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 1d2r_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKTIFSGIQP SGVITIGNYI GALRQFVELQ HEYNCYFCIV DQHAITVWQD DATA SEQUENCE PHELRQNIRR LAALYLAVGI DPTQATLFIQ SEVPAHAQAA WMLQCIVYIG DATA SEQUENCE ELERMTQFKE KSAGAAAAAA GLLTYPPLMA ADILLYNTDI VPVGEDQKQH DATA SEQUENCE IELTRDLAER FNKRYGELFT IPEARIPKVG ARIMSLVDPT KKMSKSDPNP DATA SEQUENCE KAYITLLDDA KTIEKKIKSA VTDSEGTIRY DKEAKPGISN LLNIYSTLSG DATA SEQUENCE QSIEELERQY EGKGYGVFKA DLAQVVIETL RPIQERYHHW MESEELDRVL DATA SEQUENCE DEGAEKANRV ASEMVRKMEQ AMGLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.388 176.300 0.146 0.000 1.140 1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 K N 0.659 121.202 120.400 0.238 0.000 2.126 2 K HA 0.627 4.960 4.320 0.022 0.000 0.257 2 K C -0.706 176.021 176.600 0.212 0.000 1.007 2 K CA -0.327 56.097 56.287 0.229 0.000 0.928 2 K CB 1.059 33.719 32.500 0.267 0.000 1.013 2 K HN 0.559 nan 8.250 nan 0.000 0.473 3 T N 2.094 116.732 114.554 0.140 0.000 2.797 3 T HA 0.466 4.829 4.350 0.022 0.000 0.279 3 T C -0.072 174.674 174.700 0.077 0.000 0.991 3 T CA -0.607 61.581 62.100 0.147 0.000 0.979 3 T CB 0.590 69.587 68.868 0.215 0.000 0.943 3 T HN 0.317 nan 8.240 nan 0.000 0.444 4 I N 3.093 123.681 120.570 0.030 0.000 2.406 4 I HA 0.477 4.660 4.170 0.022 0.000 0.290 4 I C -1.014 175.070 176.117 -0.055 0.000 0.999 4 I CA -0.888 60.372 61.300 -0.068 0.000 1.124 4 I CB 1.510 39.381 38.000 -0.214 0.000 1.289 4 I HN 0.537 nan 8.210 nan 0.000 0.441 5 F N 5.831 125.703 119.950 -0.129 0.000 2.469 5 F HA 0.597 5.137 4.527 0.020 0.000 0.332 5 F C -0.132 175.543 175.800 -0.209 0.000 1.103 5 F CA -0.296 57.625 58.000 -0.132 0.000 0.979 5 F CB 1.698 40.674 39.000 -0.040 0.000 1.137 5 F HN 0.326 nan 8.300 nan 0.000 0.463 6 S N 4.127 119.356 115.700 -0.785 0.000 2.672 6 S HA 0.671 5.154 4.470 0.022 0.000 0.291 6 S C -0.477 173.849 174.600 -0.458 0.000 1.145 6 S CA -0.379 57.544 58.200 -0.463 0.000 1.013 6 S CB 0.701 63.547 63.200 -0.589 0.000 1.017 6 S HN 1.107 nan 8.310 nan 0.000 0.487 7 G N 3.937 112.684 108.800 -0.088 0.000 2.372 7 G HA2 0.567 4.540 3.960 0.022 0.000 0.283 7 G HA3 0.567 4.540 3.960 0.022 0.000 0.283 7 G C -0.558 174.295 174.900 -0.079 0.000 1.177 7 G CA -0.465 44.614 45.100 -0.037 0.000 0.842 7 G HN 0.669 nan 8.290 nan 0.000 0.503 8 I N 1.843 122.323 120.570 -0.150 0.000 2.382 8 I HA 0.248 4.431 4.170 0.022 0.000 0.286 8 I C -0.151 175.893 176.117 -0.122 0.000 1.002 8 I CA -1.116 60.092 61.300 -0.154 0.000 1.135 8 I CB 1.446 39.227 38.000 -0.365 0.000 1.288 8 I HN 0.314 nan 8.210 nan 0.000 0.448 9 Q N 7.327 127.085 119.800 -0.071 0.000 2.293 9 Q HA 0.241 4.594 4.340 0.022 0.000 0.263 9 Q C -2.128 173.835 176.000 -0.063 0.000 1.002 9 Q CA -1.390 54.376 55.803 -0.061 0.000 0.910 9 Q CB 1.146 29.854 28.738 -0.050 0.000 1.185 9 Q HN 0.341 nan 8.270 nan 0.000 0.401 10 P HA 0.085 nan 4.420 nan 0.000 0.274 10 P C -0.436 176.842 177.300 -0.037 0.000 1.291 10 P CA 0.108 63.172 63.100 -0.061 0.000 0.815 10 P CB 0.694 32.352 31.700 -0.070 0.000 0.897 11 S N 1.670 117.354 115.700 -0.027 0.000 2.800 11 S HA 0.264 4.747 4.470 0.022 0.000 0.266 11 S C 1.323 175.917 174.600 -0.010 0.000 1.029 11 S CA 0.261 58.451 58.200 -0.017 0.000 1.302 11 S CB 0.168 63.352 63.200 -0.025 0.000 1.212 11 S HN 0.636 nan 8.310 nan 0.000 0.683 12 G N 1.811 110.610 108.800 -0.002 0.000 2.337 12 G HA2 -0.239 3.734 3.960 0.022 0.000 0.290 12 G HA3 -0.239 3.734 3.960 0.022 0.000 0.290 12 G C 0.063 174.954 174.900 -0.015 0.000 1.003 12 G CA 0.921 46.027 45.100 0.009 0.000 0.825 12 G HN 1.058 nan 8.290 nan 0.000 0.509 13 V N 1.258 121.157 119.914 -0.024 0.000 2.516 13 V HA 0.591 4.725 4.120 0.022 0.000 0.271 13 V C -0.048 176.010 176.094 -0.059 0.000 0.992 13 V CA -0.821 61.448 62.300 -0.051 0.000 0.857 13 V CB 0.772 32.553 31.823 -0.071 0.000 1.047 13 V HN 0.722 nan 8.190 nan 0.000 0.455 14 I N 4.047 124.598 120.570 -0.033 0.000 2.339 14 I HA 0.700 4.884 4.170 0.022 0.000 0.290 14 I C 0.558 176.661 176.117 -0.023 0.000 0.994 14 I CA -0.287 61.007 61.300 -0.010 0.000 1.191 14 I CB 1.844 39.878 38.000 0.056 0.000 1.343 14 I HN 0.597 nan 8.210 nan 0.000 0.458 15 T N 1.989 116.521 114.554 -0.037 0.000 2.860 15 T HA 0.158 4.521 4.350 0.022 0.000 0.299 15 T C 0.941 175.664 174.700 0.038 0.000 1.045 15 T CA -0.425 61.671 62.100 -0.006 0.000 1.071 15 T CB 1.585 70.442 68.868 -0.019 0.000 0.985 15 T HN 0.692 nan 8.240 nan 0.000 0.537 16 I N 1.880 122.475 120.570 0.043 0.000 2.567 16 I HA 0.084 4.267 4.170 0.022 0.000 0.257 16 I C 2.203 178.376 176.117 0.094 0.000 1.184 16 I CA 1.668 62.998 61.300 0.049 0.000 1.451 16 I CB -0.841 37.164 38.000 0.008 0.000 1.089 16 I HN 0.926 nan 8.210 nan 0.000 0.441 17 G N -0.200 108.640 108.800 0.067 0.000 2.403 17 G HA2 -0.232 3.742 3.960 0.022 0.000 0.216 17 G HA3 -0.232 3.742 3.960 0.022 0.000 0.216 17 G C 1.479 176.406 174.900 0.044 0.000 1.154 17 G CA 0.850 45.983 45.100 0.054 0.000 0.784 17 G HN 0.488 nan 8.290 nan 0.000 0.538 18 N N -0.757 117.971 118.700 0.046 0.000 2.084 18 N HA -0.153 4.601 4.740 0.022 0.000 0.190 18 N C 1.942 177.461 175.510 0.015 0.000 1.030 18 N CA 1.105 54.174 53.050 0.032 0.000 0.849 18 N CB -0.287 38.230 38.487 0.049 0.000 1.012 18 N HN 0.398 nan 8.380 nan 0.000 0.423 19 Y N 1.689 121.951 120.300 -0.065 0.000 2.165 19 Y HA -0.138 4.428 4.550 0.026 0.000 0.286 19 Y C 1.899 177.745 175.900 -0.091 0.000 1.155 19 Y CA 1.429 59.475 58.100 -0.090 0.000 1.164 19 Y CB -0.106 38.307 38.460 -0.078 0.000 0.978 19 Y HN 0.040 nan 8.280 nan 0.000 0.513 20 I N -0.640 119.963 120.570 0.054 0.000 2.406 20 I HA -0.148 4.036 4.170 0.022 0.000 0.249 20 I C 2.607 178.663 176.117 -0.101 0.000 1.122 20 I CA 1.090 62.381 61.300 -0.014 0.000 1.431 20 I CB -0.905 37.136 38.000 0.069 0.000 1.087 20 I HN 0.343 nan 8.210 nan 0.000 0.424 21 G N 0.328 109.080 108.800 -0.081 0.000 2.404 21 G HA2 -0.053 3.921 3.960 0.022 0.000 0.215 21 G HA3 -0.053 3.921 3.960 0.022 0.000 0.215 21 G C 1.472 176.256 174.900 -0.193 0.000 1.174 21 G CA 1.125 46.166 45.100 -0.098 0.000 0.780 21 G HN 0.510 nan 8.290 nan 0.000 0.537 22 A N -1.487 121.154 122.820 -0.299 0.000 1.704 22 A HA 0.446 4.780 4.320 0.022 0.000 0.211 22 A C 1.889 178.883 177.584 -0.983 0.000 1.792 22 A CA 0.412 52.081 52.037 -0.614 0.000 1.264 22 A CB -0.426 18.283 19.000 -0.483 0.000 1.235 22 A HN 0.138 nan 8.150 nan 0.000 0.440 23 L N 1.226 122.123 121.223 -0.543 0.000 2.030 23 L HA -0.231 4.122 4.340 0.022 0.000 0.222 23 L C 2.392 178.997 176.870 -0.441 0.000 1.082 23 L CA 2.757 57.398 54.840 -0.332 0.000 0.785 23 L CB -1.070 40.843 42.059 -0.244 0.000 0.895 23 L HN 0.617 nan 8.230 nan 0.000 0.439 24 R N -0.791 119.312 120.500 -0.662 0.000 2.096 24 R HA -0.215 4.138 4.340 0.022 0.000 0.235 24 R C 2.286 178.389 176.300 -0.328 0.000 1.127 24 R CA 1.710 57.429 56.100 -0.635 0.000 0.968 24 R CB -0.196 29.582 30.300 -0.869 0.000 0.861 24 R HN 0.528 nan 8.270 nan 0.000 0.440 25 Q N -0.597 118.986 119.800 -0.361 0.000 2.226 25 Q HA -0.171 4.182 4.340 0.022 0.000 0.204 25 Q C 1.387 177.355 176.000 -0.053 0.000 0.975 25 Q CA 1.420 57.091 55.803 -0.219 0.000 0.866 25 Q CB 0.007 28.575 28.738 -0.284 0.000 0.915 25 Q HN 0.285 nan 8.270 nan 0.000 0.440 26 F N -0.640 119.315 119.950 0.008 0.000 2.206 26 F HA -0.126 4.413 4.527 0.021 0.000 0.298 26 F C 2.193 178.044 175.800 0.084 0.000 1.090 26 F CA 0.510 58.577 58.000 0.112 0.000 1.323 26 F CB -0.870 38.270 39.000 0.232 0.000 1.028 26 F HN -0.083 nan 8.300 nan 0.000 0.492 27 V N -0.226 119.786 119.914 0.163 0.000 2.660 27 V HA -0.269 3.865 4.120 0.022 0.000 0.257 27 V C 2.088 178.287 176.094 0.174 0.000 1.088 27 V CA 1.874 64.236 62.300 0.103 0.000 1.106 27 V CB -0.671 31.171 31.823 0.031 0.000 0.686 27 V HN 0.376 nan 8.190 nan 0.000 0.481 28 E N -0.363 119.942 120.200 0.174 0.000 2.099 28 E HA 0.060 4.424 4.350 0.022 0.000 0.191 28 E C 2.209 178.965 176.600 0.259 0.000 0.962 28 E CA 0.333 56.856 56.400 0.205 0.000 0.826 28 E CB -0.034 29.734 29.700 0.112 0.000 0.788 28 E HN 0.461 nan 8.360 nan 0.000 0.461 29 L N 1.894 123.277 121.223 0.266 0.000 2.187 29 L HA -0.237 4.116 4.340 0.022 0.000 0.213 29 L C 2.704 179.748 176.870 0.289 0.000 1.100 29 L CA 1.245 56.287 54.840 0.336 0.000 0.765 29 L CB -0.639 41.694 42.059 0.457 0.000 0.904 29 L HN 0.256 nan 8.230 nan 0.000 0.437 30 Q N -0.615 119.316 119.800 0.218 0.000 2.443 30 Q HA -0.243 4.111 4.340 0.022 0.000 0.213 30 Q C 1.448 177.394 176.000 -0.091 0.000 0.982 30 Q CA 1.801 57.644 55.803 0.067 0.000 0.894 30 Q CB -0.346 28.395 28.738 0.004 0.000 0.947 30 Q HN 0.570 nan 8.270 nan 0.000 0.480 31 H N 0.131 119.247 119.070 0.078 0.000 2.486 31 H HA 0.135 4.703 4.556 0.020 0.000 0.287 31 H C 1.347 176.669 175.328 -0.011 0.000 1.010 31 H CA 1.054 57.120 56.048 0.030 0.000 1.324 31 H CB 0.496 30.271 29.762 0.020 0.000 1.446 31 H HN 0.375 nan 8.280 nan 0.000 0.537 32 E N -0.216 120.018 120.200 0.056 0.000 2.057 32 E HA -0.007 4.356 4.350 0.022 0.000 0.190 32 E C -0.193 176.294 176.600 -0.189 0.000 0.969 32 E CA 0.447 56.761 56.400 -0.144 0.000 0.812 32 E CB 0.257 29.742 29.700 -0.359 0.000 0.777 32 E HN 0.302 nan 8.360 nan 0.000 0.455 33 Y N 0.474 120.806 120.300 0.053 0.000 2.418 33 Y HA 0.198 4.754 4.550 0.010 0.000 0.327 33 Y C 0.735 176.630 175.900 -0.009 0.000 1.309 33 Y CA -0.790 57.328 58.100 0.030 0.000 1.423 33 Y CB 0.462 38.944 38.460 0.037 0.000 1.423 33 Y HN -0.152 nan 8.280 nan 0.000 0.532 34 N N 0.926 119.735 118.700 0.181 0.000 2.609 34 N HA 0.208 4.961 4.740 0.022 0.000 0.234 34 N C -1.690 173.773 175.510 -0.079 0.000 1.001 34 N CA -0.108 52.954 53.050 0.019 0.000 0.926 34 N CB 0.197 38.712 38.487 0.046 0.000 1.130 34 N HN 0.504 nan 8.380 nan 0.000 0.510 35 C N 3.209 122.408 119.300 -0.169 0.000 2.527 35 C HA 0.337 4.810 4.460 0.022 0.000 0.396 35 C C -0.116 174.533 174.990 -0.567 0.000 1.289 35 C CA -0.293 58.515 59.018 -0.351 0.000 2.047 35 C CB -1.118 26.467 27.740 -0.257 0.000 2.568 35 C HN 0.530 nan 8.230 nan 0.000 0.573 36 Y N 1.814 121.748 120.300 -0.610 0.000 2.326 36 Y HA 0.479 5.042 4.550 0.021 0.000 0.331 36 Y C -0.256 175.088 175.900 -0.927 0.000 0.962 36 Y CA -0.393 57.372 58.100 -0.559 0.000 1.167 36 Y CB 0.747 38.910 38.460 -0.495 0.000 1.148 36 Y HN 0.578 nan 8.280 nan 0.000 0.463 37 F N 3.091 122.881 119.950 -0.267 0.000 2.347 37 F HA 0.394 4.934 4.527 0.021 0.000 0.366 37 F C -0.108 175.396 175.800 -0.493 0.000 1.107 37 F CA -0.863 56.890 58.000 -0.410 0.000 1.058 37 F CB 0.927 39.745 39.000 -0.304 0.000 1.236 37 F HN 0.379 nan 8.300 nan 0.000 0.456 38 C N 6.742 125.677 119.300 -0.607 0.000 2.281 38 C HA 0.568 5.041 4.460 0.022 0.000 0.323 38 C C 0.453 175.117 174.990 -0.543 0.000 1.270 38 C CA -0.904 57.605 59.018 -0.848 0.000 1.559 38 C CB -0.869 26.424 27.740 -0.744 0.000 2.239 38 C HN 0.742 nan 8.230 nan 0.000 0.488 39 I N 7.728 127.981 120.570 -0.529 0.000 2.352 39 I HA 0.038 4.221 4.170 0.022 0.000 0.303 39 I C 0.972 176.936 176.117 -0.256 0.000 1.194 39 I CA -0.017 61.077 61.300 -0.344 0.000 1.518 39 I CB 0.134 37.953 38.000 -0.301 0.000 1.489 39 I HN 0.670 nan 8.210 nan 0.000 0.702 40 V N 2.335 122.153 119.914 -0.160 0.000 2.358 40 V HA -0.084 4.049 4.120 0.022 0.000 0.234 40 V C 1.269 177.338 176.094 -0.041 0.000 1.239 40 V CA 0.081 62.356 62.300 -0.043 0.000 1.343 40 V CB -0.922 30.992 31.823 0.152 0.000 1.377 40 V HN 0.737 nan 8.190 nan 0.000 0.487 41 D N 2.266 122.609 120.400 -0.095 0.000 2.277 41 D HA -0.168 4.485 4.640 0.022 0.000 0.208 41 D C 1.650 177.910 176.300 -0.067 0.000 0.962 41 D CA 0.985 54.938 54.000 -0.078 0.000 0.865 41 D CB 0.057 40.802 40.800 -0.093 0.000 0.939 41 D HN 0.670 nan 8.370 nan 0.000 0.510 42 Q N -0.642 119.104 119.800 -0.090 0.000 2.245 42 Q HA -0.058 4.296 4.340 0.022 0.000 0.201 42 Q C 1.630 177.563 176.000 -0.110 0.000 0.955 42 Q CA 0.772 56.508 55.803 -0.112 0.000 0.870 42 Q CB -0.131 28.518 28.738 -0.149 0.000 0.945 42 Q HN 0.559 nan 8.270 nan 0.000 0.461 43 H N -0.218 118.828 119.070 -0.040 0.000 2.403 43 H HA 0.043 4.613 4.556 0.023 0.000 0.298 43 H C 1.928 177.210 175.328 -0.076 0.000 1.059 43 H CA 0.925 56.942 56.048 -0.052 0.000 1.363 43 H CB 0.228 29.948 29.762 -0.071 0.000 1.410 43 H HN 0.259 nan 8.280 nan 0.000 0.528 44 A N 0.332 123.182 122.820 0.051 0.000 2.172 44 A HA -0.094 4.239 4.320 0.022 0.000 0.216 44 A C 1.841 179.416 177.584 -0.015 0.000 1.154 44 A CA 0.878 52.915 52.037 -0.000 0.000 0.701 44 A CB -0.350 18.639 19.000 -0.019 0.000 0.789 44 A HN 0.351 nan 8.150 nan 0.000 0.465 45 I N 0.315 120.871 120.570 -0.024 0.000 3.684 45 I HA -0.052 4.131 4.170 0.022 0.000 0.304 45 I C 2.154 178.252 176.117 -0.032 0.000 1.278 45 I CA 1.398 62.669 61.300 -0.049 0.000 1.272 45 I CB -0.081 37.879 38.000 -0.066 0.000 1.029 45 I HN 0.417 nan 8.210 nan 0.000 0.458 46 T N -2.384 112.172 114.554 0.004 0.000 3.088 46 T HA 0.131 4.495 4.350 0.022 0.000 0.259 46 T C 0.607 175.333 174.700 0.042 0.000 1.122 46 T CA 0.534 62.654 62.100 0.034 0.000 1.095 46 T CB -0.686 68.221 68.868 0.064 0.000 0.930 46 T HN 0.060 nan 8.240 nan 0.000 0.508 47 V N -4.019 115.915 119.914 0.033 0.000 3.074 47 V HA 0.679 4.812 4.120 0.022 0.000 0.314 47 V C -0.459 175.694 176.094 0.099 0.000 1.117 47 V CA -2.572 59.778 62.300 0.083 0.000 1.014 47 V CB 1.116 32.986 31.823 0.080 0.000 1.057 47 V HN 0.349 nan 8.190 nan 0.000 0.438 48 W N 1.830 123.139 121.300 0.014 0.000 2.343 48 W HA 0.339 5.012 4.660 0.022 0.000 0.337 48 W C 0.343 176.868 176.519 0.010 0.000 1.320 48 W CA 1.070 58.424 57.345 0.014 0.000 1.290 48 W CB 0.402 29.871 29.460 0.014 0.000 1.206 48 W HN 0.646 nan 8.180 nan 0.000 0.565 49 Q N 3.095 122.873 119.800 -0.036 0.000 2.421 49 Q HA 0.129 4.482 4.340 0.022 0.000 0.280 49 Q C -1.618 174.376 176.000 -0.010 0.000 1.085 49 Q CA -1.000 54.817 55.803 0.024 0.000 0.807 49 Q CB 2.151 30.852 28.738 -0.061 0.000 1.405 49 Q HN 0.454 nan 8.270 nan 0.000 0.419 50 D N 1.579 122.046 120.400 0.111 0.000 2.313 50 D HA 0.256 4.909 4.640 0.022 0.000 0.239 50 D C -1.655 174.676 176.300 0.051 0.000 1.142 50 D CA -1.796 52.282 54.000 0.130 0.000 0.847 50 D CB 1.410 42.323 40.800 0.188 0.000 1.082 50 D HN 0.042 nan 8.370 nan 0.000 0.480 51 P HA -0.259 nan 4.420 nan 0.000 0.217 51 P C 1.037 178.362 177.300 0.043 0.000 1.158 51 P CA 1.164 64.265 63.100 0.002 0.000 0.887 51 P CB 0.027 31.728 31.700 0.002 0.000 0.792 52 H N -0.379 118.696 119.070 0.008 0.000 2.357 52 H HA -0.090 4.479 4.556 0.023 0.000 0.301 52 H C 1.808 177.146 175.328 0.016 0.000 1.082 52 H CA 1.326 57.382 56.048 0.014 0.000 1.342 52 H CB 0.067 29.844 29.762 0.024 0.000 1.389 52 H HN 0.124 nan 8.280 nan 0.000 0.511 53 E N 0.602 120.849 120.200 0.079 0.000 2.007 53 E HA -0.164 4.200 4.350 0.022 0.000 0.194 53 E C 2.449 179.030 176.600 -0.031 0.000 0.999 53 E CA 0.821 57.242 56.400 0.035 0.000 0.811 53 E CB -0.490 29.260 29.700 0.082 0.000 0.762 53 E HN 0.285 nan 8.360 nan 0.000 0.450 54 L N 1.648 122.859 121.223 -0.020 0.000 2.021 54 L HA -0.250 4.104 4.340 0.022 0.000 0.215 54 L C 2.479 179.307 176.870 -0.070 0.000 1.074 54 L CA 1.981 56.797 54.840 -0.041 0.000 0.760 54 L CB -0.509 41.524 42.059 -0.043 0.000 0.889 54 L HN -0.024 nan 8.230 nan 0.000 0.433 55 R N -1.291 119.152 120.500 -0.094 0.000 2.120 55 R HA -0.193 4.160 4.340 0.022 0.000 0.234 55 R C 2.348 178.567 176.300 -0.134 0.000 1.123 55 R CA 1.444 57.476 56.100 -0.114 0.000 0.975 55 R CB -0.218 30.005 30.300 -0.129 0.000 0.866 55 R HN 0.484 nan 8.270 nan 0.000 0.446 56 Q N 0.021 119.719 119.800 -0.170 0.000 2.137 56 Q HA 0.001 4.354 4.340 0.022 0.000 0.198 56 Q C 1.287 177.247 176.000 -0.066 0.000 0.960 56 Q CA 1.513 57.231 55.803 -0.142 0.000 0.847 56 Q CB 0.035 28.671 28.738 -0.169 0.000 0.915 56 Q HN 0.336 nan 8.270 nan 0.000 0.448 57 N N -0.219 118.450 118.700 -0.051 0.000 2.331 57 N HA -0.054 4.699 4.740 0.022 0.000 0.180 57 N C 1.578 177.062 175.510 -0.044 0.000 1.019 57 N CA 0.890 53.923 53.050 -0.028 0.000 0.881 57 N CB -0.005 38.468 38.487 -0.023 0.000 0.972 57 N HN 0.356 nan 8.380 nan 0.000 0.435 58 I N 1.009 121.539 120.570 -0.067 0.000 2.226 58 I HA -0.214 3.969 4.170 0.022 0.000 0.245 58 I C 2.320 178.387 176.117 -0.084 0.000 1.100 58 I CA 1.006 62.255 61.300 -0.086 0.000 1.374 58 I CB -0.126 37.819 38.000 -0.092 0.000 1.057 58 I HN 0.054 nan 8.210 nan 0.000 0.413 59 R N 0.381 120.838 120.500 -0.072 0.000 2.066 59 R HA -0.087 4.267 4.340 0.022 0.000 0.232 59 R C 2.503 178.771 176.300 -0.053 0.000 1.131 59 R CA 1.050 57.108 56.100 -0.071 0.000 0.955 59 R CB -0.309 29.951 30.300 -0.067 0.000 0.851 59 R HN 0.310 nan 8.270 nan 0.000 0.432 60 R N 0.539 121.037 120.500 -0.004 0.000 2.094 60 R HA -0.177 4.177 4.340 0.022 0.000 0.239 60 R C 2.341 178.713 176.300 0.120 0.000 1.137 60 R CA 1.490 57.653 56.100 0.105 0.000 0.943 60 R CB -0.579 29.803 30.300 0.137 0.000 0.850 60 R HN 0.100 nan 8.270 nan 0.000 0.433 61 L N 0.626 121.871 121.223 0.037 0.000 2.042 61 L HA -0.163 4.190 4.340 0.022 0.000 0.210 61 L C 2.255 179.112 176.870 -0.021 0.000 1.076 61 L CA 2.107 56.958 54.840 0.018 0.000 0.749 61 L CB -0.666 41.350 42.059 -0.071 0.000 0.893 61 L HN 0.178 nan 8.230 nan 0.000 0.432 62 A N -0.825 121.932 122.820 -0.106 0.000 1.898 62 A HA -0.074 4.260 4.320 0.022 0.000 0.216 62 A C 2.440 179.909 177.584 -0.191 0.000 1.181 62 A CA 1.771 53.703 52.037 -0.174 0.000 0.620 62 A CB -1.141 17.745 19.000 -0.190 0.000 0.819 62 A HN 0.552 nan 8.150 nan 0.000 0.442 63 A N -0.433 122.298 122.820 -0.149 0.000 1.877 63 A HA -0.071 4.262 4.320 0.022 0.000 0.216 63 A C 2.207 179.774 177.584 -0.029 0.000 1.186 63 A CA 1.512 53.433 52.037 -0.194 0.000 0.620 63 A CB -0.675 18.197 19.000 -0.213 0.000 0.822 63 A HN 0.493 nan 8.150 nan 0.000 0.443 64 L N -2.159 119.190 121.223 0.210 0.000 2.131 64 L HA -0.187 4.167 4.340 0.022 0.000 0.210 64 L C 2.453 179.391 176.870 0.112 0.000 1.092 64 L CA 1.302 56.304 54.840 0.270 0.000 0.759 64 L CB -0.263 41.918 42.059 0.203 0.000 0.903 64 L HN 0.527 nan 8.230 nan 0.000 0.435 65 Y N -0.499 119.732 120.300 -0.116 0.000 2.263 65 Y HA -0.184 4.379 4.550 0.022 0.000 0.292 65 Y C 2.272 178.021 175.900 -0.252 0.000 1.130 65 Y CA 1.189 59.172 58.100 -0.195 0.000 1.179 65 Y CB -0.066 38.225 38.460 -0.282 0.000 0.998 65 Y HN 0.078 nan 8.280 nan 0.000 0.532 66 L N -1.399 119.693 121.223 -0.218 0.000 2.056 66 L HA -0.196 4.157 4.340 0.022 0.000 0.207 66 L C 2.628 179.434 176.870 -0.107 0.000 1.078 66 L CA 1.065 55.674 54.840 -0.386 0.000 0.749 66 L CB -0.783 40.585 42.059 -1.152 0.000 0.901 66 L HN 0.174 nan 8.230 nan 0.000 0.433 67 A N -0.390 122.432 122.820 0.003 0.000 1.940 67 A HA -0.164 4.170 4.320 0.022 0.000 0.219 67 A C 2.276 179.938 177.584 0.129 0.000 1.176 67 A CA 1.711 53.872 52.037 0.208 0.000 0.631 67 A CB -0.834 18.332 19.000 0.277 0.000 0.814 67 A HN 0.210 nan 8.150 nan 0.000 0.446 68 V N -1.217 118.723 119.914 0.042 0.000 2.720 68 V HA 0.070 4.203 4.120 0.022 0.000 0.256 68 V C 1.889 178.016 176.094 0.055 0.000 1.082 68 V CA 1.812 64.148 62.300 0.059 0.000 1.101 68 V CB -0.467 31.335 31.823 -0.035 0.000 0.693 68 V HN 1.106 nan 8.190 nan 0.000 0.479 69 G N -1.073 107.736 108.800 0.016 0.000 2.370 69 G HA2 -0.122 3.851 3.960 0.022 0.000 0.174 69 G HA3 -0.122 3.851 3.960 0.022 0.000 0.174 69 G C -0.018 174.869 174.900 -0.022 0.000 1.002 69 G CA -0.447 44.674 45.100 0.035 0.000 0.730 69 G HN 0.228 nan 8.290 nan 0.000 0.497 70 I N 2.217 122.711 120.570 -0.126 0.000 2.668 70 I HA 0.153 4.337 4.170 0.022 0.000 0.285 70 I C -0.032 176.021 176.117 -0.108 0.000 1.168 70 I CA -0.093 61.090 61.300 -0.195 0.000 1.424 70 I CB 0.744 38.512 38.000 -0.387 0.000 1.377 70 I HN 0.079 nan 8.210 nan 0.000 0.560 71 D N 10.015 130.368 120.400 -0.078 0.000 2.380 71 D HA 0.159 4.813 4.640 0.022 0.000 0.230 71 D C -1.409 174.863 176.300 -0.047 0.000 1.154 71 D CA -1.791 52.189 54.000 -0.034 0.000 0.859 71 D CB 1.632 42.403 40.800 -0.049 0.000 1.045 71 D HN 0.302 nan 8.370 nan 0.000 0.495 72 P HA -0.130 nan 4.420 nan 0.000 0.226 72 P C 1.020 178.309 177.300 -0.018 0.000 1.146 72 P CA 0.982 64.059 63.100 -0.039 0.000 0.773 72 P CB 0.183 31.862 31.700 -0.035 0.000 0.772 73 T N -5.080 109.470 114.554 -0.007 0.000 3.015 73 T HA 0.088 4.451 4.350 0.022 0.000 0.250 73 T C 1.941 176.622 174.700 -0.033 0.000 1.057 73 T CA 0.205 62.301 62.100 -0.006 0.000 1.066 73 T CB -0.168 68.713 68.868 0.020 0.000 0.959 73 T HN -0.076 nan 8.240 nan 0.000 0.488 74 Q N 1.421 121.187 119.800 -0.058 0.000 2.297 74 Q HA 0.560 4.913 4.340 0.022 0.000 0.203 74 Q C 0.731 176.666 176.000 -0.109 0.000 0.931 74 Q CA 0.682 56.425 55.803 -0.101 0.000 0.885 74 Q CB 0.230 28.840 28.738 -0.213 0.000 0.991 74 Q HN 0.744 nan 8.270 nan 0.000 0.498 75 A N -1.115 121.655 122.820 -0.084 0.000 2.387 75 A HA 0.764 5.097 4.320 0.022 0.000 0.298 75 A C -0.873 176.654 177.584 -0.094 0.000 1.165 75 A CA -0.567 51.428 52.037 -0.071 0.000 0.814 75 A CB 1.495 20.567 19.000 0.120 0.000 1.357 75 A HN 0.088 nan 8.150 nan 0.000 0.443 76 T N 1.361 115.825 114.554 -0.150 0.000 2.788 76 T HA 0.490 4.853 4.350 0.022 0.000 0.296 76 T C -1.008 173.763 174.700 0.120 0.000 1.009 76 T CA -0.029 62.008 62.100 -0.104 0.000 0.949 76 T CB 0.544 69.218 68.868 -0.324 0.000 0.946 76 T HN 0.547 nan 8.240 nan 0.000 0.453 77 L N 6.397 127.697 121.223 0.128 0.000 2.294 77 L HA 0.805 5.159 4.340 0.022 0.000 0.283 77 L C -1.297 175.691 176.870 0.197 0.000 1.015 77 L CA -0.689 54.228 54.840 0.129 0.000 0.831 77 L CB 0.068 42.105 42.059 -0.037 0.000 1.217 77 L HN 0.599 nan 8.230 nan 0.000 0.420 78 F N 3.584 123.486 119.950 -0.080 0.000 2.626 78 F HA 0.692 5.231 4.527 0.021 0.000 0.311 78 F C -1.152 174.595 175.800 -0.088 0.000 1.088 78 F CA -1.609 56.350 58.000 -0.068 0.000 0.949 78 F CB 0.785 39.772 39.000 -0.021 0.000 1.322 78 F HN 0.185 nan 8.300 nan 0.000 0.461 79 I N 2.924 123.444 120.570 -0.083 0.000 2.371 79 I HA 0.153 4.337 4.170 0.022 0.000 0.290 79 I C 1.429 177.415 176.117 -0.218 0.000 1.028 79 I CA -0.221 60.951 61.300 -0.213 0.000 1.345 79 I CB 1.588 39.529 38.000 -0.098 0.000 1.407 79 I HN 0.910 nan 8.210 nan 0.000 0.501 80 Q N 4.284 123.848 119.800 -0.394 0.000 2.029 80 Q HA -0.285 4.068 4.340 0.022 0.000 0.209 80 Q C 2.083 177.956 176.000 -0.212 0.000 0.999 80 Q CA 3.017 58.586 55.803 -0.390 0.000 0.857 80 Q CB 0.012 28.550 28.738 -0.334 0.000 0.926 80 Q HN 0.887 nan 8.270 nan 0.000 0.415 81 S N -0.288 115.332 115.700 -0.132 0.000 2.465 81 S HA -0.164 4.319 4.470 0.022 0.000 0.241 81 S C 1.186 175.777 174.600 -0.016 0.000 1.000 81 S CA 1.401 59.560 58.200 -0.068 0.000 0.964 81 S CB -0.284 62.878 63.200 -0.064 0.000 0.763 81 S HN 0.484 nan 8.310 nan 0.000 0.512 82 E N 0.454 120.664 120.200 0.016 0.000 2.502 82 E HA 0.139 4.502 4.350 0.022 0.000 0.194 82 E C -0.620 176.034 176.600 0.090 0.000 1.062 82 E CA 0.089 56.521 56.400 0.053 0.000 0.867 82 E CB 0.308 30.049 29.700 0.069 0.000 0.888 82 E HN 0.353 nan 8.360 nan 0.000 0.510 83 V N 2.338 122.320 119.914 0.113 0.000 2.289 83 V HA 0.106 4.239 4.120 0.022 0.000 0.272 83 V C -1.919 174.268 176.094 0.156 0.000 1.026 83 V CA -1.253 61.144 62.300 0.162 0.000 0.807 83 V CB 1.444 33.447 31.823 0.300 0.000 1.044 83 V HN -0.048 nan 8.190 nan 0.000 0.443 84 P HA -0.189 nan 4.420 nan 0.000 0.217 84 P C 1.717 179.071 177.300 0.091 0.000 1.148 84 P CA 1.604 64.748 63.100 0.074 0.000 0.828 84 P CB 0.325 32.048 31.700 0.038 0.000 0.783 85 A N -0.808 122.070 122.820 0.097 0.000 1.997 85 A HA -0.299 4.034 4.320 0.022 0.000 0.221 85 A C 1.907 179.504 177.584 0.022 0.000 1.172 85 A CA 1.996 54.053 52.037 0.033 0.000 0.645 85 A CB -1.722 17.264 19.000 -0.024 0.000 0.813 85 A HN 0.238 nan 8.150 nan 0.000 0.454 86 H N -0.478 118.581 119.070 -0.018 0.000 2.319 86 H HA 0.008 4.577 4.556 0.022 0.000 0.299 86 H C 2.466 177.771 175.328 -0.037 0.000 1.092 86 H CA 1.910 57.941 56.048 -0.029 0.000 1.302 86 H CB -0.285 29.493 29.762 0.026 0.000 1.373 86 H HN 0.520 nan 8.280 nan 0.000 0.497 87 A N 0.387 123.273 122.820 0.111 0.000 1.968 87 A HA -0.169 4.164 4.320 0.022 0.000 0.217 87 A C 2.165 179.790 177.584 0.068 0.000 1.169 87 A CA 1.385 53.459 52.037 0.060 0.000 0.638 87 A CB -0.302 18.718 19.000 0.035 0.000 0.812 87 A HN 0.468 nan 8.150 nan 0.000 0.446 88 Q N -0.601 119.229 119.800 0.050 0.000 2.046 88 Q HA -0.065 4.289 4.340 0.022 0.000 0.200 88 Q C 2.427 178.461 176.000 0.057 0.000 0.975 88 Q CA 1.368 57.208 55.803 0.060 0.000 0.836 88 Q CB -0.343 28.410 28.738 0.024 0.000 0.896 88 Q HN 0.664 nan 8.270 nan 0.000 0.428 89 A N 1.038 123.843 122.820 -0.025 0.000 1.930 89 A HA -0.057 4.276 4.320 0.022 0.000 0.217 89 A C 2.294 179.822 177.584 -0.094 0.000 1.175 89 A CA 1.376 53.356 52.037 -0.095 0.000 0.627 89 A CB -0.708 18.175 19.000 -0.194 0.000 0.815 89 A HN 0.384 nan 8.150 nan 0.000 0.443 90 A N -1.016 121.772 122.820 -0.053 0.000 1.940 90 A HA -0.219 4.115 4.320 0.022 0.000 0.219 90 A C 2.115 179.701 177.584 0.003 0.000 1.176 90 A CA 1.434 53.446 52.037 -0.042 0.000 0.631 90 A CB -0.911 18.088 19.000 -0.001 0.000 0.814 90 A HN 0.877 nan 8.150 nan 0.000 0.446 91 W N 0.236 121.490 121.300 -0.076 0.000 2.379 91 W HA -0.168 4.505 4.660 0.023 0.000 0.307 91 W C 2.060 178.546 176.519 -0.055 0.000 1.200 91 W CA 1.757 59.067 57.345 -0.059 0.000 1.297 91 W CB -0.299 29.133 29.460 -0.046 0.000 1.140 91 W HN 0.338 nan 8.180 nan 0.000 0.507 92 M N 0.662 120.163 119.600 -0.166 0.000 2.108 92 M HA -0.267 4.226 4.480 0.022 0.000 0.261 92 M C 2.208 178.345 176.300 -0.271 0.000 1.066 92 M CA 1.642 56.797 55.300 -0.243 0.000 1.107 92 M CB -0.853 31.705 32.600 -0.070 0.000 1.356 92 M HN -0.013 nan 8.290 nan 0.000 0.406 93 L N -0.406 120.679 121.223 -0.230 0.000 2.141 93 L HA -0.200 4.154 4.340 0.022 0.000 0.209 93 L C 2.466 179.170 176.870 -0.277 0.000 1.094 93 L CA 1.119 55.830 54.840 -0.215 0.000 0.763 93 L CB -0.705 41.212 42.059 -0.236 0.000 0.908 93 L HN 0.399 nan 8.230 nan 0.000 0.437 94 Q N -0.812 118.772 119.800 -0.359 0.000 2.297 94 Q HA -0.215 4.138 4.340 0.022 0.000 0.208 94 Q C 2.273 177.993 176.000 -0.467 0.000 0.981 94 Q CA 1.377 56.940 55.803 -0.399 0.000 0.876 94 Q CB -0.188 28.280 28.738 -0.450 0.000 0.921 94 Q HN 0.602 nan 8.270 nan 0.000 0.446 95 C N -0.175 118.804 119.300 -0.536 0.000 2.539 95 C HA 0.050 4.524 4.460 0.022 0.000 0.268 95 C C 2.209 177.042 174.990 -0.261 0.000 1.395 95 C CA -0.014 58.752 59.018 -0.420 0.000 1.757 95 C CB -0.653 26.830 27.740 -0.428 0.000 1.851 95 C HN 0.568 nan 8.230 nan 0.000 0.545 96 I N -2.758 117.667 120.570 -0.243 0.000 4.082 96 I HA 0.312 4.496 4.170 0.022 0.000 0.337 96 I C 0.418 176.285 176.117 -0.418 0.000 1.352 96 I CA 0.212 61.368 61.300 -0.240 0.000 1.097 96 I CB -0.084 37.878 38.000 -0.062 0.000 1.048 96 I HN -0.015 nan 8.210 nan 0.000 0.393 97 V N 2.106 121.802 119.914 -0.362 0.000 2.509 97 V HA 0.367 4.500 4.120 0.022 0.000 0.284 97 V C -0.570 175.310 176.094 -0.357 0.000 1.047 97 V CA -0.307 61.772 62.300 -0.368 0.000 0.952 97 V CB 0.889 32.573 31.823 -0.232 0.000 0.988 97 V HN 0.191 nan 8.190 nan 0.000 0.469 98 Y N 5.484 125.740 120.300 -0.074 0.000 2.301 98 Y HA 0.359 4.922 4.550 0.022 0.000 0.328 98 Y C 1.328 177.176 175.900 -0.086 0.000 1.242 98 Y CA -0.402 57.657 58.100 -0.070 0.000 1.323 98 Y CB 0.509 38.938 38.460 -0.052 0.000 1.266 98 Y HN 0.570 nan 8.280 nan 0.000 0.527 99 I N 0.997 121.622 120.570 0.092 0.000 2.264 99 I HA -0.245 3.939 4.170 0.022 0.000 0.248 99 I C 2.297 178.402 176.117 -0.020 0.000 1.111 99 I CA 1.601 62.897 61.300 -0.007 0.000 1.382 99 I CB -0.696 37.299 38.000 -0.009 0.000 1.060 99 I HN 0.924 nan 8.210 nan 0.000 0.418 100 G N 0.828 109.645 108.800 0.028 0.000 2.446 100 G HA2 -0.234 3.740 3.960 0.022 0.000 0.217 100 G HA3 -0.234 3.740 3.960 0.022 0.000 0.217 100 G C 1.496 176.401 174.900 0.009 0.000 1.168 100 G CA 0.651 45.758 45.100 0.011 0.000 0.771 100 G HN 0.449 nan 8.290 nan 0.000 0.551 101 E N 0.001 120.226 120.200 0.041 0.000 2.209 101 E HA -0.082 4.281 4.350 0.022 0.000 0.196 101 E C 2.488 179.063 176.600 -0.042 0.000 0.993 101 E CA 0.520 56.931 56.400 0.019 0.000 0.819 101 E CB -0.142 29.583 29.700 0.042 0.000 0.745 101 E HN 0.421 nan 8.360 nan 0.000 0.477 102 L N 0.596 121.758 121.223 -0.103 0.000 2.102 102 L HA -0.096 4.257 4.340 0.022 0.000 0.202 102 L C 2.239 178.915 176.870 -0.324 0.000 1.076 102 L CA 0.882 55.591 54.840 -0.217 0.000 0.761 102 L CB -0.175 41.721 42.059 -0.272 0.000 0.921 102 L HN 0.053 nan 8.230 nan 0.000 0.444 103 E N 0.376 120.394 120.200 -0.303 0.000 2.347 103 E HA -0.197 4.167 4.350 0.022 0.000 0.196 103 E C 1.981 178.694 176.600 0.188 0.000 1.008 103 E CA 0.619 56.859 56.400 -0.266 0.000 0.852 103 E CB 0.077 29.730 29.700 -0.078 0.000 0.783 103 E HN 0.509 nan 8.360 nan 0.000 0.505 104 R N 0.274 120.830 120.500 0.093 0.000 2.276 104 R HA 0.104 4.457 4.340 0.022 0.000 0.196 104 R C 1.004 177.387 176.300 0.137 0.000 0.961 104 R CA -0.100 56.072 56.100 0.119 0.000 1.024 104 R CB -0.258 30.076 30.300 0.057 0.000 0.940 104 R HN -0.058 nan 8.270 nan 0.000 0.480 105 M N 2.637 122.326 119.600 0.148 0.000 2.390 105 M HA -0.010 4.483 4.480 0.022 0.000 0.353 105 M C 0.390 176.809 176.300 0.198 0.000 1.623 105 M CA 0.766 56.151 55.300 0.142 0.000 1.065 105 M CB 1.288 33.976 32.600 0.147 0.000 2.025 105 M HN 0.110 nan 8.290 nan 0.000 0.461 106 T N 2.342 116.943 114.554 0.078 0.000 2.929 106 T HA -0.159 4.204 4.350 0.022 0.000 0.271 106 T C 1.341 176.079 174.700 0.064 0.000 1.085 106 T CA 1.399 63.528 62.100 0.048 0.000 1.125 106 T CB -0.108 68.758 68.868 -0.003 0.000 0.874 106 T HN 0.758 nan 8.240 nan 0.000 0.494 107 Q N -0.190 119.680 119.800 0.115 0.000 2.378 107 Q HA 0.089 4.442 4.340 0.022 0.000 0.205 107 Q C 1.616 177.791 176.000 0.292 0.000 0.954 107 Q CA 0.689 56.619 55.803 0.212 0.000 0.901 107 Q CB -0.239 28.745 28.738 0.409 0.000 0.981 107 Q HN 0.604 nan 8.270 nan 0.000 0.483 108 F N 0.467 120.519 119.950 0.170 0.000 2.123 108 F HA 0.125 4.665 4.527 0.022 0.000 0.289 108 F C 1.360 177.217 175.800 0.095 0.000 1.099 108 F CA 1.221 59.311 58.000 0.150 0.000 1.234 108 F CB -0.170 38.885 39.000 0.090 0.000 1.034 108 F HN -0.122 nan 8.300 nan 0.000 0.479 109 K N 0.424 120.590 120.400 -0.389 0.000 2.362 109 K HA -0.186 4.148 4.320 0.022 0.000 0.202 109 K C 1.870 178.299 176.600 -0.285 0.000 1.045 109 K CA 1.617 57.623 56.287 -0.469 0.000 0.936 109 K CB -0.267 32.160 32.500 -0.122 0.000 0.747 109 K HN 0.506 nan 8.250 nan 0.000 0.467 110 E N 0.937 121.041 120.200 -0.160 0.000 2.016 110 E HA -0.102 4.262 4.350 0.022 0.000 0.190 110 E C 1.555 178.099 176.600 -0.093 0.000 0.985 110 E CA 1.003 57.352 56.400 -0.085 0.000 0.802 110 E CB 0.176 29.866 29.700 -0.018 0.000 0.762 110 E HN 0.209 nan 8.360 nan 0.000 0.448 111 K N 0.535 120.886 120.400 -0.081 0.000 2.418 111 K HA 0.018 4.351 4.320 0.022 0.000 0.195 111 K C 1.860 178.405 176.600 -0.090 0.000 1.035 111 K CA 0.727 56.985 56.287 -0.048 0.000 1.003 111 K CB 0.305 32.817 32.500 0.020 0.000 0.793 111 K HN 0.029 nan 8.250 nan 0.000 0.494 112 S N -0.312 115.240 115.700 -0.246 0.000 2.593 112 S HA 0.162 4.645 4.470 0.022 0.000 0.217 112 S C 1.663 176.151 174.600 -0.186 0.000 0.966 112 S CA 0.210 58.239 58.200 -0.284 0.000 0.914 112 S CB 0.392 63.113 63.200 -0.798 0.000 0.776 112 S HN 0.233 nan 8.310 nan 0.000 0.523 113 A N 1.380 124.113 122.820 -0.145 0.000 1.993 113 A HA 0.596 4.930 4.320 0.022 0.000 0.207 113 A C 1.661 179.216 177.584 -0.047 0.000 1.224 113 A CA 0.450 52.433 52.037 -0.089 0.000 0.749 113 A CB -0.661 18.288 19.000 -0.086 0.000 0.884 113 A HN 0.592 nan 8.150 nan 0.000 0.467 114 G N 0.231 109.007 108.800 -0.040 0.000 3.860 114 G HA2 0.596 4.570 3.960 0.022 0.000 0.269 114 G HA3 0.596 4.570 3.960 0.022 0.000 0.269 114 G C -0.189 174.707 174.900 -0.007 0.000 1.112 114 G CA 0.683 45.772 45.100 -0.019 0.000 1.674 114 G HN 1.150 nan 8.290 nan 0.000 0.628 115 A N -0.566 122.253 122.820 -0.003 0.000 2.569 115 A HA 0.739 5.073 4.320 0.022 0.000 0.292 115 A C 0.507 178.101 177.584 0.016 0.000 1.032 115 A CA 0.214 52.258 52.037 0.011 0.000 0.669 115 A CB 0.082 19.096 19.000 0.023 0.000 1.290 115 A HN 1.125 nan 8.150 nan 0.000 0.422 116 A N 0.170 123.004 122.820 0.023 0.000 1.878 116 A HA 0.654 4.987 4.320 0.022 0.000 0.213 116 A C 1.154 178.762 177.584 0.039 0.000 1.192 116 A CA 1.815 53.868 52.037 0.027 0.000 0.619 116 A CB -0.203 18.811 19.000 0.024 0.000 0.837 116 A HN 2.607 nan 8.150 nan 0.000 0.446 117 A N -1.009 121.840 122.820 0.049 0.000 2.402 117 A HA 0.699 5.033 4.320 0.022 0.000 0.291 117 A C -0.314 177.318 177.584 0.079 0.000 1.051 117 A CA 0.166 52.241 52.037 0.064 0.000 0.716 117 A CB 0.764 19.801 19.000 0.061 0.000 1.223 117 A HN 1.312 nan 8.150 nan 0.000 0.425 118 A N 1.493 124.370 122.820 0.095 0.000 2.311 118 A HA 0.891 5.224 4.320 0.022 0.000 0.334 118 A C 0.562 178.218 177.584 0.121 0.000 1.139 118 A CA -0.061 52.043 52.037 0.112 0.000 0.830 118 A CB 0.867 19.941 19.000 0.124 0.000 1.234 118 A HN 2.374 nan 8.150 nan 0.000 0.483 119 A N 0.260 123.154 122.820 0.122 0.000 2.511 119 A HA 0.470 4.803 4.320 0.022 0.000 0.242 119 A C 1.390 179.049 177.584 0.125 0.000 1.069 119 A CA 0.354 52.456 52.037 0.109 0.000 0.763 119 A CB -0.243 18.814 19.000 0.096 0.000 1.001 119 A HN 2.066 nan 8.150 nan 0.000 0.498 120 A N 2.536 125.417 122.820 0.102 0.000 2.178 120 A HA 0.093 4.426 4.320 0.022 0.000 0.218 120 A C 2.058 179.711 177.584 0.113 0.000 1.157 120 A CA 1.890 53.987 52.037 0.100 0.000 0.689 120 A CB -0.821 18.222 19.000 0.072 0.000 0.787 120 A HN 1.373 nan 8.150 nan 0.000 0.465 121 G N -0.693 108.181 108.800 0.123 0.000 2.443 121 G HA2 -0.040 3.933 3.960 0.022 0.000 0.219 121 G HA3 -0.040 3.933 3.960 0.022 0.000 0.219 121 G C 1.184 176.243 174.900 0.266 0.000 1.131 121 G CA 0.791 45.983 45.100 0.153 0.000 0.775 121 G HN 0.399 nan 8.290 nan 0.000 0.547 122 L N -0.222 121.162 121.223 0.268 0.000 2.551 122 L HA 0.237 4.590 4.340 0.022 0.000 0.228 122 L C 2.110 179.269 176.870 0.481 0.000 1.153 122 L CA 0.790 55.865 54.840 0.391 0.000 0.851 122 L CB 0.173 42.408 42.059 0.294 0.000 0.959 122 L HN 0.297 nan 8.230 nan 0.000 0.451 123 L N -2.283 119.091 121.223 0.251 0.000 2.781 123 L HA 0.175 4.528 4.340 0.022 0.000 0.245 123 L C 1.583 178.358 176.870 -0.158 0.000 1.118 123 L CA 0.912 55.736 54.840 -0.027 0.000 0.918 123 L CB -0.020 41.938 42.059 -0.169 0.000 1.246 123 L HN 0.209 nan 8.230 nan 0.000 0.526 124 T N -3.771 110.768 114.554 -0.026 0.000 3.129 124 T HA 0.092 4.455 4.350 0.022 0.000 0.267 124 T C 1.401 176.086 174.700 -0.024 0.000 1.018 124 T CA 0.339 62.401 62.100 -0.063 0.000 0.903 124 T CB -0.663 68.207 68.868 0.004 0.000 1.067 124 T HN 0.447 nan 8.240 nan 0.000 0.549 125 Y N 0.900 121.230 120.300 0.049 0.000 2.373 125 Y HA 0.336 4.899 4.550 0.021 0.000 0.293 125 Y C -1.206 174.745 175.900 0.086 0.000 1.129 125 Y CA -0.528 57.636 58.100 0.107 0.000 1.226 125 Y CB -1.789 36.796 38.460 0.209 0.000 1.000 125 Y HN 0.166 nan 8.280 nan 0.000 0.549 126 P HA -0.125 nan 4.420 nan 0.000 0.214 126 P C -1.186 176.025 177.300 -0.148 0.000 1.163 126 P CA 2.641 65.526 63.100 -0.358 0.000 0.889 126 P CB -1.081 30.380 31.700 -0.399 0.000 0.790 127 P HA -0.155 nan 4.420 nan 0.000 0.218 127 P C 1.563 178.800 177.300 -0.105 0.000 1.148 127 P CA 0.929 63.944 63.100 -0.142 0.000 0.822 127 P CB -0.405 31.204 31.700 -0.151 0.000 0.784 128 L N -1.149 120.057 121.223 -0.027 0.000 2.072 128 L HA -0.056 4.298 4.340 0.022 0.000 0.205 128 L C 2.265 179.163 176.870 0.047 0.000 1.079 128 L CA 1.788 56.617 54.840 -0.017 0.000 0.752 128 L CB -1.297 40.724 42.059 -0.064 0.000 0.906 128 L HN -0.094 nan 8.230 nan 0.000 0.436 129 M N -0.780 118.947 119.600 0.211 0.000 2.117 129 M HA -0.184 4.310 4.480 0.022 0.000 0.262 129 M C 2.142 178.407 176.300 -0.059 0.000 1.065 129 M CA 2.099 57.511 55.300 0.187 0.000 1.114 129 M CB -0.248 32.401 32.600 0.083 0.000 1.361 129 M HN 0.349 nan 8.290 nan 0.000 0.408 130 A N 0.433 123.178 122.820 -0.125 0.000 1.908 130 A HA -0.089 4.245 4.320 0.022 0.000 0.218 130 A C 2.328 179.701 177.584 -0.350 0.000 1.181 130 A CA 2.069 53.966 52.037 -0.233 0.000 0.627 130 A CB -1.187 17.669 19.000 -0.241 0.000 0.818 130 A HN 0.705 nan 8.150 nan 0.000 0.445 131 A N 0.111 122.738 122.820 -0.321 0.000 1.898 131 A HA -0.168 4.165 4.320 0.022 0.000 0.216 131 A C 1.745 179.019 177.584 -0.517 0.000 1.181 131 A CA 1.781 53.567 52.037 -0.418 0.000 0.620 131 A CB -0.602 18.210 19.000 -0.314 0.000 0.819 131 A HN 0.480 nan 8.150 nan 0.000 0.442 132 D N 0.325 120.488 120.400 -0.395 0.000 2.116 132 D HA -0.182 4.471 4.640 0.022 0.000 0.193 132 D C 1.869 177.628 176.300 -0.901 0.000 0.998 132 D CA 1.589 55.312 54.000 -0.462 0.000 0.836 132 D CB -0.395 40.348 40.800 -0.095 0.000 0.951 132 D HN 0.562 nan 8.370 nan 0.000 0.449 133 I N 0.604 120.703 120.570 -0.784 0.000 2.141 133 I HA -0.199 3.985 4.170 0.022 0.000 0.236 133 I C 2.495 178.318 176.117 -0.490 0.000 1.071 133 I CA 0.634 61.505 61.300 -0.716 0.000 1.345 133 I CB -0.331 37.433 38.000 -0.393 0.000 1.066 133 I HN -0.062 nan 8.210 nan 0.000 0.406 134 L N 0.516 121.446 121.223 -0.489 0.000 2.187 134 L HA -0.225 4.128 4.340 0.022 0.000 0.213 134 L C 2.515 179.166 176.870 -0.366 0.000 1.100 134 L CA 1.170 55.720 54.840 -0.484 0.000 0.765 134 L CB -0.727 40.748 42.059 -0.973 0.000 0.904 134 L HN 0.348 nan 8.230 nan 0.000 0.437 135 L N -1.233 119.664 121.223 -0.542 0.000 2.265 135 L HA -0.208 4.146 4.340 0.022 0.000 0.215 135 L C 1.417 177.843 176.870 -0.740 0.000 1.117 135 L CA 1.167 55.614 54.840 -0.654 0.000 0.782 135 L CB -0.209 41.244 42.059 -1.009 0.000 0.914 135 L HN 0.272 nan 8.230 nan 0.000 0.441 136 Y N -1.371 118.771 120.300 -0.264 0.000 2.607 136 Y HA 0.164 4.727 4.550 0.022 0.000 0.266 136 Y C 0.775 176.607 175.900 -0.113 0.000 1.178 136 Y CA -0.766 57.179 58.100 -0.259 0.000 1.226 136 Y CB -0.519 37.624 38.460 -0.528 0.000 1.144 136 Y HN 0.119 nan 8.280 nan 0.000 0.528 137 N N -0.430 118.279 118.700 0.015 0.000 2.681 137 N HA -0.208 4.546 4.740 0.022 0.000 0.250 137 N C 0.107 175.661 175.510 0.074 0.000 1.133 137 N CA 1.160 54.243 53.050 0.054 0.000 0.732 137 N CB -1.185 37.341 38.487 0.065 0.000 1.107 137 N HN 0.449 nan 8.380 nan 0.000 0.559 138 T N -2.945 111.652 114.554 0.072 0.000 2.946 138 T HA -0.029 4.335 4.350 0.022 0.000 0.312 138 T C 0.779 175.513 174.700 0.058 0.000 1.066 138 T CA 0.324 62.483 62.100 0.099 0.000 1.138 138 T CB 0.813 69.758 68.868 0.128 0.000 1.014 138 T HN 0.093 nan 8.240 nan 0.000 0.544 139 D N 2.133 122.568 120.400 0.059 0.000 2.431 139 D HA 0.197 4.850 4.640 0.022 0.000 0.235 139 D C 0.563 176.870 176.300 0.011 0.000 0.980 139 D CA 0.582 54.603 54.000 0.037 0.000 0.912 139 D CB 0.500 41.328 40.800 0.047 0.000 1.056 139 D HN 0.563 nan 8.370 nan 0.000 0.494 140 I N 1.520 122.084 120.570 -0.011 0.000 2.433 140 I HA 0.208 4.392 4.170 0.022 0.000 0.292 140 I C -0.757 175.356 176.117 -0.007 0.000 1.001 140 I CA -0.721 60.558 61.300 -0.035 0.000 1.119 140 I CB 2.886 40.811 38.000 -0.124 0.000 1.289 140 I HN -0.360 nan 8.210 nan 0.000 0.438 141 V N 7.526 127.450 119.914 0.017 0.000 2.325 141 V HA 0.289 4.423 4.120 0.022 0.000 0.280 141 V C -2.220 173.908 176.094 0.056 0.000 1.016 141 V CA -1.629 60.702 62.300 0.051 0.000 0.818 141 V CB 1.366 33.225 31.823 0.061 0.000 1.019 141 V HN 0.565 nan 8.190 nan 0.000 0.434 142 P HA 0.180 nan 4.420 nan 0.000 0.269 142 P C -0.495 176.879 177.300 0.124 0.000 1.263 142 P CA 0.403 63.577 63.100 0.123 0.000 0.813 142 P CB 1.191 33.044 31.700 0.256 0.000 0.868 143 V N 1.372 121.342 119.914 0.093 0.000 3.102 143 V HA 0.915 5.049 4.120 0.022 0.000 0.312 143 V C 0.207 176.344 176.094 0.071 0.000 1.135 143 V CA -1.030 61.323 62.300 0.088 0.000 1.022 143 V CB 1.690 33.563 31.823 0.083 0.000 1.056 143 V HN 0.489 nan 8.190 nan 0.000 0.436 144 G N 0.484 109.325 108.800 0.068 0.000 2.537 144 G HA2 0.479 4.452 3.960 0.022 0.000 0.273 144 G HA3 0.479 4.452 3.960 0.022 0.000 0.273 144 G C 0.172 175.098 174.900 0.043 0.000 1.189 144 G CA -0.043 45.088 45.100 0.051 0.000 0.881 144 G HN 0.962 nan 8.290 nan 0.000 0.535 145 E N 0.199 120.418 120.200 0.031 0.000 2.267 145 E HA -0.115 4.248 4.350 0.022 0.000 0.197 145 E C 1.846 178.455 176.600 0.017 0.000 0.998 145 E CA 1.403 57.816 56.400 0.023 0.000 0.830 145 E CB 0.104 29.815 29.700 0.017 0.000 0.751 145 E HN 0.675 nan 8.360 nan 0.000 0.491 146 D N 0.162 120.575 120.400 0.022 0.000 2.363 146 D HA -0.133 4.520 4.640 0.022 0.000 0.220 146 D C 1.213 177.524 176.300 0.019 0.000 0.994 146 D CA 0.549 54.558 54.000 0.016 0.000 0.890 146 D CB 0.053 40.868 40.800 0.026 0.000 0.906 146 D HN 0.209 nan 8.370 nan 0.000 0.530 147 Q N -0.184 119.646 119.800 0.050 0.000 2.246 147 Q HA 0.064 4.417 4.340 0.022 0.000 0.222 147 Q C 1.617 177.660 176.000 0.072 0.000 0.851 147 Q CA -0.102 55.767 55.803 0.110 0.000 0.945 147 Q CB 0.750 29.588 28.738 0.166 0.000 1.122 147 Q HN 0.081 nan 8.270 nan 0.000 0.508 148 K N 2.223 122.642 120.400 0.031 0.000 2.059 148 K HA -0.246 4.087 4.320 0.022 0.000 0.212 148 K C 1.900 178.504 176.600 0.007 0.000 1.050 148 K CA 1.837 58.138 56.287 0.024 0.000 0.927 148 K CB -0.160 32.347 32.500 0.012 0.000 0.714 148 K HN 0.112 nan 8.250 nan 0.000 0.447 149 Q N -0.882 118.890 119.800 -0.048 0.000 2.197 149 Q HA -0.251 4.103 4.340 0.022 0.000 0.207 149 Q C 1.714 177.678 176.000 -0.059 0.000 0.984 149 Q CA 1.715 57.468 55.803 -0.084 0.000 0.869 149 Q CB -0.126 28.516 28.738 -0.159 0.000 0.906 149 Q HN 0.576 nan 8.270 nan 0.000 0.426 150 H N -0.128 118.957 119.070 0.025 0.000 2.363 150 H HA -0.072 4.497 4.556 0.022 0.000 0.301 150 H C 2.096 177.420 175.328 -0.006 0.000 1.074 150 H CA 1.098 57.157 56.048 0.019 0.000 1.354 150 H CB 0.037 29.828 29.762 0.049 0.000 1.397 150 H HN 0.266 nan 8.280 nan 0.000 0.516 151 I N 1.213 121.859 120.570 0.126 0.000 2.454 151 I HA -0.165 4.018 4.170 0.022 0.000 0.254 151 I C 2.130 178.261 176.117 0.023 0.000 1.156 151 I CA 0.847 62.178 61.300 0.053 0.000 1.433 151 I CB -0.652 37.373 38.000 0.042 0.000 1.082 151 I HN 0.190 nan 8.210 nan 0.000 0.432 152 E N 0.660 120.875 120.200 0.026 0.000 2.031 152 E HA -0.226 4.137 4.350 0.022 0.000 0.193 152 E C 2.225 178.828 176.600 0.004 0.000 0.994 152 E CA 1.004 57.410 56.400 0.011 0.000 0.800 152 E CB -0.578 29.125 29.700 0.006 0.000 0.752 152 E HN 0.334 nan 8.360 nan 0.000 0.447 153 L N 1.149 122.378 121.223 0.011 0.000 2.012 153 L HA -0.171 4.182 4.340 0.022 0.000 0.210 153 L C 2.578 179.423 176.870 -0.042 0.000 1.073 153 L CA 2.556 57.392 54.840 -0.007 0.000 0.748 153 L CB -1.130 40.933 42.059 0.006 0.000 0.891 153 L HN 0.213 nan 8.230 nan 0.000 0.431 154 T N -1.659 112.864 114.554 -0.052 0.000 2.881 154 T HA -0.206 4.157 4.350 0.022 0.000 0.270 154 T C 2.052 176.686 174.700 -0.111 0.000 1.068 154 T CA 1.492 63.524 62.100 -0.114 0.000 1.131 154 T CB -0.225 68.565 68.868 -0.130 0.000 0.871 154 T HN 0.450 nan 8.240 nan 0.000 0.479 155 R N 0.409 120.873 120.500 -0.059 0.000 2.062 155 R HA -0.007 4.346 4.340 0.022 0.000 0.229 155 R C 2.412 178.698 176.300 -0.023 0.000 1.128 155 R CA 1.654 57.732 56.100 -0.038 0.000 0.960 155 R CB -0.268 30.024 30.300 -0.012 0.000 0.855 155 R HN 0.436 nan 8.270 nan 0.000 0.432 156 D N 0.994 121.385 120.400 -0.016 0.000 2.092 156 D HA -0.185 4.468 4.640 0.022 0.000 0.193 156 D C 2.033 178.331 176.300 -0.002 0.000 0.994 156 D CA 1.172 55.173 54.000 0.001 0.000 0.828 156 D CB -0.323 40.480 40.800 0.005 0.000 0.963 156 D HN 0.141 nan 8.370 nan 0.000 0.450 157 L N 0.789 121.986 121.223 -0.044 0.000 2.013 157 L HA -0.260 4.094 4.340 0.022 0.000 0.212 157 L C 2.612 179.485 176.870 0.005 0.000 1.073 157 L CA 1.458 56.264 54.840 -0.056 0.000 0.753 157 L CB -0.522 41.451 42.059 -0.143 0.000 0.890 157 L HN -0.001 nan 8.230 nan 0.000 0.432 158 A N -0.275 122.511 122.820 -0.057 0.000 1.851 158 A HA -0.307 4.027 4.320 0.022 0.000 0.216 158 A C 2.228 179.942 177.584 0.215 0.000 1.195 158 A CA 2.147 54.209 52.037 0.043 0.000 0.622 158 A CB -0.736 18.239 19.000 -0.040 0.000 0.831 158 A HN 0.470 nan 8.150 nan 0.000 0.444 159 E N -0.840 119.432 120.200 0.120 0.000 2.085 159 E HA -0.251 4.112 4.350 0.022 0.000 0.194 159 E C 2.319 178.995 176.600 0.127 0.000 0.994 159 E CA 1.369 57.839 56.400 0.116 0.000 0.801 159 E CB -0.119 29.621 29.700 0.066 0.000 0.743 159 E HN 0.574 nan 8.360 nan 0.000 0.453 160 R N -0.462 120.108 120.500 0.116 0.000 2.081 160 R HA -0.168 4.186 4.340 0.022 0.000 0.235 160 R C 2.223 178.611 176.300 0.147 0.000 1.131 160 R CA 1.480 57.636 56.100 0.094 0.000 0.960 160 R CB -0.374 29.960 30.300 0.056 0.000 0.856 160 R HN 0.224 nan 8.270 nan 0.000 0.436 161 F N 1.832 121.858 119.950 0.125 0.000 2.186 161 F HA -0.134 4.406 4.527 0.022 0.000 0.299 161 F C 1.817 177.740 175.800 0.206 0.000 1.090 161 F CA 1.411 59.553 58.000 0.236 0.000 1.307 161 F CB -0.178 39.020 39.000 0.330 0.000 1.019 161 F HN 0.083 nan 8.300 nan 0.000 0.489 162 N N 0.732 119.647 118.700 0.359 0.000 2.142 162 N HA -0.148 4.606 4.740 0.022 0.000 0.186 162 N C 1.768 177.307 175.510 0.050 0.000 1.023 162 N CA 1.424 54.593 53.050 0.199 0.000 0.852 162 N CB -0.305 38.286 38.487 0.174 0.000 0.998 162 N HN 0.388 nan 8.380 nan 0.000 0.424 163 K N 0.738 121.152 120.400 0.023 0.000 2.031 163 K HA -0.012 4.321 4.320 0.022 0.000 0.205 163 K C 2.173 178.696 176.600 -0.129 0.000 1.049 163 K CA 0.560 56.824 56.287 -0.038 0.000 0.939 163 K CB -0.045 32.441 32.500 -0.024 0.000 0.717 163 K HN 0.091 nan 8.250 nan 0.000 0.438 164 R N 0.135 120.514 120.500 -0.202 0.000 2.073 164 R HA -0.140 4.213 4.340 0.022 0.000 0.234 164 R C 1.299 177.195 176.300 -0.673 0.000 1.134 164 R CA 1.709 57.535 56.100 -0.456 0.000 0.952 164 R CB 0.027 29.982 30.300 -0.574 0.000 0.850 164 R HN 0.272 nan 8.270 nan 0.000 0.433 165 Y N -1.380 118.687 120.300 -0.387 0.000 2.481 165 Y HA 0.359 4.922 4.550 0.022 0.000 0.247 165 Y C 0.502 176.267 175.900 -0.226 0.000 1.151 165 Y CA 0.278 58.148 58.100 -0.382 0.000 1.238 165 Y CB 1.481 39.524 38.460 -0.696 0.000 1.179 165 Y HN 0.286 nan 8.280 nan 0.000 0.524 166 G N 1.312 110.083 108.800 -0.047 0.000 2.770 166 G HA2 -0.176 3.798 3.960 0.022 0.000 0.686 166 G HA3 -0.176 3.798 3.960 0.022 0.000 0.686 166 G C -0.899 174.017 174.900 0.027 0.000 1.180 166 G CA -1.033 44.060 45.100 -0.011 0.000 0.767 166 G HN 0.173 nan 8.290 nan 0.000 0.646 167 E N 0.502 120.715 120.200 0.022 0.000 2.694 167 E HA 0.274 4.638 4.350 0.022 0.000 0.250 167 E C 1.041 177.638 176.600 -0.005 0.000 0.963 167 E CA 0.837 57.255 56.400 0.029 0.000 0.949 167 E CB 0.222 29.933 29.700 0.019 0.000 0.911 167 E HN 0.656 nan 8.360 nan 0.000 0.500 168 L N 4.339 125.540 121.223 -0.037 0.000 2.406 168 L HA 0.225 4.578 4.340 0.022 0.000 0.228 168 L C -0.415 176.310 176.870 -0.241 0.000 1.081 168 L CA -0.240 54.483 54.840 -0.196 0.000 1.089 168 L CB 0.313 42.161 42.059 -0.353 0.000 2.191 168 L HN 0.442 nan 8.230 nan 0.000 0.520 169 F N 1.211 121.158 119.950 -0.004 0.000 2.371 169 F HA 0.329 4.869 4.527 0.022 0.000 0.329 169 F C 0.620 176.400 175.800 -0.032 0.000 1.107 169 F CA -0.297 57.662 58.000 -0.068 0.000 1.137 169 F CB 1.112 40.044 39.000 -0.113 0.000 1.214 169 F HN -0.204 nan 8.300 nan 0.000 0.536 170 T N 3.999 118.664 114.554 0.185 0.000 2.743 170 T HA 0.384 4.747 4.350 0.022 0.000 0.292 170 T C -0.045 174.693 174.700 0.063 0.000 0.972 170 T CA -0.451 61.706 62.100 0.095 0.000 0.967 170 T CB 0.121 69.030 68.868 0.068 0.000 0.926 170 T HN 0.137 nan 8.240 nan 0.000 0.459 171 I N 7.708 128.313 120.570 0.057 0.000 2.769 171 I HA 0.095 4.278 4.170 0.022 0.000 0.285 171 I C -1.265 174.861 176.117 0.014 0.000 1.173 171 I CA -1.605 59.712 61.300 0.029 0.000 1.389 171 I CB -0.371 37.649 38.000 0.033 0.000 1.404 171 I HN 0.412 nan 8.210 nan 0.000 0.544 172 P HA 0.161 nan 4.420 nan 0.000 0.274 172 P C -0.702 176.599 177.300 0.002 0.000 1.256 172 P CA -0.560 62.536 63.100 -0.007 0.000 0.795 172 P CB 1.080 32.760 31.700 -0.033 0.000 1.038 173 E N -0.137 120.067 120.200 0.007 0.000 2.256 173 E HA 0.542 4.905 4.350 0.022 0.000 0.268 173 E C -1.268 175.339 176.600 0.013 0.000 0.877 173 E CA -1.092 55.314 56.400 0.011 0.000 0.757 173 E CB 1.610 31.317 29.700 0.013 0.000 1.183 173 E HN 0.458 nan 8.360 nan 0.000 0.418 174 A N 5.216 128.046 122.820 0.018 0.000 2.343 174 A HA 0.315 4.648 4.320 0.022 0.000 0.305 174 A C -0.122 177.477 177.584 0.025 0.000 1.308 174 A CA -0.377 51.676 52.037 0.026 0.000 0.949 174 A CB 0.178 19.197 19.000 0.032 0.000 1.148 174 A HN 0.612 nan 8.150 nan 0.000 0.545 175 R N 3.049 123.563 120.500 0.024 0.000 2.346 175 R HA 0.530 4.883 4.340 0.022 0.000 0.311 175 R C -0.988 175.332 176.300 0.034 0.000 0.983 175 R CA -0.573 55.540 56.100 0.022 0.000 0.880 175 R CB 0.661 30.965 30.300 0.006 0.000 1.100 175 R HN 0.630 nan 8.270 nan 0.000 0.453 176 I N 5.821 126.408 120.570 0.029 0.000 2.713 176 I HA 0.285 4.469 4.170 0.022 0.000 0.300 176 I C -1.544 174.586 176.117 0.021 0.000 1.009 176 I CA -2.177 59.140 61.300 0.029 0.000 1.305 176 I CB 1.084 39.099 38.000 0.024 0.000 1.430 176 I HN 0.649 nan 8.210 nan 0.000 0.546 177 P HA 0.021 nan 4.420 nan 0.000 0.270 177 P C -1.088 176.205 177.300 -0.012 0.000 1.227 177 P CA -0.448 62.642 63.100 -0.016 0.000 0.788 177 P CB 0.314 31.995 31.700 -0.032 0.000 0.926 178 K N 0.656 121.041 120.400 -0.024 0.000 2.453 178 K HA 0.124 4.457 4.320 0.022 0.000 0.280 178 K C -0.373 176.223 176.600 -0.007 0.000 1.045 178 K CA 0.245 56.525 56.287 -0.012 0.000 1.059 178 K CB -0.550 31.938 32.500 -0.020 0.000 0.901 178 K HN 0.152 nan 8.250 nan 0.000 0.475 179 V N 3.307 123.223 119.914 0.003 0.000 2.555 179 V HA 0.454 4.588 4.120 0.022 0.000 0.286 179 V C 1.457 177.557 176.094 0.011 0.000 1.044 179 V CA 1.028 63.333 62.300 0.009 0.000 1.026 179 V CB 0.574 32.404 31.823 0.013 0.000 0.981 179 V HN 1.024 nan 8.190 nan 0.000 0.480 180 G N 4.105 112.917 108.800 0.020 0.000 3.246 180 G HA2 -0.096 3.877 3.960 0.022 0.000 0.196 180 G HA3 -0.096 3.877 3.960 0.022 0.000 0.196 180 G C 0.956 175.883 174.900 0.045 0.000 2.019 180 G CA 0.033 45.151 45.100 0.031 0.000 1.385 180 G HN 1.319 nan 8.290 nan 0.000 0.484 181 A N 1.174 124.013 122.820 0.031 0.000 2.121 181 A HA 0.291 4.624 4.320 0.022 0.000 0.204 181 A C 1.232 178.835 177.584 0.033 0.000 1.365 181 A CA 0.802 52.860 52.037 0.035 0.000 1.070 181 A CB -0.551 18.458 19.000 0.014 0.000 0.756 181 A HN 0.289 nan 8.150 nan 0.000 0.521 182 R N 1.392 121.915 120.500 0.038 0.000 2.459 182 R HA 0.075 4.428 4.340 0.022 0.000 0.301 182 R C -0.308 176.016 176.300 0.040 0.000 1.286 182 R CA -0.139 55.981 56.100 0.033 0.000 1.046 182 R CB -0.348 29.972 30.300 0.033 0.000 1.071 182 R HN 0.280 nan 8.270 nan 0.000 0.512 183 I N 5.407 126.000 120.570 0.038 0.000 2.581 183 I HA -0.020 4.163 4.170 0.022 0.000 0.285 183 I C 1.119 177.257 176.117 0.036 0.000 1.129 183 I CA 0.224 61.549 61.300 0.042 0.000 1.397 183 I CB 0.039 38.066 38.000 0.045 0.000 1.399 183 I HN 0.239 nan 8.210 nan 0.000 0.537 184 M N 3.713 123.330 119.600 0.029 0.000 2.159 184 M HA 0.172 4.666 4.480 0.022 0.000 0.293 184 M C 0.798 177.114 176.300 0.026 0.000 1.186 184 M CA -0.377 54.937 55.300 0.023 0.000 1.073 184 M CB 0.266 32.871 32.600 0.008 0.000 1.419 184 M HN 0.562 nan 8.290 nan 0.000 0.490 185 S N 0.031 115.747 115.700 0.026 0.000 2.572 185 S HA 0.176 4.660 4.470 0.022 0.000 0.279 185 S C 1.188 175.793 174.600 0.009 0.000 1.341 185 S CA -0.460 57.759 58.200 0.032 0.000 1.043 185 S CB 0.244 63.463 63.200 0.032 0.000 0.887 185 S HN 0.577 nan 8.310 nan 0.000 0.516 186 L N 4.178 125.403 121.223 0.002 0.000 2.376 186 L HA -0.003 4.350 4.340 0.022 0.000 0.219 186 L C 1.838 178.690 176.870 -0.030 0.000 1.133 186 L CA 0.683 55.510 54.840 -0.022 0.000 0.816 186 L CB -0.368 41.668 42.059 -0.039 0.000 0.933 186 L HN 0.787 nan 8.230 nan 0.000 0.449 187 V N -5.856 114.044 119.914 -0.024 0.000 3.621 187 V HA 0.241 4.375 4.120 0.022 0.000 0.263 187 V C 0.220 176.304 176.094 -0.016 0.000 1.272 187 V CA 0.028 62.313 62.300 -0.025 0.000 1.080 187 V CB 0.508 32.315 31.823 -0.027 0.000 0.816 187 V HN 0.137 nan 8.190 nan 0.000 0.451 188 D N 0.580 120.974 120.400 -0.009 0.000 2.346 188 D HA 0.414 5.067 4.640 0.022 0.000 0.255 188 D C -2.296 174.000 176.300 -0.008 0.000 1.276 188 D CA -1.774 52.222 54.000 -0.006 0.000 0.941 188 D CB 2.118 42.919 40.800 0.002 0.000 1.199 188 D HN 0.043 nan 8.370 nan 0.000 0.537 189 P HA -0.135 nan 4.420 nan 0.000 0.218 189 P C 1.318 178.607 177.300 -0.017 0.000 1.146 189 P CA 1.447 64.532 63.100 -0.025 0.000 0.813 189 P CB 0.286 31.960 31.700 -0.042 0.000 0.778 190 T N -4.568 109.979 114.554 -0.011 0.000 2.937 190 T HA 0.001 4.365 4.350 0.022 0.000 0.260 190 T C 0.956 175.657 174.700 0.003 0.000 1.051 190 T CA 0.344 62.441 62.100 -0.005 0.000 1.141 190 T CB -0.330 68.535 68.868 -0.004 0.000 0.879 190 T HN 0.002 nan 8.240 nan 0.000 0.459 191 K N 1.830 122.233 120.400 0.006 0.000 2.154 191 K HA 0.266 4.600 4.320 0.022 0.000 0.264 191 K C 0.034 176.645 176.600 0.019 0.000 1.008 191 K CA -0.684 55.611 56.287 0.013 0.000 0.937 191 K CB 0.801 33.311 32.500 0.016 0.000 1.002 191 K HN 0.250 nan 8.250 nan 0.000 0.469 192 K N 3.388 123.801 120.400 0.022 0.000 2.154 192 K HA 0.089 4.423 4.320 0.022 0.000 0.264 192 K C -0.199 176.424 176.600 0.038 0.000 1.008 192 K CA -0.431 55.872 56.287 0.027 0.000 0.937 192 K CB 0.906 33.420 32.500 0.023 0.000 1.002 192 K HN 0.617 nan 8.250 nan 0.000 0.469 193 M N 3.596 123.222 119.600 0.043 0.000 2.350 193 M HA 0.020 4.513 4.480 0.022 0.000 0.338 193 M C -0.799 175.526 176.300 0.042 0.000 1.559 193 M CA 0.388 55.727 55.300 0.065 0.000 1.217 193 M CB 0.354 32.997 32.600 0.071 0.000 1.808 193 M HN 0.576 nan 8.290 nan 0.000 0.458 194 S N 3.336 119.061 115.700 0.042 0.000 2.501 194 S HA 0.398 4.881 4.470 0.022 0.000 0.301 194 S C 0.659 175.164 174.600 -0.158 0.000 1.096 194 S CA -0.883 57.302 58.200 -0.025 0.000 1.063 194 S CB 1.316 64.513 63.200 -0.004 0.000 1.042 194 S HN 0.806 nan 8.310 nan 0.000 0.494 195 K N 1.917 122.175 120.400 -0.237 0.000 2.209 195 K HA -0.010 4.323 4.320 0.022 0.000 0.204 195 K C 1.393 177.754 176.600 -0.398 0.000 1.048 195 K CA 1.284 57.301 56.287 -0.450 0.000 0.940 195 K CB -0.263 32.086 32.500 -0.252 0.000 0.729 195 K HN 0.529 nan 8.250 nan 0.000 0.451 196 S N 0.295 115.893 115.700 -0.170 0.000 2.552 196 S HA 0.090 4.574 4.470 0.022 0.000 0.246 196 S C -0.219 174.393 174.600 0.021 0.000 1.019 196 S CA -0.877 57.286 58.200 -0.063 0.000 1.045 196 S CB -0.274 62.906 63.200 -0.034 0.000 0.784 196 S HN 0.130 nan 8.310 nan 0.000 0.453 197 D N 2.292 122.745 120.400 0.089 0.000 2.350 197 D HA 0.231 4.885 4.640 0.022 0.000 0.249 197 D C -1.740 174.668 176.300 0.179 0.000 1.119 197 D CA -1.686 52.410 54.000 0.160 0.000 0.886 197 D CB 1.701 42.652 40.800 0.252 0.000 1.195 197 D HN 0.042 nan 8.370 nan 0.000 0.437 198 P HA -0.020 nan 4.420 nan 0.000 0.228 198 P C -0.326 177.009 177.300 0.060 0.000 1.151 198 P CA 0.703 63.846 63.100 0.071 0.000 0.770 198 P CB 0.169 31.894 31.700 0.041 0.000 0.786 199 N N -0.440 118.295 118.700 0.060 0.000 2.524 199 N HA 0.149 4.902 4.740 0.022 0.000 0.261 199 N C -1.847 173.581 175.510 -0.136 0.000 0.998 199 N CA -2.153 50.887 53.050 -0.018 0.000 0.915 199 N CB 1.459 39.929 38.487 -0.027 0.000 1.187 199 N HN -0.136 nan 8.380 nan 0.000 0.507 200 P HA -0.141 nan 4.420 nan 0.000 0.228 200 P C 0.313 177.201 177.300 -0.687 0.000 1.151 200 P CA 0.941 63.663 63.100 -0.629 0.000 0.770 200 P CB 0.315 31.857 31.700 -0.264 0.000 0.786 201 K N -0.361 119.824 120.400 -0.358 0.000 2.459 201 K HA 0.163 4.497 4.320 0.022 0.000 0.193 201 K C 1.842 178.307 176.600 -0.225 0.000 1.030 201 K CA 0.594 56.733 56.287 -0.247 0.000 1.026 201 K CB -0.137 32.279 32.500 -0.139 0.000 0.809 201 K HN 0.103 nan 8.250 nan 0.000 0.504 202 A N 0.813 123.479 122.820 -0.256 0.000 2.178 202 A HA 0.025 4.359 4.320 0.022 0.000 0.211 202 A C 0.458 178.030 177.584 -0.020 0.000 1.157 202 A CA 0.348 52.330 52.037 -0.092 0.000 0.780 202 A CB -0.181 18.827 19.000 0.014 0.000 0.828 202 A HN 0.330 nan 8.150 nan 0.000 0.476 203 Y N -3.436 116.854 120.300 -0.017 0.000 2.615 203 Y HA 0.784 5.347 4.550 0.022 0.000 0.341 203 Y C -1.045 174.839 175.900 -0.027 0.000 1.089 203 Y CA -2.408 55.681 58.100 -0.019 0.000 1.049 203 Y CB 0.777 39.230 38.460 -0.012 0.000 1.296 203 Y HN -0.110 nan 8.280 nan 0.000 0.470 204 I N 2.172 122.866 120.570 0.207 0.000 2.436 204 I HA 0.385 4.569 4.170 0.022 0.000 0.289 204 I C -0.644 175.556 176.117 0.137 0.000 1.010 204 I CA -0.720 60.643 61.300 0.105 0.000 1.098 204 I CB 2.338 40.345 38.000 0.011 0.000 1.266 204 I HN 0.737 nan 8.210 nan 0.000 0.434 205 T N 6.043 120.666 114.554 0.115 0.000 2.909 205 T HA 0.325 4.689 4.350 0.022 0.000 0.286 205 T C 1.471 176.144 174.700 -0.045 0.000 1.002 205 T CA -0.570 61.557 62.100 0.046 0.000 1.074 205 T CB 1.469 70.368 68.868 0.052 0.000 0.984 205 T HN 0.424 nan 8.240 nan 0.000 0.495 206 L N 1.795 122.965 121.223 -0.089 0.000 2.353 206 L HA -0.016 4.337 4.340 0.022 0.000 0.220 206 L C 1.666 178.434 176.870 -0.170 0.000 1.133 206 L CA 1.147 55.897 54.840 -0.151 0.000 0.798 206 L CB -0.432 41.529 42.059 -0.163 0.000 0.922 206 L HN 0.597 nan 8.230 nan 0.000 0.445 207 L N -1.681 119.445 121.223 -0.162 0.000 2.616 207 L HA 0.140 4.493 4.340 0.022 0.000 0.229 207 L C 0.034 176.857 176.870 -0.079 0.000 1.110 207 L CA -0.392 54.342 54.840 -0.176 0.000 0.884 207 L CB -0.060 41.841 42.059 -0.264 0.000 1.115 207 L HN 0.049 nan 8.230 nan 0.000 0.481 208 D N 2.347 122.716 120.400 -0.052 0.000 2.533 208 D HA 0.037 4.690 4.640 0.022 0.000 0.236 208 D C -0.029 176.253 176.300 -0.030 0.000 1.137 208 D CA 0.376 54.359 54.000 -0.028 0.000 0.867 208 D CB 0.749 41.534 40.800 -0.025 0.000 1.170 208 D HN 0.232 nan 8.370 nan 0.000 0.474 209 D N 0.128 120.518 120.400 -0.016 0.000 2.358 209 D HA 0.307 4.960 4.640 0.022 0.000 0.244 209 D C 1.033 177.318 176.300 -0.025 0.000 1.163 209 D CA -0.628 53.364 54.000 -0.013 0.000 0.945 209 D CB 0.613 41.413 40.800 -0.001 0.000 1.152 209 D HN 0.197 nan 8.370 nan 0.000 0.451 210 A N 1.128 123.933 122.820 -0.025 0.000 1.903 210 A HA -0.344 3.989 4.320 0.022 0.000 0.219 210 A C 1.997 179.562 177.584 -0.032 0.000 1.191 210 A CA 2.406 54.423 52.037 -0.032 0.000 0.638 210 A CB -1.002 17.982 19.000 -0.028 0.000 0.823 210 A HN 0.735 nan 8.150 nan 0.000 0.451 211 K N -1.313 119.072 120.400 -0.025 0.000 2.063 211 K HA -0.149 4.184 4.320 0.022 0.000 0.208 211 K C 2.021 178.603 176.600 -0.030 0.000 1.048 211 K CA 1.951 58.223 56.287 -0.024 0.000 0.928 211 K CB -0.283 32.206 32.500 -0.018 0.000 0.713 211 K HN 0.528 nan 8.250 nan 0.000 0.442 212 T N 1.160 115.694 114.554 -0.032 0.000 2.812 212 T HA -0.026 4.337 4.350 0.022 0.000 0.264 212 T C 1.807 176.476 174.700 -0.051 0.000 1.042 212 T CA 1.235 63.311 62.100 -0.041 0.000 1.140 212 T CB -0.119 68.727 68.868 -0.038 0.000 0.870 212 T HN 0.170 nan 8.240 nan 0.000 0.445 213 I N 1.034 121.573 120.570 -0.051 0.000 2.264 213 I HA -0.182 4.001 4.170 0.022 0.000 0.248 213 I C 2.685 178.763 176.117 -0.065 0.000 1.111 213 I CA 1.391 62.654 61.300 -0.062 0.000 1.382 213 I CB -0.305 37.655 38.000 -0.067 0.000 1.060 213 I HN 0.317 nan 8.210 nan 0.000 0.418 214 E N 0.869 121.036 120.200 -0.056 0.000 2.107 214 E HA -0.208 4.156 4.350 0.022 0.000 0.191 214 E C 2.237 178.809 176.600 -0.046 0.000 0.982 214 E CA 0.758 57.127 56.400 -0.052 0.000 0.809 214 E CB 0.174 29.850 29.700 -0.040 0.000 0.756 214 E HN 0.117 nan 8.360 nan 0.000 0.459 215 K N 1.062 121.435 120.400 -0.044 0.000 2.057 215 K HA -0.118 4.216 4.320 0.022 0.000 0.206 215 K C 1.841 178.410 176.600 -0.052 0.000 1.050 215 K CA 1.251 57.513 56.287 -0.042 0.000 0.935 215 K CB 0.039 32.514 32.500 -0.041 0.000 0.715 215 K HN 0.043 nan 8.250 nan 0.000 0.439 216 K N 0.315 120.676 120.400 -0.065 0.000 2.057 216 K HA -0.013 4.320 4.320 0.022 0.000 0.206 216 K C 2.073 178.630 176.600 -0.070 0.000 1.050 216 K CA 0.824 57.064 56.287 -0.079 0.000 0.935 216 K CB -0.029 32.413 32.500 -0.097 0.000 0.715 216 K HN 0.058 nan 8.250 nan 0.000 0.439 217 I N 1.638 122.166 120.570 -0.070 0.000 2.394 217 I HA -0.202 3.981 4.170 0.022 0.000 0.251 217 I C 2.175 178.256 176.117 -0.060 0.000 1.136 217 I CA 1.339 62.593 61.300 -0.076 0.000 1.425 217 I CB -0.596 37.344 38.000 -0.099 0.000 1.079 217 I HN 0.176 nan 8.210 nan 0.000 0.425 218 K N 0.564 120.936 120.400 -0.046 0.000 2.365 218 K HA -0.045 4.288 4.320 0.022 0.000 0.199 218 K C 1.781 178.369 176.600 -0.019 0.000 1.045 218 K CA 0.849 57.121 56.287 -0.024 0.000 0.962 218 K CB 0.275 32.764 32.500 -0.017 0.000 0.759 218 K HN 0.147 nan 8.250 nan 0.000 0.469 219 S N 0.442 116.123 115.700 -0.032 0.000 2.517 219 S HA 0.187 4.671 4.470 0.022 0.000 0.214 219 S C 0.269 174.849 174.600 -0.034 0.000 0.991 219 S CA -0.024 58.158 58.200 -0.030 0.000 0.906 219 S CB 0.572 63.749 63.200 -0.039 0.000 0.789 219 S HN 0.390 nan 8.310 nan 0.000 0.513 220 A N 2.853 125.647 122.820 -0.043 0.000 2.591 220 A HA 0.257 4.590 4.320 0.022 0.000 0.244 220 A C 0.715 178.270 177.584 -0.048 0.000 1.031 220 A CA -0.161 51.847 52.037 -0.048 0.000 0.767 220 A CB -0.397 18.570 19.000 -0.054 0.000 0.942 220 A HN 0.493 nan 8.150 nan 0.000 0.514 221 V N 2.485 122.371 119.914 -0.048 0.000 2.740 221 V HA 0.574 4.707 4.120 0.022 0.000 0.303 221 V C 0.648 176.692 176.094 -0.084 0.000 1.054 221 V CA 0.349 62.620 62.300 -0.048 0.000 1.106 221 V CB 0.195 31.996 31.823 -0.037 0.000 0.957 221 V HN 1.279 nan 8.190 nan 0.000 0.486 222 T N 1.587 116.086 114.554 -0.092 0.000 2.511 222 T HA 0.702 5.065 4.350 0.022 0.000 0.209 222 T C -0.404 174.258 174.700 -0.062 0.000 0.805 222 T CA 0.206 62.199 62.100 -0.178 0.000 1.241 222 T CB 1.161 69.797 68.868 -0.386 0.000 1.785 222 T HN 0.908 nan 8.240 nan 0.000 0.492 223 D N -0.778 119.640 120.400 0.031 0.000 3.076 223 D HA 0.545 5.198 4.640 0.022 0.000 0.301 223 D C 0.172 176.570 176.300 0.164 0.000 1.260 223 D CA -0.649 53.402 54.000 0.085 0.000 1.027 223 D CB 0.391 41.225 40.800 0.057 0.000 1.370 223 D HN 0.330 nan 8.370 nan 0.000 0.602 224 S N -1.582 114.181 115.700 0.107 0.000 2.540 224 S HA 0.062 4.545 4.470 0.022 0.000 0.222 224 S C 1.242 175.867 174.600 0.042 0.000 1.008 224 S CA -0.104 58.140 58.200 0.074 0.000 0.939 224 S CB 0.010 63.233 63.200 0.038 0.000 0.865 224 S HN 0.559 nan 8.310 nan 0.000 0.499 225 E N 1.958 122.195 120.200 0.061 0.000 2.106 225 E HA -0.028 4.335 4.350 0.022 0.000 0.192 225 E C 1.259 177.815 176.600 -0.073 0.000 0.984 225 E CA 0.939 57.347 56.400 0.013 0.000 0.806 225 E CB -0.278 29.444 29.700 0.037 0.000 0.750 225 E HN 0.470 nan 8.360 nan 0.000 0.458 226 G N 1.104 109.811 108.800 -0.155 0.000 2.198 226 G HA2 -0.264 3.709 3.960 0.022 0.000 0.257 226 G HA3 -0.264 3.709 3.960 0.022 0.000 0.257 226 G C 0.102 174.654 174.900 -0.580 0.000 1.042 226 G CA 0.679 45.354 45.100 -0.709 0.000 0.791 226 G HN 0.557 nan 8.290 nan 0.000 0.502 227 T N -1.983 112.447 114.554 -0.208 0.000 2.928 227 T HA 0.619 4.982 4.350 0.022 0.000 0.296 227 T C 0.142 174.893 174.700 0.086 0.000 1.000 227 T CA -1.108 60.952 62.100 -0.067 0.000 0.989 227 T CB 1.687 70.532 68.868 -0.039 0.000 1.005 227 T HN 0.443 nan 8.240 nan 0.000 0.442 228 I N 3.435 124.013 120.570 0.014 0.000 2.472 228 I HA 0.246 4.429 4.170 0.022 0.000 0.305 228 I C 0.776 176.831 176.117 -0.104 0.000 1.196 228 I CA 0.402 61.611 61.300 -0.150 0.000 1.613 228 I CB -1.287 36.480 38.000 -0.388 0.000 1.501 228 I HN 0.692 nan 8.210 nan 0.000 0.754 229 R N 4.589 125.057 120.500 -0.053 0.000 2.532 229 R HA 0.275 4.629 4.340 0.022 0.000 0.297 229 R C -1.160 175.150 176.300 0.017 0.000 0.984 229 R CA -0.762 55.337 56.100 -0.002 0.000 0.884 229 R CB 1.773 32.082 30.300 0.014 0.000 1.182 229 R HN 0.250 nan 8.270 nan 0.000 0.442 230 Y N 2.893 123.165 120.300 -0.047 0.000 2.425 230 Y HA 0.193 4.758 4.550 0.026 0.000 0.331 230 Y C -0.647 175.242 175.900 -0.018 0.000 1.157 230 Y CA 0.873 58.953 58.100 -0.032 0.000 1.372 230 Y CB 0.837 39.284 38.460 -0.021 0.000 1.253 230 Y HN 0.705 nan 8.280 nan 0.000 0.536 231 D N 4.894 125.179 120.400 -0.191 0.000 2.229 231 D HA 0.101 4.754 4.640 0.022 0.000 0.209 231 D C 0.115 176.313 176.300 -0.171 0.000 1.295 231 D CA -0.428 53.551 54.000 -0.035 0.000 0.913 231 D CB 0.558 41.352 40.800 -0.010 0.000 1.581 231 D HN 0.400 nan 8.370 nan 0.000 0.502 232 K N 1.623 121.965 120.400 -0.097 0.000 2.044 232 K HA -0.218 4.115 4.320 0.022 0.000 0.224 232 K C 1.449 178.003 176.600 -0.077 0.000 1.056 232 K CA 2.119 58.355 56.287 -0.086 0.000 0.962 232 K CB -0.135 32.389 32.500 0.040 0.000 0.730 232 K HN 0.749 nan 8.250 nan 0.000 0.453 233 E N -0.876 119.305 120.200 -0.033 0.000 2.447 233 E HA 0.113 4.476 4.350 0.022 0.000 0.195 233 E C 1.390 177.973 176.600 -0.028 0.000 1.028 233 E CA 0.684 57.070 56.400 -0.024 0.000 0.876 233 E CB 0.385 30.083 29.700 -0.004 0.000 0.885 233 E HN 0.249 nan 8.360 nan 0.000 0.500 234 A N 1.340 124.138 122.820 -0.036 0.000 2.127 234 A HA 0.179 4.512 4.320 0.022 0.000 0.204 234 A C 1.195 178.759 177.584 -0.033 0.000 1.243 234 A CA -0.083 51.939 52.037 -0.025 0.000 0.887 234 A CB 0.383 19.375 19.000 -0.013 0.000 0.933 234 A HN -0.010 nan 8.150 nan 0.000 0.479 235 K N 0.227 120.590 120.400 -0.060 0.000 3.122 235 K HA 0.247 4.581 4.320 0.022 0.000 0.193 235 K C -2.407 174.107 176.600 -0.142 0.000 1.141 235 K CA -1.555 54.679 56.287 -0.088 0.000 0.975 235 K CB 1.184 33.632 32.500 -0.087 0.000 1.173 235 K HN 0.127 nan 8.250 nan 0.000 0.546 236 P HA -0.209 nan 4.420 nan 0.000 0.213 236 P C 1.533 178.753 177.300 -0.134 0.000 1.170 236 P CA 1.373 64.401 63.100 -0.120 0.000 0.898 236 P CB 0.232 31.889 31.700 -0.072 0.000 0.787 237 G N 0.340 109.072 108.800 -0.112 0.000 2.545 237 G HA2 -0.265 3.709 3.960 0.022 0.000 0.217 237 G HA3 -0.265 3.709 3.960 0.022 0.000 0.217 237 G C 1.516 176.333 174.900 -0.138 0.000 1.218 237 G CA 0.715 45.747 45.100 -0.112 0.000 0.787 237 G HN 0.125 nan 8.290 nan 0.000 0.571 238 I N 1.490 121.942 120.570 -0.197 0.000 2.264 238 I HA -0.134 4.049 4.170 0.022 0.000 0.248 238 I C 2.934 178.950 176.117 -0.168 0.000 1.111 238 I CA 1.359 62.529 61.300 -0.217 0.000 1.382 238 I CB -0.951 36.857 38.000 -0.320 0.000 1.060 238 I HN 0.123 nan 8.210 nan 0.000 0.418 239 S N 0.868 116.400 115.700 -0.280 0.000 2.382 239 S HA -0.193 4.290 4.470 0.022 0.000 0.228 239 S C 1.766 176.235 174.600 -0.219 0.000 1.027 239 S CA 1.576 59.477 58.200 -0.500 0.000 0.991 239 S CB -0.409 62.228 63.200 -0.939 0.000 0.823 239 S HN 0.482 nan 8.310 nan 0.000 0.469 240 N N 1.391 120.013 118.700 -0.129 0.000 2.084 240 N HA -0.057 4.696 4.740 0.022 0.000 0.190 240 N C 1.533 177.068 175.510 0.042 0.000 1.030 240 N CA 0.988 54.025 53.050 -0.023 0.000 0.849 240 N CB -0.496 37.972 38.487 -0.031 0.000 1.012 240 N HN 0.125 nan 8.380 nan 0.000 0.423 241 L N 0.643 121.894 121.223 0.048 0.000 2.042 241 L HA -0.039 4.314 4.340 0.022 0.000 0.210 241 L C 2.210 179.221 176.870 0.236 0.000 1.076 241 L CA 1.206 56.115 54.840 0.115 0.000 0.749 241 L CB -0.855 41.308 42.059 0.173 0.000 0.893 241 L HN 0.313 nan 8.230 nan 0.000 0.432 242 L N -1.243 120.152 121.223 0.287 0.000 2.141 242 L HA -0.227 4.127 4.340 0.022 0.000 0.209 242 L C 2.172 179.212 176.870 0.282 0.000 1.094 242 L CA 1.019 56.067 54.840 0.346 0.000 0.763 242 L CB -0.327 41.885 42.059 0.255 0.000 0.908 242 L HN 0.360 nan 8.230 nan 0.000 0.437 243 N N 0.068 118.916 118.700 0.246 0.000 2.106 243 N HA -0.140 4.614 4.740 0.022 0.000 0.188 243 N C 1.792 177.401 175.510 0.165 0.000 1.029 243 N CA 1.146 54.324 53.050 0.214 0.000 0.848 243 N CB -0.037 38.569 38.487 0.200 0.000 1.007 243 N HN 0.176 nan 8.380 nan 0.000 0.423 244 I N -0.534 120.119 120.570 0.138 0.000 2.208 244 I HA -0.309 3.875 4.170 0.022 0.000 0.245 244 I C 1.812 178.004 176.117 0.126 0.000 1.097 244 I CA 1.038 62.396 61.300 0.096 0.000 1.363 244 I CB -0.375 37.649 38.000 0.041 0.000 1.051 244 I HN 0.247 nan 8.210 nan 0.000 0.413 245 Y N 1.286 121.591 120.300 0.008 0.000 2.114 245 Y HA -0.307 4.256 4.550 0.021 0.000 0.284 245 Y C 3.022 178.949 175.900 0.045 0.000 1.143 245 Y CA 1.558 59.654 58.100 -0.007 0.000 1.135 245 Y CB -0.791 37.654 38.460 -0.025 0.000 0.980 245 Y HN 0.114 nan 8.280 nan 0.000 0.499 246 S N -0.924 114.981 115.700 0.340 0.000 2.359 246 S HA -0.239 4.244 4.470 0.022 0.000 0.223 246 S C 2.160 176.859 174.600 0.164 0.000 1.039 246 S CA 2.841 61.167 58.200 0.210 0.000 1.042 246 S CB -1.035 62.241 63.200 0.128 0.000 0.915 246 S HN 0.747 nan 8.310 nan 0.000 0.439 247 T N 0.052 114.685 114.554 0.132 0.000 2.881 247 T HA 0.074 4.438 4.350 0.022 0.000 0.270 247 T C 1.752 176.512 174.700 0.099 0.000 1.068 247 T CA 1.213 63.370 62.100 0.095 0.000 1.131 247 T CB -0.436 68.478 68.868 0.077 0.000 0.871 247 T HN 0.428 nan 8.240 nan 0.000 0.479 248 L N 1.250 122.537 121.223 0.107 0.000 2.477 248 L HA 0.195 4.549 4.340 0.022 0.000 0.220 248 L C 2.797 179.712 176.870 0.075 0.000 1.106 248 L CA 0.882 55.770 54.840 0.080 0.000 0.851 248 L CB -0.153 41.919 42.059 0.023 0.000 0.994 248 L HN 0.461 nan 8.230 nan 0.000 0.462 249 S N -1.759 114.018 115.700 0.129 0.000 2.497 249 S HA 0.238 4.721 4.470 0.022 0.000 0.218 249 S C 1.575 176.254 174.600 0.132 0.000 1.023 249 S CA 0.514 58.804 58.200 0.150 0.000 0.913 249 S CB 1.018 64.404 63.200 0.310 0.000 0.800 249 S HN 0.409 nan 8.310 nan 0.000 0.505 250 G N 1.100 109.973 108.800 0.121 0.000 2.258 250 G HA2 -0.237 3.737 3.960 0.022 0.000 0.233 250 G HA3 -0.237 3.737 3.960 0.022 0.000 0.233 250 G C -0.103 174.846 174.900 0.081 0.000 1.006 250 G CA 0.009 45.161 45.100 0.086 0.000 0.620 250 G HN 0.631 nan 8.290 nan 0.000 0.511 251 Q N 1.693 121.557 119.800 0.106 0.000 2.314 251 Q HA 0.522 4.875 4.340 0.022 0.000 0.258 251 Q C 0.952 176.985 176.000 0.055 0.000 0.954 251 Q CA 0.278 56.127 55.803 0.077 0.000 0.890 251 Q CB 1.308 30.099 28.738 0.087 0.000 1.210 251 Q HN 0.710 nan 8.270 nan 0.000 0.410 252 S N 1.681 117.399 115.700 0.030 0.000 2.606 252 S HA 0.113 4.596 4.470 0.022 0.000 0.257 252 S C 1.007 175.608 174.600 0.003 0.000 1.327 252 S CA -0.458 57.748 58.200 0.010 0.000 0.984 252 S CB 0.394 63.590 63.200 -0.005 0.000 0.941 252 S HN 0.643 nan 8.310 nan 0.000 0.576 253 I N 0.568 121.125 120.570 -0.020 0.000 2.676 253 I HA -0.075 4.108 4.170 0.022 0.000 0.259 253 I C 2.319 178.429 176.117 -0.012 0.000 1.194 253 I CA 0.949 62.239 61.300 -0.016 0.000 1.473 253 I CB -0.463 37.484 38.000 -0.088 0.000 1.096 253 I HN 0.633 nan 8.210 nan 0.000 0.443 254 E N 0.933 121.120 120.200 -0.022 0.000 2.028 254 E HA -0.222 4.141 4.350 0.022 0.000 0.190 254 E C 2.028 178.631 176.600 0.006 0.000 0.984 254 E CA 1.046 57.441 56.400 -0.010 0.000 0.800 254 E CB -0.155 29.535 29.700 -0.016 0.000 0.758 254 E HN 0.344 nan 8.360 nan 0.000 0.448 255 E N 0.224 120.428 120.200 0.007 0.000 2.085 255 E HA -0.207 4.157 4.350 0.022 0.000 0.194 255 E C 1.972 178.591 176.600 0.032 0.000 0.994 255 E CA 0.952 57.362 56.400 0.015 0.000 0.801 255 E CB -0.088 29.622 29.700 0.017 0.000 0.743 255 E HN 0.192 nan 8.360 nan 0.000 0.453 256 L N 0.484 121.725 121.223 0.030 0.000 2.056 256 L HA -0.172 4.182 4.340 0.022 0.000 0.207 256 L C 2.457 179.419 176.870 0.153 0.000 1.078 256 L CA 1.211 56.094 54.840 0.072 0.000 0.749 256 L CB -0.344 41.669 42.059 -0.077 0.000 0.901 256 L HN 0.159 nan 8.230 nan 0.000 0.433 257 E N -0.147 120.090 120.200 0.062 0.000 2.051 257 E HA -0.282 4.081 4.350 0.022 0.000 0.192 257 E C 2.239 178.879 176.600 0.067 0.000 0.991 257 E CA 1.303 57.732 56.400 0.048 0.000 0.799 257 E CB -0.040 29.675 29.700 0.026 0.000 0.748 257 E HN 0.270 nan 8.360 nan 0.000 0.449 258 R N 1.298 121.825 120.500 0.045 0.000 2.070 258 R HA -0.187 4.166 4.340 0.022 0.000 0.233 258 R C 2.325 178.631 176.300 0.011 0.000 1.137 258 R CA 1.915 58.028 56.100 0.023 0.000 0.945 258 R CB -0.265 30.041 30.300 0.009 0.000 0.845 258 R HN 0.081 nan 8.270 nan 0.000 0.430 259 Q N -1.039 118.765 119.800 0.007 0.000 2.376 259 Q HA -0.194 4.160 4.340 0.022 0.000 0.211 259 Q C -0.065 175.765 176.000 -0.284 0.000 0.986 259 Q CA 1.402 57.139 55.803 -0.111 0.000 0.886 259 Q CB 0.118 28.796 28.738 -0.100 0.000 0.927 259 Q HN 0.539 nan 8.270 nan 0.000 0.457 260 Y N -0.371 119.928 120.300 -0.002 0.000 2.699 260 Y HA 0.154 4.717 4.550 0.022 0.000 0.282 260 Y C 0.927 176.815 175.900 -0.020 0.000 1.058 260 Y CA -0.466 57.639 58.100 0.007 0.000 1.194 260 Y CB 0.382 38.841 38.460 -0.002 0.000 1.193 260 Y HN 0.128 nan 8.280 nan 0.000 0.562 261 E N 1.343 121.572 120.200 0.048 0.000 2.017 261 E HA -0.205 4.158 4.350 0.022 0.000 0.220 261 E C 2.317 178.928 176.600 0.020 0.000 1.032 261 E CA 2.265 58.679 56.400 0.024 0.000 0.888 261 E CB -0.587 29.113 29.700 -0.000 0.000 0.801 261 E HN 0.467 nan 8.360 nan 0.000 0.503 262 G N 0.222 109.027 108.800 0.009 0.000 2.985 262 G HA2 -0.023 3.951 3.960 0.022 0.000 0.209 262 G HA3 -0.023 3.951 3.960 0.022 0.000 0.209 262 G C -0.020 174.886 174.900 0.011 0.000 1.165 262 G CA -0.256 44.845 45.100 0.000 0.000 0.776 262 G HN 0.044 nan 8.290 nan 0.000 0.541 263 K N 1.098 121.528 120.400 0.051 0.000 2.436 263 K HA 0.252 4.586 4.320 0.022 0.000 0.275 263 K C 0.802 177.446 176.600 0.072 0.000 0.999 263 K CA 0.062 56.411 56.287 0.105 0.000 0.980 263 K CB 1.098 33.741 32.500 0.238 0.000 0.919 263 K HN 0.101 nan 8.250 nan 0.000 0.484 264 G N 0.601 109.437 108.800 0.059 0.000 2.532 264 G HA2 0.185 4.158 3.960 0.022 0.000 0.291 264 G HA3 0.185 4.158 3.960 0.022 0.000 0.291 264 G C 0.119 175.086 174.900 0.111 0.000 1.349 264 G CA -0.333 44.737 45.100 -0.050 0.000 1.038 264 G HN 0.500 nan 8.290 nan 0.000 0.518 265 Y N 0.449 120.797 120.300 0.080 0.000 2.395 265 Y HA 0.074 4.637 4.550 0.023 0.000 0.293 265 Y C 2.848 178.845 175.900 0.161 0.000 1.123 265 Y CA 0.278 58.456 58.100 0.129 0.000 1.227 265 Y CB -1.028 37.484 38.460 0.087 0.000 1.012 265 Y HN 0.488 nan 8.280 nan 0.000 0.552 266 G N 0.673 109.625 108.800 0.254 0.000 2.529 266 G HA2 -0.288 3.686 3.960 0.022 0.000 0.219 266 G HA3 -0.288 3.686 3.960 0.022 0.000 0.219 266 G C 1.779 176.795 174.900 0.193 0.000 1.177 266 G CA 2.451 47.659 45.100 0.179 0.000 0.773 266 G HN 0.379 nan 8.290 nan 0.000 0.573 267 V N -2.316 117.735 119.914 0.229 0.000 2.667 267 V HA 0.094 4.227 4.120 0.022 0.000 0.252 267 V C 2.355 178.670 176.094 0.369 0.000 1.065 267 V CA 1.623 64.080 62.300 0.262 0.000 1.083 267 V CB -0.724 31.259 31.823 0.267 0.000 0.692 267 V HN 0.189 nan 8.190 nan 0.000 0.468 268 F N 1.900 121.972 119.950 0.205 0.000 2.084 268 F HA 0.023 4.562 4.527 0.021 0.000 0.296 268 F C 2.425 178.260 175.800 0.057 0.000 1.111 268 F CA 1.874 59.903 58.000 0.048 0.000 1.224 268 F CB -0.373 38.592 39.000 -0.058 0.000 0.991 268 F HN -0.017 nan 8.300 nan 0.000 0.471 269 K N 0.690 121.125 120.400 0.058 0.000 2.020 269 K HA -0.191 4.143 4.320 0.022 0.000 0.212 269 K C 2.317 178.864 176.600 -0.087 0.000 1.050 269 K CA 1.446 57.686 56.287 -0.078 0.000 0.929 269 K CB -1.311 31.205 32.500 0.027 0.000 0.714 269 K HN 0.368 nan 8.250 nan 0.000 0.443 270 A N 2.220 125.045 122.820 0.009 0.000 1.917 270 A HA -0.233 4.101 4.320 0.022 0.000 0.219 270 A C 1.854 179.426 177.584 -0.020 0.000 1.182 270 A CA 2.222 54.264 52.037 0.008 0.000 0.633 270 A CB -0.463 18.572 19.000 0.057 0.000 0.819 270 A HN 0.258 nan 8.150 nan 0.000 0.448 271 D N -0.776 119.632 120.400 0.014 0.000 2.123 271 D HA -0.074 4.579 4.640 0.022 0.000 0.200 271 D C 1.863 178.024 176.300 -0.233 0.000 0.976 271 D CA 1.119 55.125 54.000 0.009 0.000 0.831 271 D CB -0.426 40.544 40.800 0.284 0.000 0.974 271 D HN 0.345 nan 8.370 nan 0.000 0.469 272 L N 1.047 122.033 121.223 -0.395 0.000 2.079 272 L HA -0.099 4.254 4.340 0.022 0.000 0.210 272 L C 2.087 178.732 176.870 -0.374 0.000 1.081 272 L CA 1.647 56.127 54.840 -0.601 0.000 0.752 272 L CB -0.592 41.107 42.059 -0.600 0.000 0.896 272 L HN -0.039 nan 8.230 nan 0.000 0.433 273 A N -1.275 121.400 122.820 -0.241 0.000 1.933 273 A HA -0.208 4.125 4.320 0.022 0.000 0.218 273 A C 2.166 179.660 177.584 -0.151 0.000 1.175 273 A CA 1.608 53.546 52.037 -0.165 0.000 0.628 273 A CB -0.459 18.476 19.000 -0.109 0.000 0.814 273 A HN 0.590 nan 8.150 nan 0.000 0.444 274 Q N -0.704 119.007 119.800 -0.148 0.000 2.049 274 Q HA -0.084 4.269 4.340 0.022 0.000 0.198 274 Q C 2.314 178.227 176.000 -0.144 0.000 0.971 274 Q CA 1.507 57.241 55.803 -0.115 0.000 0.833 274 Q CB -1.180 27.511 28.738 -0.078 0.000 0.896 274 Q HN 0.509 nan 8.270 nan 0.000 0.434 275 V N 0.658 120.438 119.914 -0.224 0.000 2.568 275 V HA -0.177 3.957 4.120 0.022 0.000 0.253 275 V C 2.088 178.069 176.094 -0.188 0.000 1.072 275 V CA 1.251 63.412 62.300 -0.230 0.000 1.084 275 V CB -0.194 31.388 31.823 -0.403 0.000 0.676 275 V HN 0.115 nan 8.190 nan 0.000 0.469 276 V N 0.023 119.820 119.914 -0.196 0.000 2.346 276 V HA -0.140 3.994 4.120 0.022 0.000 0.244 276 V C 2.294 178.311 176.094 -0.128 0.000 1.037 276 V CA 2.255 64.461 62.300 -0.157 0.000 1.029 276 V CB -0.397 31.335 31.823 -0.150 0.000 0.663 276 V HN 0.483 nan 8.190 nan 0.000 0.454 277 I N 0.055 120.557 120.570 -0.112 0.000 2.286 277 I HA -0.229 3.954 4.170 0.022 0.000 0.248 277 I C 2.542 178.614 176.117 -0.076 0.000 1.115 277 I CA 1.441 62.689 61.300 -0.086 0.000 1.392 277 I CB -0.270 37.688 38.000 -0.070 0.000 1.065 277 I HN 0.318 nan 8.210 nan 0.000 0.418 278 E N 0.486 120.640 120.200 -0.077 0.000 2.208 278 E HA -0.126 4.237 4.350 0.022 0.000 0.193 278 E C 2.050 178.615 176.600 -0.059 0.000 0.988 278 E CA 1.173 57.539 56.400 -0.057 0.000 0.828 278 E CB -0.101 29.569 29.700 -0.052 0.000 0.763 278 E HN 0.338 nan 8.360 nan 0.000 0.478 279 T N -0.060 114.443 114.554 -0.085 0.000 2.978 279 T HA 0.060 4.423 4.350 0.022 0.000 0.262 279 T C 1.661 176.277 174.700 -0.140 0.000 1.063 279 T CA 0.549 62.589 62.100 -0.099 0.000 1.140 279 T CB 0.054 68.848 68.868 -0.122 0.000 0.886 279 T HN 0.113 nan 8.240 nan 0.000 0.470 280 L N 0.345 121.481 121.223 -0.145 0.000 2.307 280 L HA 0.204 4.557 4.340 0.022 0.000 0.211 280 L C 2.773 179.599 176.870 -0.074 0.000 1.099 280 L CA 0.428 55.178 54.840 -0.149 0.000 0.816 280 L CB -0.487 41.480 42.059 -0.153 0.000 0.952 280 L HN 0.115 nan 8.230 nan 0.000 0.455 281 R N 1.112 121.584 120.500 -0.047 0.000 2.112 281 R HA -0.184 4.169 4.340 0.022 0.000 0.242 281 R C -0.334 175.977 176.300 0.019 0.000 1.137 281 R CA 2.300 58.394 56.100 -0.009 0.000 0.944 281 R CB -1.216 29.077 30.300 -0.012 0.000 0.857 281 R HN 0.248 nan 8.270 nan 0.000 0.435 282 P HA -0.160 nan 4.420 nan 0.000 0.215 282 P C 1.602 178.944 177.300 0.070 0.000 1.157 282 P CA 1.485 64.609 63.100 0.041 0.000 0.863 282 P CB -0.211 31.508 31.700 0.031 0.000 0.787 283 I N -0.007 120.585 120.570 0.037 0.000 2.151 283 I HA -0.290 3.893 4.170 0.022 0.000 0.243 283 I C 2.893 179.075 176.117 0.108 0.000 1.080 283 I CA 1.751 63.083 61.300 0.053 0.000 1.339 283 I CB -0.839 37.130 38.000 -0.050 0.000 1.039 283 I HN -0.002 nan 8.210 nan 0.000 0.409 284 Q N 0.281 120.126 119.800 0.074 0.000 2.124 284 Q HA -0.236 4.117 4.340 0.022 0.000 0.202 284 Q C 2.116 178.308 176.000 0.320 0.000 0.977 284 Q CA 1.511 57.401 55.803 0.145 0.000 0.850 284 Q CB -0.136 28.663 28.738 0.101 0.000 0.901 284 Q HN 0.550 nan 8.270 nan 0.000 0.429 285 E N 0.720 121.059 120.200 0.232 0.000 2.001 285 E HA -0.186 4.178 4.350 0.022 0.000 0.195 285 E C 2.059 178.829 176.600 0.283 0.000 1.002 285 E CA 0.908 57.450 56.400 0.237 0.000 0.819 285 E CB -0.050 29.726 29.700 0.126 0.000 0.769 285 E HN 0.211 nan 8.360 nan 0.000 0.454 286 R N -0.238 120.413 120.500 0.251 0.000 2.133 286 R HA -0.245 4.108 4.340 0.022 0.000 0.247 286 R C 2.370 178.898 176.300 0.380 0.000 1.151 286 R CA 1.813 58.108 56.100 0.325 0.000 0.971 286 R CB -0.537 29.954 30.300 0.319 0.000 0.866 286 R HN 0.355 nan 8.270 nan 0.000 0.447 287 Y N 0.640 121.057 120.300 0.196 0.000 2.097 287 Y HA -0.295 4.268 4.550 0.022 0.000 0.282 287 Y C 2.051 177.985 175.900 0.057 0.000 1.152 287 Y CA 2.040 60.202 58.100 0.103 0.000 1.136 287 Y CB -0.388 38.047 38.460 -0.043 0.000 0.975 287 Y HN 0.131 nan 8.280 nan 0.000 0.498 288 H N -1.814 117.330 119.070 0.124 0.000 2.387 288 H HA -0.132 4.438 4.556 0.022 0.000 0.299 288 H C 2.052 177.367 175.328 -0.022 0.000 1.090 288 H CA 1.757 57.791 56.048 -0.023 0.000 1.332 288 H CB -0.393 29.437 29.762 0.113 0.000 1.386 288 H HN 0.578 nan 8.280 nan 0.000 0.516 289 H N -0.712 118.397 119.070 0.066 0.000 2.319 289 H HA -0.209 4.360 4.556 0.022 0.000 0.297 289 H C 1.785 177.033 175.328 -0.132 0.000 1.097 289 H CA 1.983 57.988 56.048 -0.072 0.000 1.285 289 H CB -0.771 28.902 29.762 -0.148 0.000 1.368 289 H HN 0.453 nan 8.280 nan 0.000 0.495 290 W N -0.111 120.883 121.300 -0.510 0.000 2.407 290 W HA -0.115 4.559 4.660 0.023 0.000 0.305 290 W C 2.582 178.887 176.519 -0.356 0.000 1.196 290 W CA 0.584 57.613 57.345 -0.527 0.000 1.311 290 W CB -0.132 29.088 29.460 -0.400 0.000 1.135 290 W HN 0.174 nan 8.180 nan 0.000 0.514 291 M N 0.593 120.088 119.600 -0.175 0.000 2.089 291 M HA -0.231 4.262 4.480 0.022 0.000 0.257 291 M C 1.764 178.011 176.300 -0.089 0.000 1.071 291 M CA 2.048 57.208 55.300 -0.233 0.000 1.096 291 M CB -1.613 30.713 32.600 -0.456 0.000 1.330 291 M HN 0.275 nan 8.290 nan 0.000 0.403 292 E N -1.193 118.977 120.200 -0.051 0.000 2.465 292 E HA 0.101 4.465 4.350 0.022 0.000 0.191 292 E C 0.258 176.853 176.600 -0.009 0.000 1.053 292 E CA -0.130 56.265 56.400 -0.009 0.000 0.869 292 E CB 0.146 29.859 29.700 0.021 0.000 0.977 292 E HN 0.132 nan 8.360 nan 0.000 0.483 293 S N 1.064 116.747 115.700 -0.028 0.000 2.525 293 S HA 0.066 4.550 4.470 0.022 0.000 0.290 293 S C 0.773 175.382 174.600 0.016 0.000 1.152 293 S CA -0.649 57.532 58.200 -0.031 0.000 1.072 293 S CB 1.345 64.457 63.200 -0.148 0.000 1.027 293 S HN 0.395 nan 8.310 nan 0.000 0.500 294 E N 2.556 122.767 120.200 0.018 0.000 2.482 294 E HA 0.014 4.377 4.350 0.022 0.000 0.196 294 E C 0.759 177.400 176.600 0.069 0.000 1.047 294 E CA 0.261 56.683 56.400 0.037 0.000 0.869 294 E CB 0.007 29.721 29.700 0.024 0.000 0.836 294 E HN 0.581 nan 8.360 nan 0.000 0.520 295 E N 0.701 120.950 120.200 0.083 0.000 2.409 295 E HA -0.113 4.250 4.350 0.022 0.000 0.198 295 E C 1.722 178.521 176.600 0.331 0.000 1.024 295 E CA 0.226 56.721 56.400 0.158 0.000 0.861 295 E CB 0.057 29.801 29.700 0.075 0.000 0.788 295 E HN 0.325 nan 8.360 nan 0.000 0.521 296 L N 1.356 122.766 121.223 0.310 0.000 1.988 296 L HA -0.168 4.186 4.340 0.022 0.000 0.207 296 L C 1.262 178.172 176.870 0.066 0.000 1.071 296 L CA 2.064 57.033 54.840 0.216 0.000 0.744 296 L CB -0.519 41.622 42.059 0.135 0.000 0.893 296 L HN -0.076 nan 8.230 nan 0.000 0.433 297 D N -1.057 119.376 120.400 0.054 0.000 2.182 297 D HA -0.210 4.444 4.640 0.022 0.000 0.201 297 D C 2.222 178.542 176.300 0.034 0.000 0.986 297 D CA 1.106 55.121 54.000 0.025 0.000 0.847 297 D CB -0.062 40.750 40.800 0.021 0.000 0.942 297 D HN 0.150 nan 8.370 nan 0.000 0.467 298 R N 0.206 120.742 120.500 0.060 0.000 2.091 298 R HA -0.101 4.252 4.340 0.022 0.000 0.238 298 R C 1.963 178.294 176.300 0.052 0.000 1.136 298 R CA 0.787 56.923 56.100 0.060 0.000 0.959 298 R CB -0.505 29.845 30.300 0.082 0.000 0.856 298 R HN 0.083 nan 8.270 nan 0.000 0.437 299 V N 0.334 120.281 119.914 0.055 0.000 2.379 299 V HA -0.180 3.954 4.120 0.022 0.000 0.245 299 V C 2.136 178.223 176.094 -0.012 0.000 1.044 299 V CA 1.560 63.866 62.300 0.010 0.000 1.036 299 V CB -0.344 31.440 31.823 -0.064 0.000 0.664 299 V HN 0.305 nan 8.190 nan 0.000 0.453 300 L N -0.346 120.865 121.223 -0.019 0.000 2.141 300 L HA -0.147 4.206 4.340 0.022 0.000 0.209 300 L C 2.228 179.115 176.870 0.029 0.000 1.094 300 L CA 1.245 56.082 54.840 -0.004 0.000 0.763 300 L CB -0.567 41.477 42.059 -0.025 0.000 0.908 300 L HN 0.348 nan 8.230 nan 0.000 0.437 301 D N -0.003 120.412 120.400 0.024 0.000 2.077 301 D HA -0.216 4.438 4.640 0.022 0.000 0.196 301 D C 2.027 178.342 176.300 0.026 0.000 0.986 301 D CA 1.105 55.121 54.000 0.027 0.000 0.829 301 D CB -0.048 40.766 40.800 0.024 0.000 0.983 301 D HN 0.230 nan 8.370 nan 0.000 0.453 302 E N 0.009 120.222 120.200 0.022 0.000 2.265 302 E HA -0.117 4.246 4.350 0.022 0.000 0.196 302 E C 1.908 178.513 176.600 0.007 0.000 0.996 302 E CA 0.978 57.387 56.400 0.015 0.000 0.832 302 E CB -0.111 29.599 29.700 0.017 0.000 0.756 302 E HN 0.286 nan 8.360 nan 0.000 0.491 303 G N 0.621 109.434 108.800 0.022 0.000 2.395 303 G HA2 -0.165 3.808 3.960 0.022 0.000 0.214 303 G HA3 -0.165 3.808 3.960 0.022 0.000 0.214 303 G C 1.629 176.532 174.900 0.005 0.000 1.177 303 G CA 0.625 45.745 45.100 0.034 0.000 0.794 303 G HN 0.352 nan 8.290 nan 0.000 0.532 304 A N 0.472 123.333 122.820 0.068 0.000 2.019 304 A HA -0.002 4.332 4.320 0.022 0.000 0.219 304 A C 2.094 179.663 177.584 -0.025 0.000 1.164 304 A CA 1.959 54.027 52.037 0.051 0.000 0.644 304 A CB -0.343 18.721 19.000 0.108 0.000 0.805 304 A HN 0.468 nan 8.150 nan 0.000 0.449 305 E N -0.227 119.967 120.200 -0.010 0.000 2.107 305 E HA -0.141 4.222 4.350 0.022 0.000 0.191 305 E C 1.862 178.449 176.600 -0.022 0.000 0.982 305 E CA 1.072 57.467 56.400 -0.009 0.000 0.809 305 E CB -0.016 29.685 29.700 0.003 0.000 0.756 305 E HN 0.615 nan 8.360 nan 0.000 0.459 306 K N -0.157 120.218 120.400 -0.042 0.000 2.116 306 K HA 0.006 4.339 4.320 0.022 0.000 0.203 306 K C 2.081 178.665 176.600 -0.027 0.000 1.052 306 K CA 0.749 57.019 56.287 -0.029 0.000 0.952 306 K CB 0.075 32.550 32.500 -0.041 0.000 0.729 306 K HN 0.028 nan 8.250 nan 0.000 0.446 307 A N 1.860 124.573 122.820 -0.179 0.000 1.898 307 A HA -0.198 4.135 4.320 0.022 0.000 0.216 307 A C 1.937 179.528 177.584 0.012 0.000 1.181 307 A CA 1.789 53.668 52.037 -0.264 0.000 0.620 307 A CB -0.630 17.570 19.000 -1.333 0.000 0.819 307 A HN 0.276 nan 8.150 nan 0.000 0.442 308 N N -0.310 118.369 118.700 -0.036 0.000 2.120 308 N HA -0.186 4.567 4.740 0.022 0.000 0.188 308 N C 1.966 177.492 175.510 0.026 0.000 1.024 308 N CA 1.405 54.469 53.050 0.024 0.000 0.852 308 N CB -0.272 38.227 38.487 0.019 0.000 1.003 308 N HN 0.375 nan 8.380 nan 0.000 0.424 309 R N 0.479 120.994 120.500 0.024 0.000 2.117 309 R HA -0.111 4.242 4.340 0.022 0.000 0.243 309 R C 1.347 177.669 176.300 0.036 0.000 1.143 309 R CA 1.450 57.566 56.100 0.027 0.000 0.968 309 R CB -0.615 29.702 30.300 0.028 0.000 0.863 309 R HN 0.222 nan 8.270 nan 0.000 0.444 310 V N 0.709 120.668 119.914 0.074 0.000 2.341 310 V HA -0.028 4.105 4.120 0.022 0.000 0.240 310 V C 2.638 178.709 176.094 -0.038 0.000 1.035 310 V CA 1.394 63.735 62.300 0.069 0.000 1.033 310 V CB -0.885 31.058 31.823 0.200 0.000 0.678 310 V HN 0.454 nan 8.190 nan 0.000 0.464 311 A N 0.303 123.072 122.820 -0.085 0.000 1.903 311 A HA -0.281 4.053 4.320 0.022 0.000 0.219 311 A C 2.461 179.959 177.584 -0.145 0.000 1.191 311 A CA 2.692 54.577 52.037 -0.255 0.000 0.638 311 A CB -0.938 17.940 19.000 -0.202 0.000 0.823 311 A HN 0.520 nan 8.150 nan 0.000 0.451 312 S N -0.575 115.087 115.700 -0.064 0.000 2.359 312 S HA -0.223 4.260 4.470 0.022 0.000 0.223 312 S C 1.981 176.547 174.600 -0.057 0.000 1.039 312 S CA 1.726 59.899 58.200 -0.046 0.000 1.042 312 S CB -0.411 62.777 63.200 -0.019 0.000 0.915 312 S HN 0.723 nan 8.310 nan 0.000 0.439 313 E N 1.038 121.208 120.200 -0.051 0.000 2.118 313 E HA -0.154 4.210 4.350 0.022 0.000 0.195 313 E C 1.907 178.459 176.600 -0.079 0.000 0.992 313 E CA 1.083 57.452 56.400 -0.051 0.000 0.804 313 E CB -0.331 29.348 29.700 -0.035 0.000 0.741 313 E HN 0.374 nan 8.360 nan 0.000 0.458 314 M N -0.698 118.835 119.600 -0.110 0.000 2.132 314 M HA -0.034 4.459 4.480 0.022 0.000 0.263 314 M C 1.893 178.104 176.300 -0.149 0.000 1.065 314 M CA 1.189 56.401 55.300 -0.146 0.000 1.122 314 M CB -0.310 32.179 32.600 -0.185 0.000 1.365 314 M HN 0.075 nan 8.290 nan 0.000 0.411 315 V N -0.153 119.684 119.914 -0.128 0.000 2.515 315 V HA -0.215 3.918 4.120 0.022 0.000 0.250 315 V C 2.500 178.546 176.094 -0.080 0.000 1.058 315 V CA 1.593 63.830 62.300 -0.105 0.000 1.064 315 V CB -0.733 31.040 31.823 -0.083 0.000 0.675 315 V HN 0.391 nan 8.190 nan 0.000 0.461 316 R N 0.561 121.019 120.500 -0.069 0.000 2.096 316 R HA -0.082 4.271 4.340 0.022 0.000 0.235 316 R C 2.225 178.491 176.300 -0.057 0.000 1.127 316 R CA 1.463 57.532 56.100 -0.051 0.000 0.968 316 R CB -0.361 29.913 30.300 -0.042 0.000 0.861 316 R HN 0.476 nan 8.270 nan 0.000 0.440 317 K N -0.748 119.604 120.400 -0.080 0.000 2.155 317 K HA -0.022 4.312 4.320 0.022 0.000 0.203 317 K C 2.055 178.608 176.600 -0.079 0.000 1.052 317 K CA 1.229 57.467 56.287 -0.082 0.000 0.948 317 K CB -0.043 32.390 32.500 -0.112 0.000 0.728 317 K HN 0.164 nan 8.250 nan 0.000 0.448 318 M N 0.764 120.299 119.600 -0.110 0.000 2.067 318 M HA -0.186 4.308 4.480 0.022 0.000 0.260 318 M C 1.905 178.190 176.300 -0.025 0.000 1.069 318 M CA 1.717 56.974 55.300 -0.071 0.000 1.117 318 M CB -0.229 32.281 32.600 -0.150 0.000 1.334 318 M HN 0.121 nan 8.290 nan 0.000 0.407 319 E N -0.165 120.011 120.200 -0.039 0.000 2.130 319 E HA -0.287 4.077 4.350 0.022 0.000 0.196 319 E C 1.995 178.577 176.600 -0.031 0.000 0.998 319 E CA 1.359 57.742 56.400 -0.028 0.000 0.806 319 E CB -0.124 29.566 29.700 -0.017 0.000 0.738 319 E HN 0.384 nan 8.360 nan 0.000 0.459 320 Q N 0.440 120.222 119.800 -0.029 0.000 2.030 320 Q HA -0.201 4.153 4.340 0.022 0.000 0.204 320 Q C 2.004 177.993 176.000 -0.018 0.000 0.986 320 Q CA 2.097 57.888 55.803 -0.020 0.000 0.843 320 Q CB -0.351 28.375 28.738 -0.021 0.000 0.904 320 Q HN 0.298 nan 8.270 nan 0.000 0.420 321 A N -0.049 122.751 122.820 -0.033 0.000 1.845 321 A HA -0.208 4.125 4.320 0.022 0.000 0.215 321 A C 2.034 179.556 177.584 -0.103 0.000 1.195 321 A CA 1.945 53.960 52.037 -0.037 0.000 0.616 321 A CB -0.655 18.288 19.000 -0.095 0.000 0.832 321 A HN 0.442 nan 8.150 nan 0.000 0.443 322 M N -1.681 117.715 119.600 -0.340 0.000 2.106 322 M HA -0.088 4.405 4.480 0.022 0.000 0.259 322 M C 1.682 177.969 176.300 -0.022 0.000 1.068 322 M CA 1.787 56.904 55.300 -0.306 0.000 1.100 322 M CB -1.440 31.033 32.600 -0.212 0.000 1.351 322 M HN 1.010 nan 8.290 nan 0.000 0.404 323 G N 0.678 109.470 108.800 -0.013 0.000 2.135 323 G HA2 -0.162 3.812 3.960 0.022 0.000 0.183 323 G HA3 -0.162 3.812 3.960 0.022 0.000 0.183 323 G C -0.037 174.872 174.900 0.015 0.000 1.004 323 G CA -0.270 44.841 45.100 0.017 0.000 0.677 323 G HN 0.370 nan 8.290 nan 0.000 0.512 324 L N 0.138 121.366 121.223 0.009 0.000 2.456 324 L HA 0.621 4.974 4.340 0.022 0.000 0.257 324 L C 1.896 178.772 176.870 0.010 0.000 1.162 324 L CA 0.306 55.157 54.840 0.018 0.000 0.808 324 L CB 0.274 42.350 42.059 0.028 0.000 1.136 324 L HN 0.924 nan 8.230 nan 0.000 0.466 325 G N 1.221 110.028 108.800 0.011 0.000 2.582 325 G HA2 -0.281 3.692 3.960 0.022 0.000 0.300 325 G HA3 -0.281 3.692 3.960 0.022 0.000 0.300 325 G C -0.047 174.854 174.900 0.003 0.000 1.300 325 G CA 0.176 45.278 45.100 0.005 0.000 0.959 325 G HN 0.675 nan 8.290 nan 0.000 0.548 326 R N 0.000 120.500 120.500 -0.000 0.000 2.786 326 R HA 0.000 4.353 4.340 0.022 0.000 0.208 326 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 326 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535