.700 -0.065 0.000 0.984 2 T CA 0.527 62.584 62.100 -0.072 0.000 0.911 2 T CB 0.078 68.870 68.868 -0.127 0.000 1.127 2 T HN 1.416 nan 8.240 nan 0.000 0.514 3 A N 1.028 123.823 122.820 -0.042 0.000 2.524 3 A HA 0.534 4.872 4.320 0.029 0.000 0.250 3 A C 1.751 179.312 177.584 -0.038 0.000 1.078 3 A CA 0.458 52.473 52.037 -0.037 0.000 0.761 3 A CB -1.114 17.872 19.000 -0.023 0.000 1.012 3 A HN 1.549 nan 8.150 nan 0.000 0.500 4 G N 1.905 110.680 108.800 -0.041 0.000 2.179 4 G HA2 -0.227 3.750 3.960 0.029 0.000 0.260 4 G HA3 -0.227 3.750 3.960 0.029 0.000 0.260 4 G C 0.227 175.102 174.900 -0.041 0.000 0.977 4 G CA 0.825 45.902 45.100 -0.038 0.000 0.641 4 G HN 0.863 nan 8.290 nan 0.000 0.533 5 K N 0.043 120.412 120.400 -0.051 0.000 2.208 5 K HA 0.652 4.990 4.320 0.029 0.000 0.247 5 K C 0.286 176.847 176.600 -0.065 0.000 0.953 5 K CA -0.995 55.261 56.287 -0.051 0.000 0.837 5 K CB 2.726 35.195 32.500 -0.052 0.000 1.131 5 K HN 0.013 nan 8.250 nan 0.000 0.431 6 V N 3.061 122.944 119.914 -0.052 0.000 2.599 6 V HA 0.029 4.167 4.120 0.029 0.000 0.300 6 V C 0.398 176.445 176.094 -0.079 0.000 1.034 6 V CA 0.249 62.516 62.300 -0.054 0.000 1.115 6 V CB 0.013 31.819 31.823 -0.027 0.000 0.934 6 V HN 0.545 nan 8.190 nan 0.000 0.485 7 I N 5.347 125.850 120.570 -0.111 0.000 2.359 7 I HA 0.369 4.557 4.170 0.029 0.000 0.294 7 I C 0.225 176.300 176.117 -0.069 0.000 0.987 7 I CA -0.497 60.706 61.300 -0.161 0.000 1.225 7 I CB 1.313 39.090 38.000 -0.372 0.000 1.366 7 I HN 0.545 nan 8.210 nan 0.000 0.466 8 K N 6.060 126.437 120.400 -0.039 0.000 2.213 8 K HA 0.582 4.920 4.320 0.029 0.000 0.270 8 K C -0.857 175.771 176.600 0.048 0.000 1.002 8 K CA -0.486 55.814 56.287 0.021 0.000 0.868 8 K CB 1.378 33.895 32.500 0.029 0.000 1.093 8 K HN 0.776 nan 8.250 nan 0.000 0.454 9 C N -0.137 119.222 119.300 0.098 0.000 3.336 9 C HA 0.523 5.000 4.460 0.029 0.000 0.339 9 C C -1.025 174.062 174.990 0.162 0.000 1.468 9 C CA -1.313 57.796 59.018 0.152 0.000 1.287 9 C CB 1.030 28.918 27.740 0.246 0.000 1.682 9 C HN 0.854 nan 8.230 nan 0.000 0.451 10 K N 0.982 121.499 120.400 0.195 0.000 2.205 10 K HA 0.700 5.038 4.320 0.029 0.000 0.279 10 K C -0.204 176.562 176.600 0.277 0.000 1.027 10 K CA 0.265 56.693 56.287 0.234 0.000 0.932 10 K CB 1.086 33.757 32.500 0.285 0.000 1.032 10 K HN 1.157 nan 8.250 nan 0.000 0.466 11 A N 2.101 125.088 122.820 0.279 0.000 2.569 11 A HA 0.743 5.081 4.320 0.029 0.000 0.290 11 A C -1.638 176.119 177.584 0.289 0.000 1.136 11 A CA -0.808 51.411 52.037 0.303 0.000 0.710 11 A CB 1.703 20.745 19.000 0.070 0.000 1.303 11 A HN 0.693 nan 8.150 nan 0.000 0.413 12 A N 0.787 123.788 122.820 0.303 0.000 2.322 12 A HA 0.591 4.929 4.320 0.029 0.000 0.327 12 A C -0.531 177.128 177.584 0.125 0.000 1.394 12 A CA -0.334 51.775 52.037 0.120 0.000 0.921 12 A CB -0.189 18.744 19.000 -0.112 0.000 1.153 12 A HN 1.090 nan 8.150 nan 0.000 0.523 13 V N 3.165 123.096 119.914 0.028 0.000 2.509 13 V HA 0.286 4.423 4.120 0.029 0.000 0.284 13 V C -0.127 175.880 176.094 -0.144 0.000 1.047 13 V CA -0.429 61.756 62.300 -0.191 0.000 0.952 13 V CB 1.348 32.847 31.823 -0.539 0.000 0.988 13 V HN 0.749 nan 8.190 nan 0.000 0.469 14 L N 4.680 125.798 121.223 -0.175 0.000 2.277 14 L HA 0.429 4.786 4.340 0.029 0.000 0.284 14 L C 0.029 176.787 176.870 -0.186 0.000 1.028 14 L CA 0.222 54.949 54.840 -0.189 0.000 0.835 14 L CB 0.815 42.754 42.059 -0.201 0.000 1.215 14 L HN 0.729 nan 8.230 nan 0.000 0.425 15 W N 2.817 124.080 121.300 -0.062 0.000 2.476 15 W HA 0.093 4.770 4.660 0.029 0.000 0.281 15 W C 0.604 177.097 176.519 -0.043 0.000 1.230 15 W CA 0.312 57.638 57.345 -0.033 0.000 1.287 15 W CB 0.330 29.773 29.460 -0.028 0.000 1.108 15 W HN 0.557 nan 8.180 nan 0.000 0.567 16 E N -0.016 120.262 120.200 0.129 0.000 2.423 16 E HA 0.187 4.555 4.350 0.029 0.000 0.280 16 E C -0.919 175.657 176.600 -0.039 0.000 1.030 16 E CA -1.056 55.372 56.400 0.046 0.000 0.812 16 E CB 0.913 30.645 29.700 0.052 0.000 1.313 16 E HN 0.104 nan 8.360 nan 0.000 0.456 17 E N 1.297 121.470 120.200 -0.045 0.000 2.418 17 E HA 0.068 4.436 4.350 0.029 0.000 0.261 17 E C -0.591 175.957 176.600 -0.087 0.000 1.070 17 E CA -0.416 55.938 56.400 -0.076 0.000 0.931 17 E CB 0.428 30.099 29.700 -0.049 0.000 0.954 17 E HN 0.581 nan 8.360 nan 0.000 0.439 18 K N 0.320 120.652 120.400 -0.113 0.000 3.129 18 K HA -0.155 4.182 4.320 0.029 0.000 0.273 18 K C -0.848 175.686 176.600 -0.110 0.000 1.123 18 K CA 0.808 57.038 56.287 -0.097 0.000 0.800 18 K CB -0.968 31.499 32.500 -0.055 0.000 1.238 18 K HN 0.487 nan 8.250 nan 0.000 0.492 19 K N -0.083 120.219 120.400 -0.164 0.000 2.385 19 K HA 0.460 4.798 4.320 0.029 0.000 0.248 19 K C -2.620 173.821 176.600 -0.265 0.000 0.955 19 K CA -2.153 54.039 56.287 -0.158 0.000 0.816 19 K CB 1.487 33.928 32.500 -0.098 0.000 1.250 19 K HN -0.236 nan 8.250 nan 0.000 0.434 20 P HA 0.105 nan 4.420 nan 0.000 0.269 20 P C -0.400 176.738 177.300 -0.270 0.000 1.215 20 P CA -0.096 62.876 63.100 -0.214 0.000 0.780 20 P CB 0.184 31.834 31.700 -0.083 0.000 0.898 21 F N -0.091 119.751 119.950 -0.180 0.000 2.563 21 F HA 0.093 4.637 4.527 0.029 0.000 0.363 21 F C 1.572 177.324 175.800 -0.080 0.000 1.123 21 F CA 0.611 58.514 58.000 -0.160 0.000 1.307 21 F CB 0.123 38.971 39.000 -0.253 0.000 1.115 21 F HN 0.103 nan 8.300 nan 0.000 0.592 22 S N 4.517 120.312 115.700 0.158 0.000 2.410 22 S HA 0.430 4.918 4.470 0.029 0.000 0.304 22 S C -0.385 174.287 174.600 0.120 0.000 1.095 22 S CA -0.800 57.498 58.200 0.164 0.000 1.089 22 S CB -0.365 63.039 63.200 0.339 0.000 0.968 22 S HN 0.384 nan 8.310 nan 0.000 0.480 23 I N 6.375 126.979 120.570 0.056 0.000 2.308 23 I HA 0.325 4.512 4.170 0.029 0.000 0.293 23 I C 0.466 176.632 176.117 0.082 0.000 1.078 23 I CA 0.106 61.422 61.300 0.027 0.000 1.292 23 I CB -0.262 37.690 38.000 -0.081 0.000 1.423 23 I HN 0.780 nan 8.210 nan 0.000 0.493 24 E N 4.375 124.647 120.200 0.120 0.000 2.447 24 E HA 0.391 4.759 4.350 0.029 0.000 0.279 24 E C -1.156 175.524 176.600 0.134 0.000 1.053 24 E CA -1.007 55.470 56.400 0.128 0.000 0.840 24 E CB 1.421 31.215 29.700 0.155 0.000 1.409 24 E HN 0.382 nan 8.360 nan 0.000 0.461 25 E N 0.979 121.252 120.200 0.123 0.000 2.344 25 E HA 0.287 4.655 4.350 0.029 0.000 0.270 25 E C -0.395 176.273 176.600 0.115 0.000 1.021 25 E CA -0.563 55.906 56.400 0.116 0.000 0.887 25 E CB 1.104 30.862 29.700 0.097 0.000 0.997 25 E HN 0.439 nan 8.360 nan 0.000 0.429 26 V N 0.986 120.965 119.914 0.109 0.000 3.046 26 V HA 0.613 4.751 4.120 0.029 0.000 0.316 26 V C -0.999 175.163 176.094 0.113 0.000 1.104 26 V CA -0.994 61.369 62.300 0.105 0.000 1.006 26 V CB 1.957 33.826 31.823 0.076 0.000 1.058 26 V HN 0.625 nan 8.190 nan 0.000 0.440 27 E N 1.160 121.433 120.200 0.121 0.000 2.158 27 E HA 0.670 5.038 4.350 0.029 0.000 0.271 27 E C -1.061 175.617 176.600 0.131 0.000 0.911 27 E CA -0.512 55.947 56.400 0.099 0.000 0.767 27 E CB 1.998 31.739 29.700 0.068 0.000 1.120 27 E HN 0.651 nan 8.360 nan 0.000 0.405 28 V N 2.486 122.451 119.914 0.086 0.000 2.334 28 V HA 0.589 4.727 4.120 0.029 0.000 0.281 28 V C 0.266 176.336 176.094 -0.040 0.000 1.016 28 V CA -1.053 61.274 62.300 0.045 0.000 0.832 28 V CB 1.195 33.068 31.823 0.085 0.000 0.999 28 V HN 0.849 nan 8.190 nan 0.000 0.439 29 A N 8.352 131.131 122.820 -0.068 0.000 2.425 29 A HA 0.606 4.944 4.320 0.029 0.000 0.242 29 A C -2.002 175.538 177.584 -0.074 0.000 1.077 29 A CA -0.923 51.075 52.037 -0.064 0.000 0.781 29 A CB -0.168 18.795 19.000 -0.060 0.000 1.020 29 A HN 0.648 nan 8.150 nan 0.000 0.494 30 P HA 0.217 nan 4.420 nan 0.000 0.272 30 P C -2.682 174.585 177.300 -0.056 0.000 1.230 30 P CA -1.227 61.838 63.100 -0.059 0.000 0.788 30 P CB -0.400 31.270 31.700 -0.051 0.000 0.949 31 P HA 0.127 nan 4.420 nan 0.000 0.271 31 P C -0.092 177.178 177.300 -0.050 0.000 1.216 31 P CA 0.287 63.358 63.100 -0.049 0.000 0.771 31 P CB 0.793 32.470 31.700 -0.039 0.000 0.864 32 K N 1.499 121.869 120.400 -0.049 0.000 2.362 32 K HA 0.527 4.864 4.320 0.029 0.000 0.245 32 K C 0.497 177.063 176.600 -0.057 0.000 1.040 32 K CA -0.814 55.445 56.287 -0.046 0.000 0.961 32 K CB 0.288 32.767 32.500 -0.036 0.000 1.252 32 K HN 0.486 nan 8.250 nan 0.000 0.503 33 A N 1.372 124.154 122.820 -0.063 0.000 2.565 33 A HA -0.046 4.291 4.320 0.029 0.000 0.237 33 A C -0.022 177.529 177.584 -0.054 0.000 1.053 33 A CA 0.372 52.332 52.037 -0.129 0.000 0.755 33 A CB -0.534 18.419 19.000 -0.078 0.000 0.980 33 A HN 0.895 nan 8.150 nan 0.000 0.506 34 H N -0.268 118.785 119.070 -0.028 0.000 2.899 34 H HA -0.130 4.444 4.556 0.029 0.000 0.282 34 H C -0.031 175.277 175.328 -0.034 0.000 1.198 34 H CA 1.587 57.618 56.048 -0.029 0.000 1.140 34 H CB -1.514 28.230 29.762 -0.030 0.000 1.317 34 H HN 0.899 nan 8.280 nan 0.000 0.375 35 E N -0.194 120.011 120.200 0.007 0.000 2.320 35 E HA 0.700 5.067 4.350 0.029 0.000 0.264 35 E C -0.292 176.299 176.600 -0.015 0.000 0.923 35 E CA -1.045 55.352 56.400 -0.006 0.000 0.796 35 E CB 2.953 32.638 29.700 -0.026 0.000 1.262 35 E HN -0.029 nan 8.360 nan 0.000 0.428 36 V N 1.592 121.501 119.914 -0.009 0.000 2.623 36 V HA 0.378 4.515 4.120 0.029 0.000 0.304 36 V C -0.618 175.478 176.094 0.005 0.000 1.054 36 V CA -0.771 61.528 62.300 -0.003 0.000 0.882 36 V CB 1.785 33.609 31.823 0.002 0.000 1.002 36 V HN 0.536 nan 8.190 nan 0.000 0.424 37 R N 4.387 124.895 120.500 0.013 0.000 2.294 37 R HA 0.752 5.109 4.340 0.029 0.000 0.319 37 R C -1.244 175.097 176.300 0.068 0.000 0.984 37 R CA -0.385 55.739 56.100 0.042 0.000 0.861 37 R CB 0.979 31.299 30.300 0.035 0.000 1.104 37 R HN 0.722 nan 8.270 nan 0.000 0.451 38 I N 3.770 124.382 120.570 0.070 0.000 2.465 38 I HA 0.268 4.455 4.170 0.029 0.000 0.291 38 I C -0.272 175.790 176.117 -0.092 0.000 1.014 38 I CA -0.863 60.438 61.300 0.002 0.000 1.093 38 I CB 2.043 40.023 38.000 -0.032 0.000 1.267 38 I HN 0.462 nan 8.210 nan 0.000 0.431 39 K N 6.991 127.259 120.400 -0.220 0.000 2.310 39 K HA 0.331 4.668 4.320 0.029 0.000 0.290 39 K C -0.359 175.937 176.600 -0.507 0.000 1.077 39 K CA -0.593 55.312 56.287 -0.637 0.000 0.922 39 K CB 0.600 32.785 32.500 -0.524 0.000 1.057 39 K HN 0.486 nan 8.250 nan 0.000 0.479 40 M N 3.846 123.027 119.600 -0.699 0.000 2.243 40 M HA 0.018 4.516 4.480 0.029 0.000 0.341 40 M C 0.766 176.759 176.300 -0.512 0.000 1.130 40 M CA 0.164 55.057 55.300 -0.678 0.000 1.162 40 M CB 1.442 33.410 32.600 -1.054 0.000 1.497 40 M HN 0.500 nan 8.290 nan 0.000 0.456 41 V N 1.168 120.989 119.914 -0.156 0.000 3.090 41 V HA 0.402 4.539 4.120 0.029 0.000 0.237 41 V C 0.294 176.546 176.094 0.263 0.000 1.209 41 V CA 0.650 62.982 62.300 0.052 0.000 1.209 41 V CB 0.852 32.678 31.823 0.005 0.000 0.971 41 V HN 0.906 nan 8.190 nan 0.000 0.477 42 A N -0.889 122.069 122.820 0.230 0.000 2.574 42 A HA 0.748 5.085 4.320 0.029 0.000 0.297 42 A C -0.760 176.956 177.584 0.220 0.000 1.062 42 A CA -0.133 52.031 52.037 0.211 0.000 0.686 42 A CB 2.097 21.154 19.000 0.095 0.000 1.285 42 A HN 0.035 nan 8.150 nan 0.000 0.403 43 T N 0.401 115.081 114.554 0.209 0.000 2.952 43 T HA 0.633 5.000 4.350 0.029 0.000 0.305 43 T C 0.157 174.944 174.700 0.145 0.000 1.064 43 T CA 0.347 62.576 62.100 0.216 0.000 1.008 43 T CB 1.161 70.269 68.868 0.399 0.000 1.078 43 T HN 1.654 nan 8.240 nan 0.000 0.459 44 G N 2.967 111.824 108.800 0.095 0.000 2.448 44 G HA2 0.605 4.583 3.960 0.029 0.000 0.285 44 G HA3 0.605 4.583 3.960 0.029 0.000 0.285 44 G C -0.322 174.617 174.900 0.064 0.000 1.176 44 G CA -0.672 44.453 45.100 0.043 0.000 0.852 44 G HN 0.839 nan 8.290 nan 0.000 0.530 45 I N 1.101 121.644 120.570 -0.045 0.000 2.291 45 I HA 0.186 4.374 4.170 0.029 0.000 0.290 45 I C 0.319 176.351 176.117 -0.142 0.000 1.050 45 I CA -0.376 60.826 61.300 -0.163 0.000 1.245 45 I CB 0.797 38.480 38.000 -0.528 0.000 1.405 45 I HN 0.325 nan 8.210 nan 0.000 0.478 46 C N 6.185 125.468 119.300 -0.029 0.000 2.365 46 C HA 0.379 4.856 4.460 0.029 0.000 0.349 46 C C 1.984 176.991 174.990 0.029 0.000 1.191 46 C CA -0.636 58.392 59.018 0.018 0.000 2.114 46 C CB 1.395 29.188 27.740 0.088 0.000 2.367 46 C HN 0.943 nan 8.230 nan 0.000 0.530 47 R N 2.138 122.618 120.500 -0.033 0.000 2.159 47 R HA -0.061 4.297 4.340 0.029 0.000 0.237 47 R C 2.083 178.195 176.300 -0.314 0.000 1.131 47 R CA 2.314 58.320 56.100 -0.156 0.000 0.982 47 R CB -0.571 29.624 30.300 -0.175 0.000 0.868 47 R HN 0.827 nan 8.270 nan 0.000 0.453 48 S N 0.690 116.327 115.700 -0.104 0.000 2.399 48 S HA -0.114 4.373 4.470 0.029 0.000 0.231 48 S C 1.112 175.795 174.600 0.137 0.000 1.022 48 S CA 1.388 59.579 58.200 -0.014 0.000 0.983 48 S CB -0.263 62.933 63.200 -0.007 0.000 0.803 48 S HN 0.469 nan 8.310 nan 0.000 0.480 49 D N 1.136 121.712 120.400 0.294 0.000 2.117 49 D HA -0.140 4.518 4.640 0.029 0.000 0.197 49 D C 1.597 178.138 176.300 0.401 0.000 0.987 49 D CA 1.213 55.434 54.000 0.369 0.000 0.829 49 D CB -0.408 40.793 40.800 0.668 0.000 0.961 49 D HN 0.393 nan 8.370 nan 0.000 0.460 50 D N -0.027 120.646 120.400 0.454 0.000 2.178 50 D HA -0.169 4.488 4.640 0.029 0.000 0.201 50 D C 1.816 178.247 176.300 0.218 0.000 0.980 50 D CA 0.971 55.199 54.000 0.380 0.000 0.842 50 D CB 0.064 41.063 40.800 0.332 0.000 0.948 50 D HN 0.133 nan 8.370 nan 0.000 0.472 51 H N -0.682 118.473 119.070 0.142 0.000 2.491 51 H HA -0.002 4.574 4.556 0.033 0.000 0.290 51 H C 2.207 177.549 175.328 0.023 0.000 1.050 51 H CA 0.676 56.767 56.048 0.072 0.000 1.309 51 H CB -0.310 29.494 29.762 0.071 0.000 1.392 51 H HN 0.137 nan 8.280 nan 0.000 0.554 52 V N 0.139 120.116 119.914 0.105 0.000 2.358 52 V HA -0.184 3.953 4.120 0.029 0.000 0.246 52 V C 2.651 178.713 176.094 -0.053 0.000 1.047 52 V CA 1.206 63.486 62.300 -0.033 0.000 1.035 52 V CB -0.643 31.043 31.823 -0.229 0.000 0.658 52 V HN 0.199 nan 8.190 nan 0.000 0.452 53 V N 1.163 121.039 119.914 -0.063 0.000 2.332 53 V HA -0.222 3.915 4.120 0.029 0.000 0.248 53 V C 2.566 178.619 176.094 -0.068 0.000 1.055 53 V CA 2.353 64.565 62.300 -0.146 0.000 1.038 53 V CB -0.872 30.810 31.823 -0.235 0.000 0.651 53 V HN 0.757 nan 8.190 nan 0.000 0.450 54 S N -0.211 115.495 115.700 0.010 0.000 2.562 54 S HA 0.206 4.694 4.470 0.029 0.000 0.221 54 S C 1.709 176.315 174.600 0.010 0.000 0.975 54 S CA 0.784 58.998 58.200 0.024 0.000 0.918 54 S CB 0.315 63.562 63.200 0.078 0.000 0.772 54 S HN 1.226 nan 8.310 nan 0.000 0.531 55 G N 0.484 109.286 108.800 0.003 0.000 2.162 55 G HA2 -0.320 3.658 3.960 0.029 0.000 0.260 55 G HA3 -0.320 3.658 3.960 0.029 0.000 0.260 55 G C 0.750 175.643 174.900 -0.012 0.000 0.976 55 G CA 0.681 45.777 45.100 -0.006 0.000 0.655 55 G HN 0.516 nan 8.290 nan 0.000 0.533 56 T N -0.644 113.902 114.554 -0.014 0.000 2.708 56 T HA 0.054 4.422 4.350 0.029 0.000 0.266 56 T C 0.945 175.593 174.700 -0.086 0.000 1.037 56 T CA 1.516 63.557 62.100 -0.098 0.000 1.146 56 T CB 0.058 68.779 68.868 -0.246 0.000 0.865 56 T HN 0.512 nan 8.240 nan 0.000 0.435 57 L N 2.495 123.716 121.223 -0.004 0.000 2.294 57 L HA 0.488 4.846 4.340 0.029 0.000 0.283 57 L C -0.822 176.078 176.870 0.051 0.000 1.015 57 L CA -0.731 54.136 54.840 0.045 0.000 0.831 57 L CB 1.055 43.200 42.059 0.143 0.000 1.217 57 L HN -0.137 nan 8.230 nan 0.000 0.420 58 V N 4.681 124.616 119.914 0.035 0.000 2.488 58 V HA 0.518 4.656 4.120 0.029 0.000 0.277 58 V C 0.478 176.603 176.094 0.052 0.000 1.046 58 V CA 0.047 62.362 62.300 0.026 0.000 0.986 58 V CB 0.933 32.762 31.823 0.010 0.000 0.989 58 V HN 0.897 nan 8.190 nan 0.000 0.475 59 T N 6.264 120.840 114.554 0.036 0.000 2.889 59 T HA 0.500 4.868 4.350 0.029 0.000 0.315 59 T C -2.953 171.713 174.700 -0.056 0.000 1.291 59 T CA -1.392 60.734 62.100 0.044 0.000 1.028 59 T CB 2.232 71.214 68.868 0.190 0.000 1.235 59 T HN 0.396 nan 8.240 nan 0.000 0.491 60 P HA 0.376 nan 4.420 nan 0.000 0.268 60 P C -1.161 175.949 177.300 -0.317 0.000 1.204 60 P CA -0.349 62.512 63.100 -0.399 0.000 0.768 60 P CB 0.363 31.515 31.700 -0.914 0.000 0.842 61 L N 5.577 126.727 121.223 -0.122 0.000 2.330 61 L HA 0.586 4.944 4.340 0.029 0.000 0.271 61 L C -1.987 174.998 176.870 0.191 0.000 1.013 61 L CA -1.978 52.885 54.840 0.038 0.000 0.816 61 L CB 0.918 42.986 42.059 0.015 0.000 1.287 61 L HN 0.336 nan 8.230 nan 0.000 0.435 62 P HA 0.237 nan 4.420 nan 0.000 0.272 62 P C -1.210 176.103 177.300 0.021 0.000 1.230 62 P CA -0.164 62.947 63.100 0.019 0.000 0.788 62 P CB 1.756 33.374 31.700 -0.136 0.000 0.949 63 V N 2.316 122.172 119.914 -0.095 0.000 3.049 63 V HA 0.425 4.562 4.120 0.029 0.000 0.309 63 V C -0.740 175.273 176.094 -0.135 0.000 1.148 63 V CA -1.121 61.155 62.300 -0.040 0.000 0.990 63 V CB 2.249 34.072 31.823 -0.001 0.000 1.039 63 V HN 0.352 nan 8.190 nan 0.000 0.430 64 I N 5.302 125.776 120.570 -0.159 0.000 2.306 64 I HA 0.584 4.772 4.170 0.029 0.000 0.288 64 I C 0.713 176.805 176.117 -0.041 0.000 1.036 64 I CA -0.071 61.124 61.300 -0.175 0.000 1.221 64 I CB 1.251 38.935 38.000 -0.528 0.000 1.385 64 I HN 0.795 nan 8.210 nan 0.000 0.472 65 A N 4.879 127.684 122.820 -0.025 0.000 2.336 65 A HA 0.884 5.222 4.320 0.029 0.000 0.278 65 A C 0.548 177.795 177.584 -0.562 0.000 1.371 65 A CA 0.093 52.001 52.037 -0.215 0.000 0.842 65 A CB 0.115 18.956 19.000 -0.264 0.000 1.363 65 A HN 0.989 nan 8.150 nan 0.000 0.517 66 G N -1.651 106.613 108.800 -0.894 0.000 3.209 66 G HA2 0.240 4.218 3.960 0.029 0.000 0.686 66 G HA3 0.240 4.218 3.960 0.029 0.000 0.686 66 G C -0.284 174.537 174.900 -0.130 0.000 1.065 66 G CA 0.349 44.717 45.100 -1.219 0.000 0.812 66 G HN 2.205 nan 8.290 nan 0.000 0.573 67 H N 0.187 119.185 119.070 -0.120 0.000 3.787 67 H HA 0.297 4.871 4.556 0.030 0.000 0.262 67 H C 0.222 175.584 175.328 0.057 0.000 1.181 67 H CA 0.515 56.558 56.048 -0.008 0.000 1.159 67 H CB 0.789 30.495 29.762 -0.092 0.000 1.563 67 H HN 0.612 nan 8.280 nan 0.000 0.699 68 E N 1.537 121.520 120.200 -0.361 0.000 2.121 68 E HA 0.628 4.996 4.350 0.029 0.000 0.255 68 E C -1.169 175.419 176.600 -0.021 0.000 0.906 68 E CA -0.564 55.739 56.400 -0.162 0.000 0.745 68 E CB 0.721 30.269 29.700 -0.254 0.000 1.155 68 E HN 0.498 nan 8.360 nan 0.000 0.424 69 A N 2.600 125.439 122.820 0.032 0.000 2.599 69 A HA 0.899 5.237 4.320 0.029 0.000 0.290 69 A C -1.653 175.954 177.584 0.039 0.000 1.101 69 A CA -0.223 51.846 52.037 0.054 0.000 0.674 69 A CB 1.623 20.662 19.000 0.065 0.000 1.277 69 A HN 0.585 nan 8.150 nan 0.000 0.419 70 A N -0.756 122.082 122.820 0.031 0.000 2.549 70 A HA 0.963 5.301 4.320 0.029 0.000 0.297 70 A C -0.088 177.483 177.584 -0.021 0.000 1.061 70 A CA 0.133 52.175 52.037 0.007 0.000 0.690 70 A CB 1.430 20.435 19.000 0.008 0.000 1.287 70 A HN 2.555 nan 8.150 nan 0.000 0.402 71 G N -0.325 108.450 108.800 -0.042 0.000 2.731 71 G HA2 0.619 4.596 3.960 0.029 0.000 0.309 71 G HA3 0.619 4.596 3.960 0.029 0.000 0.309 71 G C -1.667 173.195 174.900 -0.063 0.000 1.273 71 G CA -0.518 44.532 45.100 -0.083 0.000 0.798 71 G HN 0.811 nan 8.290 nan 0.000 0.509 72 I N 0.677 121.198 120.570 -0.082 0.000 2.466 72 I HA 0.331 4.519 4.170 0.029 0.000 0.289 72 I C -0.130 175.965 176.117 -0.038 0.000 1.026 72 I CA -1.020 60.250 61.300 -0.049 0.000 1.078 72 I CB 2.284 40.258 38.000 -0.044 0.000 1.249 72 I HN 0.148 nan 8.210 nan 0.000 0.429 73 V N 5.880 125.786 119.914 -0.014 0.000 2.540 73 V HA -0.033 4.105 4.120 0.029 0.000 0.297 73 V C 1.327 177.434 176.094 0.022 0.000 1.024 73 V CA 0.339 62.641 62.300 0.003 0.000 1.105 73 V CB 0.779 32.604 31.823 0.003 0.000 0.938 73 V HN 0.869 nan 8.190 nan 0.000 0.482 74 E N 3.328 123.559 120.200 0.052 0.000 2.166 74 E HA 0.019 4.387 4.350 0.029 0.000 0.192 74 E C 0.640 177.264 176.600 0.041 0.000 0.967 74 E CA 1.054 57.502 56.400 0.081 0.000 0.840 74 E CB 0.777 30.594 29.700 0.195 0.000 0.795 74 E HN 0.867 nan 8.360 nan 0.000 0.470 75 S N -0.324 115.392 115.700 0.026 0.000 2.595 75 S HA 0.541 5.029 4.470 0.029 0.000 0.270 75 S C -0.577 174.020 174.600 -0.005 0.000 1.145 75 S CA -0.886 57.316 58.200 0.003 0.000 0.825 75 S CB 0.912 64.107 63.200 -0.009 0.000 1.107 75 S HN 0.249 nan 8.310 nan 0.000 0.461 76 I N -0.950 119.610 120.570 -0.017 0.000 2.730 76 I HA 0.915 5.103 4.170 0.029 0.000 0.298 76 I C 0.294 176.384 176.117 -0.045 0.000 1.089 76 I CA -1.039 60.245 61.300 -0.027 0.000 1.041 76 I CB 1.669 39.654 38.000 -0.025 0.000 1.235 76 I HN 0.888 nan 8.210 nan 0.000 0.423 77 G N 2.700 111.464 108.800 -0.060 0.000 2.580 77 G HA2 0.219 4.196 3.960 0.029 0.000 0.278 77 G HA3 0.219 4.196 3.960 0.029 0.000 0.278 77 G C -0.549 174.273 174.900 -0.130 0.000 1.212 77 G CA -0.563 44.485 45.100 -0.087 0.000 0.939 77 G HN 0.887 nan 8.290 nan 0.000 0.513 78 E N -0.654 119.456 120.200 -0.150 0.000 2.529 78 E HA 0.255 4.622 4.350 0.029 0.000 0.259 78 E C 1.379 177.759 176.600 -0.366 0.000 0.966 78 E CA 1.196 57.482 56.400 -0.190 0.000 0.937 78 E CB 0.020 29.627 29.700 -0.156 0.000 0.923 78 E HN 1.012 nan 8.360 nan 0.000 0.468 79 G N 2.642 111.272 108.800 -0.285 0.000 2.199 79 G HA2 -0.271 3.706 3.960 0.029 0.000 0.254 79 G HA3 -0.271 3.706 3.960 0.029 0.000 0.254 79 G C 0.220 175.020 174.900 -0.165 0.000 0.982 79 G CA 0.112 45.013 45.100 -0.331 0.000 0.632 79 G HN 0.529 nan 8.290 nan 0.000 0.529 80 V N 1.878 121.714 119.914 -0.130 0.000 2.572 80 V HA 0.476 4.613 4.120 0.029 0.000 0.291 80 V C 1.593 177.691 176.094 0.006 0.000 1.039 80 V CA 1.429 63.723 62.300 -0.010 0.000 1.055 80 V CB 1.315 33.124 31.823 -0.023 0.000 0.969 80 V HN 0.800 nan 8.190 nan 0.000 0.482 81 T N -1.567 113.006 114.554 0.031 0.000 3.016 81 T HA -0.007 4.361 4.350 0.029 0.000 0.271 81 T C 1.181 175.892 174.700 0.017 0.000 0.968 81 T CA 0.501 62.614 62.100 0.022 0.000 0.891 81 T CB 0.246 69.133 68.868 0.031 0.000 1.149 81 T HN 0.711 nan 8.240 nan 0.000 0.524 82 T N 0.356 114.921 114.554 0.019 0.000 3.001 82 T HA 0.492 4.859 4.350 0.029 0.000 0.251 82 T C 0.478 175.184 174.700 0.010 0.000 1.040 82 T CA 0.386 62.494 62.100 0.014 0.000 0.985 82 T CB -0.040 68.837 68.868 0.015 0.000 1.011 82 T HN 0.657 nan 8.240 nan 0.000 0.509 83 V N -0.725 119.194 119.914 0.008 0.000 3.159 83 V HA 0.898 5.036 4.120 0.029 0.000 0.308 83 V C -1.331 174.764 176.094 0.001 0.000 1.190 83 V CA -1.685 60.617 62.300 0.004 0.000 1.037 83 V CB 2.247 34.072 31.823 0.003 0.000 1.060 83 V HN 0.717 nan 8.190 nan 0.000 0.437 84 R N 0.853 121.354 120.500 0.000 0.000 2.808 84 R HA 0.772 5.129 4.340 0.029 0.000 0.272 84 R C -3.214 173.086 176.300 0.000 0.000 0.995 84 R CA -1.988 54.111 56.100 -0.001 0.000 0.917 84 R CB 1.761 32.060 30.300 -0.001 0.000 1.217 84 R HN 0.487 nan 8.270 nan 0.000 0.471 85 P HA 0.008 nan 4.420 nan 0.000 0.261 85 P C 0.449 177.751 177.300 0.004 0.000 1.173 85 P CA 1.916 65.019 63.100 0.004 0.000 0.760 85 P CB 0.689 32.392 31.700 0.004 0.000 0.783 86 G N 1.974 110.777 108.800 0.005 0.000 2.234 86 G HA2 -0.190 3.787 3.960 0.029 0.000 0.235 86 G HA3 -0.190 3.787 3.960 0.029 0.000 0.235 86 G C -0.016 174.884 174.900 -0.001 0.000 0.997 86 G CA -0.311 44.791 45.100 0.003 0.000 0.623 86 G HN 0.503 nan 8.290 nan 0.000 0.514 87 D N 1.587 121.986 120.400 -0.001 0.000 2.382 87 D HA 0.402 5.060 4.640 0.029 0.000 0.245 87 D C 0.777 177.074 176.300 -0.005 0.000 1.120 87 D CA 0.243 54.242 54.000 -0.001 0.000 0.890 87 D CB 0.728 41.528 40.800 0.000 0.000 1.201 87 D HN 0.349 nan 8.370 nan 0.000 0.433 88 K N 0.728 121.126 120.400 -0.003 0.000 2.298 88 K HA 0.367 4.705 4.320 0.029 0.000 0.280 88 K C -0.159 176.439 176.600 -0.002 0.000 1.032 88 K CA -0.451 55.833 56.287 -0.005 0.000 0.958 88 K CB 0.903 33.404 32.500 0.000 0.000 0.978 88 K HN 0.264 nan 8.250 nan 0.000 0.472 89 V N -0.010 119.901 119.914 -0.006 0.000 3.114 89 V HA 0.581 4.719 4.120 0.029 0.000 0.308 89 V C -0.774 175.320 176.094 0.000 0.000 1.168 89 V CA -1.130 61.169 62.300 -0.002 0.000 1.015 89 V CB 1.814 33.634 31.823 -0.005 0.000 1.050 89 V HN 0.615 nan 8.190 nan 0.000 0.433 90 I N 2.935 123.509 120.570 0.008 0.000 2.411 90 I HA 0.490 4.677 4.170 0.029 0.000 0.284 90 I C -2.537 173.585 176.117 0.007 0.000 1.012 90 I CA -2.042 59.267 61.300 0.015 0.000 1.119 90 I CB 2.462 40.482 38.000 0.034 0.000 1.261 90 I HN 0.503 nan 8.210 nan 0.000 0.448 91 P HA 0.160 nan 4.420 nan 0.000 0.269 91 P C -0.992 176.298 177.300 -0.017 0.000 1.215 91 P CA -0.066 63.037 63.100 0.005 0.000 0.780 91 P CB 0.534 32.252 31.700 0.029 0.000 0.898 92 L N 2.910 124.093 121.223 -0.066 0.000 2.318 92 L HA 0.364 4.721 4.340 0.029 0.000 0.277 92 L C 1.199 177.950 176.870 -0.198 0.000 1.008 92 L CA -0.607 54.110 54.840 -0.205 0.000 0.846 92 L CB 0.716 42.645 42.059 -0.216 0.000 1.220 92 L HN 0.408 nan 8.230 nan 0.000 0.423 93 F N 0.161 119.987 119.950 -0.206 0.000 2.502 93 F HA 0.084 4.628 4.527 0.028 0.000 0.298 93 F C 0.734 176.435 175.800 -0.166 0.000 1.111 93 F CA -0.026 57.873 58.000 -0.169 0.000 1.445 93 F CB -0.382 38.540 39.000 -0.130 0.000 1.081 93 F HN 0.249 nan 8.300 nan 0.000 0.558 94 T N 4.329 118.426 114.554 -0.762 0.000 2.756 94 T HA 0.376 4.743 4.350 0.029 0.000 0.290 94 T C -2.477 172.043 174.700 -0.299 0.000 0.985 94 T CA -1.484 60.358 62.100 -0.431 0.000 0.955 94 T CB 1.582 70.173 68.868 -0.462 0.000 0.930 94 T HN -0.114 nan 8.240 nan 0.000 0.451 95 P HA 0.215 nan 4.420 nan 0.000 0.274 95 P C -0.662 176.577 177.300 -0.103 0.000 1.260 95 P CA -0.565 62.454 63.100 -0.135 0.000 0.793 95 P CB 0.596 32.229 31.700 -0.112 0.000 1.048 96 Q N -0.027 119.731 119.800 -0.071 0.000 2.891 96 Q HA 0.236 4.594 4.340 0.029 0.000 0.242 96 Q C 0.538 176.516 176.000 -0.038 0.000 0.959 96 Q CA -0.418 55.362 55.803 -0.039 0.000 0.707 96 Q CB -0.001 28.731 28.738 -0.010 0.000 1.283 96 Q HN 0.634 nan 8.270 nan 0.000 0.480 97 C N 0.738 120.009 119.300 -0.047 0.000 2.446 97 C HA 0.364 4.841 4.460 0.029 0.000 0.279 97 C C 1.666 176.635 174.990 -0.035 0.000 1.366 97 C CA 0.882 59.871 59.018 -0.049 0.000 1.763 97 C CB -0.984 26.718 27.740 -0.062 0.000 1.929 97 C HN 1.043 nan 8.230 nan 0.000 0.509 98 G N 0.645 109.433 108.800 -0.021 0.000 2.179 98 G HA2 -0.310 3.667 3.960 0.029 0.000 0.260 98 G HA3 -0.310 3.667 3.960 0.029 0.000 0.260 98 G C 0.820 175.713 174.900 -0.011 0.000 0.977 98 G CA 0.863 45.957 45.100 -0.010 0.000 0.641 98 G HN 0.631 nan 8.290 nan 0.000 0.533 99 K N -0.644 119.744 120.400 -0.021 0.000 2.464 99 K HA 0.300 4.637 4.320 0.029 0.000 0.206 99 K C 1.605 178.195 176.600 -0.018 0.000 1.186 99 K CA 0.420 56.694 56.287 -0.021 0.000 0.990 99 K CB 0.589 33.070 32.500 -0.032 0.000 1.003 99 K HN 0.689 nan 8.250 nan 0.000 0.562 100 C N 0.907 120.195 119.300 -0.021 0.000 2.403 100 C HA 0.318 4.795 4.460 0.029 0.000 0.361 100 C C 2.008 176.999 174.990 0.001 0.000 1.274 100 C CA -0.824 58.183 59.018 -0.019 0.000 2.433 100 C CB 1.175 28.891 27.740 -0.039 0.000 2.323 100 C HN 0.564 nan 8.230 nan 0.000 0.614 101 R N 1.016 121.519 120.500 0.005 0.000 2.120 101 R HA -0.051 4.306 4.340 0.029 0.000 0.234 101 R C 1.372 177.705 176.300 0.055 0.000 1.123 101 R CA 1.960 58.079 56.100 0.031 0.000 0.975 101 R CB -0.870 29.446 30.300 0.027 0.000 0.866 101 R HN 0.627 nan 8.270 nan 0.000 0.446 102 V N 1.103 121.033 119.914 0.025 0.000 2.307 102 V HA -0.252 3.885 4.120 0.029 0.000 0.245 102 V C 2.677 178.810 176.094 0.066 0.000 1.045 102 V CA 1.668 63.988 62.300 0.033 0.000 1.024 102 V CB -0.498 31.326 31.823 0.002 0.000 0.651 102 V HN 0.524 nan 8.190 nan 0.000 0.449 103 C N -0.010 119.313 119.300 0.039 0.000 2.422 103 C HA -0.140 4.338 4.460 0.029 0.000 0.279 103 C C 2.642 177.669 174.990 0.061 0.000 1.305 103 C CA 0.963 60.008 59.018 0.044 0.000 1.757 103 C CB -1.045 26.704 27.740 0.015 0.000 1.962 103 C HN 0.534 nan 8.230 nan 0.000 0.499 104 K N -0.742 119.695 120.400 0.061 0.000 2.432 104 K HA -0.034 4.303 4.320 0.029 0.000 0.196 104 K C 0.875 177.523 176.600 0.080 0.000 1.038 104 K CA 0.234 56.554 56.287 0.055 0.000 0.986 104 K CB -0.132 32.390 32.500 0.037 0.000 0.782 104 K HN 0.613 nan 8.250 nan 0.000 0.485 105 H N 1.549 120.629 119.070 0.017 0.000 2.610 105 H HA 0.049 4.623 4.556 0.031 0.000 0.336 105 H C -1.893 173.449 175.328 0.024 0.000 1.087 105 H CA -1.802 54.258 56.048 0.019 0.000 1.405 105 H CB 1.579 31.354 29.762 0.021 0.000 1.460 105 H HN -0.132 nan 8.280 nan 0.000 0.538 106 P HA -0.096 nan 4.420 nan 0.000 0.220 106 P C 0.465 177.856 177.300 0.151 0.000 1.148 106 P CA 1.143 64.250 63.100 0.013 0.000 0.803 106 P CB 0.554 32.205 31.700 -0.082 0.000 0.782 107 E N -1.000 119.433 120.200 0.389 0.000 2.526 107 E HA 0.218 4.585 4.350 0.029 0.000 0.208 107 E C 1.115 177.811 176.600 0.160 0.000 0.997 107 E CA 0.026 56.573 56.400 0.244 0.000 0.961 107 E CB 0.400 30.234 29.700 0.223 0.000 1.030 107 E HN 0.123 nan 8.360 nan 0.000 0.483 108 G N 2.140 111.045 108.800 0.175 0.000 2.400 108 G HA2 0.259 4.237 3.960 0.029 0.000 0.301 108 G HA3 0.259 4.237 3.960 0.029 0.000 0.301 108 G C 0.551 175.507 174.900 0.093 0.000 1.154 108 G CA -0.355 44.771 45.100 0.044 0.000 0.852 108 G HN 0.103 nan 8.290 nan 0.000 0.511 109 N N 0.223 118.987 118.700 0.108 0.000 2.075 109 N HA 0.021 4.778 4.740 0.029 0.000 0.226 109 N C -0.198 175.424 175.510 0.187 0.000 1.343 109 N CA -0.391 52.743 53.050 0.140 0.000 0.881 109 N CB 0.321 38.906 38.487 0.163 0.000 1.100 109 N HN 0.291 nan 8.380 nan 0.000 0.495 110 F N 3.556 123.504 119.950 -0.003 0.000 2.626 110 F HA 0.347 4.893 4.527 0.031 0.000 0.353 110 F C 0.556 176.342 175.800 -0.024 0.000 1.230 110 F CA -1.715 56.277 58.000 -0.013 0.000 1.298 110 F CB -0.812 38.181 39.000 -0.011 0.000 1.670 110 F HN 0.122 nan 8.300 nan 0.000 0.633 111 C N 5.245 124.473 119.300 -0.119 0.000 2.502 111 C HA -0.052 4.425 4.460 0.029 0.000 0.404 111 C C 1.991 176.792 174.990 -0.314 0.000 1.409 111 C CA -0.190 58.727 59.018 -0.168 0.000 1.648 111 C CB -0.756 26.910 27.740 -0.124 0.000 2.571 111 C HN 0.861 nan 8.230 nan 0.000 0.601 112 L N 4.515 125.605 121.223 -0.222 0.000 2.549 112 L HA -0.022 4.335 4.340 0.029 0.000 0.229 112 L C 2.103 178.848 176.870 -0.208 0.000 1.158 112 L CA 0.927 55.629 54.840 -0.231 0.000 0.842 112 L CB -0.456 41.522 42.059 -0.135 0.000 0.952 112 L HN 0.687 nan 8.230 nan 0.000 0.452 113 K N 0.627 120.916 120.400 -0.185 0.000 2.487 113 K HA 0.043 4.380 4.320 0.029 0.000 0.192 113 K C 0.282 176.780 176.600 -0.169 0.000 1.027 113 K CA -0.066 56.132 56.287 -0.149 0.000 1.054 113 K CB -0.851 31.580 32.500 -0.115 0.000 0.824 113 K HN 0.506 nan 8.250 nan 0.000 0.510 114 N N 0.743 119.290 118.700 -0.255 0.000 2.381 114 N HA -0.089 4.668 4.740 0.029 0.000 0.241 114 N C 0.046 175.467 175.510 -0.149 0.000 1.279 114 N CA 0.067 52.977 53.050 -0.234 0.000 0.896 114 N CB 0.545 38.776 38.487 -0.426 0.000 1.118 114 N HN -0.205 nan 8.380 nan 0.000 0.438 115 D N -0.021 120.334 120.400 -0.075 0.000 2.501 115 D HA 0.112 4.769 4.640 0.029 0.000 0.226 115 D C 0.527 176.826 176.300 -0.001 0.000 1.198 115 D CA -0.277 53.701 54.000 -0.037 0.000 0.830 115 D CB 0.000 40.783 40.800 -0.028 0.000 1.014 115 D HN 0.546 nan 8.370 nan 0.000 0.496 116 L N -0.592 120.661 121.223 0.051 0.000 2.221 116 L HA 0.210 4.568 4.340 0.029 0.000 0.202 116 L C 1.927 178.888 176.870 0.152 0.000 1.074 116 L CA 1.222 56.139 54.840 0.130 0.000 0.795 116 L CB -0.390 41.836 42.059 0.277 0.000 0.960 116 L HN -0.111 nan 8.230 nan 0.000 0.458 117 S N -0.379 115.428 115.700 0.178 0.000 2.368 117 S HA 0.037 4.524 4.470 0.029 0.000 0.224 117 S C 1.005 175.649 174.600 0.073 0.000 1.029 117 S CA 1.317 59.611 58.200 0.156 0.000 0.988 117 S CB -0.172 63.112 63.200 0.139 0.000 0.838 117 S HN 0.345 nan 8.310 nan 0.000 0.462 118 M N 1.367 120.992 119.600 0.042 0.000 2.067 118 M HA 0.308 4.806 4.480 0.029 0.000 0.214 118 M C -3.043 173.270 176.300 0.022 0.000 0.891 118 M CA -1.668 53.647 55.300 0.026 0.000 0.697 118 M CB 1.888 34.496 32.600 0.014 0.000 1.616 118 M HN -0.164 nan 8.290 nan 0.000 0.354 119 P HA 0.087 nan 4.420 nan 0.000 0.264 119 P C 0.089 177.405 177.300 0.026 0.000 1.193 119 P CA 0.180 63.301 63.100 0.035 0.000 0.763 119 P CB 0.783 32.518 31.700 0.059 0.000 0.810 120 R N 3.205 123.727 120.500 0.038 0.000 2.250 120 R HA 0.177 4.534 4.340 0.029 0.000 0.194 120 R C 1.002 177.373 176.300 0.118 0.000 0.927 120 R CA 0.807 56.941 56.100 0.057 0.000 1.052 120 R CB -0.117 30.213 30.300 0.051 0.000 1.055 120 R HN 0.666 nan 8.270 nan 0.000 0.537 121 G N 1.728 110.612 108.800 0.141 0.000 2.225 121 G HA2 -0.282 3.696 3.960 0.029 0.000 0.264 121 G HA3 -0.282 3.696 3.960 0.029 0.000 0.264 121 G C -0.069 175.050 174.900 0.365 0.000 1.060 121 G CA 0.719 45.983 45.100 0.272 0.000 0.833 121 G HN 0.607 nan 8.290 nan 0.000 0.498 122 T N -3.446 111.211 114.554 0.170 0.000 2.864 122 T HA 0.804 5.172 4.350 0.029 0.000 0.289 122 T C 0.701 175.279 174.700 -0.204 0.000 1.082 122 T CA -1.140 60.975 62.100 0.026 0.000 1.009 122 T CB 1.633 70.522 68.868 0.035 0.000 1.234 122 T HN 0.145 nan 8.240 nan 0.000 0.526 123 M N 1.426 120.796 119.600 -0.383 0.000 2.113 123 M HA 0.210 4.707 4.480 0.029 0.000 0.288 123 M C 1.771 177.983 176.300 -0.146 0.000 1.225 123 M CA -0.200 54.913 55.300 -0.311 0.000 1.148 123 M CB 0.069 32.494 32.600 -0.291 0.000 1.388 123 M HN 0.728 nan 8.290 nan 0.000 0.469 124 Q N 1.128 120.861 119.800 -0.112 0.000 2.181 124 Q HA -0.186 4.172 4.340 0.029 0.000 0.205 124 Q C 1.030 176.994 176.000 -0.061 0.000 0.980 124 Q CA 1.829 57.587 55.803 -0.076 0.000 0.862 124 Q CB -0.491 28.207 28.738 -0.067 0.000 0.905 124 Q HN 0.735 nan 8.270 nan 0.000 0.429 125 D N -1.301 119.063 120.400 -0.061 0.000 2.336 125 D HA 0.033 4.690 4.640 0.029 0.000 0.229 125 D C 0.993 177.271 176.300 -0.036 0.000 1.061 125 D CA 0.809 54.783 54.000 -0.043 0.000 0.875 125 D CB -0.263 40.516 40.800 -0.037 0.000 0.904 125 D HN 0.280 nan 8.370 nan 0.000 0.525 126 G N -0.113 108.662 108.800 -0.041 0.000 2.143 126 G HA2 -0.250 3.728 3.960 0.029 0.000 0.249 126 G HA3 -0.250 3.728 3.960 0.029 0.000 0.249 126 G C 0.406 175.299 174.900 -0.011 0.000 0.981 126 G CA 0.735 45.824 45.100 -0.018 0.000 0.665 126 G HN 0.869 nan 8.290 nan 0.000 0.528 127 T N -2.695 111.837 114.554 -0.036 0.000 2.910 127 T HA 0.783 5.151 4.350 0.029 0.000 0.287 127 T C -0.087 174.589 174.700 -0.040 0.000 1.050 127 T CA 0.295 62.379 62.100 -0.025 0.000 1.011 127 T CB 2.241 71.095 68.868 -0.024 0.000 1.195 127 T HN 1.134 nan 8.240 nan 0.000 0.540 128 S N -0.806 114.908 115.700 0.022 0.000 2.537 128 S HA 0.465 4.953 4.470 0.029 0.000 0.301 128 S C 0.636 175.297 174.600 0.102 0.000 1.092 128 S CA -0.949 57.339 58.200 0.147 0.000 1.048 128 S CB 0.984 64.288 63.200 0.174 0.000 1.053 128 S HN 0.652 nan 8.310 nan 0.000 0.501 129 R N 2.007 122.597 120.500 0.151 0.000 2.334 129 R HA 0.217 4.575 4.340 0.029 0.000 0.216 129 R C -0.911 175.242 176.300 -0.244 0.000 0.905 129 R CA 0.271 56.285 56.100 -0.143 0.000 1.064 129 R CB -0.381 29.762 30.300 -0.262 0.000 1.046 129 R HN 0.508 nan 8.270 nan 0.000 0.508 130 F N 0.060 120.025 119.950 0.026 0.000 2.482 130 F HA 0.377 4.921 4.527 0.029 0.000 0.331 130 F C 0.456 176.240 175.800 -0.027 0.000 1.115 130 F CA -0.614 57.358 58.000 -0.047 0.000 0.955 130 F CB 1.938 40.849 39.000 -0.148 0.000 1.136 130 F HN -0.333 nan 8.300 nan 0.000 0.452 131 T N 1.603 116.273 114.554 0.193 0.000 2.893 131 T HA 0.535 4.903 4.350 0.029 0.000 0.291 131 T C -1.504 173.265 174.700 0.115 0.000 1.028 131 T CA -0.676 61.498 62.100 0.123 0.000 0.995 131 T CB 1.779 70.704 68.868 0.095 0.000 1.051 131 T HN 0.750 nan 8.240 nan 0.000 0.470 132 C N 3.732 123.110 119.300 0.129 0.000 2.607 132 C HA 0.549 5.026 4.460 0.029 0.000 0.350 132 C C 0.417 175.572 174.990 0.276 0.000 1.101 132 C CA -0.557 58.572 59.018 0.185 0.000 1.282 132 C CB -0.444 27.374 27.740 0.130 0.000 1.825 132 C HN 1.073 nan 8.230 nan 0.000 0.460 133 R N 3.988 124.610 120.500 0.204 0.000 3.516 133 R HA -0.193 4.165 4.340 0.029 0.000 0.271 133 R C 1.124 177.500 176.300 0.127 0.000 1.098 133 R CA 1.092 57.284 56.100 0.154 0.000 0.732 133 R CB -2.020 28.370 30.300 0.149 0.000 1.152 133 R HN 2.065 nan 8.270 nan 0.000 0.455 134 G N -0.406 108.464 108.800 0.117 0.000 2.162 134 G HA2 -0.364 3.613 3.960 0.029 0.000 0.260 134 G HA3 -0.364 3.613 3.960 0.029 0.000 0.260 134 G C -0.002 174.959 174.900 0.102 0.000 0.976 134 G CA 0.873 46.027 45.100 0.091 0.000 0.655 134 G HN 0.391 nan 8.290 nan 0.000 0.533 135 K N 1.051 121.540 120.400 0.148 0.000 2.221 135 K HA 0.499 4.836 4.320 0.029 0.000 0.258 135 K C -2.666 174.003 176.600 0.117 0.000 0.944 135 K CA -2.158 54.222 56.287 0.154 0.000 0.823 135 K CB 2.414 35.073 32.500 0.265 0.000 1.113 135 K HN -0.028 nan 8.250 nan 0.000 0.431 136 P HA 0.109 nan 4.420 nan 0.000 0.271 136 P C -0.594 176.695 177.300 -0.019 0.000 1.216 136 P CA -0.053 63.063 63.100 0.027 0.000 0.776 136 P CB 0.495 32.189 31.700 -0.010 0.000 0.881 137 I N 2.689 123.249 120.570 -0.016 0.000 2.474 137 I HA 0.291 4.478 4.170 0.029 0.000 0.294 137 I C 0.782 176.898 176.117 -0.002 0.000 1.005 137 I CA -0.882 60.377 61.300 -0.068 0.000 1.113 137 I CB 0.899 38.812 38.000 -0.146 0.000 1.289 137 I HN 0.417 nan 8.210 nan 0.000 0.436 138 H N 4.190 123.311 119.070 0.085 0.000 2.690 138 H HA 0.230 4.804 4.556 0.031 0.000 0.365 138 H C 0.235 175.690 175.328 0.211 0.000 1.142 138 H CA 0.228 56.387 56.048 0.185 0.000 1.417 138 H CB 0.593 30.438 29.762 0.139 0.000 1.446 138 H HN 0.401 nan 8.280 nan 0.000 0.599 139 H N 0.907 120.206 119.070 0.381 0.000 2.544 139 H HA 0.118 4.691 4.556 0.029 0.000 0.365 139 H C -0.743 174.790 175.328 0.342 0.000 1.268 139 H CA -0.102 56.169 56.048 0.371 0.000 1.400 139 H CB 1.047 30.979 29.762 0.283 0.000 1.538 139 H HN 0.371 nan 8.280 nan 0.000 0.597 140 F N 1.454 121.545 119.950 0.234 0.000 2.539 140 F HA 0.188 4.731 4.527 0.027 0.000 0.328 140 F C -0.062 175.810 175.800 0.120 0.000 1.148 140 F CA -0.984 57.089 58.000 0.121 0.000 0.940 140 F CB 0.108 39.137 39.000 0.048 0.000 1.194 140 F HN 0.556 nan 8.300 nan 0.000 0.438 141 L N 6.093 127.120 121.223 -0.326 0.000 3.839 141 L HA -0.278 4.080 4.340 0.029 0.000 0.416 141 L C 1.198 178.026 176.870 -0.071 0.000 1.195 141 L CA 0.901 55.559 54.840 -0.303 0.000 0.946 141 L CB -1.920 39.801 42.059 -0.564 0.000 1.891 141 L HN 1.193 nan 8.230 nan 0.000 0.963 142 G N -0.962 107.852 108.800 0.024 0.000 2.203 142 G HA2 -0.390 3.588 3.960 0.029 0.000 0.263 142 G HA3 -0.390 3.588 3.960 0.029 0.000 0.263 142 G C 0.697 175.657 174.900 0.099 0.000 1.012 142 G CA 1.479 46.609 45.100 0.051 0.000 0.749 142 G HN 0.731 nan 8.290 nan 0.000 0.512 143 T N -4.991 109.649 114.554 0.144 0.000 3.393 143 T HA 0.494 4.861 4.350 0.029 0.000 0.231 143 T C 1.078 175.908 174.700 0.216 0.000 0.983 143 T CA 1.111 63.302 62.100 0.152 0.000 1.272 143 T CB 0.285 69.228 68.868 0.125 0.000 1.214 143 T HN 1.393 nan 8.240 nan 0.000 0.368 144 S N 1.750 117.581 115.700 0.218 0.000 3.681 144 S HA -0.112 4.375 4.470 0.029 0.000 0.473 144 S C 0.775 175.436 174.600 0.102 0.000 0.830 144 S CA 0.657 58.964 58.200 0.178 0.000 1.355 144 S CB -1.779 61.579 63.200 0.263 0.000 0.892 144 S HN 1.157 nan 8.310 nan 0.000 0.649 145 T N -2.432 112.131 114.554 0.015 0.000 3.060 145 T HA 0.276 4.643 4.350 0.029 0.000 0.249 145 T C 0.393 175.223 174.700 0.216 0.000 1.079 145 T CA -0.004 62.123 62.100 0.045 0.000 1.013 145 T CB -0.135 68.754 68.868 0.035 0.000 0.975 145 T HN 0.335 nan 8.240 nan 0.000 0.518 146 F N 3.043 123.066 119.950 0.121 0.000 2.733 146 F HA 0.678 5.223 4.527 0.029 0.000 0.344 146 F C 0.744 176.634 175.800 0.150 0.000 1.179 146 F CA -1.509 56.622 58.000 0.218 0.000 1.316 146 F CB -1.033 38.044 39.000 0.129 0.000 1.577 146 F HN 0.186 nan 8.300 nan 0.000 0.591 147 S N -0.485 115.282 115.700 0.111 0.000 2.537 147 S HA 0.258 4.745 4.470 0.029 0.000 0.271 147 S C 0.587 174.959 174.600 -0.379 0.000 1.148 147 S CA -0.523 57.651 58.200 -0.044 0.000 0.868 147 S CB 1.384 64.575 63.200 -0.017 0.000 1.115 147 S HN 0.383 nan 8.310 nan 0.000 0.461 148 Q N 1.038 120.660 119.800 -0.297 0.000 2.226 148 Q HA -0.009 4.348 4.340 0.029 0.000 0.204 148 Q C -0.654 174.970 176.000 -0.626 0.000 0.975 148 Q CA 1.409 56.884 55.803 -0.546 0.000 0.866 148 Q CB 0.060 28.736 28.738 -0.104 0.000 0.915 148 Q HN 0.672 nan 8.270 nan 0.000 0.440 149 Y N -1.628 118.569 120.300 -0.171 0.000 2.477 149 Y HA 0.399 4.966 4.550 0.029 0.000 0.347 149 Y C -0.087 175.845 175.900 0.052 0.000 0.981 149 Y CA -0.778 57.274 58.100 -0.081 0.000 1.033 149 Y CB 2.437 40.881 38.460 -0.026 0.000 1.245 149 Y HN -0.316 nan 8.280 nan 0.000 0.455 150 T N 1.542 116.202 114.554 0.177 0.000 2.887 150 T HA 0.782 5.150 4.350 0.029 0.000 0.292 150 T C -1.815 172.944 174.700 0.099 0.000 1.087 150 T CA -0.566 61.670 62.100 0.227 0.000 1.009 150 T CB 1.270 70.276 68.868 0.229 0.000 1.203 150 T HN 0.338 nan 8.240 nan 0.000 0.518 151 V N 3.237 123.167 119.914 0.027 0.000 2.531 151 V HA 0.737 4.874 4.120 0.029 0.000 0.301 151 V C -0.119 176.000 176.094 0.041 0.000 1.034 151 V CA -0.704 61.594 62.300 -0.003 0.000 0.865 151 V CB 1.296 33.073 31.823 -0.078 0.000 0.995 151 V HN 0.840 nan 8.190 nan 0.000 0.424 152 V N 0.422 120.350 119.914 0.023 0.000 2.914 152 V HA 0.682 4.820 4.120 0.029 0.000 0.314 152 V C -0.406 175.681 176.094 -0.012 0.000 1.084 152 V CA -0.820 61.490 62.300 0.017 0.000 0.963 152 V CB 2.179 34.021 31.823 0.031 0.000 1.025 152 V HN 0.740 nan 8.190 nan 0.000 0.432 153 D N 1.863 122.247 120.400 -0.026 0.000 2.382 153 D HA 0.073 4.731 4.640 0.029 0.000 0.240 153 D C 0.900 177.196 176.300 -0.007 0.000 1.146 153 D CA 0.457 54.444 54.000 -0.021 0.000 0.897 153 D CB 1.923 42.699 40.800 -0.039 0.000 1.197 153 D HN 0.943 nan 8.370 nan 0.000 0.432 154 E N 1.396 121.604 120.200 0.014 0.000 2.118 154 E HA -0.200 4.167 4.350 0.029 0.000 0.195 154 E C 1.996 178.593 176.600 -0.004 0.000 0.992 154 E CA 0.954 57.365 56.400 0.018 0.000 0.804 154 E CB -0.068 29.666 29.700 0.058 0.000 0.741 154 E HN 0.621 nan 8.360 nan 0.000 0.458 155 I N -1.749 118.808 120.570 -0.021 0.000 3.083 155 I HA -0.046 4.142 4.170 0.029 0.000 0.273 155 I C 1.019 177.106 176.117 -0.049 0.000 1.297 155 I CA 0.827 62.104 61.300 -0.038 0.000 1.452 155 I CB 0.214 38.182 38.000 -0.053 0.000 1.078 155 I HN -0.122 nan 8.210 nan 0.000 0.484 156 S N 0.605 116.278 115.700 -0.044 0.000 2.624 156 S HA 0.454 4.941 4.470 0.029 0.000 0.246 156 S C -0.155 174.422 174.600 -0.037 0.000 1.072 156 S CA -0.328 57.840 58.200 -0.054 0.000 1.045 156 S CB 0.617 63.789 63.200 -0.045 0.000 0.851 156 S HN 0.293 nan 8.310 nan 0.000 0.480 157 V N 1.155 121.052 119.914 -0.028 0.000 2.932 157 V HA 0.870 5.007 4.120 0.029 0.000 0.307 157 V C -1.635 174.452 176.094 -0.012 0.000 1.147 157 V CA -0.613 61.677 62.300 -0.016 0.000 0.951 157 V CB 1.959 33.778 31.823 -0.005 0.000 1.031 157 V HN 0.283 nan 8.190 nan 0.000 0.426 158 A N 5.200 128.017 122.820 -0.006 0.000 2.355 158 A HA 0.752 5.090 4.320 0.029 0.000 0.317 158 A C -0.664 176.925 177.584 0.007 0.000 1.094 158 A CA -0.771 51.268 52.037 0.003 0.000 0.764 158 A CB 1.469 20.475 19.000 0.010 0.000 1.230 158 A HN 0.885 nan 8.150 nan 0.000 0.448 159 K N 2.288 122.693 120.400 0.009 0.000 2.298 159 K HA 0.548 4.885 4.320 0.029 0.000 0.280 159 K C -0.408 176.199 176.600 0.012 0.000 1.032 159 K CA -0.152 56.140 56.287 0.009 0.000 0.958 159 K CB 0.263 32.768 32.500 0.008 0.000 0.978 159 K HN 0.712 nan 8.250 nan 0.000 0.472 160 I N -0.820 119.758 120.570 0.012 0.000 3.145 160 I HA 0.378 4.566 4.170 0.029 0.000 0.313 160 I C -0.482 175.644 176.117 0.014 0.000 1.122 160 I CA -1.255 60.055 61.300 0.016 0.000 0.987 160 I CB 1.515 39.527 38.000 0.020 0.000 1.236 160 I HN 0.501 nan 8.210 nan 0.000 0.453 161 D N 2.149 122.558 120.400 0.016 0.000 2.586 161 D HA 0.018 4.676 4.640 0.029 0.000 0.234 161 D C 1.119 177.425 176.300 0.011 0.000 1.132 161 D CA 0.843 54.850 54.000 0.012 0.000 0.860 161 D CB 1.689 42.498 40.800 0.014 0.000 1.159 161 D HN 0.745 nan 8.370 nan 0.000 0.490 162 A N 4.003 126.827 122.820 0.006 0.000 2.070 162 A HA -0.030 4.307 4.320 0.029 0.000 0.220 162 A C 1.917 179.504 177.584 0.005 0.000 1.159 162 A CA 1.683 53.722 52.037 0.004 0.000 0.656 162 A CB -0.212 18.789 19.000 0.001 0.000 0.800 162 A HN 0.630 nan 8.150 nan 0.000 0.453 163 A N 0.195 123.017 122.820 0.004 0.000 2.251 163 A HA 0.377 4.714 4.320 0.029 0.000 0.209 163 A C 1.216 178.809 177.584 0.016 0.000 1.187 163 A CA 0.560 52.599 52.037 0.004 0.000 0.823 163 A CB -0.638 18.358 19.000 -0.006 0.000 0.846 163 A HN 0.637 nan 8.150 nan 0.000 0.486 164 S N 1.302 117.018 115.700 0.027 0.000 2.580 164 S HA 0.444 4.932 4.470 0.029 0.000 0.274 164 S C -2.715 171.915 174.600 0.050 0.000 1.329 164 S CA -1.343 56.890 58.200 0.055 0.000 1.036 164 S CB 0.587 63.828 63.200 0.068 0.000 0.919 164 S HN 0.254 nan 8.310 nan 0.000 0.515 165 P HA 0.256 nan 4.420 nan 0.000 0.284 165 P C 0.549 177.862 177.300 0.023 0.000 1.343 165 P CA -0.493 62.642 63.100 0.057 0.000 0.826 165 P CB 0.595 32.352 31.700 0.095 0.000 0.956 166 L N 2.613 123.844 121.223 0.013 0.000 2.131 166 L HA -0.158 4.200 4.340 0.029 0.000 0.210 166 L C 2.434 179.303 176.870 -0.002 0.000 1.092 166 L CA 1.375 56.217 54.840 0.003 0.000 0.759 166 L CB -0.714 41.351 42.059 0.009 0.000 0.903 166 L HN 0.384 nan 8.230 nan 0.000 0.435 167 E N 1.184 121.387 120.200 0.006 0.000 2.409 167 E HA -0.205 4.163 4.350 0.029 0.000 0.198 167 E C 1.417 178.004 176.600 -0.023 0.000 1.024 167 E CA 1.129 57.532 56.400 0.004 0.000 0.861 167 E CB 0.037 29.745 29.700 0.013 0.000 0.788 167 E HN 0.532 nan 8.360 nan 0.000 0.521 168 K N 0.471 120.836 120.400 -0.058 0.000 2.225 168 K HA 0.060 4.398 4.320 0.029 0.000 0.204 168 K C 2.322 178.773 176.600 -0.249 0.000 1.047 168 K CA 0.929 57.125 56.287 -0.152 0.000 0.970 168 K CB 0.123 32.517 32.500 -0.175 0.000 0.939 168 K HN 0.106 nan 8.250 nan 0.000 0.472 169 V N 0.883 120.652 119.914 -0.242 0.000 2.970 169 V HA -0.185 3.953 4.120 0.029 0.000 0.260 169 V C 2.515 178.553 176.094 -0.094 0.000 1.100 169 V CA 1.215 63.371 62.300 -0.239 0.000 1.122 169 V CB -1.578 30.142 31.823 -0.171 0.000 0.721 169 V HN 0.452 nan 8.190 nan 0.000 0.483 170 C N 0.290 119.563 119.300 -0.045 0.000 2.396 170 C HA -0.210 4.267 4.460 0.029 0.000 0.279 170 C C 2.464 177.469 174.990 0.024 0.000 1.229 170 C CA 1.098 60.119 59.018 0.005 0.000 1.801 170 C CB -2.117 25.637 27.740 0.023 0.000 2.050 170 C HN 0.586 nan 8.230 nan 0.000 0.491 171 L N 0.524 121.744 121.223 -0.004 0.000 2.191 171 L HA -0.064 4.293 4.340 0.029 0.000 0.212 171 L C 2.735 179.689 176.870 0.139 0.000 1.103 171 L CA 1.356 56.228 54.840 0.053 0.000 0.769 171 L CB -0.525 41.547 42.059 0.023 0.000 0.908 171 L HN 0.363 nan 8.230 nan 0.000 0.438 172 I N -0.050 120.580 120.570 0.100 0.000 2.700 172 I HA -0.177 4.010 4.170 0.029 0.000 0.261 172 I C 2.418 178.708 176.117 0.288 0.000 1.219 172 I CA 1.065 62.475 61.300 0.182 0.000 1.463 172 I CB -0.576 37.482 38.000 0.097 0.000 1.092 172 I HN 0.253 nan 8.210 nan 0.000 0.452 173 G N -0.912 108.032 108.800 0.240 0.000 2.534 173 G HA2 -0.169 3.808 3.960 0.029 0.000 0.217 173 G HA3 -0.169 3.808 3.960 0.029 0.000 0.217 173 G C 1.250 176.436 174.900 0.476 0.000 1.128 173 G CA 0.930 46.200 45.100 0.284 0.000 0.784 173 G HN 0.505 nan 8.290 nan 0.000 0.542 174 C N -2.588 116.993 119.300 0.469 0.000 3.273 174 C HA 0.444 4.922 4.460 0.029 0.000 0.294 174 C C 2.849 178.079 174.990 0.400 0.000 2.302 174 C CA 1.441 60.822 59.018 0.606 0.000 1.481 174 C CB -0.417 27.565 27.740 0.404 0.000 1.652 174 C HN 0.320 nan 8.230 nan 0.000 0.650 175 G N 0.181 109.124 108.800 0.239 0.000 2.402 175 G HA2 -0.101 3.876 3.960 0.029 0.000 0.216 175 G HA3 -0.101 3.876 3.960 0.029 0.000 0.216 175 G C 1.318 176.286 174.900 0.114 0.000 1.162 175 G CA 1.321 46.521 45.100 0.166 0.000 0.777 175 G HN 0.587 nan 8.290 nan 0.000 0.539 176 F N 2.375 122.341 119.950 0.026 0.000 2.075 176 F HA -0.075 4.471 4.527 0.031 0.000 0.297 176 F C 2.892 178.651 175.800 -0.068 0.000 1.113 176 F CA 1.961 59.928 58.000 -0.054 0.000 1.218 176 F CB -0.411 38.501 39.000 -0.147 0.000 0.984 176 F HN 0.147 nan 8.300 nan 0.000 0.472 177 S N -0.167 115.409 115.700 -0.206 0.000 2.370 177 S HA -0.216 4.271 4.470 0.029 0.000 0.226 177 S C 1.955 176.404 174.600 -0.250 0.000 1.033 177 S CA 1.866 59.868 58.200 -0.329 0.000 1.011 177 S CB -0.891 62.037 63.200 -0.453 0.000 0.852 177 S HN 0.515 nan 8.310 nan 0.000 0.457 178 T N 1.564 116.032 114.554 -0.143 0.000 2.708 178 T HA -0.064 4.303 4.350 0.029 0.000 0.266 178 T C 2.076 176.715 174.700 -0.101 0.000 1.037 178 T CA 1.455 63.529 62.100 -0.043 0.000 1.146 178 T CB -0.895 68.069 68.868 0.160 0.000 0.865 178 T HN 0.561 nan 8.240 nan 0.000 0.435 179 G N -0.460 108.252 108.800 -0.145 0.000 2.404 179 G HA2 -0.198 3.779 3.960 0.029 0.000 0.215 179 G HA3 -0.198 3.779 3.960 0.029 0.000 0.215 179 G C 1.393 176.127 174.900 -0.277 0.000 1.174 179 G CA 0.547 45.536 45.100 -0.185 0.000 0.780 179 G HN 0.500 nan 8.290 nan 0.000 0.537 180 Y N 1.817 121.779 120.300 -0.563 0.000 2.114 180 Y HA -0.062 4.506 4.550 0.029 0.000 0.284 180 Y C 2.858 178.557 175.900 -0.335 0.000 1.143 180 Y CA 1.833 59.602 58.100 -0.553 0.000 1.135 180 Y CB -0.497 37.351 38.460 -1.021 0.000 0.980 180 Y HN 0.144 nan 8.280 nan 0.000 0.499 181 G N -1.260 107.457 108.800 -0.137 0.000 2.440 181 G HA2 -0.268 3.709 3.960 0.029 0.000 0.218 181 G HA3 -0.268 3.709 3.960 0.029 0.000 0.218 181 G C 1.853 176.535 174.900 -0.363 0.000 1.154 181 G CA 1.118 45.953 45.100 -0.441 0.000 0.767 181 G HN 0.441 nan 8.290 nan 0.000 0.552 182 S N 0.984 116.546 115.700 -0.230 0.000 2.387 182 S HA -0.104 4.383 4.470 0.029 0.000 0.230 182 S C 2.721 177.317 174.600 -0.006 0.000 1.035 182 S CA 1.407 59.561 58.200 -0.077 0.000 1.014 182 S CB -0.342 62.868 63.200 0.017 0.000 0.836 182 S HN 0.628 nan 8.310 nan 0.000 0.466 183 A N 1.043 123.722 122.820 -0.235 0.000 1.855 183 A HA 0.016 4.354 4.320 0.029 0.000 0.213 183 A C 2.420 179.849 177.584 -0.259 0.000 1.195 183 A CA 1.555 53.436 52.037 -0.260 0.000 0.610 183 A CB -0.822 17.871 19.000 -0.512 0.000 0.837 183 A HN 0.564 nan 8.150 nan 0.000 0.444 184 V N -2.557 117.140 119.914 -0.361 0.000 3.052 184 V HA 0.128 4.265 4.120 0.029 0.000 0.254 184 V C 1.844 177.805 176.094 -0.222 0.000 1.100 184 V CA 2.208 64.320 62.300 -0.313 0.000 1.112 184 V CB -0.267 31.332 31.823 -0.374 0.000 0.738 184 V HN 0.528 nan 8.190 nan 0.000 0.469 185 K N -0.326 119.920 120.400 -0.258 0.000 2.325 185 K HA 0.218 4.556 4.320 0.029 0.000 0.203 185 K C 1.848 178.351 176.600 -0.162 0.000 1.128 185 K CA 1.054 57.199 56.287 -0.236 0.000 0.931 185 K CB 0.796 33.039 32.500 -0.429 0.000 1.125 185 K HN 0.307 nan 8.250 nan 0.000 0.487 186 V N 1.281 121.106 119.914 -0.148 0.000 2.300 186 V HA -0.028 4.110 4.120 0.029 0.000 0.241 186 V C 2.342 178.431 176.094 -0.010 0.000 1.034 186 V CA 1.918 64.177 62.300 -0.068 0.000 1.021 186 V CB -0.243 31.551 31.823 -0.048 0.000 0.662 186 V HN 0.430 nan 8.190 nan 0.000 0.458 187 A N -1.070 121.763 122.820 0.023 0.000 1.968 187 A HA -0.097 4.240 4.320 0.029 0.000 0.217 187 A C 1.228 178.784 177.584 -0.046 0.000 1.169 187 A CA 1.026 53.088 52.037 0.043 0.000 0.638 187 A CB -0.353 18.691 19.000 0.073 0.000 0.812 187 A HN 0.602 nan 8.150 nan 0.000 0.446 188 K N -0.812 119.507 120.400 -0.135 0.000 3.393 188 K HA -0.107 4.230 4.320 0.029 0.000 0.272 188 K C -0.492 175.890 176.600 -0.363 0.000 1.004 188 K CA 0.297 56.486 56.287 -0.164 0.000 0.764 188 K CB -2.134 30.338 32.500 -0.046 0.000 1.373 188 K HN 0.252 nan 8.250 nan 0.000 0.458 189 V N 1.446 120.985 119.914 -0.625 0.000 2.788 189 V HA -0.028 4.110 4.120 0.029 0.000 0.307 189 V C 1.334 177.192 176.094 -0.393 0.000 1.069 189 V CA 0.848 62.547 62.300 -1.002 0.000 1.173 189 V CB 0.986 32.448 31.823 -0.602 0.000 0.925 189 V HN 0.551 nan 8.190 nan 0.000 0.492 190 T N 2.412 116.861 114.554 -0.174 0.000 2.943 190 T HA 0.516 4.883 4.350 0.029 0.000 0.284 190 T C -0.365 174.357 174.700 0.038 0.000 1.015 190 T CA -0.806 61.307 62.100 0.020 0.000 1.042 190 T CB 1.432 70.393 68.868 0.156 0.000 1.055 190 T HN 0.614 nan 8.240 nan 0.000 0.500 191 Q N 0.219 120.035 119.800 0.027 0.000 2.311 191 Q HA 0.416 4.773 4.340 0.029 0.000 0.272 191 Q C 1.389 177.416 176.000 0.045 0.000 1.012 191 Q CA 1.513 57.332 55.803 0.026 0.000 0.891 191 Q CB -0.269 28.480 28.738 0.018 0.000 1.201 191 Q HN 1.319 nan 8.270 nan 0.000 0.391 192 G N 2.363 111.191 108.800 0.046 0.000 2.176 192 G HA2 -0.306 3.671 3.960 0.029 0.000 0.253 192 G HA3 -0.306 3.671 3.960 0.029 0.000 0.253 192 G C 0.103 175.048 174.900 0.074 0.000 0.979 192 G CA 0.360 45.489 45.100 0.049 0.000 0.641 192 G HN 1.043 nan 8.290 nan 0.000 0.530 193 S N -0.516 115.256 115.700 0.119 0.000 2.645 193 S HA 0.679 5.167 4.470 0.029 0.000 0.266 193 S C 0.105 174.800 174.600 0.159 0.000 1.258 193 S CA 0.533 58.843 58.200 0.183 0.000 0.990 193 S CB 1.800 65.232 63.200 0.386 0.000 0.967 193 S HN 0.556 nan 8.310 nan 0.000 0.556 194 T N 1.387 116.040 114.554 0.165 0.000 2.758 194 T HA 0.529 4.896 4.350 0.029 0.000 0.285 194 T C -0.533 174.286 174.700 0.197 0.000 0.981 194 T CA -0.438 61.742 62.100 0.135 0.000 0.965 194 T CB -0.008 68.907 68.868 0.080 0.000 0.927 194 T HN 0.758 nan 8.240 nan 0.000 0.448 195 C N 2.852 122.270 119.300 0.197 0.000 2.493 195 C HA 0.938 5.416 4.460 0.029 0.000 0.326 195 C C 0.431 175.535 174.990 0.189 0.000 1.200 195 C CA -0.859 58.324 59.018 0.274 0.000 1.739 195 C CB 0.761 28.691 27.740 0.316 0.000 2.300 195 C HN 1.000 nan 8.230 nan 0.000 0.500 196 A N 1.877 124.838 122.820 0.235 0.000 2.356 196 A HA 0.791 5.128 4.320 0.029 0.000 0.310 196 A C -1.129 176.626 177.584 0.286 0.000 1.075 196 A CA -0.293 51.831 52.037 0.146 0.000 0.746 196 A CB 0.883 19.941 19.000 0.098 0.000 1.221 196 A HN 0.740 nan 8.150 nan 0.000 0.443 197 V N 2.853 122.841 119.914 0.123 0.000 2.376 197 V HA 0.373 4.511 4.120 0.029 0.000 0.287 197 V C -1.220 174.929 176.094 0.091 0.000 1.015 197 V CA -0.246 62.177 62.300 0.205 0.000 0.834 197 V CB 0.624 32.495 31.823 0.080 0.000 1.001 197 V HN 0.701 nan 8.190 nan 0.000 0.428 198 F N 3.137 123.174 119.950 0.145 0.000 2.390 198 F HA 0.708 5.260 4.527 0.040 0.000 0.361 198 F C 0.969 176.839 175.800 0.117 0.000 1.124 198 F CA -0.134 57.937 58.000 0.120 0.000 1.149 198 F CB 1.281 40.347 39.000 0.111 0.000 1.160 198 F HN 0.758 nan 8.300 nan 0.000 0.501 199 G N 4.052 112.986 108.800 0.224 0.000 3.434 199 G HA2 -0.120 3.858 3.960 0.029 0.000 0.686 199 G HA3 -0.120 3.858 3.960 0.029 0.000 0.686 199 G C -0.677 174.304 174.900 0.134 0.000 1.099 199 G CA -1.079 44.127 45.100 0.177 0.000 0.931 199 G HN 0.672 nan 8.290 nan 0.000 0.520 200 L N 2.542 123.839 121.223 0.123 0.000 3.062 200 L HA 0.417 4.775 4.340 0.029 0.000 0.255 200 L C 1.691 178.614 176.870 0.089 0.000 1.274 200 L CA 0.077 54.982 54.840 0.109 0.000 1.047 200 L CB 0.135 42.283 42.059 0.148 0.000 1.402 200 L HN 0.747 nan 8.230 nan 0.000 0.550 201 G N -0.385 108.463 108.800 0.080 0.000 2.489 201 G HA2 0.288 4.265 3.960 0.029 0.000 0.271 201 G HA3 0.288 4.265 3.960 0.029 0.000 0.271 201 G C 1.091 176.028 174.900 0.063 0.000 1.427 201 G CA 0.242 45.381 45.100 0.064 0.000 1.057 201 G HN 0.237 nan 8.290 nan 0.000 0.532 202 G N -1.367 107.466 108.800 0.056 0.000 2.440 202 G HA2 -0.157 3.821 3.960 0.029 0.000 0.218 202 G HA3 -0.157 3.821 3.960 0.029 0.000 0.218 202 G C 1.653 176.592 174.900 0.065 0.000 1.154 202 G CA 1.528 46.667 45.100 0.064 0.000 0.767 202 G HN 0.422 nan 8.290 nan 0.000 0.552 203 V N 1.394 121.343 119.914 0.059 0.000 2.307 203 V HA -0.020 4.118 4.120 0.029 0.000 0.245 203 V C 3.127 179.231 176.094 0.017 0.000 1.045 203 V CA 1.923 64.250 62.300 0.044 0.000 1.024 203 V CB -1.132 30.730 31.823 0.066 0.000 0.651 203 V HN 0.423 nan 8.190 nan 0.000 0.449 204 G N -0.139 108.685 108.800 0.040 0.000 2.422 204 G HA2 -0.175 3.803 3.960 0.029 0.000 0.218 204 G HA3 -0.175 3.803 3.960 0.029 0.000 0.218 204 G C 1.602 176.503 174.900 0.001 0.000 1.146 204 G CA 0.749 45.864 45.100 0.025 0.000 0.769 204 G HN 0.457 nan 8.290 nan 0.000 0.547 205 L N 0.843 122.086 121.223 0.034 0.000 2.083 205 L HA -0.101 4.257 4.340 0.029 0.000 0.209 205 L C 3.135 180.027 176.870 0.037 0.000 1.083 205 L CA 1.229 56.096 54.840 0.044 0.000 0.752 205 L CB -0.313 41.790 42.059 0.073 0.000 0.899 205 L HN 0.172 nan 8.230 nan 0.000 0.433 206 S N -0.675 115.038 115.700 0.023 0.000 2.383 206 S HA -0.116 4.372 4.470 0.029 0.000 0.227 206 S C 2.065 176.590 174.600 -0.125 0.000 1.026 206 S CA 0.948 59.138 58.200 -0.017 0.000 0.981 206 S CB -0.146 62.992 63.200 -0.103 0.000 0.818 206 S HN 0.156 nan 8.310 nan 0.000 0.472 207 V N 2.389 122.190 119.914 -0.187 0.000 2.287 207 V HA -0.220 3.918 4.120 0.029 0.000 0.248 207 V C 2.077 177.978 176.094 -0.323 0.000 1.053 207 V CA 1.697 63.778 62.300 -0.365 0.000 1.027 207 V CB -0.706 30.834 31.823 -0.471 0.000 0.646 207 V HN 0.459 nan 8.190 nan 0.000 0.447 208 I N -0.820 119.649 120.570 -0.169 0.000 2.208 208 I HA -0.329 3.859 4.170 0.029 0.000 0.245 208 I C 2.550 178.635 176.117 -0.054 0.000 1.097 208 I CA 1.914 63.154 61.300 -0.100 0.000 1.363 208 I CB -0.327 37.655 38.000 -0.031 0.000 1.051 208 I HN 0.284 nan 8.210 nan 0.000 0.413 209 M N 0.213 119.827 119.600 0.024 0.000 2.108 209 M HA -0.174 4.324 4.480 0.029 0.000 0.261 209 M C 2.369 178.714 176.300 0.077 0.000 1.066 209 M CA 2.175 57.558 55.300 0.139 0.000 1.107 209 M CB -0.925 31.865 32.600 0.317 0.000 1.356 209 M HN 0.388 nan 8.290 nan 0.000 0.406 210 G N -0.646 108.066 108.800 -0.146 0.000 2.402 210 G HA2 -0.190 3.787 3.960 0.029 0.000 0.216 210 G HA3 -0.190 3.787 3.960 0.029 0.000 0.216 210 G C 1.493 176.169 174.900 -0.373 0.000 1.162 210 G CA 0.963 45.719 45.100 -0.573 0.000 0.777 210 G HN 0.476 nan 8.290 nan 0.000 0.539 211 C N 0.040 119.172 119.300 -0.279 0.000 2.429 211 C HA 0.053 4.531 4.460 0.029 0.000 0.277 211 C C 2.726 177.656 174.990 -0.099 0.000 1.262 211 C CA 1.198 60.105 59.018 -0.186 0.000 1.733 211 C CB -0.576 27.081 27.740 -0.139 0.000 2.010 211 C HN 0.576 nan 8.230 nan 0.000 0.483 212 K N 1.205 121.571 120.400 -0.057 0.000 2.057 212 K HA -0.086 4.251 4.320 0.029 0.000 0.206 212 K C 2.103 178.706 176.600 0.005 0.000 1.050 212 K CA 1.500 57.784 56.287 -0.005 0.000 0.935 212 K CB -0.303 32.215 32.500 0.030 0.000 0.715 212 K HN 0.377 nan 8.250 nan 0.000 0.439 213 A N 0.838 123.663 122.820 0.010 0.000 2.019 213 A HA -0.055 4.283 4.320 0.029 0.000 0.219 213 A C 2.160 179.735 177.584 -0.014 0.000 1.164 213 A CA 1.683 53.745 52.037 0.042 0.000 0.644 213 A CB -0.597 18.470 19.000 0.112 0.000 0.805 213 A HN 0.468 nan 8.150 nan 0.000 0.449 214 A N -1.803 120.967 122.820 -0.084 0.000 2.206 214 A HA 0.400 4.737 4.320 0.029 0.000 0.211 214 A C 1.753 179.309 177.584 -0.047 0.000 1.158 214 A CA 1.212 53.194 52.037 -0.091 0.000 0.761 214 A CB -0.878 18.021 19.000 -0.167 0.000 0.801 214 A HN 1.885 nan 8.150 nan 0.000 0.473 215 G N -1.778 107.009 108.800 -0.022 0.000 2.132 215 G HA2 0.117 4.094 3.960 0.029 0.000 0.228 215 G HA3 0.117 4.094 3.960 0.029 0.000 0.228 215 G C 0.409 175.315 174.900 0.009 0.000 1.000 215 G CA 0.238 45.339 45.100 0.001 0.000 0.693 215 G HN 1.596 nan 8.290 nan 0.000 0.515 216 A N -0.227 122.596 122.820 0.005 0.000 2.531 216 A HA 0.682 5.019 4.320 0.029 0.000 0.236 216 A C 1.693 179.299 177.584 0.036 0.000 1.062 216 A CA 1.161 53.219 52.037 0.036 0.000 0.760 216 A CB 0.397 19.422 19.000 0.041 0.000 0.995 216 A HN 1.833 nan 8.150 nan 0.000 0.501 217 A N 2.824 125.673 122.820 0.048 0.000 1.975 217 A HA 0.189 4.526 4.320 0.029 0.000 0.215 217 A C 1.169 178.773 177.584 0.033 0.000 1.170 217 A CA 0.788 52.847 52.037 0.037 0.000 0.656 217 A CB 0.081 19.103 19.000 0.037 0.000 0.821 217 A HN 0.769 nan 8.150 nan 0.000 0.449 218 R N -0.924 119.601 120.500 0.043 0.000 2.574 218 R HA 0.667 5.025 4.340 0.029 0.000 0.288 218 R C -1.811 174.513 176.300 0.041 0.000 1.004 218 R CA -0.308 55.812 56.100 0.033 0.000 0.895 218 R CB 1.822 32.141 30.300 0.030 0.000 1.191 218 R HN 0.216 nan 8.270 nan 0.000 0.444 219 I N 4.707 125.289 120.570 0.020 0.000 2.503 219 I HA 0.346 4.534 4.170 0.029 0.000 0.282 219 I C -0.545 175.561 176.117 -0.019 0.000 1.059 219 I CA -0.494 60.817 61.300 0.017 0.000 1.081 219 I CB 1.764 39.768 38.000 0.007 0.000 1.210 219 I HN 0.437 nan 8.210 nan 0.000 0.450 220 I N 5.407 125.959 120.570 -0.029 0.000 2.297 220 I HA 0.386 4.573 4.170 0.029 0.000 0.291 220 I C 0.956 176.996 176.117 -0.129 0.000 1.033 220 I CA -0.244 61.001 61.300 -0.091 0.000 1.253 220 I CB 1.210 39.149 38.000 -0.101 0.000 1.396 220 I HN 0.591 nan 8.210 nan 0.000 0.476 221 G N 5.640 114.341 108.800 -0.164 0.000 2.395 221 G HA2 0.540 4.517 3.960 0.029 0.000 0.283 221 G HA3 0.540 4.517 3.960 0.029 0.000 0.283 221 G C -0.614 174.147 174.900 -0.232 0.000 1.178 221 G CA -0.258 44.745 45.100 -0.162 0.000 0.837 221 G HN 0.372 nan 8.290 nan 0.000 0.518 222 V N 2.926 122.723 119.914 -0.195 0.000 2.443 222 V HA 0.539 4.676 4.120 0.029 0.000 0.293 222 V C -0.875 175.253 176.094 0.057 0.000 1.021 222 V CA -0.733 61.452 62.300 -0.192 0.000 0.848 222 V CB 1.655 33.093 31.823 -0.643 0.000 0.998 222 V HN 0.808 nan 8.190 nan 0.000 0.424 223 D N 2.648 123.202 120.400 0.258 0.000 2.717 223 D HA 0.337 4.995 4.640 0.029 0.000 0.223 223 D C 0.604 177.033 176.300 0.216 0.000 1.240 223 D CA -0.489 53.661 54.000 0.250 0.000 0.801 223 D CB 2.561 43.520 40.800 0.265 0.000 1.556 223 D HN 0.507 nan 8.370 nan 0.000 0.462 224 I N -0.144 120.502 120.570 0.126 0.000 3.291 224 I HA 0.166 4.354 4.170 0.029 0.000 0.279 224 I C 0.474 176.582 176.117 -0.016 0.000 1.294 224 I CA 0.231 61.576 61.300 0.077 0.000 1.428 224 I CB -0.067 37.980 38.000 0.079 0.000 1.070 224 I HN -0.037 nan 8.210 nan 0.000 0.478 225 N N 2.834 121.488 118.700 -0.075 0.000 2.546 225 N HA 0.115 4.872 4.740 0.029 0.000 0.238 225 N C 0.859 176.098 175.510 -0.451 0.000 0.984 225 N CA -0.466 52.482 53.050 -0.169 0.000 0.935 225 N CB 1.110 39.544 38.487 -0.089 0.000 1.122 225 N HN 0.402 nan 8.380 nan 0.000 0.510 226 K N 1.662 121.711 120.400 -0.585 0.000 2.362 226 K HA -0.053 4.284 4.320 0.029 0.000 0.200 226 K C -0.014 176.172 176.600 -0.691 0.000 1.046 226 K CA 0.986 56.615 56.287 -1.096 0.000 0.952 226 K CB 0.251 32.409 32.500 -0.570 0.000 0.753 226 K HN 0.228 nan 8.250 nan 0.000 0.466 227 D N 1.429 121.625 120.400 -0.340 0.000 2.350 227 D HA -0.082 4.576 4.640 0.029 0.000 0.216 227 D C 1.249 177.485 176.300 -0.106 0.000 0.968 227 D CA 0.757 54.658 54.000 -0.165 0.000 0.894 227 D CB 0.129 40.876 40.800 -0.088 0.000 0.909 227 D HN 0.204 nan 8.370 nan 0.000 0.520 228 K N -0.003 120.308 120.400 -0.149 0.000 2.418 228 K HA 0.015 4.353 4.320 0.029 0.000 0.195 228 K C 1.536 178.247 176.600 0.185 0.000 1.035 228 K CA 0.068 56.365 56.287 0.017 0.000 1.003 228 K CB -0.108 32.421 32.500 0.048 0.000 0.793 228 K HN 0.176 nan 8.250 nan 0.000 0.494 229 F N 1.180 121.144 119.950 0.023 0.000 2.206 229 F HA 0.001 4.545 4.527 0.028 0.000 0.298 229 F C 2.409 178.221 175.800 0.019 0.000 1.090 229 F CA 0.254 58.265 58.000 0.019 0.000 1.323 229 F CB -1.317 37.694 39.000 0.018 0.000 1.028 229 F HN -0.041 nan 8.300 nan 0.000 0.492 230 A N 0.076 123.015 122.820 0.199 0.000 1.877 230 A HA -0.247 4.090 4.320 0.029 0.000 0.216 230 A C 2.241 179.880 177.584 0.092 0.000 1.186 230 A CA 2.117 54.224 52.037 0.117 0.000 0.620 230 A CB -0.670 18.378 19.000 0.079 0.000 0.822 230 A HN 0.220 nan 8.150 nan 0.000 0.443 231 K N 0.180 120.634 120.400 0.090 0.000 2.097 231 K HA 0.101 4.438 4.320 0.029 0.000 0.205 231 K C 1.930 178.578 176.600 0.079 0.000 1.050 231 K CA 1.496 57.828 56.287 0.074 0.000 0.938 231 K CB -0.585 31.956 32.500 0.068 0.000 0.718 231 K HN 0.310 nan 8.250 nan 0.000 0.442 232 A N 1.009 123.888 122.820 0.098 0.000 1.902 232 A HA -0.189 4.148 4.320 0.029 0.000 0.217 232 A C 1.930 179.543 177.584 0.049 0.000 1.181 232 A CA 1.858 53.942 52.037 0.077 0.000 0.623 232 A CB -0.433 18.623 19.000 0.093 0.000 0.818 232 A HN 0.376 nan 8.150 nan 0.000 0.443 233 K N -0.387 120.042 120.400 0.049 0.000 2.057 233 K HA -0.135 4.202 4.320 0.029 0.000 0.206 233 K C 1.929 178.551 176.600 0.037 0.000 1.050 233 K CA 1.470 57.776 56.287 0.031 0.000 0.935 233 K CB -0.195 32.323 32.500 0.030 0.000 0.715 233 K HN 0.609 nan 8.250 nan 0.000 0.439 234 E N 0.516 120.744 120.200 0.047 0.000 2.118 234 E HA -0.170 4.197 4.350 0.029 0.000 0.195 234 E C 1.800 178.430 176.600 0.050 0.000 0.992 234 E CA 1.642 58.069 56.400 0.045 0.000 0.804 234 E CB -0.018 29.710 29.700 0.047 0.000 0.741 234 E HN 0.255 nan 8.360 nan 0.000 0.458 235 V N -3.985 115.963 119.914 0.056 0.000 3.647 235 V HA 0.429 4.566 4.120 0.029 0.000 0.279 235 V C 1.139 177.267 176.094 0.057 0.000 1.314 235 V CA 0.676 63.017 62.300 0.068 0.000 1.125 235 V CB 0.533 32.406 31.823 0.084 0.000 0.907 235 V HN 0.277 nan 8.190 nan 0.000 0.434 236 G N -0.577 108.247 108.800 0.039 0.000 2.902 236 G HA2 0.131 4.109 3.960 0.029 0.000 0.215 236 G HA3 0.131 4.109 3.960 0.029 0.000 0.215 236 G C 0.412 175.319 174.900 0.011 0.000 0.976 236 G CA -0.007 45.109 45.100 0.028 0.000 0.794 236 G HN 1.300 nan 8.290 nan 0.000 0.557 237 A N 1.149 123.972 122.820 0.005 0.000 2.511 237 A HA 0.551 4.889 4.320 0.029 0.000 0.242 237 A C 1.643 179.215 177.584 -0.019 0.000 1.069 237 A CA 1.587 53.614 52.037 -0.017 0.000 0.763 237 A CB 0.270 19.249 19.000 -0.036 0.000 1.001 237 A HN 1.251 nan 8.150 nan 0.000 0.498 238 T N -0.704 113.836 114.554 -0.025 0.000 3.067 238 T HA 0.217 4.585 4.350 0.029 0.000 0.257 238 T C 0.328 175.003 174.700 -0.042 0.000 1.105 238 T CA 0.816 62.903 62.100 -0.022 0.000 1.104 238 T CB -0.323 68.538 68.868 -0.010 0.000 0.925 238 T HN 0.874 nan 8.240 nan 0.000 0.498 239 E N -0.824 119.330 120.200 -0.076 0.000 2.388 239 E HA 0.513 4.880 4.350 0.029 0.000 0.280 239 E C -1.910 174.564 176.600 -0.209 0.000 1.019 239 E CA -1.092 55.240 56.400 -0.113 0.000 0.806 239 E CB 1.013 30.662 29.700 -0.084 0.000 1.246 239 E HN 0.115 nan 8.360 nan 0.000 0.443 240 C N 0.976 120.071 119.300 -0.342 0.000 2.626 240 C HA 0.782 5.260 4.460 0.029 0.000 0.310 240 C C -0.452 174.184 174.990 -0.590 0.000 1.191 240 C CA -0.524 58.093 59.018 -0.668 0.000 1.517 240 C CB 1.313 28.225 27.740 -1.381 0.000 2.102 240 C HN 0.598 nan 8.230 nan 0.000 0.479 241 V N 1.045 120.692 119.914 -0.445 0.000 2.789 241 V HA 0.690 4.828 4.120 0.029 0.000 0.311 241 V C -0.882 175.305 176.094 0.154 0.000 1.073 241 V CA -0.448 61.813 62.300 -0.064 0.000 0.921 241 V CB 1.921 33.735 31.823 -0.015 0.000 1.009 241 V HN 0.818 nan 8.190 nan 0.000 0.426 242 N N 4.313 123.245 118.700 0.387 0.000 2.469 242 N HA 0.528 5.286 4.740 0.029 0.000 0.253 242 N C -1.932 173.785 175.510 0.345 0.000 0.970 242 N CA -2.363 50.921 53.050 0.390 0.000 0.940 242 N CB 2.072 40.769 38.487 0.349 0.000 1.128 242 N HN 0.375 nan 8.380 nan 0.000 0.503 243 P HA -0.153 nan 4.420 nan 0.000 0.217 243 P C 0.601 178.052 177.300 0.251 0.000 1.148 243 P CA 1.439 64.678 63.100 0.231 0.000 0.828 243 P CB 0.322 32.116 31.700 0.157 0.000 0.783 244 Q N -1.150 118.761 119.800 0.186 0.000 2.436 244 Q HA -0.110 4.248 4.340 0.029 0.000 0.209 244 Q C 0.993 177.052 176.000 0.098 0.000 0.965 244 Q CA 0.741 56.619 55.803 0.126 0.000 0.910 244 Q CB -0.353 28.436 28.738 0.085 0.000 0.980 244 Q HN 0.319 nan 8.270 nan 0.000 0.491 245 D N -0.800 119.664 120.400 0.106 0.000 2.355 245 D HA -0.020 4.637 4.640 0.029 0.000 0.218 245 D C -0.535 175.624 176.300 -0.235 0.000 1.004 245 D CA 0.698 54.645 54.000 -0.089 0.000 0.880 245 D CB 0.251 40.932 40.800 -0.197 0.000 0.911 245 D HN 0.164 nan 8.370 nan 0.000 0.528 246 Y N 0.011 120.333 120.300 0.036 0.000 2.429 246 Y HA 0.281 4.849 4.550 0.031 0.000 0.342 246 Y C 1.459 177.374 175.900 0.026 0.000 1.004 246 Y CA -0.840 57.277 58.100 0.028 0.000 1.075 246 Y CB 1.783 40.260 38.460 0.028 0.000 1.214 246 Y HN -0.401 nan 8.280 nan 0.000 0.455 247 K N 1.231 121.729 120.400 0.164 0.000 2.167 247 K HA 0.023 4.361 4.320 0.029 0.000 0.203 247 K C 0.012 176.675 176.600 0.104 0.000 1.052 247 K CA 0.867 57.216 56.287 0.103 0.000 0.956 247 K CB 0.196 32.734 32.500 0.065 0.000 0.735 247 K HN 0.512 nan 8.250 nan 0.000 0.451 248 K N 1.277 121.753 120.400 0.125 0.000 2.087 248 K HA 0.230 4.568 4.320 0.029 0.000 0.255 248 K C -2.596 174.038 176.600 0.056 0.000 0.988 248 K CA -2.197 54.133 56.287 0.072 0.000 0.915 248 K CB 0.684 33.218 32.500 0.056 0.000 1.043 248 K HN -0.224 nan 8.250 nan 0.000 0.457 249 P HA -0.027 nan 4.420 nan 0.000 0.266 249 P C 0.380 177.669 177.300 -0.019 0.000 1.195 249 P CA 0.003 63.112 63.100 0.016 0.000 0.768 249 P CB 0.405 32.108 31.700 0.006 0.000 0.838 250 I N 2.722 123.285 120.570 -0.011 0.000 2.614 250 I HA -0.240 3.948 4.170 0.029 0.000 0.258 250 I C 2.219 178.316 176.117 -0.033 0.000 1.189 250 I CA 1.331 62.587 61.300 -0.073 0.000 1.462 250 I CB -0.613 37.375 38.000 -0.019 0.000 1.092 250 I HN 0.419 nan 8.210 nan 0.000 0.442 251 Q N -0.121 119.689 119.800 0.016 0.000 2.135 251 Q HA -0.259 4.099 4.340 0.029 0.000 0.204 251 Q C 1.733 177.710 176.000 -0.038 0.000 0.981 251 Q CA 1.902 57.708 55.803 0.005 0.000 0.856 251 Q CB -0.719 28.007 28.738 -0.021 0.000 0.902 251 Q HN 0.579 nan 8.270 nan 0.000 0.425 252 E N 0.836 121.007 120.200 -0.048 0.000 2.072 252 E HA -0.118 4.250 4.350 0.029 0.000 0.191 252 E C 2.238 178.795 176.600 -0.073 0.000 0.985 252 E CA 1.321 57.690 56.400 -0.052 0.000 0.801 252 E CB 0.008 29.687 29.700 -0.036 0.000 0.750 252 E HN 0.192 nan 8.360 nan 0.000 0.452 253 V N 1.702 121.542 119.914 -0.123 0.000 2.287 253 V HA -0.276 3.862 4.120 0.029 0.000 0.248 253 V C 2.345 178.350 176.094 -0.148 0.000 1.053 253 V CA 1.628 63.813 62.300 -0.192 0.000 1.027 253 V CB -0.471 31.067 31.823 -0.474 0.000 0.646 253 V HN 0.256 nan 8.190 nan 0.000 0.447 254 L N -0.522 120.624 121.223 -0.129 0.000 2.141 254 L HA -0.136 4.222 4.340 0.029 0.000 0.209 254 L C 2.611 179.445 176.870 -0.059 0.000 1.094 254 L CA 1.678 56.465 54.840 -0.089 0.000 0.763 254 L CB -0.880 41.150 42.059 -0.048 0.000 0.908 254 L HN 0.361 nan 8.230 nan 0.000 0.437 255 T N -0.618 113.902 114.554 -0.057 0.000 2.708 255 T HA -0.193 4.174 4.350 0.029 0.000 0.266 255 T C 1.710 176.382 174.700 -0.048 0.000 1.037 255 T CA 1.450 63.516 62.100 -0.056 0.000 1.146 255 T CB -0.153 68.678 68.868 -0.062 0.000 0.865 255 T HN 0.401 nan 8.240 nan 0.000 0.435 256 E N 0.838 121.011 120.200 -0.045 0.000 2.051 256 E HA -0.080 4.288 4.350 0.029 0.000 0.192 256 E C 2.233 178.818 176.600 -0.025 0.000 0.991 256 E CA 1.126 57.508 56.400 -0.031 0.000 0.799 256 E CB -0.270 29.415 29.700 -0.024 0.000 0.748 256 E HN 0.462 nan 8.360 nan 0.000 0.449 257 M N 0.607 120.187 119.600 -0.034 0.000 2.213 257 M HA -0.124 4.374 4.480 0.029 0.000 0.263 257 M C 2.082 178.372 176.300 -0.018 0.000 1.062 257 M CA 1.421 56.706 55.300 -0.025 0.000 1.105 257 M CB -0.086 32.490 32.600 -0.040 0.000 1.385 257 M HN 0.048 nan 8.290 nan 0.000 0.417 258 S N -0.788 114.899 115.700 -0.022 0.000 2.634 258 S HA 0.120 4.607 4.470 0.029 0.000 0.221 258 S C 0.314 174.908 174.600 -0.010 0.000 0.952 258 S CA -0.448 57.745 58.200 -0.012 0.000 0.930 258 S CB -0.437 62.754 63.200 -0.015 0.000 0.780 258 S HN 0.499 nan 8.310 nan 0.000 0.498 259 N N 1.421 120.114 118.700 -0.013 0.000 2.725 259 N HA -0.177 4.581 4.740 0.029 0.000 0.251 259 N C 0.716 176.215 175.510 -0.019 0.000 1.031 259 N CA 1.053 54.097 53.050 -0.010 0.000 0.720 259 N CB -1.680 36.808 38.487 0.001 0.000 0.930 259 N HN 1.049 nan 8.380 nan 0.000 0.543 260 G N -2.083 106.695 108.800 -0.037 0.000 2.198 260 G HA2 0.338 4.316 3.960 0.029 0.000 0.156 260 G HA3 0.338 4.316 3.960 0.029 0.000 0.156 260 G C 0.287 175.127 174.900 -0.099 0.000 1.012 260 G CA 0.358 45.421 45.100 -0.062 0.000 0.692 260 G HN 1.449 nan 8.290 nan 0.000 0.492 261 G N -1.814 106.934 108.800 -0.086 0.000 2.465 261 G HA2 0.506 4.484 3.960 0.029 0.000 0.681 261 G HA3 0.506 4.484 3.960 0.029 0.000 0.681 261 G C -0.048 174.798 174.900 -0.089 0.000 1.340 261 G CA 0.159 45.193 45.100 -0.111 0.000 0.884 261 G HN 1.885 nan 8.290 nan 0.000 0.650 262 V N -0.857 119.013 119.914 -0.074 0.000 3.083 262 V HA 0.607 4.744 4.120 0.029 0.000 0.306 262 V C 1.086 177.124 176.094 -0.094 0.000 1.077 262 V CA 0.621 62.899 62.300 -0.037 0.000 1.073 262 V CB 1.594 33.426 31.823 0.014 0.000 1.081 262 V HN 0.724 nan 8.190 nan 0.000 0.474 263 D N 0.996 121.353 120.400 -0.072 0.000 2.123 263 D HA 0.071 4.729 4.640 0.029 0.000 0.200 263 D C -0.083 175.774 176.300 -0.738 0.000 0.976 263 D CA 1.947 55.762 54.000 -0.309 0.000 0.831 263 D CB 0.096 40.754 40.800 -0.236 0.000 0.974 263 D HN 0.577 nan 8.370 nan 0.000 0.469 264 F N -0.002 119.954 119.950 0.010 0.000 2.557 264 F HA 0.243 4.787 4.527 0.028 0.000 0.316 264 F C 0.043 175.765 175.800 -0.130 0.000 1.141 264 F CA -0.999 56.941 58.000 -0.100 0.000 0.922 264 F CB 2.062 41.042 39.000 -0.032 0.000 1.194 264 F HN -0.310 nan 8.300 nan 0.000 0.443 265 S N 1.657 117.264 115.700 -0.154 0.000 2.599 265 S HA 0.887 5.375 4.470 0.029 0.000 0.294 265 S C -1.386 172.979 174.600 -0.390 0.000 1.094 265 S CA -0.701 57.465 58.200 -0.057 0.000 0.931 265 S CB 1.847 65.096 63.200 0.081 0.000 1.093 265 S HN 0.332 nan 8.310 nan 0.000 0.488 266 F N 0.480 120.572 119.950 0.236 0.000 2.539 266 F HA 0.472 5.018 4.527 0.031 0.000 0.318 266 F C 0.139 176.067 175.800 0.213 0.000 1.135 266 F CA -0.629 57.481 58.000 0.184 0.000 0.915 266 F CB 1.935 41.018 39.000 0.138 0.000 1.176 266 F HN 0.605 nan 8.300 nan 0.000 0.440 267 E N 3.086 123.436 120.200 0.249 0.000 2.081 267 E HA 0.406 4.773 4.350 0.029 0.000 0.281 267 E C -0.757 175.964 176.600 0.202 0.000 0.986 267 E CA -0.118 56.385 56.400 0.172 0.000 0.796 267 E CB 1.545 31.271 29.700 0.044 0.000 1.085 267 E HN 0.524 nan 8.360 nan 0.000 0.398 268 V N 6.340 126.390 119.914 0.226 0.000 2.778 268 V HA 0.233 4.371 4.120 0.029 0.000 0.356 268 V C 0.788 176.981 176.094 0.165 0.000 1.283 268 V CA -0.080 62.329 62.300 0.181 0.000 1.247 268 V CB -0.450 31.471 31.823 0.164 0.000 1.408 268 V HN 0.607 nan 8.190 nan 0.000 0.620 269 I N 0.393 121.059 120.570 0.160 0.000 3.669 269 I HA 0.578 4.766 4.170 0.029 0.000 0.255 269 I C 1.629 177.840 176.117 0.157 0.000 1.144 269 I CA 0.734 62.127 61.300 0.155 0.000 1.447 269 I CB 0.609 38.704 38.000 0.157 0.000 1.622 269 I HN 0.415 nan 8.210 nan 0.000 0.435 270 G N 2.306 111.178 108.800 0.120 0.000 2.186 270 G HA2 -0.124 3.854 3.960 0.029 0.000 0.130 270 G HA3 -0.124 3.854 3.960 0.029 0.000 0.130 270 G C -0.152 174.773 174.900 0.043 0.000 1.031 270 G CA -0.640 44.511 45.100 0.086 0.000 0.697 270 G HN 0.205 nan 8.290 nan 0.000 0.494 271 R N -0.385 120.143 120.500 0.047 0.000 2.562 271 R HA 0.619 4.976 4.340 0.029 0.000 0.298 271 R C 1.640 177.953 176.300 0.021 0.000 0.961 271 R CA -0.935 55.184 56.100 0.032 0.000 0.881 271 R CB 1.268 31.597 30.300 0.048 0.000 1.159 271 R HN 0.094 nan 8.270 nan 0.000 0.450 272 L N 1.883 123.115 121.223 0.014 0.000 2.012 272 L HA -0.283 4.074 4.340 0.029 0.000 0.210 272 L C 2.094 178.978 176.870 0.024 0.000 1.073 272 L CA 1.668 56.521 54.840 0.021 0.000 0.748 272 L CB -0.485 41.584 42.059 0.016 0.000 0.891 272 L HN 0.784 nan 8.230 nan 0.000 0.431 273 D N -0.350 120.059 120.400 0.015 0.000 2.144 273 D HA -0.191 4.466 4.640 0.029 0.000 0.200 273 D C 1.874 178.158 176.300 -0.026 0.000 0.978 273 D CA 2.051 56.054 54.000 0.005 0.000 0.833 273 D CB -0.521 40.288 40.800 0.016 0.000 0.961 273 D HN 0.433 nan 8.370 nan 0.000 0.470 274 T N -1.387 113.148 114.554 -0.032 0.000 2.951 274 T HA -0.015 4.352 4.350 0.029 0.000 0.268 274 T C 2.330 176.901 174.700 -0.214 0.000 1.073 274 T CA 0.586 62.609 62.100 -0.128 0.000 1.134 274 T CB -0.388 68.460 68.868 -0.034 0.000 0.884 274 T HN 0.065 nan 8.240 nan 0.000 0.479 275 M N 0.956 120.522 119.600 -0.056 0.000 2.080 275 M HA -0.059 4.438 4.480 0.029 0.000 0.260 275 M C 2.453 178.783 176.300 0.050 0.000 1.068 275 M CA 1.428 56.758 55.300 0.051 0.000 1.109 275 M CB -0.604 32.087 32.600 0.152 0.000 1.342 275 M HN 0.147 nan 8.290 nan 0.000 0.405 276 V N -0.447 119.472 119.914 0.008 0.000 2.358 276 V HA -0.208 3.929 4.120 0.029 0.000 0.246 276 V C 2.303 178.278 176.094 -0.199 0.000 1.047 276 V CA 2.106 64.349 62.300 -0.095 0.000 1.035 276 V CB -1.052 30.745 31.823 -0.043 0.000 0.658 276 V HN 0.490 nan 8.190 nan 0.000 0.452 277 T N 0.603 115.043 114.554 -0.189 0.000 2.746 277 T HA -0.175 4.193 4.350 0.029 0.000 0.267 277 T C 2.087 176.599 174.700 -0.315 0.000 1.039 277 T CA 1.729 63.706 62.100 -0.205 0.000 1.142 277 T CB -0.426 68.355 68.868 -0.145 0.000 0.866 277 T HN 0.568 nan 8.240 nan 0.000 0.444 278 A N 1.157 123.643 122.820 -0.557 0.000 1.902 278 A HA -0.027 4.311 4.320 0.029 0.000 0.217 278 A C 2.239 179.651 177.584 -0.287 0.000 1.181 278 A CA 1.370 53.069 52.037 -0.564 0.000 0.623 278 A CB -0.781 17.834 19.000 -0.642 0.000 0.818 278 A HN 0.426 nan 8.150 nan 0.000 0.443 279 L N -0.011 120.993 121.223 -0.364 0.000 2.017 279 L HA -0.099 4.258 4.340 0.029 0.000 0.208 279 L C 2.457 179.100 176.870 -0.377 0.000 1.073 279 L CA 2.672 57.195 54.840 -0.528 0.000 0.745 279 L CB -0.681 40.752 42.059 -1.042 0.000 0.894 279 L HN 0.269 nan 8.230 nan 0.000 0.432 280 S N -0.908 114.606 115.700 -0.310 0.000 2.399 280 S HA -0.213 4.274 4.470 0.029 0.000 0.231 280 S C 2.091 176.593 174.600 -0.164 0.000 1.022 280 S CA 1.293 59.358 58.200 -0.225 0.000 0.983 280 S CB -0.990 62.104 63.200 -0.176 0.000 0.803 280 S HN 0.833 nan 8.310 nan 0.000 0.480 281 C N 1.742 120.972 119.300 -0.117 0.000 2.500 281 C HA 0.282 4.759 4.460 0.029 0.000 0.273 281 C C 1.605 176.545 174.990 -0.084 0.000 1.428 281 C CA -1.285 57.701 59.018 -0.055 0.000 1.766 281 C CB -2.406 25.376 27.740 0.069 0.000 1.817 281 C HN 0.679 nan 8.230 nan 0.000 0.543 282 C N 1.040 120.257 119.300 -0.139 0.000 2.534 282 C HA 0.425 4.902 4.460 0.029 0.000 0.385 282 C C 0.592 175.440 174.990 -0.238 0.000 1.264 282 C CA -0.598 58.314 59.018 -0.177 0.000 2.342 282 C CB 0.085 27.704 27.740 -0.202 0.000 2.564 282 C HN 0.674 nan 8.230 nan 0.000 0.603 283 Q N 1.890 121.505 119.800 -0.308 0.000 2.315 283 Q HA 0.006 4.364 4.340 0.029 0.000 0.289 283 Q C 1.396 177.136 176.000 -0.433 0.000 1.044 283 Q CA 0.982 56.525 55.803 -0.432 0.000 0.920 283 Q CB 0.752 29.055 28.738 -0.724 0.000 1.214 283 Q HN 1.023 nan 8.270 nan 0.000 0.392 284 E N 2.997 122.993 120.200 -0.339 0.000 2.204 284 E HA -0.149 4.218 4.350 0.029 0.000 0.194 284 E C 0.970 177.429 176.600 -0.235 0.000 0.989 284 E CA 1.204 57.454 56.400 -0.250 0.000 0.824 284 E CB 0.016 29.606 29.700 -0.184 0.000 0.756 284 E HN 0.569 nan 8.360 nan 0.000 0.477 285 A N 0.500 123.139 122.820 -0.300 0.000 1.997 285 A HA 0.056 4.394 4.320 0.029 0.000 0.212 285 A C 1.244 178.779 177.584 -0.082 0.000 1.178 285 A CA 0.713 52.652 52.037 -0.163 0.000 0.698 285 A CB -0.202 18.748 19.000 -0.083 0.000 0.842 285 A HN 0.549 nan 8.150 nan 0.000 0.458 286 Y N -3.175 117.062 120.300 -0.105 0.000 2.729 286 Y HA 0.514 5.083 4.550 0.031 0.000 0.266 286 Y C 0.717 176.506 175.900 -0.185 0.000 1.064 286 Y CA -1.109 56.919 58.100 -0.120 0.000 1.251 286 Y CB -0.804 37.593 38.460 -0.105 0.000 1.379 286 Y HN 0.101 nan 8.280 nan 0.000 0.569 287 G N 1.409 110.050 108.800 -0.264 0.000 2.594 287 G HA2 0.445 4.423 3.960 0.029 0.000 0.243 287 G HA3 0.445 4.423 3.960 0.029 0.000 0.243 287 G C -0.987 173.785 174.900 -0.212 0.000 1.229 287 G CA -0.079 44.860 45.100 -0.268 0.000 0.843 287 G HN 0.117 nan 8.290 nan 0.000 0.578 288 V N 0.335 120.091 119.914 -0.262 0.000 2.588 288 V HA 0.591 4.728 4.120 0.029 0.000 0.304 288 V C -0.014 176.001 176.094 -0.132 0.000 1.042 288 V CA -0.735 61.488 62.300 -0.128 0.000 0.877 288 V CB 1.802 33.617 31.823 -0.012 0.000 0.996 288 V HN 0.796 nan 8.190 nan 0.000 0.425 289 S N 3.477 119.130 115.700 -0.078 0.000 2.502 289 S HA 0.775 5.263 4.470 0.029 0.000 0.304 289 S C -0.964 173.672 174.600 0.060 0.000 1.097 289 S CA -0.438 57.718 58.200 -0.073 0.000 1.045 289 S CB 1.537 64.672 63.200 -0.109 0.000 1.019 289 S HN 0.489 nan 8.310 nan 0.000 0.481 290 V N 6.488 126.351 119.914 -0.085 0.000 2.409 290 V HA 0.477 4.614 4.120 0.029 0.000 0.291 290 V C -0.197 175.947 176.094 0.084 0.000 1.020 290 V CA -0.688 61.615 62.300 0.004 0.000 0.848 290 V CB 1.378 33.193 31.823 -0.013 0.000 0.990 290 V HN 0.824 nan 8.190 nan 0.000 0.430 291 I N 4.909 125.510 120.570 0.053 0.000 2.352 291 I HA 0.214 4.401 4.170 0.029 0.000 0.290 291 I C 0.773 176.912 176.117 0.037 0.000 1.036 291 I CA 0.071 61.391 61.300 0.032 0.000 1.336 291 I CB 1.358 39.308 38.000 -0.084 0.000 1.407 291 I HN 0.412 nan 8.210 nan 0.000 0.497 292 V N 5.039 125.006 119.914 0.088 0.000 3.151 292 V HA 0.167 4.305 4.120 0.029 0.000 0.241 292 V C 1.320 177.464 176.094 0.083 0.000 1.173 292 V CA 0.267 62.622 62.300 0.091 0.000 1.154 292 V CB 0.043 31.944 31.823 0.131 0.000 0.898 292 V HN 0.855 nan 8.190 nan 0.000 0.473 293 G N 0.690 109.546 108.800 0.093 0.000 2.491 293 G HA2 0.355 4.333 3.960 0.029 0.000 0.242 293 G HA3 0.355 4.333 3.960 0.029 0.000 0.242 293 G C -0.433 174.511 174.900 0.074 0.000 1.266 293 G CA -0.004 45.159 45.100 0.106 0.000 0.844 293 G HN 0.093 nan 8.290 nan 0.000 0.571 294 V N 5.240 125.221 119.914 0.112 0.000 2.408 294 V HA 0.222 4.360 4.120 0.029 0.000 0.267 294 V C -1.362 174.712 176.094 -0.032 0.000 1.047 294 V CA -1.076 61.256 62.300 0.053 0.000 0.937 294 V CB 1.197 33.096 31.823 0.126 0.000 0.999 294 V HN 0.671 nan 8.190 nan 0.000 0.472 295 P HA 0.368 nan 4.420 nan 0.000 0.276 295 P C -2.816 174.413 177.300 -0.118 0.000 1.252 295 P CA -2.087 60.968 63.100 -0.076 0.000 0.802 295 P CB 0.261 31.927 31.700 -0.058 0.000 1.035 296 P HA 0.126 nan 4.420 nan 0.000 0.271 296 P C -0.369 176.890 177.300 -0.069 0.000 1.216 296 P CA 0.114 63.147 63.100 -0.112 0.000 0.776 296 P CB -0.064 31.586 31.700 -0.082 0.000 0.881 297 D N 1.777 122.141 120.400 -0.060 0.000 2.531 297 D HA -0.006 4.651 4.640 0.029 0.000 0.239 297 D C 0.133 176.416 176.300 -0.028 0.000 1.144 297 D CA 1.159 55.137 54.000 -0.037 0.000 0.869 297 D CB -0.086 40.699 40.800 -0.025 0.000 1.160 297 D HN 0.322 nan 8.370 nan 0.000 0.484 298 S N 0.573 116.259 115.700 -0.023 0.000 3.261 298 S HA -0.260 4.227 4.470 0.029 0.000 0.287 298 S C -0.106 174.482 174.600 -0.019 0.000 1.281 298 S CA 0.708 58.898 58.200 -0.018 0.000 1.053 298 S CB -1.378 61.815 63.200 -0.012 0.000 1.251 298 S HN 0.749 nan 8.310 nan 0.000 0.659 299 Q N 0.910 120.696 119.800 -0.023 0.000 2.241 299 Q HA 0.414 4.772 4.340 0.029 0.000 0.254 299 Q C -0.002 175.986 176.000 -0.020 0.000 0.917 299 Q CA -0.230 55.561 55.803 -0.019 0.000 0.919 299 Q CB 0.801 29.527 28.738 -0.019 0.000 1.237 299 Q HN 0.442 nan 8.270 nan 0.000 0.434 300 N N 1.790 120.482 118.700 -0.013 0.000 2.473 300 N HA 0.318 5.075 4.740 0.029 0.000 0.291 300 N C -0.783 174.728 175.510 0.001 0.000 1.083 300 N CA -0.597 52.447 53.050 -0.010 0.000 0.951 300 N CB 0.931 39.414 38.487 -0.006 0.000 1.164 300 N HN 0.303 nan 8.380 nan 0.000 0.480 301 L N -0.397 120.832 121.223 0.010 0.000 2.421 301 L HA 0.586 4.944 4.340 0.029 0.000 0.263 301 L C 0.309 177.206 176.870 0.046 0.000 1.122 301 L CA -0.276 54.587 54.840 0.038 0.000 0.804 301 L CB 1.096 43.199 42.059 0.073 0.000 1.150 301 L HN 0.288 nan 8.230 nan 0.000 0.457 302 S N 2.186 117.913 115.700 0.046 0.000 2.454 302 S HA 0.898 5.386 4.470 0.029 0.000 0.306 302 S C -0.544 174.082 174.600 0.043 0.000 1.100 302 S CA -0.663 57.560 58.200 0.038 0.000 1.087 302 S CB 0.622 63.834 63.200 0.020 0.000 1.019 302 S HN 0.853 nan 8.310 nan 0.000 0.480 303 M N 3.171 122.797 119.600 0.043 0.000 2.578 303 M HA 0.576 5.074 4.480 0.029 0.000 0.276 303 M C -1.173 175.125 176.300 -0.004 0.000 1.245 303 M CA -0.778 54.530 55.300 0.013 0.000 0.871 303 M CB 1.124 33.740 32.600 0.026 0.000 1.722 303 M HN 0.388 nan 8.290 nan 0.000 0.473 304 N N 2.487 121.163 118.700 -0.039 0.000 2.408 304 N HA 0.402 5.159 4.740 0.029 0.000 0.257 304 N C -1.983 173.498 175.510 -0.048 0.000 1.064 304 N CA -1.749 51.277 53.050 -0.039 0.000 0.952 304 N CB 1.259 39.716 38.487 -0.051 0.000 1.093 304 N HN 0.584 nan 8.380 nan 0.000 0.490 305 P HA -0.097 nan 4.420 nan 0.000 0.228 305 P C 1.409 178.685 177.300 -0.039 0.000 1.151 305 P CA 0.607 63.696 63.100 -0.019 0.000 0.770 305 P CB 0.290 31.993 31.700 0.004 0.000 0.786 306 M N -0.713 118.859 119.600 -0.047 0.000 2.346 306 M HA -0.070 4.428 4.480 0.029 0.000 0.263 306 M C 2.094 178.345 176.300 -0.082 0.000 1.064 306 M CA 1.036 56.302 55.300 -0.055 0.000 1.083 306 M CB -1.457 31.112 32.600 -0.052 0.000 1.399 306 M HN 0.026 nan 8.290 nan 0.000 0.435 307 L N -0.786 120.371 121.223 -0.111 0.000 2.127 307 L HA -0.230 4.127 4.340 0.029 0.000 0.211 307 L C 2.194 178.970 176.870 -0.157 0.000 1.089 307 L CA 0.975 55.718 54.840 -0.162 0.000 0.757 307 L CB -0.537 41.380 42.059 -0.236 0.000 0.899 307 L HN 0.290 nan 8.230 nan 0.000 0.434 308 L N -1.643 119.513 121.223 -0.112 0.000 2.168 308 L HA -0.109 4.248 4.340 0.029 0.000 0.203 308 L C 2.365 179.205 176.870 -0.050 0.000 1.078 308 L CA 0.162 54.959 54.840 -0.072 0.000 0.780 308 L CB -0.309 41.741 42.059 -0.015 0.000 0.939 308 L HN 0.144 nan 8.230 nan 0.000 0.451 309 L N 0.376 121.574 121.223 -0.043 0.000 2.079 309 L HA -0.219 4.138 4.340 0.029 0.000 0.210 309 L C 2.758 179.604 176.870 -0.039 0.000 1.081 309 L CA 2.027 56.848 54.840 -0.032 0.000 0.752 309 L CB -0.432 41.610 42.059 -0.028 0.000 0.896 309 L HN 0.358 nan 8.230 nan 0.000 0.433 310 S N -1.600 114.066 115.700 -0.057 0.000 2.447 310 S HA 0.113 4.601 4.470 0.029 0.000 0.233 310 S C 1.573 176.137 174.600 -0.060 0.000 1.006 310 S CA 0.734 58.897 58.200 -0.062 0.000 0.957 310 S CB -0.164 62.985 63.200 -0.085 0.000 0.773 310 S HN 0.655 nan 8.310 nan 0.000 0.507 311 G N 0.386 109.150 108.800 -0.061 0.000 2.559 311 G HA2 -0.086 3.892 3.960 0.029 0.000 0.202 311 G HA3 -0.086 3.892 3.960 0.029 0.000 0.202 311 G C 0.071 174.935 174.900 -0.060 0.000 0.992 311 G CA -0.667 44.405 45.100 -0.046 0.000 0.764 311 G HN 0.429 nan 8.290 nan 0.000 0.525 312 R N 0.704 121.145 120.500 -0.098 0.000 2.784 312 R HA 0.484 4.842 4.340 0.029 0.000 0.266 312 R C -0.369 175.899 176.300 -0.053 0.000 1.044 312 R CA 0.722 56.753 56.100 -0.115 0.000 1.151 312 R CB 0.350 30.540 30.300 -0.183 0.000 1.037 312 R HN 0.129 nan 8.270 nan 0.000 0.478 313 T N 1.514 116.046 114.554 -0.036 0.000 2.792 313 T HA 0.243 4.610 4.350 0.029 0.000 0.280 313 T C -1.316 173.444 174.700 0.100 0.000 0.990 313 T CA -0.482 61.639 62.100 0.036 0.000 0.960 313 T CB 0.863 69.752 68.868 0.035 0.000 0.939 313 T HN 0.393 nan 8.240 nan 0.000 0.439 314 W N 5.467 126.732 121.300 -0.059 0.000 2.600 314 W HA 0.612 5.260 4.660 -0.020 0.000 0.325 314 W C -0.653 175.833 176.519 -0.055 0.000 1.034 314 W CA -1.603 55.702 57.345 -0.067 0.000 1.226 314 W CB 0.999 30.419 29.460 -0.067 0.000 1.379 314 W HN 0.691 nan 8.180 nan 0.000 0.466 315 K N 3.838 124.310 120.400 0.120 0.000 2.522 315 K HA 0.931 5.269 4.320 0.029 0.000 0.275 315 K C -0.687 175.843 176.600 -0.117 0.000 1.006 315 K CA -0.951 55.310 56.287 -0.043 0.000 0.890 315 K CB 1.815 34.315 32.500 0.001 0.000 1.475 315 K HN 0.541 nan 8.250 nan 0.000 0.441 316 G N -0.478 108.237 108.800 -0.142 0.000 2.798 316 G HA2 0.817 4.795 3.960 0.029 0.000 0.286 316 G HA3 0.817 4.795 3.960 0.029 0.000 0.286 316 G C -1.681 173.160 174.900 -0.099 0.000 1.389 316 G CA -0.676 44.350 45.100 -0.123 0.000 0.894 316 G HN 0.813 nan 8.290 nan 0.000 0.488 317 A N -0.596 122.174 122.820 -0.082 0.000 2.612 317 A HA 0.674 5.012 4.320 0.029 0.000 0.293 317 A C -1.478 176.071 177.584 -0.058 0.000 1.075 317 A CA -0.538 51.450 52.037 -0.082 0.000 0.680 317 A CB 1.317 20.288 19.000 -0.049 0.000 1.279 317 A HN 0.619 nan 8.150 nan 0.000 0.411 318 I N 1.205 121.737 120.570 -0.063 0.000 2.392 318 I HA 0.407 4.595 4.170 0.029 0.000 0.295 318 I C 0.474 176.736 176.117 0.242 0.000 0.985 318 I CA -0.068 61.275 61.300 0.071 0.000 1.221 318 I CB 0.761 38.736 38.000 -0.042 0.000 1.366 318 I HN 0.906 nan 8.210 nan 0.000 0.467 319 F N 5.742 125.797 119.950 0.174 0.000 3.091 319 F HA -0.248 4.295 4.527 0.028 0.000 0.288 319 F C 1.250 177.137 175.800 0.145 0.000 0.907 319 F CA 0.978 59.085 58.000 0.179 0.000 1.028 319 F CB -1.213 37.790 39.000 0.006 0.000 1.022 319 F HN 0.896 nan 8.300 nan 0.000 0.665 320 G N -0.149 108.646 108.800 -0.009 0.000 2.168 320 G HA2 0.071 4.048 3.960 0.029 0.000 0.257 320 G HA3 0.071 4.048 3.960 0.029 0.000 0.257 320 G C 2.250 176.929 174.900 -0.368 0.000 0.997 320 G CA 1.171 46.146 45.100 -0.208 0.000 0.708 320 G HN 2.325 nan 8.290 nan 0.000 0.520 321 G N -2.000 106.705 108.800 -0.157 0.000 2.189 321 G HA2 -0.231 3.747 3.960 0.029 0.000 0.267 321 G HA3 -0.231 3.747 3.960 0.029 0.000 0.267 321 G C 0.351 175.189 174.900 -0.103 0.000 0.975 321 G CA 0.587 45.602 45.100 -0.142 0.000 0.644 321 G HN 1.188 nan 8.290 nan 0.000 0.537 322 F N 1.640 121.593 119.950 0.005 0.000 2.456 322 F HA 0.423 4.968 4.527 0.030 0.000 0.358 322 F C 1.298 177.198 175.800 0.166 0.000 1.095 322 F CA -0.436 57.587 58.000 0.038 0.000 1.216 322 F CB 0.830 39.772 39.000 -0.097 0.000 1.125 322 F HN -0.076 nan 8.300 nan 0.000 0.549 323 K N 2.279 122.869 120.400 0.317 0.000 2.419 323 K HA 0.031 4.368 4.320 0.029 0.000 0.282 323 K C 1.189 177.931 176.600 0.237 0.000 1.056 323 K CA 0.224 56.643 56.287 0.221 0.000 1.035 323 K CB 0.540 33.133 32.500 0.154 0.000 0.921 323 K HN 0.797 nan 8.250 nan 0.000 0.472 324 S N 3.423 119.234 115.700 0.186 0.000 2.355 324 S HA -0.211 4.276 4.470 0.029 0.000 0.222 324 S C 1.903 176.562 174.600 0.098 0.000 1.031 324 S CA 0.941 59.242 58.200 0.168 0.000 0.993 324 S CB -0.054 63.074 63.200 -0.121 0.000 0.859 324 S HN 0.649 nan 8.310 nan 0.000 0.453 325 K N 0.980 121.406 120.400 0.043 0.000 2.167 325 K HA -0.055 4.283 4.320 0.029 0.000 0.203 325 K C 1.403 178.029 176.600 0.044 0.000 1.052 325 K CA 1.336 57.639 56.287 0.026 0.000 0.956 325 K CB -0.162 32.341 32.500 0.005 0.000 0.735 325 K HN 0.262 nan 8.250 nan 0.000 0.451 326 D N -0.110 120.327 120.400 0.061 0.000 2.117 326 D HA -0.088 4.570 4.640 0.029 0.000 0.198 326 D C 1.802 178.138 176.300 0.059 0.000 0.982 326 D CA 1.198 55.235 54.000 0.062 0.000 0.828 326 D CB -0.024 40.824 40.800 0.079 0.000 0.967 326 D HN 0.104 nan 8.370 nan 0.000 0.464 327 S N -0.229 115.512 115.700 0.070 0.000 2.388 327 S HA -0.024 4.463 4.470 0.029 0.000 0.223 327 S C 2.325 176.887 174.600 -0.063 0.000 1.034 327 S CA 0.087 58.279 58.200 -0.014 0.000 0.963 327 S CB -0.014 63.146 63.200 -0.067 0.000 0.827 327 S HN 0.038 nan 8.310 nan 0.000 0.481 328 V N 3.152 123.078 119.914 0.019 0.000 2.287 328 V HA -0.127 4.010 4.120 0.029 0.000 0.248 328 V C -0.831 175.279 176.094 0.026 0.000 1.053 328 V CA 1.902 64.227 62.300 0.041 0.000 1.027 328 V CB -1.604 30.280 31.823 0.101 0.000 0.646 328 V HN 0.338 nan 8.190 nan 0.000 0.447 329 P HA -0.119 nan 4.420 nan 0.000 0.218 329 P C 1.535 178.851 177.300 0.028 0.000 1.149 329 P CA 1.316 64.433 63.100 0.027 0.000 0.817 329 P CB -0.038 31.677 31.700 0.024 0.000 0.785 330 K N -0.597 119.816 120.400 0.021 0.000 2.097 330 K HA -0.043 4.294 4.320 0.029 0.000 0.205 330 K C 2.040 178.669 176.600 0.049 0.000 1.050 330 K CA 1.050 57.355 56.287 0.030 0.000 0.938 330 K CB -0.668 31.849 32.500 0.029 0.000 0.718 330 K HN 0.149 nan 8.250 nan 0.000 0.442 331 L N 0.590 121.831 121.223 0.030 0.000 2.093 331 L HA -0.180 4.178 4.340 0.029 0.000 0.208 331 L C 2.303 179.290 176.870 0.195 0.000 1.085 331 L CA 0.805 55.721 54.840 0.127 0.000 0.755 331 L CB -0.423 41.636 42.059 0.001 0.000 0.904 331 L HN -0.017 nan 8.230 nan 0.000 0.435 332 V N 0.076 120.055 119.914 0.108 0.000 2.343 332 V HA -0.310 3.828 4.120 0.029 0.000 0.247 332 V C 2.757 178.895 176.094 0.073 0.000 1.051 332 V CA 1.861 64.221 62.300 0.099 0.000 1.036 332 V CB -0.923 30.937 31.823 0.063 0.000 0.654 332 V HN 0.492 nan 8.190 nan 0.000 0.451 333 A N -0.106 122.737 122.820 0.038 0.000 1.902 333 A HA -0.252 4.085 4.320 0.029 0.000 0.217 333 A C 1.983 179.540 177.584 -0.045 0.000 1.181 333 A CA 2.036 54.073 52.037 0.000 0.000 0.623 333 A CB -0.616 18.387 19.000 0.006 0.000 0.818 333 A HN 0.547 nan 8.150 nan 0.000 0.443 334 D N -1.076 119.314 120.400 -0.017 0.000 2.117 334 D HA -0.129 4.528 4.640 0.029 0.000 0.197 334 D C 1.587 177.662 176.300 -0.376 0.000 0.987 334 D CA 1.180 55.134 54.000 -0.077 0.000 0.829 334 D CB -0.481 40.389 40.800 0.117 0.000 0.961 334 D HN 0.455 nan 8.370 nan 0.000 0.460 335 F N 1.443 120.980 119.950 -0.688 0.000 2.095 335 F HA -0.200 4.345 4.527 0.030 0.000 0.298 335 F C 2.139 177.664 175.800 -0.459 0.000 1.104 335 F CA 1.207 58.662 58.000 -0.909 0.000 1.232 335 F CB -0.215 38.368 39.000 -0.694 0.000 0.987 335 F HN -0.179 nan 8.300 nan 0.000 0.475 336 M N 0.221 119.591 119.600 -0.385 0.000 2.267 336 M HA -0.104 4.393 4.480 0.029 0.000 0.263 336 M C 2.129 178.225 176.300 -0.340 0.000 1.063 336 M CA 1.495 56.582 55.300 -0.356 0.000 1.090 336 M CB -2.006 30.510 32.600 -0.139 0.000 1.392 336 M HN 0.325 nan 8.290 nan 0.000 0.422 337 A N -0.320 122.324 122.820 -0.293 0.000 2.307 337 A HA 0.101 4.439 4.320 0.029 0.000 0.218 337 A C 0.874 178.304 177.584 -0.256 0.000 1.228 337 A CA 0.014 51.922 52.037 -0.216 0.000 0.857 337 A CB -0.314 18.605 19.000 -0.135 0.000 0.897 337 A HN 0.557 nan 8.150 nan 0.000 0.495 338 K N -1.153 119.007 120.400 -0.401 0.000 3.230 338 K HA -0.204 4.134 4.320 0.029 0.000 0.285 338 K C 0.541 176.987 176.600 -0.256 0.000 1.196 338 K CA 1.241 57.308 56.287 -0.366 0.000 0.838 338 K CB -1.563 30.787 32.500 -0.251 0.000 1.262 338 K HN 0.603 nan 8.250 nan 0.000 0.492 339 K N 0.110 120.342 120.400 -0.281 0.000 2.296 339 K HA -0.008 4.330 4.320 0.029 0.000 0.200 339 K C 0.603 177.230 176.600 0.046 0.000 1.048 339 K CA 1.223 57.458 56.287 -0.088 0.000 0.966 339 K CB -0.009 32.488 32.500 -0.005 0.000 0.754 339 K HN 0.357 nan 8.250 nan 0.000 0.466 340 F N -2.123 117.799 119.950 -0.047 0.000 2.686 340 F HA 0.666 5.211 4.527 0.031 0.000 0.311 340 F C -1.558 174.233 175.800 -0.016 0.000 1.128 340 F CA -1.879 56.099 58.000 -0.038 0.000 0.946 340 F CB 0.896 39.813 39.000 -0.138 0.000 1.336 340 F HN -0.308 nan 8.300 nan 0.000 0.457 341 A N 1.676 124.656 122.820 0.266 0.000 2.337 341 A HA 0.782 5.119 4.320 0.029 0.000 0.329 341 A C -0.436 177.269 177.584 0.201 0.000 1.146 341 A CA -0.711 51.453 52.037 0.211 0.000 0.800 341 A CB 1.175 20.257 19.000 0.136 0.000 1.220 341 A HN 0.989 nan 8.150 nan 0.000 0.472 342 L N 0.385 121.709 121.223 0.170 0.000 2.537 342 L HA 0.095 4.453 4.340 0.029 0.000 0.224 342 L C 1.132 178.023 176.870 0.035 0.000 1.065 342 L CA 0.142 54.979 54.840 -0.005 0.000 0.860 342 L CB -0.078 41.822 42.059 -0.264 0.000 1.086 342 L HN 0.655 nan 8.230 nan 0.000 0.482 343 D N 0.973 121.417 120.400 0.074 0.000 2.158 343 D HA -0.149 4.508 4.640 0.029 0.000 0.197 343 D C -0.634 175.694 176.300 0.046 0.000 0.995 343 D CA 1.378 55.408 54.000 0.051 0.000 0.846 343 D CB -1.213 39.619 40.800 0.053 0.000 0.941 343 D HN 0.247 nan 8.370 nan 0.000 0.456 344 P HA -0.068 nan 4.420 nan 0.000 0.221 344 P C 1.481 178.817 177.300 0.060 0.000 1.145 344 P CA 0.718 63.855 63.100 0.061 0.000 0.795 344 P CB -0.043 31.705 31.700 0.080 0.000 0.775 345 L N -1.895 119.367 121.223 0.066 0.000 2.341 345 L HA 0.055 4.413 4.340 0.029 0.000 0.214 345 L C 1.075 177.973 176.870 0.047 0.000 1.115 345 L CA 0.314 55.193 54.840 0.066 0.000 0.820 345 L CB -0.355 41.754 42.059 0.083 0.000 0.944 345 L HN -0.082 nan 8.230 nan 0.000 0.452 346 I N 0.393 120.981 120.570 0.031 0.000 2.297 346 I HA 0.049 4.237 4.170 0.029 0.000 0.291 346 I C 1.182 177.300 176.117 0.001 0.000 1.033 346 I CA -0.070 61.242 61.300 0.020 0.000 1.253 346 I CB 1.488 39.492 38.000 0.007 0.000 1.396 346 I HN 0.058 nan 8.210 nan 0.000 0.476 347 T N 0.470 115.035 114.554 0.019 0.000 2.990 347 T HA 0.216 4.584 4.350 0.029 0.000 0.249 347 T C 0.345 174.834 174.700 -0.352 0.000 1.039 347 T CA 0.261 62.309 62.100 -0.088 0.000 1.036 347 T CB 0.019 68.911 68.868 0.039 0.000 0.994 347 T HN 0.507 nan 8.240 nan 0.000 0.489 348 H N -0.444 118.613 119.070 -0.022 0.000 2.974 348 H HA 0.717 5.291 4.556 0.029 0.000 0.366 348 H C -1.564 173.743 175.328 -0.034 0.000 1.155 348 H CA -0.772 55.258 56.048 -0.030 0.000 1.186 348 H CB 2.283 32.021 29.762 -0.040 0.000 1.799 348 H HN 0.032 nan 8.280 nan 0.000 0.541 349 V N 4.145 124.098 119.914 0.064 0.000 2.525 349 V HA 0.435 4.572 4.120 0.029 0.000 0.299 349 V C -0.716 175.387 176.094 0.014 0.000 1.034 349 V CA -0.550 61.764 62.300 0.023 0.000 0.863 349 V CB 1.446 33.271 31.823 0.004 0.000 0.999 349 V HN 0.503 nan 8.190 nan 0.000 0.423 350 L N 6.026 127.242 121.223 -0.011 0.000 2.371 350 L HA 0.648 5.006 4.340 0.029 0.000 0.262 350 L C -2.529 174.307 176.870 -0.057 0.000 1.006 350 L CA -2.074 52.746 54.840 -0.033 0.000 0.818 350 L CB 3.281 45.308 42.059 -0.054 0.000 1.354 350 L HN 0.376 nan 8.230 nan 0.000 0.415 351 P HA -0.015 nan 4.420 nan 0.000 0.272 351 P C 0.574 177.807 177.300 -0.111 0.000 1.223 351 P CA -0.196 62.867 63.100 -0.062 0.000 0.784 351 P CB 0.615 32.293 31.700 -0.036 0.000 0.923 352 F N 2.740 122.491 119.950 -0.332 0.000 2.147 352 F HA -0.261 4.283 4.527 0.029 0.000 0.301 352 F C 1.686 177.321 175.800 -0.274 0.000 1.084 352 F CA 1.992 59.717 58.000 -0.459 0.000 1.268 352 F CB -0.678 37.843 39.000 -0.799 0.000 1.009 352 F HN 0.278 nan 8.300 nan 0.000 0.486 353 E N 0.277 120.298 120.200 -0.299 0.000 2.267 353 E HA -0.185 4.183 4.350 0.029 0.000 0.197 353 E C 1.388 177.811 176.600 -0.294 0.000 0.998 353 E CA 1.309 57.525 56.400 -0.306 0.000 0.830 353 E CB -0.325 29.311 29.700 -0.107 0.000 0.751 353 E HN 0.425 nan 8.360 nan 0.000 0.491 354 K N 0.296 120.548 120.400 -0.247 0.000 2.596 354 K HA 0.183 4.521 4.320 0.029 0.000 0.211 354 K C 1.388 177.863 176.600 -0.210 0.000 1.046 354 K CA -0.164 56.014 56.287 -0.181 0.000 1.202 354 K CB 0.066 32.497 32.500 -0.115 0.000 0.925 354 K HN 0.160 nan 8.250 nan 0.000 0.486 355 I N 1.263 121.624 120.570 -0.347 0.000 2.151 355 I HA -0.407 3.780 4.170 0.029 0.000 0.243 355 I C 1.531 177.613 176.117 -0.057 0.000 1.080 355 I CA 1.615 62.720 61.300 -0.325 0.000 1.339 355 I CB 0.101 37.702 38.000 -0.665 0.000 1.039 355 I HN 0.331 nan 8.210 nan 0.000 0.409 356 N N 0.580 119.254 118.700 -0.044 0.000 2.188 356 N HA -0.256 4.501 4.740 0.029 0.000 0.184 356 N C 1.741 177.292 175.510 0.069 0.000 1.018 356 N CA 1.574 54.667 53.050 0.072 0.000 0.858 356 N CB -0.378 38.122 38.487 0.022 0.000 0.989 356 N HN 0.565 nan 8.380 nan 0.000 0.426 357 E N 0.532 120.727 120.200 -0.007 0.000 2.118 357 E HA -0.136 4.232 4.350 0.029 0.000 0.195 357 E C 1.920 178.492 176.600 -0.047 0.000 0.992 357 E CA 1.306 57.690 56.400 -0.028 0.000 0.804 357 E CB -0.232 29.438 29.700 -0.050 0.000 0.741 357 E HN 0.341 nan 8.360 nan 0.000 0.458 358 G N -0.154 108.609 108.800 -0.061 0.000 2.422 358 G HA2 -0.239 3.739 3.960 0.029 0.000 0.218 358 G HA3 -0.239 3.739 3.960 0.029 0.000 0.218 358 G C 1.223 176.035 174.900 -0.146 0.000 1.146 358 G CA 0.575 45.594 45.100 -0.134 0.000 0.769 358 G HN 0.250 nan 8.290 nan 0.000 0.547 359 F N 1.501 121.404 119.950 -0.079 0.000 2.206 359 F HA 0.043 4.587 4.527 0.028 0.000 0.298 359 F C 2.421 178.205 175.800 -0.027 0.000 1.090 359 F CA 1.170 59.160 58.000 -0.016 0.000 1.323 359 F CB -0.009 39.037 39.000 0.076 0.000 1.028 359 F HN 0.052 nan 8.300 nan 0.000 0.492 360 D N 0.390 120.860 120.400 0.117 0.000 2.133 360 D HA -0.193 4.464 4.640 0.029 0.000 0.195 360 D C 2.454 178.739 176.300 -0.025 0.000 0.997 360 D CA 1.283 55.305 54.000 0.037 0.000 0.840 360 D CB -0.643 40.164 40.800 0.012 0.000 0.947 360 D HN 0.248 nan 8.370 nan 0.000 0.452 361 L N 0.003 121.170 121.223 -0.092 0.000 2.046 361 L HA -0.166 4.191 4.340 0.029 0.000 0.208 361 L C 2.439 179.230 176.870 -0.132 0.000 1.077 361 L CA 0.458 55.195 54.840 -0.172 0.000 0.747 361 L CB -0.290 41.558 42.059 -0.351 0.000 0.896 361 L HN 0.065 nan 8.230 nan 0.000 0.432 362 L N -0.058 121.090 121.223 -0.125 0.000 1.994 362 L HA -0.190 4.167 4.340 0.029 0.000 0.208 362 L C 2.707 179.561 176.870 -0.027 0.000 1.071 362 L CA 1.734 56.518 54.840 -0.093 0.000 0.745 362 L CB -0.419 41.550 42.059 -0.150 0.000 0.892 362 L HN 0.066 nan 8.230 nan 0.000 0.431 363 R N -0.655 119.850 120.500 0.008 0.000 2.120 363 R HA -0.104 4.253 4.340 0.029 0.000 0.234 363 R C 2.249 178.559 176.300 0.017 0.000 1.123 363 R CA 1.408 57.530 56.100 0.036 0.000 0.975 363 R CB -0.556 29.783 30.300 0.065 0.000 0.866 363 R HN 0.636 nan 8.270 nan 0.000 0.446 364 S N -0.992 114.707 115.700 -0.001 0.000 2.561 364 S HA 0.092 4.580 4.470 0.029 0.000 0.225 364 S C 1.487 176.083 174.600 -0.007 0.000 0.977 364 S CA 0.482 58.679 58.200 -0.005 0.000 0.926 364 S CB 0.558 63.749 63.200 -0.015 0.000 0.769 364 S HN 0.522 nan 8.310 nan 0.000 0.533 365 G N 1.136 109.930 108.800 -0.009 0.000 2.175 365 G HA2 -0.267 3.710 3.960 0.029 0.000 0.244 365 G HA3 -0.267 3.710 3.960 0.029 0.000 0.244 365 G C 0.520 175.417 174.900 -0.006 0.000 0.982 365 G CA 0.341 45.437 45.100 -0.007 0.000 0.641 365 G HN 0.586 nan 8.290 nan 0.000 0.527 366 E N 0.275 120.467 120.200 -0.014 0.000 2.442 366 E HA 0.226 4.593 4.350 0.029 0.000 0.195 366 E C 1.287 177.920 176.600 0.056 0.000 1.030 366 E CA 0.748 57.154 56.400 0.011 0.000 0.869 366 E CB 0.248 29.945 29.700 -0.005 0.000 0.857 366 E HN 0.676 nan 8.360 nan 0.000 0.505 367 S N -0.648 115.054 115.700 0.003 0.000 2.638 367 S HA 0.424 4.911 4.470 0.029 0.000 0.302 367 S C 0.430 175.060 174.600 0.050 0.000 1.096 367 S CA -0.922 57.312 58.200 0.057 0.000 0.953 367 S CB 1.650 64.783 63.200 -0.112 0.000 1.107 367 S HN -0.143 nan 8.310 nan 0.000 0.503 368 I N 0.087 120.707 120.570 0.083 0.000 4.994 368 I HA 0.361 4.549 4.170 0.029 0.000 0.231 368 I C 0.581 176.717 176.117 0.031 0.000 0.970 368 I CA 0.259 61.590 61.300 0.053 0.000 1.658 368 I CB -0.613 37.424 38.000 0.062 0.000 1.476 368 I HN 0.530 nan 8.210 nan 0.000 0.462 369 R N 1.528 122.054 120.500 0.044 0.000 2.295 369 R HA 0.396 4.754 4.340 0.029 0.000 0.324 369 R C -0.874 175.448 176.300 0.037 0.000 0.968 369 R CA -0.279 55.831 56.100 0.017 0.000 0.837 369 R CB 1.095 31.407 30.300 0.020 0.000 1.133 369 R HN 0.243 nan 8.270 nan 0.000 0.450 370 T N 4.339 118.884 114.554 -0.015 0.000 2.780 370 T HA 0.355 4.723 4.350 0.029 0.000 0.294 370 T C 0.604 175.286 174.700 -0.029 0.000 0.949 370 T CA -0.338 61.755 62.100 -0.012 0.000 1.074 370 T CB 0.640 69.453 68.868 -0.091 0.000 0.910 370 T HN 0.194 nan 8.240 nan 0.000 0.501 371 I N 4.555 125.121 120.570 -0.006 0.000 2.315 371 I HA 0.309 4.496 4.170 0.029 0.000 0.291 371 I C 0.134 176.235 176.117 -0.028 0.000 1.006 371 I CA -0.706 60.589 61.300 -0.008 0.000 1.265 371 I CB 0.750 38.752 38.000 0.002 0.000 1.387 371 I HN 0.477 nan 8.210 nan 0.000 0.475 372 L N 6.339 127.536 121.223 -0.044 0.000 2.276 372 L HA 0.387 4.744 4.340 0.029 0.000 0.286 372 L C 0.517 177.305 176.870 -0.136 0.000 1.061 372 L CA -0.445 54.333 54.840 -0.103 0.000 0.807 372 L CB 1.399 43.383 42.059 -0.124 0.000 1.177 372 L HN 0.649 nan 8.230 nan 0.000 0.429 373 T N -0.551 113.920 114.554 -0.139 0.000 2.771 373 T HA 0.562 4.929 4.350 0.029 0.000 0.281 373 T C -0.115 174.495 174.700 -0.151 0.000 0.982 373 T CA -0.611 61.439 62.100 -0.083 0.000 0.978 373 T CB 0.818 69.681 68.868 -0.009 0.000 0.930 373 T HN 0.091 nan 8.240 nan 0.000 0.447 374 F N 0.000 119.946 119.950 -0.007 0.000 2.286 374 F HA 0.000 4.544 4.527 0.029 0.000 0.279 374 F CA 0.000 57.979 58.000 -0.036 0.000 1.383 374 F CB 0.000 38.898 39.000 -0.170 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574