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 1mg0_1_A 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 0.000 174.587 174.600 -0.022 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 T N 0.982 115.516 114.554 -0.033 0.000 3.086 2 T HA 0.684 5.054 4.350 0.033 0.000 0.250 2 T C 0.762 175.426 174.700 -0.060 0.000 1.074 2 T CA 0.575 62.636 62.100 -0.066 0.000 0.988 2 T CB 0.242 69.034 68.868 -0.126 0.000 0.988 2 T HN 0.854 nan 8.240 nan 0.000 0.530 3 A N 0.944 123.742 122.820 -0.037 0.000 2.540 3 A HA 0.515 4.855 4.320 0.033 0.000 0.239 3 A C 1.779 179.342 177.584 -0.035 0.000 1.061 3 A CA 0.291 52.309 52.037 -0.032 0.000 0.758 3 A CB -1.054 17.934 19.000 -0.021 0.000 0.991 3 A HN 1.401 nan 8.150 nan 0.000 0.502 4 G N 1.461 110.238 108.800 -0.037 0.000 2.189 4 G HA2 -0.262 3.718 3.960 0.033 0.000 0.267 4 G HA3 -0.262 3.718 3.960 0.033 0.000 0.267 4 G C 0.264 175.142 174.900 -0.038 0.000 0.975 4 G CA 1.144 46.223 45.100 -0.035 0.000 0.644 4 G HN 0.880 nan 8.290 nan 0.000 0.537 5 K N -0.292 120.079 120.400 -0.048 0.000 2.208 5 K HA 0.627 4.967 4.320 0.033 0.000 0.247 5 K C 0.369 176.933 176.600 -0.061 0.000 0.953 5 K CA -1.017 55.241 56.287 -0.049 0.000 0.837 5 K CB 2.545 35.015 32.500 -0.051 0.000 1.131 5 K HN 0.000 nan 8.250 nan 0.000 0.431 6 V N 3.304 123.189 119.914 -0.048 0.000 2.585 6 V HA 0.050 4.190 4.120 0.033 0.000 0.296 6 V C 0.377 176.428 176.094 -0.072 0.000 1.035 6 V CA 0.198 62.470 62.300 -0.047 0.000 1.084 6 V CB 0.080 31.890 31.823 -0.021 0.000 0.953 6 V HN 0.550 nan 8.190 nan 0.000 0.483 7 I N 5.154 125.662 120.570 -0.103 0.000 2.392 7 I HA 0.373 4.563 4.170 0.033 0.000 0.295 7 I C 0.227 176.305 176.117 -0.065 0.000 0.985 7 I CA -0.549 60.655 61.300 -0.160 0.000 1.221 7 I CB 1.410 39.176 38.000 -0.389 0.000 1.366 7 I HN 0.541 nan 8.210 nan 0.000 0.467 8 K N 5.841 126.219 120.400 -0.037 0.000 2.240 8 K HA 0.570 4.909 4.320 0.033 0.000 0.271 8 K C -0.883 175.752 176.600 0.059 0.000 1.018 8 K CA -0.423 55.880 56.287 0.027 0.000 0.874 8 K CB 1.264 33.784 32.500 0.033 0.000 1.098 8 K HN 0.777 nan 8.250 nan 0.000 0.458 9 C N 0.133 119.503 119.300 0.116 0.000 3.336 9 C HA 0.547 5.027 4.460 0.033 0.000 0.339 9 C C -1.504 173.600 174.990 0.190 0.000 1.468 9 C CA -1.403 57.724 59.018 0.181 0.000 1.287 9 C CB 1.225 29.142 27.740 0.294 0.000 1.682 9 C HN 0.507 nan 8.230 nan 0.000 0.451 10 K N 1.164 121.704 120.400 0.234 0.000 2.174 10 K HA 0.806 5.146 4.320 0.033 0.000 0.275 10 K C -0.032 176.773 176.600 0.343 0.000 1.015 10 K CA 0.287 56.739 56.287 0.274 0.000 0.933 10 K CB 1.455 34.151 32.500 0.326 0.000 1.025 10 K HN 1.257 nan 8.250 nan 0.000 0.463 11 A N 0.688 123.694 122.820 0.310 0.000 2.587 11 A HA 0.707 5.046 4.320 0.033 0.000 0.293 11 A C -1.348 176.401 177.584 0.276 0.000 1.087 11 A CA -0.744 51.496 52.037 0.337 0.000 0.692 11 A CB 1.625 20.660 19.000 0.058 0.000 1.291 11 A HN 0.583 nan 8.150 nan 0.000 0.407 12 A N 1.067 124.082 122.820 0.324 0.000 2.316 12 A HA 0.574 4.914 4.320 0.033 0.000 0.311 12 A C -0.336 177.321 177.584 0.121 0.000 1.339 12 A CA -0.271 51.832 52.037 0.109 0.000 0.960 12 A CB -0.419 18.509 19.000 -0.120 0.000 1.152 12 A HN 1.160 nan 8.150 nan 0.000 0.547 13 V N 3.618 123.535 119.914 0.006 0.000 2.439 13 V HA 0.262 4.402 4.120 0.033 0.000 0.282 13 V C -0.072 175.897 176.094 -0.209 0.000 1.039 13 V CA -0.502 61.657 62.300 -0.236 0.000 0.913 13 V CB 1.301 32.768 31.823 -0.593 0.000 0.983 13 V HN 0.758 nan 8.190 nan 0.000 0.460 14 L N 4.720 125.811 121.223 -0.220 0.000 2.259 14 L HA 0.404 4.764 4.340 0.033 0.000 0.288 14 L C 0.080 176.780 176.870 -0.283 0.000 1.051 14 L CA 0.309 54.986 54.840 -0.271 0.000 0.824 14 L CB 0.697 42.583 42.059 -0.289 0.000 1.206 14 L HN 0.735 nan 8.230 nan 0.000 0.429 15 W N 2.431 123.684 121.300 -0.077 0.000 2.523 15 W HA 0.164 4.845 4.660 0.035 0.000 0.278 15 W C 0.490 176.977 176.519 -0.052 0.000 1.236 15 W CA -0.037 57.282 57.345 -0.043 0.000 1.306 15 W CB 0.415 29.853 29.460 -0.036 0.000 1.101 15 W HN 0.403 nan 8.180 nan 0.000 0.577 16 E N -0.531 119.738 120.200 0.115 0.000 2.413 16 E HA 0.151 4.521 4.350 0.033 0.000 0.277 16 E C -1.017 175.550 176.600 -0.054 0.000 0.958 16 E CA -0.882 55.541 56.400 0.037 0.000 0.779 16 E CB 2.008 31.732 29.700 0.040 0.000 1.278 16 E HN -0.148 nan 8.360 nan 0.000 0.456 17 E N 1.256 121.424 120.200 -0.054 0.000 2.437 17 E HA -0.055 4.315 4.350 0.033 0.000 0.263 17 E C -0.522 176.023 176.600 -0.091 0.000 1.030 17 E CA 0.611 56.962 56.400 -0.082 0.000 0.934 17 E CB 0.294 29.965 29.700 -0.049 0.000 0.943 17 E HN 0.400 nan 8.360 nan 0.000 0.444 18 K N 0.566 120.897 120.400 -0.115 0.000 3.129 18 K HA -0.198 4.142 4.320 0.033 0.000 0.273 18 K C -0.582 175.949 176.600 -0.115 0.000 1.123 18 K CA 0.784 57.011 56.287 -0.099 0.000 0.800 18 K CB -0.844 31.623 32.500 -0.054 0.000 1.238 18 K HN 0.326 nan 8.250 nan 0.000 0.492 19 K N -0.053 120.243 120.400 -0.173 0.000 2.395 19 K HA 0.452 4.792 4.320 0.033 0.000 0.247 19 K C -2.646 173.793 176.600 -0.268 0.000 0.973 19 K CA -2.208 53.983 56.287 -0.161 0.000 0.828 19 K CB 1.581 34.020 32.500 -0.102 0.000 1.272 19 K HN -0.257 nan 8.250 nan 0.000 0.439 20 P HA 0.081 nan 4.420 nan 0.000 0.269 20 P C -0.444 176.697 177.300 -0.266 0.000 1.215 20 P CA -0.022 62.956 63.100 -0.202 0.000 0.780 20 P CB 0.192 31.847 31.700 -0.075 0.000 0.898 21 F N -0.034 119.798 119.950 -0.196 0.000 2.563 21 F HA 0.134 4.681 4.527 0.034 0.000 0.363 21 F C 1.518 177.258 175.800 -0.100 0.000 1.123 21 F CA 0.621 58.513 58.000 -0.180 0.000 1.307 21 F CB 0.204 39.041 39.000 -0.272 0.000 1.115 21 F HN 0.104 nan 8.300 nan 0.000 0.592 22 S N 4.404 120.187 115.700 0.137 0.000 2.438 22 S HA 0.467 4.957 4.470 0.033 0.000 0.316 22 S C -0.538 174.119 174.600 0.096 0.000 1.084 22 S CA -0.897 57.386 58.200 0.138 0.000 1.107 22 S CB -0.089 63.286 63.200 0.292 0.000 0.981 22 S HN 0.400 nan 8.310 nan 0.000 0.466 23 I N 6.205 126.790 120.570 0.025 0.000 2.363 23 I HA 0.296 4.486 4.170 0.033 0.000 0.292 23 I C 0.578 176.732 176.117 0.063 0.000 1.075 23 I CA 0.248 61.542 61.300 -0.011 0.000 1.333 23 I CB -0.380 37.547 38.000 -0.121 0.000 1.415 23 I HN 0.798 nan 8.210 nan 0.000 0.502 24 E N 4.543 124.808 120.200 0.107 0.000 2.458 24 E HA 0.406 4.776 4.350 0.033 0.000 0.278 24 E C -1.036 175.644 176.600 0.134 0.000 1.004 24 E CA -1.014 55.462 56.400 0.127 0.000 0.823 24 E CB 1.485 31.286 29.700 0.168 0.000 1.396 24 E HN 0.415 nan 8.360 nan 0.000 0.463 25 E N 1.149 121.424 120.200 0.126 0.000 2.366 25 E HA 0.236 4.606 4.350 0.033 0.000 0.266 25 E C -0.384 176.291 176.600 0.125 0.000 1.015 25 E CA -0.527 55.946 56.400 0.121 0.000 0.906 25 E CB 0.945 30.706 29.700 0.101 0.000 0.979 25 E HN 0.428 nan 8.360 nan 0.000 0.443 26 V N 0.956 120.943 119.914 0.122 0.000 3.046 26 V HA 0.567 4.706 4.120 0.033 0.000 0.316 26 V C -0.648 175.526 176.094 0.132 0.000 1.104 26 V CA -0.928 61.446 62.300 0.123 0.000 1.006 26 V CB 1.915 33.794 31.823 0.093 0.000 1.058 26 V HN 0.699 nan 8.190 nan 0.000 0.440 27 E N 1.096 121.382 120.200 0.142 0.000 2.158 27 E HA 0.607 4.976 4.350 0.033 0.000 0.271 27 E C -1.455 175.237 176.600 0.153 0.000 0.911 27 E CA -0.701 55.768 56.400 0.115 0.000 0.767 27 E CB 2.298 32.047 29.700 0.083 0.000 1.120 27 E HN 0.628 nan 8.360 nan 0.000 0.405 28 V N 2.729 122.708 119.914 0.108 0.000 2.334 28 V HA 0.354 4.494 4.120 0.033 0.000 0.281 28 V C 0.406 176.486 176.094 -0.024 0.000 1.016 28 V CA -0.801 61.541 62.300 0.070 0.000 0.832 28 V CB 1.014 32.912 31.823 0.125 0.000 0.999 28 V HN 0.793 nan 8.190 nan 0.000 0.439 29 A N 8.473 131.262 122.820 -0.051 0.000 2.466 29 A HA 0.529 4.869 4.320 0.033 0.000 0.238 29 A C -1.982 175.564 177.584 -0.063 0.000 1.074 29 A CA -0.779 51.227 52.037 -0.052 0.000 0.774 29 A CB -0.260 18.709 19.000 -0.053 0.000 1.015 29 A HN 0.648 nan 8.150 nan 0.000 0.498 30 P HA 0.201 nan 4.420 nan 0.000 0.269 30 P C -2.651 174.619 177.300 -0.050 0.000 1.215 30 P CA -1.181 61.888 63.100 -0.051 0.000 0.780 30 P CB -0.474 31.199 31.700 -0.045 0.000 0.898 31 P HA 0.117 nan 4.420 nan 0.000 0.268 31 P C 0.013 177.287 177.300 -0.043 0.000 1.204 31 P CA 0.337 63.411 63.100 -0.043 0.000 0.768 31 P CB 0.760 32.440 31.700 -0.034 0.000 0.842 32 K N 1.402 121.777 120.400 -0.041 0.000 2.488 32 K HA 0.523 4.863 4.320 0.033 0.000 0.255 32 K C 0.477 177.053 176.600 -0.040 0.000 1.036 32 K CA -0.801 55.464 56.287 -0.036 0.000 0.990 32 K CB 0.273 32.755 32.500 -0.029 0.000 1.304 32 K HN 0.472 nan 8.250 nan 0.000 0.505 33 A N 1.385 124.184 122.820 -0.036 0.000 2.565 33 A HA -0.035 4.305 4.320 0.033 0.000 0.237 33 A C -0.060 177.522 177.584 -0.004 0.000 1.053 33 A CA 0.364 52.356 52.037 -0.075 0.000 0.755 33 A CB -0.542 18.446 19.000 -0.021 0.000 0.980 33 A HN 0.887 nan 8.150 nan 0.000 0.506 34 H N -0.177 118.876 119.070 -0.027 0.000 2.861 34 H HA -0.132 4.442 4.556 0.031 0.000 0.289 34 H C -0.037 175.271 175.328 -0.034 0.000 1.176 34 H CA 1.602 57.633 56.048 -0.029 0.000 1.146 34 H CB -1.458 28.286 29.762 -0.030 0.000 1.330 34 H HN 0.894 nan 8.280 nan 0.000 0.379 35 E N -0.188 120.023 120.200 0.020 0.000 2.299 35 E HA 0.698 5.068 4.350 0.033 0.000 0.265 35 E C -0.331 176.263 176.600 -0.011 0.000 0.911 35 E CA -1.036 55.365 56.400 0.000 0.000 0.789 35 E CB 3.003 32.690 29.700 -0.021 0.000 1.246 35 E HN -0.027 nan 8.360 nan 0.000 0.427 36 V N 1.672 121.582 119.914 -0.006 0.000 2.623 36 V HA 0.363 4.503 4.120 0.033 0.000 0.304 36 V C -0.631 175.467 176.094 0.008 0.000 1.054 36 V CA -0.766 61.533 62.300 -0.001 0.000 0.882 36 V CB 1.811 33.636 31.823 0.003 0.000 1.002 36 V HN 0.540 nan 8.190 nan 0.000 0.424 37 R N 4.460 124.969 120.500 0.015 0.000 2.312 37 R HA 0.754 5.113 4.340 0.033 0.000 0.311 37 R C -1.232 175.108 176.300 0.068 0.000 1.004 37 R CA -0.419 55.708 56.100 0.045 0.000 0.902 37 R CB 1.006 31.331 30.300 0.042 0.000 1.073 37 R HN 0.720 nan 8.270 nan 0.000 0.457 38 I N 3.842 124.454 120.570 0.071 0.000 2.433 38 I HA 0.266 4.456 4.170 0.033 0.000 0.292 38 I C -0.272 175.802 176.117 -0.073 0.000 1.001 38 I CA -0.852 60.450 61.300 0.004 0.000 1.119 38 I CB 2.007 39.986 38.000 -0.035 0.000 1.289 38 I HN 0.471 nan 8.210 nan 0.000 0.438 39 K N 6.337 126.626 120.400 -0.185 0.000 2.316 39 K HA 0.329 4.669 4.320 0.033 0.000 0.289 39 K C -0.396 175.894 176.600 -0.517 0.000 1.070 39 K CA -0.669 55.256 56.287 -0.603 0.000 0.928 39 K CB 0.738 32.958 32.500 -0.467 0.000 1.039 39 K HN 0.450 nan 8.250 nan 0.000 0.480 40 M N 4.567 123.720 119.600 -0.745 0.000 2.228 40 M HA 0.012 4.512 4.480 0.033 0.000 0.351 40 M C 0.134 176.064 176.300 -0.616 0.000 1.233 40 M CA 0.296 55.132 55.300 -0.773 0.000 1.129 40 M CB 1.427 33.213 32.600 -1.357 0.000 1.604 40 M HN 0.561 nan 8.290 nan 0.000 0.457 41 V N 2.891 122.663 119.914 -0.235 0.000 2.908 41 V HA 0.523 4.662 4.120 0.033 0.000 0.240 41 V C 0.294 176.522 176.094 0.223 0.000 1.117 41 V CA 0.869 63.166 62.300 -0.005 0.000 1.133 41 V CB 0.195 32.006 31.823 -0.020 0.000 0.857 41 V HN 0.903 nan 8.190 nan 0.000 0.478 42 A N -1.057 121.881 122.820 0.195 0.000 2.574 42 A HA 0.727 5.067 4.320 0.033 0.000 0.297 42 A C -0.723 176.998 177.584 0.229 0.000 1.062 42 A CA -0.159 52.015 52.037 0.228 0.000 0.686 42 A CB 2.082 21.142 19.000 0.101 0.000 1.285 42 A HN 0.032 nan 8.150 nan 0.000 0.403 43 T N 0.466 115.166 114.554 0.244 0.000 2.952 43 T HA 0.633 5.002 4.350 0.033 0.000 0.305 43 T C 0.164 174.958 174.700 0.157 0.000 1.064 43 T CA 0.352 62.590 62.100 0.229 0.000 1.008 43 T CB 1.131 70.242 68.868 0.405 0.000 1.078 43 T HN 1.639 nan 8.240 nan 0.000 0.459 44 G N 2.960 111.820 108.800 0.101 0.000 2.476 44 G HA2 0.620 4.600 3.960 0.033 0.000 0.286 44 G HA3 0.620 4.600 3.960 0.033 0.000 0.286 44 G C -0.416 174.527 174.900 0.071 0.000 1.177 44 G CA -0.675 44.453 45.100 0.047 0.000 0.870 44 G HN 0.828 nan 8.290 nan 0.000 0.528 45 I N 0.908 121.456 120.570 -0.036 0.000 2.291 45 I HA 0.190 4.380 4.170 0.033 0.000 0.290 45 I C 0.336 176.380 176.117 -0.122 0.000 1.050 45 I CA -0.401 60.820 61.300 -0.131 0.000 1.245 45 I CB 0.966 38.669 38.000 -0.495 0.000 1.405 45 I HN 0.341 nan 8.210 nan 0.000 0.478 46 C N 6.315 125.599 119.300 -0.027 0.000 2.370 46 C HA 0.358 4.838 4.460 0.033 0.000 0.354 46 C C 2.044 177.048 174.990 0.022 0.000 1.218 46 C CA -0.606 58.416 59.018 0.008 0.000 2.154 46 C CB 1.205 28.973 27.740 0.047 0.000 2.391 46 C HN 0.947 nan 8.230 nan 0.000 0.540 47 R N 2.292 122.769 120.500 -0.037 0.000 2.139 47 R HA -0.083 4.277 4.340 0.033 0.000 0.243 47 R C 2.120 178.244 176.300 -0.293 0.000 1.145 47 R CA 2.464 58.470 56.100 -0.157 0.000 0.976 47 R CB -0.711 29.479 30.300 -0.183 0.000 0.866 47 R HN 0.845 nan 8.270 nan 0.000 0.449 48 S N 0.686 116.331 115.700 -0.092 0.000 2.399 48 S HA -0.110 4.380 4.470 0.033 0.000 0.231 48 S C 1.164 175.869 174.600 0.174 0.000 1.022 48 S CA 1.363 59.572 58.200 0.016 0.000 0.983 48 S CB -0.254 62.978 63.200 0.054 0.000 0.803 48 S HN 0.449 nan 8.310 nan 0.000 0.480 49 D N 1.129 121.721 120.400 0.319 0.000 2.144 49 D HA -0.107 4.553 4.640 0.033 0.000 0.200 49 D C 1.601 178.175 176.300 0.456 0.000 0.978 49 D CA 1.083 55.329 54.000 0.409 0.000 0.833 49 D CB -0.347 40.870 40.800 0.696 0.000 0.961 49 D HN 0.395 nan 8.370 nan 0.000 0.470 50 D N -0.098 120.590 120.400 0.480 0.000 2.178 50 D HA -0.160 4.500 4.640 0.033 0.000 0.202 50 D C 1.823 178.265 176.300 0.236 0.000 0.974 50 D CA 0.905 55.165 54.000 0.434 0.000 0.841 50 D CB 0.092 41.115 40.800 0.372 0.000 0.953 50 D HN 0.102 nan 8.370 nan 0.000 0.478 51 H N -0.511 118.655 119.070 0.159 0.000 2.422 51 H HA -0.049 4.526 4.556 0.033 0.000 0.298 51 H C 2.242 177.588 175.328 0.030 0.000 1.098 51 H CA 0.945 57.044 56.048 0.085 0.000 1.315 51 H CB -0.458 29.352 29.762 0.081 0.000 1.382 51 H HN 0.138 nan 8.280 nan 0.000 0.523 52 V N 0.206 120.189 119.914 0.115 0.000 2.358 52 V HA -0.191 3.949 4.120 0.033 0.000 0.246 52 V C 2.691 178.746 176.094 -0.064 0.000 1.047 52 V CA 1.295 63.570 62.300 -0.041 0.000 1.035 52 V CB -0.666 31.003 31.823 -0.256 0.000 0.658 52 V HN 0.198 nan 8.190 nan 0.000 0.452 53 V N 1.086 120.959 119.914 -0.069 0.000 2.295 53 V HA -0.222 3.918 4.120 0.033 0.000 0.246 53 V C 2.608 178.657 176.094 -0.075 0.000 1.049 53 V CA 2.349 64.550 62.300 -0.166 0.000 1.024 53 V CB -0.962 30.712 31.823 -0.248 0.000 0.648 53 V HN 0.748 nan 8.190 nan 0.000 0.447 54 S N 0.056 115.763 115.700 0.011 0.000 2.561 54 S HA 0.160 4.650 4.470 0.033 0.000 0.225 54 S C 1.716 176.325 174.600 0.014 0.000 0.977 54 S CA 0.897 59.114 58.200 0.029 0.000 0.926 54 S CB 0.138 63.393 63.200 0.091 0.000 0.769 54 S HN 1.310 nan 8.310 nan 0.000 0.533 55 G N 0.198 109.002 108.800 0.006 0.000 2.162 55 G HA2 -0.306 3.674 3.960 0.033 0.000 0.260 55 G HA3 -0.306 3.674 3.960 0.033 0.000 0.260 55 G C 0.735 175.632 174.900 -0.006 0.000 0.976 55 G CA 0.670 45.768 45.100 -0.004 0.000 0.655 55 G HN 0.516 nan 8.290 nan 0.000 0.533 56 T N -0.651 113.901 114.554 -0.002 0.000 2.777 56 T HA 0.114 4.484 4.350 0.033 0.000 0.266 56 T C 0.954 175.606 174.700 -0.081 0.000 1.040 56 T CA 1.476 63.527 62.100 -0.083 0.000 1.141 56 T CB 0.045 68.787 68.868 -0.210 0.000 0.868 56 T HN 0.527 nan 8.240 nan 0.000 0.444 57 L N 2.188 123.414 121.223 0.004 0.000 2.287 57 L HA 0.533 4.893 4.340 0.033 0.000 0.287 57 L C -0.899 175.999 176.870 0.048 0.000 1.022 57 L CA -0.650 54.218 54.840 0.046 0.000 0.814 57 L CB 1.299 43.444 42.059 0.143 0.000 1.217 57 L HN -0.167 nan 8.230 nan 0.000 0.420 58 V N 4.808 124.745 119.914 0.037 0.000 2.432 58 V HA 0.607 4.747 4.120 0.033 0.000 0.275 58 V C 0.294 176.416 176.094 0.047 0.000 1.043 58 V CA -0.097 62.218 62.300 0.025 0.000 0.925 58 V CB 1.195 33.023 31.823 0.009 0.000 0.985 58 V HN 0.907 nan 8.190 nan 0.000 0.466 59 T N 6.141 120.712 114.554 0.028 0.000 2.894 59 T HA 0.518 4.888 4.350 0.033 0.000 0.309 59 T C -2.943 171.727 174.700 -0.050 0.000 1.208 59 T CA -1.323 60.799 62.100 0.036 0.000 1.016 59 T CB 2.161 71.131 68.868 0.169 0.000 1.192 59 T HN 0.420 nan 8.240 nan 0.000 0.491 60 P HA 0.318 nan 4.420 nan 0.000 0.264 60 P C -0.852 176.325 177.300 -0.204 0.000 1.193 60 P CA -0.104 62.800 63.100 -0.326 0.000 0.763 60 P CB 0.277 31.480 31.700 -0.828 0.000 0.810 61 L N 4.871 126.079 121.223 -0.025 0.000 2.322 61 L HA 0.571 4.930 4.340 0.033 0.000 0.269 61 L C -1.874 175.141 176.870 0.243 0.000 1.012 61 L CA -2.322 52.574 54.840 0.094 0.000 0.815 61 L CB 1.430 43.513 42.059 0.039 0.000 1.295 61 L HN 0.258 nan 8.230 nan 0.000 0.438 62 P HA 0.243 nan 4.420 nan 0.000 0.274 62 P C -1.071 176.232 177.300 0.005 0.000 1.237 62 P CA -0.251 62.858 63.100 0.015 0.000 0.793 62 P CB 2.173 33.776 31.700 -0.162 0.000 0.977 63 V N 2.026 121.868 119.914 -0.121 0.000 3.012 63 V HA 0.398 4.538 4.120 0.033 0.000 0.307 63 V C -0.747 175.267 176.094 -0.133 0.000 1.166 63 V CA -1.040 61.230 62.300 -0.049 0.000 0.974 63 V CB 2.116 33.936 31.823 -0.005 0.000 1.040 63 V HN 0.343 nan 8.190 nan 0.000 0.428 64 I N 5.993 126.474 120.570 -0.147 0.000 2.291 64 I HA 0.583 4.772 4.170 0.033 0.000 0.290 64 I C 0.790 176.901 176.117 -0.010 0.000 1.050 64 I CA 0.121 61.332 61.300 -0.149 0.000 1.245 64 I CB 1.248 38.953 38.000 -0.492 0.000 1.405 64 I HN 0.794 nan 8.210 nan 0.000 0.478 65 A N 4.948 127.782 122.820 0.023 0.000 2.388 65 A HA 0.890 5.230 4.320 0.033 0.000 0.280 65 A C 0.548 177.847 177.584 -0.476 0.000 1.377 65 A CA 0.065 52.006 52.037 -0.159 0.000 0.863 65 A CB 0.067 18.939 19.000 -0.214 0.000 1.416 65 A HN 0.996 nan 8.150 nan 0.000 0.517 66 G N -1.692 106.644 108.800 -0.773 0.000 3.209 66 G HA2 0.250 4.230 3.960 0.033 0.000 0.686 66 G HA3 0.250 4.230 3.960 0.033 0.000 0.686 66 G C -0.298 174.521 174.900 -0.135 0.000 1.065 66 G CA 0.345 44.703 45.100 -1.236 0.000 0.812 66 G HN 2.236 nan 8.290 nan 0.000 0.573 67 H N 0.110 119.083 119.070 -0.163 0.000 3.726 67 H HA 0.293 4.868 4.556 0.031 0.000 0.262 67 H C 0.159 175.507 175.328 0.033 0.000 1.181 67 H CA 0.486 56.503 56.048 -0.052 0.000 1.143 67 H CB 0.720 30.380 29.762 -0.170 0.000 1.627 67 H HN 0.616 nan 8.280 nan 0.000 0.750 68 E N 1.573 121.564 120.200 -0.347 0.000 2.183 68 E HA 0.636 5.006 4.350 0.033 0.000 0.250 68 E C -1.169 175.416 176.600 -0.024 0.000 0.901 68 E CA -0.575 55.727 56.400 -0.165 0.000 0.741 68 E CB 0.802 30.344 29.700 -0.264 0.000 1.182 68 E HN 0.498 nan 8.360 nan 0.000 0.425 69 A N 2.624 125.461 122.820 0.028 0.000 2.599 69 A HA 0.909 5.249 4.320 0.033 0.000 0.290 69 A C -1.632 175.969 177.584 0.028 0.000 1.101 69 A CA -0.217 51.846 52.037 0.043 0.000 0.674 69 A CB 1.642 20.669 19.000 0.044 0.000 1.277 69 A HN 0.596 nan 8.150 nan 0.000 0.419 70 A N -0.791 122.038 122.820 0.015 0.000 2.549 70 A HA 0.975 5.315 4.320 0.033 0.000 0.297 70 A C -0.109 177.450 177.584 -0.041 0.000 1.061 70 A CA 0.077 52.109 52.037 -0.007 0.000 0.690 70 A CB 1.464 20.463 19.000 -0.001 0.000 1.287 70 A HN 2.557 nan 8.150 nan 0.000 0.402 71 G N -0.485 108.281 108.800 -0.056 0.000 2.706 71 G HA2 0.608 4.588 3.960 0.033 0.000 0.307 71 G HA3 0.608 4.588 3.960 0.033 0.000 0.307 71 G C -1.729 173.129 174.900 -0.069 0.000 1.307 71 G CA -0.530 44.511 45.100 -0.098 0.000 0.790 71 G HN 0.779 nan 8.290 nan 0.000 0.503 72 I N 0.582 121.102 120.570 -0.084 0.000 2.465 72 I HA 0.330 4.520 4.170 0.033 0.000 0.291 72 I C 0.049 176.145 176.117 -0.035 0.000 1.014 72 I CA -1.020 60.251 61.300 -0.047 0.000 1.093 72 I CB 2.292 40.269 38.000 -0.040 0.000 1.267 72 I HN 0.175 nan 8.210 nan 0.000 0.431 73 V N 6.002 125.908 119.914 -0.013 0.000 2.509 73 V HA -0.057 4.083 4.120 0.033 0.000 0.297 73 V C 1.365 177.473 176.094 0.024 0.000 1.014 73 V CA 0.422 62.725 62.300 0.004 0.000 1.127 73 V CB 0.520 32.345 31.823 0.003 0.000 0.925 73 V HN 0.881 nan 8.190 nan 0.000 0.480 74 E N 3.431 123.663 120.200 0.054 0.000 2.166 74 E HA 0.010 4.380 4.350 0.033 0.000 0.192 74 E C 0.689 177.314 176.600 0.042 0.000 0.967 74 E CA 1.086 57.536 56.400 0.083 0.000 0.840 74 E CB 0.756 30.570 29.700 0.190 0.000 0.795 74 E HN 0.868 nan 8.360 nan 0.000 0.470 75 S N -0.314 115.402 115.700 0.027 0.000 2.587 75 S HA 0.546 5.036 4.470 0.033 0.000 0.269 75 S C -0.501 174.097 174.600 -0.004 0.000 1.154 75 S CA -0.895 57.308 58.200 0.004 0.000 0.824 75 S CB 0.954 64.150 63.200 -0.007 0.000 1.118 75 S HN 0.250 nan 8.310 nan 0.000 0.462 76 I N -0.866 119.694 120.570 -0.017 0.000 2.689 76 I HA 0.916 5.106 4.170 0.033 0.000 0.299 76 I C 0.421 176.512 176.117 -0.044 0.000 1.059 76 I CA -1.094 60.190 61.300 -0.027 0.000 1.055 76 I CB 1.586 39.569 38.000 -0.029 0.000 1.243 76 I HN 0.877 nan 8.210 nan 0.000 0.425 77 G N 2.372 111.138 108.800 -0.056 0.000 2.599 77 G HA2 0.261 4.241 3.960 0.033 0.000 0.264 77 G HA3 0.261 4.241 3.960 0.033 0.000 0.264 77 G C -0.494 174.332 174.900 -0.123 0.000 1.200 77 G CA -0.403 44.649 45.100 -0.079 0.000 0.896 77 G HN 0.836 nan 8.290 nan 0.000 0.536 78 E N -0.841 119.278 120.200 -0.135 0.000 2.452 78 E HA 0.366 4.736 4.350 0.033 0.000 0.261 78 E C 1.363 177.769 176.600 -0.323 0.000 0.987 78 E CA 1.713 58.013 56.400 -0.165 0.000 0.926 78 E CB 0.307 29.933 29.700 -0.123 0.000 0.934 78 E HN 1.084 nan 8.360 nan 0.000 0.452 79 G N 2.389 111.019 108.800 -0.284 0.000 2.199 79 G HA2 -0.277 3.703 3.960 0.033 0.000 0.254 79 G HA3 -0.277 3.703 3.960 0.033 0.000 0.254 79 G C 0.195 174.893 174.900 -0.336 0.000 0.982 79 G CA 0.059 44.922 45.100 -0.394 0.000 0.632 79 G HN 0.550 nan 8.290 nan 0.000 0.529 80 V N 1.936 121.702 119.914 -0.246 0.000 2.599 80 V HA 0.402 4.542 4.120 0.033 0.000 0.300 80 V C 1.715 177.796 176.094 -0.021 0.000 1.034 80 V CA 1.677 63.936 62.300 -0.068 0.000 1.115 80 V CB 1.237 33.029 31.823 -0.050 0.000 0.934 80 V HN 0.838 nan 8.190 nan 0.000 0.485 81 T N -1.357 113.212 114.554 0.024 0.000 2.954 81 T HA -0.028 4.342 4.350 0.033 0.000 0.252 81 T C 1.334 176.044 174.700 0.016 0.000 0.983 81 T CA 0.511 62.622 62.100 0.018 0.000 0.941 81 T CB 0.157 69.043 68.868 0.031 0.000 1.141 81 T HN 0.703 nan 8.240 nan 0.000 0.500 82 T N 0.920 115.487 114.554 0.021 0.000 3.065 82 T HA 0.433 4.803 4.350 0.033 0.000 0.252 82 T C 0.617 175.323 174.700 0.010 0.000 1.099 82 T CA 0.369 62.478 62.100 0.016 0.000 1.063 82 T CB -0.286 68.593 68.868 0.019 0.000 0.948 82 T HN 0.667 nan 8.240 nan 0.000 0.506 83 V N -1.972 117.947 119.914 0.007 0.000 3.114 83 V HA 0.842 4.982 4.120 0.033 0.000 0.308 83 V C -1.381 174.712 176.094 -0.001 0.000 1.168 83 V CA -1.701 60.601 62.300 0.003 0.000 1.015 83 V CB 2.297 34.122 31.823 0.003 0.000 1.050 83 V HN 0.191 nan 8.190 nan 0.000 0.433 84 R N 1.398 121.897 120.500 -0.001 0.000 2.837 84 R HA 0.666 5.026 4.340 0.033 0.000 0.271 84 R C -2.966 173.333 176.300 -0.001 0.000 0.993 84 R CA -2.106 53.992 56.100 -0.003 0.000 0.931 84 R CB 2.410 32.709 30.300 -0.003 0.000 1.206 84 R HN 0.532 nan 8.270 nan 0.000 0.474 85 P HA -0.043 nan 4.420 nan 0.000 0.264 85 P C 0.474 177.776 177.300 0.004 0.000 1.183 85 P CA 1.304 64.406 63.100 0.004 0.000 0.763 85 P CB 0.523 32.225 31.700 0.003 0.000 0.807 86 G N 1.990 110.793 108.800 0.006 0.000 2.253 86 G HA2 -0.214 3.766 3.960 0.033 0.000 0.251 86 G HA3 -0.214 3.766 3.960 0.033 0.000 0.251 86 G C 0.060 174.960 174.900 -0.000 0.000 0.998 86 G CA -0.187 44.915 45.100 0.003 0.000 0.621 86 G HN 0.508 nan 8.290 nan 0.000 0.524 87 D N 1.515 121.914 120.400 -0.000 0.000 2.443 87 D HA 0.355 5.015 4.640 0.033 0.000 0.239 87 D C 0.867 177.164 176.300 -0.004 0.000 1.136 87 D CA 0.394 54.393 54.000 -0.001 0.000 0.879 87 D CB 0.614 41.414 40.800 0.000 0.000 1.195 87 D HN 0.373 nan 8.370 nan 0.000 0.443 88 K N 0.659 121.057 120.400 -0.003 0.000 2.270 88 K HA 0.388 4.728 4.320 0.033 0.000 0.276 88 K C -0.192 176.406 176.600 -0.004 0.000 1.023 88 K CA -0.517 55.766 56.287 -0.006 0.000 0.955 88 K CB 0.993 33.492 32.500 -0.000 0.000 0.975 88 K HN 0.263 nan 8.250 nan 0.000 0.471 89 V N -0.083 119.826 119.914 -0.008 0.000 3.114 89 V HA 0.605 4.745 4.120 0.033 0.000 0.308 89 V C -0.791 175.301 176.094 -0.004 0.000 1.168 89 V CA -1.124 61.173 62.300 -0.005 0.000 1.015 89 V CB 1.799 33.618 31.823 -0.008 0.000 1.050 89 V HN 0.623 nan 8.190 nan 0.000 0.433 90 I N 2.651 123.223 120.570 0.004 0.000 2.447 90 I HA 0.528 4.718 4.170 0.033 0.000 0.287 90 I C -2.618 173.500 176.117 0.003 0.000 1.023 90 I CA -2.147 59.160 61.300 0.011 0.000 1.083 90 I CB 2.923 40.941 38.000 0.031 0.000 1.245 90 I HN 0.505 nan 8.210 nan 0.000 0.434 91 P HA 0.187 nan 4.420 nan 0.000 0.271 91 P C -1.048 176.240 177.300 -0.020 0.000 1.218 91 P CA -0.074 63.028 63.100 0.004 0.000 0.780 91 P CB 0.487 32.205 31.700 0.029 0.000 0.901 92 L N 3.822 125.002 121.223 -0.072 0.000 2.295 92 L HA 0.358 4.718 4.340 0.033 0.000 0.281 92 L C 1.299 178.042 176.870 -0.210 0.000 1.018 92 L CA -0.616 54.093 54.840 -0.219 0.000 0.841 92 L CB 0.491 42.414 42.059 -0.228 0.000 1.218 92 L HN 0.412 nan 8.230 nan 0.000 0.424 93 F N 0.161 119.971 119.950 -0.234 0.000 2.365 93 F HA 0.054 4.607 4.527 0.043 0.000 0.300 93 F C 0.774 176.459 175.800 -0.192 0.000 1.090 93 F CA 0.069 57.949 58.000 -0.199 0.000 1.408 93 F CB -0.375 38.523 39.000 -0.170 0.000 1.060 93 F HN 0.244 nan 8.300 nan 0.000 0.534 94 T N 4.404 118.492 114.554 -0.777 0.000 2.770 94 T HA 0.362 4.732 4.350 0.033 0.000 0.297 94 T C -2.489 172.015 174.700 -0.327 0.000 0.997 94 T CA -1.506 60.323 62.100 -0.452 0.000 0.949 94 T CB 1.553 70.107 68.868 -0.524 0.000 0.941 94 T HN -0.091 nan 8.240 nan 0.000 0.457 95 P HA 0.224 nan 4.420 nan 0.000 0.275 95 P C -0.716 176.518 177.300 -0.109 0.000 1.266 95 P CA -0.600 62.413 63.100 -0.144 0.000 0.793 95 P CB 0.690 32.320 31.700 -0.118 0.000 1.074 96 Q N 0.047 119.801 119.800 -0.076 0.000 2.695 96 Q HA 0.238 4.598 4.340 0.033 0.000 0.246 96 Q C 0.625 176.600 176.000 -0.042 0.000 0.961 96 Q CA -0.437 55.340 55.803 -0.043 0.000 0.708 96 Q CB 0.088 28.818 28.738 -0.013 0.000 1.282 96 Q HN 0.627 nan 8.270 nan 0.000 0.482 97 C N 0.772 120.041 119.300 -0.052 0.000 2.448 97 C HA 0.313 4.793 4.460 0.033 0.000 0.280 97 C C 1.661 176.628 174.990 -0.039 0.000 1.398 97 C CA 0.781 59.767 59.018 -0.054 0.000 1.774 97 C CB -1.091 26.609 27.740 -0.067 0.000 1.888 97 C HN 1.040 nan 8.230 nan 0.000 0.519 98 G N 0.754 109.539 108.800 -0.024 0.000 2.212 98 G HA2 -0.331 3.649 3.960 0.033 0.000 0.266 98 G HA3 -0.331 3.649 3.960 0.033 0.000 0.266 98 G C 0.876 175.768 174.900 -0.013 0.000 0.978 98 G CA 0.971 46.064 45.100 -0.011 0.000 0.632 98 G HN 0.643 nan 8.290 nan 0.000 0.537 99 K N -0.617 119.769 120.400 -0.024 0.000 2.435 99 K HA 0.286 4.626 4.320 0.033 0.000 0.199 99 K C 1.747 178.335 176.600 -0.020 0.000 1.153 99 K CA 0.444 56.717 56.287 -0.023 0.000 0.974 99 K CB 0.453 32.932 32.500 -0.035 0.000 0.997 99 K HN 0.692 nan 8.250 nan 0.000 0.547 100 C N 0.083 119.369 119.300 -0.024 0.000 2.563 100 C HA 0.345 4.825 4.460 0.033 0.000 0.358 100 C C 1.759 176.748 174.990 -0.002 0.000 1.336 100 C CA -0.806 58.198 59.018 -0.023 0.000 2.454 100 C CB 1.081 28.795 27.740 -0.045 0.000 2.448 100 C HN 0.441 nan 8.230 nan 0.000 0.670 101 R N 0.310 120.811 120.500 0.003 0.000 2.127 101 R HA -0.064 4.296 4.340 0.033 0.000 0.238 101 R C 1.842 178.176 176.300 0.057 0.000 1.134 101 R CA 1.858 57.976 56.100 0.030 0.000 0.975 101 R CB -0.285 30.030 30.300 0.024 0.000 0.865 101 R HN 0.809 nan 8.270 nan 0.000 0.447 102 V N -0.458 119.472 119.914 0.026 0.000 2.307 102 V HA -0.293 3.847 4.120 0.033 0.000 0.245 102 V C 2.395 178.532 176.094 0.072 0.000 1.045 102 V CA 1.620 63.943 62.300 0.037 0.000 1.024 102 V CB -0.432 31.392 31.823 0.001 0.000 0.651 102 V HN 0.506 nan 8.190 nan 0.000 0.449 103 C N -0.106 119.217 119.300 0.039 0.000 2.422 103 C HA -0.129 4.351 4.460 0.033 0.000 0.279 103 C C 2.618 177.643 174.990 0.058 0.000 1.305 103 C CA 0.937 59.980 59.018 0.042 0.000 1.757 103 C CB -1.053 26.693 27.740 0.011 0.000 1.962 103 C HN 0.525 nan 8.230 nan 0.000 0.499 104 K N -0.815 119.621 120.400 0.059 0.000 2.418 104 K HA -0.006 4.333 4.320 0.033 0.000 0.195 104 K C 0.816 177.458 176.600 0.069 0.000 1.035 104 K CA 0.117 56.435 56.287 0.050 0.000 1.003 104 K CB -0.097 32.423 32.500 0.032 0.000 0.793 104 K HN 0.602 nan 8.250 nan 0.000 0.494 105 H N 1.279 120.358 119.070 0.015 0.000 2.610 105 H HA 0.051 4.626 4.556 0.031 0.000 0.336 105 H C -1.978 173.364 175.328 0.023 0.000 1.087 105 H CA -1.777 54.281 56.048 0.018 0.000 1.405 105 H CB 1.634 31.407 29.762 0.020 0.000 1.460 105 H HN -0.134 nan 8.280 nan 0.000 0.538 106 P HA -0.113 nan 4.420 nan 0.000 0.220 106 P C 0.860 178.226 177.300 0.111 0.000 1.148 106 P CA 1.038 64.118 63.100 -0.033 0.000 0.803 106 P CB 0.592 32.220 31.700 -0.119 0.000 0.782 107 E N -0.636 119.765 120.200 0.334 0.000 2.201 107 E HA 0.126 4.496 4.350 0.033 0.000 0.193 107 E C 1.402 178.110 176.600 0.178 0.000 0.957 107 E CA 0.357 56.909 56.400 0.253 0.000 0.858 107 E CB -0.794 29.062 29.700 0.260 0.000 0.816 107 E HN 0.099 nan 8.360 nan 0.000 0.475 108 G N 2.421 111.346 108.800 0.207 0.000 2.491 108 G HA2 0.080 4.060 3.960 0.033 0.000 0.242 108 G HA3 0.080 4.060 3.960 0.033 0.000 0.242 108 G C 0.585 175.549 174.900 0.107 0.000 1.266 108 G CA 0.040 45.185 45.100 0.074 0.000 0.844 108 G HN 0.219 nan 8.290 nan 0.000 0.571 109 N N 0.370 119.140 118.700 0.118 0.000 2.129 109 N HA 0.000 4.760 4.740 0.033 0.000 0.222 109 N C 0.035 175.655 175.510 0.183 0.000 1.303 109 N CA -0.424 52.713 53.050 0.145 0.000 0.897 109 N CB 0.281 38.869 38.487 0.167 0.000 1.093 109 N HN 0.297 nan 8.380 nan 0.000 0.501 110 F N 3.574 123.524 119.950 -0.001 0.000 2.661 110 F HA 0.314 4.859 4.527 0.029 0.000 0.356 110 F C 0.605 176.391 175.800 -0.024 0.000 1.244 110 F CA -1.656 56.336 58.000 -0.014 0.000 1.290 110 F CB -0.926 38.066 39.000 -0.013 0.000 1.677 110 F HN 0.122 nan 8.300 nan 0.000 0.649 111 C N 5.107 124.327 119.300 -0.134 0.000 2.502 111 C HA -0.048 4.432 4.460 0.033 0.000 0.404 111 C C 2.012 176.804 174.990 -0.329 0.000 1.409 111 C CA -0.248 58.661 59.018 -0.181 0.000 1.648 111 C CB -0.758 26.906 27.740 -0.127 0.000 2.571 111 C HN 0.851 nan 8.230 nan 0.000 0.601 112 L N 4.512 125.596 121.223 -0.231 0.000 2.456 112 L HA -0.031 4.329 4.340 0.033 0.000 0.224 112 L C 2.139 178.880 176.870 -0.215 0.000 1.148 112 L CA 0.979 55.675 54.840 -0.239 0.000 0.825 112 L CB -0.476 41.499 42.059 -0.141 0.000 0.937 112 L HN 0.700 nan 8.230 nan 0.000 0.450 113 K N 0.748 121.033 120.400 -0.191 0.000 2.458 113 K HA 0.045 4.385 4.320 0.033 0.000 0.194 113 K C 0.263 176.760 176.600 -0.172 0.000 1.024 113 K CA -0.083 56.112 56.287 -0.153 0.000 1.108 113 K CB -0.764 31.665 32.500 -0.118 0.000 0.846 113 K HN 0.515 nan 8.250 nan 0.000 0.518 114 N N 0.737 119.280 118.700 -0.261 0.000 2.381 114 N HA -0.092 4.668 4.740 0.033 0.000 0.241 114 N C -0.011 175.414 175.510 -0.142 0.000 1.279 114 N CA 0.013 52.923 53.050 -0.233 0.000 0.896 114 N CB 0.513 38.754 38.487 -0.409 0.000 1.118 114 N HN -0.203 nan 8.380 nan 0.000 0.438 115 D N 0.140 120.497 120.400 -0.072 0.000 2.559 115 D HA 0.159 4.819 4.640 0.033 0.000 0.234 115 D C 0.321 176.624 176.300 0.005 0.000 1.226 115 D CA -0.212 53.767 54.000 -0.034 0.000 0.830 115 D CB -0.182 40.604 40.800 -0.024 0.000 1.028 115 D HN 0.630 nan 8.370 nan 0.000 0.492 116 L N -0.987 120.267 121.223 0.052 0.000 2.362 116 L HA 0.164 4.524 4.340 0.033 0.000 0.204 116 L C 1.918 178.882 176.870 0.156 0.000 1.060 116 L CA 0.365 55.284 54.840 0.132 0.000 0.827 116 L CB 0.019 42.252 42.059 0.289 0.000 1.027 116 L HN -0.070 nan 8.230 nan 0.000 0.474 117 S N -0.132 115.678 115.700 0.183 0.000 2.345 117 S HA 0.065 4.554 4.470 0.033 0.000 0.220 117 S C 0.961 175.607 174.600 0.076 0.000 1.031 117 S CA 1.034 59.331 58.200 0.161 0.000 0.996 117 S CB 0.020 63.310 63.200 0.149 0.000 0.882 117 S HN 0.242 nan 8.310 nan 0.000 0.445 118 M N 1.835 121.461 119.600 0.042 0.000 2.488 118 M HA 0.335 4.835 4.480 0.033 0.000 0.204 118 M C -2.990 173.321 176.300 0.019 0.000 0.969 118 M CA -2.026 53.288 55.300 0.024 0.000 0.720 118 M CB 0.674 33.280 32.600 0.010 0.000 1.427 118 M HN -0.119 nan 8.290 nan 0.000 0.427 119 P HA 0.130 nan 4.420 nan 0.000 0.262 119 P C 0.452 177.758 177.300 0.011 0.000 1.199 119 P CA 0.305 63.423 63.100 0.030 0.000 0.763 119 P CB 0.663 32.394 31.700 0.050 0.000 0.790 120 R N 2.548 123.061 120.500 0.021 0.000 2.225 120 R HA 0.178 4.538 4.340 0.033 0.000 0.194 120 R C 1.219 177.558 176.300 0.065 0.000 0.957 120 R CA 0.505 56.624 56.100 0.032 0.000 1.042 120 R CB -0.059 30.267 30.300 0.044 0.000 1.004 120 R HN 0.729 nan 8.270 nan 0.000 0.509 121 G N 2.441 111.301 108.800 0.101 0.000 2.295 121 G HA2 -0.290 3.690 3.960 0.033 0.000 0.287 121 G HA3 -0.290 3.690 3.960 0.033 0.000 0.287 121 G C 0.114 175.226 174.900 0.354 0.000 1.055 121 G CA 0.823 46.059 45.100 0.227 0.000 0.922 121 G HN 0.473 nan 8.290 nan 0.000 0.503 122 T N -3.495 111.162 114.554 0.173 0.000 2.831 122 T HA 0.799 5.169 4.350 0.033 0.000 0.287 122 T C 0.802 175.385 174.700 -0.195 0.000 1.070 122 T CA -1.121 60.996 62.100 0.028 0.000 1.010 122 T CB 1.567 70.456 68.868 0.035 0.000 1.264 122 T HN 0.147 nan 8.240 nan 0.000 0.532 123 M N 1.403 120.764 119.600 -0.397 0.000 2.131 123 M HA 0.174 4.674 4.480 0.033 0.000 0.283 123 M C 1.809 178.021 176.300 -0.148 0.000 1.225 123 M CA -0.095 55.017 55.300 -0.314 0.000 1.153 123 M CB -0.073 32.346 32.600 -0.302 0.000 1.380 123 M HN 0.731 nan 8.290 nan 0.000 0.458 124 Q N 1.120 120.852 119.800 -0.112 0.000 2.135 124 Q HA -0.188 4.172 4.340 0.033 0.000 0.204 124 Q C 1.087 177.049 176.000 -0.063 0.000 0.981 124 Q CA 1.905 57.661 55.803 -0.078 0.000 0.856 124 Q CB -0.562 28.134 28.738 -0.070 0.000 0.902 124 Q HN 0.746 nan 8.270 nan 0.000 0.425 125 D N -1.212 119.150 120.400 -0.064 0.000 2.363 125 D HA 0.027 4.687 4.640 0.033 0.000 0.226 125 D C 0.987 177.265 176.300 -0.036 0.000 1.020 125 D CA 0.845 54.818 54.000 -0.045 0.000 0.892 125 D CB -0.325 40.452 40.800 -0.039 0.000 0.900 125 D HN 0.291 nan 8.370 nan 0.000 0.531 126 G N -0.173 108.603 108.800 -0.040 0.000 2.143 126 G HA2 -0.246 3.733 3.960 0.033 0.000 0.249 126 G HA3 -0.246 3.733 3.960 0.033 0.000 0.249 126 G C 0.394 175.291 174.900 -0.005 0.000 0.981 126 G CA 0.732 45.824 45.100 -0.014 0.000 0.665 126 G HN 0.869 nan 8.290 nan 0.000 0.528 127 T N -2.667 111.868 114.554 -0.032 0.000 2.910 127 T HA 0.793 5.163 4.350 0.033 0.000 0.287 127 T C -0.039 174.636 174.700 -0.042 0.000 1.050 127 T CA 0.304 62.392 62.100 -0.020 0.000 1.011 127 T CB 2.227 71.082 68.868 -0.022 0.000 1.195 127 T HN 1.267 nan 8.240 nan 0.000 0.540 128 S N -0.767 114.945 115.700 0.021 0.000 2.578 128 S HA 0.489 4.979 4.470 0.033 0.000 0.301 128 S C 0.518 175.175 174.600 0.095 0.000 1.091 128 S CA -0.962 57.319 58.200 0.134 0.000 1.032 128 S CB 1.148 64.481 63.200 0.222 0.000 1.064 128 S HN 0.660 nan 8.310 nan 0.000 0.508 129 R N 1.604 122.189 120.500 0.142 0.000 2.362 129 R HA 0.234 4.594 4.340 0.033 0.000 0.227 129 R C -0.936 175.219 176.300 -0.241 0.000 0.905 129 R CA 0.194 56.210 56.100 -0.141 0.000 1.067 129 R CB -0.366 29.779 30.300 -0.259 0.000 1.078 129 R HN 0.517 nan 8.270 nan 0.000 0.516 130 F N 0.251 120.242 119.950 0.068 0.000 2.443 130 F HA 0.377 4.924 4.527 0.032 0.000 0.335 130 F C 0.531 176.331 175.800 -0.000 0.000 1.104 130 F CA -0.568 57.422 58.000 -0.016 0.000 1.013 130 F CB 1.863 40.792 39.000 -0.119 0.000 1.136 130 F HN -0.341 nan 8.300 nan 0.000 0.470 131 T N 2.053 116.741 114.554 0.222 0.000 2.861 131 T HA 0.516 4.886 4.350 0.033 0.000 0.287 131 T C -1.453 173.332 174.700 0.143 0.000 1.003 131 T CA -0.606 61.581 62.100 0.146 0.000 0.977 131 T CB 1.636 70.569 68.868 0.108 0.000 0.996 131 T HN 0.754 nan 8.240 nan 0.000 0.448 132 C N 3.759 123.151 119.300 0.153 0.000 2.608 132 C HA 0.581 5.061 4.460 0.033 0.000 0.325 132 C C 0.542 175.700 174.990 0.281 0.000 1.147 132 C CA -0.556 58.585 59.018 0.206 0.000 1.359 132 C CB 0.093 27.945 27.740 0.188 0.000 1.912 132 C HN 1.091 nan 8.230 nan 0.000 0.466 133 R N 3.698 124.328 120.500 0.217 0.000 3.627 133 R HA -0.204 4.156 4.340 0.033 0.000 0.281 133 R C 1.155 177.525 176.300 0.116 0.000 1.140 133 R CA 1.116 57.305 56.100 0.149 0.000 0.761 133 R CB -2.033 28.344 30.300 0.128 0.000 1.181 133 R HN 2.007 nan 8.270 nan 0.000 0.472 134 G N -0.452 108.415 108.800 0.111 0.000 2.184 134 G HA2 -0.384 3.596 3.960 0.033 0.000 0.264 134 G HA3 -0.384 3.596 3.960 0.033 0.000 0.264 134 G C 0.044 175.002 174.900 0.095 0.000 0.975 134 G CA 1.028 46.179 45.100 0.085 0.000 0.642 134 G HN 0.395 nan 8.290 nan 0.000 0.536 135 K N 1.429 121.913 120.400 0.140 0.000 2.164 135 K HA 0.562 4.902 4.320 0.033 0.000 0.258 135 K C -2.310 174.359 176.600 0.115 0.000 0.951 135 K CA -2.109 54.262 56.287 0.140 0.000 0.844 135 K CB 2.165 34.797 32.500 0.219 0.000 1.099 135 K HN 0.029 nan 8.250 nan 0.000 0.435 136 P HA 0.109 nan 4.420 nan 0.000 0.271 136 P C -0.704 176.585 177.300 -0.017 0.000 1.216 136 P CA -0.022 63.098 63.100 0.033 0.000 0.776 136 P CB 0.630 32.327 31.700 -0.006 0.000 0.881 137 I N 2.789 123.362 120.570 0.005 0.000 2.474 137 I HA 0.289 4.479 4.170 0.033 0.000 0.294 137 I C 0.820 176.955 176.117 0.031 0.000 1.005 137 I CA -0.932 60.338 61.300 -0.049 0.000 1.113 137 I CB 0.773 38.708 38.000 -0.108 0.000 1.289 137 I HN 0.424 nan 8.210 nan 0.000 0.436 138 H N 4.475 123.612 119.070 0.113 0.000 2.707 138 H HA 0.197 4.773 4.556 0.033 0.000 0.359 138 H C 0.294 175.766 175.328 0.240 0.000 1.113 138 H CA 0.304 56.476 56.048 0.206 0.000 1.422 138 H CB 0.592 30.443 29.762 0.148 0.000 1.443 138 H HN 0.407 nan 8.280 nan 0.000 0.591 139 H N 1.175 120.481 119.070 0.395 0.000 2.597 139 H HA 0.095 4.670 4.556 0.032 0.000 0.370 139 H C -0.700 174.841 175.328 0.355 0.000 1.281 139 H CA -0.018 56.259 56.048 0.381 0.000 1.422 139 H CB 0.982 30.916 29.762 0.286 0.000 1.524 139 H HN 0.378 nan 8.280 nan 0.000 0.607 140 F N 1.370 121.462 119.950 0.237 0.000 2.539 140 F HA 0.186 4.735 4.527 0.036 0.000 0.328 140 F C -0.087 175.781 175.800 0.114 0.000 1.148 140 F CA -1.010 57.062 58.000 0.120 0.000 0.940 140 F CB 0.112 39.140 39.000 0.046 0.000 1.194 140 F HN 0.554 nan 8.300 nan 0.000 0.438 141 L N 6.089 127.116 121.223 -0.328 0.000 3.839 141 L HA -0.272 4.088 4.340 0.033 0.000 0.416 141 L C 1.187 178.010 176.870 -0.079 0.000 1.195 141 L CA 0.871 55.524 54.840 -0.312 0.000 0.946 141 L CB -2.011 39.690 42.059 -0.597 0.000 1.891 141 L HN 1.208 nan 8.230 nan 0.000 0.963 142 G N -0.956 107.858 108.800 0.024 0.000 2.203 142 G HA2 -0.385 3.594 3.960 0.033 0.000 0.263 142 G HA3 -0.385 3.594 3.960 0.033 0.000 0.263 142 G C 0.699 175.662 174.900 0.105 0.000 1.012 142 G CA 1.465 46.598 45.100 0.056 0.000 0.749 142 G HN 0.735 nan 8.290 nan 0.000 0.512 143 T N -4.970 109.669 114.554 0.142 0.000 3.272 143 T HA 0.456 4.826 4.350 0.033 0.000 0.247 143 T C 1.182 176.007 174.700 0.209 0.000 0.990 143 T CA 1.114 63.301 62.100 0.146 0.000 1.213 143 T CB 0.204 69.138 68.868 0.110 0.000 1.124 143 T HN 1.326 nan 8.240 nan 0.000 0.401 144 S N 1.997 117.830 115.700 0.221 0.000 3.527 144 S HA -0.133 4.356 4.470 0.033 0.000 0.409 144 S C 0.894 175.555 174.600 0.101 0.000 0.900 144 S CA 0.733 59.044 58.200 0.185 0.000 1.320 144 S CB -1.789 61.578 63.200 0.278 0.000 0.915 144 S HN 1.097 nan 8.310 nan 0.000 0.575 145 T N -2.540 112.023 114.554 0.015 0.000 3.081 145 T HA 0.239 4.609 4.350 0.033 0.000 0.250 145 T C 0.468 175.283 174.700 0.192 0.000 1.100 145 T CA -0.028 62.092 62.100 0.033 0.000 1.038 145 T CB -0.164 68.716 68.868 0.020 0.000 0.962 145 T HN 0.328 nan 8.240 nan 0.000 0.516 146 F N 3.103 123.122 119.950 0.114 0.000 2.783 146 F HA 0.645 5.193 4.527 0.034 0.000 0.338 146 F C 0.821 176.710 175.800 0.149 0.000 1.178 146 F CA -1.408 56.712 58.000 0.199 0.000 1.343 146 F CB -1.286 37.784 39.000 0.116 0.000 1.496 146 F HN 0.201 nan 8.300 nan 0.000 0.583 147 S N -0.633 115.130 115.700 0.106 0.000 2.537 147 S HA 0.269 4.759 4.470 0.033 0.000 0.271 147 S C 0.604 174.991 174.600 -0.356 0.000 1.148 147 S CA -0.542 57.637 58.200 -0.035 0.000 0.868 147 S CB 1.368 64.548 63.200 -0.033 0.000 1.115 147 S HN 0.358 nan 8.310 nan 0.000 0.461 148 Q N 1.003 120.658 119.800 -0.241 0.000 2.170 148 Q HA -0.015 4.345 4.340 0.033 0.000 0.203 148 Q C -0.633 174.987 176.000 -0.634 0.000 0.976 148 Q CA 1.466 56.989 55.803 -0.466 0.000 0.858 148 Q CB 0.039 28.765 28.738 -0.020 0.000 0.907 148 Q HN 0.667 nan 8.270 nan 0.000 0.433 149 Y N -1.616 118.601 120.300 -0.138 0.000 2.492 149 Y HA 0.417 4.987 4.550 0.033 0.000 0.346 149 Y C -0.121 175.825 175.900 0.076 0.000 0.997 149 Y CA -0.756 57.309 58.100 -0.059 0.000 1.025 149 Y CB 2.495 40.953 38.460 -0.003 0.000 1.263 149 Y HN -0.315 nan 8.280 nan 0.000 0.454 150 T N 1.457 116.130 114.554 0.198 0.000 2.883 150 T HA 0.779 5.149 4.350 0.033 0.000 0.296 150 T C -1.907 172.863 174.700 0.117 0.000 1.117 150 T CA -0.560 61.694 62.100 0.256 0.000 1.006 150 T CB 1.234 70.258 68.868 0.259 0.000 1.191 150 T HN 0.342 nan 8.240 nan 0.000 0.508 151 V N 3.376 123.313 119.914 0.038 0.000 2.487 151 V HA 0.764 4.904 4.120 0.033 0.000 0.298 151 V C -0.090 176.034 176.094 0.050 0.000 1.028 151 V CA -0.682 61.621 62.300 0.005 0.000 0.860 151 V CB 1.288 33.066 31.823 -0.075 0.000 0.991 151 V HN 0.863 nan 8.190 nan 0.000 0.427 152 V N 0.381 120.311 119.914 0.028 0.000 2.962 152 V HA 0.685 4.825 4.120 0.033 0.000 0.313 152 V C -0.484 175.605 176.094 -0.009 0.000 1.099 152 V CA -0.825 61.488 62.300 0.022 0.000 0.971 152 V CB 2.217 34.060 31.823 0.034 0.000 1.028 152 V HN 0.740 nan 8.190 nan 0.000 0.430 153 D N 1.765 122.151 120.400 -0.024 0.000 2.362 153 D HA 0.093 4.753 4.640 0.033 0.000 0.242 153 D C 0.868 177.164 176.300 -0.006 0.000 1.132 153 D CA 0.384 54.372 54.000 -0.019 0.000 0.907 153 D CB 2.019 42.795 40.800 -0.039 0.000 1.195 153 D HN 0.944 nan 8.370 nan 0.000 0.429 154 E N 1.227 121.437 120.200 0.017 0.000 2.118 154 E HA -0.194 4.176 4.350 0.033 0.000 0.195 154 E C 2.003 178.602 176.600 -0.002 0.000 0.992 154 E CA 0.920 57.334 56.400 0.023 0.000 0.804 154 E CB -0.074 29.669 29.700 0.071 0.000 0.741 154 E HN 0.615 nan 8.360 nan 0.000 0.458 155 I N -1.765 118.792 120.570 -0.021 0.000 3.083 155 I HA -0.042 4.147 4.170 0.033 0.000 0.273 155 I C 1.102 177.188 176.117 -0.051 0.000 1.297 155 I CA 0.820 62.096 61.300 -0.039 0.000 1.452 155 I CB 0.232 38.198 38.000 -0.057 0.000 1.078 155 I HN -0.123 nan 8.210 nan 0.000 0.484 156 S N 0.599 116.272 115.700 -0.045 0.000 2.588 156 S HA 0.447 4.937 4.470 0.033 0.000 0.245 156 S C -0.112 174.463 174.600 -0.041 0.000 1.021 156 S CA -0.314 57.852 58.200 -0.057 0.000 1.006 156 S CB 0.503 63.675 63.200 -0.046 0.000 0.830 156 S HN 0.307 nan 8.310 nan 0.000 0.468 157 V N 1.059 120.954 119.914 -0.031 0.000 2.932 157 V HA 0.866 5.006 4.120 0.033 0.000 0.307 157 V C -1.666 174.420 176.094 -0.014 0.000 1.147 157 V CA -0.622 61.666 62.300 -0.019 0.000 0.951 157 V CB 1.909 33.728 31.823 -0.006 0.000 1.031 157 V HN 0.256 nan 8.190 nan 0.000 0.426 158 A N 5.223 128.039 122.820 -0.008 0.000 2.355 158 A HA 0.743 5.083 4.320 0.033 0.000 0.317 158 A C -0.626 176.962 177.584 0.006 0.000 1.094 158 A CA -0.792 51.246 52.037 0.002 0.000 0.764 158 A CB 1.456 20.461 19.000 0.009 0.000 1.230 158 A HN 0.923 nan 8.150 nan 0.000 0.448 159 K N 2.637 123.042 120.400 0.008 0.000 2.368 159 K HA 0.469 4.809 4.320 0.033 0.000 0.282 159 K C -0.288 176.320 176.600 0.012 0.000 1.035 159 K CA -0.101 56.191 56.287 0.008 0.000 0.973 159 K CB 0.131 32.635 32.500 0.008 0.000 0.957 159 K HN 0.690 nan 8.250 nan 0.000 0.474 160 I N -0.672 119.905 120.570 0.012 0.000 3.170 160 I HA 0.371 4.561 4.170 0.033 0.000 0.312 160 I C -0.151 175.974 176.117 0.014 0.000 1.085 160 I CA -1.191 60.119 61.300 0.017 0.000 0.999 160 I CB 1.370 39.383 38.000 0.021 0.000 1.233 160 I HN 0.526 nan 8.210 nan 0.000 0.467 161 D N 1.827 122.238 120.400 0.018 0.000 2.583 161 D HA -0.023 4.637 4.640 0.033 0.000 0.232 161 D C 1.106 177.412 176.300 0.011 0.000 1.128 161 D CA 0.694 54.702 54.000 0.013 0.000 0.859 161 D CB 1.622 42.431 40.800 0.015 0.000 1.169 161 D HN 0.753 nan 8.370 nan 0.000 0.481 162 A N 3.720 126.544 122.820 0.006 0.000 2.070 162 A HA -0.028 4.312 4.320 0.033 0.000 0.220 162 A C 1.765 179.352 177.584 0.005 0.000 1.159 162 A CA 1.680 53.719 52.037 0.004 0.000 0.656 162 A CB 0.009 19.010 19.000 0.001 0.000 0.800 162 A HN 0.597 nan 8.150 nan 0.000 0.453 163 A N -0.038 122.785 122.820 0.005 0.000 2.348 163 A HA 0.418 4.758 4.320 0.033 0.000 0.224 163 A C 1.152 178.746 177.584 0.016 0.000 1.227 163 A CA 0.556 52.595 52.037 0.004 0.000 0.885 163 A CB -0.502 18.495 19.000 -0.006 0.000 0.933 163 A HN 0.649 nan 8.150 nan 0.000 0.506 164 S N 1.512 117.229 115.700 0.028 0.000 2.572 164 S HA 0.385 4.875 4.470 0.033 0.000 0.279 164 S C -2.678 171.957 174.600 0.057 0.000 1.341 164 S CA -1.069 57.167 58.200 0.061 0.000 1.043 164 S CB 0.298 63.539 63.200 0.069 0.000 0.887 164 S HN 0.249 nan 8.310 nan 0.000 0.516 165 P HA 0.259 nan 4.420 nan 0.000 0.284 165 P C 0.541 177.859 177.300 0.030 0.000 1.343 165 P CA -0.496 62.644 63.100 0.067 0.000 0.826 165 P CB 0.566 32.332 31.700 0.109 0.000 0.956 166 L N 2.570 123.803 121.223 0.016 0.000 2.191 166 L HA -0.151 4.209 4.340 0.033 0.000 0.212 166 L C 2.358 179.227 176.870 -0.001 0.000 1.103 166 L CA 1.313 56.154 54.840 0.002 0.000 0.769 166 L CB -0.687 41.375 42.059 0.005 0.000 0.908 166 L HN 0.378 nan 8.230 nan 0.000 0.438 167 E N 0.706 120.912 120.200 0.009 0.000 2.472 167 E HA -0.175 4.195 4.350 0.033 0.000 0.200 167 E C 1.267 177.856 176.600 -0.018 0.000 1.046 167 E CA 0.883 57.289 56.400 0.010 0.000 0.871 167 E CB 0.055 29.766 29.700 0.020 0.000 0.806 167 E HN 0.478 nan 8.360 nan 0.000 0.533 168 K N 0.710 121.077 120.400 -0.054 0.000 2.273 168 K HA 0.075 4.415 4.320 0.033 0.000 0.206 168 K C 2.356 178.797 176.600 -0.264 0.000 1.072 168 K CA 1.122 57.318 56.287 -0.151 0.000 0.953 168 K CB -0.413 31.990 32.500 -0.162 0.000 1.043 168 K HN 0.159 nan 8.250 nan 0.000 0.477 169 V N 1.225 120.983 119.914 -0.260 0.000 3.078 169 V HA -0.173 3.967 4.120 0.033 0.000 0.265 169 V C 2.592 178.623 176.094 -0.105 0.000 1.122 169 V CA 1.278 63.421 62.300 -0.262 0.000 1.141 169 V CB -1.890 29.834 31.823 -0.165 0.000 0.735 169 V HN 0.358 nan 8.190 nan 0.000 0.498 170 C N 0.033 119.299 119.300 -0.058 0.000 2.403 170 C HA -0.140 4.340 4.460 0.033 0.000 0.279 170 C C 2.429 177.432 174.990 0.021 0.000 1.269 170 C CA 0.923 59.940 59.018 -0.001 0.000 1.774 170 C CB -1.951 25.800 27.740 0.018 0.000 1.993 170 C HN 0.574 nan 8.230 nan 0.000 0.496 171 L N 0.547 121.766 121.223 -0.007 0.000 2.265 171 L HA -0.047 4.313 4.340 0.033 0.000 0.215 171 L C 2.698 179.650 176.870 0.137 0.000 1.117 171 L CA 1.290 56.160 54.840 0.049 0.000 0.782 171 L CB -0.515 41.553 42.059 0.016 0.000 0.914 171 L HN 0.356 nan 8.230 nan 0.000 0.441 172 I N -0.150 120.477 120.570 0.096 0.000 2.756 172 I HA -0.141 4.049 4.170 0.033 0.000 0.262 172 I C 2.416 178.712 176.117 0.299 0.000 1.225 172 I CA 0.927 62.337 61.300 0.184 0.000 1.472 172 I CB -0.515 37.542 38.000 0.095 0.000 1.094 172 I HN 0.241 nan 8.210 nan 0.000 0.454 173 G N -0.748 108.199 108.800 0.246 0.000 2.509 173 G HA2 -0.181 3.799 3.960 0.033 0.000 0.218 173 G HA3 -0.181 3.799 3.960 0.033 0.000 0.218 173 G C 1.222 176.418 174.900 0.494 0.000 1.124 173 G CA 0.960 46.234 45.100 0.289 0.000 0.776 173 G HN 0.504 nan 8.290 nan 0.000 0.547 174 C N -2.618 116.976 119.300 0.490 0.000 3.269 174 C HA 0.446 4.926 4.460 0.033 0.000 0.227 174 C C 2.873 178.117 174.990 0.424 0.000 2.518 174 C CA 1.473 60.873 59.018 0.637 0.000 1.174 174 C CB -0.450 27.510 27.740 0.366 0.000 1.363 174 C HN 0.336 nan 8.230 nan 0.000 0.689 175 G N 0.422 109.371 108.800 0.247 0.000 2.446 175 G HA2 -0.173 3.806 3.960 0.033 0.000 0.217 175 G HA3 -0.173 3.806 3.960 0.033 0.000 0.217 175 G C 1.339 176.316 174.900 0.129 0.000 1.168 175 G CA 1.499 46.701 45.100 0.170 0.000 0.771 175 G HN 0.608 nan 8.290 nan 0.000 0.551 176 F N 2.259 122.227 119.950 0.029 0.000 2.084 176 F HA -0.055 4.487 4.527 0.025 0.000 0.296 176 F C 2.909 178.664 175.800 -0.075 0.000 1.111 176 F CA 1.935 59.902 58.000 -0.055 0.000 1.224 176 F CB -0.407 38.505 39.000 -0.148 0.000 0.991 176 F HN 0.154 nan 8.300 nan 0.000 0.471 177 S N -0.285 115.304 115.700 -0.185 0.000 2.382 177 S HA -0.191 4.299 4.470 0.033 0.000 0.228 177 S C 1.950 176.402 174.600 -0.248 0.000 1.027 177 S CA 1.696 59.696 58.200 -0.332 0.000 0.991 177 S CB -0.820 62.080 63.200 -0.499 0.000 0.823 177 S HN 0.495 nan 8.310 nan 0.000 0.469 178 T N 1.699 116.164 114.554 -0.147 0.000 2.674 178 T HA -0.065 4.304 4.350 0.033 0.000 0.265 178 T C 2.092 176.729 174.700 -0.106 0.000 1.039 178 T CA 1.502 63.581 62.100 -0.035 0.000 1.150 178 T CB -0.906 68.069 68.868 0.179 0.000 0.864 178 T HN 0.559 nan 8.240 nan 0.000 0.427 179 G N -0.445 108.266 108.800 -0.147 0.000 2.414 179 G HA2 -0.208 3.772 3.960 0.033 0.000 0.215 179 G HA3 -0.208 3.772 3.960 0.033 0.000 0.215 179 G C 1.396 176.122 174.900 -0.290 0.000 1.188 179 G CA 0.599 45.585 45.100 -0.189 0.000 0.783 179 G HN 0.474 nan 8.290 nan 0.000 0.537 180 Y N 1.844 121.791 120.300 -0.587 0.000 2.097 180 Y HA -0.104 4.464 4.550 0.030 0.000 0.282 180 Y C 2.880 178.564 175.900 -0.360 0.000 1.152 180 Y CA 1.852 59.602 58.100 -0.585 0.000 1.136 180 Y CB -0.531 37.294 38.460 -1.060 0.000 0.975 180 Y HN 0.146 nan 8.280 nan 0.000 0.498 181 G N -1.688 107.000 108.800 -0.188 0.000 2.408 181 G HA2 -0.226 3.754 3.960 0.033 0.000 0.217 181 G HA3 -0.226 3.754 3.960 0.033 0.000 0.217 181 G C 1.866 176.530 174.900 -0.393 0.000 1.150 181 G CA 1.001 45.800 45.100 -0.502 0.000 0.776 181 G HN 0.424 nan 8.290 nan 0.000 0.542 182 S N 0.917 116.467 115.700 -0.250 0.000 2.383 182 S HA -0.070 4.420 4.470 0.033 0.000 0.229 182 S C 2.703 177.310 174.600 0.011 0.000 1.030 182 S CA 1.326 59.480 58.200 -0.077 0.000 1.002 182 S CB -0.280 62.935 63.200 0.025 0.000 0.829 182 S HN 0.608 nan 8.310 nan 0.000 0.467 183 A N 0.784 123.470 122.820 -0.223 0.000 1.843 183 A HA 0.057 4.397 4.320 0.033 0.000 0.213 183 A C 2.309 179.738 177.584 -0.260 0.000 1.202 183 A CA 1.259 53.145 52.037 -0.252 0.000 0.607 183 A CB -0.768 17.921 19.000 -0.517 0.000 0.847 183 A HN 0.334 nan 8.150 nan 0.000 0.445 184 V N -0.211 119.477 119.914 -0.377 0.000 2.591 184 V HA -0.097 4.042 4.120 0.033 0.000 0.249 184 V C 2.394 178.347 176.094 -0.235 0.000 1.053 184 V CA 2.276 64.380 62.300 -0.326 0.000 1.068 184 V CB -0.379 31.209 31.823 -0.392 0.000 0.689 184 V HN 0.655 nan 8.190 nan 0.000 0.462 185 K N -0.750 119.484 120.400 -0.276 0.000 2.286 185 K HA 0.070 4.410 4.320 0.033 0.000 0.203 185 K C 1.920 178.414 176.600 -0.176 0.000 1.078 185 K CA 0.615 56.752 56.287 -0.251 0.000 0.957 185 K CB 0.542 32.775 32.500 -0.445 0.000 1.018 185 K HN 0.198 nan 8.250 nan 0.000 0.484 186 V N 1.259 121.073 119.914 -0.167 0.000 2.283 186 V HA -0.055 4.085 4.120 0.033 0.000 0.239 186 V C 2.335 178.408 176.094 -0.036 0.000 1.035 186 V CA 1.940 64.189 62.300 -0.086 0.000 1.018 186 V CB -0.412 31.373 31.823 -0.063 0.000 0.658 186 V HN 0.427 nan 8.190 nan 0.000 0.459 187 A N -1.066 121.748 122.820 -0.010 0.000 1.969 187 A HA -0.158 4.182 4.320 0.033 0.000 0.218 187 A C 1.292 178.806 177.584 -0.117 0.000 1.169 187 A CA 1.288 53.312 52.037 -0.021 0.000 0.635 187 A CB -0.445 18.550 19.000 -0.008 0.000 0.810 187 A HN 0.621 nan 8.150 nan 0.000 0.445 188 K N -1.011 119.284 120.400 -0.176 0.000 3.244 188 K HA -0.110 4.230 4.320 0.033 0.000 0.270 188 K C -0.423 175.943 176.600 -0.390 0.000 1.016 188 K CA 0.306 56.477 56.287 -0.193 0.000 0.754 188 K CB -2.083 30.377 32.500 -0.067 0.000 1.326 188 K HN 0.265 nan 8.250 nan 0.000 0.465 189 V N 1.391 120.924 119.914 -0.636 0.000 2.720 189 V HA -0.073 4.067 4.120 0.033 0.000 0.307 189 V C 1.323 177.192 176.094 -0.374 0.000 1.071 189 V CA 0.996 62.726 62.300 -0.950 0.000 1.199 189 V CB 0.765 32.252 31.823 -0.560 0.000 0.900 189 V HN 0.533 nan 8.190 nan 0.000 0.494 190 T N 2.701 117.176 114.554 -0.131 0.000 2.943 190 T HA 0.430 4.800 4.350 0.033 0.000 0.284 190 T C -0.300 174.435 174.700 0.059 0.000 1.015 190 T CA -0.783 61.347 62.100 0.050 0.000 1.042 190 T CB 1.299 70.271 68.868 0.174 0.000 1.055 190 T HN 0.648 nan 8.240 nan 0.000 0.500 191 Q N 0.134 119.956 119.800 0.037 0.000 2.286 191 Q HA 0.356 4.716 4.340 0.033 0.000 0.290 191 Q C 1.397 177.428 176.000 0.052 0.000 1.049 191 Q CA 1.370 57.194 55.803 0.035 0.000 0.923 191 Q CB -0.182 28.569 28.738 0.023 0.000 1.183 191 Q HN 1.270 nan 8.270 nan 0.000 0.383 192 G N 2.297 111.128 108.800 0.051 0.000 2.179 192 G HA2 -0.310 3.670 3.960 0.033 0.000 0.260 192 G HA3 -0.310 3.670 3.960 0.033 0.000 0.260 192 G C 0.109 175.054 174.900 0.075 0.000 0.977 192 G CA 0.370 45.501 45.100 0.051 0.000 0.641 192 G HN 0.831 nan 8.290 nan 0.000 0.533 193 S N -0.604 115.169 115.700 0.123 0.000 2.645 193 S HA 0.688 5.178 4.470 0.033 0.000 0.266 193 S C 0.115 174.812 174.600 0.161 0.000 1.258 193 S CA 0.482 58.791 58.200 0.181 0.000 0.990 193 S CB 1.803 65.237 63.200 0.389 0.000 0.967 193 S HN 0.547 nan 8.310 nan 0.000 0.556 194 T N 1.235 115.885 114.554 0.161 0.000 2.771 194 T HA 0.530 4.900 4.350 0.033 0.000 0.281 194 T C -0.539 174.279 174.700 0.197 0.000 0.982 194 T CA -0.439 61.740 62.100 0.132 0.000 0.978 194 T CB 0.079 68.991 68.868 0.073 0.000 0.930 194 T HN 0.759 nan 8.240 nan 0.000 0.447 195 C N 2.833 122.252 119.300 0.198 0.000 2.493 195 C HA 0.922 5.402 4.460 0.033 0.000 0.326 195 C C 0.442 175.541 174.990 0.183 0.000 1.200 195 C CA -0.874 58.310 59.018 0.277 0.000 1.739 195 C CB 0.714 28.650 27.740 0.326 0.000 2.300 195 C HN 0.996 nan 8.230 nan 0.000 0.500 196 A N 2.109 125.067 122.820 0.231 0.000 2.319 196 A HA 0.749 5.089 4.320 0.033 0.000 0.310 196 A C -1.019 176.721 177.584 0.261 0.000 1.152 196 A CA -0.265 51.850 52.037 0.129 0.000 0.783 196 A CB 0.731 19.790 19.000 0.098 0.000 1.184 196 A HN 0.732 nan 8.150 nan 0.000 0.474 197 V N 3.061 123.033 119.914 0.097 0.000 2.350 197 V HA 0.363 4.503 4.120 0.033 0.000 0.285 197 V C -1.071 175.059 176.094 0.060 0.000 1.014 197 V CA -0.231 62.178 62.300 0.180 0.000 0.831 197 V CB 0.615 32.472 31.823 0.057 0.000 1.000 197 V HN 0.713 nan 8.190 nan 0.000 0.433 198 F N 3.287 123.326 119.950 0.147 0.000 2.375 198 F HA 0.695 5.241 4.527 0.032 0.000 0.362 198 F C 0.946 176.818 175.800 0.119 0.000 1.129 198 F CA 0.008 58.080 58.000 0.120 0.000 1.154 198 F CB 1.315 40.383 39.000 0.114 0.000 1.205 198 F HN 0.746 nan 8.300 nan 0.000 0.513 199 G N 4.243 113.176 108.800 0.221 0.000 3.448 199 G HA2 -0.095 3.885 3.960 0.033 0.000 0.685 199 G HA3 -0.095 3.885 3.960 0.033 0.000 0.685 199 G C -0.824 174.156 174.900 0.134 0.000 1.151 199 G CA -1.104 44.105 45.100 0.181 0.000 1.023 199 G HN 0.656 nan 8.290 nan 0.000 0.499 200 L N 2.600 123.899 121.223 0.127 0.000 3.141 200 L HA 0.469 4.829 4.340 0.033 0.000 0.263 200 L C 1.541 178.469 176.870 0.095 0.000 1.312 200 L CA 0.012 54.918 54.840 0.111 0.000 1.012 200 L CB 0.263 42.411 42.059 0.148 0.000 1.408 200 L HN 0.720 nan 8.230 nan 0.000 0.559 201 G N -0.449 108.402 108.800 0.085 0.000 2.508 201 G HA2 0.336 4.316 3.960 0.033 0.000 0.278 201 G HA3 0.336 4.316 3.960 0.033 0.000 0.278 201 G C 1.058 175.998 174.900 0.067 0.000 1.389 201 G CA 0.191 45.333 45.100 0.069 0.000 1.050 201 G HN 0.251 nan 8.290 nan 0.000 0.522 202 G N -1.356 107.480 108.800 0.061 0.000 2.469 202 G HA2 -0.163 3.817 3.960 0.033 0.000 0.220 202 G HA3 -0.163 3.817 3.960 0.033 0.000 0.220 202 G C 1.577 176.520 174.900 0.071 0.000 1.136 202 G CA 1.570 46.712 45.100 0.070 0.000 0.759 202 G HN 0.424 nan 8.290 nan 0.000 0.562 203 V N 1.208 121.160 119.914 0.063 0.000 2.407 203 V HA 0.034 4.174 4.120 0.033 0.000 0.245 203 V C 3.100 179.204 176.094 0.017 0.000 1.041 203 V CA 1.738 64.067 62.300 0.047 0.000 1.040 203 V CB -1.004 30.860 31.823 0.069 0.000 0.671 203 V HN 0.411 nan 8.190 nan 0.000 0.455 204 G N 0.048 108.871 108.800 0.039 0.000 2.422 204 G HA2 -0.173 3.806 3.960 0.033 0.000 0.218 204 G HA3 -0.173 3.806 3.960 0.033 0.000 0.218 204 G C 1.602 176.500 174.900 -0.003 0.000 1.146 204 G CA 0.761 45.874 45.100 0.022 0.000 0.769 204 G HN 0.447 nan 8.290 nan 0.000 0.547 205 L N 0.838 122.081 121.223 0.033 0.000 2.083 205 L HA -0.088 4.272 4.340 0.033 0.000 0.209 205 L C 3.170 180.066 176.870 0.043 0.000 1.083 205 L CA 1.195 56.063 54.840 0.047 0.000 0.752 205 L CB -0.337 41.769 42.059 0.078 0.000 0.899 205 L HN 0.180 nan 8.230 nan 0.000 0.433 206 S N -0.528 115.192 115.700 0.034 0.000 2.383 206 S HA -0.136 4.354 4.470 0.033 0.000 0.227 206 S C 2.068 176.594 174.600 -0.124 0.000 1.026 206 S CA 1.080 59.277 58.200 -0.006 0.000 0.981 206 S CB -0.238 62.909 63.200 -0.087 0.000 0.818 206 S HN 0.159 nan 8.310 nan 0.000 0.472 207 V N 2.318 122.115 119.914 -0.195 0.000 2.282 207 V HA -0.228 3.912 4.120 0.033 0.000 0.249 207 V C 2.089 177.976 176.094 -0.345 0.000 1.057 207 V CA 1.749 63.819 62.300 -0.384 0.000 1.032 207 V CB -0.736 30.793 31.823 -0.491 0.000 0.645 207 V HN 0.441 nan 8.190 nan 0.000 0.447 208 I N -0.802 119.655 120.570 -0.187 0.000 2.163 208 I HA -0.346 3.844 4.170 0.033 0.000 0.243 208 I C 2.567 178.649 176.117 -0.057 0.000 1.085 208 I CA 1.994 63.227 61.300 -0.111 0.000 1.347 208 I CB -0.355 37.623 38.000 -0.037 0.000 1.044 208 I HN 0.272 nan 8.210 nan 0.000 0.408 209 M N 0.137 119.753 119.600 0.026 0.000 2.106 209 M HA -0.191 4.309 4.480 0.033 0.000 0.259 209 M C 2.382 178.730 176.300 0.081 0.000 1.068 209 M CA 2.199 57.592 55.300 0.154 0.000 1.100 209 M CB -0.991 31.819 32.600 0.351 0.000 1.351 209 M HN 0.426 nan 8.290 nan 0.000 0.404 210 G N -0.623 108.075 108.800 -0.170 0.000 2.402 210 G HA2 -0.187 3.793 3.960 0.033 0.000 0.216 210 G HA3 -0.187 3.793 3.960 0.033 0.000 0.216 210 G C 1.496 176.170 174.900 -0.377 0.000 1.162 210 G CA 0.963 45.688 45.100 -0.625 0.000 0.777 210 G HN 0.479 nan 8.290 nan 0.000 0.539 211 C N 0.085 119.217 119.300 -0.280 0.000 2.429 211 C HA 0.050 4.529 4.460 0.033 0.000 0.277 211 C C 2.720 177.654 174.990 -0.093 0.000 1.262 211 C CA 1.176 60.085 59.018 -0.181 0.000 1.733 211 C CB -0.613 27.046 27.740 -0.136 0.000 2.010 211 C HN 0.569 nan 8.230 nan 0.000 0.483 212 K N 1.241 121.609 120.400 -0.052 0.000 2.057 212 K HA -0.111 4.229 4.320 0.033 0.000 0.207 212 K C 2.125 178.732 176.600 0.013 0.000 1.049 212 K CA 1.548 57.836 56.287 0.001 0.000 0.931 212 K CB -0.310 32.211 32.500 0.035 0.000 0.714 212 K HN 0.388 nan 8.250 nan 0.000 0.440 213 A N 0.896 123.726 122.820 0.017 0.000 1.972 213 A HA -0.084 4.256 4.320 0.033 0.000 0.219 213 A C 2.200 179.778 177.584 -0.011 0.000 1.169 213 A CA 1.785 53.850 52.037 0.048 0.000 0.635 213 A CB -0.669 18.400 19.000 0.115 0.000 0.810 213 A HN 0.475 nan 8.150 nan 0.000 0.446 214 A N -1.747 121.024 122.820 -0.081 0.000 2.206 214 A HA 0.389 4.729 4.320 0.033 0.000 0.211 214 A C 1.781 179.343 177.584 -0.037 0.000 1.158 214 A CA 1.242 53.229 52.037 -0.083 0.000 0.761 214 A CB -0.974 17.933 19.000 -0.156 0.000 0.801 214 A HN 1.935 nan 8.150 nan 0.000 0.473 215 G N -1.611 107.181 108.800 -0.014 0.000 2.149 215 G HA2 0.108 4.088 3.960 0.033 0.000 0.235 215 G HA3 0.108 4.088 3.960 0.033 0.000 0.235 215 G C 0.408 175.318 174.900 0.018 0.000 1.018 215 G CA 0.280 45.385 45.100 0.008 0.000 0.728 215 G HN 1.631 nan 8.290 nan 0.000 0.508 216 A N -0.372 122.457 122.820 0.014 0.000 2.561 216 A HA 0.647 4.987 4.320 0.033 0.000 0.234 216 A C 1.725 179.334 177.584 0.043 0.000 1.055 216 A CA 1.195 53.260 52.037 0.046 0.000 0.756 216 A CB 0.306 19.337 19.000 0.051 0.000 0.986 216 A HN 1.876 nan 8.150 nan 0.000 0.505 217 A N 3.100 125.952 122.820 0.053 0.000 1.935 217 A HA 0.163 4.503 4.320 0.033 0.000 0.214 217 A C 1.212 178.817 177.584 0.034 0.000 1.178 217 A CA 0.896 52.956 52.037 0.039 0.000 0.640 217 A CB 0.058 19.082 19.000 0.039 0.000 0.825 217 A HN 0.787 nan 8.150 nan 0.000 0.447 218 R N -1.059 119.467 120.500 0.044 0.000 2.628 218 R HA 0.685 5.044 4.340 0.033 0.000 0.288 218 R C -1.794 174.530 176.300 0.041 0.000 0.980 218 R CA -0.335 55.784 56.100 0.032 0.000 0.891 218 R CB 1.867 32.183 30.300 0.028 0.000 1.188 218 R HN 0.220 nan 8.270 nan 0.000 0.450 219 I N 4.436 125.016 120.570 0.017 0.000 2.476 219 I HA 0.344 4.534 4.170 0.033 0.000 0.281 219 I C -0.546 175.556 176.117 -0.025 0.000 1.040 219 I CA -0.492 60.817 61.300 0.014 0.000 1.094 219 I CB 1.801 39.803 38.000 0.003 0.000 1.219 219 I HN 0.434 nan 8.210 nan 0.000 0.450 220 I N 5.494 126.042 120.570 -0.035 0.000 2.297 220 I HA 0.354 4.544 4.170 0.033 0.000 0.291 220 I C 0.973 177.003 176.117 -0.146 0.000 1.033 220 I CA -0.246 60.992 61.300 -0.103 0.000 1.253 220 I CB 1.154 39.087 38.000 -0.112 0.000 1.396 220 I HN 0.607 nan 8.210 nan 0.000 0.476 221 G N 5.848 114.539 108.800 -0.183 0.000 2.370 221 G HA2 0.499 4.479 3.960 0.033 0.000 0.272 221 G HA3 0.499 4.479 3.960 0.033 0.000 0.272 221 G C -0.537 174.205 174.900 -0.264 0.000 1.208 221 G CA -0.207 44.781 45.100 -0.186 0.000 0.856 221 G HN 0.378 nan 8.290 nan 0.000 0.500 222 V N 3.463 123.240 119.914 -0.228 0.000 2.443 222 V HA 0.511 4.651 4.120 0.033 0.000 0.293 222 V C -0.813 175.299 176.094 0.031 0.000 1.021 222 V CA -0.742 61.422 62.300 -0.227 0.000 0.848 222 V CB 1.645 33.051 31.823 -0.695 0.000 0.998 222 V HN 0.801 nan 8.190 nan 0.000 0.424 223 D N 2.620 123.169 120.400 0.249 0.000 2.736 223 D HA 0.370 5.030 4.640 0.033 0.000 0.223 223 D C 0.587 177.034 176.300 0.245 0.000 1.231 223 D CA -0.487 53.675 54.000 0.271 0.000 0.818 223 D CB 2.657 43.641 40.800 0.308 0.000 1.587 223 D HN 0.498 nan 8.370 nan 0.000 0.463 224 I N -0.203 120.453 120.570 0.143 0.000 3.428 224 I HA 0.196 4.386 4.170 0.033 0.000 0.286 224 I C 0.523 176.635 176.117 -0.008 0.000 1.287 224 I CA 0.143 61.496 61.300 0.090 0.000 1.396 224 I CB -0.040 38.014 38.000 0.089 0.000 1.062 224 I HN -0.038 nan 8.210 nan 0.000 0.471 225 N N 2.990 121.654 118.700 -0.059 0.000 2.609 225 N HA 0.096 4.856 4.740 0.033 0.000 0.234 225 N C 0.985 176.244 175.510 -0.419 0.000 1.001 225 N CA -0.395 52.562 53.050 -0.155 0.000 0.926 225 N CB 0.943 39.386 38.487 -0.074 0.000 1.130 225 N HN 0.396 nan 8.380 nan 0.000 0.510 226 K N 1.856 121.896 120.400 -0.600 0.000 2.360 226 K HA -0.127 4.213 4.320 0.033 0.000 0.201 226 K C -0.179 175.991 176.600 -0.715 0.000 1.046 226 K CA 1.163 56.759 56.287 -1.151 0.000 0.940 226 K CB 0.175 32.291 32.500 -0.642 0.000 0.748 226 K HN 0.253 nan 8.250 nan 0.000 0.465 227 D N 1.417 121.612 120.400 -0.342 0.000 2.350 227 D HA -0.080 4.580 4.640 0.033 0.000 0.216 227 D C 1.270 177.518 176.300 -0.087 0.000 0.968 227 D CA 0.760 54.666 54.000 -0.157 0.000 0.894 227 D CB 0.127 40.876 40.800 -0.085 0.000 0.909 227 D HN 0.277 nan 8.370 nan 0.000 0.520 228 K N 0.008 120.339 120.400 -0.115 0.000 2.365 228 K HA 0.011 4.351 4.320 0.033 0.000 0.197 228 K C 1.639 178.375 176.600 0.226 0.000 1.042 228 K CA 0.077 56.396 56.287 0.054 0.000 0.987 228 K CB -0.115 32.440 32.500 0.091 0.000 0.779 228 K HN 0.166 nan 8.250 nan 0.000 0.484 229 F N 1.629 121.593 119.950 0.023 0.000 2.146 229 F HA -0.052 4.494 4.527 0.033 0.000 0.298 229 F C 2.511 178.323 175.800 0.020 0.000 1.096 229 F CA 0.343 58.355 58.000 0.020 0.000 1.275 229 F CB -1.373 37.638 39.000 0.019 0.000 1.008 229 F HN -0.017 nan 8.300 nan 0.000 0.480 230 A N 0.078 123.027 122.820 0.214 0.000 1.865 230 A HA -0.275 4.065 4.320 0.033 0.000 0.217 230 A C 2.263 179.906 177.584 0.098 0.000 1.191 230 A CA 2.275 54.387 52.037 0.125 0.000 0.623 230 A CB -0.745 18.306 19.000 0.084 0.000 0.826 230 A HN 0.213 nan 8.150 nan 0.000 0.444 231 K N 0.114 120.572 120.400 0.096 0.000 2.057 231 K HA 0.036 4.376 4.320 0.033 0.000 0.207 231 K C 2.010 178.659 176.600 0.082 0.000 1.049 231 K CA 1.632 57.966 56.287 0.079 0.000 0.931 231 K CB -0.723 31.822 32.500 0.075 0.000 0.714 231 K HN 0.340 nan 8.250 nan 0.000 0.440 232 A N 1.044 123.925 122.820 0.101 0.000 1.892 232 A HA -0.242 4.098 4.320 0.033 0.000 0.218 232 A C 1.991 179.602 177.584 0.046 0.000 1.188 232 A CA 2.164 54.246 52.037 0.075 0.000 0.631 232 A CB -0.522 18.528 19.000 0.082 0.000 0.822 232 A HN 0.412 nan 8.150 nan 0.000 0.447 233 K N -0.457 119.971 120.400 0.047 0.000 2.097 233 K HA -0.147 4.193 4.320 0.033 0.000 0.206 233 K C 1.960 178.582 176.600 0.037 0.000 1.049 233 K CA 1.505 57.810 56.287 0.029 0.000 0.933 233 K CB -0.202 32.316 32.500 0.030 0.000 0.717 233 K HN 0.635 nan 8.250 nan 0.000 0.442 234 E N 0.471 120.700 120.200 0.048 0.000 2.085 234 E HA -0.176 4.194 4.350 0.033 0.000 0.194 234 E C 1.792 178.424 176.600 0.053 0.000 0.994 234 E CA 1.710 58.139 56.400 0.048 0.000 0.801 234 E CB -0.038 29.692 29.700 0.050 0.000 0.743 234 E HN 0.261 nan 8.360 nan 0.000 0.453 235 V N -3.702 116.248 119.914 0.060 0.000 3.649 235 V HA 0.431 4.570 4.120 0.033 0.000 0.275 235 V C 1.101 177.232 176.094 0.061 0.000 1.281 235 V CA 0.628 62.972 62.300 0.073 0.000 1.143 235 V CB 0.393 32.271 31.823 0.092 0.000 0.892 235 V HN 0.300 nan 8.190 nan 0.000 0.441 236 G N -0.639 108.185 108.800 0.041 0.000 2.559 236 G HA2 0.116 4.096 3.960 0.033 0.000 0.202 236 G HA3 0.116 4.096 3.960 0.033 0.000 0.202 236 G C 0.368 175.274 174.900 0.010 0.000 0.992 236 G CA -0.045 45.072 45.100 0.029 0.000 0.764 236 G HN 1.339 nan 8.290 nan 0.000 0.525 237 A N 1.090 123.910 122.820 0.000 0.000 2.488 237 A HA 0.583 4.923 4.320 0.033 0.000 0.249 237 A C 1.627 179.196 177.584 -0.027 0.000 1.083 237 A CA 1.566 53.588 52.037 -0.024 0.000 0.768 237 A CB 0.315 19.287 19.000 -0.046 0.000 1.017 237 A HN 1.274 nan 8.150 nan 0.000 0.496 238 T N 0.010 114.545 114.554 -0.031 0.000 3.044 238 T HA 0.221 4.591 4.350 0.033 0.000 0.255 238 T C 0.453 175.125 174.700 -0.046 0.000 1.073 238 T CA 0.945 63.030 62.100 -0.026 0.000 1.125 238 T CB -0.054 68.807 68.868 -0.011 0.000 0.908 238 T HN 0.713 nan 8.240 nan 0.000 0.480 239 E N -0.963 119.189 120.200 -0.080 0.000 2.383 239 E HA 0.619 4.989 4.350 0.033 0.000 0.275 239 E C -1.738 174.727 176.600 -0.224 0.000 0.918 239 E CA -1.010 55.318 56.400 -0.121 0.000 0.764 239 E CB 2.471 32.114 29.700 -0.095 0.000 1.252 239 E HN 0.139 nan 8.360 nan 0.000 0.449 240 C N 1.685 120.772 119.300 -0.355 0.000 2.547 240 C HA 0.692 5.172 4.460 0.033 0.000 0.313 240 C C -0.729 173.863 174.990 -0.664 0.000 1.191 240 C CA -0.638 57.945 59.018 -0.725 0.000 1.474 240 C CB 0.903 27.829 27.740 -1.357 0.000 2.081 240 C HN 0.527 nan 8.230 nan 0.000 0.476 241 V N 1.666 121.278 119.914 -0.504 0.000 2.735 241 V HA 0.716 4.856 4.120 0.033 0.000 0.310 241 V C -0.854 175.347 176.094 0.179 0.000 1.061 241 V CA -0.457 61.796 62.300 -0.078 0.000 0.913 241 V CB 1.981 33.783 31.823 -0.036 0.000 1.005 241 V HN 0.808 nan 8.190 nan 0.000 0.428 242 N N 3.993 122.953 118.700 0.434 0.000 2.446 242 N HA 0.538 5.298 4.740 0.033 0.000 0.265 242 N C -1.940 173.781 175.510 0.352 0.000 0.975 242 N CA -2.330 50.971 53.050 0.419 0.000 0.928 242 N CB 2.111 40.821 38.487 0.373 0.000 1.160 242 N HN 0.371 nan 8.380 nan 0.000 0.495 243 P HA -0.183 nan 4.420 nan 0.000 0.218 243 P C 0.648 178.097 177.300 0.248 0.000 1.150 243 P CA 1.565 64.806 63.100 0.235 0.000 0.841 243 P CB 0.349 32.153 31.700 0.173 0.000 0.784 244 Q N -1.216 118.695 119.800 0.185 0.000 2.297 244 Q HA -0.119 4.240 4.340 0.033 0.000 0.204 244 Q C 1.142 177.193 176.000 0.086 0.000 0.962 244 Q CA 0.882 56.756 55.803 0.119 0.000 0.879 244 Q CB -0.390 28.395 28.738 0.079 0.000 0.947 244 Q HN 0.324 nan 8.270 nan 0.000 0.462 245 D N -0.730 119.719 120.400 0.083 0.000 2.363 245 D HA -0.032 4.628 4.640 0.033 0.000 0.220 245 D C -0.455 175.684 176.300 -0.268 0.000 0.994 245 D CA 0.786 54.718 54.000 -0.113 0.000 0.890 245 D CB 0.171 40.831 40.800 -0.233 0.000 0.906 245 D HN 0.175 nan 8.370 nan 0.000 0.530 246 Y N -0.172 120.152 120.300 0.040 0.000 2.468 246 Y HA 0.310 4.880 4.550 0.033 0.000 0.342 246 Y C 1.490 177.408 175.900 0.029 0.000 1.021 246 Y CA -0.839 57.281 58.100 0.032 0.000 1.079 246 Y CB 1.812 40.292 38.460 0.033 0.000 1.226 246 Y HN -0.427 nan 8.280 nan 0.000 0.460 247 K N 0.874 121.379 120.400 0.175 0.000 2.211 247 K HA 0.078 4.418 4.320 0.033 0.000 0.201 247 K C -0.041 176.621 176.600 0.103 0.000 1.052 247 K CA 0.630 56.981 56.287 0.107 0.000 0.973 247 K CB 0.224 32.765 32.500 0.069 0.000 0.766 247 K HN 0.524 nan 8.250 nan 0.000 0.466 248 K N 1.661 122.134 120.400 0.121 0.000 2.154 248 K HA 0.177 4.517 4.320 0.033 0.000 0.264 248 K C -2.552 174.084 176.600 0.061 0.000 1.008 248 K CA -1.928 54.402 56.287 0.072 0.000 0.937 248 K CB 0.384 32.914 32.500 0.050 0.000 1.002 248 K HN -0.175 nan 8.250 nan 0.000 0.469 249 P HA -0.039 nan 4.420 nan 0.000 0.266 249 P C 0.550 177.853 177.300 0.005 0.000 1.195 249 P CA -0.090 63.028 63.100 0.030 0.000 0.768 249 P CB 0.386 32.095 31.700 0.016 0.000 0.838 250 I N 2.625 123.209 120.570 0.023 0.000 2.423 250 I HA -0.269 3.921 4.170 0.033 0.000 0.254 250 I C 2.191 178.310 176.117 0.004 0.000 1.151 250 I CA 1.490 62.779 61.300 -0.017 0.000 1.421 250 I CB -0.708 37.331 38.000 0.065 0.000 1.079 250 I HN 0.432 nan 8.210 nan 0.000 0.431 251 Q N -0.076 119.749 119.800 0.043 0.000 2.135 251 Q HA -0.268 4.092 4.340 0.033 0.000 0.204 251 Q C 1.858 177.842 176.000 -0.026 0.000 0.981 251 Q CA 1.953 57.770 55.803 0.023 0.000 0.856 251 Q CB -0.778 27.951 28.738 -0.016 0.000 0.902 251 Q HN 0.605 nan 8.270 nan 0.000 0.425 252 E N 0.625 120.802 120.200 -0.038 0.000 2.047 252 E HA -0.121 4.249 4.350 0.033 0.000 0.191 252 E C 2.273 178.831 176.600 -0.071 0.000 0.987 252 E CA 1.367 57.739 56.400 -0.048 0.000 0.799 252 E CB 0.051 29.732 29.700 -0.032 0.000 0.752 252 E HN 0.198 nan 8.360 nan 0.000 0.449 253 V N 1.682 121.525 119.914 -0.118 0.000 2.252 253 V HA -0.301 3.839 4.120 0.033 0.000 0.249 253 V C 2.388 178.387 176.094 -0.159 0.000 1.056 253 V CA 1.678 63.857 62.300 -0.202 0.000 1.022 253 V CB -0.516 31.020 31.823 -0.478 0.000 0.641 253 V HN 0.284 nan 8.190 nan 0.000 0.445 254 L N -0.568 120.575 121.223 -0.133 0.000 2.046 254 L HA -0.180 4.179 4.340 0.033 0.000 0.208 254 L C 2.651 179.484 176.870 -0.062 0.000 1.077 254 L CA 1.975 56.760 54.840 -0.091 0.000 0.747 254 L CB -0.963 41.071 42.059 -0.040 0.000 0.896 254 L HN 0.360 nan 8.230 nan 0.000 0.432 255 T N -0.711 113.809 114.554 -0.057 0.000 2.720 255 T HA -0.199 4.171 4.350 0.033 0.000 0.268 255 T C 1.742 176.411 174.700 -0.051 0.000 1.037 255 T CA 1.421 63.486 62.100 -0.058 0.000 1.144 255 T CB -0.135 68.696 68.868 -0.063 0.000 0.864 255 T HN 0.397 nan 8.240 nan 0.000 0.444 256 E N 0.703 120.873 120.200 -0.050 0.000 2.031 256 E HA -0.080 4.290 4.350 0.033 0.000 0.193 256 E C 2.312 178.893 176.600 -0.031 0.000 0.994 256 E CA 1.080 57.458 56.400 -0.036 0.000 0.800 256 E CB -0.259 29.422 29.700 -0.030 0.000 0.752 256 E HN 0.475 nan 8.360 nan 0.000 0.447 257 M N 0.753 120.328 119.600 -0.042 0.000 2.144 257 M HA -0.158 4.342 4.480 0.033 0.000 0.260 257 M C 2.195 178.480 176.300 -0.024 0.000 1.067 257 M CA 1.636 56.916 55.300 -0.034 0.000 1.095 257 M CB -0.236 32.331 32.600 -0.055 0.000 1.365 257 M HN 0.048 nan 8.290 nan 0.000 0.406 258 S N -1.220 114.464 115.700 -0.027 0.000 2.597 258 S HA 0.163 4.653 4.470 0.033 0.000 0.224 258 S C 0.156 174.749 174.600 -0.012 0.000 0.955 258 S CA -0.280 57.911 58.200 -0.016 0.000 0.933 258 S CB -0.697 62.492 63.200 -0.019 0.000 0.788 258 S HN 0.616 nan 8.310 nan 0.000 0.488 259 N N 1.086 119.777 118.700 -0.015 0.000 2.738 259 N HA -0.129 4.631 4.740 0.033 0.000 0.249 259 N C 0.549 176.048 175.510 -0.019 0.000 1.047 259 N CA 0.374 53.417 53.050 -0.012 0.000 0.707 259 N CB -1.518 36.969 38.487 0.001 0.000 0.937 259 N HN 0.876 nan 8.380 nan 0.000 0.545 260 G N -1.894 106.883 108.800 -0.038 0.000 2.164 260 G HA2 0.399 4.379 3.960 0.033 0.000 0.154 260 G HA3 0.399 4.379 3.960 0.033 0.000 0.154 260 G C 0.336 175.175 174.900 -0.101 0.000 1.014 260 G CA 0.011 45.074 45.100 -0.062 0.000 0.683 260 G HN 1.411 nan 8.290 nan 0.000 0.500 261 G N -1.868 106.879 108.800 -0.088 0.000 2.592 261 G HA2 0.485 4.464 3.960 0.033 0.000 0.685 261 G HA3 0.485 4.464 3.960 0.033 0.000 0.685 261 G C 0.073 174.914 174.900 -0.097 0.000 1.278 261 G CA 0.126 45.158 45.100 -0.114 0.000 0.822 261 G HN 1.917 nan 8.290 nan 0.000 0.652 262 V N -0.781 119.086 119.914 -0.079 0.000 3.133 262 V HA 0.580 4.720 4.120 0.033 0.000 0.305 262 V C 1.110 177.137 176.094 -0.113 0.000 1.084 262 V CA 0.699 62.972 62.300 -0.045 0.000 1.089 262 V CB 1.490 33.321 31.823 0.013 0.000 1.073 262 V HN 0.723 nan 8.190 nan 0.000 0.477 263 D N 0.674 121.010 120.400 -0.107 0.000 2.162 263 D HA 0.096 4.756 4.640 0.033 0.000 0.203 263 D C -0.144 175.661 176.300 -0.825 0.000 0.967 263 D CA 1.822 55.587 54.000 -0.392 0.000 0.840 263 D CB 0.140 40.727 40.800 -0.356 0.000 0.972 263 D HN 0.564 nan 8.370 nan 0.000 0.482 264 F N 0.088 120.041 119.950 0.005 0.000 2.573 264 F HA 0.225 4.774 4.527 0.036 0.000 0.316 264 F C 0.035 175.754 175.800 -0.135 0.000 1.148 264 F CA -1.048 56.884 58.000 -0.113 0.000 0.940 264 F CB 1.990 40.962 39.000 -0.047 0.000 1.214 264 F HN -0.320 nan 8.300 nan 0.000 0.448 265 S N 1.599 117.213 115.700 -0.144 0.000 2.600 265 S HA 0.892 5.382 4.470 0.033 0.000 0.300 265 S C -1.346 173.049 174.600 -0.342 0.000 1.087 265 S CA -0.683 57.496 58.200 -0.034 0.000 0.965 265 S CB 1.850 65.108 63.200 0.096 0.000 1.089 265 S HN 0.327 nan 8.310 nan 0.000 0.496 266 F N 0.365 120.463 119.950 0.247 0.000 2.557 266 F HA 0.459 5.005 4.527 0.032 0.000 0.316 266 F C 0.133 176.075 175.800 0.235 0.000 1.141 266 F CA -0.634 57.482 58.000 0.193 0.000 0.922 266 F CB 1.923 41.007 39.000 0.139 0.000 1.194 266 F HN 0.601 nan 8.300 nan 0.000 0.443 267 E N 3.012 123.377 120.200 0.275 0.000 2.115 267 E HA 0.419 4.789 4.350 0.033 0.000 0.282 267 E C -0.794 175.938 176.600 0.220 0.000 0.987 267 E CA -0.108 56.411 56.400 0.198 0.000 0.797 267 E CB 1.597 31.341 29.700 0.074 0.000 1.086 267 E HN 0.521 nan 8.360 nan 0.000 0.397 268 V N 6.632 126.690 119.914 0.240 0.000 2.771 268 V HA 0.219 4.358 4.120 0.033 0.000 0.355 268 V C 0.680 176.878 176.094 0.174 0.000 1.289 268 V CA -0.060 62.354 62.300 0.190 0.000 1.231 268 V CB -0.370 31.555 31.823 0.170 0.000 1.396 268 V HN 0.610 nan 8.190 nan 0.000 0.628 269 I N 0.349 121.021 120.570 0.169 0.000 3.669 269 I HA 0.612 4.802 4.170 0.033 0.000 0.255 269 I C 1.495 177.712 176.117 0.166 0.000 1.144 269 I CA 0.690 62.088 61.300 0.163 0.000 1.447 269 I CB 0.642 38.740 38.000 0.164 0.000 1.622 269 I HN 0.411 nan 8.210 nan 0.000 0.435 270 G N 2.370 111.246 108.800 0.128 0.000 2.338 270 G HA2 -0.088 3.892 3.960 0.033 0.000 0.115 270 G HA3 -0.088 3.892 3.960 0.033 0.000 0.115 270 G C -0.333 174.596 174.900 0.049 0.000 1.053 270 G CA -0.710 44.446 45.100 0.093 0.000 0.733 270 G HN 0.181 nan 8.290 nan 0.000 0.482 271 R N -0.510 120.020 120.500 0.050 0.000 2.670 271 R HA 0.621 4.981 4.340 0.033 0.000 0.289 271 R C 1.584 177.898 176.300 0.023 0.000 0.965 271 R CA -0.993 55.127 56.100 0.033 0.000 0.899 271 R CB 1.367 31.695 30.300 0.047 0.000 1.173 271 R HN 0.095 nan 8.270 nan 0.000 0.456 272 L N 1.474 122.707 121.223 0.016 0.000 2.042 272 L HA -0.252 4.108 4.340 0.033 0.000 0.210 272 L C 1.868 178.755 176.870 0.027 0.000 1.076 272 L CA 1.520 56.375 54.840 0.024 0.000 0.749 272 L CB -0.457 41.613 42.059 0.018 0.000 0.893 272 L HN 0.753 nan 8.230 nan 0.000 0.432 273 D N -0.515 119.894 120.400 0.015 0.000 2.117 273 D HA -0.194 4.466 4.640 0.033 0.000 0.198 273 D C 1.933 178.212 176.300 -0.034 0.000 0.982 273 D CA 1.994 55.995 54.000 0.001 0.000 0.828 273 D CB -0.899 39.907 40.800 0.010 0.000 0.967 273 D HN 0.380 nan 8.370 nan 0.000 0.464 274 T N -2.030 112.500 114.554 -0.039 0.000 2.995 274 T HA 0.009 4.379 4.350 0.033 0.000 0.269 274 T C 2.196 176.772 174.700 -0.207 0.000 1.091 274 T CA 0.714 62.728 62.100 -0.145 0.000 1.128 274 T CB -0.416 68.413 68.868 -0.065 0.000 0.891 274 T HN 0.080 nan 8.240 nan 0.000 0.492 275 M N 0.922 120.494 119.600 -0.047 0.000 2.086 275 M HA -0.042 4.458 4.480 0.033 0.000 0.261 275 M C 2.455 178.794 176.300 0.064 0.000 1.067 275 M CA 1.352 56.693 55.300 0.068 0.000 1.116 275 M CB -0.549 32.154 32.600 0.173 0.000 1.348 275 M HN 0.139 nan 8.290 nan 0.000 0.407 276 V N -0.331 119.592 119.914 0.015 0.000 2.358 276 V HA -0.237 3.903 4.120 0.033 0.000 0.246 276 V C 2.304 178.262 176.094 -0.228 0.000 1.047 276 V CA 2.203 64.434 62.300 -0.116 0.000 1.035 276 V CB -1.168 30.621 31.823 -0.057 0.000 0.658 276 V HN 0.496 nan 8.190 nan 0.000 0.452 277 T N 0.600 115.025 114.554 -0.216 0.000 2.684 277 T HA -0.202 4.168 4.350 0.033 0.000 0.267 277 T C 2.066 176.545 174.700 -0.369 0.000 1.036 277 T CA 1.815 63.765 62.100 -0.249 0.000 1.148 277 T CB -0.455 68.281 68.868 -0.221 0.000 0.863 277 T HN 0.581 nan 8.240 nan 0.000 0.436 278 A N 1.072 123.530 122.820 -0.604 0.000 1.933 278 A HA 0.042 4.382 4.320 0.033 0.000 0.218 278 A C 2.297 179.704 177.584 -0.296 0.000 1.175 278 A CA 0.990 52.684 52.037 -0.571 0.000 0.628 278 A CB -0.780 17.867 19.000 -0.589 0.000 0.814 278 A HN 0.473 nan 8.150 nan 0.000 0.444 279 L N -0.239 120.756 121.223 -0.380 0.000 2.017 279 L HA -0.152 4.208 4.340 0.033 0.000 0.208 279 L C 2.542 179.175 176.870 -0.395 0.000 1.073 279 L CA 2.117 56.629 54.840 -0.547 0.000 0.745 279 L CB -0.443 40.988 42.059 -1.048 0.000 0.894 279 L HN 0.391 nan 8.230 nan 0.000 0.432 280 S N -0.507 114.998 115.700 -0.325 0.000 2.399 280 S HA -0.203 4.287 4.470 0.033 0.000 0.231 280 S C 1.944 176.443 174.600 -0.170 0.000 1.022 280 S CA 1.290 59.349 58.200 -0.235 0.000 0.983 280 S CB -0.657 62.434 63.200 -0.183 0.000 0.803 280 S HN 0.800 nan 8.310 nan 0.000 0.480 281 C N 1.650 120.877 119.300 -0.123 0.000 2.539 281 C HA 0.315 4.795 4.460 0.033 0.000 0.268 281 C C 1.578 176.518 174.990 -0.083 0.000 1.395 281 C CA -1.296 57.690 59.018 -0.053 0.000 1.757 281 C CB -2.353 25.434 27.740 0.080 0.000 1.851 281 C HN 0.675 nan 8.230 nan 0.000 0.545 282 C N 1.268 120.485 119.300 -0.138 0.000 2.539 282 C HA 0.407 4.887 4.460 0.033 0.000 0.392 282 C C 0.611 175.453 174.990 -0.247 0.000 1.269 282 C CA -0.568 58.341 59.018 -0.181 0.000 2.250 282 C CB 0.034 27.654 27.740 -0.200 0.000 2.584 282 C HN 0.680 nan 8.230 nan 0.000 0.589 283 Q N 2.128 121.734 119.800 -0.323 0.000 2.286 283 Q HA -0.015 4.345 4.340 0.033 0.000 0.290 283 Q C 1.457 177.186 176.000 -0.453 0.000 1.049 283 Q CA 1.022 56.556 55.803 -0.448 0.000 0.923 283 Q CB 0.696 28.977 28.738 -0.762 0.000 1.183 283 Q HN 1.027 nan 8.270 nan 0.000 0.383 284 E N 3.142 123.137 120.200 -0.341 0.000 2.204 284 E HA -0.182 4.188 4.350 0.033 0.000 0.195 284 E C 0.956 177.409 176.600 -0.245 0.000 0.990 284 E CA 1.279 57.526 56.400 -0.255 0.000 0.821 284 E CB 0.005 29.595 29.700 -0.184 0.000 0.750 284 E HN 0.579 nan 8.360 nan 0.000 0.477 285 A N 0.544 123.171 122.820 -0.321 0.000 2.014 285 A HA 0.053 4.393 4.320 0.033 0.000 0.210 285 A C 1.259 178.781 177.584 -0.104 0.000 1.188 285 A CA 0.689 52.618 52.037 -0.180 0.000 0.731 285 A CB -0.194 18.756 19.000 -0.085 0.000 0.858 285 A HN 0.536 nan 8.150 nan 0.000 0.464 286 Y N -2.917 117.320 120.300 -0.105 0.000 2.666 286 Y HA 0.525 5.095 4.550 0.033 0.000 0.260 286 Y C 0.753 176.543 175.900 -0.184 0.000 1.089 286 Y CA -1.153 56.875 58.100 -0.120 0.000 1.246 286 Y CB -0.844 37.551 38.460 -0.109 0.000 1.353 286 Y HN 0.098 nan 8.280 nan 0.000 0.558 287 G N 1.482 110.095 108.800 -0.313 0.000 2.554 287 G HA2 0.425 4.405 3.960 0.033 0.000 0.238 287 G HA3 0.425 4.405 3.960 0.033 0.000 0.238 287 G C -0.905 173.873 174.900 -0.204 0.000 1.259 287 G CA -0.005 44.921 45.100 -0.291 0.000 0.843 287 G HN 0.127 nan 8.290 nan 0.000 0.582 288 V N 0.509 120.284 119.914 -0.231 0.000 2.656 288 V HA 0.635 4.775 4.120 0.033 0.000 0.307 288 V C 0.011 176.042 176.094 -0.105 0.000 1.051 288 V CA -0.739 61.507 62.300 -0.090 0.000 0.893 288 V CB 1.914 33.776 31.823 0.065 0.000 0.999 288 V HN 0.816 nan 8.190 nan 0.000 0.426 289 S N 3.173 118.839 115.700 -0.058 0.000 2.532 289 S HA 0.770 5.260 4.470 0.033 0.000 0.299 289 S C -1.053 173.584 174.600 0.063 0.000 1.105 289 S CA -0.437 57.724 58.200 -0.065 0.000 1.018 289 S CB 1.584 64.728 63.200 -0.094 0.000 1.021 289 S HN 0.489 nan 8.310 nan 0.000 0.483 290 V N 6.375 126.234 119.914 -0.092 0.000 2.384 290 V HA 0.491 4.630 4.120 0.033 0.000 0.287 290 V C -0.174 175.973 176.094 0.089 0.000 1.020 290 V CA -0.673 61.625 62.300 -0.003 0.000 0.850 290 V CB 1.349 33.151 31.823 -0.037 0.000 0.987 290 V HN 0.824 nan 8.190 nan 0.000 0.436 291 I N 4.795 125.400 120.570 0.059 0.000 2.352 291 I HA 0.233 4.423 4.170 0.033 0.000 0.290 291 I C 0.720 176.866 176.117 0.050 0.000 1.036 291 I CA 0.085 61.413 61.300 0.046 0.000 1.336 291 I CB 1.497 39.453 38.000 -0.074 0.000 1.407 291 I HN 0.417 nan 8.210 nan 0.000 0.497 292 V N 4.970 124.944 119.914 0.100 0.000 3.219 292 V HA 0.169 4.309 4.120 0.033 0.000 0.240 292 V C 1.277 177.428 176.094 0.096 0.000 1.222 292 V CA 0.199 62.560 62.300 0.102 0.000 1.181 292 V CB 0.184 32.091 31.823 0.140 0.000 0.941 292 V HN 0.856 nan 8.190 nan 0.000 0.471 293 G N 0.796 109.660 108.800 0.106 0.000 2.491 293 G HA2 0.344 4.324 3.960 0.033 0.000 0.238 293 G HA3 0.344 4.324 3.960 0.033 0.000 0.238 293 G C -0.487 174.463 174.900 0.084 0.000 1.277 293 G CA 0.091 45.261 45.100 0.117 0.000 0.851 293 G HN 0.112 nan 8.290 nan 0.000 0.573 294 V N 5.545 125.532 119.914 0.122 0.000 2.364 294 V HA 0.279 4.419 4.120 0.033 0.000 0.272 294 V C -1.412 174.646 176.094 -0.060 0.000 1.036 294 V CA -1.167 61.162 62.300 0.049 0.000 0.880 294 V CB 1.352 33.248 31.823 0.120 0.000 0.991 294 V HN 0.701 nan 8.190 nan 0.000 0.460 295 P HA 0.397 nan 4.420 nan 0.000 0.276 295 P C -2.858 174.363 177.300 -0.132 0.000 1.261 295 P CA -2.132 60.915 63.100 -0.087 0.000 0.800 295 P CB 0.238 31.904 31.700 -0.058 0.000 1.066 296 P HA 0.133 nan 4.420 nan 0.000 0.271 296 P C -0.384 176.874 177.300 -0.070 0.000 1.216 296 P CA 0.123 63.159 63.100 -0.107 0.000 0.776 296 P CB -0.081 31.577 31.700 -0.069 0.000 0.881 297 D N 1.845 122.209 120.400 -0.060 0.000 2.571 297 D HA -0.024 4.636 4.640 0.033 0.000 0.231 297 D C 0.076 176.359 176.300 -0.028 0.000 1.133 297 D CA 1.074 55.052 54.000 -0.037 0.000 0.862 297 D CB -0.045 40.741 40.800 -0.023 0.000 1.179 297 D HN 0.330 nan 8.370 nan 0.000 0.474 298 S N 0.494 116.179 115.700 -0.024 0.000 3.358 298 S HA -0.268 4.222 4.470 0.033 0.000 0.309 298 S C -0.111 174.477 174.600 -0.020 0.000 1.247 298 S CA 0.641 58.829 58.200 -0.019 0.000 0.961 298 S CB -1.468 61.725 63.200 -0.013 0.000 1.074 298 S HN 0.727 nan 8.310 nan 0.000 0.625 299 Q N 0.907 120.692 119.800 -0.025 0.000 2.257 299 Q HA 0.386 4.746 4.340 0.033 0.000 0.255 299 Q C 0.064 176.051 176.000 -0.022 0.000 0.920 299 Q CA -0.248 55.543 55.803 -0.020 0.000 0.927 299 Q CB 0.804 29.530 28.738 -0.021 0.000 1.229 299 Q HN 0.426 nan 8.270 nan 0.000 0.433 300 N N 1.887 120.579 118.700 -0.014 0.000 2.487 300 N HA 0.319 5.078 4.740 0.033 0.000 0.292 300 N C -0.753 174.756 175.510 -0.000 0.000 1.108 300 N CA -0.496 52.546 53.050 -0.012 0.000 0.956 300 N CB 0.951 39.434 38.487 -0.007 0.000 1.176 300 N HN 0.299 nan 8.380 nan 0.000 0.484 301 L N -0.408 120.821 121.223 0.009 0.000 2.416 301 L HA 0.642 5.001 4.340 0.033 0.000 0.262 301 L C 0.259 177.157 176.870 0.046 0.000 1.093 301 L CA -0.459 54.402 54.840 0.036 0.000 0.801 301 L CB 1.152 43.253 42.059 0.071 0.000 1.191 301 L HN 0.286 nan 8.230 nan 0.000 0.459 302 S N 1.619 117.348 115.700 0.048 0.000 2.478 302 S HA 0.890 5.380 4.470 0.033 0.000 0.312 302 S C -0.593 174.036 174.600 0.047 0.000 1.094 302 S CA -0.659 57.565 58.200 0.041 0.000 1.081 302 S CB 0.684 63.897 63.200 0.021 0.000 1.007 302 S HN 0.861 nan 8.310 nan 0.000 0.475 303 M N 3.044 122.675 119.600 0.052 0.000 2.569 303 M HA 0.601 5.101 4.480 0.033 0.000 0.279 303 M C -1.113 175.188 176.300 0.002 0.000 1.253 303 M CA -0.792 54.521 55.300 0.022 0.000 0.867 303 M CB 1.072 33.698 32.600 0.044 0.000 1.727 303 M HN 0.394 nan 8.290 nan 0.000 0.467 304 N N 2.247 120.925 118.700 -0.037 0.000 2.414 304 N HA 0.415 5.175 4.740 0.033 0.000 0.256 304 N C -2.023 173.460 175.510 -0.045 0.000 1.029 304 N CA -1.840 51.187 53.050 -0.037 0.000 0.948 304 N CB 1.223 39.679 38.487 -0.051 0.000 1.102 304 N HN 0.573 nan 8.380 nan 0.000 0.496 305 P HA -0.090 nan 4.420 nan 0.000 0.231 305 P C 1.374 178.654 177.300 -0.034 0.000 1.158 305 P CA 0.561 63.654 63.100 -0.012 0.000 0.763 305 P CB 0.294 31.999 31.700 0.009 0.000 0.805 306 M N -0.708 118.865 119.600 -0.045 0.000 2.279 306 M HA -0.064 4.436 4.480 0.033 0.000 0.264 306 M C 2.095 178.347 176.300 -0.081 0.000 1.062 306 M CA 1.062 56.329 55.300 -0.054 0.000 1.099 306 M CB -1.431 31.138 32.600 -0.052 0.000 1.394 306 M HN 0.031 nan 8.290 nan 0.000 0.426 307 L N -0.773 120.383 121.223 -0.111 0.000 2.131 307 L HA -0.216 4.144 4.340 0.033 0.000 0.210 307 L C 2.187 178.963 176.870 -0.156 0.000 1.092 307 L CA 0.930 55.673 54.840 -0.163 0.000 0.759 307 L CB -0.507 41.407 42.059 -0.241 0.000 0.903 307 L HN 0.283 nan 8.230 nan 0.000 0.435 308 L N -1.610 119.548 121.223 -0.108 0.000 2.168 308 L HA -0.112 4.248 4.340 0.033 0.000 0.203 308 L C 2.360 179.202 176.870 -0.047 0.000 1.078 308 L CA 0.166 54.966 54.840 -0.067 0.000 0.780 308 L CB -0.346 41.710 42.059 -0.005 0.000 0.939 308 L HN 0.134 nan 8.230 nan 0.000 0.451 309 L N 0.405 121.604 121.223 -0.040 0.000 2.127 309 L HA -0.218 4.142 4.340 0.033 0.000 0.211 309 L C 2.751 179.598 176.870 -0.038 0.000 1.089 309 L CA 1.987 56.809 54.840 -0.030 0.000 0.757 309 L CB -0.457 41.587 42.059 -0.026 0.000 0.899 309 L HN 0.364 nan 8.230 nan 0.000 0.434 310 S N -1.576 114.090 115.700 -0.057 0.000 2.442 310 S HA 0.108 4.598 4.470 0.033 0.000 0.236 310 S C 1.578 176.142 174.600 -0.061 0.000 1.007 310 S CA 0.727 58.889 58.200 -0.063 0.000 0.965 310 S CB -0.195 62.953 63.200 -0.086 0.000 0.773 310 S HN 0.651 nan 8.310 nan 0.000 0.504 311 G N 0.419 109.183 108.800 -0.061 0.000 2.370 311 G HA2 -0.100 3.880 3.960 0.033 0.000 0.174 311 G HA3 -0.100 3.880 3.960 0.033 0.000 0.174 311 G C 0.065 174.930 174.900 -0.058 0.000 1.002 311 G CA -0.650 44.423 45.100 -0.045 0.000 0.730 311 G HN 0.435 nan 8.290 nan 0.000 0.497 312 R N 0.691 121.133 120.500 -0.097 0.000 2.734 312 R HA 0.463 4.823 4.340 0.033 0.000 0.266 312 R C -0.302 175.968 176.300 -0.049 0.000 1.044 312 R CA 0.831 56.862 56.100 -0.115 0.000 1.128 312 R CB 0.317 30.507 30.300 -0.184 0.000 1.010 312 R HN 0.131 nan 8.270 nan 0.000 0.461 313 T N 1.637 116.174 114.554 -0.029 0.000 2.807 313 T HA 0.257 4.627 4.350 0.033 0.000 0.279 313 T C -1.331 173.439 174.700 0.118 0.000 0.993 313 T CA -0.469 61.658 62.100 0.045 0.000 0.970 313 T CB 0.875 69.769 68.868 0.044 0.000 0.950 313 T HN 0.389 nan 8.240 nan 0.000 0.441 314 W N 5.559 126.825 121.300 -0.056 0.000 2.683 314 W HA 0.595 5.275 4.660 0.033 0.000 0.329 314 W C -0.643 175.843 176.519 -0.054 0.000 1.037 314 W CA -1.561 55.745 57.345 -0.066 0.000 1.232 314 W CB 1.027 30.448 29.460 -0.065 0.000 1.390 314 W HN 0.695 nan 8.180 nan 0.000 0.465 315 K N 3.613 124.079 120.400 0.110 0.000 2.499 315 K HA 0.943 5.283 4.320 0.033 0.000 0.277 315 K C -0.655 175.877 176.600 -0.113 0.000 1.025 315 K CA -1.004 55.251 56.287 -0.053 0.000 0.900 315 K CB 1.844 34.339 32.500 -0.008 0.000 1.494 315 K HN 0.524 nan 8.250 nan 0.000 0.442 316 G N -0.731 107.991 108.800 -0.131 0.000 2.766 316 G HA2 0.793 4.773 3.960 0.033 0.000 0.288 316 G HA3 0.793 4.773 3.960 0.033 0.000 0.288 316 G C -1.775 173.069 174.900 -0.094 0.000 1.408 316 G CA -0.583 44.450 45.100 -0.112 0.000 0.852 316 G HN 0.810 nan 8.290 nan 0.000 0.487 317 A N -0.652 122.123 122.820 -0.075 0.000 2.608 317 A HA 0.661 5.001 4.320 0.033 0.000 0.292 317 A C -1.570 175.988 177.584 -0.043 0.000 1.066 317 A CA -0.534 51.458 52.037 -0.074 0.000 0.676 317 A CB 1.286 20.255 19.000 -0.051 0.000 1.277 317 A HN 0.661 nan 8.150 nan 0.000 0.413 318 I N 1.332 121.878 120.570 -0.040 0.000 2.359 318 I HA 0.416 4.606 4.170 0.033 0.000 0.294 318 I C 0.491 176.763 176.117 0.259 0.000 0.987 318 I CA -0.069 61.289 61.300 0.096 0.000 1.225 318 I CB 0.670 38.672 38.000 0.003 0.000 1.366 318 I HN 0.942 nan 8.210 nan 0.000 0.466 319 F N 5.864 125.922 119.950 0.179 0.000 3.091 319 F HA -0.246 4.292 4.527 0.018 0.000 0.288 319 F C 1.243 177.124 175.800 0.134 0.000 0.907 319 F CA 0.932 59.041 58.000 0.181 0.000 1.028 319 F CB -1.224 37.758 39.000 -0.031 0.000 1.022 319 F HN 0.892 nan 8.300 nan 0.000 0.665 320 G N -0.007 108.771 108.800 -0.037 0.000 2.187 320 G HA2 0.088 4.068 3.960 0.033 0.000 0.261 320 G HA3 0.088 4.068 3.960 0.033 0.000 0.261 320 G C 2.260 176.902 174.900 -0.430 0.000 1.000 320 G CA 1.190 46.137 45.100 -0.255 0.000 0.718 320 G HN 2.361 nan 8.290 nan 0.000 0.519 321 G N -2.134 106.547 108.800 -0.199 0.000 2.179 321 G HA2 -0.211 3.768 3.960 0.033 0.000 0.260 321 G HA3 -0.211 3.768 3.960 0.033 0.000 0.260 321 G C 0.338 175.157 174.900 -0.136 0.000 0.977 321 G CA 0.456 45.449 45.100 -0.178 0.000 0.641 321 G HN 1.166 nan 8.290 nan 0.000 0.533 322 F N 1.908 121.857 119.950 -0.003 0.000 2.467 322 F HA 0.401 4.953 4.527 0.041 0.000 0.362 322 F C 1.325 177.229 175.800 0.174 0.000 1.090 322 F CA -0.329 57.691 58.000 0.034 0.000 1.202 322 F CB 0.791 39.714 39.000 -0.129 0.000 1.113 322 F HN -0.073 nan 8.300 nan 0.000 0.541 323 K N 2.549 123.148 120.400 0.331 0.000 2.402 323 K HA 0.002 4.341 4.320 0.033 0.000 0.279 323 K C 1.219 177.973 176.600 0.257 0.000 1.082 323 K CA 0.226 56.654 56.287 0.236 0.000 1.080 323 K CB 0.444 33.041 32.500 0.162 0.000 0.899 323 K HN 0.802 nan 8.250 nan 0.000 0.469 324 S N 3.443 119.267 115.700 0.208 0.000 2.345 324 S HA -0.207 4.283 4.470 0.033 0.000 0.220 324 S C 1.889 176.553 174.600 0.107 0.000 1.031 324 S CA 0.866 59.183 58.200 0.196 0.000 0.996 324 S CB -0.068 63.046 63.200 -0.144 0.000 0.882 324 S HN 0.629 nan 8.310 nan 0.000 0.445 325 K N 1.058 121.484 120.400 0.043 0.000 2.155 325 K HA -0.085 4.255 4.320 0.033 0.000 0.203 325 K C 1.449 178.076 176.600 0.044 0.000 1.052 325 K CA 1.454 57.757 56.287 0.027 0.000 0.948 325 K CB -0.189 32.315 32.500 0.006 0.000 0.728 325 K HN 0.290 nan 8.250 nan 0.000 0.448 326 D N -0.229 120.208 120.400 0.062 0.000 2.117 326 D HA -0.094 4.566 4.640 0.033 0.000 0.198 326 D C 1.797 178.132 176.300 0.058 0.000 0.982 326 D CA 1.212 55.250 54.000 0.063 0.000 0.828 326 D CB -0.021 40.827 40.800 0.080 0.000 0.967 326 D HN 0.101 nan 8.370 nan 0.000 0.464 327 S N -0.291 115.449 115.700 0.066 0.000 2.404 327 S HA -0.010 4.480 4.470 0.033 0.000 0.223 327 S C 2.316 176.868 174.600 -0.079 0.000 1.040 327 S CA 0.011 58.195 58.200 -0.027 0.000 0.957 327 S CB 0.061 63.198 63.200 -0.106 0.000 0.826 327 S HN 0.031 nan 8.310 nan 0.000 0.491 328 V N 3.223 123.143 119.914 0.010 0.000 2.282 328 V HA -0.130 4.010 4.120 0.033 0.000 0.249 328 V C -0.849 175.261 176.094 0.026 0.000 1.057 328 V CA 1.928 64.250 62.300 0.036 0.000 1.032 328 V CB -1.578 30.308 31.823 0.104 0.000 0.645 328 V HN 0.342 nan 8.190 nan 0.000 0.447 329 P HA -0.109 nan 4.420 nan 0.000 0.217 329 P C 1.556 178.874 177.300 0.031 0.000 1.151 329 P CA 1.294 64.411 63.100 0.029 0.000 0.828 329 P CB -0.030 31.685 31.700 0.025 0.000 0.788 330 K N -0.526 119.888 120.400 0.024 0.000 2.057 330 K HA -0.080 4.259 4.320 0.033 0.000 0.207 330 K C 2.038 178.673 176.600 0.058 0.000 1.049 330 K CA 1.137 57.444 56.287 0.034 0.000 0.931 330 K CB -0.762 31.758 32.500 0.033 0.000 0.714 330 K HN 0.115 nan 8.250 nan 0.000 0.440 331 L N 0.403 121.649 121.223 0.038 0.000 2.046 331 L HA -0.194 4.166 4.340 0.033 0.000 0.208 331 L C 2.278 179.288 176.870 0.233 0.000 1.077 331 L CA 0.866 55.793 54.840 0.145 0.000 0.747 331 L CB -0.447 41.615 42.059 0.005 0.000 0.896 331 L HN -0.006 nan 8.230 nan 0.000 0.432 332 V N 0.035 120.025 119.914 0.128 0.000 2.295 332 V HA -0.323 3.817 4.120 0.033 0.000 0.246 332 V C 2.780 178.923 176.094 0.081 0.000 1.049 332 V CA 1.852 64.220 62.300 0.113 0.000 1.024 332 V CB -1.006 30.858 31.823 0.069 0.000 0.648 332 V HN 0.495 nan 8.190 nan 0.000 0.447 333 A N 0.060 122.907 122.820 0.046 0.000 1.892 333 A HA -0.300 4.040 4.320 0.033 0.000 0.218 333 A C 1.999 179.561 177.584 -0.037 0.000 1.188 333 A CA 2.256 54.297 52.037 0.006 0.000 0.631 333 A CB -0.745 18.262 19.000 0.012 0.000 0.822 333 A HN 0.559 nan 8.150 nan 0.000 0.447 334 D N -1.205 119.190 120.400 -0.007 0.000 2.117 334 D HA -0.141 4.519 4.640 0.033 0.000 0.197 334 D C 1.608 177.692 176.300 -0.359 0.000 0.987 334 D CA 1.338 55.296 54.000 -0.070 0.000 0.829 334 D CB -0.489 40.388 40.800 0.129 0.000 0.961 334 D HN 0.486 nan 8.370 nan 0.000 0.460 335 F N 0.985 120.537 119.950 -0.664 0.000 2.134 335 F HA -0.110 4.432 4.527 0.025 0.000 0.299 335 F C 2.254 177.764 175.800 -0.482 0.000 1.097 335 F CA 1.225 58.657 58.000 -0.947 0.000 1.264 335 F CB -0.270 38.290 39.000 -0.734 0.000 1.001 335 F HN -0.157 nan 8.300 nan 0.000 0.479 336 M N -0.374 118.991 119.600 -0.392 0.000 2.476 336 M HA -0.004 4.496 4.480 0.033 0.000 0.262 336 M C 1.766 177.858 176.300 -0.347 0.000 1.079 336 M CA 1.048 56.113 55.300 -0.392 0.000 1.104 336 M CB -0.260 32.249 32.600 -0.152 0.000 1.409 336 M HN 0.273 nan 8.290 nan 0.000 0.467 337 A N -0.350 122.287 122.820 -0.306 0.000 2.307 337 A HA 0.101 4.441 4.320 0.033 0.000 0.218 337 A C 0.676 178.098 177.584 -0.271 0.000 1.228 337 A CA -0.034 51.865 52.037 -0.230 0.000 0.857 337 A CB -0.163 18.752 19.000 -0.142 0.000 0.897 337 A HN 0.438 nan 8.150 nan 0.000 0.495 338 K N -0.828 119.312 120.400 -0.432 0.000 3.071 338 K HA -0.179 4.161 4.320 0.033 0.000 0.265 338 K C 0.244 176.677 176.600 -0.279 0.000 1.060 338 K CA 0.825 56.858 56.287 -0.423 0.000 0.767 338 K CB -0.977 31.340 32.500 -0.305 0.000 1.241 338 K HN 0.308 nan 8.250 nan 0.000 0.486 339 K N -0.014 120.211 120.400 -0.291 0.000 2.288 339 K HA 0.024 4.364 4.320 0.033 0.000 0.201 339 K C 0.949 177.592 176.600 0.071 0.000 1.048 339 K CA 1.168 57.410 56.287 -0.075 0.000 0.956 339 K CB -0.136 32.378 32.500 0.022 0.000 0.746 339 K HN 0.458 nan 8.250 nan 0.000 0.461 340 F N -2.674 117.252 119.950 -0.041 0.000 2.685 340 F HA 0.734 5.274 4.527 0.021 0.000 0.315 340 F C -1.035 174.753 175.800 -0.019 0.000 1.126 340 F CA -2.107 55.874 58.000 -0.031 0.000 0.950 340 F CB 0.859 39.776 39.000 -0.138 0.000 1.360 340 F HN -0.241 nan 8.300 nan 0.000 0.469 341 A N 1.193 124.168 122.820 0.258 0.000 2.337 341 A HA 0.784 5.124 4.320 0.033 0.000 0.329 341 A C -0.459 177.243 177.584 0.196 0.000 1.146 341 A CA -0.716 51.440 52.037 0.199 0.000 0.800 341 A CB 1.202 20.282 19.000 0.132 0.000 1.220 341 A HN 0.976 nan 8.150 nan 0.000 0.472 342 L N 0.268 121.593 121.223 0.171 0.000 2.609 342 L HA 0.106 4.466 4.340 0.033 0.000 0.230 342 L C 1.145 178.039 176.870 0.040 0.000 1.064 342 L CA 0.101 54.939 54.840 -0.003 0.000 0.873 342 L CB -0.091 41.797 42.059 -0.286 0.000 1.139 342 L HN 0.658 nan 8.230 nan 0.000 0.490 343 D N 1.179 121.629 120.400 0.083 0.000 2.133 343 D HA -0.162 4.498 4.640 0.033 0.000 0.195 343 D C -0.603 175.726 176.300 0.049 0.000 0.997 343 D CA 1.554 55.589 54.000 0.059 0.000 0.840 343 D CB -1.265 39.572 40.800 0.061 0.000 0.947 343 D HN 0.221 nan 8.370 nan 0.000 0.452 344 P HA -0.081 nan 4.420 nan 0.000 0.219 344 P C 1.501 178.840 177.300 0.064 0.000 1.146 344 P CA 0.781 63.919 63.100 0.063 0.000 0.808 344 P CB -0.053 31.697 31.700 0.083 0.000 0.779 345 L N -1.854 119.412 121.223 0.071 0.000 2.313 345 L HA 0.039 4.399 4.340 0.033 0.000 0.214 345 L C 1.113 178.014 176.870 0.053 0.000 1.119 345 L CA 0.315 55.198 54.840 0.072 0.000 0.809 345 L CB -0.412 41.701 42.059 0.089 0.000 0.933 345 L HN -0.080 nan 8.230 nan 0.000 0.449 346 I N 0.556 121.148 120.570 0.037 0.000 2.291 346 I HA 0.031 4.221 4.170 0.033 0.000 0.290 346 I C 1.235 177.356 176.117 0.008 0.000 1.050 346 I CA -0.059 61.257 61.300 0.026 0.000 1.245 346 I CB 1.343 39.351 38.000 0.013 0.000 1.405 346 I HN 0.087 nan 8.210 nan 0.000 0.478 347 T N 0.579 115.149 114.554 0.027 0.000 2.990 347 T HA 0.202 4.572 4.350 0.033 0.000 0.249 347 T C 0.375 174.873 174.700 -0.338 0.000 1.039 347 T CA 0.272 62.319 62.100 -0.088 0.000 1.036 347 T CB 0.045 68.935 68.868 0.037 0.000 0.994 347 T HN 0.508 nan 8.240 nan 0.000 0.489 348 H N -0.451 118.607 119.070 -0.020 0.000 2.894 348 H HA 0.729 5.305 4.556 0.033 0.000 0.367 348 H C -1.509 173.800 175.328 -0.032 0.000 1.144 348 H CA -0.773 55.259 56.048 -0.027 0.000 1.180 348 H CB 2.263 32.003 29.762 -0.037 0.000 1.758 348 H HN 0.041 nan 8.280 nan 0.000 0.541 349 V N 3.813 123.773 119.914 0.076 0.000 2.588 349 V HA 0.481 4.621 4.120 0.033 0.000 0.304 349 V C -0.635 175.470 176.094 0.017 0.000 1.042 349 V CA -0.600 61.718 62.300 0.029 0.000 0.877 349 V CB 1.743 33.572 31.823 0.009 0.000 0.996 349 V HN 0.509 nan 8.190 nan 0.000 0.425 350 L N 5.584 126.799 121.223 -0.013 0.000 2.393 350 L HA 0.618 4.978 4.340 0.033 0.000 0.260 350 L C -2.556 174.277 176.870 -0.062 0.000 1.002 350 L CA -1.950 52.868 54.840 -0.036 0.000 0.818 350 L CB 3.537 45.562 42.059 -0.056 0.000 1.369 350 L HN 0.404 nan 8.230 nan 0.000 0.412 351 P HA -0.016 nan 4.420 nan 0.000 0.272 351 P C 0.600 177.827 177.300 -0.123 0.000 1.223 351 P CA -0.203 62.852 63.100 -0.074 0.000 0.784 351 P CB 0.681 32.353 31.700 -0.046 0.000 0.923 352 F N 2.967 122.687 119.950 -0.383 0.000 2.115 352 F HA -0.255 4.293 4.527 0.035 0.000 0.300 352 F C 1.706 177.320 175.800 -0.310 0.000 1.092 352 F CA 2.014 59.706 58.000 -0.514 0.000 1.245 352 F CB -0.800 37.674 39.000 -0.877 0.000 0.995 352 F HN 0.294 nan 8.300 nan 0.000 0.481 353 E N 0.139 120.117 120.200 -0.371 0.000 2.267 353 E HA -0.169 4.200 4.350 0.033 0.000 0.197 353 E C 1.354 177.759 176.600 -0.325 0.000 0.998 353 E CA 1.204 57.370 56.400 -0.390 0.000 0.830 353 E CB -0.270 29.334 29.700 -0.160 0.000 0.751 353 E HN 0.415 nan 8.360 nan 0.000 0.491 354 K N 0.255 120.499 120.400 -0.259 0.000 2.577 354 K HA 0.195 4.535 4.320 0.033 0.000 0.210 354 K C 1.311 177.792 176.600 -0.199 0.000 1.048 354 K CA -0.177 55.999 56.287 -0.184 0.000 1.188 354 K CB 0.127 32.558 32.500 -0.116 0.000 0.910 354 K HN 0.147 nan 8.250 nan 0.000 0.483 355 I N 1.228 121.606 120.570 -0.321 0.000 2.145 355 I HA -0.421 3.769 4.170 0.033 0.000 0.244 355 I C 1.530 177.618 176.117 -0.047 0.000 1.075 355 I CA 1.601 62.720 61.300 -0.301 0.000 1.332 355 I CB 0.100 37.737 38.000 -0.605 0.000 1.033 355 I HN 0.358 nan 8.210 nan 0.000 0.410 356 N N 0.720 119.399 118.700 -0.036 0.000 2.120 356 N HA -0.227 4.533 4.740 0.033 0.000 0.188 356 N C 1.708 177.264 175.510 0.077 0.000 1.024 356 N CA 1.570 54.669 53.050 0.082 0.000 0.852 356 N CB -0.352 38.152 38.487 0.029 0.000 1.003 356 N HN 0.538 nan 8.380 nan 0.000 0.424 357 E N 0.203 120.401 120.200 -0.003 0.000 2.085 357 E HA -0.136 4.234 4.350 0.033 0.000 0.194 357 E C 2.012 178.587 176.600 -0.043 0.000 0.994 357 E CA 1.090 57.475 56.400 -0.024 0.000 0.801 357 E CB -0.262 29.407 29.700 -0.051 0.000 0.743 357 E HN 0.407 nan 8.360 nan 0.000 0.453 358 G N 0.303 109.067 108.800 -0.059 0.000 2.440 358 G HA2 -0.252 3.728 3.960 0.033 0.000 0.218 358 G HA3 -0.252 3.728 3.960 0.033 0.000 0.218 358 G C 1.245 176.047 174.900 -0.163 0.000 1.154 358 G CA 0.534 45.550 45.100 -0.140 0.000 0.767 358 G HN 0.148 nan 8.290 nan 0.000 0.552 359 F N 1.409 121.309 119.950 -0.084 0.000 2.186 359 F HA 0.034 4.581 4.527 0.033 0.000 0.299 359 F C 2.471 178.256 175.800 -0.024 0.000 1.090 359 F CA 1.252 59.242 58.000 -0.017 0.000 1.307 359 F CB -0.036 39.011 39.000 0.078 0.000 1.019 359 F HN 0.057 nan 8.300 nan 0.000 0.489 360 D N 0.353 120.825 120.400 0.121 0.000 2.123 360 D HA -0.178 4.482 4.640 0.033 0.000 0.196 360 D C 2.482 178.767 176.300 -0.026 0.000 0.992 360 D CA 1.217 55.242 54.000 0.042 0.000 0.833 360 D CB -0.615 40.194 40.800 0.015 0.000 0.954 360 D HN 0.242 nan 8.370 nan 0.000 0.455 361 L N 0.140 121.305 121.223 -0.098 0.000 2.042 361 L HA -0.189 4.171 4.340 0.033 0.000 0.210 361 L C 2.469 179.252 176.870 -0.144 0.000 1.076 361 L CA 0.528 55.257 54.840 -0.184 0.000 0.749 361 L CB -0.308 41.525 42.059 -0.376 0.000 0.893 361 L HN 0.076 nan 8.230 nan 0.000 0.432 362 L N -0.082 121.060 121.223 -0.135 0.000 2.005 362 L HA -0.179 4.181 4.340 0.033 0.000 0.207 362 L C 2.712 179.563 176.870 -0.032 0.000 1.072 362 L CA 1.697 56.476 54.840 -0.102 0.000 0.744 362 L CB -0.409 41.552 42.059 -0.163 0.000 0.895 362 L HN 0.062 nan 8.230 nan 0.000 0.433 363 R N -0.588 119.917 120.500 0.008 0.000 2.120 363 R HA -0.105 4.254 4.340 0.033 0.000 0.234 363 R C 2.289 178.601 176.300 0.020 0.000 1.123 363 R CA 1.379 57.501 56.100 0.038 0.000 0.975 363 R CB -0.614 29.727 30.300 0.069 0.000 0.866 363 R HN 0.640 nan 8.270 nan 0.000 0.446 364 S N -0.775 114.926 115.700 0.001 0.000 2.522 364 S HA 0.055 4.545 4.470 0.033 0.000 0.227 364 S C 1.535 176.132 174.600 -0.004 0.000 0.986 364 S CA 0.595 58.794 58.200 -0.003 0.000 0.929 364 S CB 0.381 63.573 63.200 -0.013 0.000 0.769 364 S HN 0.530 nan 8.310 nan 0.000 0.529 365 G N 1.015 109.811 108.800 -0.006 0.000 2.176 365 G HA2 -0.325 3.655 3.960 0.033 0.000 0.253 365 G HA3 -0.325 3.655 3.960 0.033 0.000 0.253 365 G C 0.561 175.461 174.900 0.000 0.000 0.979 365 G CA 0.497 45.596 45.100 -0.001 0.000 0.641 365 G HN 0.574 nan 8.290 nan 0.000 0.530 366 E N 0.601 120.794 120.200 -0.011 0.000 2.107 366 E HA 0.104 4.473 4.350 0.033 0.000 0.191 366 E C 1.663 178.303 176.600 0.066 0.000 0.982 366 E CA 1.131 57.540 56.400 0.015 0.000 0.809 366 E CB -0.007 29.687 29.700 -0.010 0.000 0.756 366 E HN 0.737 nan 8.360 nan 0.000 0.459 367 S N -0.685 115.010 115.700 -0.007 0.000 2.690 367 S HA 0.312 4.802 4.470 0.033 0.000 0.291 367 S C 0.861 175.494 174.600 0.054 0.000 1.138 367 S CA -1.057 57.175 58.200 0.054 0.000 1.013 367 S CB 1.484 64.596 63.200 -0.148 0.000 1.053 367 S HN 0.057 nan 8.310 nan 0.000 0.539 368 I N 0.127 120.752 120.570 0.091 0.000 4.169 368 I HA 0.320 4.509 4.170 0.033 0.000 0.230 368 I C 0.712 176.849 176.117 0.033 0.000 1.009 368 I CA 0.484 61.818 61.300 0.058 0.000 1.554 368 I CB -0.637 37.405 38.000 0.069 0.000 1.437 368 I HN 0.523 nan 8.210 nan 0.000 0.458 369 R N 1.493 122.022 120.500 0.048 0.000 2.295 369 R HA 0.384 4.744 4.340 0.033 0.000 0.324 369 R C -0.893 175.429 176.300 0.037 0.000 0.968 369 R CA -0.320 55.792 56.100 0.020 0.000 0.837 369 R CB 1.025 31.340 30.300 0.025 0.000 1.133 369 R HN 0.217 nan 8.270 nan 0.000 0.450 370 T N 4.474 119.017 114.554 -0.019 0.000 2.780 370 T HA 0.349 4.718 4.350 0.033 0.000 0.294 370 T C 0.675 175.360 174.700 -0.025 0.000 0.949 370 T CA -0.382 61.710 62.100 -0.013 0.000 1.074 370 T CB 0.616 69.423 68.868 -0.101 0.000 0.910 370 T HN 0.188 nan 8.240 nan 0.000 0.501 371 I N 4.521 125.092 120.570 0.000 0.000 2.342 371 I HA 0.272 4.462 4.170 0.033 0.000 0.291 371 I C 0.276 176.380 176.117 -0.022 0.000 1.010 371 I CA -0.678 60.621 61.300 -0.001 0.000 1.308 371 I CB 0.530 38.536 38.000 0.009 0.000 1.400 371 I HN 0.479 nan 8.210 nan 0.000 0.488 372 L N 6.471 127.674 121.223 -0.033 0.000 2.276 372 L HA 0.380 4.740 4.340 0.033 0.000 0.286 372 L C 0.537 177.334 176.870 -0.122 0.000 1.061 372 L CA -0.426 54.354 54.840 -0.100 0.000 0.807 372 L CB 1.190 43.169 42.059 -0.134 0.000 1.177 372 L HN 0.657 nan 8.230 nan 0.000 0.429 373 T N -0.792 113.680 114.554 -0.137 0.000 2.823 373 T HA 0.627 4.997 4.350 0.033 0.000 0.279 373 T C -0.293 174.314 174.700 -0.155 0.000 0.998 373 T CA -0.604 61.454 62.100 -0.069 0.000 0.994 373 T CB 1.310 70.180 68.868 0.003 0.000 0.960 373 T HN 0.096 nan 8.240 nan 0.000 0.448 374 F N 0.000 119.939 119.950 -0.018 0.000 2.286 374 F HA 0.000 4.547 4.527 0.033 0.000 0.279 374 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 374 F CB 0.000 38.894 39.000 -0.177 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574