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 3ndp_1_B DATA FIRST_RESID 4 DATA SEQUENCE KLLRAVILGP PGSGKGTVCQ RIAQNFGLQH LSSGHFLREN IKASTEVGEM DATA SEQUENCE AKQYIEKSLL VPDHVITRLM MSELENRRGQ HWLLDGFPRT LGQAEALDKI DATA SEQUENCE CEVDLVISLN IXXXXXXXRL SRRWIHPPSG RVYNLDFNPP HVHGIDDVTG DATA SEQUENCE EPLVQQEDDX XXXXXXXXXX XXXXAKPVIE LYKSRGVLHQ FSGTETNKIW DATA SEQUENCE PYVYTLFSNK ITPIQSKEAY LEHHHHHH 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.588 176.600 -0.020 0.000 0.988 4 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 4 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 5 L N 3.869 125.043 121.223 -0.082 0.000 2.395 5 L HA 0.412 4.752 4.340 -0.000 0.000 0.269 5 L C 0.112 176.976 176.870 -0.010 0.000 1.133 5 L CA -1.161 53.624 54.840 -0.091 0.000 0.812 5 L CB 0.820 42.703 42.059 -0.293 0.000 1.125 5 L HN 0.604 nan 8.230 nan 0.000 0.452 6 L N 2.858 124.226 121.223 0.241 0.000 2.326 6 L HA 0.338 4.677 4.340 -0.000 0.000 0.278 6 L C -0.535 176.323 176.870 -0.020 0.000 1.092 6 L CA 0.158 55.021 54.840 0.039 0.000 0.810 6 L CB 0.767 42.785 42.059 -0.068 0.000 1.153 6 L HN 0.423 nan 8.230 nan 0.000 0.439 7 R N 4.406 124.877 120.500 -0.048 0.000 2.412 7 R HA 0.755 5.095 4.340 -0.000 0.000 0.304 7 R C -1.132 175.196 176.300 0.046 0.000 1.066 7 R CA -0.139 55.989 56.100 0.046 0.000 0.923 7 R CB 1.681 31.978 30.300 -0.005 0.000 1.156 7 R HN 0.763 nan 8.270 nan 0.000 0.513 8 A N 2.142 125.030 122.820 0.113 0.000 2.355 8 A HA 0.786 5.106 4.320 -0.000 0.000 0.317 8 A C -0.969 176.695 177.584 0.132 0.000 1.094 8 A CA -0.702 51.364 52.037 0.048 0.000 0.764 8 A CB 1.415 20.432 19.000 0.028 0.000 1.230 8 A HN 0.378 nan 8.150 nan 0.000 0.448 9 V N 3.269 123.221 119.914 0.063 0.000 2.680 9 V HA 0.532 4.652 4.120 -0.000 0.000 0.309 9 V C -0.767 175.390 176.094 0.104 0.000 1.052 9 V CA -0.536 61.818 62.300 0.091 0.000 0.908 9 V CB 1.725 33.558 31.823 0.016 0.000 1.001 9 V HN 0.714 nan 8.190 nan 0.000 0.431 10 I N 5.372 126.023 120.570 0.135 0.000 2.447 10 I HA 0.564 4.734 4.170 -0.000 0.000 0.287 10 I C -0.512 175.685 176.117 0.132 0.000 1.023 10 I CA -0.328 61.055 61.300 0.138 0.000 1.083 10 I CB 1.546 39.621 38.000 0.124 0.000 1.245 10 I HN 0.407 nan 8.210 nan 0.000 0.434 11 L N 4.506 125.806 121.223 0.130 0.000 2.323 11 L HA 1.020 5.359 4.340 -0.000 0.000 0.265 11 L C 0.144 177.086 176.870 0.120 0.000 1.012 11 L CA -0.645 54.269 54.840 0.124 0.000 0.820 11 L CB 2.524 44.654 42.059 0.118 0.000 1.334 11 L HN 0.790 nan 8.230 nan 0.000 0.427 12 G N 0.932 109.799 108.800 0.111 0.000 2.368 12 G HA2 0.306 4.266 3.960 -0.000 0.000 0.301 12 G HA3 0.306 4.266 3.960 -0.000 0.000 0.301 12 G C -3.312 171.650 174.900 0.103 0.000 1.640 12 G CA -0.649 44.515 45.100 0.106 0.000 0.941 12 G HN 0.307 nan 8.290 nan 0.000 0.695 13 P HA 0.441 nan 4.420 nan 0.000 0.276 13 P C -2.760 174.601 177.300 0.102 0.000 1.252 13 P CA -1.411 61.741 63.100 0.088 0.000 0.802 13 P CB 0.515 32.256 31.700 0.070 0.000 1.035 14 P HA 0.090 nan 4.420 nan 0.000 0.266 14 P C 0.972 178.330 177.300 0.096 0.000 1.195 14 P CA 1.340 64.515 63.100 0.124 0.000 0.768 14 P CB -0.165 31.591 31.700 0.094 0.000 0.838 15 G N 2.002 110.876 108.800 0.124 0.000 2.175 15 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 15 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 15 G C 0.911 175.873 174.900 0.103 0.000 0.982 15 G CA 0.414 45.568 45.100 0.089 0.000 0.641 15 G HN 0.607 nan 8.290 nan 0.000 0.527 16 S N -0.081 115.689 115.700 0.117 0.000 2.593 16 S HA 0.438 4.908 4.470 -0.000 0.000 0.217 16 S C 2.031 176.699 174.600 0.115 0.000 0.966 16 S CA 1.205 59.470 58.200 0.109 0.000 0.914 16 S CB 0.374 63.639 63.200 0.107 0.000 0.776 16 S HN 2.320 nan 8.310 nan 0.000 0.523 17 G N 1.906 110.784 108.800 0.130 0.000 2.136 17 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.242 17 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.242 17 G C 0.617 175.545 174.900 0.047 0.000 0.989 17 G CA 0.520 45.684 45.100 0.107 0.000 0.682 17 G HN 0.589 nan 8.290 nan 0.000 0.522 18 K N 0.168 120.601 120.400 0.056 0.000 2.097 18 K HA 0.051 4.371 4.320 -0.000 0.000 0.206 18 K C 2.716 179.239 176.600 -0.128 0.000 1.049 18 K CA 2.044 58.338 56.287 0.012 0.000 0.933 18 K CB -0.704 31.834 32.500 0.065 0.000 0.717 18 K HN 0.454 nan 8.250 nan 0.000 0.442 19 G N -0.084 108.565 108.800 -0.252 0.000 2.421 19 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 19 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 19 G C 1.412 175.837 174.900 -0.793 0.000 1.171 19 G CA 1.411 46.021 45.100 -0.817 0.000 0.775 19 G HN 0.353 nan 8.290 nan 0.000 0.543 20 T N 0.801 115.077 114.554 -0.463 0.000 2.746 20 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 20 T C 2.532 177.091 174.700 -0.235 0.000 1.039 20 T CA 1.232 63.192 62.100 -0.235 0.000 1.142 20 T CB -0.249 68.574 68.868 -0.076 0.000 0.866 20 T HN 0.062 nan 8.240 nan 0.000 0.444 21 V N 0.815 120.637 119.914 -0.153 0.000 2.358 21 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 21 V C 2.829 178.847 176.094 -0.127 0.000 1.047 21 V CA 1.338 63.604 62.300 -0.057 0.000 1.035 21 V CB -0.750 31.108 31.823 0.058 0.000 0.658 21 V HN 0.597 nan 8.190 nan 0.000 0.452 22 C N -0.599 118.555 119.300 -0.244 0.000 2.429 22 C HA -0.187 4.273 4.460 -0.000 0.000 0.277 22 C C 2.821 177.569 174.990 -0.403 0.000 1.262 22 C CA 1.450 60.227 59.018 -0.401 0.000 1.733 22 C CB -0.970 26.344 27.740 -0.710 0.000 2.010 22 C HN 0.666 nan 8.230 nan 0.000 0.483 23 Q N 0.668 120.261 119.800 -0.345 0.000 2.050 23 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 23 Q C 2.428 178.299 176.000 -0.215 0.000 0.980 23 Q CA 1.455 57.120 55.803 -0.229 0.000 0.840 23 Q CB -0.171 28.467 28.738 -0.165 0.000 0.898 23 Q HN 0.624 nan 8.270 nan 0.000 0.424 24 R N -0.017 120.303 120.500 -0.301 0.000 2.096 24 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 24 R C 2.371 178.609 176.300 -0.102 0.000 1.127 24 R CA 1.430 57.281 56.100 -0.415 0.000 0.968 24 R CB -0.284 29.357 30.300 -1.099 0.000 0.861 24 R HN 0.376 nan 8.270 nan 0.000 0.440 25 I N 0.571 121.142 120.570 0.001 0.000 2.226 25 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 25 I C 2.652 178.764 176.117 -0.008 0.000 1.100 25 I CA 1.199 62.521 61.300 0.036 0.000 1.374 25 I CB -0.463 37.301 38.000 -0.394 0.000 1.057 25 I HN 0.175 nan 8.210 nan 0.000 0.413 26 A N 1.205 123.969 122.820 -0.092 0.000 1.883 26 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 26 A C 2.320 179.865 177.584 -0.065 0.000 1.186 26 A CA 2.102 54.108 52.037 -0.050 0.000 0.624 26 A CB -0.858 18.132 19.000 -0.017 0.000 0.822 26 A HN 0.658 nan 8.150 nan 0.000 0.444 27 Q N -0.822 118.936 119.800 -0.070 0.000 2.172 27 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 27 Q C 1.395 177.278 176.000 -0.196 0.000 0.964 27 Q CA 1.744 57.495 55.803 -0.087 0.000 0.855 27 Q CB -0.450 28.237 28.738 -0.085 0.000 0.918 27 Q HN 0.685 nan 8.270 nan 0.000 0.444 28 N N -0.799 117.754 118.700 -0.245 0.000 2.415 28 N HA 0.084 4.824 4.740 -0.000 0.000 0.176 28 N C 0.063 175.004 175.510 -0.949 0.000 1.042 28 N CA 0.638 53.373 53.050 -0.524 0.000 0.902 28 N CB 0.306 38.498 38.487 -0.493 0.000 0.986 28 N HN 0.193 nan 8.380 nan 0.000 0.447 29 F N -0.996 118.838 119.950 -0.194 0.000 2.746 29 F HA 0.386 4.913 4.527 -0.000 0.000 0.320 29 F C 1.356 177.050 175.800 -0.177 0.000 1.097 29 F CA -0.385 57.503 58.000 -0.186 0.000 1.195 29 F CB 0.476 39.345 39.000 -0.219 0.000 1.056 29 F HN -0.105 nan 8.300 nan 0.000 0.562 30 G N 1.981 110.592 108.800 -0.316 0.000 2.305 30 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.287 30 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.287 30 G C -0.122 174.710 174.900 -0.113 0.000 1.036 30 G CA 0.052 44.725 45.100 -0.711 0.000 0.887 30 G HN 0.316 nan 8.290 nan 0.000 0.505 31 L N -0.788 120.423 121.223 -0.020 0.000 2.322 31 L HA 0.488 4.828 4.340 -0.000 0.000 0.279 31 L C 0.814 177.776 176.870 0.152 0.000 1.036 31 L CA -0.869 54.029 54.840 0.097 0.000 0.807 31 L CB 1.645 43.734 42.059 0.050 0.000 1.226 31 L HN 0.263 nan 8.230 nan 0.000 0.433 32 Q N 1.808 121.721 119.800 0.188 0.000 2.304 32 Q HA 0.037 4.377 4.340 -0.000 0.000 0.260 32 Q C -0.357 175.694 176.000 0.084 0.000 0.965 32 Q CA -0.135 55.755 55.803 0.145 0.000 0.898 32 Q CB 0.487 29.309 28.738 0.141 0.000 1.196 32 Q HN 0.498 nan 8.270 nan 0.000 0.402 33 H N 5.511 124.504 119.070 -0.129 0.000 3.015 33 H HA 0.226 4.782 4.556 -0.000 0.000 0.268 33 H C -0.938 174.096 175.328 -0.490 0.000 1.113 33 H CA -0.520 55.374 56.048 -0.257 0.000 1.479 33 H CB 0.165 29.758 29.762 -0.283 0.000 1.493 33 H HN 0.488 nan 8.280 nan 0.000 0.486 34 L N 4.498 125.618 121.223 -0.172 0.000 2.331 34 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 34 L C -0.157 176.498 176.870 -0.360 0.000 1.022 34 L CA -0.662 53.892 54.840 -0.475 0.000 0.812 34 L CB 1.842 43.702 42.059 -0.333 0.000 1.257 34 L HN 0.676 nan 8.230 nan 0.000 0.435 35 S N -1.432 113.961 115.700 -0.511 0.000 2.578 35 S HA 0.165 4.635 4.470 -0.000 0.000 0.272 35 S C 0.288 174.771 174.600 -0.194 0.000 1.145 35 S CA -0.149 57.952 58.200 -0.166 0.000 0.835 35 S CB 1.266 64.493 63.200 0.045 0.000 1.104 35 S HN 0.662 nan 8.310 nan 0.000 0.458 36 S N 0.749 116.444 115.700 -0.008 0.000 2.423 36 S HA 0.056 4.526 4.470 -0.000 0.000 0.231 36 S C 1.954 176.592 174.600 0.063 0.000 1.014 36 S CA 1.256 59.495 58.200 0.065 0.000 0.965 36 S CB -1.343 61.906 63.200 0.081 0.000 0.785 36 S HN 1.418 nan 8.310 nan 0.000 0.495 37 G N 1.356 110.167 108.800 0.019 0.000 2.421 37 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 37 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 37 G C 1.179 176.016 174.900 -0.105 0.000 1.171 37 G CA 1.015 46.096 45.100 -0.033 0.000 0.775 37 G HN 0.655 nan 8.290 nan 0.000 0.543 38 H N -0.398 118.552 119.070 -0.199 0.000 2.321 38 H HA 0.056 4.612 4.556 -0.000 0.000 0.300 38 H C 2.330 177.599 175.328 -0.098 0.000 1.087 38 H CA 1.657 57.566 56.048 -0.232 0.000 1.319 38 H CB -0.375 29.115 29.762 -0.453 0.000 1.379 38 H HN 0.439 nan 8.280 nan 0.000 0.501 39 F N -0.086 119.901 119.950 0.063 0.000 2.171 39 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 39 F C 2.243 178.047 175.800 0.007 0.000 1.090 39 F CA 0.323 58.326 58.000 0.004 0.000 1.293 39 F CB -0.154 38.811 39.000 -0.058 0.000 1.013 39 F HN 0.074 nan 8.300 nan 0.000 0.486 40 L N -0.121 121.223 121.223 0.201 0.000 2.017 40 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 40 L C 2.695 179.637 176.870 0.120 0.000 1.073 40 L CA 1.255 56.177 54.840 0.136 0.000 0.745 40 L CB -0.557 41.586 42.059 0.140 0.000 0.894 40 L HN 0.094 nan 8.230 nan 0.000 0.432 41 R N 0.489 121.055 120.500 0.110 0.000 2.097 41 R HA -0.231 4.109 4.340 -0.000 0.000 0.236 41 R C 2.117 178.471 176.300 0.091 0.000 1.135 41 R CA 2.218 58.373 56.100 0.091 0.000 0.934 41 R CB -0.217 30.106 30.300 0.038 0.000 0.846 41 R HN 0.436 nan 8.270 nan 0.000 0.431 42 E N -0.012 120.254 120.200 0.110 0.000 2.051 42 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 42 E C 1.864 178.515 176.600 0.085 0.000 0.991 42 E CA 1.591 58.056 56.400 0.109 0.000 0.799 42 E CB -0.244 29.544 29.700 0.146 0.000 0.748 42 E HN 0.435 nan 8.360 nan 0.000 0.449 43 N N 0.519 119.271 118.700 0.087 0.000 2.364 43 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 43 N C 1.576 177.110 175.510 0.041 0.000 1.022 43 N CA 0.757 53.837 53.050 0.051 0.000 0.883 43 N CB 0.050 38.560 38.487 0.037 0.000 0.965 43 N HN 0.161 nan 8.380 nan 0.000 0.438 44 I N -0.119 120.481 120.570 0.051 0.000 2.716 44 I HA -0.095 4.075 4.170 -0.000 0.000 0.259 44 I C 2.493 178.632 176.117 0.036 0.000 1.172 44 I CA 0.601 61.924 61.300 0.039 0.000 1.478 44 I CB -0.109 37.917 38.000 0.044 0.000 1.104 44 I HN 0.197 nan 8.210 nan 0.000 0.439 45 K N 1.119 121.547 120.400 0.046 0.000 2.031 45 K HA 0.142 4.462 4.320 -0.000 0.000 0.205 45 K C 1.998 178.618 176.600 0.033 0.000 1.049 45 K CA 1.273 57.585 56.287 0.043 0.000 0.939 45 K CB -1.011 31.522 32.500 0.055 0.000 0.717 45 K HN 0.390 nan 8.250 nan 0.000 0.438 46 A N -0.129 122.711 122.820 0.033 0.000 2.276 46 A HA 0.507 4.827 4.320 -0.000 0.000 0.212 46 A C 1.529 179.124 177.584 0.018 0.000 1.230 46 A CA 1.191 53.242 52.037 0.024 0.000 0.844 46 A CB -1.315 17.700 19.000 0.024 0.000 0.860 46 A HN 1.689 nan 8.150 nan 0.000 0.486 47 S N 0.147 115.858 115.700 0.018 0.000 3.491 47 S HA -0.143 4.327 4.470 -0.000 0.000 0.371 47 S C 0.787 175.393 174.600 0.009 0.000 0.980 47 S CA 1.109 59.317 58.200 0.013 0.000 1.204 47 S CB -2.497 60.709 63.200 0.010 0.000 0.915 47 S HN 1.740 nan 8.310 nan 0.000 0.482 48 T N -2.580 111.979 114.554 0.009 0.000 2.667 48 T HA 0.448 4.798 4.350 -0.000 0.000 0.305 48 T C 0.911 175.613 174.700 0.003 0.000 1.022 48 T CA 0.421 62.523 62.100 0.003 0.000 0.995 48 T CB 0.643 69.509 68.868 -0.003 0.000 1.026 48 T HN 0.563 nan 8.240 nan 0.000 0.527 49 E N -0.572 119.628 120.200 -0.000 0.000 2.028 49 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 49 E C 2.072 178.675 176.600 0.006 0.000 0.988 49 E CA 1.108 57.510 56.400 0.004 0.000 0.799 49 E CB -0.244 29.457 29.700 0.002 0.000 0.755 49 E HN 0.501 nan 8.360 nan 0.000 0.447 50 V N 0.848 120.760 119.914 -0.003 0.000 2.427 50 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 50 V C 2.408 178.503 176.094 0.001 0.000 1.051 50 V CA 1.772 64.069 62.300 -0.006 0.000 1.048 50 V CB -0.977 30.831 31.823 -0.025 0.000 0.666 50 V HN 0.521 nan 8.190 nan 0.000 0.456 51 G N -0.307 108.496 108.800 0.004 0.000 2.476 51 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 51 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 51 G C 1.469 176.377 174.900 0.014 0.000 1.164 51 G CA 0.994 46.102 45.100 0.014 0.000 0.768 51 G HN 0.563 nan 8.290 nan 0.000 0.560 52 E N -0.510 119.698 120.200 0.013 0.000 2.153 52 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 52 E C 2.329 178.944 176.600 0.026 0.000 0.988 52 E CA 0.891 57.299 56.400 0.013 0.000 0.811 52 E CB -0.168 29.537 29.700 0.009 0.000 0.746 52 E HN 0.552 nan 8.360 nan 0.000 0.466 53 M N 0.385 120.008 119.600 0.037 0.000 2.132 53 M HA -0.088 4.391 4.480 -0.000 0.000 0.263 53 M C 2.173 178.549 176.300 0.126 0.000 1.065 53 M CA 1.640 56.985 55.300 0.076 0.000 1.122 53 M CB 0.072 32.711 32.600 0.064 0.000 1.365 53 M HN 0.085 nan 8.290 nan 0.000 0.411 54 A N 0.617 123.472 122.820 0.059 0.000 1.968 54 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 54 A C 2.274 179.888 177.584 0.051 0.000 1.169 54 A CA 1.948 54.010 52.037 0.041 0.000 0.638 54 A CB -1.086 17.906 19.000 -0.015 0.000 0.812 54 A HN 0.579 nan 8.150 nan 0.000 0.446 55 K N -0.010 120.399 120.400 0.015 0.000 2.063 55 K HA -0.250 4.070 4.320 -0.000 0.000 0.208 55 K C 1.939 178.515 176.600 -0.041 0.000 1.048 55 K CA 1.974 58.241 56.287 -0.033 0.000 0.928 55 K CB -1.059 31.428 32.500 -0.021 0.000 0.713 55 K HN 0.774 nan 8.250 nan 0.000 0.442 56 Q N -1.325 118.474 119.800 -0.003 0.000 2.133 56 Q HA -0.210 4.130 4.340 -0.000 0.000 0.208 56 Q C 2.165 178.058 176.000 -0.179 0.000 0.991 56 Q CA 2.207 57.951 55.803 -0.098 0.000 0.867 56 Q CB -0.428 28.222 28.738 -0.146 0.000 0.911 56 Q HN 0.846 nan 8.270 nan 0.000 0.417 57 Y N -0.638 119.587 120.300 -0.125 0.000 2.231 57 Y HA -0.086 4.464 4.550 -0.000 0.000 0.294 57 Y C 2.713 178.470 175.900 -0.239 0.000 1.120 57 Y CA 0.803 58.819 58.100 -0.140 0.000 1.141 57 Y CB -1.044 37.346 38.460 -0.117 0.000 1.022 57 Y HN 0.147 nan 8.280 nan 0.000 0.523 58 I N 1.237 121.675 120.570 -0.220 0.000 2.185 58 I HA -0.342 3.828 4.170 -0.000 0.000 0.246 58 I C 2.245 178.099 176.117 -0.439 0.000 1.088 58 I CA 2.794 63.676 61.300 -0.697 0.000 1.347 58 I CB -1.514 35.960 38.000 -0.875 0.000 1.041 58 I HN 0.483 nan 8.210 nan 0.000 0.415 59 E N 1.897 121.963 120.200 -0.223 0.000 2.085 59 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 59 E C 1.863 178.416 176.600 -0.079 0.000 0.994 59 E CA 2.187 58.515 56.400 -0.120 0.000 0.801 59 E CB -0.667 28.980 29.700 -0.089 0.000 0.743 59 E HN 0.624 nan 8.360 nan 0.000 0.453 60 K N 0.621 120.971 120.400 -0.083 0.000 2.469 60 K HA 0.307 4.627 4.320 -0.000 0.000 0.201 60 K C 0.857 177.450 176.600 -0.012 0.000 1.028 60 K CA 0.410 56.671 56.287 -0.044 0.000 1.170 60 K CB -0.701 31.764 32.500 -0.059 0.000 0.874 60 K HN 0.253 nan 8.250 nan 0.000 0.507 61 S N -0.112 115.576 115.700 -0.020 0.000 3.614 61 S HA -0.135 4.335 4.470 -0.000 0.000 0.360 61 S C 0.294 174.943 174.600 0.081 0.000 1.023 61 S CA 0.756 58.995 58.200 0.066 0.000 1.114 61 S CB -2.070 61.210 63.200 0.133 0.000 0.907 61 S HN 0.612 nan 8.310 nan 0.000 0.470 62 L N 0.184 121.435 121.223 0.046 0.000 2.400 62 L HA 0.553 4.892 4.340 -0.000 0.000 0.264 62 L C 0.768 177.726 176.870 0.147 0.000 1.061 62 L CA -0.996 53.915 54.840 0.119 0.000 0.799 62 L CB 0.448 42.596 42.059 0.149 0.000 1.240 62 L HN 0.185 nan 8.230 nan 0.000 0.461 63 L N 1.263 122.578 121.223 0.152 0.000 2.326 63 L HA 0.276 4.616 4.340 -0.000 0.000 0.278 63 L C -0.273 176.537 176.870 -0.101 0.000 1.092 63 L CA -0.687 54.195 54.840 0.071 0.000 0.810 63 L CB 1.383 43.479 42.059 0.062 0.000 1.153 63 L HN 0.241 nan 8.230 nan 0.000 0.439 64 V N 4.532 124.335 119.914 -0.186 0.000 2.508 64 V HA 0.114 4.234 4.120 -0.000 0.000 0.281 64 V C -1.797 174.052 176.094 -0.409 0.000 1.041 64 V CA -1.288 60.737 62.300 -0.458 0.000 1.016 64 V CB 0.653 32.332 31.823 -0.240 0.000 0.984 64 V HN 0.653 nan 8.190 nan 0.000 0.478 65 P HA 0.000 nan 4.420 nan 0.000 0.264 65 P C 0.418 177.538 177.300 -0.299 0.000 1.179 65 P CA 0.135 63.002 63.100 -0.389 0.000 0.763 65 P CB 0.488 31.873 31.700 -0.525 0.000 0.806 66 D N 1.248 121.579 120.400 -0.115 0.000 2.117 66 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 66 D C 1.727 178.016 176.300 -0.019 0.000 0.987 66 D CA 1.461 55.447 54.000 -0.024 0.000 0.829 66 D CB -0.583 40.245 40.800 0.047 0.000 0.961 66 D HN 0.654 nan 8.370 nan 0.000 0.460 67 H N 0.387 119.463 119.070 0.011 0.000 2.457 67 H HA -0.037 4.519 4.556 -0.000 0.000 0.297 67 H C 1.951 177.285 175.328 0.011 0.000 1.092 67 H CA 0.856 56.916 56.048 0.020 0.000 1.309 67 H CB -0.559 29.211 29.762 0.013 0.000 1.382 67 H HN 0.024 nan 8.280 nan 0.000 0.535 68 V N 1.720 121.309 119.914 -0.541 0.000 2.453 68 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 68 V C 2.888 178.896 176.094 -0.143 0.000 1.048 68 V CA 0.923 63.025 62.300 -0.331 0.000 1.049 68 V CB -0.347 31.222 31.823 -0.423 0.000 0.672 68 V HN 0.281 nan 8.190 nan 0.000 0.457 69 I N 0.574 121.085 120.570 -0.100 0.000 2.202 69 I HA -0.180 3.990 4.170 -0.000 0.000 0.242 69 I C 2.564 178.689 176.117 0.014 0.000 1.091 69 I CA 1.841 63.134 61.300 -0.012 0.000 1.368 69 I CB -1.681 36.366 38.000 0.078 0.000 1.058 69 I HN 0.328 nan 8.210 nan 0.000 0.410 70 T N 1.078 115.693 114.554 0.101 0.000 2.684 70 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 70 T C 2.377 177.098 174.700 0.034 0.000 1.036 70 T CA 2.473 64.663 62.100 0.149 0.000 1.148 70 T CB -0.684 68.297 68.868 0.188 0.000 0.863 70 T HN 0.497 nan 8.240 nan 0.000 0.436 71 R N 0.907 121.421 120.500 0.022 0.000 2.083 71 R HA 0.019 4.359 4.340 -0.000 0.000 0.237 71 R C 2.365 178.625 176.300 -0.067 0.000 1.137 71 R CA 1.929 58.027 56.100 -0.004 0.000 0.951 71 R CB -1.638 28.672 30.300 0.017 0.000 0.851 71 R HN 0.466 nan 8.270 nan 0.000 0.434 72 L N -0.002 121.168 121.223 -0.089 0.000 1.989 72 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 72 L C 2.509 179.231 176.870 -0.248 0.000 1.071 72 L CA 2.407 57.162 54.840 -0.141 0.000 0.749 72 L CB -0.290 41.712 42.059 -0.095 0.000 0.890 72 L HN 0.370 nan 8.230 nan 0.000 0.431 73 M N -1.278 118.159 119.600 -0.273 0.000 2.086 73 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 73 M C 2.260 178.359 176.300 -0.334 0.000 1.067 73 M CA 1.623 56.673 55.300 -0.416 0.000 1.116 73 M CB -1.161 30.948 32.600 -0.817 0.000 1.348 73 M HN 0.327 nan 8.290 nan 0.000 0.407 74 M N -0.390 119.100 119.600 -0.184 0.000 2.159 74 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 74 M C 2.328 178.554 176.300 -0.124 0.000 1.063 74 M CA 1.334 56.577 55.300 -0.095 0.000 1.110 74 M CB -1.540 31.055 32.600 -0.008 0.000 1.374 74 M HN 0.212 nan 8.290 nan 0.000 0.411 75 S N 0.250 115.856 115.700 -0.156 0.000 2.355 75 S HA -0.106 4.364 4.470 -0.000 0.000 0.222 75 S C 1.833 176.289 174.600 -0.240 0.000 1.031 75 S CA 0.995 59.101 58.200 -0.156 0.000 0.993 75 S CB -0.080 63.033 63.200 -0.145 0.000 0.859 75 S HN 0.414 nan 8.310 nan 0.000 0.453 76 E N 1.318 121.264 120.200 -0.424 0.000 2.051 76 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 76 E C 2.172 178.488 176.600 -0.475 0.000 0.991 76 E CA 0.760 56.769 56.400 -0.653 0.000 0.799 76 E CB -0.491 28.291 29.700 -1.531 0.000 0.748 76 E HN 0.450 nan 8.360 nan 0.000 0.449 77 L N 0.629 121.584 121.223 -0.446 0.000 2.093 77 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 77 L C 2.376 179.243 176.870 -0.006 0.000 1.085 77 L CA 1.082 55.666 54.840 -0.428 0.000 0.755 77 L CB -0.381 41.262 42.059 -0.693 0.000 0.904 77 L HN 0.093 nan 8.230 nan 0.000 0.435 78 E N 0.314 120.517 120.200 0.005 0.000 2.160 78 E HA -0.199 4.150 4.350 -0.000 0.000 0.195 78 E C 1.327 177.976 176.600 0.081 0.000 0.991 78 E CA 1.037 57.492 56.400 0.092 0.000 0.810 78 E CB -0.088 29.635 29.700 0.037 0.000 0.742 78 E HN 0.537 nan 8.360 nan 0.000 0.466 79 N N 0.028 118.735 118.700 0.012 0.000 2.370 79 N HA 0.064 4.804 4.740 -0.000 0.000 0.198 79 N C 0.275 175.828 175.510 0.072 0.000 1.156 79 N CA -0.003 53.058 53.050 0.018 0.000 0.839 79 N CB 0.372 38.834 38.487 -0.040 0.000 0.989 79 N HN -0.039 nan 8.380 nan 0.000 0.468 80 R N -0.318 120.283 120.500 0.168 0.000 2.592 80 R HA 0.232 4.572 4.340 -0.000 0.000 0.439 80 R C 0.942 177.553 176.300 0.518 0.000 0.995 80 R CA -0.185 56.096 56.100 0.301 0.000 1.141 80 R CB 0.425 30.886 30.300 0.267 0.000 1.495 80 R HN 0.033 nan 8.270 nan 0.000 0.579 81 R N 0.063 120.771 120.500 0.347 0.000 2.152 81 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 81 R C 1.725 178.032 176.300 0.011 0.000 1.117 81 R CA 1.523 57.730 56.100 0.180 0.000 0.981 81 R CB -0.037 30.325 30.300 0.102 0.000 0.870 81 R HN 0.174 nan 8.270 nan 0.000 0.451 82 G N 0.809 109.643 108.800 0.057 0.000 3.210 82 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.220 82 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.220 82 G C -0.048 174.838 174.900 -0.023 0.000 1.200 82 G CA -0.137 44.960 45.100 -0.005 0.000 0.834 82 G HN 0.373 nan 8.290 nan 0.000 0.524 83 Q N -1.301 118.501 119.800 0.004 0.000 2.456 83 Q HA 0.413 4.753 4.340 -0.000 0.000 0.284 83 Q C -1.321 174.646 176.000 -0.055 0.000 1.061 83 Q CA -1.039 54.768 55.803 0.006 0.000 0.799 83 Q CB 1.136 29.987 28.738 0.189 0.000 1.445 83 Q HN 0.354 nan 8.270 nan 0.000 0.411 84 H N 0.137 119.232 119.070 0.042 0.000 2.871 84 H HA 0.131 4.687 4.556 -0.000 0.000 0.355 84 H C -1.006 174.475 175.328 0.254 0.000 1.092 84 H CA 0.451 56.489 56.048 -0.015 0.000 1.420 84 H CB 0.556 30.260 29.762 -0.096 0.000 1.400 84 H HN 0.384 nan 8.280 nan 0.000 0.604 85 W N 3.328 124.722 121.300 0.158 0.000 2.587 85 W HA 0.280 4.940 4.660 -0.000 0.000 0.324 85 W C -0.954 175.633 176.519 0.113 0.000 1.040 85 W CA -0.932 56.486 57.345 0.123 0.000 1.222 85 W CB 0.771 30.299 29.460 0.113 0.000 1.381 85 W HN 0.278 nan 8.180 nan 0.000 0.483 86 L N 5.208 126.622 121.223 0.318 0.000 2.337 86 L HA 0.529 4.869 4.340 -0.000 0.000 0.269 86 L C -1.258 175.716 176.870 0.174 0.000 1.018 86 L CA -0.556 54.415 54.840 0.219 0.000 0.876 86 L CB 0.282 42.416 42.059 0.126 0.000 1.236 86 L HN 0.279 nan 8.230 nan 0.000 0.436 87 L N 4.077 125.418 121.223 0.197 0.000 2.265 87 L HA 0.413 4.753 4.340 -0.000 0.000 0.288 87 L C -0.492 176.485 176.870 0.178 0.000 1.058 87 L CA -0.464 54.478 54.840 0.170 0.000 0.809 87 L CB 1.322 43.519 42.059 0.230 0.000 1.179 87 L HN 0.574 nan 8.230 nan 0.000 0.429 88 D N 2.783 123.290 120.400 0.178 0.000 2.303 88 D HA 0.432 5.071 4.640 -0.000 0.000 0.236 88 D C 0.881 177.304 176.300 0.205 0.000 1.068 88 D CA 0.163 54.282 54.000 0.197 0.000 0.830 88 D CB 1.645 42.628 40.800 0.305 0.000 1.109 88 D HN 0.689 nan 8.370 nan 0.000 0.496 89 G N 2.972 111.888 108.800 0.194 0.000 2.160 89 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.251 89 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.251 89 G C -0.132 174.926 174.900 0.263 0.000 1.008 89 G CA 0.460 45.678 45.100 0.196 0.000 0.724 89 G HN 0.564 nan 8.290 nan 0.000 0.514 90 F N 1.108 121.121 119.950 0.104 0.000 2.615 90 F HA 0.650 5.177 4.527 -0.000 0.000 0.312 90 F C -2.484 173.397 175.800 0.136 0.000 1.119 90 F CA -2.011 56.054 58.000 0.108 0.000 0.979 90 F CB 2.340 41.396 39.000 0.093 0.000 1.266 90 F HN -0.031 nan 8.300 nan 0.000 0.444 91 P HA 0.348 nan 4.420 nan 0.000 0.276 91 P C -0.732 176.353 177.300 -0.358 0.000 1.244 91 P CA -0.270 62.195 63.100 -1.059 0.000 0.801 91 P CB 1.715 32.944 31.700 -0.785 0.000 1.006 92 R N -0.524 119.799 120.500 -0.295 0.000 2.373 92 R HA 0.172 4.512 4.340 -0.000 0.000 0.221 92 R C 0.680 176.932 176.300 -0.080 0.000 0.893 92 R CA 0.374 56.420 56.100 -0.090 0.000 1.049 92 R CB 0.416 30.714 30.300 -0.003 0.000 1.119 92 R HN 0.634 nan 8.270 nan 0.000 0.535 93 T N -2.915 111.564 114.554 -0.126 0.000 2.906 93 T HA 0.202 4.552 4.350 -0.000 0.000 0.295 93 T C 0.585 175.218 174.700 -0.112 0.000 1.075 93 T CA -0.854 61.195 62.100 -0.085 0.000 1.005 93 T CB 1.834 70.677 68.868 -0.042 0.000 1.136 93 T HN -0.102 nan 8.240 nan 0.000 0.498 94 L N 2.338 123.506 121.223 -0.091 0.000 2.042 94 L HA 0.193 4.533 4.340 -0.000 0.000 0.210 94 L C 2.508 179.332 176.870 -0.076 0.000 1.076 94 L CA 2.736 57.513 54.840 -0.104 0.000 0.749 94 L CB -1.315 40.693 42.059 -0.084 0.000 0.893 94 L HN 1.012 nan 8.230 nan 0.000 0.432 95 G N -1.413 107.360 108.800 -0.044 0.000 2.440 95 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.218 95 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.218 95 G C 1.433 176.332 174.900 -0.002 0.000 1.154 95 G CA 0.850 45.944 45.100 -0.011 0.000 0.767 95 G HN 0.571 nan 8.290 nan 0.000 0.552 96 Q N 0.143 119.918 119.800 -0.042 0.000 2.119 96 Q HA 0.083 4.423 4.340 -0.000 0.000 0.201 96 Q C 3.017 178.962 176.000 -0.091 0.000 0.972 96 Q CA 1.022 56.786 55.803 -0.065 0.000 0.847 96 Q CB -0.231 28.321 28.738 -0.309 0.000 0.903 96 Q HN 0.479 nan 8.270 nan 0.000 0.433 97 A N 1.700 124.442 122.820 -0.131 0.000 1.902 97 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 97 A C 1.868 179.460 177.584 0.013 0.000 1.181 97 A CA 1.475 53.473 52.037 -0.064 0.000 0.623 97 A CB -0.391 18.495 19.000 -0.189 0.000 0.818 97 A HN 0.333 nan 8.150 nan 0.000 0.443 98 E N -0.115 120.079 120.200 -0.010 0.000 2.077 98 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 98 E C 2.303 178.943 176.600 0.067 0.000 0.989 98 E CA 0.944 57.355 56.400 0.019 0.000 0.800 98 E CB -0.321 29.380 29.700 0.002 0.000 0.746 98 E HN 0.620 nan 8.360 nan 0.000 0.452 99 A N 1.423 124.295 122.820 0.087 0.000 1.902 99 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 99 A C 2.196 179.883 177.584 0.172 0.000 1.181 99 A CA 1.069 53.181 52.037 0.126 0.000 0.623 99 A CB -0.543 18.549 19.000 0.153 0.000 0.818 99 A HN 0.216 nan 8.150 nan 0.000 0.443 100 L N 0.215 121.571 121.223 0.221 0.000 2.046 100 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 100 L C 1.523 178.535 176.870 0.237 0.000 1.077 100 L CA 2.392 57.405 54.840 0.289 0.000 0.747 100 L CB -0.658 41.615 42.059 0.356 0.000 0.896 100 L HN 0.348 nan 8.230 nan 0.000 0.432 101 D N -0.225 120.284 120.400 0.182 0.000 2.263 101 D HA -0.181 4.459 4.640 -0.000 0.000 0.208 101 D C 1.888 178.257 176.300 0.116 0.000 0.971 101 D CA 1.034 55.121 54.000 0.145 0.000 0.867 101 D CB -0.010 40.854 40.800 0.106 0.000 0.929 101 D HN 0.475 nan 8.370 nan 0.000 0.492 102 K N 0.300 120.768 120.400 0.114 0.000 2.486 102 K HA 0.059 4.379 4.320 -0.000 0.000 0.194 102 K C 1.856 178.518 176.600 0.104 0.000 1.033 102 K CA 0.369 56.711 56.287 0.092 0.000 1.004 102 K CB 0.372 32.920 32.500 0.079 0.000 0.798 102 K HN 0.339 nan 8.250 nan 0.000 0.495 103 I N -3.586 117.072 120.570 0.147 0.000 4.240 103 I HA 0.236 4.406 4.170 -0.000 0.000 0.331 103 I C 0.251 176.467 176.117 0.164 0.000 1.381 103 I CA -0.853 60.547 61.300 0.167 0.000 1.136 103 I CB 0.551 38.690 38.000 0.231 0.000 1.137 103 I HN 0.012 nan 8.210 nan 0.000 0.411 104 C N -0.999 118.384 119.300 0.138 0.000 3.216 104 C HA 0.511 4.971 4.460 -0.000 0.000 0.346 104 C C -1.196 173.827 174.990 0.055 0.000 1.384 104 C CA -0.711 58.338 59.018 0.051 0.000 1.208 104 C CB 1.378 29.137 27.740 0.033 0.000 1.483 104 C HN 0.444 nan 8.230 nan 0.000 0.453 105 E N 1.214 121.412 120.200 -0.004 0.000 2.114 105 E HA 0.557 4.907 4.350 -0.000 0.000 0.266 105 E C -0.749 175.855 176.600 0.006 0.000 0.896 105 E CA -0.378 56.029 56.400 0.011 0.000 0.750 105 E CB 1.575 31.265 29.700 -0.018 0.000 1.121 105 E HN 0.638 nan 8.360 nan 0.000 0.413 106 V N 5.409 125.351 119.914 0.047 0.000 2.529 106 V HA -0.047 4.073 4.120 -0.000 0.000 0.292 106 V C 0.704 176.770 176.094 -0.047 0.000 1.028 106 V CA 0.306 62.609 62.300 0.006 0.000 1.074 106 V CB 1.010 32.816 31.823 -0.028 0.000 0.958 106 V HN 0.782 nan 8.190 nan 0.000 0.481 107 D N 3.360 123.715 120.400 -0.076 0.000 2.262 107 D HA 0.173 4.813 4.640 -0.000 0.000 0.212 107 D C 0.189 176.417 176.300 -0.120 0.000 0.964 107 D CA 0.812 54.753 54.000 -0.099 0.000 0.875 107 D CB 0.552 41.278 40.800 -0.125 0.000 0.996 107 D HN 0.511 nan 8.370 nan 0.000 0.497 108 L N -2.155 118.976 121.223 -0.154 0.000 2.556 108 L HA 0.588 4.928 4.340 -0.000 0.000 0.257 108 L C -1.559 175.228 176.870 -0.139 0.000 0.955 108 L CA -0.959 53.804 54.840 -0.128 0.000 0.850 108 L CB 2.431 44.354 42.059 -0.226 0.000 1.398 108 L HN -0.339 nan 8.230 nan 0.000 0.412 109 V N 4.076 123.946 119.914 -0.074 0.000 2.482 109 V HA 0.543 4.662 4.120 -0.000 0.000 0.295 109 V C -0.409 175.733 176.094 0.080 0.000 1.026 109 V CA -0.327 61.917 62.300 -0.093 0.000 0.856 109 V CB 1.607 33.242 31.823 -0.314 0.000 1.001 109 V HN 0.625 nan 8.190 nan 0.000 0.424 110 I N 3.366 124.016 120.570 0.134 0.000 2.331 110 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 110 I C 0.416 176.652 176.117 0.197 0.000 0.998 110 I CA 0.212 61.657 61.300 0.243 0.000 1.267 110 I CB 1.615 39.788 38.000 0.289 0.000 1.386 110 I HN 0.581 nan 8.210 nan 0.000 0.476 111 S N 7.501 123.318 115.700 0.196 0.000 2.530 111 S HA 0.642 5.112 4.470 -0.000 0.000 0.322 111 S C -0.560 174.147 174.600 0.178 0.000 1.085 111 S CA -0.610 57.678 58.200 0.148 0.000 1.096 111 S CB 0.467 63.721 63.200 0.091 0.000 0.988 111 S HN 0.408 nan 8.310 nan 0.000 0.466 112 L N 5.197 126.519 121.223 0.165 0.000 2.307 112 L HA 0.576 4.916 4.340 -0.000 0.000 0.282 112 L C 0.098 177.043 176.870 0.125 0.000 1.051 112 L CA -0.734 54.206 54.840 0.167 0.000 0.804 112 L CB 1.042 43.193 42.059 0.153 0.000 1.197 112 L HN 0.558 nan 8.230 nan 0.000 0.431 113 N N 3.828 122.599 118.700 0.119 0.000 2.354 113 N HA 0.507 5.247 4.740 -0.000 0.000 0.287 113 N C -0.320 175.240 175.510 0.083 0.000 1.016 113 N CA -0.526 52.577 53.050 0.088 0.000 0.871 113 N CB 2.674 41.203 38.487 0.070 0.000 1.299 113 N HN 0.426 nan 8.380 nan 0.000 0.482 123 L N 1.852 123.049 121.223 -0.044 0.000 2.439 123 L HA 0.645 4.985 4.340 -0.000 0.000 0.269 123 L C 1.376 178.206 176.870 -0.066 0.000 1.179 123 L CA -0.115 54.674 54.840 -0.086 0.000 0.828 123 L CB 1.674 43.667 42.059 -0.110 0.000 1.106 123 L HN 0.836 nan 8.230 nan 0.000 0.467 124 S N 1.554 117.191 115.700 -0.106 0.000 2.768 124 S HA 0.448 4.918 4.470 -0.000 0.000 0.300 124 S C 0.392 174.962 174.600 -0.050 0.000 1.122 124 S CA -0.939 57.229 58.200 -0.054 0.000 0.995 124 S CB 1.436 64.608 63.200 -0.047 0.000 1.195 124 S HN 0.746 nan 8.310 nan 0.000 0.547 125 R N -0.202 120.322 120.500 0.040 0.000 2.480 125 R HA 0.327 4.666 4.340 -0.000 0.000 0.277 125 R C -0.303 176.115 176.300 0.197 0.000 1.008 125 R CA -0.437 55.764 56.100 0.168 0.000 1.090 125 R CB -0.177 30.216 30.300 0.154 0.000 1.234 125 R HN 0.400 nan 8.270 nan 0.000 0.549 126 R N 0.968 121.489 120.500 0.036 0.000 2.229 126 R HA 0.218 4.558 4.340 -0.000 0.000 0.332 126 R C -1.544 174.751 176.300 -0.008 0.000 0.989 126 R CA -0.472 55.667 56.100 0.064 0.000 0.842 126 R CB 0.812 31.114 30.300 0.004 0.000 1.119 126 R HN 0.121 nan 8.270 nan 0.000 0.456 127 W N 4.818 126.130 121.300 0.020 0.000 2.417 127 W HA 0.464 5.124 4.660 0.000 0.000 0.315 127 W C -0.105 176.482 176.519 0.114 0.000 1.045 127 W CA -0.491 56.875 57.345 0.034 0.000 1.221 127 W CB 0.817 30.265 29.460 -0.021 0.000 1.309 127 W HN 0.363 nan 8.180 nan 0.000 0.453 128 I N 3.286 124.003 120.570 0.245 0.000 2.562 128 I HA 0.320 4.490 4.170 -0.000 0.000 0.301 128 I C -0.231 176.029 176.117 0.238 0.000 1.003 128 I CA -1.028 60.403 61.300 0.219 0.000 1.127 128 I CB 1.562 39.618 38.000 0.094 0.000 1.304 128 I HN 0.442 nan 8.210 nan 0.000 0.446 129 H N 8.239 127.408 119.070 0.165 0.000 2.818 129 H HA 0.311 4.867 4.556 0.000 0.000 0.269 129 H C -2.143 173.228 175.328 0.072 0.000 1.277 129 H CA -1.896 54.226 56.048 0.124 0.000 1.290 129 H CB 1.171 31.033 29.762 0.166 0.000 1.479 129 H HN 0.443 nan 8.280 nan 0.000 0.507 130 P HA -0.178 nan 4.420 nan 0.000 0.217 130 P C -1.360 175.784 177.300 -0.260 0.000 1.158 130 P CA 1.493 64.482 63.100 -0.184 0.000 0.887 130 P CB -0.586 31.036 31.700 -0.130 0.000 0.792 131 P HA -0.146 nan 4.420 nan 0.000 0.216 131 P C 1.595 178.811 177.300 -0.140 0.000 1.150 131 P CA 2.005 64.927 63.100 -0.297 0.000 0.837 131 P CB -0.426 31.080 31.700 -0.323 0.000 0.786 132 S N -3.362 112.278 115.700 -0.101 0.000 2.506 132 S HA 0.352 4.822 4.470 -0.000 0.000 0.219 132 S C 1.674 176.307 174.600 0.056 0.000 1.031 132 S CA 0.524 58.778 58.200 0.090 0.000 0.911 132 S CB -0.385 62.984 63.200 0.282 0.000 0.812 132 S HN 0.254 nan 8.310 nan 0.000 0.497 133 G N 1.564 110.384 108.800 0.033 0.000 2.176 133 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 133 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 133 G C 0.083 175.008 174.900 0.041 0.000 0.979 133 G CA -0.121 44.995 45.100 0.025 0.000 0.641 133 G HN 0.560 nan 8.290 nan 0.000 0.530 134 R N -0.007 120.543 120.500 0.084 0.000 2.522 134 R HA 0.391 4.731 4.340 -0.000 0.000 0.284 134 R C -0.052 176.235 176.300 -0.021 0.000 1.032 134 R CA 0.127 56.220 56.100 -0.013 0.000 1.049 134 R CB 0.930 31.219 30.300 -0.019 0.000 0.956 134 R HN 0.096 nan 8.270 nan 0.000 0.422 135 V N 5.340 125.174 119.914 -0.135 0.000 2.417 135 V HA 0.239 4.358 4.120 -0.000 0.000 0.291 135 V C -1.016 174.955 176.094 -0.205 0.000 1.024 135 V CA -0.680 61.588 62.300 -0.052 0.000 0.861 135 V CB 1.323 33.142 31.823 -0.007 0.000 0.985 135 V HN 0.589 nan 8.190 nan 0.000 0.436 136 Y N 3.542 123.842 120.300 0.000 0.000 2.402 136 Y HA 0.385 4.935 4.550 -0.000 0.000 0.332 136 Y C 0.577 176.409 175.900 -0.112 0.000 0.960 136 Y CA -0.661 57.388 58.100 -0.086 0.000 1.228 136 Y CB 0.944 39.348 38.460 -0.094 0.000 1.120 136 Y HN 0.560 nan 8.280 nan 0.000 0.491 137 N N 4.299 122.841 118.700 -0.263 0.000 2.414 137 N HA 0.131 4.871 4.740 -0.000 0.000 0.256 137 N C 0.737 176.022 175.510 -0.374 0.000 1.029 137 N CA 0.038 52.846 53.050 -0.403 0.000 0.948 137 N CB 0.950 38.828 38.487 -1.016 0.000 1.102 137 N HN 0.815 nan 8.380 nan 0.000 0.496 138 L N 1.879 123.038 121.223 -0.105 0.000 2.349 138 L HA -0.125 4.215 4.340 -0.000 0.000 0.220 138 L C 0.788 177.589 176.870 -0.116 0.000 1.130 138 L CA 0.832 55.610 54.840 -0.102 0.000 0.791 138 L CB -0.157 41.921 42.059 0.032 0.000 0.918 138 L HN 0.443 nan 8.230 nan 0.000 0.444 139 D N -0.375 119.955 120.400 -0.116 0.000 2.347 139 D HA -0.046 4.594 4.640 -0.000 0.000 0.213 139 D C 1.343 177.715 176.300 0.119 0.000 0.985 139 D CA 0.809 54.824 54.000 0.024 0.000 0.879 139 D CB 0.396 41.272 40.800 0.127 0.000 0.919 139 D HN 0.526 nan 8.370 nan 0.000 0.526 140 F N -1.501 118.447 119.950 -0.003 0.000 2.938 140 F HA 0.274 4.801 4.527 -0.000 0.000 0.370 140 F C -0.161 175.617 175.800 -0.037 0.000 0.981 140 F CA -0.628 57.364 58.000 -0.013 0.000 1.108 140 F CB -0.115 38.890 39.000 0.009 0.000 1.086 140 F HN -0.190 nan 8.300 nan 0.000 0.569 141 N N 1.305 119.902 118.700 -0.172 0.000 2.666 141 N HA 0.224 4.964 4.740 -0.000 0.000 0.253 141 N C -3.463 171.978 175.510 -0.116 0.000 1.621 141 N CA -1.199 51.800 53.050 -0.084 0.000 0.785 141 N CB 0.699 39.196 38.487 0.016 0.000 1.332 141 N HN 0.051 nan 8.380 nan 0.000 0.514 142 P HA 0.241 nan 4.420 nan 0.000 0.272 142 P C -2.528 174.657 177.300 -0.191 0.000 1.223 142 P CA -0.600 62.345 63.100 -0.258 0.000 0.784 142 P CB 0.569 31.940 31.700 -0.549 0.000 0.923 143 P HA 0.070 nan 4.420 nan 0.000 0.274 143 P C 0.866 177.995 177.300 -0.286 0.000 1.246 143 P CA 0.001 62.803 63.100 -0.497 0.000 0.795 143 P CB 0.541 31.705 31.700 -0.893 0.000 1.006 144 H N -0.432 118.558 119.070 -0.132 0.000 2.321 144 H HA 0.000 4.556 4.556 -0.000 0.000 0.300 144 H C 0.459 175.751 175.328 -0.060 0.000 1.087 144 H CA 1.189 57.201 56.048 -0.060 0.000 1.319 144 H CB -0.444 29.291 29.762 -0.045 0.000 1.379 144 H HN 0.079 nan 8.280 nan 0.000 0.501 145 V N 1.532 121.439 119.914 -0.012 0.000 2.384 145 V HA 0.058 4.178 4.120 -0.000 0.000 0.287 145 V C -0.238 175.766 176.094 -0.149 0.000 1.020 145 V CA -0.901 61.372 62.300 -0.045 0.000 0.850 145 V CB 1.503 33.294 31.823 -0.053 0.000 0.987 145 V HN 0.384 nan 8.190 nan 0.000 0.436 146 H N 3.981 122.932 119.070 -0.199 0.000 3.140 146 H HA 0.252 4.808 4.556 -0.000 0.000 0.316 146 H C 1.322 176.414 175.328 -0.394 0.000 0.986 146 H CA 1.621 57.466 56.048 -0.339 0.000 1.397 146 H CB 0.453 30.052 29.762 -0.271 0.000 1.377 146 H HN 1.057 nan 8.280 nan 0.000 0.585 147 G N 4.311 112.359 108.800 -1.253 0.000 2.166 147 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 147 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 147 G C -0.140 174.539 174.900 -0.369 0.000 0.986 147 G CA 0.470 45.069 45.100 -0.835 0.000 0.683 147 G HN 0.563 nan 8.290 nan 0.000 0.527 148 I N 0.350 120.686 120.570 -0.390 0.000 2.545 148 I HA 0.342 4.512 4.170 -0.000 0.000 0.292 148 I C -0.335 175.554 176.117 -0.379 0.000 1.040 148 I CA -1.513 59.625 61.300 -0.270 0.000 1.068 148 I CB 1.767 39.652 38.000 -0.192 0.000 1.251 148 I HN 0.110 nan 8.210 nan 0.000 0.424 149 D N 4.088 124.320 120.400 -0.280 0.000 2.371 149 D HA 0.058 4.698 4.640 -0.000 0.000 0.256 149 D C 0.875 177.033 176.300 -0.238 0.000 1.193 149 D CA 0.206 54.014 54.000 -0.321 0.000 0.881 149 D CB 1.018 41.569 40.800 -0.415 0.000 1.143 149 D HN 0.308 nan 8.370 nan 0.000 0.473 150 D N 2.884 123.170 120.400 -0.191 0.000 2.106 150 D HA -0.167 4.473 4.640 -0.000 0.000 0.191 150 D C 2.008 178.299 176.300 -0.015 0.000 0.997 150 D CA 1.135 55.095 54.000 -0.066 0.000 0.834 150 D CB -0.141 40.628 40.800 -0.052 0.000 0.956 150 D HN 0.315 nan 8.370 nan 0.000 0.448 151 V N 0.708 120.603 119.914 -0.032 0.000 2.261 151 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 151 V C 2.547 178.605 176.094 -0.060 0.000 1.047 151 V CA 2.385 64.663 62.300 -0.036 0.000 1.015 151 V CB -0.932 30.868 31.823 -0.039 0.000 0.642 151 V HN 0.399 nan 8.190 nan 0.000 0.446 152 T N -3.262 111.213 114.554 -0.133 0.000 3.022 152 T HA 0.337 4.687 4.350 -0.000 0.000 0.250 152 T C 1.575 176.237 174.700 -0.062 0.000 1.060 152 T CA 0.976 63.025 62.100 -0.084 0.000 1.013 152 T CB 0.744 69.567 68.868 -0.075 0.000 0.982 152 T HN 1.046 nan 8.240 nan 0.000 0.508 153 G N 1.400 110.145 108.800 -0.091 0.000 2.162 153 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.260 153 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.260 153 G C -0.220 174.654 174.900 -0.043 0.000 0.976 153 G CA 0.284 45.347 45.100 -0.063 0.000 0.655 153 G HN 0.685 nan 8.290 nan 0.000 0.533 154 E N 1.738 121.921 120.200 -0.029 0.000 2.349 154 E HA 0.396 4.745 4.350 -0.000 0.000 0.265 154 E C -2.001 174.640 176.600 0.069 0.000 1.064 154 E CA -1.747 54.690 56.400 0.062 0.000 0.886 154 E CB 1.087 30.911 29.700 0.207 0.000 1.036 154 E HN 0.232 nan 8.360 nan 0.000 0.413 155 P HA -0.034 nan 4.420 nan 0.000 0.267 155 P C -0.587 176.783 177.300 0.116 0.000 1.200 155 P CA 0.420 63.552 63.100 0.054 0.000 0.772 155 P CB 0.713 32.438 31.700 0.042 0.000 0.855 156 L N 1.655 122.939 121.223 0.101 0.000 2.400 156 L HA 0.557 4.897 4.340 -0.000 0.000 0.264 156 L C 0.200 177.185 176.870 0.191 0.000 1.061 156 L CA -1.277 53.672 54.840 0.182 0.000 0.799 156 L CB 1.291 43.470 42.059 0.200 0.000 1.240 156 L HN 0.102 nan 8.230 nan 0.000 0.461 157 V N 0.728 120.733 119.914 0.152 0.000 2.483 157 V HA 0.218 4.338 4.120 -0.000 0.000 0.297 157 V C -0.221 175.787 176.094 -0.142 0.000 1.027 157 V CA -0.586 61.724 62.300 0.017 0.000 0.855 157 V CB 1.484 33.297 31.823 -0.016 0.000 0.995 157 V HN 0.720 nan 8.190 nan 0.000 0.424 158 Q N 3.624 123.138 119.800 -0.478 0.000 2.297 158 Q HA 0.218 4.558 4.340 -0.000 0.000 0.267 158 Q C -0.259 175.454 176.000 -0.477 0.000 1.006 158 Q CA -0.034 55.186 55.803 -0.971 0.000 0.896 158 Q CB 0.703 28.560 28.738 -1.468 0.000 1.186 158 Q HN 0.674 nan 8.270 nan 0.000 0.392 159 Q N 2.703 122.280 119.800 -0.371 0.000 2.286 159 Q HA 0.096 4.436 4.340 -0.000 0.000 0.257 159 Q C -0.661 175.236 176.000 -0.171 0.000 0.941 159 Q CA -0.310 55.374 55.803 -0.199 0.000 0.912 159 Q CB 1.121 29.789 28.738 -0.117 0.000 1.192 159 Q HN 0.564 nan 8.270 nan 0.000 0.410 160 E N 1.111 121.239 120.200 -0.121 0.000 2.438 160 E HA -0.133 4.217 4.350 -0.000 0.000 0.261 160 E C 0.182 176.745 176.600 -0.062 0.000 1.103 160 E CA 0.383 56.731 56.400 -0.087 0.000 0.959 160 E CB 0.532 30.195 29.700 -0.062 0.000 0.958 160 E HN 0.511 nan 8.360 nan 0.000 0.447 161 D N 1.816 122.190 120.400 -0.044 0.000 2.224 161 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 161 D C 0.209 176.501 176.300 -0.014 0.000 0.965 161 D CA 1.209 55.195 54.000 -0.023 0.000 0.852 161 D CB -0.284 40.509 40.800 -0.012 0.000 0.947 161 D HN 0.595 nan 8.370 nan 0.000 0.494 179 K N 2.981 123.373 120.400 -0.013 0.000 2.044 179 K HA -0.078 4.242 4.320 -0.000 0.000 0.210 179 K C -0.085 176.493 176.600 -0.036 0.000 1.049 179 K CA 2.497 58.774 56.287 -0.017 0.000 0.927 179 K CB -1.938 30.553 32.500 -0.015 0.000 0.713 179 K HN 0.695 nan 8.250 nan 0.000 0.443 180 P HA -0.105 nan 4.420 nan 0.000 0.219 180 P C 1.404 178.633 177.300 -0.118 0.000 1.146 180 P CA 1.088 64.145 63.100 -0.072 0.000 0.808 180 P CB -0.040 31.621 31.700 -0.065 0.000 0.779 181 V N 0.295 120.139 119.914 -0.116 0.000 2.453 181 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 181 V C 2.668 178.667 176.094 -0.159 0.000 1.048 181 V CA 1.245 63.430 62.300 -0.191 0.000 1.049 181 V CB -0.857 30.902 31.823 -0.107 0.000 0.672 181 V HN -0.016 nan 8.190 nan 0.000 0.457 182 I N -0.111 120.435 120.570 -0.041 0.000 2.202 182 I HA -0.119 4.050 4.170 -0.000 0.000 0.242 182 I C 2.646 178.752 176.117 -0.019 0.000 1.091 182 I CA 1.374 62.685 61.300 0.020 0.000 1.368 182 I CB -1.219 36.791 38.000 0.016 0.000 1.058 182 I HN 0.329 nan 8.210 nan 0.000 0.410 183 E N 0.698 120.865 120.200 -0.054 0.000 2.058 183 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 183 E C 2.175 178.725 176.600 -0.083 0.000 0.997 183 E CA 0.974 57.339 56.400 -0.059 0.000 0.801 183 E CB -0.737 28.928 29.700 -0.059 0.000 0.746 183 E HN 0.312 nan 8.360 nan 0.000 0.450 184 L N 0.304 121.430 121.223 -0.161 0.000 1.971 184 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 184 L C 2.330 179.105 176.870 -0.158 0.000 1.072 184 L CA 1.857 56.560 54.840 -0.228 0.000 0.758 184 L CB -0.890 40.913 42.059 -0.426 0.000 0.889 184 L HN 0.185 nan 8.230 nan 0.000 0.433 185 Y N -0.762 119.518 120.300 -0.034 0.000 2.352 185 Y HA -0.232 4.318 4.550 -0.000 0.000 0.292 185 Y C 2.640 178.501 175.900 -0.065 0.000 1.136 185 Y CA 1.073 59.149 58.100 -0.040 0.000 1.227 185 Y CB -0.179 38.262 38.460 -0.030 0.000 0.991 185 Y HN 0.254 nan 8.280 nan 0.000 0.545 186 K N 0.145 120.586 120.400 0.068 0.000 2.097 186 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 186 K C 2.117 178.704 176.600 -0.022 0.000 1.049 186 K CA 1.495 57.777 56.287 -0.009 0.000 0.933 186 K CB -0.045 32.438 32.500 -0.028 0.000 0.717 186 K HN 0.120 nan 8.250 nan 0.000 0.442 187 S N 0.711 116.402 115.700 -0.014 0.000 2.368 187 S HA -0.036 4.433 4.470 -0.000 0.000 0.224 187 S C 1.613 176.210 174.600 -0.006 0.000 1.029 187 S CA 0.789 58.977 58.200 -0.019 0.000 0.988 187 S CB -0.127 63.057 63.200 -0.027 0.000 0.838 187 S HN 0.312 nan 8.310 nan 0.000 0.462 188 R N 0.895 121.409 120.500 0.023 0.000 2.285 188 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 188 R C 1.517 177.819 176.300 0.004 0.000 1.068 188 R CA 0.722 56.842 56.100 0.034 0.000 1.004 188 R CB -0.985 29.374 30.300 0.097 0.000 0.873 188 R HN 0.541 nan 8.270 nan 0.000 0.467 189 G N 1.075 109.863 108.800 -0.020 0.000 2.221 189 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.265 189 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.265 189 G C 0.621 175.459 174.900 -0.103 0.000 1.041 189 G CA 0.499 45.558 45.100 -0.070 0.000 0.807 189 G HN 0.361 nan 8.290 nan 0.000 0.502 190 V N -3.117 116.746 119.914 -0.084 0.000 3.528 190 V HA 0.682 4.802 4.120 -0.000 0.000 0.294 190 V C 0.945 176.929 176.094 -0.183 0.000 1.404 190 V CA 0.262 62.504 62.300 -0.097 0.000 1.065 190 V CB 0.403 32.196 31.823 -0.051 0.000 0.904 190 V HN 0.575 nan 8.190 nan 0.000 0.435 191 L N 2.264 123.344 121.223 -0.239 0.000 2.371 191 L HA 0.556 4.896 4.340 -0.000 0.000 0.272 191 L C -0.447 176.096 176.870 -0.546 0.000 1.124 191 L CA 0.422 55.126 54.840 -0.226 0.000 0.816 191 L CB 0.207 42.215 42.059 -0.085 0.000 1.129 191 L HN 0.338 nan 8.230 nan 0.000 0.448 192 H N 4.898 123.906 119.070 -0.103 0.000 3.078 192 H HA 0.284 4.840 4.556 -0.000 0.000 0.319 192 H C -1.038 174.090 175.328 -0.333 0.000 0.995 192 H CA -0.559 55.344 56.048 -0.242 0.000 1.417 192 H CB 1.182 30.890 29.762 -0.089 0.000 1.598 192 H HN 0.651 nan 8.280 nan 0.000 0.515 193 Q N 2.695 122.268 119.800 -0.378 0.000 2.256 193 Q HA 0.470 4.810 4.340 -0.000 0.000 0.254 193 Q C -0.811 174.882 176.000 -0.512 0.000 0.916 193 Q CA -0.133 55.507 55.803 -0.272 0.000 0.932 193 Q CB 1.576 30.218 28.738 -0.161 0.000 1.207 193 Q HN 0.375 nan 8.270 nan 0.000 0.426 194 F N -0.492 119.483 119.950 0.041 0.000 2.626 194 F HA 0.267 4.794 4.527 -0.000 0.000 0.311 194 F C 0.209 176.039 175.800 0.049 0.000 1.088 194 F CA -1.109 56.913 58.000 0.037 0.000 0.949 194 F CB 1.920 40.959 39.000 0.065 0.000 1.322 194 F HN 0.353 nan 8.300 nan 0.000 0.461 195 S N 0.377 116.247 115.700 0.283 0.000 2.533 195 S HA 0.309 4.779 4.470 -0.000 0.000 0.282 195 S C 0.888 175.590 174.600 0.171 0.000 1.304 195 S CA 0.119 58.425 58.200 0.177 0.000 1.063 195 S CB 0.554 63.841 63.200 0.145 0.000 0.881 195 S HN 0.886 nan 8.310 nan 0.000 0.493 196 G N 2.904 111.785 108.800 0.135 0.000 3.233 196 G HA2 0.369 4.329 3.960 -0.000 0.000 0.227 196 G HA3 0.369 4.329 3.960 -0.000 0.000 0.227 196 G C 0.943 175.904 174.900 0.103 0.000 1.175 196 G CA 0.534 45.707 45.100 0.122 0.000 0.781 196 G HN 0.877 nan 8.290 nan 0.000 0.542 197 T N -0.090 114.523 114.554 0.097 0.000 3.031 197 T HA 0.457 4.807 4.350 -0.000 0.000 0.236 197 T C 1.364 176.114 174.700 0.083 0.000 1.005 197 T CA 1.145 63.294 62.100 0.081 0.000 1.230 197 T CB -0.235 68.675 68.868 0.071 0.000 0.913 197 T HN 0.364 nan 8.240 nan 0.000 0.419 198 E N 2.282 122.537 120.200 0.091 0.000 1.814 198 E HA 0.454 4.804 4.350 -0.000 0.000 0.264 198 E C 1.162 177.826 176.600 0.106 0.000 1.179 198 E CA 0.078 56.533 56.400 0.092 0.000 0.972 198 E CB -1.037 28.721 29.700 0.097 0.000 1.077 198 E HN 0.495 nan 8.360 nan 0.000 0.417 199 T N 1.650 116.261 114.554 0.095 0.000 2.777 199 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 199 T C 1.695 176.475 174.700 0.132 0.000 1.040 199 T CA 1.391 63.554 62.100 0.104 0.000 1.141 199 T CB -0.010 68.901 68.868 0.073 0.000 0.868 199 T HN 0.526 nan 8.240 nan 0.000 0.444 200 N N 1.123 119.884 118.700 0.101 0.000 2.166 200 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 200 N C 2.295 177.893 175.510 0.146 0.000 1.019 200 N CA 1.632 54.754 53.050 0.119 0.000 0.856 200 N CB -0.508 38.016 38.487 0.062 0.000 0.993 200 N HN 0.551 nan 8.380 nan 0.000 0.426 201 K N 1.254 121.731 120.400 0.128 0.000 2.044 201 K HA -0.116 4.203 4.320 -0.000 0.000 0.210 201 K C 1.977 178.704 176.600 0.212 0.000 1.049 201 K CA 1.889 58.266 56.287 0.150 0.000 0.927 201 K CB -1.384 31.210 32.500 0.156 0.000 0.713 201 K HN 0.566 nan 8.250 nan 0.000 0.443 202 I N -4.210 116.480 120.570 0.199 0.000 3.030 202 I HA 0.080 4.250 4.170 -0.000 0.000 0.270 202 I C 2.456 178.583 176.117 0.016 0.000 1.211 202 I CA 0.050 61.447 61.300 0.163 0.000 1.479 202 I CB -0.285 37.686 38.000 -0.049 0.000 1.105 202 I HN 0.518 nan 8.210 nan 0.000 0.447 203 W N 4.326 125.587 121.300 -0.065 0.000 2.302 203 W HA -0.181 4.479 4.660 -0.000 0.000 0.320 203 W C -0.724 175.765 176.519 -0.050 0.000 1.241 203 W CA 2.441 59.748 57.345 -0.063 0.000 1.264 203 W CB -1.477 27.958 29.460 -0.042 0.000 1.154 203 W HN 0.186 nan 8.180 nan 0.000 0.483 204 P HA -0.237 nan 4.420 nan 0.000 0.218 204 P C 1.053 178.077 177.300 -0.461 0.000 1.148 204 P CA 1.895 64.679 63.100 -0.526 0.000 0.822 204 P CB -0.686 30.744 31.700 -0.449 0.000 0.784 205 Y N -0.230 119.912 120.300 -0.262 0.000 2.200 205 Y HA -0.118 4.432 4.550 -0.000 0.000 0.290 205 Y C 2.664 178.391 175.900 -0.289 0.000 1.137 205 Y CA 0.571 58.553 58.100 -0.197 0.000 1.163 205 Y CB -1.114 37.265 38.460 -0.135 0.000 0.988 205 Y HN -0.259 nan 8.280 nan 0.000 0.518 206 V N -1.015 118.692 119.914 -0.344 0.000 2.453 206 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 206 V C 1.902 177.799 176.094 -0.329 0.000 1.048 206 V CA 1.672 63.774 62.300 -0.329 0.000 1.049 206 V CB -0.810 30.793 31.823 -0.367 0.000 0.672 206 V HN 0.424 nan 8.190 nan 0.000 0.457 207 Y N 1.571 121.407 120.300 -0.774 0.000 2.145 207 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 207 Y C 2.689 178.477 175.900 -0.188 0.000 1.145 207 Y CA 2.321 60.095 58.100 -0.544 0.000 1.148 207 Y CB -0.551 37.491 38.460 -0.696 0.000 0.981 207 Y HN 0.207 nan 8.280 nan 0.000 0.507 208 T N 1.241 115.824 114.554 0.048 0.000 2.746 208 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 208 T C 2.042 176.686 174.700 -0.093 0.000 1.039 208 T CA 1.764 63.885 62.100 0.036 0.000 1.142 208 T CB -0.558 68.326 68.868 0.026 0.000 0.866 208 T HN 0.299 nan 8.240 nan 0.000 0.444 209 L N -0.455 120.675 121.223 -0.155 0.000 2.042 209 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 209 L C 2.278 178.874 176.870 -0.456 0.000 1.076 209 L CA 1.495 56.155 54.840 -0.300 0.000 0.749 209 L CB -0.544 41.289 42.059 -0.377 0.000 0.893 209 L HN 0.231 nan 8.230 nan 0.000 0.432 210 F N -1.044 118.558 119.950 -0.580 0.000 2.206 210 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 210 F C 2.875 178.213 175.800 -0.770 0.000 1.090 210 F CA 1.282 58.758 58.000 -0.873 0.000 1.323 210 F CB -0.481 37.543 39.000 -1.627 0.000 1.028 210 F HN -0.066 nan 8.300 nan 0.000 0.492 211 S N 0.053 115.520 115.700 -0.388 0.000 2.399 211 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 211 S C 1.867 176.423 174.600 -0.074 0.000 1.022 211 S CA 1.234 59.383 58.200 -0.084 0.000 0.983 211 S CB -0.354 62.875 63.200 0.050 0.000 0.803 211 S HN 0.322 nan 8.310 nan 0.000 0.480 212 N N 0.913 119.537 118.700 -0.127 0.000 2.520 212 N HA 0.019 4.759 4.740 -0.000 0.000 0.185 212 N C 1.254 176.693 175.510 -0.119 0.000 1.068 212 N CA 0.753 53.743 53.050 -0.099 0.000 0.911 212 N CB 0.026 38.448 38.487 -0.107 0.000 0.961 212 N HN 0.546 nan 8.380 nan 0.000 0.446 213 K N -0.854 119.439 120.400 -0.180 0.000 2.436 213 K HA 0.258 4.577 4.320 -0.000 0.000 0.198 213 K C -0.088 176.422 176.600 -0.151 0.000 1.174 213 K CA 0.213 56.395 56.287 -0.175 0.000 0.951 213 K CB 1.608 33.953 32.500 -0.258 0.000 1.040 213 K HN -0.047 nan 8.250 nan 0.000 0.536 214 I N 1.966 122.446 120.570 -0.150 0.000 2.533 214 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 214 I C -0.274 175.915 176.117 0.119 0.000 1.056 214 I CA -0.493 60.769 61.300 -0.064 0.000 1.057 214 I CB 1.866 39.776 38.000 -0.151 0.000 1.240 214 I HN -0.108 nan 8.210 nan 0.000 0.423 215 T N 7.509 122.148 114.554 0.141 0.000 2.834 215 T HA 0.199 4.549 4.350 -0.000 0.000 0.298 215 T C -2.361 172.422 174.700 0.139 0.000 0.966 215 T CA -0.768 61.416 62.100 0.140 0.000 1.141 215 T CB 0.255 69.182 68.868 0.099 0.000 0.905 215 T HN 0.275 nan 8.240 nan 0.000 0.535 216 P HA 0.034 nan 4.420 nan 0.000 0.261 216 P C 1.204 178.433 177.300 -0.119 0.000 1.183 216 P CA -0.002 62.971 63.100 -0.212 0.000 0.761 216 P CB 0.112 31.744 31.700 -0.113 0.000 0.785 217 I N 1.633 122.084 120.570 -0.199 0.000 2.614 217 I HA -0.227 3.943 4.170 -0.000 0.000 0.258 217 I C 1.327 177.360 176.117 -0.140 0.000 1.189 217 I CA 1.041 62.251 61.300 -0.149 0.000 1.462 217 I CB -0.714 37.158 38.000 -0.212 0.000 1.092 217 I HN 0.262 nan 8.210 nan 0.000 0.442 218 Q N 1.949 121.674 119.800 -0.125 0.000 2.451 218 Q HA 0.019 4.359 4.340 -0.000 0.000 0.206 218 Q C 1.771 177.911 176.000 0.233 0.000 0.947 218 Q CA 1.188 56.992 55.803 0.003 0.000 0.937 218 Q CB -0.274 28.480 28.738 0.025 0.000 1.025 218 Q HN 0.715 nan 8.270 nan 0.000 0.511 219 S N -0.698 115.072 115.700 0.117 0.000 2.540 219 S HA 0.208 4.678 4.470 -0.000 0.000 0.218 219 S C 0.387 175.045 174.600 0.098 0.000 0.977 219 S CA -0.543 57.722 58.200 0.108 0.000 0.918 219 S CB 0.250 63.496 63.200 0.077 0.000 0.806 219 S HN 0.148 nan 8.310 nan 0.000 0.496 220 K N 1.323 121.788 120.400 0.109 0.000 2.106 220 K HA 0.336 4.656 4.320 -0.000 0.000 0.246 220 K C 0.862 177.524 176.600 0.103 0.000 0.987 220 K CA -0.505 55.832 56.287 0.083 0.000 0.904 220 K CB 1.075 33.604 32.500 0.048 0.000 1.071 220 K HN 0.114 nan 8.250 nan 0.000 0.453 221 E N 1.311 121.549 120.200 0.064 0.000 2.077 221 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 221 E C 0.148 176.793 176.600 0.075 0.000 0.989 221 E CA 0.895 57.327 56.400 0.053 0.000 0.800 221 E CB 0.084 29.803 29.700 0.032 0.000 0.746 221 E HN 0.632 nan 8.360 nan 0.000 0.452 222 A N 1.290 124.147 122.820 0.062 0.000 3.037 222 A HA 0.026 4.346 4.320 -0.000 0.000 0.272 222 A C -0.695 176.933 177.584 0.073 0.000 1.723 222 A CA -0.307 51.762 52.037 0.054 0.000 1.413 222 A CB -0.877 18.133 19.000 0.016 0.000 1.112 222 A HN 0.400 nan 8.150 nan 0.000 0.606 223 Y N 1.980 122.262 120.300 -0.029 0.000 2.804 223 Y HA 0.036 4.586 4.550 -0.000 0.000 0.338 223 Y C 1.008 176.885 175.900 -0.037 0.000 1.252 223 Y CA 0.685 58.765 58.100 -0.033 0.000 1.576 223 Y CB -0.224 38.217 38.460 -0.031 0.000 1.223 223 Y HN 0.611 nan 8.280 nan 0.000 0.536 224 L N 2.964 123.876 121.223 -0.518 0.000 4.625 224 L HA -0.336 4.004 4.340 -0.000 0.000 0.428 224 L C 0.466 177.245 176.870 -0.152 0.000 1.129 224 L CA 1.017 55.595 54.840 -0.438 0.000 0.978 224 L CB -1.196 40.501 42.059 -0.603 0.000 2.043 224 L HN 0.670 nan 8.230 nan 0.000 0.847 225 E N 0.421 120.558 120.200 -0.107 0.000 2.290 225 E HA 0.174 4.524 4.350 -0.000 0.000 0.277 225 E C 0.229 176.836 176.600 0.011 0.000 1.035 225 E CA -0.491 55.886 56.400 -0.038 0.000 0.873 225 E CB 0.545 30.234 29.700 -0.018 0.000 1.029 225 E HN 0.117 nan 8.360 nan 0.000 0.419 226 H N 2.081 121.102 119.070 -0.082 0.000 2.607 226 H HA 0.080 4.636 4.556 -0.000 0.000 0.367 226 H C 0.457 175.815 175.328 0.050 0.000 1.181 226 H CA 0.037 56.105 56.048 0.033 0.000 1.402 226 H CB 0.743 30.553 29.762 0.079 0.000 1.474 226 H HN 0.592 nan 8.280 nan 0.000 0.596 227 H N -0.372 118.833 119.070 0.225 0.000 2.462 227 H HA -0.021 4.535 4.556 -0.000 0.000 0.292 227 H C 1.316 176.770 175.328 0.210 0.000 1.049 227 H CA 1.623 57.804 56.048 0.222 0.000 1.334 227 H CB -0.008 29.937 29.762 0.305 0.000 1.404 227 H HN 0.821 nan 8.280 nan 0.000 0.544 228 H N -0.937 118.340 119.070 0.346 0.000 2.638 228 H HA 0.345 4.901 4.556 -0.000 0.000 0.293 228 H C -0.693 174.775 175.328 0.234 0.000 1.316 228 H CA -0.364 55.834 56.048 0.249 0.000 1.099 228 H CB -1.159 28.742 29.762 0.232 0.000 1.515 228 H HN 0.403 nan 8.280 nan 0.000 0.505 229 H N -0.528 118.612 119.070 0.116 0.000 2.658 229 H HA 0.542 5.098 4.556 -0.000 0.000 0.337 229 H C -0.804 174.567 175.328 0.071 0.000 1.009 229 H CA 0.248 56.343 56.048 0.078 0.000 1.231 229 H CB 0.439 30.241 29.762 0.067 0.000 1.508 229 H HN 0.721 nan 8.280 nan 0.000 0.517 230 H N 2.747 121.543 119.070 -0.455 0.000 2.708 230 H HA 0.390 4.946 4.556 -0.000 0.000 0.320 230 H C -0.541 174.517 175.328 -0.449 0.000 0.991 230 H CA -0.856 54.989 56.048 -0.337 0.000 1.243 230 H CB 0.427 30.107 29.762 -0.137 0.000 1.446 230 H HN 0.900 nan 8.280 nan 0.000 0.502 231 H N 0.000 118.781 119.070 -0.482 0.000 2.539 231 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 231 H CA 0.000 55.902 56.048 -0.243 0.000 1.023 231 H CB 0.000 29.735 29.762 -0.045 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496