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 1icr_1_B DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTPEQAEQIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGNYVFN ERKMLDASHV VVFCAKTAMD DVWLKLVVDQ DATA SEQUENCE EDADGRFATP EAKAANDKGR KFFADMHRKD LHDDAEWMAK QVYLNVGNFL DATA SEQUENCE LGVAALGLDA VPIEGFDAAI LDAEFGLKEK GYTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPQN ITLTEV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.292 176.300 -0.014 0.000 2.045 2 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 3 I N 1.100 121.662 120.570 -0.014 0.000 2.493 3 I HA -0.139 4.041 4.170 0.015 0.000 0.254 3 I C 1.884 177.994 176.117 -0.013 0.000 1.160 3 I CA 0.794 62.085 61.300 -0.016 0.000 1.445 3 I CB -0.154 37.837 38.000 -0.015 0.000 1.086 3 I HN 0.489 nan 8.210 nan 0.000 0.433 4 I N -0.418 120.147 120.570 -0.009 0.000 2.353 4 I HA -0.183 3.996 4.170 0.015 0.000 0.248 4 I C 2.487 178.600 176.117 -0.007 0.000 1.119 4 I CA 1.024 62.320 61.300 -0.007 0.000 1.417 4 I CB -1.517 36.481 38.000 -0.004 0.000 1.078 4 I HN 0.148 nan 8.210 nan 0.000 0.421 5 S N 0.843 116.539 115.700 -0.008 0.000 2.370 5 S HA -0.120 4.359 4.470 0.015 0.000 0.226 5 S C 2.279 176.874 174.600 -0.009 0.000 1.033 5 S CA 1.143 59.339 58.200 -0.008 0.000 1.011 5 S CB -0.332 62.864 63.200 -0.008 0.000 0.852 5 S HN 0.246 nan 8.310 nan 0.000 0.457 6 V N 2.013 121.920 119.914 -0.013 0.000 2.295 6 V HA -0.222 3.908 4.120 0.015 0.000 0.246 6 V C 2.653 178.737 176.094 -0.016 0.000 1.049 6 V CA 1.772 64.062 62.300 -0.017 0.000 1.024 6 V CB -1.232 30.575 31.823 -0.026 0.000 0.648 6 V HN 0.551 nan 8.190 nan 0.000 0.447 7 A N -0.479 122.333 122.820 -0.014 0.000 1.933 7 A HA -0.125 4.204 4.320 0.015 0.000 0.218 7 A C 2.181 179.762 177.584 -0.005 0.000 1.175 7 A CA 1.697 53.728 52.037 -0.011 0.000 0.628 7 A CB -0.472 18.524 19.000 -0.008 0.000 0.814 7 A HN 0.527 nan 8.150 nan 0.000 0.444 8 L N -1.462 119.759 121.223 -0.004 0.000 2.240 8 L HA -0.042 4.307 4.340 0.015 0.000 0.211 8 L C 2.206 179.075 176.870 -0.002 0.000 1.106 8 L CA 1.076 55.915 54.840 -0.002 0.000 0.793 8 L CB -0.174 41.883 42.059 -0.004 0.000 0.927 8 L HN 0.323 nan 8.230 nan 0.000 0.446 9 K N 0.182 120.581 120.400 -0.001 0.000 2.352 9 K HA 0.056 4.385 4.320 0.015 0.000 0.194 9 K C 0.667 177.284 176.600 0.029 0.000 1.038 9 K CA -0.225 56.063 56.287 0.002 0.000 1.023 9 K CB 0.280 32.779 32.500 -0.002 0.000 0.840 9 K HN 0.300 nan 8.250 nan 0.000 0.519 10 R N 1.937 122.451 120.500 0.024 0.000 2.774 10 R HA 0.081 4.430 4.340 0.015 0.000 0.269 10 R C 0.010 176.361 176.300 0.084 0.000 1.068 10 R CA -0.060 56.059 56.100 0.031 0.000 1.180 10 R CB 0.158 30.443 30.300 -0.026 0.000 1.077 10 R HN 0.090 nan 8.270 nan 0.000 0.513 11 H N -1.864 117.149 119.070 -0.095 0.000 3.003 11 H HA 0.239 4.804 4.556 0.015 0.000 0.327 11 H C -1.594 173.667 175.328 -0.112 0.000 1.353 11 H CA -1.017 54.968 56.048 -0.104 0.000 1.142 11 H CB 1.122 30.801 29.762 -0.139 0.000 1.864 11 H HN 0.569 nan 8.280 nan 0.000 0.529 12 S N 1.563 117.148 115.700 -0.192 0.000 2.422 12 S HA 0.173 4.652 4.470 0.015 0.000 0.283 12 S C -0.105 174.293 174.600 -0.336 0.000 1.163 12 S CA -0.230 57.834 58.200 -0.227 0.000 1.054 12 S CB -0.024 63.135 63.200 -0.068 0.000 0.967 12 S HN 0.511 nan 8.310 nan 0.000 0.499 13 T N 4.953 119.195 114.554 -0.519 0.000 2.870 13 T HA 0.107 4.467 4.350 0.015 0.000 0.300 13 T C 1.208 175.689 174.700 -0.365 0.000 0.989 13 T CA -0.310 61.460 62.100 -0.549 0.000 1.139 13 T CB 0.469 68.800 68.868 -0.894 0.000 0.920 13 T HN 0.400 nan 8.240 nan 0.000 0.537 14 K N 1.145 121.327 120.400 -0.363 0.000 2.352 14 K HA 0.389 4.718 4.320 0.015 0.000 0.194 14 K C 0.490 177.009 176.600 -0.136 0.000 1.038 14 K CA 0.113 56.228 56.287 -0.286 0.000 1.023 14 K CB 0.747 32.845 32.500 -0.671 0.000 0.840 14 K HN 0.645 nan 8.250 nan 0.000 0.519 15 A N 0.836 123.531 122.820 -0.208 0.000 2.488 15 A HA 0.661 4.990 4.320 0.015 0.000 0.295 15 A C -1.398 176.098 177.584 -0.147 0.000 1.045 15 A CA -0.701 51.314 52.037 -0.036 0.000 0.703 15 A CB 0.723 19.738 19.000 0.025 0.000 1.271 15 A HN 0.006 nan 8.150 nan 0.000 0.400 16 F N 0.815 120.804 119.950 0.065 0.000 2.523 16 F HA 0.471 5.007 4.527 0.015 0.000 0.329 16 F C 0.435 176.268 175.800 0.057 0.000 1.061 16 F CA -0.408 57.633 58.000 0.068 0.000 0.967 16 F CB 1.573 40.604 39.000 0.051 0.000 1.218 16 F HN 0.554 nan 8.300 nan 0.000 0.480 17 D N 1.442 121.989 120.400 0.245 0.000 2.380 17 D HA 0.294 4.943 4.640 0.015 0.000 0.230 17 D C 0.758 177.151 176.300 0.156 0.000 1.154 17 D CA 0.034 54.119 54.000 0.142 0.000 0.859 17 D CB 1.563 42.408 40.800 0.075 0.000 1.045 17 D HN 0.645 nan 8.370 nan 0.000 0.495 18 A N 3.029 125.922 122.820 0.121 0.000 2.070 18 A HA -0.165 4.164 4.320 0.015 0.000 0.220 18 A C 2.041 179.666 177.584 0.069 0.000 1.159 18 A CA 1.728 53.818 52.037 0.088 0.000 0.656 18 A CB -0.273 18.766 19.000 0.065 0.000 0.800 18 A HN 0.583 nan 8.150 nan 0.000 0.453 19 S N -0.680 115.057 115.700 0.063 0.000 2.470 19 S HA 0.060 4.539 4.470 0.015 0.000 0.225 19 S C 0.736 175.369 174.600 0.055 0.000 1.006 19 S CA 0.173 58.400 58.200 0.045 0.000 0.934 19 S CB -0.156 63.060 63.200 0.026 0.000 0.778 19 S HN 0.491 nan 8.310 nan 0.000 0.517 20 K N 2.369 122.822 120.400 0.088 0.000 2.273 20 K HA 0.303 4.633 4.320 0.015 0.000 0.287 20 K C -0.503 176.219 176.600 0.203 0.000 1.089 20 K CA -0.319 56.043 56.287 0.125 0.000 0.909 20 K CB 0.605 33.181 32.500 0.127 0.000 1.123 20 K HN 0.134 nan 8.250 nan 0.000 0.473 21 K N 2.282 122.771 120.400 0.149 0.000 2.123 21 K HA 0.337 4.666 4.320 0.015 0.000 0.248 21 K C 0.101 176.790 176.600 0.149 0.000 0.969 21 K CA -1.112 55.264 56.287 0.149 0.000 0.882 21 K CB 1.066 33.633 32.500 0.110 0.000 1.080 21 K HN 0.202 nan 8.250 nan 0.000 0.441 22 L N 1.254 122.541 121.223 0.107 0.000 2.452 22 L HA 0.095 4.444 4.340 0.015 0.000 0.267 22 L C 1.105 177.987 176.870 0.020 0.000 1.188 22 L CA 0.445 55.284 54.840 -0.000 0.000 0.821 22 L CB 0.220 42.130 42.059 -0.247 0.000 1.102 22 L HN 0.781 nan 8.230 nan 0.000 0.470 23 T N -0.338 114.218 114.554 0.002 0.000 2.828 23 T HA 0.258 4.617 4.350 0.015 0.000 0.290 23 T C -1.863 172.828 174.700 -0.014 0.000 1.019 23 T CA -1.433 60.670 62.100 0.005 0.000 1.031 23 T CB 0.689 69.557 68.868 0.000 0.000 1.001 23 T HN 0.438 nan 8.240 nan 0.000 0.531 24 P HA -0.092 nan 4.420 nan 0.000 0.218 24 P C 1.480 178.766 177.300 -0.023 0.000 1.148 24 P CA 1.028 64.127 63.100 -0.001 0.000 0.822 24 P CB 0.091 31.794 31.700 0.005 0.000 0.784 25 E N 0.019 120.203 120.200 -0.027 0.000 2.051 25 E HA -0.245 4.114 4.350 0.015 0.000 0.192 25 E C 1.942 178.507 176.600 -0.058 0.000 0.991 25 E CA 1.183 57.562 56.400 -0.036 0.000 0.799 25 E CB -0.304 29.378 29.700 -0.030 0.000 0.748 25 E HN 0.270 nan 8.360 nan 0.000 0.449 26 Q N -0.038 119.718 119.800 -0.073 0.000 2.124 26 Q HA -0.117 4.232 4.340 0.015 0.000 0.202 26 Q C 2.196 178.098 176.000 -0.164 0.000 0.977 26 Q CA 1.207 56.943 55.803 -0.111 0.000 0.850 26 Q CB -0.133 28.537 28.738 -0.113 0.000 0.901 26 Q HN 0.353 nan 8.270 nan 0.000 0.429 27 A N 1.003 123.713 122.820 -0.183 0.000 1.933 27 A HA -0.240 4.089 4.320 0.015 0.000 0.218 27 A C 1.943 179.461 177.584 -0.111 0.000 1.175 27 A CA 1.706 53.604 52.037 -0.231 0.000 0.628 27 A CB -0.329 18.607 19.000 -0.108 0.000 0.814 27 A HN 0.265 nan 8.150 nan 0.000 0.444 28 E N -0.054 120.104 120.200 -0.070 0.000 2.072 28 E HA -0.140 4.219 4.350 0.015 0.000 0.190 28 E C 2.144 178.714 176.600 -0.050 0.000 0.982 28 E CA 1.472 57.846 56.400 -0.044 0.000 0.803 28 E CB -0.312 29.370 29.700 -0.030 0.000 0.755 28 E HN 0.696 nan 8.360 nan 0.000 0.453 29 Q N -0.026 119.735 119.800 -0.064 0.000 2.124 29 Q HA -0.140 4.209 4.340 0.015 0.000 0.202 29 Q C 2.416 178.381 176.000 -0.059 0.000 0.977 29 Q CA 1.859 57.623 55.803 -0.064 0.000 0.850 29 Q CB -0.433 28.257 28.738 -0.080 0.000 0.901 29 Q HN 0.586 nan 8.270 nan 0.000 0.429 30 I N -1.828 118.701 120.570 -0.069 0.000 2.493 30 I HA -0.190 3.989 4.170 0.015 0.000 0.254 30 I C 1.742 177.876 176.117 0.028 0.000 1.160 30 I CA 1.259 62.570 61.300 0.018 0.000 1.445 30 I CB -0.209 37.822 38.000 0.052 0.000 1.086 30 I HN -0.041 nan 8.210 nan 0.000 0.433 31 K N 1.043 121.404 120.400 -0.065 0.000 2.155 31 K HA -0.050 4.280 4.320 0.015 0.000 0.203 31 K C 2.104 178.641 176.600 -0.105 0.000 1.052 31 K CA 1.826 58.028 56.287 -0.141 0.000 0.948 31 K CB -0.264 32.175 32.500 -0.102 0.000 0.728 31 K HN 0.371 nan 8.250 nan 0.000 0.448 32 T N 2.130 116.676 114.554 -0.014 0.000 2.746 32 T HA -0.086 4.273 4.350 0.015 0.000 0.267 32 T C 1.865 176.630 174.700 0.109 0.000 1.039 32 T CA 0.948 63.103 62.100 0.091 0.000 1.142 32 T CB -0.147 68.754 68.868 0.054 0.000 0.866 32 T HN 0.104 nan 8.240 nan 0.000 0.444 33 L N 0.378 121.624 121.223 0.039 0.000 2.046 33 L HA -0.080 4.269 4.340 0.015 0.000 0.208 33 L C 2.477 179.330 176.870 -0.029 0.000 1.077 33 L CA 1.203 56.082 54.840 0.064 0.000 0.747 33 L CB -0.619 41.507 42.059 0.113 0.000 0.896 33 L HN 0.264 nan 8.230 nan 0.000 0.432 34 L N -0.702 120.364 121.223 -0.261 0.000 2.017 34 L HA -0.266 4.083 4.340 0.015 0.000 0.208 34 L C 2.729 179.199 176.870 -0.667 0.000 1.073 34 L CA 1.505 55.842 54.840 -0.838 0.000 0.745 34 L CB -0.588 40.509 42.059 -1.603 0.000 0.894 34 L HN 0.378 nan 8.230 nan 0.000 0.432 35 Q N -0.339 119.248 119.800 -0.354 0.000 2.079 35 Q HA -0.217 4.133 4.340 0.015 0.000 0.200 35 Q C 1.733 177.636 176.000 -0.161 0.000 0.974 35 Q CA 1.721 57.425 55.803 -0.165 0.000 0.840 35 Q CB -0.082 28.546 28.738 -0.183 0.000 0.898 35 Q HN 0.518 nan 8.270 nan 0.000 0.430 36 Y N 0.518 120.833 120.300 0.025 0.000 2.471 36 Y HA 0.183 4.742 4.550 0.015 0.000 0.286 36 Y C 0.806 176.769 175.900 0.106 0.000 1.188 36 Y CA -0.071 58.075 58.100 0.077 0.000 1.286 36 Y CB 0.486 38.967 38.460 0.035 0.000 1.072 36 Y HN 0.001 nan 8.280 nan 0.000 0.517 37 S N 2.408 118.207 115.700 0.167 0.000 2.568 37 S HA 0.123 4.602 4.470 0.015 0.000 0.282 37 S C -2.003 172.802 174.600 0.341 0.000 1.338 37 S CA -1.360 56.947 58.200 0.178 0.000 1.045 37 S CB 0.382 63.590 63.200 0.013 0.000 0.873 37 S HN 0.101 nan 8.310 nan 0.000 0.516 38 P HA 0.400 nan 4.420 nan 0.000 0.277 38 P C -1.216 176.275 177.300 0.317 0.000 1.271 38 P CA -0.489 62.765 63.100 0.256 0.000 0.795 38 P CB 1.014 32.814 31.700 0.166 0.000 1.101 39 S N -2.176 113.630 115.700 0.176 0.000 2.578 39 S HA 0.271 4.751 4.470 0.015 0.000 0.272 39 S C -0.613 173.987 174.600 0.001 0.000 1.145 39 S CA -0.856 57.384 58.200 0.067 0.000 0.835 39 S CB 0.577 63.694 63.200 -0.137 0.000 1.104 39 S HN 0.435 nan 8.310 nan 0.000 0.458 40 S N 1.979 117.654 115.700 -0.042 0.000 2.544 40 S HA 0.352 4.831 4.470 0.015 0.000 0.290 40 S C 1.349 175.989 174.600 0.067 0.000 1.276 40 S CA 1.177 59.406 58.200 0.049 0.000 1.075 40 S CB -1.026 62.273 63.200 0.165 0.000 0.849 40 S HN 2.457 nan 8.310 nan 0.000 0.494 41 T N 1.954 116.578 114.554 0.117 0.000 5.060 41 T HA -0.327 4.032 4.350 0.015 0.000 0.309 41 T C 0.358 175.112 174.700 0.091 0.000 1.248 41 T CA 1.577 63.764 62.100 0.146 0.000 2.322 41 T CB -2.730 66.297 68.868 0.265 0.000 1.982 41 T HN 1.318 nan 8.240 nan 0.000 0.955 42 N N -0.185 118.536 118.700 0.035 0.000 2.725 42 N HA -0.249 4.500 4.740 0.015 0.000 0.249 42 N C 1.077 176.548 175.510 -0.065 0.000 1.103 42 N CA 1.968 55.016 53.050 -0.004 0.000 0.707 42 N CB -1.484 37.022 38.487 0.032 0.000 1.043 42 N HN 1.241 nan 8.380 nan 0.000 0.553 43 S N -0.857 114.778 115.700 -0.108 0.000 2.419 43 S HA -0.186 4.294 4.470 0.015 0.000 0.233 43 S C 0.726 175.210 174.600 -0.192 0.000 1.016 43 S CA 1.174 59.310 58.200 -0.106 0.000 0.974 43 S CB -0.289 62.792 63.200 -0.198 0.000 0.786 43 S HN 0.547 nan 8.310 nan 0.000 0.492 44 Q N 1.388 120.827 119.800 -0.603 0.000 2.406 44 Q HA -0.116 4.233 4.340 0.015 0.000 0.339 44 Q C -2.197 173.226 176.000 -0.962 0.000 1.337 44 Q CA 0.492 55.505 55.803 -1.318 0.000 0.985 44 Q CB -1.557 26.825 28.738 -0.595 0.000 1.216 44 Q HN 0.602 nan 8.270 nan 0.000 0.415 45 P HA -0.001 nan 4.420 nan 0.000 0.228 45 P C -0.943 176.168 177.300 -0.314 0.000 1.748 45 P CA 0.367 63.131 63.100 -0.561 0.000 0.909 45 P CB -0.724 30.681 31.700 -0.492 0.000 1.882 46 W N -0.436 120.792 121.300 -0.119 0.000 3.047 46 W HA 0.705 5.375 4.660 0.017 0.000 0.341 46 W C -1.669 174.616 176.519 -0.390 0.000 1.225 46 W CA -1.462 55.737 57.345 -0.245 0.000 1.150 46 W CB 0.222 29.461 29.460 -0.369 0.000 1.470 46 W HN -0.008 nan 8.180 nan 0.000 0.578 47 H N -0.147 118.630 119.070 -0.488 0.000 2.996 47 H HA 0.673 5.238 4.556 0.015 0.000 0.368 47 H C -1.897 172.843 175.328 -0.980 0.000 1.185 47 H CA -1.190 54.388 56.048 -0.784 0.000 1.160 47 H CB 1.529 30.648 29.762 -1.070 0.000 1.820 47 H HN 0.296 nan 8.280 nan 0.000 0.547 48 F N 3.855 123.346 119.950 -0.765 0.000 2.520 48 F HA 0.487 5.022 4.527 0.015 0.000 0.322 48 F C -0.443 175.007 175.800 -0.583 0.000 1.103 48 F CA -0.810 56.787 58.000 -0.673 0.000 0.926 48 F CB 1.433 39.986 39.000 -0.746 0.000 1.154 48 F HN 0.280 nan 8.300 nan 0.000 0.453 49 I N 3.521 123.899 120.570 -0.320 0.000 2.382 49 I HA 0.384 4.563 4.170 0.015 0.000 0.286 49 I C -1.026 174.901 176.117 -0.317 0.000 1.002 49 I CA -0.835 60.263 61.300 -0.337 0.000 1.135 49 I CB 1.612 39.291 38.000 -0.535 0.000 1.288 49 I HN 0.247 nan 8.210 nan 0.000 0.448 50 V N 6.269 126.039 119.914 -0.240 0.000 2.311 50 V HA 0.470 4.599 4.120 0.015 0.000 0.275 50 V C 0.496 176.496 176.094 -0.156 0.000 1.022 50 V CA -0.538 61.645 62.300 -0.195 0.000 0.830 50 V CB 1.225 32.963 31.823 -0.143 0.000 1.012 50 V HN 0.799 nan 8.190 nan 0.000 0.452 51 A N 3.758 126.477 122.820 -0.168 0.000 2.269 51 A HA 0.626 4.955 4.320 0.015 0.000 0.302 51 A C 0.923 178.367 177.584 -0.233 0.000 1.266 51 A CA 0.180 52.127 52.037 -0.150 0.000 0.894 51 A CB 0.715 19.652 19.000 -0.106 0.000 1.147 51 A HN 0.993 nan 8.150 nan 0.000 0.537 52 S N 0.966 116.494 115.700 -0.288 0.000 2.589 52 S HA 0.107 4.586 4.470 0.015 0.000 0.235 52 S C 0.870 175.308 174.600 -0.270 0.000 1.051 52 S CA 0.595 58.500 58.200 -0.490 0.000 0.978 52 S CB -0.494 62.261 63.200 -0.742 0.000 0.929 52 S HN 1.054 nan 8.310 nan 0.000 0.523 53 T N 0.358 114.818 114.554 -0.157 0.000 2.899 53 T HA 0.447 4.807 4.350 0.015 0.000 0.284 53 T C 0.792 175.448 174.700 -0.073 0.000 1.004 53 T CA -0.538 61.505 62.100 -0.094 0.000 1.043 53 T CB 1.037 69.871 68.868 -0.057 0.000 1.013 53 T HN -0.063 nan 8.240 nan 0.000 0.518 54 E N 0.875 121.044 120.200 -0.051 0.000 2.110 54 E HA -0.129 4.230 4.350 0.015 0.000 0.193 54 E C 2.039 178.623 176.600 -0.027 0.000 0.988 54 E CA 1.183 57.561 56.400 -0.037 0.000 0.804 54 E CB -0.073 29.612 29.700 -0.025 0.000 0.745 54 E HN 0.703 nan 8.360 nan 0.000 0.458 55 E N 0.025 120.211 120.200 -0.023 0.000 2.106 55 E HA -0.086 4.273 4.350 0.015 0.000 0.192 55 E C 2.169 178.766 176.600 -0.005 0.000 0.984 55 E CA 0.999 57.389 56.400 -0.016 0.000 0.806 55 E CB -0.478 29.212 29.700 -0.017 0.000 0.750 55 E HN 0.341 nan 8.360 nan 0.000 0.458 56 G N 1.780 110.580 108.800 0.000 0.000 2.421 56 G HA2 -0.267 3.703 3.960 0.015 0.000 0.216 56 G HA3 -0.267 3.703 3.960 0.015 0.000 0.216 56 G C 1.629 176.559 174.900 0.049 0.000 1.171 56 G CA 0.683 45.808 45.100 0.042 0.000 0.775 56 G HN 0.215 nan 8.290 nan 0.000 0.543 57 K N 0.560 120.953 120.400 -0.010 0.000 2.097 57 K HA 0.081 4.410 4.320 0.015 0.000 0.205 57 K C 2.908 179.510 176.600 0.003 0.000 1.050 57 K CA 0.841 57.115 56.287 -0.022 0.000 0.938 57 K CB -0.173 32.290 32.500 -0.061 0.000 0.718 57 K HN 0.268 nan 8.250 nan 0.000 0.442 58 A N 1.690 124.511 122.820 0.001 0.000 1.933 58 A HA -0.178 4.151 4.320 0.015 0.000 0.218 58 A C 2.031 179.620 177.584 0.009 0.000 1.175 58 A CA 1.257 53.295 52.037 0.001 0.000 0.628 58 A CB -0.346 18.649 19.000 -0.008 0.000 0.814 58 A HN 0.212 nan 8.150 nan 0.000 0.444 59 R N -0.731 119.778 120.500 0.015 0.000 2.081 59 R HA -0.075 4.274 4.340 0.015 0.000 0.235 59 R C 2.011 178.362 176.300 0.086 0.000 1.131 59 R CA 1.463 57.553 56.100 -0.017 0.000 0.960 59 R CB -0.524 29.717 30.300 -0.099 0.000 0.856 59 R HN 0.405 nan 8.270 nan 0.000 0.436 60 V N 0.992 121.013 119.914 0.179 0.000 2.358 60 V HA -0.189 3.940 4.120 0.015 0.000 0.246 60 V C 2.381 178.519 176.094 0.073 0.000 1.047 60 V CA 1.843 64.244 62.300 0.168 0.000 1.035 60 V CB -0.664 31.187 31.823 0.047 0.000 0.658 60 V HN 0.385 nan 8.190 nan 0.000 0.452 61 A N -0.377 122.469 122.820 0.043 0.000 2.125 61 A HA -0.224 4.105 4.320 0.015 0.000 0.219 61 A C 2.221 179.839 177.584 0.058 0.000 1.156 61 A CA 1.605 53.666 52.037 0.039 0.000 0.671 61 A CB -0.477 18.538 19.000 0.025 0.000 0.794 61 A HN 0.565 nan 8.150 nan 0.000 0.459 62 K N 0.455 120.887 120.400 0.054 0.000 2.211 62 K HA -0.133 4.196 4.320 0.015 0.000 0.204 62 K C 2.153 178.809 176.600 0.093 0.000 1.047 62 K CA 1.482 57.799 56.287 0.051 0.000 0.935 62 K CB -0.193 32.319 32.500 0.021 0.000 0.728 62 K HN 0.697 nan 8.250 nan 0.000 0.452 63 S N 0.198 115.977 115.700 0.132 0.000 2.507 63 S HA -0.015 4.465 4.470 0.015 0.000 0.235 63 S C 1.816 176.565 174.600 0.249 0.000 0.988 63 S CA 0.756 59.081 58.200 0.209 0.000 0.944 63 S CB 0.124 63.494 63.200 0.283 0.000 0.762 63 S HN 0.265 nan 8.310 nan 0.000 0.526 64 A N 0.610 123.549 122.820 0.198 0.000 2.348 64 A HA 0.768 5.097 4.320 0.015 0.000 0.224 64 A C 1.058 178.744 177.584 0.169 0.000 1.227 64 A CA 0.145 52.326 52.037 0.241 0.000 0.885 64 A CB -0.483 18.631 19.000 0.190 0.000 0.933 64 A HN 0.737 nan 8.150 nan 0.000 0.506 65 A N -0.258 122.627 122.820 0.109 0.000 2.520 65 A HA 0.501 4.830 4.320 0.015 0.000 0.245 65 A C 1.416 179.019 177.584 0.031 0.000 1.072 65 A CA 0.829 52.893 52.037 0.045 0.000 0.761 65 A CB -0.615 18.404 19.000 0.032 0.000 1.004 65 A HN 2.090 nan 8.150 nan 0.000 0.499 66 G N 2.262 111.045 108.800 -0.028 0.000 2.848 66 G HA2 -0.281 3.688 3.960 0.015 0.000 0.246 66 G HA3 -0.281 3.688 3.960 0.015 0.000 0.246 66 G C 0.848 175.683 174.900 -0.109 0.000 1.374 66 G CA 0.313 45.379 45.100 -0.057 0.000 0.982 66 G HN 0.721 nan 8.290 nan 0.000 0.563 67 N N 0.229 118.832 118.700 -0.161 0.000 2.364 67 N HA -0.017 4.733 4.740 0.015 0.000 0.183 67 N C 1.223 176.502 175.510 -0.387 0.000 1.022 67 N CA 1.670 54.528 53.050 -0.320 0.000 0.883 67 N CB -0.158 38.026 38.487 -0.505 0.000 0.965 67 N HN 0.537 nan 8.380 nan 0.000 0.438 68 Y N -0.578 119.743 120.300 0.035 0.000 2.681 68 Y HA 0.247 4.806 4.550 0.015 0.000 0.267 68 Y C 1.620 177.539 175.900 0.032 0.000 1.166 68 Y CA -0.580 57.566 58.100 0.078 0.000 1.209 68 Y CB -0.145 38.386 38.460 0.117 0.000 1.161 68 Y HN -0.245 nan 8.280 nan 0.000 0.534 69 V N 0.039 119.944 119.914 -0.016 0.000 2.439 69 V HA -0.339 3.790 4.120 0.015 0.000 0.253 69 V C 1.615 177.610 176.094 -0.165 0.000 1.074 69 V CA 2.217 64.417 62.300 -0.168 0.000 1.076 69 V CB -0.420 31.160 31.823 -0.405 0.000 0.664 69 V HN 0.393 nan 8.190 nan 0.000 0.461 70 F N 0.476 120.508 119.950 0.136 0.000 2.771 70 F HA 0.118 4.654 4.527 0.015 0.000 0.299 70 F C 1.905 177.796 175.800 0.152 0.000 1.177 70 F CA 0.638 58.718 58.000 0.134 0.000 1.450 70 F CB -0.550 38.526 39.000 0.128 0.000 1.114 70 F HN 0.290 nan 8.300 nan 0.000 0.587 71 N N -0.369 118.499 118.700 0.280 0.000 2.236 71 N HA -0.005 4.744 4.740 0.015 0.000 0.196 71 N C 1.596 177.202 175.510 0.160 0.000 1.114 71 N CA 0.225 53.412 53.050 0.228 0.000 0.859 71 N CB 0.052 38.671 38.487 0.221 0.000 0.982 71 N HN 0.359 nan 8.380 nan 0.000 0.493 72 E N 0.772 121.053 120.200 0.135 0.000 2.051 72 E HA -0.071 4.288 4.350 0.015 0.000 0.192 72 E C 1.651 178.303 176.600 0.086 0.000 0.991 72 E CA 0.766 57.218 56.400 0.088 0.000 0.799 72 E CB 0.158 29.892 29.700 0.056 0.000 0.748 72 E HN 0.179 nan 8.360 nan 0.000 0.449 73 R N 1.003 121.575 120.500 0.120 0.000 2.105 73 R HA -0.152 4.197 4.340 0.015 0.000 0.239 73 R C 2.168 178.548 176.300 0.134 0.000 1.135 73 R CA 1.179 57.355 56.100 0.126 0.000 0.967 73 R CB -0.282 30.114 30.300 0.161 0.000 0.861 73 R HN 0.162 nan 8.270 nan 0.000 0.442 74 K N 0.128 120.629 120.400 0.168 0.000 2.063 74 K HA -0.082 4.247 4.320 0.015 0.000 0.208 74 K C 2.153 178.733 176.600 -0.034 0.000 1.048 74 K CA 1.556 57.960 56.287 0.196 0.000 0.928 74 K CB -0.120 32.528 32.500 0.247 0.000 0.713 74 K HN 0.148 nan 8.250 nan 0.000 0.442 75 M N 0.334 119.922 119.600 -0.019 0.000 2.394 75 M HA -0.067 4.422 4.480 0.015 0.000 0.264 75 M C 1.738 177.987 176.300 -0.084 0.000 1.073 75 M CA 1.181 56.433 55.300 -0.081 0.000 1.111 75 M CB 0.014 32.589 32.600 -0.042 0.000 1.401 75 M HN 0.111 nan 8.290 nan 0.000 0.448 76 L N -0.926 120.274 121.223 -0.039 0.000 2.316 76 L HA -0.017 4.332 4.340 0.015 0.000 0.207 76 L C 1.649 178.499 176.870 -0.035 0.000 1.070 76 L CA 0.393 55.215 54.840 -0.029 0.000 0.820 76 L CB -0.288 41.776 42.059 0.008 0.000 0.992 76 L HN 0.143 nan 8.230 nan 0.000 0.466 77 D N 0.948 121.342 120.400 -0.011 0.000 2.234 77 D HA 0.046 4.696 4.640 0.015 0.000 0.205 77 D C 1.072 177.346 176.300 -0.044 0.000 0.962 77 D CA 0.495 54.513 54.000 0.029 0.000 0.855 77 D CB 0.052 40.938 40.800 0.143 0.000 0.951 77 D HN 0.199 nan 8.370 nan 0.000 0.500 78 A N 0.602 123.237 122.820 -0.308 0.000 2.425 78 A HA 0.151 4.481 4.320 0.015 0.000 0.242 78 A C 1.652 179.110 177.584 -0.210 0.000 1.077 78 A CA 0.221 51.926 52.037 -0.554 0.000 0.781 78 A CB 0.742 19.068 19.000 -1.125 0.000 1.020 78 A HN 0.057 nan 8.150 nan 0.000 0.494 79 S N 0.492 116.144 115.700 -0.081 0.000 2.348 79 S HA -0.092 4.387 4.470 0.015 0.000 0.221 79 S C 0.572 175.209 174.600 0.061 0.000 1.033 79 S CA 1.545 59.785 58.200 0.067 0.000 1.010 79 S CB -0.404 62.914 63.200 0.196 0.000 0.891 79 S HN 0.808 nan 8.310 nan 0.000 0.442 80 H N -1.045 117.944 119.070 -0.135 0.000 2.600 80 H HA 0.639 5.204 4.556 0.015 0.000 0.357 80 H C -1.226 174.010 175.328 -0.153 0.000 1.106 80 H CA -0.554 55.422 56.048 -0.120 0.000 1.193 80 H CB 1.854 31.567 29.762 -0.083 0.000 1.594 80 H HN 0.030 nan 8.280 nan 0.000 0.526 81 V N 3.872 123.740 119.914 -0.077 0.000 2.444 81 V HA 0.304 4.433 4.120 0.015 0.000 0.294 81 V C -0.489 175.513 176.094 -0.154 0.000 1.022 81 V CA -0.791 61.435 62.300 -0.123 0.000 0.850 81 V CB 1.751 33.481 31.823 -0.154 0.000 0.992 81 V HN 0.507 nan 8.190 nan 0.000 0.426 82 V N 5.738 125.550 119.914 -0.169 0.000 2.394 82 V HA 0.412 4.541 4.120 0.015 0.000 0.282 82 V C -0.029 175.877 176.094 -0.314 0.000 1.031 82 V CA -0.583 61.518 62.300 -0.333 0.000 0.881 82 V CB 1.818 33.288 31.823 -0.589 0.000 0.982 82 V HN 0.607 nan 8.190 nan 0.000 0.451 83 V N 5.837 125.533 119.914 -0.363 0.000 2.350 83 V HA 0.405 4.534 4.120 0.015 0.000 0.276 83 V C -0.314 175.618 176.094 -0.271 0.000 1.028 83 V CA -0.364 61.764 62.300 -0.286 0.000 0.860 83 V CB 0.870 32.487 31.823 -0.342 0.000 0.990 83 V HN 0.646 nan 8.190 nan 0.000 0.453 84 F N 3.719 123.553 119.950 -0.193 0.000 2.424 84 F HA 0.447 4.983 4.527 0.015 0.000 0.356 84 F C 0.622 176.363 175.800 -0.099 0.000 1.110 84 F CA -0.103 57.821 58.000 -0.126 0.000 1.161 84 F CB 0.774 39.679 39.000 -0.159 0.000 1.115 84 F HN 0.414 nan 8.300 nan 0.000 0.507 85 C N 2.634 121.933 119.300 -0.001 0.000 2.561 85 C HA 0.908 5.377 4.460 0.015 0.000 0.319 85 C C 0.164 175.222 174.990 0.114 0.000 1.198 85 C CA -0.965 58.085 59.018 0.053 0.000 1.665 85 C CB 0.934 28.670 27.740 -0.007 0.000 2.258 85 C HN 0.913 nan 8.230 nan 0.000 0.493 86 A N 1.866 124.780 122.820 0.156 0.000 2.337 86 A HA 0.699 5.029 4.320 0.015 0.000 0.331 86 A C -0.479 177.142 177.584 0.062 0.000 1.137 86 A CA -0.589 51.519 52.037 0.118 0.000 0.807 86 A CB 0.579 19.631 19.000 0.086 0.000 1.250 86 A HN 0.886 nan 8.150 nan 0.000 0.468 87 K N 0.376 120.697 120.400 -0.133 0.000 2.319 87 K HA 0.212 4.542 4.320 0.015 0.000 0.265 87 K C 1.003 177.437 176.600 -0.277 0.000 1.000 87 K CA 0.676 56.698 56.287 -0.442 0.000 0.943 87 K CB 0.495 32.601 32.500 -0.656 0.000 0.950 87 K HN 0.815 nan 8.250 nan 0.000 0.485 88 T N -1.753 112.622 114.554 -0.299 0.000 3.065 88 T HA 0.254 4.613 4.350 0.015 0.000 0.252 88 T C 0.368 174.984 174.700 -0.139 0.000 1.099 88 T CA -0.165 61.839 62.100 -0.160 0.000 1.063 88 T CB 0.283 69.073 68.868 -0.130 0.000 0.948 88 T HN 0.554 nan 8.240 nan 0.000 0.506 89 A N 0.917 123.617 122.820 -0.200 0.000 2.577 89 A HA 0.705 5.034 4.320 0.015 0.000 0.297 89 A C -1.095 176.385 177.584 -0.173 0.000 1.060 89 A CA -0.948 51.008 52.037 -0.135 0.000 0.697 89 A CB 1.288 20.227 19.000 -0.102 0.000 1.281 89 A HN 0.221 nan 8.150 nan 0.000 0.402 90 M N 3.825 123.375 119.600 -0.082 0.000 2.206 90 M HA 0.281 4.770 4.480 0.015 0.000 0.353 90 M C -0.307 176.002 176.300 0.015 0.000 1.242 90 M CA -0.942 54.326 55.300 -0.053 0.000 1.179 90 M CB -0.439 32.199 32.600 0.063 0.000 1.374 90 M HN 0.694 nan 8.290 nan 0.000 0.427 91 D N 2.120 122.527 120.400 0.012 0.000 2.312 91 D HA 0.098 4.747 4.640 0.015 0.000 0.248 91 D C -0.352 176.017 176.300 0.115 0.000 1.086 91 D CA -0.461 53.571 54.000 0.053 0.000 0.948 91 D CB 0.949 41.771 40.800 0.035 0.000 1.162 91 D HN 0.443 nan 8.370 nan 0.000 0.446 92 D N 0.726 121.177 120.400 0.084 0.000 2.178 92 D HA -0.114 4.535 4.640 0.015 0.000 0.201 92 D C 2.126 178.484 176.300 0.096 0.000 0.980 92 D CA 0.640 54.691 54.000 0.085 0.000 0.842 92 D CB 0.024 40.855 40.800 0.052 0.000 0.948 92 D HN 0.224 nan 8.370 nan 0.000 0.472 93 V N 0.614 120.589 119.914 0.103 0.000 2.407 93 V HA -0.200 3.929 4.120 0.015 0.000 0.248 93 V C 2.148 178.318 176.094 0.128 0.000 1.055 93 V CA 1.220 63.578 62.300 0.097 0.000 1.049 93 V CB -0.364 31.520 31.823 0.101 0.000 0.662 93 V HN 0.408 nan 8.190 nan 0.000 0.455 94 W N 0.161 121.455 121.300 -0.009 0.000 2.409 94 W HA -0.080 4.588 4.660 0.013 0.000 0.299 94 W C 2.129 178.644 176.519 -0.007 0.000 1.203 94 W CA 1.250 58.585 57.345 -0.015 0.000 1.298 94 W CB -0.137 29.299 29.460 -0.040 0.000 1.127 94 W HN 0.242 nan 8.180 nan 0.000 0.528 95 L N 0.705 122.046 121.223 0.197 0.000 2.042 95 L HA -0.263 4.086 4.340 0.015 0.000 0.210 95 L C 2.584 179.469 176.870 0.025 0.000 1.076 95 L CA 1.748 56.658 54.840 0.118 0.000 0.749 95 L CB -0.938 41.203 42.059 0.136 0.000 0.893 95 L HN -0.113 nan 8.230 nan 0.000 0.432 96 K N 0.222 120.630 120.400 0.013 0.000 2.097 96 K HA -0.197 4.132 4.320 0.015 0.000 0.205 96 K C 2.162 178.726 176.600 -0.061 0.000 1.050 96 K CA 0.926 57.206 56.287 -0.011 0.000 0.938 96 K CB -0.009 32.491 32.500 -0.000 0.000 0.718 96 K HN 0.046 nan 8.250 nan 0.000 0.442 97 L N 0.839 121.982 121.223 -0.135 0.000 2.012 97 L HA -0.187 4.163 4.340 0.015 0.000 0.210 97 L C 2.008 178.731 176.870 -0.247 0.000 1.073 97 L CA 1.478 56.176 54.840 -0.236 0.000 0.748 97 L CB -0.390 41.401 42.059 -0.446 0.000 0.891 97 L HN -0.012 nan 8.230 nan 0.000 0.431 98 V N -1.633 118.115 119.914 -0.276 0.000 2.261 98 V HA -0.255 3.874 4.120 0.015 0.000 0.246 98 V C 2.454 178.529 176.094 -0.032 0.000 1.047 98 V CA 1.689 63.879 62.300 -0.183 0.000 1.015 98 V CB -0.500 31.240 31.823 -0.138 0.000 0.642 98 V HN 0.396 nan 8.190 nan 0.000 0.446 99 V N 0.056 119.987 119.914 0.028 0.000 2.515 99 V HA -0.215 3.914 4.120 0.015 0.000 0.250 99 V C 2.151 178.343 176.094 0.164 0.000 1.058 99 V CA 2.305 64.690 62.300 0.142 0.000 1.064 99 V CB -0.433 31.444 31.823 0.089 0.000 0.675 99 V HN 0.581 nan 8.190 nan 0.000 0.461 100 D N -0.674 119.760 120.400 0.058 0.000 2.178 100 D HA -0.154 4.495 4.640 0.015 0.000 0.202 100 D C 2.081 178.406 176.300 0.042 0.000 0.974 100 D CA 1.364 55.395 54.000 0.051 0.000 0.841 100 D CB -0.093 40.709 40.800 0.002 0.000 0.953 100 D HN 0.528 nan 8.370 nan 0.000 0.478 101 Q N 0.986 120.785 119.800 -0.002 0.000 2.123 101 Q HA -0.087 4.262 4.340 0.015 0.000 0.199 101 Q C 1.756 177.748 176.000 -0.013 0.000 0.966 101 Q CA 1.286 57.073 55.803 -0.026 0.000 0.845 101 Q CB -0.025 28.668 28.738 -0.074 0.000 0.907 101 Q HN 0.260 nan 8.270 nan 0.000 0.439 102 E N -0.026 120.181 120.200 0.010 0.000 2.110 102 E HA -0.193 4.166 4.350 0.015 0.000 0.193 102 E C 1.434 177.947 176.600 -0.146 0.000 0.988 102 E CA 1.244 57.592 56.400 -0.088 0.000 0.804 102 E CB -0.085 29.567 29.700 -0.079 0.000 0.745 102 E HN 0.465 nan 8.360 nan 0.000 0.458 103 D N 0.554 121.031 120.400 0.128 0.000 2.117 103 D HA -0.092 4.557 4.640 0.015 0.000 0.198 103 D C 1.890 178.230 176.300 0.067 0.000 0.982 103 D CA 1.423 55.556 54.000 0.222 0.000 0.828 103 D CB -0.066 40.934 40.800 0.334 0.000 0.967 103 D HN 0.101 nan 8.370 nan 0.000 0.464 104 A N 0.246 123.091 122.820 0.041 0.000 1.972 104 A HA -0.149 4.180 4.320 0.015 0.000 0.219 104 A C 1.747 179.328 177.584 -0.006 0.000 1.169 104 A CA 1.664 53.711 52.037 0.016 0.000 0.635 104 A CB -0.402 18.603 19.000 0.008 0.000 0.810 104 A HN 0.188 nan 8.150 nan 0.000 0.446 105 D N -1.146 119.235 120.400 -0.032 0.000 2.349 105 D HA 0.222 4.872 4.640 0.015 0.000 0.224 105 D C 1.248 177.510 176.300 -0.064 0.000 1.029 105 D CA 1.065 55.040 54.000 -0.042 0.000 0.879 105 D CB -0.025 40.747 40.800 -0.047 0.000 0.906 105 D HN 0.598 nan 8.370 nan 0.000 0.528 106 G N 1.646 110.400 108.800 -0.075 0.000 2.171 106 G HA2 -0.345 3.625 3.960 0.015 0.000 0.238 106 G HA3 -0.345 3.625 3.960 0.015 0.000 0.238 106 G C 0.983 175.792 174.900 -0.152 0.000 1.039 106 G CA -0.097 44.959 45.100 -0.074 0.000 0.759 106 G HN 0.326 nan 8.290 nan 0.000 0.501 107 R N -1.192 119.099 120.500 -0.348 0.000 2.297 107 R HA 0.280 4.629 4.340 0.015 0.000 0.197 107 R C 0.146 176.109 176.300 -0.561 0.000 0.943 107 R CA 0.427 56.222 56.100 -0.508 0.000 1.038 107 R CB 0.175 30.050 30.300 -0.708 0.000 0.957 107 R HN 0.451 nan 8.270 nan 0.000 0.484 108 F N -1.117 118.842 119.950 0.015 0.000 2.467 108 F HA 0.368 4.904 4.527 0.014 0.000 0.336 108 F C 0.911 176.718 175.800 0.012 0.000 1.123 108 F CA -0.971 57.037 58.000 0.014 0.000 0.964 108 F CB 1.723 40.731 39.000 0.013 0.000 1.136 108 F HN -0.160 nan 8.300 nan 0.000 0.447 109 A N 1.643 124.579 122.820 0.193 0.000 2.081 109 A HA 0.196 4.525 4.320 0.015 0.000 0.214 109 A C 0.786 178.427 177.584 0.094 0.000 1.158 109 A CA 1.107 53.209 52.037 0.108 0.000 0.724 109 A CB -0.284 18.761 19.000 0.076 0.000 0.826 109 A HN 0.718 nan 8.150 nan 0.000 0.463 110 T N -5.790 108.828 114.554 0.106 0.000 2.843 110 T HA 0.496 4.855 4.350 0.015 0.000 0.302 110 T C -2.569 172.148 174.700 0.029 0.000 1.232 110 T CA -1.029 61.105 62.100 0.057 0.000 1.009 110 T CB 1.961 70.850 68.868 0.034 0.000 1.254 110 T HN -0.110 nan 8.240 nan 0.000 0.504 111 P HA -0.099 nan 4.420 nan 0.000 0.220 111 P C 1.164 178.415 177.300 -0.081 0.000 1.148 111 P CA 1.115 64.191 63.100 -0.040 0.000 0.803 111 P CB 0.188 31.873 31.700 -0.024 0.000 0.782 112 E N 0.797 120.966 120.200 -0.052 0.000 2.106 112 E HA -0.104 4.255 4.350 0.015 0.000 0.192 112 E C 2.125 178.672 176.600 -0.089 0.000 0.984 112 E CA 1.254 57.618 56.400 -0.060 0.000 0.806 112 E CB -1.252 28.430 29.700 -0.030 0.000 0.750 112 E HN 0.186 nan 8.360 nan 0.000 0.458 113 A N 2.221 125.000 122.820 -0.069 0.000 1.902 113 A HA -0.195 4.134 4.320 0.015 0.000 0.217 113 A C 2.241 179.620 177.584 -0.341 0.000 1.181 113 A CA 1.883 53.885 52.037 -0.059 0.000 0.623 113 A CB -0.512 18.552 19.000 0.106 0.000 0.818 113 A HN 0.237 nan 8.150 nan 0.000 0.443 114 K N -0.307 119.737 120.400 -0.595 0.000 2.025 114 K HA -0.056 4.273 4.320 0.015 0.000 0.207 114 K C 2.152 178.399 176.600 -0.589 0.000 1.049 114 K CA 1.189 56.772 56.287 -1.174 0.000 0.933 114 K CB -0.340 31.713 32.500 -0.746 0.000 0.714 114 K HN 0.339 nan 8.250 nan 0.000 0.438 115 A N 1.026 123.661 122.820 -0.308 0.000 1.933 115 A HA -0.102 4.227 4.320 0.015 0.000 0.218 115 A C 2.294 179.798 177.584 -0.135 0.000 1.175 115 A CA 1.855 53.787 52.037 -0.175 0.000 0.628 115 A CB -0.727 18.207 19.000 -0.110 0.000 0.814 115 A HN 0.498 nan 8.150 nan 0.000 0.444 116 A N 0.123 122.863 122.820 -0.132 0.000 1.930 116 A HA -0.190 4.139 4.320 0.015 0.000 0.217 116 A C 2.081 179.639 177.584 -0.043 0.000 1.175 116 A CA 1.649 53.644 52.037 -0.069 0.000 0.627 116 A CB -0.637 18.337 19.000 -0.043 0.000 0.815 116 A HN 0.644 nan 8.150 nan 0.000 0.443 117 N N 0.097 118.742 118.700 -0.092 0.000 2.142 117 N HA -0.204 4.546 4.740 0.015 0.000 0.186 117 N C 1.525 177.054 175.510 0.031 0.000 1.023 117 N CA 1.911 54.968 53.050 0.012 0.000 0.852 117 N CB -0.255 38.257 38.487 0.042 0.000 0.998 117 N HN 0.540 nan 8.380 nan 0.000 0.424 118 D N 0.445 120.815 120.400 -0.049 0.000 2.117 118 D HA -0.141 4.509 4.640 0.015 0.000 0.198 118 D C 2.132 178.457 176.300 0.042 0.000 0.982 118 D CA 1.119 55.121 54.000 0.003 0.000 0.828 118 D CB -0.025 40.749 40.800 -0.044 0.000 0.967 118 D HN 0.214 nan 8.370 nan 0.000 0.464 119 K N -0.483 119.927 120.400 0.017 0.000 2.057 119 K HA -0.086 4.243 4.320 0.015 0.000 0.207 119 K C 2.146 178.795 176.600 0.081 0.000 1.049 119 K CA 1.449 57.757 56.287 0.034 0.000 0.931 119 K CB -0.397 32.101 32.500 -0.003 0.000 0.714 119 K HN 0.234 nan 8.250 nan 0.000 0.440 120 G N 0.986 109.841 108.800 0.092 0.000 2.402 120 G HA2 -0.266 3.703 3.960 0.015 0.000 0.216 120 G HA3 -0.266 3.703 3.960 0.015 0.000 0.216 120 G C 1.562 176.656 174.900 0.324 0.000 1.162 120 G CA 0.683 45.882 45.100 0.164 0.000 0.777 120 G HN 0.317 nan 8.290 nan 0.000 0.539 121 R N 0.373 121.041 120.500 0.280 0.000 2.081 121 R HA -0.072 4.277 4.340 0.015 0.000 0.235 121 R C 2.449 178.927 176.300 0.296 0.000 1.131 121 R CA 1.750 58.048 56.100 0.330 0.000 0.960 121 R CB -0.176 30.270 30.300 0.242 0.000 0.856 121 R HN 0.260 nan 8.270 nan 0.000 0.436 122 K N 0.108 120.625 120.400 0.195 0.000 2.097 122 K HA -0.161 4.168 4.320 0.015 0.000 0.206 122 K C 1.706 178.355 176.600 0.082 0.000 1.049 122 K CA 1.492 57.858 56.287 0.130 0.000 0.933 122 K CB -0.581 31.970 32.500 0.085 0.000 0.717 122 K HN 0.227 nan 8.250 nan 0.000 0.442 123 F N -0.131 119.768 119.950 -0.084 0.000 2.102 123 F HA -0.104 4.418 4.527 -0.008 0.000 0.298 123 F C 1.481 177.064 175.800 -0.363 0.000 1.105 123 F CA 1.658 59.497 58.000 -0.269 0.000 1.239 123 F CB -0.258 38.487 39.000 -0.425 0.000 0.991 123 F HN 0.032 nan 8.300 nan 0.000 0.474 124 F N 0.006 120.033 119.950 0.128 0.000 2.293 124 F HA 0.015 4.545 4.527 0.005 0.000 0.297 124 F C 2.509 178.190 175.800 -0.198 0.000 1.089 124 F CA 0.792 58.750 58.000 -0.069 0.000 1.377 124 F CB -0.977 38.079 39.000 0.093 0.000 1.051 124 F HN 0.056 nan 8.300 nan 0.000 0.511 125 A N 0.035 122.935 122.820 0.132 0.000 1.902 125 A HA -0.186 4.143 4.320 0.015 0.000 0.217 125 A C 1.880 179.450 177.584 -0.024 0.000 1.181 125 A CA 2.056 54.180 52.037 0.144 0.000 0.623 125 A CB -0.707 18.442 19.000 0.249 0.000 0.818 125 A HN 0.226 nan 8.150 nan 0.000 0.443 126 D N -0.805 119.517 120.400 -0.130 0.000 2.144 126 D HA -0.140 4.510 4.640 0.015 0.000 0.200 126 D C 1.911 178.015 176.300 -0.327 0.000 0.978 126 D CA 1.410 55.283 54.000 -0.211 0.000 0.833 126 D CB -0.364 40.286 40.800 -0.250 0.000 0.961 126 D HN 0.532 nan 8.370 nan 0.000 0.470 127 M N 0.074 119.381 119.600 -0.488 0.000 2.080 127 M HA -0.208 4.281 4.480 0.015 0.000 0.260 127 M C 1.978 177.987 176.300 -0.485 0.000 1.068 127 M CA 1.602 56.568 55.300 -0.557 0.000 1.109 127 M CB -0.066 32.128 32.600 -0.676 0.000 1.342 127 M HN 0.071 nan 8.290 nan 0.000 0.405 128 H N -0.601 118.241 119.070 -0.381 0.000 2.389 128 H HA -0.122 4.448 4.556 0.024 0.000 0.299 128 H C 2.226 177.418 175.328 -0.227 0.000 1.081 128 H CA 1.859 57.705 56.048 -0.338 0.000 1.345 128 H CB -0.330 29.141 29.762 -0.486 0.000 1.393 128 H HN 0.489 nan 8.280 nan 0.000 0.520 129 R N 1.219 121.666 120.500 -0.089 0.000 2.062 129 R HA -0.058 4.291 4.340 0.015 0.000 0.226 129 R C 1.858 178.014 176.300 -0.241 0.000 1.125 129 R CA 1.192 57.234 56.100 -0.096 0.000 0.966 129 R CB 0.245 30.519 30.300 -0.045 0.000 0.861 129 R HN 0.180 nan 8.270 nan 0.000 0.433 130 K N -0.687 119.534 120.400 -0.298 0.000 2.284 130 K HA 0.041 4.370 4.320 0.015 0.000 0.198 130 K C 0.918 177.177 176.600 -0.568 0.000 1.048 130 K CA 0.976 57.050 56.287 -0.355 0.000 0.987 130 K CB 0.411 32.777 32.500 -0.223 0.000 0.800 130 K HN 0.218 nan 8.250 nan 0.000 0.486 131 D N 0.283 120.372 120.400 -0.519 0.000 2.597 131 D HA 0.060 4.709 4.640 0.015 0.000 0.261 131 D C 1.772 177.882 176.300 -0.317 0.000 1.023 131 D CA 0.517 54.280 54.000 -0.395 0.000 0.927 131 D CB 0.262 40.902 40.800 -0.267 0.000 1.168 131 D HN 0.022 nan 8.370 nan 0.000 0.491 132 L N 0.028 121.069 121.223 -0.302 0.000 2.446 132 L HA 0.091 4.440 4.340 0.015 0.000 0.219 132 L C -0.107 176.780 176.870 0.029 0.000 1.116 132 L CA 0.243 55.020 54.840 -0.105 0.000 0.844 132 L CB -0.558 41.415 42.059 -0.143 0.000 0.970 132 L HN 0.089 nan 8.230 nan 0.000 0.457 133 H N 0.334 119.392 119.070 -0.020 0.000 2.713 133 H HA -0.175 4.391 4.556 0.015 0.000 0.311 133 H C -0.033 175.318 175.328 0.038 0.000 1.175 133 H CA 0.796 56.848 56.048 0.006 0.000 1.143 133 H CB -1.494 28.265 29.762 -0.005 0.000 1.434 133 H HN 0.604 nan 8.280 nan 0.000 0.418 134 D N -0.766 119.710 120.400 0.127 0.000 2.692 134 D HA -0.002 4.648 4.640 0.015 0.000 0.290 134 D C 1.101 177.510 176.300 0.183 0.000 1.455 134 D CA 0.323 54.414 54.000 0.151 0.000 0.796 134 D CB -0.086 40.811 40.800 0.163 0.000 1.131 134 D HN 0.428 nan 8.370 nan 0.000 0.467 135 D N 1.327 121.828 120.400 0.167 0.000 2.149 135 D HA -0.220 4.429 4.640 0.015 0.000 0.198 135 D C 1.730 178.137 176.300 0.178 0.000 0.990 135 D CA 1.303 55.438 54.000 0.225 0.000 0.839 135 D CB -0.345 40.562 40.800 0.177 0.000 0.948 135 D HN 0.261 nan 8.370 nan 0.000 0.460 136 A N 1.162 124.044 122.820 0.104 0.000 1.902 136 A HA -0.230 4.099 4.320 0.015 0.000 0.217 136 A C 2.250 179.876 177.584 0.068 0.000 1.181 136 A CA 1.837 53.908 52.037 0.058 0.000 0.623 136 A CB -0.808 18.216 19.000 0.040 0.000 0.818 136 A HN 0.400 nan 8.150 nan 0.000 0.443 137 E N -1.702 118.555 120.200 0.095 0.000 2.106 137 E HA -0.237 4.122 4.350 0.015 0.000 0.192 137 E C 1.799 178.469 176.600 0.117 0.000 0.984 137 E CA 1.283 57.735 56.400 0.087 0.000 0.806 137 E CB -0.302 29.450 29.700 0.087 0.000 0.750 137 E HN 0.745 nan 8.360 nan 0.000 0.458 138 W N 1.209 122.458 121.300 -0.086 0.000 2.358 138 W HA -0.156 4.521 4.660 0.028 0.000 0.303 138 W C 1.978 178.424 176.519 -0.123 0.000 1.208 138 W CA 1.743 58.977 57.345 -0.186 0.000 1.274 138 W CB -0.319 28.845 29.460 -0.493 0.000 1.138 138 W HN 0.065 nan 8.180 nan 0.000 0.515 139 M N 0.031 119.521 119.600 -0.184 0.000 2.175 139 M HA -0.101 4.388 4.480 0.015 0.000 0.264 139 M C 2.309 178.539 176.300 -0.117 0.000 1.063 139 M CA 1.763 56.869 55.300 -0.322 0.000 1.119 139 M CB -0.896 31.565 32.600 -0.232 0.000 1.377 139 M HN 0.092 nan 8.290 nan 0.000 0.415 140 A N 0.689 123.508 122.820 -0.002 0.000 1.972 140 A HA -0.164 4.165 4.320 0.015 0.000 0.219 140 A C 2.095 179.778 177.584 0.165 0.000 1.169 140 A CA 1.612 53.718 52.037 0.115 0.000 0.635 140 A CB -0.480 18.588 19.000 0.114 0.000 0.810 140 A HN 0.418 nan 8.150 nan 0.000 0.446 141 K N -0.584 119.849 120.400 0.055 0.000 2.097 141 K HA -0.148 4.182 4.320 0.015 0.000 0.206 141 K C 2.215 178.877 176.600 0.103 0.000 1.049 141 K CA 1.395 57.720 56.287 0.064 0.000 0.933 141 K CB -0.113 32.411 32.500 0.041 0.000 0.717 141 K HN 0.429 nan 8.250 nan 0.000 0.442 142 Q N 0.322 120.128 119.800 0.010 0.000 2.119 142 Q HA -0.098 4.251 4.340 0.015 0.000 0.201 142 Q C 2.260 178.455 176.000 0.325 0.000 0.972 142 Q CA 1.053 56.911 55.803 0.093 0.000 0.847 142 Q CB -0.434 28.240 28.738 -0.107 0.000 0.903 142 Q HN 0.151 nan 8.270 nan 0.000 0.433 143 V N 0.154 120.259 119.914 0.317 0.000 2.358 143 V HA -0.242 3.887 4.120 0.015 0.000 0.246 143 V C 1.941 178.112 176.094 0.128 0.000 1.047 143 V CA 1.519 64.018 62.300 0.331 0.000 1.035 143 V CB -0.748 31.243 31.823 0.280 0.000 0.658 143 V HN 0.215 nan 8.190 nan 0.000 0.452 144 Y N -0.360 119.956 120.300 0.026 0.000 2.274 144 Y HA -0.183 4.377 4.550 0.016 0.000 0.290 144 Y C 2.239 178.115 175.900 -0.040 0.000 1.145 144 Y CA 1.608 59.679 58.100 -0.049 0.000 1.203 144 Y CB -0.262 38.186 38.460 -0.019 0.000 0.984 144 Y HN 0.159 nan 8.280 nan 0.000 0.533 145 L N -0.176 121.150 121.223 0.171 0.000 2.046 145 L HA -0.262 4.087 4.340 0.015 0.000 0.208 145 L C 2.149 179.064 176.870 0.074 0.000 1.077 145 L CA 1.873 56.788 54.840 0.125 0.000 0.747 145 L CB -0.454 41.697 42.059 0.153 0.000 0.896 145 L HN 0.269 nan 8.230 nan 0.000 0.432 146 N N -1.124 117.620 118.700 0.074 0.000 2.069 146 N HA -0.214 4.535 4.740 0.015 0.000 0.191 146 N C 1.756 177.222 175.510 -0.073 0.000 1.031 146 N CA 1.679 54.721 53.050 -0.013 0.000 0.852 146 N CB 0.014 38.420 38.487 -0.136 0.000 1.018 146 N HN 0.186 nan 8.380 nan 0.000 0.423 147 V N 0.336 120.045 119.914 -0.341 0.000 2.332 147 V HA -0.179 3.950 4.120 0.015 0.000 0.248 147 V C 2.379 178.367 176.094 -0.177 0.000 1.055 147 V CA 2.074 64.013 62.300 -0.602 0.000 1.038 147 V CB -1.251 30.040 31.823 -0.887 0.000 0.651 147 V HN 0.555 nan 8.190 nan 0.000 0.450 148 G N -0.024 108.722 108.800 -0.090 0.000 2.418 148 G HA2 -0.338 3.631 3.960 0.015 0.000 0.217 148 G HA3 -0.338 3.631 3.960 0.015 0.000 0.217 148 G C 1.535 176.441 174.900 0.011 0.000 1.158 148 G CA 0.972 46.061 45.100 -0.018 0.000 0.771 148 G HN 0.530 nan 8.290 nan 0.000 0.545 149 N N 0.084 118.805 118.700 0.035 0.000 2.084 149 N HA -0.142 4.607 4.740 0.015 0.000 0.190 149 N C 2.060 177.607 175.510 0.061 0.000 1.030 149 N CA 1.216 54.295 53.050 0.048 0.000 0.849 149 N CB -0.308 38.219 38.487 0.067 0.000 1.012 149 N HN 0.326 nan 8.380 nan 0.000 0.423 150 F N 1.708 121.618 119.950 -0.066 0.000 2.102 150 F HA -0.095 4.441 4.527 0.015 0.000 0.298 150 F C 2.350 178.115 175.800 -0.058 0.000 1.105 150 F CA 1.079 59.050 58.000 -0.049 0.000 1.239 150 F CB -0.189 38.836 39.000 0.040 0.000 0.991 150 F HN -0.000 nan 8.300 nan 0.000 0.474 151 L N -0.460 120.758 121.223 -0.008 0.000 2.042 151 L HA -0.229 4.120 4.340 0.015 0.000 0.210 151 L C 2.361 179.142 176.870 -0.148 0.000 1.076 151 L CA 0.940 55.719 54.840 -0.101 0.000 0.749 151 L CB -0.787 41.249 42.059 -0.039 0.000 0.893 151 L HN 0.278 nan 8.230 nan 0.000 0.432 152 L N 0.056 121.218 121.223 -0.102 0.000 2.109 152 L HA 0.002 4.352 4.340 0.015 0.000 0.207 152 L C 2.351 179.143 176.870 -0.130 0.000 1.086 152 L CA 1.888 56.673 54.840 -0.091 0.000 0.760 152 L CB -0.965 41.064 42.059 -0.050 0.000 0.910 152 L HN 0.104 nan 8.230 nan 0.000 0.437 153 G N -0.594 108.107 108.800 -0.165 0.000 2.421 153 G HA2 -0.241 3.728 3.960 0.015 0.000 0.216 153 G HA3 -0.241 3.728 3.960 0.015 0.000 0.216 153 G C 1.582 176.322 174.900 -0.266 0.000 1.171 153 G CA 1.564 46.548 45.100 -0.193 0.000 0.775 153 G HN 0.456 nan 8.290 nan 0.000 0.543 154 V N -0.890 118.768 119.914 -0.427 0.000 2.515 154 V HA 0.125 4.254 4.120 0.015 0.000 0.250 154 V C 2.917 178.867 176.094 -0.241 0.000 1.058 154 V CA 1.831 63.886 62.300 -0.408 0.000 1.064 154 V CB -0.996 30.472 31.823 -0.592 0.000 0.675 154 V HN 0.407 nan 8.190 nan 0.000 0.461 155 A N 0.892 123.594 122.820 -0.197 0.000 1.933 155 A HA 0.118 4.447 4.320 0.015 0.000 0.218 155 A C 2.443 179.971 177.584 -0.093 0.000 1.175 155 A CA 2.092 54.056 52.037 -0.123 0.000 0.628 155 A CB -1.017 17.924 19.000 -0.098 0.000 0.814 155 A HN 0.987 nan 8.150 nan 0.000 0.444 156 A N -0.711 122.049 122.820 -0.101 0.000 2.121 156 A HA 0.148 4.477 4.320 0.015 0.000 0.218 156 A C 1.868 179.408 177.584 -0.073 0.000 1.154 156 A CA 1.016 53.008 52.037 -0.075 0.000 0.679 156 A CB -0.432 18.524 19.000 -0.073 0.000 0.795 156 A HN 0.461 nan 8.150 nan 0.000 0.458 157 L N -1.393 119.771 121.223 -0.099 0.000 2.591 157 L HA 0.186 4.535 4.340 0.015 0.000 0.228 157 L C 1.573 178.410 176.870 -0.056 0.000 1.133 157 L CA 0.552 55.340 54.840 -0.087 0.000 0.880 157 L CB -0.086 41.898 42.059 -0.125 0.000 1.033 157 L HN 0.557 nan 8.230 nan 0.000 0.450 158 G N 0.648 109.420 108.800 -0.047 0.000 2.137 158 G HA2 -0.249 3.720 3.960 0.015 0.000 0.237 158 G HA3 -0.249 3.720 3.960 0.015 0.000 0.237 158 G C -0.049 174.852 174.900 0.002 0.000 1.002 158 G CA -0.206 44.894 45.100 -0.001 0.000 0.702 158 G HN 0.214 nan 8.290 nan 0.000 0.515 159 L N 0.369 121.541 121.223 -0.085 0.000 2.331 159 L HA 0.556 4.905 4.340 0.015 0.000 0.275 159 L C -0.084 176.710 176.870 -0.127 0.000 1.022 159 L CA -1.197 53.539 54.840 -0.173 0.000 0.812 159 L CB 1.232 43.154 42.059 -0.227 0.000 1.257 159 L HN -0.030 nan 8.230 nan 0.000 0.435 160 D N 1.127 121.464 120.400 -0.105 0.000 2.312 160 D HA 0.725 5.375 4.640 0.015 0.000 0.248 160 D C -0.368 175.957 176.300 0.042 0.000 1.086 160 D CA 0.116 54.079 54.000 -0.062 0.000 0.948 160 D CB 2.115 42.891 40.800 -0.040 0.000 1.162 160 D HN 0.645 nan 8.370 nan 0.000 0.446 161 A N 0.150 122.966 122.820 -0.006 0.000 2.540 161 A HA 0.612 4.941 4.320 0.015 0.000 0.291 161 A C -1.764 175.864 177.584 0.072 0.000 1.083 161 A CA -0.618 51.510 52.037 0.151 0.000 0.650 161 A CB 1.600 20.623 19.000 0.038 0.000 1.292 161 A HN 0.376 nan 8.150 nan 0.000 0.435 162 V N 1.445 121.451 119.914 0.153 0.000 2.789 162 V HA 0.670 4.799 4.120 0.015 0.000 0.300 162 V C -2.959 173.178 176.094 0.071 0.000 1.184 162 V CA -1.531 60.814 62.300 0.075 0.000 0.930 162 V CB 2.689 34.576 31.823 0.107 0.000 1.041 162 V HN 0.814 nan 8.190 nan 0.000 0.430 163 P HA 0.463 nan 4.420 nan 0.000 0.279 163 P C -1.277 176.041 177.300 0.029 0.000 1.239 163 P CA -0.269 62.831 63.100 0.001 0.000 0.789 163 P CB 1.264 32.940 31.700 -0.039 0.000 0.933 164 I N 2.936 123.524 120.570 0.030 0.000 2.447 164 I HA 0.273 4.452 4.170 0.015 0.000 0.287 164 I C 1.058 177.302 176.117 0.212 0.000 1.023 164 I CA -0.421 60.934 61.300 0.091 0.000 1.083 164 I CB 1.620 39.658 38.000 0.064 0.000 1.245 164 I HN 0.423 nan 8.210 nan 0.000 0.434 165 E N 3.309 123.621 120.200 0.188 0.000 2.473 165 E HA 0.138 4.497 4.350 0.015 0.000 0.204 165 E C 1.269 177.832 176.600 -0.061 0.000 0.994 165 E CA -0.083 56.411 56.400 0.157 0.000 0.945 165 E CB 0.792 30.549 29.700 0.095 0.000 0.990 165 E HN 0.801 nan 8.360 nan 0.000 0.493 166 G N 1.974 110.751 108.800 -0.039 0.000 3.008 166 G HA2 0.310 4.279 3.960 0.015 0.000 0.272 166 G HA3 0.310 4.279 3.960 0.015 0.000 0.272 166 G C -0.467 174.006 174.900 -0.712 0.000 0.764 166 G CA 0.046 44.889 45.100 -0.428 0.000 2.029 166 G HN 0.109 nan 8.290 nan 0.000 0.587 167 F N -1.273 118.054 119.950 -1.038 0.000 2.713 167 F HA 0.530 5.066 4.527 0.015 0.000 0.311 167 F C -1.421 174.193 175.800 -0.311 0.000 1.141 167 F CA -2.144 55.509 58.000 -0.578 0.000 0.939 167 F CB 1.405 40.290 39.000 -0.192 0.000 1.325 167 F HN 0.007 nan 8.300 nan 0.000 0.453 168 D N 1.740 122.182 120.400 0.069 0.000 2.411 168 D HA 0.414 5.063 4.640 0.015 0.000 0.225 168 D C 0.961 177.315 176.300 0.091 0.000 1.156 168 D CA 0.343 54.381 54.000 0.062 0.000 0.874 168 D CB 1.784 42.704 40.800 0.200 0.000 1.034 168 D HN 0.854 nan 8.370 nan 0.000 0.502 169 A N 3.767 126.508 122.820 -0.131 0.000 2.019 169 A HA -0.072 4.257 4.320 0.015 0.000 0.219 169 A C 2.068 179.730 177.584 0.131 0.000 1.164 169 A CA 1.647 53.736 52.037 0.087 0.000 0.644 169 A CB -0.185 18.791 19.000 -0.039 0.000 0.805 169 A HN 0.612 nan 8.150 nan 0.000 0.449 170 A N 0.051 122.917 122.820 0.078 0.000 1.898 170 A HA -0.049 4.280 4.320 0.015 0.000 0.216 170 A C 2.101 179.744 177.584 0.098 0.000 1.181 170 A CA 1.461 53.545 52.037 0.078 0.000 0.620 170 A CB -0.511 18.521 19.000 0.053 0.000 0.819 170 A HN 0.493 nan 8.150 nan 0.000 0.442 171 I N -1.012 119.627 120.570 0.116 0.000 2.202 171 I HA -0.195 3.985 4.170 0.015 0.000 0.242 171 I C 2.410 178.613 176.117 0.144 0.000 1.091 171 I CA 0.996 62.364 61.300 0.113 0.000 1.368 171 I CB -0.269 37.803 38.000 0.121 0.000 1.058 171 I HN 0.338 nan 8.210 nan 0.000 0.410 172 L N 0.986 122.341 121.223 0.219 0.000 2.046 172 L HA -0.242 4.107 4.340 0.015 0.000 0.208 172 L C 1.903 178.944 176.870 0.285 0.000 1.077 172 L CA 2.021 57.028 54.840 0.277 0.000 0.747 172 L CB -0.835 41.418 42.059 0.323 0.000 0.896 172 L HN 0.170 nan 8.230 nan 0.000 0.432 173 D N -0.309 120.221 120.400 0.217 0.000 2.097 173 D HA -0.155 4.494 4.640 0.015 0.000 0.195 173 D C 2.210 178.598 176.300 0.147 0.000 0.989 173 D CA 1.586 55.694 54.000 0.180 0.000 0.827 173 D CB -0.242 40.638 40.800 0.132 0.000 0.966 173 D HN 0.466 nan 8.370 nan 0.000 0.456 174 A N 0.676 123.557 122.820 0.103 0.000 1.902 174 A HA -0.194 4.135 4.320 0.015 0.000 0.217 174 A C 2.111 179.702 177.584 0.011 0.000 1.181 174 A CA 1.837 53.905 52.037 0.053 0.000 0.623 174 A CB -0.548 18.474 19.000 0.036 0.000 0.818 174 A HN 0.149 nan 8.150 nan 0.000 0.443 175 E N -0.677 119.516 120.200 -0.011 0.000 2.118 175 E HA -0.150 4.210 4.350 0.015 0.000 0.195 175 E C 0.756 177.114 176.600 -0.403 0.000 0.992 175 E CA 1.392 57.664 56.400 -0.214 0.000 0.804 175 E CB -0.349 29.193 29.700 -0.264 0.000 0.741 175 E HN 0.605 nan 8.360 nan 0.000 0.458 176 F N -0.968 118.986 119.950 0.006 0.000 2.654 176 F HA 0.372 4.908 4.527 0.016 0.000 0.303 176 F C 1.312 177.109 175.800 -0.005 0.000 1.099 176 F CA 0.178 58.175 58.000 -0.006 0.000 1.270 176 F CB 0.831 39.823 39.000 -0.014 0.000 1.024 176 F HN 0.112 nan 8.300 nan 0.000 0.548 177 G N 1.299 110.166 108.800 0.111 0.000 2.341 177 G HA2 -0.314 3.655 3.960 0.015 0.000 0.292 177 G HA3 -0.314 3.655 3.960 0.015 0.000 0.292 177 G C 1.118 176.074 174.900 0.093 0.000 1.021 177 G CA 0.646 45.792 45.100 0.077 0.000 0.905 177 G HN 0.489 nan 8.290 nan 0.000 0.508 178 L N -0.885 120.412 121.223 0.123 0.000 2.093 178 L HA -0.057 4.293 4.340 0.015 0.000 0.208 178 L C 2.840 179.773 176.870 0.104 0.000 1.085 178 L CA 1.983 56.898 54.840 0.124 0.000 0.755 178 L CB -0.425 41.717 42.059 0.138 0.000 0.904 178 L HN 0.448 nan 8.230 nan 0.000 0.435 179 K N 0.902 121.346 120.400 0.072 0.000 2.032 179 K HA -0.237 4.092 4.320 0.015 0.000 0.209 179 K C 1.889 178.497 176.600 0.014 0.000 1.048 179 K CA 2.020 58.328 56.287 0.036 0.000 0.927 179 K CB 0.061 32.579 32.500 0.031 0.000 0.712 179 K HN 0.257 nan 8.250 nan 0.000 0.441 180 E N 0.453 120.666 120.200 0.023 0.000 2.204 180 E HA -0.126 4.234 4.350 0.015 0.000 0.194 180 E C 1.501 178.107 176.600 0.011 0.000 0.989 180 E CA 1.143 57.550 56.400 0.012 0.000 0.824 180 E CB 0.093 29.803 29.700 0.017 0.000 0.756 180 E HN 0.300 nan 8.360 nan 0.000 0.477 181 K N -0.559 119.865 120.400 0.040 0.000 2.418 181 K HA 0.133 4.463 4.320 0.015 0.000 0.195 181 K C 0.727 177.323 176.600 -0.008 0.000 1.035 181 K CA 0.527 56.859 56.287 0.074 0.000 1.003 181 K CB 0.434 33.016 32.500 0.137 0.000 0.793 181 K HN 0.231 nan 8.250 nan 0.000 0.494 182 G N 0.822 109.555 108.800 -0.112 0.000 2.164 182 G HA2 -0.242 3.727 3.960 0.015 0.000 0.212 182 G HA3 -0.242 3.727 3.960 0.015 0.000 0.212 182 G C -0.661 173.827 174.900 -0.687 0.000 1.031 182 G CA -0.327 44.547 45.100 -0.376 0.000 0.730 182 G HN 0.221 nan 8.290 nan 0.000 0.501 183 Y N -1.469 118.769 120.300 -0.104 0.000 2.644 183 Y HA 0.819 5.378 4.550 0.016 0.000 0.338 183 Y C 0.295 176.171 175.900 -0.039 0.000 1.119 183 Y CA -0.427 57.615 58.100 -0.097 0.000 1.060 183 Y CB 2.218 40.604 38.460 -0.123 0.000 1.294 183 Y HN 0.281 nan 8.280 nan 0.000 0.472 184 T N 0.916 115.570 114.554 0.166 0.000 2.993 184 T HA 0.445 4.804 4.350 0.015 0.000 0.312 184 T C -1.201 173.589 174.700 0.149 0.000 1.115 184 T CA -0.819 61.358 62.100 0.129 0.000 1.027 184 T CB 0.540 69.460 68.868 0.086 0.000 1.116 184 T HN 0.750 nan 8.240 nan 0.000 0.464 185 S N 4.527 120.331 115.700 0.173 0.000 2.549 185 S HA 0.481 4.960 4.470 0.015 0.000 0.279 185 S C 0.912 175.701 174.600 0.315 0.000 1.321 185 S CA -0.652 57.680 58.200 0.220 0.000 1.054 185 S CB 0.709 64.067 63.200 0.263 0.000 0.899 185 S HN 0.677 nan 8.310 nan 0.000 0.497 186 L N 1.904 123.318 121.223 0.317 0.000 2.641 186 L HA 0.385 4.734 4.340 0.015 0.000 0.207 186 L C -0.514 176.587 176.870 0.385 0.000 1.049 186 L CA -0.031 55.001 54.840 0.319 0.000 0.866 186 L CB 0.295 42.489 42.059 0.223 0.000 1.264 186 L HN 0.505 nan 8.230 nan 0.000 0.483 187 V N 0.381 120.410 119.914 0.191 0.000 2.841 187 V HA 0.430 4.559 4.120 0.015 0.000 0.310 187 V C -0.696 175.354 176.094 -0.074 0.000 1.090 187 V CA -0.713 61.620 62.300 0.055 0.000 0.930 187 V CB 2.774 34.411 31.823 -0.311 0.000 1.014 187 V HN -0.207 nan 8.190 nan 0.000 0.425 188 V N 4.202 123.976 119.914 -0.233 0.000 2.459 188 V HA 0.567 4.696 4.120 0.015 0.000 0.295 188 V C -0.458 175.584 176.094 -0.086 0.000 1.029 188 V CA -0.540 61.594 62.300 -0.277 0.000 0.874 188 V CB 1.978 33.469 31.823 -0.552 0.000 0.985 188 V HN 0.623 nan 8.190 nan 0.000 0.438 189 V N 7.080 126.995 119.914 0.002 0.000 2.357 189 V HA 0.351 4.480 4.120 0.015 0.000 0.281 189 V C -2.585 173.532 176.094 0.039 0.000 1.015 189 V CA -1.751 60.595 62.300 0.077 0.000 0.827 189 V CB 1.669 33.644 31.823 0.252 0.000 1.018 189 V HN 0.718 nan 8.190 nan 0.000 0.432 190 P HA 0.364 nan 4.420 nan 0.000 0.275 190 P C -0.803 176.404 177.300 -0.155 0.000 1.227 190 P CA -0.040 62.929 63.100 -0.218 0.000 0.781 190 P CB 1.257 32.701 31.700 -0.426 0.000 0.906 191 V N 2.532 122.337 119.914 -0.181 0.000 2.709 191 V HA 0.891 5.020 4.120 0.015 0.000 0.308 191 V C 0.596 176.639 176.094 -0.085 0.000 1.062 191 V CA 0.089 62.364 62.300 -0.042 0.000 0.901 191 V CB 1.545 33.375 31.823 0.012 0.000 1.003 191 V HN 0.896 nan 8.190 nan 0.000 0.425 192 G N 2.817 111.638 108.800 0.036 0.000 2.601 192 G HA2 0.261 4.231 3.960 0.015 0.000 0.080 192 G HA3 0.261 4.231 3.960 0.015 0.000 0.080 192 G C -1.338 173.446 174.900 -0.193 0.000 1.046 192 G CA -0.513 44.565 45.100 -0.035 0.000 1.143 192 G HN 0.616 nan 8.290 nan 0.000 0.507 193 H N 1.131 120.393 119.070 0.319 0.000 2.667 193 H HA 0.387 4.952 4.556 0.016 0.000 0.353 193 H C -0.325 175.062 175.328 0.098 0.000 1.072 193 H CA -0.371 55.772 56.048 0.158 0.000 1.214 193 H CB 1.492 31.285 29.762 0.050 0.000 1.600 193 H HN 0.815 nan 8.280 nan 0.000 0.527 194 H N 1.186 120.262 119.070 0.010 0.000 2.671 194 H HA 0.277 4.843 4.556 0.015 0.000 0.372 194 H C -0.253 175.066 175.328 -0.015 0.000 1.227 194 H CA -0.256 55.701 56.048 -0.152 0.000 1.426 194 H CB 0.870 30.533 29.762 -0.165 0.000 1.480 194 H HN 0.554 nan 8.280 nan 0.000 0.611 195 S N 0.274 115.954 115.700 -0.033 0.000 2.766 195 S HA 0.285 4.764 4.470 0.015 0.000 0.307 195 S C 1.415 176.038 174.600 0.038 0.000 1.121 195 S CA -0.297 57.877 58.200 -0.042 0.000 0.980 195 S CB 1.083 64.300 63.200 0.029 0.000 1.159 195 S HN 0.712 nan 8.310 nan 0.000 0.546 196 V N -1.368 118.561 119.914 0.025 0.000 2.913 196 V HA -0.009 4.120 4.120 0.015 0.000 0.260 196 V C 1.568 177.708 176.094 0.078 0.000 1.098 196 V CA 1.431 63.765 62.300 0.057 0.000 1.121 196 V CB -1.175 30.668 31.823 0.034 0.000 0.714 196 V HN 0.794 nan 8.190 nan 0.000 0.487 197 E N 0.865 121.110 120.200 0.075 0.000 2.482 197 E HA -0.019 4.340 4.350 0.015 0.000 0.196 197 E C 0.518 177.168 176.600 0.083 0.000 1.047 197 E CA 0.492 56.947 56.400 0.092 0.000 0.869 197 E CB -0.229 29.526 29.700 0.091 0.000 0.836 197 E HN 0.718 nan 8.360 nan 0.000 0.520 198 D N 0.982 121.405 120.400 0.038 0.000 2.455 198 D HA -0.041 4.608 4.640 0.015 0.000 0.234 198 D C 0.915 177.145 176.300 -0.118 0.000 1.224 198 D CA -0.418 53.522 54.000 -0.100 0.000 0.999 198 D CB -0.322 40.451 40.800 -0.045 0.000 1.072 198 D HN -0.022 nan 8.370 nan 0.000 0.514 199 F N 2.410 122.360 119.950 -0.000 0.000 2.333 199 F HA -0.034 4.503 4.527 0.015 0.000 0.300 199 F C 1.487 177.257 175.800 -0.051 0.000 1.083 199 F CA 0.373 58.360 58.000 -0.022 0.000 1.395 199 F CB -0.812 38.180 39.000 -0.013 0.000 1.056 199 F HN 0.188 nan 8.300 nan 0.000 0.529 200 N N 0.759 119.219 118.700 -0.401 0.000 2.467 200 N HA 0.096 4.845 4.740 0.015 0.000 0.184 200 N C 1.719 177.021 175.510 -0.347 0.000 1.106 200 N CA 0.773 53.699 53.050 -0.206 0.000 0.892 200 N CB -0.207 38.135 38.487 -0.242 0.000 0.969 200 N HN 0.356 nan 8.380 nan 0.000 0.454 201 A N -0.842 121.682 122.820 -0.493 0.000 2.066 201 A HA -0.053 4.276 4.320 0.015 0.000 0.218 201 A C 1.923 179.212 177.584 -0.492 0.000 1.157 201 A CA 1.802 53.315 52.037 -0.874 0.000 0.670 201 A CB -0.594 17.966 19.000 -0.734 0.000 0.804 201 A HN 0.460 nan 8.150 nan 0.000 0.453 202 T N -3.262 111.146 114.554 -0.244 0.000 3.044 202 T HA 0.480 4.839 4.350 0.015 0.000 0.260 202 T C 0.410 175.059 174.700 -0.085 0.000 1.019 202 T CA -0.351 61.668 62.100 -0.135 0.000 0.921 202 T CB -0.290 68.540 68.868 -0.062 0.000 1.053 202 T HN 0.156 nan 8.240 nan 0.000 0.533 203 L N 3.132 124.311 121.223 -0.073 0.000 2.436 203 L HA 0.429 4.779 4.340 0.015 0.000 0.265 203 L C -1.685 175.162 176.870 -0.039 0.000 1.168 203 L CA -2.167 52.659 54.840 -0.023 0.000 0.815 203 L CB 0.314 42.392 42.059 0.033 0.000 1.109 203 L HN 0.111 nan 8.230 nan 0.000 0.462 204 P HA 0.105 nan 4.420 nan 0.000 0.275 204 P C -1.049 176.247 177.300 -0.007 0.000 1.228 204 P CA -0.510 62.580 63.100 -0.018 0.000 0.786 204 P CB 1.021 32.715 31.700 -0.009 0.000 0.927 205 K N 0.935 121.330 120.400 -0.007 0.000 2.202 205 K HA 0.345 4.675 4.320 0.015 0.000 0.264 205 K C -0.302 176.303 176.600 0.009 0.000 1.010 205 K CA -0.341 55.950 56.287 0.005 0.000 0.940 205 K CB 0.392 32.895 32.500 0.005 0.000 0.983 205 K HN 0.426 nan 8.250 nan 0.000 0.475 206 S N 2.734 118.444 115.700 0.016 0.000 2.557 206 S HA 0.560 5.039 4.470 0.015 0.000 0.291 206 S C -1.493 173.117 174.600 0.017 0.000 1.116 206 S CA -0.920 57.289 58.200 0.016 0.000 0.992 206 S CB 0.749 63.961 63.200 0.019 0.000 1.028 206 S HN 0.591 nan 8.310 nan 0.000 0.484 207 R N 2.850 123.359 120.500 0.015 0.000 2.740 207 R HA 0.450 4.799 4.340 0.015 0.000 0.273 207 R C -0.933 175.375 176.300 0.013 0.000 0.998 207 R CA -0.788 55.321 56.100 0.015 0.000 0.900 207 R CB 1.042 31.350 30.300 0.014 0.000 1.223 207 R HN 0.663 nan 8.270 nan 0.000 0.466 208 L N 2.586 123.818 121.223 0.014 0.000 2.483 208 L HA 0.208 4.557 4.340 0.015 0.000 0.275 208 L C -1.636 175.240 176.870 0.011 0.000 1.220 208 L CA -1.395 53.453 54.840 0.013 0.000 0.833 208 L CB -0.086 41.981 42.059 0.013 0.000 1.102 208 L HN 0.212 nan 8.230 nan 0.000 0.490 209 P HA 0.080 nan 4.420 nan 0.000 0.272 209 P C -0.133 177.172 177.300 0.009 0.000 1.223 209 P CA -0.356 62.749 63.100 0.008 0.000 0.784 209 P CB 0.537 32.241 31.700 0.007 0.000 0.923 210 Q N 1.299 121.104 119.800 0.009 0.000 2.291 210 Q HA -0.188 4.161 4.340 0.015 0.000 0.206 210 Q C 1.376 177.382 176.000 0.009 0.000 0.976 210 Q CA 1.538 57.347 55.803 0.009 0.000 0.875 210 Q CB -0.504 28.239 28.738 0.008 0.000 0.927 210 Q HN 0.587 nan 8.270 nan 0.000 0.450 211 N N 0.247 118.952 118.700 0.008 0.000 2.443 211 N HA -0.138 4.611 4.740 0.015 0.000 0.184 211 N C 1.286 176.801 175.510 0.008 0.000 1.037 211 N CA 1.130 54.184 53.050 0.008 0.000 0.896 211 N CB -0.154 38.337 38.487 0.007 0.000 0.959 211 N HN 0.271 nan 8.380 nan 0.000 0.442 212 I N -0.383 120.192 120.570 0.009 0.000 2.810 212 I HA -0.060 4.119 4.170 0.015 0.000 0.262 212 I C 1.759 177.882 176.117 0.010 0.000 1.131 212 I CA 1.295 62.601 61.300 0.009 0.000 1.453 212 I CB -0.233 37.773 38.000 0.010 0.000 1.161 212 I HN 0.353 nan 8.210 nan 0.000 0.444 213 T N -1.366 113.194 114.554 0.011 0.000 3.065 213 T HA 0.207 4.566 4.350 0.015 0.000 0.252 213 T C 0.395 175.103 174.700 0.013 0.000 1.099 213 T CA 0.062 62.169 62.100 0.012 0.000 1.063 213 T CB 0.091 68.967 68.868 0.013 0.000 0.948 213 T HN 0.084 nan 8.240 nan 0.000 0.506 214 L N 1.462 122.692 121.223 0.012 0.000 2.385 214 L HA 0.596 4.945 4.340 0.015 0.000 0.273 214 L C -1.341 175.535 176.870 0.011 0.000 0.990 214 L CA -0.468 54.379 54.840 0.012 0.000 0.821 214 L CB 2.316 44.382 42.059 0.012 0.000 1.279 214 L HN -0.015 nan 8.230 nan 0.000 0.412 215 T N 3.232 117.793 114.554 0.011 0.000 2.779 215 T HA 0.397 4.756 4.350 0.015 0.000 0.280 215 T C -0.818 173.889 174.700 0.011 0.000 0.987 215 T CA -0.494 61.613 62.100 0.011 0.000 0.966 215 T CB 1.285 70.160 68.868 0.011 0.000 0.933 215 T HN 0.519 nan 8.240 nan 0.000 0.442 216 E N 2.011 122.216 120.200 0.010 0.000 2.175 216 E HA 0.605 4.964 4.350 0.015 0.000 0.278 216 E C -0.185 176.421 176.600 0.009 0.000 0.969 216 E CA -0.804 55.602 56.400 0.010 0.000 0.796 216 E CB 1.673 31.378 29.700 0.009 0.000 1.104 216 E HN 0.486 nan 8.360 nan 0.000 0.395 217 V N 0.000 119.920 119.914 0.010 0.000 2.409 217 V HA 0.000 4.129 4.120 0.015 0.000 0.244 217 V CA 0.000 62.306 62.300 0.009 0.000 1.235 217 V CB 0.000 31.829 31.823 0.010 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556