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 3pus_1_B DATA FIRST_RESID 82 DATA SEQUENCE VQNGSQLFIK ELRSRTFPSA EDVVARVPGS QLTLGYMEEH GFTEPILVPK DATA SEQUENCE KDGLGLAVPA PTFYVSDVEN YVGPERSVDV TDVTKQKDCK MKLKEFVDYY DATA SEQUENCE YSTNRKRVLN VTNLEFSDTR MSSFVEPPDI VKKLSWVENY WPDDALLAKP DATA SEQUENCE KVTKYCLICV KDSYTDFHID SGGASAWYHV LKGEKTFYLI RPASANISLY DATA SEQUENCE ERWRSASNHS EMFFADQVDK CYKCIVKQGQ TLFIPSGWIY ATLTPVDCLA DATA SEQUENCE FAGHFLHSLS VEMQMRAYEV ERRLKLGSLT QFPNFETACW YMGKHLLEAF DATA SEQUENCE KGSHKSGKQL PPHLVQGAKI LNGAFRSWTK KQALAEHEDE LPEHFKPSQL DATA SEQUENCE IKDLAKEIRL SENA 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 82 V HA 0.000 nan 4.120 nan 0.000 0.244 82 V C 0.000 176.129 176.094 0.059 0.000 1.182 82 V CA 0.000 62.334 62.300 0.058 0.000 1.235 82 V CB 0.000 31.874 31.823 0.085 0.000 1.184 83 Q N 2.997 122.802 119.800 0.008 0.000 2.259 83 Q HA 0.682 5.015 4.340 -0.011 0.000 0.249 83 Q C 0.231 176.104 176.000 -0.212 0.000 0.914 83 Q CA -0.576 55.191 55.803 -0.060 0.000 0.904 83 Q CB 0.750 29.445 28.738 -0.071 0.000 1.213 83 Q HN 1.136 nan 8.270 nan 0.000 0.428 84 N N 0.721 119.194 118.700 -0.378 0.000 2.454 84 N HA 0.372 5.106 4.740 -0.011 0.000 0.260 84 N C 1.285 176.327 175.510 -0.779 0.000 1.218 84 N CA 1.453 53.834 53.050 -1.115 0.000 0.904 84 N CB 1.101 39.280 38.487 -0.512 0.000 1.065 84 N HN 1.244 nan 8.380 nan 0.000 0.462 85 G N 0.467 108.625 108.800 -1.069 0.000 2.284 85 G HA2 -0.324 3.629 3.960 -0.011 0.000 0.230 85 G HA3 -0.324 3.629 3.960 -0.011 0.000 0.230 85 G C 0.309 175.179 174.900 -0.049 0.000 1.021 85 G CA 0.376 45.341 45.100 -0.225 0.000 0.619 85 G HN 0.914 nan 8.290 nan 0.000 0.510 86 S N 0.254 115.911 115.700 -0.072 0.000 2.569 86 S HA 0.476 4.939 4.470 -0.011 0.000 0.274 86 S C 1.655 176.306 174.600 0.086 0.000 1.353 86 S CA 1.350 59.565 58.200 0.024 0.000 1.023 86 S CB 1.021 64.233 63.200 0.020 0.000 0.876 86 S HN 1.920 nan 8.310 nan 0.000 0.540 87 Q N 0.822 120.658 119.800 0.060 0.000 2.077 87 Q HA -0.117 4.217 4.340 -0.011 0.000 0.206 87 Q C 2.161 178.189 176.000 0.046 0.000 0.989 87 Q CA 2.027 57.862 55.803 0.053 0.000 0.853 87 Q CB -1.244 27.515 28.738 0.034 0.000 0.907 87 Q HN 0.967 nan 8.270 nan 0.000 0.418 88 L N -0.883 120.366 121.223 0.044 0.000 2.201 88 L HA 0.091 4.425 4.340 -0.011 0.000 0.212 88 L C 2.322 179.199 176.870 0.013 0.000 1.105 88 L CA 2.019 56.871 54.840 0.020 0.000 0.775 88 L CB -0.545 41.524 42.059 0.018 0.000 0.913 88 L HN 0.524 nan 8.230 nan 0.000 0.440 89 F N -0.043 119.842 119.950 -0.109 0.000 2.102 89 F HA -0.201 4.319 4.527 -0.012 0.000 0.298 89 F C 2.033 177.705 175.800 -0.213 0.000 1.105 89 F CA 1.845 59.737 58.000 -0.180 0.000 1.239 89 F CB -0.166 38.711 39.000 -0.206 0.000 0.991 89 F HN 0.087 nan 8.300 nan 0.000 0.474 90 I N 1.350 121.906 120.570 -0.024 0.000 2.394 90 I HA -0.186 3.977 4.170 -0.011 0.000 0.251 90 I C 2.663 178.698 176.117 -0.136 0.000 1.136 90 I CA 1.844 63.081 61.300 -0.106 0.000 1.425 90 I CB -1.040 36.987 38.000 0.046 0.000 1.079 90 I HN 0.190 nan 8.210 nan 0.000 0.425 91 K N 0.274 120.617 120.400 -0.096 0.000 2.288 91 K HA -0.091 4.223 4.320 -0.011 0.000 0.201 91 K C 1.821 178.346 176.600 -0.126 0.000 1.048 91 K CA 1.494 57.732 56.287 -0.081 0.000 0.956 91 K CB -0.811 31.661 32.500 -0.047 0.000 0.746 91 K HN 0.540 nan 8.250 nan 0.000 0.461 92 E N -0.559 119.513 120.200 -0.214 0.000 2.140 92 E HA 0.030 4.373 4.350 -0.011 0.000 0.191 92 E C 1.981 178.387 176.600 -0.323 0.000 0.973 92 E CA 0.626 56.871 56.400 -0.258 0.000 0.829 92 E CB 0.023 29.540 29.700 -0.305 0.000 0.781 92 E HN 0.318 nan 8.360 nan 0.000 0.466 93 L N 1.463 122.400 121.223 -0.476 0.000 2.093 93 L HA -0.079 4.255 4.340 -0.011 0.000 0.208 93 L C 2.096 178.912 176.870 -0.090 0.000 1.085 93 L CA 1.551 56.138 54.840 -0.422 0.000 0.755 93 L CB -0.083 41.554 42.059 -0.703 0.000 0.904 93 L HN -0.096 nan 8.230 nan 0.000 0.435 94 R N -1.255 119.200 120.500 -0.075 0.000 2.120 94 R HA -0.055 4.278 4.340 -0.011 0.000 0.234 94 R C 2.073 178.400 176.300 0.045 0.000 1.123 94 R CA 1.410 57.526 56.100 0.027 0.000 0.975 94 R CB -0.282 30.025 30.300 0.010 0.000 0.866 94 R HN 0.352 nan 8.270 nan 0.000 0.446 95 S N -0.201 115.492 115.700 -0.011 0.000 2.496 95 S HA 0.041 4.504 4.470 -0.011 0.000 0.224 95 S C 1.098 175.692 174.600 -0.010 0.000 0.996 95 S CA 0.242 58.435 58.200 -0.010 0.000 0.927 95 S CB 0.038 63.212 63.200 -0.043 0.000 0.774 95 S HN 0.394 nan 8.310 nan 0.000 0.524 96 R N 1.515 122.008 120.500 -0.011 0.000 2.539 96 R HA 0.542 4.875 4.340 -0.011 0.000 0.275 96 R C 0.041 176.344 176.300 0.005 0.000 1.077 96 R CA -0.058 55.993 56.100 -0.082 0.000 1.097 96 R CB -0.337 29.838 30.300 -0.208 0.000 1.018 96 R HN 0.173 nan 8.270 nan 0.000 0.483 97 T N 1.777 116.235 114.554 -0.161 0.000 2.797 97 T HA 0.736 5.079 4.350 -0.011 0.000 0.279 97 T C -1.093 173.494 174.700 -0.189 0.000 0.991 97 T CA -0.317 61.767 62.100 -0.026 0.000 0.979 97 T CB -0.034 68.827 68.868 -0.011 0.000 0.943 97 T HN 0.397 nan 8.240 nan 0.000 0.444 98 F N 4.602 124.617 119.950 0.108 0.000 2.561 98 F HA 0.574 5.095 4.527 -0.011 0.000 0.321 98 F C -1.659 174.189 175.800 0.080 0.000 1.065 98 F CA -2.187 55.881 58.000 0.113 0.000 0.934 98 F CB 1.418 40.542 39.000 0.208 0.000 1.215 98 F HN 0.427 nan 8.300 nan 0.000 0.471 99 P HA 0.016 nan 4.420 nan 0.000 0.268 99 P C -0.446 177.009 177.300 0.259 0.000 1.208 99 P CA -0.145 63.055 63.100 0.167 0.000 0.777 99 P CB 1.086 32.814 31.700 0.047 0.000 0.875 100 S N 0.904 116.746 115.700 0.237 0.000 2.592 100 S HA 0.331 4.795 4.470 -0.011 0.000 0.271 100 S C 1.342 176.114 174.600 0.288 0.000 1.326 100 S CA -0.045 58.285 58.200 0.215 0.000 1.024 100 S CB 0.247 63.532 63.200 0.141 0.000 0.921 100 S HN 0.507 nan 8.310 nan 0.000 0.527 101 A N 2.645 125.578 122.820 0.187 0.000 2.235 101 A HA 0.133 4.447 4.320 -0.011 0.000 0.208 101 A C 1.716 179.300 177.584 -0.000 0.000 1.172 101 A CA 1.062 53.156 52.037 0.095 0.000 0.786 101 A CB -0.758 18.261 19.000 0.031 0.000 0.804 101 A HN 0.974 nan 8.150 nan 0.000 0.479 102 E N 1.232 121.457 120.200 0.043 0.000 2.130 102 E HA -0.230 4.114 4.350 -0.011 0.000 0.196 102 E C 1.083 177.680 176.600 -0.005 0.000 0.998 102 E CA 1.859 58.270 56.400 0.018 0.000 0.806 102 E CB -0.116 29.610 29.700 0.044 0.000 0.738 102 E HN 0.618 nan 8.360 nan 0.000 0.459 103 D N -0.751 119.652 120.400 0.006 0.000 2.144 103 D HA -0.137 4.496 4.640 -0.011 0.000 0.199 103 D C 1.905 178.138 176.300 -0.112 0.000 0.984 103 D CA 1.927 55.917 54.000 -0.017 0.000 0.834 103 D CB -0.031 40.813 40.800 0.072 0.000 0.955 103 D HN 0.400 nan 8.370 nan 0.000 0.465 104 V N -2.422 117.350 119.914 -0.238 0.000 3.484 104 V HA 0.196 4.309 4.120 -0.011 0.000 0.252 104 V C 0.722 176.699 176.094 -0.195 0.000 1.282 104 V CA -0.267 61.881 62.300 -0.253 0.000 1.104 104 V CB 0.364 31.907 31.823 -0.468 0.000 0.868 104 V HN -0.163 nan 8.190 nan 0.000 0.457 105 V N 3.130 122.932 119.914 -0.186 0.000 2.385 105 V HA 0.766 4.880 4.120 -0.011 0.000 0.269 105 V C 0.823 176.856 176.094 -0.101 0.000 1.043 105 V CA 0.046 62.249 62.300 -0.162 0.000 0.906 105 V CB 0.426 32.151 31.823 -0.162 0.000 0.995 105 V HN 0.586 nan 8.190 nan 0.000 0.467 106 A N 6.429 129.197 122.820 -0.087 0.000 2.409 106 A HA 0.527 4.841 4.320 -0.011 0.000 0.262 106 A C 0.407 177.946 177.584 -0.074 0.000 1.113 106 A CA -0.381 51.616 52.037 -0.068 0.000 0.790 106 A CB 0.130 19.097 19.000 -0.055 0.000 1.046 106 A HN 0.853 nan 8.150 nan 0.000 0.496 107 R N 1.352 121.812 120.500 -0.066 0.000 2.254 107 R HA 0.535 4.869 4.340 -0.011 0.000 0.318 107 R C -1.230 175.009 176.300 -0.102 0.000 1.031 107 R CA -0.261 55.799 56.100 -0.068 0.000 0.905 107 R CB 1.339 31.612 30.300 -0.045 0.000 1.050 107 R HN 0.432 nan 8.270 nan 0.000 0.456 108 V N 5.016 124.851 119.914 -0.132 0.000 2.668 108 V HA 0.298 4.411 4.120 -0.011 0.000 0.304 108 V C -2.195 173.789 176.094 -0.184 0.000 1.071 108 V CA -2.053 60.118 62.300 -0.214 0.000 0.894 108 V CB 2.243 33.830 31.823 -0.393 0.000 1.008 108 V HN 0.739 nan 8.190 nan 0.000 0.425 109 P HA 0.094 nan 4.420 nan 0.000 0.268 109 P C 1.056 178.253 177.300 -0.172 0.000 1.205 109 P CA 0.348 63.368 63.100 -0.133 0.000 0.771 109 P CB 1.042 32.673 31.700 -0.115 0.000 0.858 110 G N 2.575 111.299 108.800 -0.127 0.000 2.440 110 G HA2 -0.292 3.661 3.960 -0.011 0.000 0.218 110 G HA3 -0.292 3.661 3.960 -0.011 0.000 0.218 110 G C 1.550 176.347 174.900 -0.172 0.000 1.154 110 G CA 1.095 46.111 45.100 -0.140 0.000 0.767 110 G HN 0.616 nan 8.290 nan 0.000 0.552 111 S N -0.578 115.037 115.700 -0.142 0.000 2.469 111 S HA 0.048 4.511 4.470 -0.011 0.000 0.238 111 S C 2.300 176.804 174.600 -0.159 0.000 0.998 111 S CA 1.736 59.856 58.200 -0.133 0.000 0.957 111 S CB -0.327 62.814 63.200 -0.098 0.000 0.764 111 S HN 0.694 nan 8.310 nan 0.000 0.514 112 Q N 0.312 119.984 119.800 -0.213 0.000 2.398 112 Q HA 0.447 4.780 4.340 -0.011 0.000 0.204 112 Q C 1.115 176.886 176.000 -0.382 0.000 0.932 112 Q CA 0.514 56.160 55.803 -0.262 0.000 0.916 112 Q CB -0.630 27.926 28.738 -0.304 0.000 1.024 112 Q HN 0.538 nan 8.270 nan 0.000 0.504 113 L N 3.154 124.130 121.223 -0.412 0.000 2.404 113 L HA 0.331 4.665 4.340 -0.011 0.000 0.277 113 L C 0.465 177.164 176.870 -0.286 0.000 1.184 113 L CA 0.590 55.145 54.840 -0.475 0.000 1.013 113 L CB 0.236 41.972 42.059 -0.537 0.000 1.318 113 L HN 0.492 nan 8.230 nan 0.000 0.435 114 T N -0.868 113.592 114.554 -0.156 0.000 2.883 114 T HA 0.324 4.667 4.350 -0.011 0.000 0.284 114 T C 0.987 175.662 174.700 -0.042 0.000 1.041 114 T CA -0.823 61.222 62.100 -0.093 0.000 1.007 114 T CB 0.895 69.731 68.868 -0.052 0.000 1.220 114 T HN 0.118 nan 8.240 nan 0.000 0.552 115 L N 1.551 122.751 121.223 -0.039 0.000 2.012 115 L HA 0.141 4.474 4.340 -0.011 0.000 0.210 115 L C 2.720 179.598 176.870 0.014 0.000 1.073 115 L CA 2.717 57.548 54.840 -0.014 0.000 0.748 115 L CB -1.594 40.464 42.059 -0.002 0.000 0.891 115 L HN 1.026 nan 8.230 nan 0.000 0.431 116 G N -1.986 106.829 108.800 0.024 0.000 2.491 116 G HA2 -0.408 3.545 3.960 -0.011 0.000 0.218 116 G HA3 -0.408 3.545 3.960 -0.011 0.000 0.218 116 G C 1.654 176.586 174.900 0.053 0.000 1.180 116 G CA 1.103 46.222 45.100 0.032 0.000 0.774 116 G HN 0.486 nan 8.290 nan 0.000 0.562 117 Y N 0.754 121.039 120.300 -0.025 0.000 2.081 117 Y HA -0.231 4.312 4.550 -0.011 0.000 0.280 117 Y C 2.947 178.867 175.900 0.034 0.000 1.163 117 Y CA 2.283 60.400 58.100 0.028 0.000 1.135 117 Y CB -0.101 38.328 38.460 -0.051 0.000 0.970 117 Y HN 0.087 nan 8.280 nan 0.000 0.498 118 M N 0.265 119.901 119.600 0.060 0.000 2.080 118 M HA -0.234 4.239 4.480 -0.011 0.000 0.260 118 M C 2.052 178.311 176.300 -0.068 0.000 1.068 118 M CA 1.830 57.099 55.300 -0.051 0.000 1.109 118 M CB -1.269 31.282 32.600 -0.082 0.000 1.342 118 M HN 0.403 nan 8.290 nan 0.000 0.405 119 E N -0.106 120.064 120.200 -0.050 0.000 2.077 119 E HA -0.230 4.113 4.350 -0.011 0.000 0.193 119 E C 2.001 178.532 176.600 -0.114 0.000 0.989 119 E CA 1.425 57.787 56.400 -0.063 0.000 0.800 119 E CB -0.161 29.528 29.700 -0.019 0.000 0.746 119 E HN 0.591 nan 8.360 nan 0.000 0.452 120 E N 0.217 120.327 120.200 -0.151 0.000 2.047 120 E HA -0.200 4.143 4.350 -0.011 0.000 0.191 120 E C 1.557 177.932 176.600 -0.374 0.000 0.987 120 E CA 1.185 57.430 56.400 -0.258 0.000 0.799 120 E CB 0.010 29.529 29.700 -0.303 0.000 0.752 120 E HN 0.385 nan 8.360 nan 0.000 0.449 121 H N -1.485 117.390 119.070 -0.325 0.000 2.547 121 H HA 0.237 4.787 4.556 -0.011 0.000 0.272 121 H C 1.175 176.417 175.328 -0.143 0.000 0.971 121 H CA 0.829 56.695 56.048 -0.302 0.000 1.245 121 H CB 1.073 30.497 29.762 -0.563 0.000 1.440 121 H HN 0.428 nan 8.280 nan 0.000 0.540 122 G N 0.447 109.239 108.800 -0.014 0.000 2.159 122 G HA2 -0.344 3.609 3.960 -0.011 0.000 0.256 122 G HA3 -0.344 3.609 3.960 -0.011 0.000 0.256 122 G C 0.318 175.328 174.900 0.183 0.000 0.977 122 G CA 0.066 45.189 45.100 0.038 0.000 0.652 122 G HN 0.436 nan 8.290 nan 0.000 0.531 123 F N 0.381 120.318 119.950 -0.021 0.000 2.943 123 F HA -0.256 4.265 4.527 -0.011 0.000 0.258 123 F C 1.530 177.372 175.800 0.071 0.000 0.995 123 F CA 2.087 60.086 58.000 -0.001 0.000 0.896 123 F CB -1.636 37.331 39.000 -0.055 0.000 0.821 123 F HN 0.979 nan 8.300 nan 0.000 0.828 124 T N -2.727 111.962 114.554 0.224 0.000 3.040 124 T HA 0.236 4.579 4.350 -0.011 0.000 0.250 124 T C 0.423 175.275 174.700 0.253 0.000 1.058 124 T CA 0.278 62.495 62.100 0.196 0.000 0.988 124 T CB 0.508 69.480 68.868 0.172 0.000 0.993 124 T HN 0.314 nan 8.240 nan 0.000 0.519 125 E N 2.153 122.435 120.200 0.136 0.000 2.227 125 E HA 0.461 4.804 4.350 -0.011 0.000 0.268 125 E C -2.999 173.498 176.600 -0.171 0.000 0.907 125 E CA -2.816 53.550 56.400 -0.057 0.000 0.786 125 E CB 1.738 31.430 29.700 -0.013 0.000 1.191 125 E HN 0.115 nan 8.360 nan 0.000 0.411 126 P HA 0.123 nan 4.420 nan 0.000 0.268 126 P C -0.353 176.884 177.300 -0.105 0.000 1.208 126 P CA 0.318 63.220 63.100 -0.330 0.000 0.777 126 P CB 0.491 31.845 31.700 -0.576 0.000 0.875 127 I N 1.841 122.425 120.570 0.024 0.000 2.466 127 I HA 0.305 4.469 4.170 -0.011 0.000 0.289 127 I C -0.571 175.584 176.117 0.064 0.000 1.026 127 I CA -0.971 60.331 61.300 0.004 0.000 1.078 127 I CB 1.802 39.752 38.000 -0.083 0.000 1.249 127 I HN 0.137 nan 8.210 nan 0.000 0.429 128 L N 8.324 129.544 121.223 -0.005 0.000 2.287 128 L HA 0.538 4.872 4.340 -0.011 0.000 0.287 128 L C -0.826 176.061 176.870 0.029 0.000 1.022 128 L CA -0.271 54.579 54.840 0.016 0.000 0.814 128 L CB 1.494 43.533 42.059 -0.034 0.000 1.217 128 L HN 0.330 nan 8.230 nan 0.000 0.420 129 V N 8.617 128.589 119.914 0.097 0.000 2.293 129 V HA 0.353 4.466 4.120 -0.011 0.000 0.275 129 V C -1.431 174.703 176.094 0.067 0.000 1.021 129 V CA -0.978 61.363 62.300 0.069 0.000 0.815 129 V CB 1.013 32.916 31.823 0.134 0.000 1.025 129 V HN 0.731 nan 8.190 nan 0.000 0.448 130 P HA -0.127 nan 4.420 nan 0.000 0.216 130 P C 0.159 177.487 177.300 0.047 0.000 1.150 130 P CA 1.265 64.382 63.100 0.030 0.000 0.837 130 P CB 0.332 32.037 31.700 0.009 0.000 0.786 131 K N -1.107 119.319 120.400 0.044 0.000 2.477 131 K HA 0.386 4.699 4.320 -0.011 0.000 0.255 131 K C 0.696 177.326 176.600 0.050 0.000 0.952 131 K CA -1.055 55.264 56.287 0.054 0.000 0.826 131 K CB 1.751 34.268 32.500 0.028 0.000 1.331 131 K HN -0.260 nan 8.250 nan 0.000 0.437 132 K N -0.019 120.416 120.400 0.058 0.000 2.366 132 K HA -0.005 4.309 4.320 -0.011 0.000 0.198 132 K C -0.676 175.905 176.600 -0.031 0.000 1.044 132 K CA 0.260 56.556 56.287 0.015 0.000 0.973 132 K CB -0.231 32.255 32.500 -0.024 0.000 0.767 132 K HN 0.526 nan 8.250 nan 0.000 0.475 133 D N 1.882 122.266 120.400 -0.026 0.000 2.662 133 D HA 0.014 4.647 4.640 -0.011 0.000 0.233 133 D C 1.179 177.443 176.300 -0.060 0.000 1.129 133 D CA 1.798 55.772 54.000 -0.043 0.000 0.851 133 D CB 0.478 41.258 40.800 -0.034 0.000 1.152 133 D HN 0.521 nan 8.370 nan 0.000 0.507 134 G N 1.626 110.382 108.800 -0.074 0.000 2.213 134 G HA2 -0.299 3.654 3.960 -0.011 0.000 0.236 134 G HA3 -0.299 3.654 3.960 -0.011 0.000 0.236 134 G C 1.035 175.870 174.900 -0.109 0.000 0.991 134 G CA 0.138 45.185 45.100 -0.088 0.000 0.629 134 G HN 0.495 nan 8.290 nan 0.000 0.517 135 L N 0.678 121.836 121.223 -0.108 0.000 2.240 135 L HA 0.338 4.671 4.340 -0.011 0.000 0.211 135 L C 2.355 179.129 176.870 -0.160 0.000 1.106 135 L CA 1.248 56.013 54.840 -0.125 0.000 0.793 135 L CB -0.297 41.708 42.059 -0.090 0.000 0.927 135 L HN 1.155 nan 8.230 nan 0.000 0.446 136 G N 0.937 109.645 108.800 -0.154 0.000 2.143 136 G HA2 -0.297 3.656 3.960 -0.011 0.000 0.248 136 G HA3 -0.297 3.656 3.960 -0.011 0.000 0.248 136 G C -0.038 174.730 174.900 -0.220 0.000 0.991 136 G CA 0.252 45.250 45.100 -0.169 0.000 0.689 136 G HN 0.217 nan 8.290 nan 0.000 0.522 137 L N 1.070 122.148 121.223 -0.241 0.000 2.313 137 L HA 0.769 5.103 4.340 -0.011 0.000 0.282 137 L C 0.519 177.222 176.870 -0.279 0.000 1.092 137 L CA 0.012 54.656 54.840 -0.327 0.000 0.831 137 L CB 0.802 42.641 42.059 -0.367 0.000 1.159 137 L HN 0.750 nan 8.230 nan 0.000 0.442 138 A N 6.159 128.813 122.820 -0.277 0.000 2.260 138 A HA 0.724 5.038 4.320 -0.011 0.000 0.314 138 A C -0.692 176.735 177.584 -0.262 0.000 1.257 138 A CA -0.018 51.884 52.037 -0.225 0.000 0.871 138 A CB 0.679 19.573 19.000 -0.176 0.000 1.166 138 A HN 1.181 nan 8.150 nan 0.000 0.522 139 V N 0.207 119.968 119.914 -0.255 0.000 3.147 139 V HA 0.793 4.906 4.120 -0.011 0.000 0.306 139 V C -2.867 173.069 176.094 -0.264 0.000 1.209 139 V CA -2.094 60.021 62.300 -0.309 0.000 1.023 139 V CB 1.448 33.119 31.823 -0.253 0.000 1.059 139 V HN 0.733 nan 8.190 nan 0.000 0.435 140 P HA 0.360 nan 4.420 nan 0.000 0.271 140 P C 0.095 177.286 177.300 -0.182 0.000 1.233 140 P CA 0.236 63.078 63.100 -0.431 0.000 0.789 140 P CB 0.480 31.558 31.700 -1.037 0.000 0.951 141 A N 2.860 125.609 122.820 -0.118 0.000 2.507 141 A HA 0.167 4.480 4.320 -0.011 0.000 0.235 141 A C -1.081 176.513 177.584 0.016 0.000 1.070 141 A CA -0.658 51.361 52.037 -0.031 0.000 0.768 141 A CB -1.073 17.910 19.000 -0.027 0.000 1.011 141 A HN 0.480 nan 8.150 nan 0.000 0.502 142 P HA -0.062 nan 4.420 nan 0.000 0.234 142 P C 0.798 178.054 177.300 -0.074 0.000 1.167 142 P CA 1.375 64.503 63.100 0.046 0.000 0.763 142 P CB -0.504 31.240 31.700 0.073 0.000 0.835 143 T N -3.290 111.194 114.554 -0.117 0.000 3.565 143 T HA 0.136 4.479 4.350 -0.011 0.000 0.248 143 T C -0.172 174.175 174.700 -0.589 0.000 1.033 143 T CA -0.369 61.541 62.100 -0.316 0.000 0.952 143 T CB -1.437 67.382 68.868 -0.083 0.000 1.072 143 T HN -0.070 nan 8.240 nan 0.000 0.609 144 F N 2.045 121.559 119.950 -0.728 0.000 2.477 144 F HA 0.618 5.140 4.527 -0.009 0.000 0.335 144 F C -1.272 174.239 175.800 -0.483 0.000 1.130 144 F CA -1.741 55.964 58.000 -0.492 0.000 0.948 144 F CB 1.154 40.038 39.000 -0.192 0.000 1.154 144 F HN 0.049 nan 8.300 nan 0.000 0.439 145 Y N 3.617 123.754 120.300 -0.272 0.000 2.650 145 Y HA 0.410 4.955 4.550 -0.008 0.000 0.331 145 Y C 0.908 176.723 175.900 -0.142 0.000 1.082 145 Y CA -1.100 56.948 58.100 -0.088 0.000 1.171 145 Y CB 0.441 38.911 38.460 0.016 0.000 1.326 145 Y HN 0.292 nan 8.280 nan 0.000 0.513 146 V N 0.166 120.183 119.914 0.171 0.000 2.324 146 V HA -0.321 3.792 4.120 -0.011 0.000 0.250 146 V C 1.999 178.155 176.094 0.103 0.000 1.060 146 V CA 2.639 64.956 62.300 0.027 0.000 1.042 146 V CB -1.152 30.506 31.823 -0.275 0.000 0.650 146 V HN 0.944 nan 8.190 nan 0.000 0.450 147 S N 0.136 115.964 115.700 0.214 0.000 2.374 147 S HA -0.294 4.169 4.470 -0.011 0.000 0.227 147 S C 1.667 176.213 174.600 -0.091 0.000 1.037 147 S CA 1.803 60.026 58.200 0.038 0.000 1.024 147 S CB -0.654 62.500 63.200 -0.077 0.000 0.861 147 S HN 0.632 nan 8.310 nan 0.000 0.456 148 D N 1.423 121.704 120.400 -0.199 0.000 2.117 148 D HA -0.021 4.612 4.640 -0.011 0.000 0.197 148 D C 2.190 178.336 176.300 -0.258 0.000 0.987 148 D CA 1.020 54.765 54.000 -0.425 0.000 0.829 148 D CB -0.557 39.663 40.800 -0.968 0.000 0.961 148 D HN 0.334 nan 8.370 nan 0.000 0.460 149 V N 1.383 121.213 119.914 -0.140 0.000 2.287 149 V HA -0.245 3.868 4.120 -0.011 0.000 0.248 149 V C 2.520 178.657 176.094 0.072 0.000 1.053 149 V CA 1.819 64.172 62.300 0.087 0.000 1.027 149 V CB -0.467 31.412 31.823 0.092 0.000 0.646 149 V HN 0.238 nan 8.190 nan 0.000 0.447 150 E N 0.376 120.593 120.200 0.028 0.000 2.097 150 E HA -0.328 4.015 4.350 -0.011 0.000 0.196 150 E C 2.086 178.684 176.600 -0.004 0.000 1.000 150 E CA 1.916 58.337 56.400 0.036 0.000 0.804 150 E CB -0.178 29.543 29.700 0.034 0.000 0.740 150 E HN 0.644 nan 8.360 nan 0.000 0.454 151 N N -0.616 118.024 118.700 -0.100 0.000 2.058 151 N HA -0.177 4.556 4.740 -0.011 0.000 0.191 151 N C 1.523 176.947 175.510 -0.143 0.000 1.037 151 N CA 1.614 54.541 53.050 -0.204 0.000 0.848 151 N CB -0.325 37.904 38.487 -0.430 0.000 1.021 151 N HN 0.201 nan 8.380 nan 0.000 0.422 152 Y N -0.583 119.785 120.300 0.113 0.000 2.420 152 Y HA 0.143 4.687 4.550 -0.010 0.000 0.292 152 Y C 2.191 178.169 175.900 0.129 0.000 1.119 152 Y CA 0.288 58.489 58.100 0.168 0.000 1.229 152 Y CB -0.176 38.479 38.460 0.325 0.000 1.026 152 Y HN -0.057 nan 8.280 nan 0.000 0.554 153 V N -1.303 118.753 119.914 0.237 0.000 2.500 153 V HA 0.271 4.384 4.120 -0.011 0.000 0.243 153 V C 0.868 177.038 176.094 0.128 0.000 1.039 153 V CA 1.201 63.608 62.300 0.178 0.000 1.053 153 V CB -0.620 31.293 31.823 0.149 0.000 0.695 153 V HN 0.456 nan 8.190 nan 0.000 0.463 154 G N 0.727 109.585 108.800 0.097 0.000 3.400 154 G HA2 -0.038 3.915 3.960 -0.011 0.000 0.679 154 G HA3 -0.038 3.915 3.960 -0.011 0.000 0.679 154 G C -1.762 173.175 174.900 0.062 0.000 1.239 154 G CA -0.137 45.005 45.100 0.069 0.000 1.049 154 G HN 0.120 nan 8.290 nan 0.000 0.539 155 P HA -0.085 nan 4.420 nan 0.000 0.219 155 P C 1.089 178.422 177.300 0.055 0.000 1.146 155 P CA 1.210 64.341 63.100 0.052 0.000 0.808 155 P CB 0.386 32.105 31.700 0.033 0.000 0.779 156 E N -0.536 119.692 120.200 0.047 0.000 2.478 156 E HA -0.009 4.334 4.350 -0.011 0.000 0.194 156 E C 0.987 177.615 176.600 0.047 0.000 1.045 156 E CA -0.030 56.397 56.400 0.044 0.000 0.868 156 E CB -0.459 29.262 29.700 0.035 0.000 0.885 156 E HN 0.204 nan 8.360 nan 0.000 0.505 157 R N 1.211 121.744 120.500 0.054 0.000 2.538 157 R HA 0.017 4.350 4.340 -0.011 0.000 0.282 157 R C 0.036 176.366 176.300 0.050 0.000 1.009 157 R CA 0.179 56.312 56.100 0.054 0.000 1.063 157 R CB 0.414 30.754 30.300 0.067 0.000 0.945 157 R HN -0.215 nan 8.270 nan 0.000 0.414 158 S N 3.424 119.148 115.700 0.040 0.000 2.545 158 S HA 0.488 4.951 4.470 -0.011 0.000 0.275 158 S C -0.581 174.034 174.600 0.025 0.000 1.299 158 S CA -0.292 57.927 58.200 0.032 0.000 1.048 158 S CB 0.389 63.604 63.200 0.024 0.000 0.938 158 S HN 0.491 nan 8.310 nan 0.000 0.496 159 V N 2.050 121.972 119.914 0.012 0.000 3.007 159 V HA 0.610 4.724 4.120 -0.011 0.000 0.311 159 V C -0.961 175.110 176.094 -0.038 0.000 1.120 159 V CA -1.197 61.095 62.300 -0.013 0.000 0.980 159 V CB 2.017 33.815 31.823 -0.042 0.000 1.033 159 V HN 0.783 nan 8.190 nan 0.000 0.429 160 D N 2.174 122.546 120.400 -0.047 0.000 2.295 160 D HA 0.464 5.097 4.640 -0.011 0.000 0.248 160 D C -0.710 175.523 176.300 -0.112 0.000 1.154 160 D CA 0.035 54.001 54.000 -0.058 0.000 0.857 160 D CB 2.262 43.040 40.800 -0.038 0.000 1.117 160 D HN 0.431 nan 8.370 nan 0.000 0.468 161 V N 2.658 122.507 119.914 -0.108 0.000 2.487 161 V HA 0.197 4.310 4.120 -0.011 0.000 0.298 161 V C 0.323 176.362 176.094 -0.092 0.000 1.028 161 V CA -0.630 61.580 62.300 -0.149 0.000 0.860 161 V CB 2.022 33.767 31.823 -0.129 0.000 0.991 161 V HN 0.485 nan 8.190 nan 0.000 0.427 162 T N 3.295 117.797 114.554 -0.086 0.000 2.743 162 T HA 0.174 4.517 4.350 -0.011 0.000 0.293 162 T C -0.116 174.567 174.700 -0.029 0.000 0.945 162 T CA -0.171 61.898 62.100 -0.052 0.000 1.030 162 T CB 0.687 69.525 68.868 -0.050 0.000 0.912 162 T HN 0.704 nan 8.240 nan 0.000 0.483 163 D N 4.035 124.418 120.400 -0.028 0.000 2.453 163 D HA 0.100 4.733 4.640 -0.011 0.000 0.223 163 D C 1.294 177.595 176.300 0.002 0.000 1.183 163 D CA -0.355 53.634 54.000 -0.019 0.000 0.933 163 D CB 0.516 41.300 40.800 -0.027 0.000 1.038 163 D HN 0.204 nan 8.370 nan 0.000 0.513 164 V N 3.517 123.448 119.914 0.028 0.000 2.317 164 V HA -0.314 3.799 4.120 -0.011 0.000 0.251 164 V C 2.420 178.535 176.094 0.035 0.000 1.065 164 V CA 2.226 64.557 62.300 0.052 0.000 1.049 164 V CB -0.638 31.244 31.823 0.099 0.000 0.651 164 V HN 0.574 nan 8.190 nan 0.000 0.450 165 T N -0.466 114.105 114.554 0.028 0.000 2.759 165 T HA -0.208 4.135 4.350 -0.011 0.000 0.269 165 T C 1.643 176.337 174.700 -0.010 0.000 1.042 165 T CA 1.558 63.666 62.100 0.013 0.000 1.140 165 T CB -0.205 68.674 68.868 0.018 0.000 0.864 165 T HN 0.550 nan 8.240 nan 0.000 0.455 166 K N 0.294 120.687 120.400 -0.012 0.000 2.358 166 K HA 0.164 4.477 4.320 -0.011 0.000 0.197 166 K C 0.452 177.032 176.600 -0.033 0.000 1.025 166 K CA -0.113 56.159 56.287 -0.025 0.000 1.104 166 K CB 0.402 32.889 32.500 -0.023 0.000 0.855 166 K HN -0.003 nan 8.250 nan 0.000 0.531 167 Q N -0.728 119.058 119.800 -0.024 0.000 2.426 167 Q HA -0.232 4.101 4.340 -0.011 0.000 0.254 167 Q C -0.136 175.847 176.000 -0.028 0.000 1.017 167 Q CA 1.888 57.679 55.803 -0.021 0.000 1.083 167 Q CB -2.277 26.442 28.738 -0.031 0.000 1.552 167 Q HN 0.542 nan 8.270 nan 0.000 0.532 168 K N 0.564 120.946 120.400 -0.029 0.000 2.123 168 K HA 0.476 4.789 4.320 -0.011 0.000 0.248 168 K C -0.252 176.328 176.600 -0.033 0.000 0.969 168 K CA -0.267 56.001 56.287 -0.032 0.000 0.882 168 K CB 1.298 33.780 32.500 -0.030 0.000 1.080 168 K HN 0.143 nan 8.250 nan 0.000 0.441 169 D N -0.983 119.397 120.400 -0.034 0.000 2.392 169 D HA 0.739 5.372 4.640 -0.011 0.000 0.246 169 D C -0.578 175.703 176.300 -0.033 0.000 1.013 169 D CA 0.160 54.138 54.000 -0.038 0.000 0.993 169 D CB 1.800 42.576 40.800 -0.040 0.000 1.219 169 D HN 0.956 nan 8.370 nan 0.000 0.538 170 C N -0.467 118.812 119.300 -0.035 0.000 3.231 170 C HA 0.561 5.014 4.460 -0.011 0.000 0.343 170 C C -1.632 173.342 174.990 -0.025 0.000 1.349 170 C CA -1.003 57.999 59.018 -0.026 0.000 1.209 170 C CB 1.388 29.114 27.740 -0.023 0.000 1.475 170 C HN 0.484 nan 8.230 nan 0.000 0.460 171 K N 1.679 122.071 120.400 -0.014 0.000 2.156 171 K HA 0.854 5.168 4.320 -0.011 0.000 0.250 171 K C -0.517 176.087 176.600 0.006 0.000 0.955 171 K CA -0.160 56.122 56.287 -0.007 0.000 0.855 171 K CB 1.802 34.301 32.500 -0.001 0.000 1.101 171 K HN 1.041 nan 8.250 nan 0.000 0.434 172 M N -2.285 117.324 119.600 0.016 0.000 2.643 172 M HA 0.387 4.861 4.480 -0.011 0.000 0.276 172 M C -0.693 175.639 176.300 0.053 0.000 1.200 172 M CA -1.117 54.206 55.300 0.040 0.000 0.863 172 M CB 1.054 33.690 32.600 0.060 0.000 1.711 172 M HN 0.311 nan 8.290 nan 0.000 0.492 173 K N 1.121 121.558 120.400 0.062 0.000 2.485 173 K HA 0.242 4.555 4.320 -0.011 0.000 0.277 173 K C 0.404 177.069 176.600 0.107 0.000 0.990 173 K CA 0.291 56.621 56.287 0.071 0.000 0.994 173 K CB 0.058 32.596 32.500 0.063 0.000 0.906 173 K HN 0.764 nan 8.250 nan 0.000 0.488 174 L N 2.772 124.058 121.223 0.106 0.000 2.079 174 L HA -0.100 4.233 4.340 -0.011 0.000 0.210 174 L C 2.841 179.821 176.870 0.183 0.000 1.081 174 L CA 3.132 58.062 54.840 0.151 0.000 0.752 174 L CB -0.870 41.259 42.059 0.118 0.000 0.896 174 L HN 0.894 nan 8.230 nan 0.000 0.433 175 K N -0.134 120.341 120.400 0.125 0.000 2.074 175 K HA -0.172 4.142 4.320 -0.011 0.000 0.209 175 K C 2.124 178.800 176.600 0.128 0.000 1.048 175 K CA 2.174 58.525 56.287 0.107 0.000 0.926 175 K CB -1.851 30.691 32.500 0.070 0.000 0.713 175 K HN 0.666 nan 8.250 nan 0.000 0.444 176 E N -0.187 120.096 120.200 0.138 0.000 2.106 176 E HA -0.008 4.336 4.350 -0.011 0.000 0.192 176 E C 1.837 178.563 176.600 0.210 0.000 0.984 176 E CA 1.258 57.744 56.400 0.144 0.000 0.806 176 E CB -0.705 29.066 29.700 0.118 0.000 0.750 176 E HN 0.730 nan 8.360 nan 0.000 0.458 177 F N 0.662 120.683 119.950 0.118 0.000 2.186 177 F HA -0.066 4.455 4.527 -0.009 0.000 0.299 177 F C 2.324 178.284 175.800 0.267 0.000 1.090 177 F CA 1.430 59.534 58.000 0.173 0.000 1.307 177 F CB -0.116 38.950 39.000 0.110 0.000 1.019 177 F HN 0.085 nan 8.300 nan 0.000 0.489 178 V N 0.372 120.370 119.914 0.140 0.000 2.427 178 V HA -0.268 3.846 4.120 -0.011 0.000 0.248 178 V C 1.912 178.102 176.094 0.161 0.000 1.051 178 V CA 2.190 64.555 62.300 0.109 0.000 1.048 178 V CB -0.662 31.272 31.823 0.184 0.000 0.666 178 V HN 0.239 nan 8.190 nan 0.000 0.456 179 D N -1.169 119.308 120.400 0.128 0.000 2.178 179 D HA -0.169 4.464 4.640 -0.011 0.000 0.202 179 D C 1.843 178.188 176.300 0.075 0.000 0.974 179 D CA 1.185 55.252 54.000 0.111 0.000 0.841 179 D CB -0.253 40.598 40.800 0.085 0.000 0.953 179 D HN 0.628 nan 8.370 nan 0.000 0.478 180 Y N 0.064 120.326 120.300 -0.065 0.000 2.145 180 Y HA -0.293 4.252 4.550 -0.009 0.000 0.286 180 Y C 2.174 177.964 175.900 -0.184 0.000 1.145 180 Y CA 1.378 59.406 58.100 -0.120 0.000 1.148 180 Y CB -0.756 37.615 38.460 -0.148 0.000 0.981 180 Y HN 0.008 nan 8.280 nan 0.000 0.507 181 Y N -0.450 119.443 120.300 -0.678 0.000 2.274 181 Y HA -0.257 4.286 4.550 -0.012 0.000 0.290 181 Y C 1.003 176.487 175.900 -0.694 0.000 1.145 181 Y CA 1.815 59.413 58.100 -0.837 0.000 1.203 181 Y CB -0.524 37.481 38.460 -0.758 0.000 0.984 181 Y HN 0.242 nan 8.280 nan 0.000 0.533 182 Y N -0.594 119.572 120.300 -0.223 0.000 2.532 182 Y HA 0.221 4.765 4.550 -0.010 0.000 0.283 182 Y C 1.163 176.935 175.900 -0.214 0.000 1.181 182 Y CA -0.002 57.980 58.100 -0.196 0.000 1.256 182 Y CB -0.129 38.283 38.460 -0.080 0.000 1.112 182 Y HN -0.118 nan 8.280 nan 0.000 0.521 183 S N -0.143 115.444 115.700 -0.188 0.000 2.585 183 S HA 0.303 4.766 4.470 -0.011 0.000 0.273 183 S C 1.584 176.088 174.600 -0.159 0.000 1.339 183 S CA 0.545 58.655 58.200 -0.150 0.000 1.028 183 S CB 1.035 64.129 63.200 -0.177 0.000 0.906 183 S HN 0.604 nan 8.310 nan 0.000 0.528 184 T N 2.744 117.239 114.554 -0.098 0.000 2.668 184 T HA 0.106 4.450 4.350 -0.011 0.000 0.258 184 T C 1.155 175.798 174.700 -0.096 0.000 1.051 184 T CA 1.521 63.568 62.100 -0.088 0.000 1.155 184 T CB -1.333 67.501 68.868 -0.056 0.000 0.864 184 T HN 1.001 nan 8.240 nan 0.000 0.413 185 N N 2.043 120.700 118.700 -0.071 0.000 2.767 185 N HA 0.441 5.174 4.740 -0.011 0.000 0.238 185 N C -0.185 175.292 175.510 -0.054 0.000 1.083 185 N CA -0.527 52.489 53.050 -0.057 0.000 0.964 185 N CB -0.299 38.170 38.487 -0.031 0.000 1.252 185 N HN 0.514 nan 8.380 nan 0.000 0.512 186 R N 0.881 121.325 120.500 -0.094 0.000 2.446 186 R HA 0.183 4.517 4.340 -0.011 0.000 0.314 186 R C 1.680 178.001 176.300 0.034 0.000 1.003 186 R CA 0.572 56.631 56.100 -0.069 0.000 1.018 186 R CB 0.641 30.837 30.300 -0.174 0.000 0.945 186 R HN 0.733 nan 8.270 nan 0.000 0.419 187 K N 3.141 123.598 120.400 0.095 0.000 1.995 187 K HA -0.010 4.303 4.320 -0.011 0.000 0.207 187 K C 1.490 178.158 176.600 0.113 0.000 1.041 187 K CA 1.666 58.004 56.287 0.085 0.000 0.942 187 K CB -0.615 31.929 32.500 0.073 0.000 0.731 187 K HN 0.695 nan 8.250 nan 0.000 0.439 188 R N -0.137 120.463 120.500 0.166 0.000 2.583 188 R HA 0.612 4.945 4.340 -0.011 0.000 0.268 188 R C -0.098 176.316 176.300 0.189 0.000 1.101 188 R CA 0.175 56.345 56.100 0.117 0.000 1.180 188 R CB 0.288 30.596 30.300 0.015 0.000 1.128 188 R HN 0.405 nan 8.270 nan 0.000 0.568 189 V N 2.427 122.411 119.914 0.118 0.000 2.334 189 V HA 0.502 4.615 4.120 -0.011 0.000 0.281 189 V C -0.489 175.670 176.094 0.108 0.000 1.016 189 V CA -0.428 61.971 62.300 0.165 0.000 0.832 189 V CB 0.562 32.461 31.823 0.127 0.000 0.999 189 V HN 0.650 nan 8.190 nan 0.000 0.439 190 L N 4.895 126.213 121.223 0.158 0.000 2.401 190 L HA 0.723 5.057 4.340 -0.011 0.000 0.266 190 L C -0.706 176.367 176.870 0.337 0.000 0.991 190 L CA -0.676 54.222 54.840 0.098 0.000 0.818 190 L CB 2.479 44.415 42.059 -0.205 0.000 1.321 190 L HN 0.452 nan 8.230 nan 0.000 0.413 191 N N 0.777 119.573 118.700 0.161 0.000 2.265 191 N HA 0.575 5.309 4.740 -0.011 0.000 0.300 191 N C -1.198 174.194 175.510 -0.198 0.000 1.148 191 N CA -0.484 52.625 53.050 0.099 0.000 0.772 191 N CB 2.996 41.525 38.487 0.070 0.000 1.434 191 N HN 0.176 nan 8.380 nan 0.000 0.481 192 V N 1.139 120.866 119.914 -0.312 0.000 2.328 192 V HA 0.388 4.502 4.120 -0.011 0.000 0.278 192 V C 0.674 176.698 176.094 -0.116 0.000 1.021 192 V CA -0.396 61.698 62.300 -0.344 0.000 0.838 192 V CB 0.850 32.354 31.823 -0.530 0.000 0.999 192 V HN 0.960 nan 8.190 nan 0.000 0.447 193 T N -0.633 113.878 114.554 -0.070 0.000 3.170 193 T HA 0.237 4.581 4.350 -0.011 0.000 0.288 193 T C 0.484 175.189 174.700 0.008 0.000 0.992 193 T CA -0.288 61.803 62.100 -0.014 0.000 0.909 193 T CB -0.132 68.714 68.868 -0.037 0.000 1.133 193 T HN 0.489 nan 8.240 nan 0.000 0.530 194 N N 1.134 119.870 118.700 0.059 0.000 2.307 194 N HA 0.179 4.912 4.740 -0.011 0.000 0.248 194 N C -0.822 174.861 175.510 0.287 0.000 1.322 194 N CA -0.352 52.798 53.050 0.165 0.000 0.861 194 N CB 1.431 39.959 38.487 0.067 0.000 1.303 194 N HN 0.245 nan 8.380 nan 0.000 0.498 195 L N 2.305 123.689 121.223 0.269 0.000 2.401 195 L HA 0.235 4.568 4.340 -0.011 0.000 0.283 195 L C 0.336 177.355 176.870 0.248 0.000 1.151 195 L CA 0.197 55.168 54.840 0.218 0.000 0.942 195 L CB -0.074 42.085 42.059 0.166 0.000 1.283 195 L HN -0.057 nan 8.230 nan 0.000 0.442 196 E N 4.397 124.595 120.200 -0.003 0.000 2.194 196 E HA 0.081 4.424 4.350 -0.011 0.000 0.284 196 E C -0.308 176.232 176.600 -0.100 0.000 1.035 196 E CA -0.214 55.953 56.400 -0.389 0.000 0.836 196 E CB 0.602 29.905 29.700 -0.661 0.000 1.070 196 E HN 0.583 nan 8.360 nan 0.000 0.401 197 F N 1.724 121.603 119.950 -0.118 0.000 2.698 197 F HA 0.224 4.746 4.527 -0.009 0.000 0.304 197 F C 1.377 177.148 175.800 -0.049 0.000 1.108 197 F CA -0.281 57.702 58.000 -0.029 0.000 1.263 197 F CB -0.148 38.890 39.000 0.063 0.000 1.013 197 F HN 0.246 nan 8.300 nan 0.000 0.532 198 S N -0.306 115.170 115.700 -0.373 0.000 2.474 198 S HA -0.197 4.266 4.470 -0.011 0.000 0.235 198 S C 1.002 175.525 174.600 -0.128 0.000 0.997 198 S CA 0.976 58.993 58.200 -0.304 0.000 0.949 198 S CB -0.710 62.293 63.200 -0.329 0.000 0.766 198 S HN 0.629 nan 8.310 nan 0.000 0.517 199 D N 1.716 122.074 120.400 -0.070 0.000 2.722 199 D HA 0.146 4.779 4.640 -0.011 0.000 0.239 199 D C 0.451 176.767 176.300 0.027 0.000 1.249 199 D CA -0.034 53.950 54.000 -0.028 0.000 0.830 199 D CB -0.137 40.644 40.800 -0.031 0.000 1.025 199 D HN 0.489 nan 8.370 nan 0.000 0.486 200 T N -5.953 108.642 114.554 0.069 0.000 2.838 200 T HA 0.566 4.909 4.350 -0.011 0.000 0.292 200 T C 1.363 176.109 174.700 0.077 0.000 1.113 200 T CA -0.272 61.892 62.100 0.106 0.000 1.008 200 T CB 1.611 70.591 68.868 0.187 0.000 1.259 200 T HN 0.017 nan 8.240 nan 0.000 0.520 201 R N 0.061 120.614 120.500 0.087 0.000 2.193 201 R HA 0.175 4.509 4.340 -0.011 0.000 0.229 201 R C 2.162 178.393 176.300 -0.115 0.000 1.110 201 R CA 1.916 58.024 56.100 0.013 0.000 0.988 201 R CB -1.466 28.918 30.300 0.140 0.000 0.871 201 R HN 0.833 nan 8.270 nan 0.000 0.458 202 M N -0.109 119.545 119.600 0.091 0.000 2.562 202 M HA -0.016 4.457 4.480 -0.011 0.000 0.257 202 M C 2.303 178.687 176.300 0.140 0.000 1.099 202 M CA 1.307 56.674 55.300 0.112 0.000 1.099 202 M CB 0.035 32.755 32.600 0.200 0.000 1.427 202 M HN 0.462 nan 8.290 nan 0.000 0.489 203 S N 0.113 115.916 115.700 0.172 0.000 2.383 203 S HA -0.151 4.312 4.470 -0.011 0.000 0.229 203 S C 1.851 176.401 174.600 -0.083 0.000 1.030 203 S CA 1.965 60.229 58.200 0.107 0.000 1.002 203 S CB -0.324 62.853 63.200 -0.039 0.000 0.829 203 S HN 0.751 nan 8.310 nan 0.000 0.467 204 S N -0.124 115.401 115.700 -0.293 0.000 2.500 204 S HA 0.026 4.489 4.470 -0.011 0.000 0.239 204 S C 1.223 175.644 174.600 -0.298 0.000 0.989 204 S CA 0.553 58.545 58.200 -0.347 0.000 0.951 204 S CB -0.693 62.238 63.200 -0.447 0.000 0.759 204 S HN 0.517 nan 8.310 nan 0.000 0.523 205 F N 1.450 121.306 119.950 -0.156 0.000 2.743 205 F HA 0.428 4.949 4.527 -0.010 0.000 0.297 205 F C 0.566 176.186 175.800 -0.301 0.000 1.131 205 F CA -0.864 56.976 58.000 -0.267 0.000 1.426 205 F CB 0.047 38.808 39.000 -0.399 0.000 1.116 205 F HN 0.037 nan 8.300 nan 0.000 0.583 206 V N 0.725 120.610 119.914 -0.049 0.000 2.525 206 V HA 0.389 4.502 4.120 -0.011 0.000 0.299 206 V C -0.578 175.449 176.094 -0.112 0.000 1.034 206 V CA -0.779 61.441 62.300 -0.133 0.000 0.863 206 V CB 2.331 34.102 31.823 -0.088 0.000 0.999 206 V HN -0.150 nan 8.190 nan 0.000 0.423 207 E N 5.103 125.198 120.200 -0.176 0.000 2.224 207 E HA 0.464 4.808 4.350 -0.011 0.000 0.265 207 E C -2.753 173.638 176.600 -0.349 0.000 0.878 207 E CA -2.053 54.225 56.400 -0.204 0.000 0.759 207 E CB 2.831 32.420 29.700 -0.184 0.000 1.164 207 E HN 0.352 nan 8.360 nan 0.000 0.414 208 P HA 0.094 nan 4.420 nan 0.000 0.269 208 P C -2.495 174.370 177.300 -0.725 0.000 1.217 208 P CA -1.007 61.568 63.100 -0.874 0.000 0.783 208 P CB -0.240 31.146 31.700 -0.524 0.000 0.898 209 P HA -0.033 nan 4.420 nan 0.000 0.267 209 P C 0.348 177.430 177.300 -0.364 0.000 1.200 209 P CA 0.406 63.220 63.100 -0.478 0.000 0.772 209 P CB 0.274 31.786 31.700 -0.314 0.000 0.855 210 D N 1.642 121.882 120.400 -0.268 0.000 2.149 210 D HA -0.200 4.433 4.640 -0.011 0.000 0.194 210 D C 1.625 177.786 176.300 -0.232 0.000 1.001 210 D CA 1.310 55.177 54.000 -0.222 0.000 0.849 210 D CB -0.531 40.163 40.800 -0.176 0.000 0.939 210 D HN 0.294 nan 8.370 nan 0.000 0.449 211 I N 0.550 120.971 120.570 -0.250 0.000 2.264 211 I HA -0.218 3.945 4.170 -0.011 0.000 0.248 211 I C 2.137 178.054 176.117 -0.332 0.000 1.111 211 I CA 0.908 62.044 61.300 -0.273 0.000 1.382 211 I CB -0.182 37.610 38.000 -0.346 0.000 1.060 211 I HN -0.168 nan 8.210 nan 0.000 0.418 212 V N 0.904 120.567 119.914 -0.419 0.000 2.343 212 V HA -0.299 3.814 4.120 -0.011 0.000 0.247 212 V C 2.514 178.338 176.094 -0.451 0.000 1.051 212 V CA 2.086 63.966 62.300 -0.699 0.000 1.036 212 V CB -0.829 30.582 31.823 -0.687 0.000 0.654 212 V HN 0.415 nan 8.190 nan 0.000 0.451 213 K N 0.137 120.357 120.400 -0.301 0.000 2.057 213 K HA -0.195 4.119 4.320 -0.011 0.000 0.207 213 K C 2.181 178.696 176.600 -0.143 0.000 1.049 213 K CA 1.436 57.610 56.287 -0.189 0.000 0.931 213 K CB -0.247 32.151 32.500 -0.170 0.000 0.714 213 K HN 0.442 nan 8.250 nan 0.000 0.440 214 K N 0.704 121.016 120.400 -0.148 0.000 2.148 214 K HA -0.035 4.278 4.320 -0.011 0.000 0.204 214 K C 2.061 178.634 176.600 -0.045 0.000 1.050 214 K CA 0.870 57.101 56.287 -0.094 0.000 0.942 214 K CB 0.017 32.462 32.500 -0.091 0.000 0.724 214 K HN 0.104 nan 8.250 nan 0.000 0.446 215 L N 0.633 121.825 121.223 -0.052 0.000 2.249 215 L HA 0.015 4.348 4.340 -0.011 0.000 0.207 215 L C 1.243 178.248 176.870 0.224 0.000 1.090 215 L CA -0.133 54.770 54.840 0.105 0.000 0.802 215 L CB -0.001 42.140 42.059 0.137 0.000 0.947 215 L HN 0.016 nan 8.230 nan 0.000 0.453 216 S N -0.342 115.435 115.700 0.129 0.000 2.544 216 S HA -0.113 4.350 4.470 -0.011 0.000 0.290 216 S C 0.886 175.654 174.600 0.280 0.000 1.276 216 S CA -0.401 57.953 58.200 0.255 0.000 1.075 216 S CB 0.274 63.571 63.200 0.161 0.000 0.849 216 S HN 0.209 nan 8.310 nan 0.000 0.494 217 W N 4.225 125.638 121.300 0.188 0.000 2.335 217 W HA -0.103 4.551 4.660 -0.011 0.000 0.311 217 W C 2.326 178.929 176.519 0.141 0.000 1.213 217 W CA 0.703 58.132 57.345 0.140 0.000 1.274 217 W CB -1.605 28.040 29.460 0.308 0.000 1.148 217 W HN 0.606 nan 8.180 nan 0.000 0.498 218 V N 0.321 120.528 119.914 0.488 0.000 2.255 218 V HA -0.314 3.799 4.120 -0.011 0.000 0.247 218 V C 2.235 178.440 176.094 0.186 0.000 1.051 218 V CA 2.497 65.022 62.300 0.376 0.000 1.018 218 V CB -1.082 30.875 31.823 0.223 0.000 0.641 218 V HN 0.052 nan 8.190 nan 0.000 0.445 219 E N 0.673 120.930 120.200 0.096 0.000 2.130 219 E HA -0.221 4.122 4.350 -0.011 0.000 0.196 219 E C 1.965 178.536 176.600 -0.049 0.000 0.998 219 E CA 1.937 58.341 56.400 0.006 0.000 0.806 219 E CB -0.265 29.421 29.700 -0.023 0.000 0.738 219 E HN 0.634 nan 8.360 nan 0.000 0.459 220 N N -1.495 117.101 118.700 -0.173 0.000 2.368 220 N HA -0.054 4.679 4.740 -0.011 0.000 0.176 220 N C 0.558 175.907 175.510 -0.268 0.000 1.021 220 N CA 0.898 53.710 53.050 -0.397 0.000 0.888 220 N CB 0.203 38.171 38.487 -0.865 0.000 0.995 220 N HN 0.289 nan 8.380 nan 0.000 0.437 221 Y N -1.962 118.390 120.300 0.087 0.000 2.432 221 Y HA 0.244 4.788 4.550 -0.011 0.000 0.252 221 Y C 0.332 176.195 175.900 -0.062 0.000 1.097 221 Y CA -1.233 56.882 58.100 0.026 0.000 1.250 221 Y CB -0.125 38.349 38.460 0.023 0.000 1.245 221 Y HN 0.050 nan 8.280 nan 0.000 0.522 222 W N 6.233 127.474 121.300 -0.097 0.000 2.416 222 W HA 0.377 5.031 4.660 -0.010 0.000 0.318 222 W C -2.739 173.600 176.519 -0.300 0.000 1.150 222 W CA -3.129 53.987 57.345 -0.381 0.000 1.392 222 W CB 0.678 30.107 29.460 -0.051 0.000 1.311 222 W HN -0.012 nan 8.180 nan 0.000 0.436 223 P HA -0.064 nan 4.420 nan 0.000 0.265 223 P C 0.630 178.025 177.300 0.159 0.000 1.187 223 P CA 0.519 63.607 63.100 -0.020 0.000 0.766 223 P CB 1.005 32.660 31.700 -0.076 0.000 0.820 224 D N 1.095 121.562 120.400 0.112 0.000 2.219 224 D HA -0.129 4.504 4.640 -0.011 0.000 0.205 224 D C 0.809 177.178 176.300 0.116 0.000 0.970 224 D CA 1.316 55.381 54.000 0.108 0.000 0.851 224 D CB -0.287 40.549 40.800 0.060 0.000 0.943 224 D HN 0.542 nan 8.370 nan 0.000 0.488 225 D N -0.276 120.188 120.400 0.107 0.000 2.358 225 D HA 0.183 4.817 4.640 -0.011 0.000 0.224 225 D C 0.271 176.652 176.300 0.134 0.000 1.123 225 D CA -0.343 53.720 54.000 0.104 0.000 0.833 225 D CB -0.411 40.439 40.800 0.082 0.000 0.946 225 D HN -0.024 nan 8.370 nan 0.000 0.505 226 A N 0.417 123.347 122.820 0.184 0.000 2.498 226 A HA 0.251 4.564 4.320 -0.011 0.000 0.239 226 A C 1.269 178.979 177.584 0.210 0.000 1.068 226 A CA -0.341 51.824 52.037 0.214 0.000 0.766 226 A CB 0.202 19.379 19.000 0.294 0.000 1.003 226 A HN 0.334 nan 8.150 nan 0.000 0.497 227 L N 1.614 122.927 121.223 0.149 0.000 2.240 227 L HA 0.036 4.370 4.340 -0.011 0.000 0.211 227 L C 0.396 177.357 176.870 0.150 0.000 1.106 227 L CA 0.439 55.347 54.840 0.113 0.000 0.793 227 L CB -0.526 41.560 42.059 0.045 0.000 0.927 227 L HN 0.555 nan 8.230 nan 0.000 0.446 228 L N 0.720 122.072 121.223 0.214 0.000 2.305 228 L HA 0.352 4.685 4.340 -0.011 0.000 0.281 228 L C 0.572 177.743 176.870 0.501 0.000 1.085 228 L CA -0.573 54.451 54.840 0.306 0.000 0.813 228 L CB 1.119 43.347 42.059 0.283 0.000 1.157 228 L HN 0.003 nan 8.230 nan 0.000 0.436 229 A N 4.415 127.427 122.820 0.320 0.000 2.477 229 A HA 0.199 4.512 4.320 -0.011 0.000 0.246 229 A C 0.191 177.814 177.584 0.064 0.000 1.078 229 A CA -0.296 51.851 52.037 0.182 0.000 0.770 229 A CB 0.065 19.110 19.000 0.075 0.000 1.011 229 A HN 0.729 nan 8.150 nan 0.000 0.494 230 K N 2.036 122.265 120.400 -0.285 0.000 2.414 230 K HA 0.164 4.477 4.320 -0.011 0.000 0.272 230 K C -2.360 173.929 176.600 -0.519 0.000 0.993 230 K CA -0.954 54.794 56.287 -0.899 0.000 0.964 230 K CB -0.007 32.023 32.500 -0.784 0.000 0.925 230 K HN 0.420 nan 8.250 nan 0.000 0.487 231 P HA -0.074 nan 4.420 nan 0.000 0.258 231 P C -0.891 176.218 177.300 -0.318 0.000 1.187 231 P CA 0.454 63.344 63.100 -0.350 0.000 0.767 231 P CB 0.279 31.751 31.700 -0.380 0.000 0.770 232 K N 3.716 123.966 120.400 -0.250 0.000 2.307 232 K HA 0.180 4.493 4.320 -0.011 0.000 0.240 232 K C 0.397 176.854 176.600 -0.238 0.000 1.214 232 K CA -0.141 56.010 56.287 -0.226 0.000 1.149 232 K CB -0.430 31.965 32.500 -0.176 0.000 1.668 232 K HN 0.315 nan 8.250 nan 0.000 0.314 233 V N -0.997 118.796 119.914 -0.201 0.000 3.329 233 V HA 0.068 4.181 4.120 -0.011 0.000 0.317 233 V C 0.948 177.137 176.094 0.157 0.000 1.495 233 V CA 0.278 62.589 62.300 0.017 0.000 1.105 233 V CB 0.034 31.823 31.823 -0.056 0.000 0.985 233 V HN 0.488 nan 8.190 nan 0.000 0.475 234 T N -2.263 112.262 114.554 -0.049 0.000 3.051 234 T HA 0.293 4.636 4.350 -0.011 0.000 0.255 234 T C 0.662 175.372 174.700 0.017 0.000 1.085 234 T CA 0.401 62.547 62.100 0.077 0.000 1.109 234 T CB -0.076 68.806 68.868 0.024 0.000 0.921 234 T HN 0.523 nan 8.240 nan 0.000 0.488 235 K N 0.931 121.143 120.400 -0.313 0.000 2.616 235 K HA 0.438 4.752 4.320 -0.011 0.000 0.241 235 K C -1.912 174.315 176.600 -0.620 0.000 0.961 235 K CA -0.557 55.419 56.287 -0.518 0.000 0.942 235 K CB 1.372 33.258 32.500 -1.024 0.000 1.153 235 K HN 0.232 nan 8.250 nan 0.000 0.452 236 Y N 0.525 120.815 120.300 -0.016 0.000 2.409 236 Y HA 0.339 4.882 4.550 -0.012 0.000 0.339 236 Y C -0.001 176.197 175.900 0.496 0.000 1.033 236 Y CA -0.886 57.338 58.100 0.207 0.000 1.094 236 Y CB 1.638 40.158 38.460 0.099 0.000 1.210 236 Y HN 0.501 nan 8.280 nan 0.000 0.456 237 C N 5.837 125.526 119.300 0.647 0.000 2.298 237 C HA 0.769 5.223 4.460 -0.011 0.000 0.323 237 C C -1.086 173.971 174.990 0.111 0.000 1.284 237 C CA -0.869 58.336 59.018 0.310 0.000 1.577 237 C CB -1.391 26.433 27.740 0.141 0.000 2.249 237 C HN 0.725 nan 8.230 nan 0.000 0.497 238 L N 7.473 128.669 121.223 -0.045 0.000 2.287 238 L HA 0.612 4.945 4.340 -0.011 0.000 0.287 238 L C -0.153 176.686 176.870 -0.051 0.000 1.022 238 L CA 0.084 54.914 54.840 -0.017 0.000 0.814 238 L CB 1.357 43.430 42.059 0.024 0.000 1.217 238 L HN 0.561 nan 8.230 nan 0.000 0.420 239 I N 2.855 123.420 120.570 -0.008 0.000 2.411 239 I HA 0.417 4.581 4.170 -0.011 0.000 0.284 239 I C -0.870 175.351 176.117 0.173 0.000 1.012 239 I CA -0.217 61.107 61.300 0.041 0.000 1.119 239 I CB 1.317 39.339 38.000 0.036 0.000 1.261 239 I HN 0.527 nan 8.210 nan 0.000 0.448 240 C N 5.526 124.952 119.300 0.209 0.000 2.507 240 C HA 0.677 5.130 4.460 -0.011 0.000 0.319 240 C C 0.399 175.570 174.990 0.303 0.000 1.208 240 C CA -0.806 58.359 59.018 0.245 0.000 1.619 240 C CB 1.704 29.534 27.740 0.149 0.000 2.230 240 C HN 0.594 nan 8.230 nan 0.000 0.492 241 V N 0.564 120.654 119.914 0.293 0.000 2.743 241 V HA 0.497 4.610 4.120 -0.011 0.000 0.301 241 V C 0.231 176.387 176.094 0.104 0.000 1.057 241 V CA -0.878 61.521 62.300 0.166 0.000 1.006 241 V CB 0.828 32.733 31.823 0.138 0.000 1.024 241 V HN 0.938 nan 8.190 nan 0.000 0.473 242 K N 1.780 122.201 120.400 0.035 0.000 2.569 242 K HA -0.101 4.212 4.320 -0.011 0.000 0.280 242 K C 0.085 176.724 176.600 0.065 0.000 0.984 242 K CA 1.263 57.572 56.287 0.037 0.000 1.064 242 K CB -0.223 32.274 32.500 -0.006 0.000 0.866 242 K HN 1.019 nan 8.250 nan 0.000 0.492 243 D N 0.927 121.375 120.400 0.081 0.000 2.981 243 D HA -0.155 4.478 4.640 -0.011 0.000 0.223 243 D C -0.519 175.864 176.300 0.138 0.000 1.151 243 D CA 1.538 55.598 54.000 0.100 0.000 0.827 243 D CB -1.461 39.383 40.800 0.073 0.000 1.101 243 D HN 0.604 nan 8.370 nan 0.000 0.426 244 S N -0.499 115.292 115.700 0.151 0.000 2.617 244 S HA 0.656 5.120 4.470 -0.011 0.000 0.283 244 S C -0.551 174.187 174.600 0.230 0.000 1.189 244 S CA -0.766 57.539 58.200 0.174 0.000 1.036 244 S CB 2.646 65.939 63.200 0.155 0.000 1.014 244 S HN 0.249 nan 8.310 nan 0.000 0.522 245 Y N 0.623 120.963 120.300 0.068 0.000 2.457 245 Y HA 0.543 5.086 4.550 -0.012 0.000 0.343 245 Y C -1.010 174.904 175.900 0.022 0.000 0.994 245 Y CA -0.447 57.694 58.100 0.068 0.000 1.031 245 Y CB 2.105 40.642 38.460 0.128 0.000 1.246 245 Y HN 0.814 nan 8.280 nan 0.000 0.449 246 T N 5.816 120.000 114.554 -0.615 0.000 2.786 246 T HA 0.192 4.536 4.350 -0.011 0.000 0.283 246 T C -0.897 173.223 174.700 -0.966 0.000 0.992 246 T CA -0.594 61.162 62.100 -0.573 0.000 0.954 246 T CB 0.826 69.507 68.868 -0.312 0.000 0.934 246 T HN 0.569 nan 8.240 nan 0.000 0.440 247 D N 1.102 121.128 120.400 -0.623 0.000 2.371 247 D HA 0.234 4.867 4.640 -0.011 0.000 0.242 247 D C -0.032 176.251 176.300 -0.029 0.000 1.218 247 D CA -0.800 53.031 54.000 -0.282 0.000 0.945 247 D CB 0.461 41.447 40.800 0.309 0.000 1.137 247 D HN 0.295 nan 8.370 nan 0.000 0.464 248 F N 1.809 121.897 119.950 0.231 0.000 2.608 248 F HA 0.124 4.644 4.527 -0.010 0.000 0.380 248 F C 1.100 177.070 175.800 0.284 0.000 1.083 248 F CA 0.729 58.800 58.000 0.119 0.000 1.266 248 F CB 0.216 39.166 39.000 -0.083 0.000 1.076 248 F HN 0.243 nan 8.300 nan 0.000 0.574 249 H N 1.826 120.904 119.070 0.014 0.000 3.014 249 H HA 0.540 5.089 4.556 -0.011 0.000 0.337 249 H C -1.475 173.685 175.328 -0.280 0.000 1.320 249 H CA -1.260 54.785 56.048 -0.003 0.000 1.128 249 H CB 0.840 30.567 29.762 -0.060 0.000 1.862 249 H HN 0.469 nan 8.280 nan 0.000 0.536 250 I N 1.697 122.123 120.570 -0.240 0.000 2.359 250 I HA 0.116 4.280 4.170 -0.011 0.000 0.294 250 I C -0.090 176.065 176.117 0.063 0.000 0.987 250 I CA -0.692 60.494 61.300 -0.190 0.000 1.225 250 I CB 1.368 39.242 38.000 -0.209 0.000 1.366 250 I HN 0.391 nan 8.210 nan 0.000 0.466 251 D N 3.764 124.244 120.400 0.134 0.000 2.423 251 D HA -0.003 4.630 4.640 -0.011 0.000 0.238 251 D C 0.258 176.628 176.300 0.117 0.000 1.142 251 D CA 0.320 54.437 54.000 0.195 0.000 0.884 251 D CB 1.019 41.995 40.800 0.293 0.000 1.199 251 D HN 0.406 nan 8.370 nan 0.000 0.438 252 S N 0.117 115.872 115.700 0.091 0.000 2.558 252 S HA 0.298 4.761 4.470 -0.011 0.000 0.288 252 S C 1.362 176.035 174.600 0.122 0.000 1.318 252 S CA 0.608 58.876 58.200 0.113 0.000 1.056 252 S CB 0.290 63.576 63.200 0.143 0.000 0.853 252 S HN 0.661 nan 8.310 nan 0.000 0.505 253 G N 2.796 111.582 108.800 -0.024 0.000 2.175 253 G HA2 -0.173 3.781 3.960 -0.011 0.000 0.265 253 G HA3 -0.173 3.781 3.960 -0.011 0.000 0.265 253 G C 1.175 175.985 174.900 -0.150 0.000 0.979 253 G CA 0.637 45.541 45.100 -0.327 0.000 0.663 253 G HN 2.201 nan 8.290 nan 0.000 0.533 254 G N -1.028 107.743 108.800 -0.047 0.000 2.225 254 G HA2 0.145 4.098 3.960 -0.011 0.000 0.267 254 G HA3 0.145 4.098 3.960 -0.011 0.000 0.267 254 G C 0.798 175.664 174.900 -0.056 0.000 1.024 254 G CA 1.162 46.245 45.100 -0.028 0.000 0.784 254 G HN 2.327 nan 8.290 nan 0.000 0.507 255 A N -0.237 122.576 122.820 -0.010 0.000 2.445 255 A HA 0.703 5.017 4.320 -0.011 0.000 0.242 255 A C 1.002 178.570 177.584 -0.027 0.000 1.075 255 A CA 0.903 52.932 52.037 -0.013 0.000 0.777 255 A CB 0.449 19.599 19.000 0.249 0.000 1.013 255 A HN 1.015 nan 8.150 nan 0.000 0.493 256 S N -0.297 115.246 115.700 -0.261 0.000 2.669 256 S HA 0.704 5.168 4.470 -0.011 0.000 0.270 256 S C 0.202 174.635 174.600 -0.278 0.000 1.225 256 S CA 0.126 58.120 58.200 -0.344 0.000 0.991 256 S CB 1.411 64.288 63.200 -0.538 0.000 0.987 256 S HN 1.454 nan 8.310 nan 0.000 0.552 257 A N 1.394 124.191 122.820 -0.038 0.000 2.475 257 A HA 0.729 5.042 4.320 -0.011 0.000 0.301 257 A C -1.322 176.415 177.584 0.256 0.000 1.059 257 A CA -0.953 51.091 52.037 0.012 0.000 0.710 257 A CB 1.150 20.045 19.000 -0.174 0.000 1.288 257 A HN 0.841 nan 8.150 nan 0.000 0.408 258 W N 0.679 122.024 121.300 0.075 0.000 2.551 258 W HA 0.723 5.376 4.660 -0.012 0.000 0.330 258 W C -2.121 174.317 176.519 -0.136 0.000 1.063 258 W CA -1.165 56.002 57.345 -0.297 0.000 1.222 258 W CB 0.782 29.983 29.460 -0.431 0.000 1.349 258 W HN 0.724 nan 8.180 nan 0.000 0.536 259 Y N 3.477 123.673 120.300 -0.174 0.000 2.331 259 Y HA 0.260 4.803 4.550 -0.011 0.000 0.326 259 Y C -1.094 174.860 175.900 0.091 0.000 1.020 259 Y CA -0.716 57.318 58.100 -0.111 0.000 1.136 259 Y CB 1.057 39.451 38.460 -0.110 0.000 1.157 259 Y HN 0.627 nan 8.280 nan 0.000 0.444 260 H N 6.088 125.100 119.070 -0.096 0.000 2.587 260 H HA 0.462 5.011 4.556 -0.011 0.000 0.325 260 H C -1.405 173.944 175.328 0.036 0.000 1.012 260 H CA -0.553 55.560 56.048 0.109 0.000 1.213 260 H CB 1.490 31.432 29.762 0.299 0.000 1.431 260 H HN 0.528 nan 8.280 nan 0.000 0.492 261 V N 8.001 127.712 119.914 -0.338 0.000 2.405 261 V HA -0.065 4.049 4.120 -0.011 0.000 0.264 261 V C 1.295 177.189 176.094 -0.334 0.000 1.048 261 V CA 0.011 62.188 62.300 -0.205 0.000 0.966 261 V CB 0.817 32.627 31.823 -0.023 0.000 1.015 261 V HN 0.694 nan 8.190 nan 0.000 0.477 262 L N 4.719 125.872 121.223 -0.117 0.000 2.068 262 L HA 0.258 4.592 4.340 -0.011 0.000 0.204 262 L C 0.974 177.867 176.870 0.039 0.000 1.076 262 L CA 1.712 56.579 54.840 0.046 0.000 0.753 262 L CB 0.063 42.211 42.059 0.148 0.000 0.910 262 L HN 0.561 nan 8.230 nan 0.000 0.439 263 K N -1.100 119.318 120.400 0.030 0.000 2.513 263 K HA 0.565 4.878 4.320 -0.011 0.000 0.251 263 K C -0.177 176.462 176.600 0.064 0.000 0.939 263 K CA 0.056 56.385 56.287 0.070 0.000 0.793 263 K CB 1.430 34.004 32.500 0.123 0.000 1.241 263 K HN 0.339 nan 8.250 nan 0.000 0.431 264 G N 2.436 111.275 108.800 0.065 0.000 2.488 264 G HA2 -0.183 3.770 3.960 -0.011 0.000 0.237 264 G HA3 -0.183 3.770 3.960 -0.011 0.000 0.237 264 G C -1.148 173.783 174.900 0.053 0.000 1.209 264 G CA 0.324 45.460 45.100 0.060 0.000 0.929 264 G HN 0.919 nan 8.290 nan 0.000 0.578 265 E N -0.993 119.242 120.200 0.059 0.000 2.416 265 E HA 0.713 5.056 4.350 -0.011 0.000 0.280 265 E C -1.113 175.522 176.600 0.059 0.000 1.055 265 E CA -0.952 55.484 56.400 0.061 0.000 0.825 265 E CB 1.876 31.605 29.700 0.048 0.000 1.312 265 E HN 0.725 nan 8.360 nan 0.000 0.452 266 K N 0.798 121.232 120.400 0.058 0.000 2.501 266 K HA 0.409 4.722 4.320 -0.011 0.000 0.252 266 K C -1.623 174.934 176.600 -0.073 0.000 0.934 266 K CA -0.470 55.800 56.287 -0.029 0.000 0.797 266 K CB 2.473 34.936 32.500 -0.060 0.000 1.270 266 K HN 0.560 nan 8.250 nan 0.000 0.431 267 T N 3.907 118.369 114.554 -0.153 0.000 2.749 267 T HA 0.430 4.774 4.350 -0.011 0.000 0.287 267 T C -0.914 173.565 174.700 -0.368 0.000 0.970 267 T CA -0.246 61.739 62.100 -0.192 0.000 0.980 267 T CB 0.055 68.835 68.868 -0.147 0.000 0.924 267 T HN 0.273 nan 8.240 nan 0.000 0.456 268 F N 2.439 122.189 119.950 -0.335 0.000 2.420 268 F HA 0.448 4.968 4.527 -0.011 0.000 0.342 268 F C -0.295 175.258 175.800 -0.412 0.000 1.113 268 F CA -0.941 56.913 58.000 -0.244 0.000 1.059 268 F CB 1.114 39.979 39.000 -0.226 0.000 1.128 268 F HN 0.533 nan 8.300 nan 0.000 0.475 269 Y N 4.513 124.912 120.300 0.165 0.000 2.478 269 Y HA 0.495 5.038 4.550 -0.012 0.000 0.329 269 Y C -0.500 175.633 175.900 0.389 0.000 0.967 269 Y CA -0.669 57.531 58.100 0.167 0.000 1.255 269 Y CB 0.731 39.233 38.460 0.071 0.000 1.103 269 Y HN 0.311 nan 8.280 nan 0.000 0.497 270 L N 5.381 126.895 121.223 0.485 0.000 2.282 270 L HA 0.572 4.906 4.340 -0.011 0.000 0.288 270 L C -0.490 176.765 176.870 0.641 0.000 1.033 270 L CA -0.483 54.703 54.840 0.578 0.000 0.807 270 L CB 1.305 43.625 42.059 0.435 0.000 1.209 270 L HN 0.545 nan 8.230 nan 0.000 0.423 271 I N 3.450 124.344 120.570 0.541 0.000 2.436 271 I HA 0.381 4.545 4.170 -0.011 0.000 0.289 271 I C 0.127 176.146 176.117 -0.164 0.000 1.010 271 I CA -0.671 60.763 61.300 0.222 0.000 1.098 271 I CB 1.940 39.987 38.000 0.079 0.000 1.266 271 I HN 0.598 nan 8.210 nan 0.000 0.434 272 R N 7.858 128.086 120.500 -0.455 0.000 2.537 272 R HA 0.191 4.524 4.340 -0.011 0.000 0.280 272 R C -1.941 173.917 176.300 -0.736 0.000 1.058 272 R CA -1.109 54.289 56.100 -1.170 0.000 1.057 272 R CB 0.746 30.671 30.300 -0.625 0.000 0.973 272 R HN 0.284 nan 8.270 nan 0.000 0.438 273 P HA 0.083 nan 4.420 nan 0.000 0.237 273 P C -0.750 176.394 177.300 -0.260 0.000 1.723 273 P CA -0.022 62.818 63.100 -0.433 0.000 0.882 273 P CB 0.090 31.549 31.700 -0.402 0.000 1.810 274 A N 0.637 123.321 122.820 -0.226 0.000 2.466 274 A HA 0.126 4.439 4.320 -0.011 0.000 0.238 274 A C 1.971 179.507 177.584 -0.079 0.000 1.074 274 A CA 0.199 52.160 52.037 -0.126 0.000 0.774 274 A CB -0.005 18.934 19.000 -0.102 0.000 1.015 274 A HN 0.276 nan 8.150 nan 0.000 0.498 275 S N 1.325 116.996 115.700 -0.048 0.000 2.359 275 S HA -0.155 4.309 4.470 -0.011 0.000 0.224 275 S C 2.045 176.642 174.600 -0.005 0.000 1.035 275 S CA 2.033 60.219 58.200 -0.022 0.000 1.018 275 S CB -0.514 62.678 63.200 -0.013 0.000 0.876 275 S HN 1.270 nan 8.310 nan 0.000 0.448 276 A N 1.553 124.367 122.820 -0.009 0.000 2.015 276 A HA -0.062 4.251 4.320 -0.011 0.000 0.219 276 A C 1.970 179.570 177.584 0.025 0.000 1.163 276 A CA 1.565 53.605 52.037 0.005 0.000 0.646 276 A CB -0.704 18.291 19.000 -0.009 0.000 0.806 276 A HN 0.610 nan 8.150 nan 0.000 0.448 277 N N 0.293 118.996 118.700 0.005 0.000 2.142 277 N HA -0.070 4.663 4.740 -0.011 0.000 0.186 277 N C 1.603 177.208 175.510 0.157 0.000 1.023 277 N CA 1.421 54.502 53.050 0.051 0.000 0.852 277 N CB -0.442 38.023 38.487 -0.037 0.000 0.998 277 N HN 0.566 nan 8.380 nan 0.000 0.424 278 I N 0.679 121.295 120.570 0.077 0.000 2.163 278 I HA -0.266 3.897 4.170 -0.011 0.000 0.243 278 I C 2.065 178.285 176.117 0.172 0.000 1.085 278 I CA 0.992 62.361 61.300 0.115 0.000 1.347 278 I CB -0.278 37.746 38.000 0.041 0.000 1.044 278 I HN 0.033 nan 8.210 nan 0.000 0.408 279 S N 0.854 116.620 115.700 0.111 0.000 2.368 279 S HA -0.119 4.344 4.470 -0.011 0.000 0.225 279 S C 2.008 176.685 174.600 0.129 0.000 1.030 279 S CA 1.238 59.494 58.200 0.094 0.000 0.999 279 S CB -0.407 62.827 63.200 0.057 0.000 0.844 279 S HN 0.319 nan 8.310 nan 0.000 0.459 280 L N -0.038 121.295 121.223 0.183 0.000 2.042 280 L HA -0.166 4.167 4.340 -0.011 0.000 0.210 280 L C 2.397 179.492 176.870 0.375 0.000 1.076 280 L CA 1.686 56.691 54.840 0.275 0.000 0.749 280 L CB -0.615 41.609 42.059 0.276 0.000 0.893 280 L HN 0.374 nan 8.230 nan 0.000 0.432 281 Y N 0.896 121.299 120.300 0.172 0.000 2.163 281 Y HA -0.281 4.262 4.550 -0.011 0.000 0.288 281 Y C 2.591 178.459 175.900 -0.053 0.000 1.136 281 Y CA 1.914 59.864 58.100 -0.250 0.000 1.147 281 Y CB -0.272 38.020 38.460 -0.280 0.000 0.987 281 Y HN 0.216 nan 8.280 nan 0.000 0.509 282 E N 0.148 120.254 120.200 -0.156 0.000 2.118 282 E HA -0.257 4.087 4.350 -0.011 0.000 0.195 282 E C 2.231 178.705 176.600 -0.211 0.000 0.992 282 E CA 1.577 57.821 56.400 -0.260 0.000 0.804 282 E CB -0.110 29.552 29.700 -0.064 0.000 0.741 282 E HN 0.526 nan 8.360 nan 0.000 0.458 283 R N -0.801 119.664 120.500 -0.058 0.000 2.119 283 R HA -0.097 4.237 4.340 -0.011 0.000 0.222 283 R C 2.011 178.318 176.300 0.013 0.000 1.088 283 R CA 1.284 57.377 56.100 -0.013 0.000 0.984 283 R CB -0.374 29.960 30.300 0.056 0.000 0.884 283 R HN 0.380 nan 8.270 nan 0.000 0.447 284 W N 1.780 122.991 121.300 -0.148 0.000 2.407 284 W HA -0.126 4.527 4.660 -0.012 0.000 0.305 284 W C 2.109 178.489 176.519 -0.232 0.000 1.196 284 W CA 1.039 58.321 57.345 -0.106 0.000 1.311 284 W CB -0.065 29.374 29.460 -0.036 0.000 1.135 284 W HN -0.183 nan 8.180 nan 0.000 0.514 285 R N 1.095 121.218 120.500 -0.627 0.000 2.148 285 R HA -0.111 4.222 4.340 -0.011 0.000 0.227 285 R C 2.288 178.127 176.300 -0.767 0.000 1.103 285 R CA 2.106 57.549 56.100 -1.095 0.000 0.983 285 R CB -0.742 28.962 30.300 -0.992 0.000 0.874 285 R HN 0.299 nan 8.270 nan 0.000 0.451 286 S N -1.008 114.421 115.700 -0.451 0.000 2.501 286 S HA 0.273 4.736 4.470 -0.011 0.000 0.220 286 S C 0.855 175.335 174.600 -0.200 0.000 0.997 286 S CA -0.001 58.027 58.200 -0.287 0.000 0.919 286 S CB -0.021 63.062 63.200 -0.194 0.000 0.778 286 S HN 0.323 nan 8.310 nan 0.000 0.523 287 A N 2.482 125.183 122.820 -0.198 0.000 2.520 287 A HA 0.453 4.766 4.320 -0.011 0.000 0.245 287 A C 1.523 179.071 177.584 -0.059 0.000 1.072 287 A CA 0.223 52.199 52.037 -0.101 0.000 0.761 287 A CB 0.033 18.995 19.000 -0.062 0.000 1.004 287 A HN 0.641 nan 8.150 nan 0.000 0.499 288 S N 1.999 117.674 115.700 -0.042 0.000 2.423 288 S HA -0.142 4.321 4.470 -0.011 0.000 0.231 288 S C 1.418 175.972 174.600 -0.077 0.000 1.014 288 S CA 1.330 59.507 58.200 -0.038 0.000 0.965 288 S CB -0.791 62.383 63.200 -0.042 0.000 0.785 288 S HN 1.251 nan 8.310 nan 0.000 0.495 289 N N 1.369 120.033 118.700 -0.061 0.000 2.449 289 N HA 0.089 4.822 4.740 -0.011 0.000 0.191 289 N C 1.343 176.797 175.510 -0.094 0.000 1.161 289 N CA 0.631 53.642 53.050 -0.066 0.000 0.863 289 N CB -1.263 37.222 38.487 -0.003 0.000 0.980 289 N HN 1.018 nan 8.380 nan 0.000 0.458 290 H N -2.473 116.478 119.070 -0.199 0.000 2.457 290 H HA 0.079 4.629 4.556 -0.011 0.000 0.297 290 H C 2.271 177.554 175.328 -0.076 0.000 1.092 290 H CA 1.957 57.789 56.048 -0.360 0.000 1.309 290 H CB -0.431 28.740 29.762 -0.986 0.000 1.382 290 H HN 0.405 nan 8.280 nan 0.000 0.535 291 S N 0.212 115.529 115.700 -0.638 0.000 2.507 291 S HA 0.026 4.489 4.470 -0.011 0.000 0.235 291 S C 2.003 176.581 174.600 -0.036 0.000 0.988 291 S CA 1.257 59.267 58.200 -0.317 0.000 0.944 291 S CB -0.587 62.378 63.200 -0.391 0.000 0.762 291 S HN 0.831 nan 8.310 nan 0.000 0.526 292 E N -0.250 119.970 120.200 0.034 0.000 2.526 292 E HA 0.598 4.942 4.350 -0.011 0.000 0.208 292 E C 0.478 177.221 176.600 0.237 0.000 0.997 292 E CA -0.178 56.284 56.400 0.103 0.000 0.961 292 E CB -0.189 29.542 29.700 0.051 0.000 1.030 292 E HN 0.712 nan 8.360 nan 0.000 0.483 293 M N 0.391 120.216 119.600 0.375 0.000 2.205 293 M HA 0.506 4.979 4.480 -0.011 0.000 0.344 293 M C -1.031 175.671 176.300 0.671 0.000 1.085 293 M CA -1.027 54.572 55.300 0.499 0.000 1.001 293 M CB 1.619 34.541 32.600 0.537 0.000 1.626 293 M HN 0.290 nan 8.290 nan 0.000 0.442 294 F N 3.601 123.761 119.950 0.349 0.000 2.404 294 F HA 0.149 4.669 4.527 -0.011 0.000 0.359 294 F C 0.485 176.333 175.800 0.081 0.000 1.134 294 F CA -0.612 57.593 58.000 0.340 0.000 1.160 294 F CB 0.308 39.481 39.000 0.288 0.000 1.186 294 F HN 0.563 nan 8.300 nan 0.000 0.526 295 F N 5.186 124.710 119.950 -0.710 0.000 2.161 295 F HA -0.156 4.364 4.527 -0.011 0.000 0.300 295 F C 2.007 177.168 175.800 -1.065 0.000 1.089 295 F CA 1.840 59.108 58.000 -1.220 0.000 1.282 295 F CB -0.503 37.329 39.000 -1.948 0.000 1.010 295 F HN 0.494 nan 8.300 nan 0.000 0.485 296 A N -0.233 121.690 122.820 -1.495 0.000 2.070 296 A HA -0.193 4.120 4.320 -0.011 0.000 0.220 296 A C 1.895 179.136 177.584 -0.571 0.000 1.159 296 A CA 1.750 53.146 52.037 -1.069 0.000 0.656 296 A CB -0.924 17.669 19.000 -0.678 0.000 0.800 296 A HN 0.422 nan 8.150 nan 0.000 0.453 297 D N -0.263 119.915 120.400 -0.371 0.000 2.311 297 D HA -0.133 4.500 4.640 -0.011 0.000 0.212 297 D C 1.812 177.959 176.300 -0.254 0.000 0.972 297 D CA 1.146 55.049 54.000 -0.162 0.000 0.887 297 D CB -0.164 40.642 40.800 0.011 0.000 0.915 297 D HN 0.680 nan 8.370 nan 0.000 0.497 298 Q N -0.070 119.459 119.800 -0.452 0.000 2.384 298 Q HA 0.086 4.420 4.340 -0.011 0.000 0.207 298 Q C 0.860 176.617 176.000 -0.405 0.000 0.904 298 Q CA 0.036 55.605 55.803 -0.389 0.000 0.933 298 Q CB 1.165 29.666 28.738 -0.396 0.000 1.077 298 Q HN 0.205 nan 8.270 nan 0.000 0.522 299 V N -2.708 116.905 119.914 -0.501 0.000 3.177 299 V HA 0.308 4.421 4.120 -0.011 0.000 0.319 299 V C 0.532 176.473 176.094 -0.256 0.000 1.125 299 V CA -0.613 61.457 62.300 -0.384 0.000 1.029 299 V CB 1.734 33.267 31.823 -0.483 0.000 1.119 299 V HN -0.114 nan 8.190 nan 0.000 0.452 300 D N 0.417 120.702 120.400 -0.190 0.000 2.091 300 D HA 0.015 4.648 4.640 -0.011 0.000 0.199 300 D C 0.447 176.648 176.300 -0.166 0.000 0.980 300 D CA 1.500 55.414 54.000 -0.143 0.000 0.831 300 D CB 0.228 40.971 40.800 -0.096 0.000 0.987 300 D HN 0.532 nan 8.370 nan 0.000 0.460 301 K N -0.104 120.173 120.400 -0.205 0.000 2.426 301 K HA 0.329 4.642 4.320 -0.011 0.000 0.254 301 K C -1.321 175.068 176.600 -0.352 0.000 0.936 301 K CA -0.643 55.435 56.287 -0.349 0.000 0.801 301 K CB 1.629 33.823 32.500 -0.510 0.000 1.139 301 K HN 0.069 nan 8.250 nan 0.000 0.424 302 C N 5.223 124.383 119.300 -0.233 0.000 2.321 302 C HA 0.496 4.949 4.460 -0.011 0.000 0.323 302 C C -0.740 174.318 174.990 0.113 0.000 1.191 302 C CA -0.761 58.281 59.018 0.040 0.000 1.455 302 C CB -1.163 26.739 27.740 0.269 0.000 2.083 302 C HN 0.705 nan 8.230 nan 0.000 0.442 303 Y N 3.915 124.385 120.300 0.283 0.000 2.335 303 Y HA 0.333 4.876 4.550 -0.011 0.000 0.331 303 Y C 0.738 176.695 175.900 0.095 0.000 1.094 303 Y CA 0.192 58.418 58.100 0.209 0.000 1.253 303 Y CB 0.667 39.237 38.460 0.184 0.000 1.203 303 Y HN 0.538 nan 8.280 nan 0.000 0.508 304 K N 3.567 124.058 120.400 0.153 0.000 2.227 304 K HA 0.513 4.826 4.320 -0.011 0.000 0.280 304 K C -1.446 175.112 176.600 -0.071 0.000 1.041 304 K CA -0.432 55.759 56.287 -0.160 0.000 0.905 304 K CB 0.671 33.062 32.500 -0.183 0.000 1.068 304 K HN 0.823 nan 8.250 nan 0.000 0.470 305 C N 7.431 126.652 119.300 -0.131 0.000 2.381 305 C HA 0.516 4.969 4.460 -0.011 0.000 0.328 305 C C -0.550 174.424 174.990 -0.027 0.000 1.190 305 C CA -0.849 58.138 59.018 -0.051 0.000 1.369 305 C CB -0.291 27.416 27.740 -0.054 0.000 2.029 305 C HN 0.843 nan 8.230 nan 0.000 0.448 306 I N 6.535 127.096 120.570 -0.016 0.000 2.331 306 I HA 0.379 4.543 4.170 -0.011 0.000 0.292 306 I C -0.244 175.901 176.117 0.048 0.000 0.998 306 I CA -0.372 60.937 61.300 0.015 0.000 1.267 306 I CB 1.500 39.502 38.000 0.002 0.000 1.386 306 I HN 0.321 nan 8.210 nan 0.000 0.476 307 V N 7.094 127.070 119.914 0.104 0.000 2.347 307 V HA 0.329 4.442 4.120 -0.011 0.000 0.280 307 V C 0.349 176.494 176.094 0.085 0.000 1.021 307 V CA -0.844 61.519 62.300 0.105 0.000 0.847 307 V CB 1.122 33.061 31.823 0.193 0.000 0.990 307 V HN 0.616 nan 8.190 nan 0.000 0.444 308 K N 2.474 122.904 120.400 0.050 0.000 2.148 308 K HA 0.372 4.686 4.320 -0.011 0.000 0.239 308 K C 0.137 176.746 176.600 0.014 0.000 1.018 308 K CA -0.720 55.589 56.287 0.036 0.000 0.923 308 K CB 1.008 33.526 32.500 0.029 0.000 1.117 308 K HN 0.778 nan 8.250 nan 0.000 0.477 309 Q N -0.073 119.734 119.800 0.012 0.000 2.315 309 Q HA 0.057 4.390 4.340 -0.011 0.000 0.289 309 Q C 0.554 176.542 176.000 -0.019 0.000 1.044 309 Q CA 1.451 57.249 55.803 -0.009 0.000 0.920 309 Q CB 0.005 28.757 28.738 0.024 0.000 1.214 309 Q HN 0.800 nan 8.270 nan 0.000 0.392 310 G N 2.543 111.296 108.800 -0.077 0.000 2.225 310 G HA2 -0.291 3.662 3.960 -0.011 0.000 0.254 310 G HA3 -0.291 3.662 3.960 -0.011 0.000 0.254 310 G C -0.089 174.841 174.900 0.051 0.000 0.988 310 G CA 0.393 45.510 45.100 0.028 0.000 0.625 310 G HN 0.641 nan 8.290 nan 0.000 0.527 311 Q N 0.503 120.280 119.800 -0.038 0.000 2.227 311 Q HA 0.606 4.939 4.340 -0.011 0.000 0.245 311 Q C -0.588 175.458 176.000 0.078 0.000 0.926 311 Q CA 0.080 55.909 55.803 0.043 0.000 0.895 311 Q CB 1.376 30.134 28.738 0.034 0.000 1.230 311 Q HN 0.228 nan 8.270 nan 0.000 0.450 312 T N 1.925 116.580 114.554 0.169 0.000 2.812 312 T HA 0.447 4.791 4.350 -0.011 0.000 0.282 312 T C -1.188 173.550 174.700 0.064 0.000 0.990 312 T CA -0.623 61.584 62.100 0.179 0.000 0.960 312 T CB 0.896 69.895 68.868 0.219 0.000 0.948 312 T HN 0.287 nan 8.240 nan 0.000 0.438 313 L N 3.685 124.887 121.223 -0.035 0.000 2.307 313 L HA 0.696 5.029 4.340 -0.011 0.000 0.284 313 L C -1.578 175.171 176.870 -0.202 0.000 1.023 313 L CA -0.646 54.113 54.840 -0.135 0.000 0.810 313 L CB 0.423 42.235 42.059 -0.411 0.000 1.231 313 L HN 0.569 nan 8.230 nan 0.000 0.423 314 F N 5.899 125.840 119.950 -0.015 0.000 2.411 314 F HA 0.531 5.052 4.527 -0.011 0.000 0.352 314 F C 0.056 175.890 175.800 0.057 0.000 1.123 314 F CA -0.467 57.612 58.000 0.132 0.000 1.044 314 F CB 1.106 40.189 39.000 0.138 0.000 1.135 314 F HN 0.241 nan 8.300 nan 0.000 0.461 315 I N 5.489 126.126 120.570 0.111 0.000 2.354 315 I HA 0.374 4.538 4.170 -0.011 0.000 0.292 315 I C -2.437 173.532 176.117 -0.247 0.000 0.989 315 I CA -2.250 58.923 61.300 -0.211 0.000 1.188 315 I CB 1.561 39.324 38.000 -0.395 0.000 1.342 315 I HN 0.286 nan 8.210 nan 0.000 0.457 316 P HA 0.099 nan 4.420 nan 0.000 0.277 316 P C -0.254 176.896 177.300 -0.249 0.000 1.271 316 P CA -0.599 61.956 63.100 -0.909 0.000 0.795 316 P CB 0.630 31.813 31.700 -0.861 0.000 1.101 317 S N -0.215 115.358 115.700 -0.211 0.000 2.546 317 S HA 0.302 4.766 4.470 -0.011 0.000 0.290 317 S C 1.432 176.081 174.600 0.081 0.000 1.290 317 S CA 1.200 59.358 58.200 -0.070 0.000 1.069 317 S CB -1.619 61.494 63.200 -0.145 0.000 0.846 317 S HN 0.878 nan 8.310 nan 0.000 0.495 318 G N 4.186 113.024 108.800 0.063 0.000 2.225 318 G HA2 -0.263 3.690 3.960 -0.011 0.000 0.254 318 G HA3 -0.263 3.690 3.960 -0.011 0.000 0.254 318 G C -0.036 174.868 174.900 0.006 0.000 0.988 318 G CA 0.061 45.166 45.100 0.009 0.000 0.625 318 G HN 0.686 nan 8.290 nan 0.000 0.527 319 W N 0.918 122.189 121.300 -0.049 0.000 2.223 319 W HA 0.569 5.222 4.660 -0.011 0.000 0.334 319 W C 0.941 177.488 176.519 0.047 0.000 1.334 319 W CA -0.093 57.255 57.345 0.006 0.000 1.246 319 W CB 0.239 29.699 29.460 -0.001 0.000 1.184 319 W HN 0.148 nan 8.180 nan 0.000 0.563 320 I N 5.715 126.378 120.570 0.154 0.000 2.315 320 I HA 0.268 4.432 4.170 -0.011 0.000 0.291 320 I C -0.395 175.939 176.117 0.362 0.000 1.006 320 I CA -0.919 60.397 61.300 0.027 0.000 1.265 320 I CB 0.162 38.109 38.000 -0.090 0.000 1.387 320 I HN 0.336 nan 8.210 nan 0.000 0.475 321 Y N 4.828 125.190 120.300 0.103 0.000 2.597 321 Y HA 0.915 5.458 4.550 -0.011 0.000 0.340 321 Y C -1.020 174.848 175.900 -0.053 0.000 1.097 321 Y CA -1.186 57.028 58.100 0.190 0.000 1.037 321 Y CB 1.163 39.728 38.460 0.175 0.000 1.305 321 Y HN 0.542 nan 8.280 nan 0.000 0.463 322 A N 1.251 123.987 122.820 -0.140 0.000 2.435 322 A HA 0.948 5.261 4.320 -0.011 0.000 0.296 322 A C -0.646 176.895 177.584 -0.071 0.000 1.147 322 A CA -0.336 51.415 52.037 -0.478 0.000 0.775 322 A CB 1.456 19.694 19.000 -1.271 0.000 1.340 322 A HN 1.325 nan 8.150 nan 0.000 0.427 323 T N -1.656 112.767 114.554 -0.218 0.000 2.896 323 T HA 0.669 5.012 4.350 -0.011 0.000 0.297 323 T C -1.142 173.561 174.700 0.005 0.000 1.108 323 T CA -0.555 61.449 62.100 -0.161 0.000 1.004 323 T CB 1.276 69.879 68.868 -0.441 0.000 1.159 323 T HN 1.538 nan 8.240 nan 0.000 0.499 324 L N 0.937 122.246 121.223 0.144 0.000 2.408 324 L HA 0.750 5.083 4.340 -0.011 0.000 0.268 324 L C -0.708 176.222 176.870 0.099 0.000 0.986 324 L CA -0.222 54.759 54.840 0.236 0.000 0.820 324 L CB 2.502 44.783 42.059 0.372 0.000 1.303 324 L HN 0.910 nan 8.230 nan 0.000 0.411 325 T N 6.019 120.635 114.554 0.105 0.000 2.781 325 T HA 0.360 4.703 4.350 -0.011 0.000 0.305 325 T C -2.143 172.605 174.700 0.079 0.000 1.001 325 T CA -0.967 61.177 62.100 0.072 0.000 0.950 325 T CB 1.161 70.079 68.868 0.084 0.000 0.955 325 T HN 0.514 nan 8.240 nan 0.000 0.471 326 P HA 0.006 nan 4.420 nan 0.000 0.218 326 P C 0.385 177.711 177.300 0.043 0.000 1.152 326 P CA 0.526 63.659 63.100 0.056 0.000 0.826 326 P CB 0.130 31.860 31.700 0.049 0.000 0.790 327 V N -5.215 114.725 119.914 0.043 0.000 3.130 327 V HA 0.514 4.628 4.120 -0.011 0.000 0.310 327 V C -0.938 175.182 176.094 0.043 0.000 1.158 327 V CA -1.458 60.860 62.300 0.030 0.000 1.029 327 V CB 1.314 33.153 31.823 0.027 0.000 1.057 327 V HN -0.339 nan 8.190 nan 0.000 0.436 328 D N 1.068 121.479 120.400 0.018 0.000 2.658 328 D HA 0.190 4.823 4.640 -0.011 0.000 0.230 328 D C -0.276 176.093 176.300 0.114 0.000 1.118 328 D CA 0.783 54.817 54.000 0.056 0.000 0.848 328 D CB 0.502 41.283 40.800 -0.031 0.000 1.160 328 D HN 1.005 nan 8.370 nan 0.000 0.497 329 C N 3.998 123.392 119.300 0.157 0.000 2.609 329 C HA 0.672 5.126 4.460 -0.011 0.000 0.313 329 C C -1.423 173.621 174.990 0.090 0.000 1.175 329 C CA -0.831 58.255 59.018 0.115 0.000 1.434 329 C CB 0.611 28.411 27.740 0.100 0.000 2.005 329 C HN 0.539 nan 8.230 nan 0.000 0.471 330 L N 5.766 127.005 121.223 0.027 0.000 2.349 330 L HA 0.915 5.248 4.340 -0.011 0.000 0.278 330 L C -0.184 176.556 176.870 -0.216 0.000 0.996 330 L CA 0.146 54.933 54.840 -0.088 0.000 0.825 330 L CB 1.376 43.400 42.059 -0.059 0.000 1.243 330 L HN 1.018 nan 8.230 nan 0.000 0.412 331 A N 3.791 126.390 122.820 -0.369 0.000 2.515 331 A HA 0.878 5.191 4.320 -0.011 0.000 0.296 331 A C -1.732 175.427 177.584 -0.709 0.000 1.094 331 A CA -0.415 51.344 52.037 -0.463 0.000 0.718 331 A CB 1.086 19.873 19.000 -0.354 0.000 1.307 331 A HN 0.490 nan 8.150 nan 0.000 0.408 332 F N 0.009 119.857 119.950 -0.170 0.000 2.532 332 F HA 0.814 5.334 4.527 -0.012 0.000 0.321 332 F C 0.546 176.022 175.800 -0.539 0.000 1.089 332 F CA -0.086 57.844 58.000 -0.117 0.000 0.926 332 F CB 2.483 41.584 39.000 0.170 0.000 1.168 332 F HN 0.892 nan 8.300 nan 0.000 0.459 333 A N 0.796 123.335 122.820 -0.468 0.000 2.594 333 A HA 0.959 5.273 4.320 -0.011 0.000 0.291 333 A C -0.897 176.018 177.584 -1.116 0.000 1.105 333 A CA -0.366 51.048 52.037 -1.037 0.000 0.694 333 A CB 1.708 20.395 19.000 -0.521 0.000 1.291 333 A HN 1.121 nan 8.150 nan 0.000 0.410 334 G N -0.296 107.562 108.800 -1.571 0.000 2.690 334 G HA2 0.661 4.614 3.960 -0.011 0.000 0.291 334 G HA3 0.661 4.614 3.960 -0.011 0.000 0.291 334 G C -1.550 173.150 174.900 -0.334 0.000 1.403 334 G CA -0.514 44.288 45.100 -0.497 0.000 0.864 334 G HN 0.760 nan 8.290 nan 0.000 0.480 335 H N -0.716 118.559 119.070 0.341 0.000 2.747 335 H HA 0.683 5.233 4.556 -0.011 0.000 0.371 335 H C -1.130 174.572 175.328 0.625 0.000 1.161 335 H CA -0.342 55.953 56.048 0.412 0.000 1.167 335 H CB 2.500 32.453 29.762 0.318 0.000 1.732 335 H HN 0.640 nan 8.280 nan 0.000 0.544 336 F N -0.425 119.835 119.950 0.517 0.000 2.688 336 F HA 0.504 5.024 4.527 -0.011 0.000 0.308 336 F C -2.233 173.730 175.800 0.272 0.000 1.117 336 F CA -1.125 57.132 58.000 0.428 0.000 0.976 336 F CB 0.876 40.094 39.000 0.364 0.000 1.291 336 F HN 0.220 nan 8.300 nan 0.000 0.439 337 L N 2.961 124.291 121.223 0.178 0.000 2.344 337 L HA 0.778 5.112 4.340 -0.011 0.000 0.272 337 L C -0.586 176.004 176.870 -0.466 0.000 1.035 337 L CA -0.810 53.798 54.840 -0.386 0.000 0.807 337 L CB 1.770 43.458 42.059 -0.618 0.000 1.237 337 L HN 0.996 nan 8.230 nan 0.000 0.442 338 H N -2.274 116.316 119.070 -0.800 0.000 2.990 338 H HA 0.356 4.905 4.556 -0.011 0.000 0.336 338 H C -0.406 174.811 175.328 -0.185 0.000 1.306 338 H CA -0.890 54.897 56.048 -0.435 0.000 1.118 338 H CB 0.932 30.786 29.762 0.153 0.000 1.856 338 H HN 0.284 nan 8.280 nan 0.000 0.538 339 S N 0.015 116.083 115.700 0.614 0.000 2.562 339 S HA 0.045 4.508 4.470 -0.011 0.000 0.221 339 S C 1.436 176.375 174.600 0.566 0.000 0.975 339 S CA 0.329 58.979 58.200 0.749 0.000 0.918 339 S CB -0.182 63.492 63.200 0.790 0.000 0.772 339 S HN 0.533 nan 8.310 nan 0.000 0.531 340 L N 0.607 122.175 121.223 0.576 0.000 2.478 340 L HA 0.159 4.492 4.340 -0.011 0.000 0.223 340 L C 0.755 177.779 176.870 0.257 0.000 1.140 340 L CA 0.615 55.684 54.840 0.382 0.000 0.842 340 L CB 0.010 42.281 42.059 0.352 0.000 0.953 340 L HN 0.107 nan 8.230 nan 0.000 0.452 341 S N -1.636 114.111 115.700 0.079 0.000 2.794 341 S HA 0.134 4.598 4.470 -0.011 0.000 0.244 341 S C 1.294 175.849 174.600 -0.075 0.000 1.045 341 S CA -0.358 57.813 58.200 -0.047 0.000 1.114 341 S CB 0.867 63.960 63.200 -0.178 0.000 1.085 341 S HN -0.059 nan 8.310 nan 0.000 0.488 342 V N 1.840 121.795 119.914 0.070 0.000 2.282 342 V HA -0.245 3.868 4.120 -0.011 0.000 0.249 342 V C 2.540 178.682 176.094 0.079 0.000 1.057 342 V CA 2.301 64.682 62.300 0.136 0.000 1.032 342 V CB -0.342 31.622 31.823 0.236 0.000 0.645 342 V HN 0.650 nan 8.190 nan 0.000 0.447 343 E N -0.597 119.641 120.200 0.063 0.000 2.072 343 E HA -0.265 4.078 4.350 -0.011 0.000 0.191 343 E C 2.165 178.786 176.600 0.035 0.000 0.985 343 E CA 1.551 57.978 56.400 0.045 0.000 0.801 343 E CB -0.121 29.603 29.700 0.040 0.000 0.750 343 E HN 0.468 nan 8.360 nan 0.000 0.452 344 M N 0.961 120.569 119.600 0.014 0.000 2.175 344 M HA -0.160 4.313 4.480 -0.011 0.000 0.264 344 M C 1.910 178.212 176.300 0.004 0.000 1.063 344 M CA 1.671 56.970 55.300 -0.002 0.000 1.119 344 M CB -0.036 32.551 32.600 -0.022 0.000 1.377 344 M HN 0.057 nan 8.290 nan 0.000 0.415 345 Q N -0.977 118.818 119.800 -0.008 0.000 2.050 345 Q HA -0.226 4.108 4.340 -0.011 0.000 0.202 345 Q C 2.112 178.208 176.000 0.160 0.000 0.980 345 Q CA 2.053 57.877 55.803 0.036 0.000 0.840 345 Q CB -0.394 28.332 28.738 -0.019 0.000 0.898 345 Q HN 0.470 nan 8.270 nan 0.000 0.424 346 M N 0.424 120.147 119.600 0.205 0.000 2.159 346 M HA -0.174 4.300 4.480 -0.011 0.000 0.263 346 M C 1.966 178.373 176.300 0.180 0.000 1.063 346 M CA 1.647 57.104 55.300 0.261 0.000 1.110 346 M CB -0.111 32.590 32.600 0.169 0.000 1.374 346 M HN -0.036 nan 8.290 nan 0.000 0.411 347 R N -0.042 120.516 120.500 0.097 0.000 2.075 347 R HA 0.024 4.358 4.340 -0.011 0.000 0.232 347 R C 1.977 178.309 176.300 0.052 0.000 1.126 347 R CA 1.862 58.000 56.100 0.063 0.000 0.963 347 R CB -0.829 29.492 30.300 0.034 0.000 0.858 347 R HN 0.370 nan 8.270 nan 0.000 0.435 348 A N -0.240 122.604 122.820 0.040 0.000 1.902 348 A HA -0.199 4.114 4.320 -0.011 0.000 0.217 348 A C 2.114 179.706 177.584 0.014 0.000 1.181 348 A CA 1.476 53.527 52.037 0.023 0.000 0.623 348 A CB -1.033 17.967 19.000 0.001 0.000 0.818 348 A HN 0.591 nan 8.150 nan 0.000 0.443 349 Y N 1.035 121.228 120.300 -0.178 0.000 2.128 349 Y HA -0.212 4.331 4.550 -0.011 0.000 0.284 349 Y C 2.258 178.101 175.900 -0.095 0.000 1.154 349 Y CA 2.109 60.036 58.100 -0.288 0.000 1.149 349 Y CB -0.443 37.708 38.460 -0.514 0.000 0.976 349 Y HN 0.519 nan 8.280 nan 0.000 0.505 350 E N -0.975 119.211 120.200 -0.023 0.000 2.077 350 E HA -0.185 4.158 4.350 -0.011 0.000 0.193 350 E C 2.294 178.842 176.600 -0.087 0.000 0.989 350 E CA 1.571 57.934 56.400 -0.062 0.000 0.800 350 E CB -0.328 29.394 29.700 0.037 0.000 0.746 350 E HN 0.317 nan 8.360 nan 0.000 0.452 351 V N 2.287 122.177 119.914 -0.040 0.000 2.287 351 V HA -0.297 3.816 4.120 -0.011 0.000 0.248 351 V C 2.518 178.572 176.094 -0.067 0.000 1.053 351 V CA 2.353 64.638 62.300 -0.025 0.000 1.027 351 V CB -0.700 31.155 31.823 0.053 0.000 0.646 351 V HN 0.423 nan 8.190 nan 0.000 0.447 352 E N -0.111 120.037 120.200 -0.086 0.000 2.204 352 E HA -0.215 4.129 4.350 -0.011 0.000 0.194 352 E C 2.271 178.772 176.600 -0.165 0.000 0.989 352 E CA 0.792 57.133 56.400 -0.098 0.000 0.824 352 E CB -0.247 29.416 29.700 -0.061 0.000 0.756 352 E HN 0.411 nan 8.360 nan 0.000 0.477 353 R N 0.856 121.198 120.500 -0.264 0.000 2.075 353 R HA 0.012 4.346 4.340 -0.011 0.000 0.232 353 R C 2.350 178.562 176.300 -0.146 0.000 1.126 353 R CA 1.151 57.098 56.100 -0.256 0.000 0.963 353 R CB -0.496 29.593 30.300 -0.351 0.000 0.858 353 R HN 0.268 nan 8.270 nan 0.000 0.435 354 R N 0.416 120.845 120.500 -0.120 0.000 2.189 354 R HA 0.031 4.364 4.340 -0.011 0.000 0.223 354 R C 2.249 178.492 176.300 -0.095 0.000 1.092 354 R CA 0.693 56.742 56.100 -0.086 0.000 0.989 354 R CB -0.107 30.153 30.300 -0.066 0.000 0.876 354 R HN 0.174 nan 8.270 nan 0.000 0.457 355 L N 0.361 121.517 121.223 -0.113 0.000 2.270 355 L HA -0.008 4.325 4.340 -0.011 0.000 0.210 355 L C 0.387 177.187 176.870 -0.116 0.000 1.104 355 L CA 0.466 55.227 54.840 -0.131 0.000 0.804 355 L CB -0.065 41.902 42.059 -0.153 0.000 0.937 355 L HN 0.068 nan 8.230 nan 0.000 0.450 356 K N 1.332 121.671 120.400 -0.102 0.000 3.451 356 K HA -0.183 4.131 4.320 -0.011 0.000 0.273 356 K C -0.463 176.088 176.600 -0.082 0.000 0.944 356 K CA 0.169 56.405 56.287 -0.085 0.000 0.734 356 K CB -1.598 30.858 32.500 -0.073 0.000 1.437 356 K HN 0.264 nan 8.250 nan 0.000 0.454 357 L N -0.228 120.945 121.223 -0.083 0.000 2.469 357 L HA 0.347 4.680 4.340 -0.011 0.000 0.253 357 L C 1.494 178.331 176.870 -0.055 0.000 1.143 357 L CA -0.416 54.377 54.840 -0.078 0.000 0.804 357 L CB 0.531 42.539 42.059 -0.085 0.000 1.214 357 L HN 0.343 nan 8.230 nan 0.000 0.476 358 G N -0.365 108.404 108.800 -0.050 0.000 2.225 358 G HA2 0.208 4.161 3.960 -0.011 0.000 0.245 358 G HA3 0.208 4.161 3.960 -0.011 0.000 0.245 358 G C 0.741 175.625 174.900 -0.026 0.000 1.249 358 G CA 0.272 45.350 45.100 -0.036 0.000 0.919 358 G HN 0.897 nan 8.290 nan 0.000 0.486 359 S N 1.184 116.875 115.700 -0.015 0.000 2.881 359 S HA 0.328 4.792 4.470 -0.011 0.000 0.228 359 S C 2.126 176.730 174.600 0.006 0.000 0.965 359 S CA 0.812 59.013 58.200 0.002 0.000 0.998 359 S CB -0.478 62.728 63.200 0.009 0.000 0.795 359 S HN 1.435 nan 8.310 nan 0.000 0.518 360 L N -0.488 120.731 121.223 -0.006 0.000 2.376 360 L HA 0.333 4.666 4.340 -0.011 0.000 0.219 360 L C 2.144 179.015 176.870 0.001 0.000 1.133 360 L CA 1.935 56.773 54.840 -0.004 0.000 0.816 360 L CB -0.931 41.118 42.059 -0.016 0.000 0.933 360 L HN 0.549 nan 8.230 nan 0.000 0.449 361 T N -1.449 113.102 114.554 -0.005 0.000 3.475 361 T HA 0.258 4.601 4.350 -0.011 0.000 0.310 361 T C 0.338 175.036 174.700 -0.002 0.000 0.963 361 T CA -0.274 61.818 62.100 -0.014 0.000 0.985 361 T CB -0.246 68.583 68.868 -0.064 0.000 1.198 361 T HN 0.597 nan 8.240 nan 0.000 0.508 362 Q N 0.262 120.084 119.800 0.037 0.000 2.526 362 Q HA 0.315 4.648 4.340 -0.011 0.000 0.207 362 Q C -0.390 175.698 176.000 0.147 0.000 1.078 362 Q CA -0.426 55.434 55.803 0.095 0.000 1.041 362 Q CB 0.385 29.189 28.738 0.111 0.000 1.228 362 Q HN 0.486 nan 8.270 nan 0.000 0.603 363 F N 3.518 123.525 119.950 0.094 0.000 2.404 363 F HA 0.229 4.749 4.527 -0.011 0.000 0.359 363 F C -1.923 173.992 175.800 0.192 0.000 1.134 363 F CA -2.065 56.027 58.000 0.153 0.000 1.160 363 F CB 0.831 39.960 39.000 0.216 0.000 1.186 363 F HN 0.199 nan 8.300 nan 0.000 0.526 364 P HA 0.007 nan 4.420 nan 0.000 0.275 364 P C -0.634 176.858 177.300 0.320 0.000 1.227 364 P CA 0.105 63.308 63.100 0.171 0.000 0.781 364 P CB 0.617 32.340 31.700 0.039 0.000 0.906 365 N N 0.529 119.443 118.700 0.356 0.000 2.721 365 N HA -0.238 4.496 4.740 -0.011 0.000 0.249 365 N C 0.565 176.419 175.510 0.574 0.000 1.072 365 N CA 0.378 53.692 53.050 0.440 0.000 0.710 365 N CB -1.407 37.409 38.487 0.548 0.000 0.993 365 N HN 0.489 nan 8.380 nan 0.000 0.547 366 F N 1.265 121.457 119.950 0.403 0.000 2.091 366 F HA -0.209 4.311 4.527 -0.011 0.000 0.299 366 F C 2.157 177.994 175.800 0.062 0.000 1.103 366 F CA 2.042 60.146 58.000 0.174 0.000 1.228 366 F CB 0.012 38.898 39.000 -0.190 0.000 0.984 366 F HN 0.170 nan 8.300 nan 0.000 0.477 367 E N -0.547 119.675 120.200 0.036 0.000 2.110 367 E HA -0.183 4.160 4.350 -0.011 0.000 0.193 367 E C 2.082 178.732 176.600 0.083 0.000 0.988 367 E CA 1.792 58.093 56.400 -0.165 0.000 0.804 367 E CB -0.393 29.016 29.700 -0.485 0.000 0.745 367 E HN 0.446 nan 8.360 nan 0.000 0.458 368 T N 1.204 115.868 114.554 0.184 0.000 2.684 368 T HA -0.205 4.138 4.350 -0.011 0.000 0.267 368 T C 2.096 176.825 174.700 0.048 0.000 1.036 368 T CA 1.320 63.458 62.100 0.065 0.000 1.148 368 T CB -0.337 68.522 68.868 -0.015 0.000 0.863 368 T HN 0.271 nan 8.240 nan 0.000 0.436 369 A N 0.836 123.886 122.820 0.384 0.000 1.908 369 A HA -0.168 4.145 4.320 -0.011 0.000 0.218 369 A C 2.747 180.510 177.584 0.298 0.000 1.181 369 A CA 1.744 54.109 52.037 0.546 0.000 0.627 369 A CB -1.467 17.913 19.000 0.632 0.000 0.818 369 A HN 0.649 nan 8.150 nan 0.000 0.445 370 C N -2.676 116.685 119.300 0.102 0.000 2.413 370 C HA -0.185 4.269 4.460 -0.011 0.000 0.276 370 C C 2.426 177.506 174.990 0.151 0.000 1.236 370 C CA 0.688 59.743 59.018 0.062 0.000 1.735 370 C CB -1.857 25.925 27.740 0.070 0.000 2.031 370 C HN 0.823 nan 8.230 nan 0.000 0.474 371 W N -0.617 120.729 121.300 0.076 0.000 2.333 371 W HA -0.173 4.480 4.660 -0.011 0.000 0.316 371 W C 2.549 178.978 176.519 -0.150 0.000 1.215 371 W CA 1.216 58.379 57.345 -0.302 0.000 1.278 371 W CB -0.952 28.001 29.460 -0.845 0.000 1.154 371 W HN 0.279 nan 8.180 nan 0.000 0.486 372 Y N -0.451 119.903 120.300 0.090 0.000 2.207 372 Y HA -0.324 4.220 4.550 -0.011 0.000 0.287 372 Y C 2.451 178.407 175.900 0.093 0.000 1.156 372 Y CA 1.698 59.886 58.100 0.147 0.000 1.182 372 Y CB -1.424 37.084 38.460 0.079 0.000 0.979 372 Y HN -0.027 nan 8.280 nan 0.000 0.521 373 M N 0.082 119.738 119.600 0.093 0.000 2.086 373 M HA -0.052 4.421 4.480 -0.011 0.000 0.261 373 M C 2.329 178.582 176.300 -0.079 0.000 1.067 373 M CA 2.119 57.255 55.300 -0.273 0.000 1.116 373 M CB -1.182 30.858 32.600 -0.933 0.000 1.348 373 M HN 0.158 nan 8.290 nan 0.000 0.407 374 G N -0.322 108.582 108.800 0.173 0.000 2.422 374 G HA2 -0.275 3.678 3.960 -0.011 0.000 0.218 374 G HA3 -0.275 3.678 3.960 -0.011 0.000 0.218 374 G C 1.659 176.677 174.900 0.197 0.000 1.146 374 G CA 1.177 46.475 45.100 0.330 0.000 0.769 374 G HN 0.573 nan 8.290 nan 0.000 0.547 375 K N -0.011 120.522 120.400 0.222 0.000 2.057 375 K HA -0.193 4.120 4.320 -0.011 0.000 0.207 375 K C 2.245 178.870 176.600 0.042 0.000 1.049 375 K CA 1.639 58.006 56.287 0.132 0.000 0.931 375 K CB -0.345 32.304 32.500 0.248 0.000 0.714 375 K HN 0.474 nan 8.250 nan 0.000 0.440 376 H N 0.568 119.570 119.070 -0.115 0.000 2.387 376 H HA -0.055 4.495 4.556 -0.011 0.000 0.299 376 H C 1.878 177.075 175.328 -0.218 0.000 1.090 376 H CA 1.806 57.680 56.048 -0.289 0.000 1.332 376 H CB -0.143 29.129 29.762 -0.818 0.000 1.386 376 H HN 0.157 nan 8.280 nan 0.000 0.516 377 L N -0.505 120.515 121.223 -0.338 0.000 1.994 377 L HA -0.161 4.172 4.340 -0.011 0.000 0.208 377 L C 2.499 179.327 176.870 -0.069 0.000 1.071 377 L CA 1.175 55.842 54.840 -0.288 0.000 0.745 377 L CB -0.576 41.457 42.059 -0.043 0.000 0.892 377 L HN 0.339 nan 8.230 nan 0.000 0.431 378 L N 0.345 121.606 121.223 0.064 0.000 1.997 378 L HA -0.295 4.038 4.340 -0.011 0.000 0.216 378 L C 2.426 179.322 176.870 0.044 0.000 1.074 378 L CA 2.007 56.914 54.840 0.112 0.000 0.763 378 L CB -0.628 41.454 42.059 0.040 0.000 0.890 378 L HN 0.195 nan 8.230 nan 0.000 0.434 379 E N -0.405 119.753 120.200 -0.070 0.000 2.058 379 E HA -0.205 4.139 4.350 -0.011 0.000 0.194 379 E C 2.162 178.687 176.600 -0.125 0.000 0.997 379 E CA 1.700 58.048 56.400 -0.086 0.000 0.801 379 E CB -0.564 29.078 29.700 -0.098 0.000 0.746 379 E HN 0.607 nan 8.360 nan 0.000 0.450 380 A N -0.439 122.198 122.820 -0.305 0.000 1.908 380 A HA -0.184 4.130 4.320 -0.011 0.000 0.218 380 A C 2.130 179.584 177.584 -0.216 0.000 1.181 380 A CA 1.509 53.350 52.037 -0.326 0.000 0.627 380 A CB -0.918 17.755 19.000 -0.544 0.000 0.818 380 A HN 0.318 nan 8.150 nan 0.000 0.445 381 F N 0.322 120.168 119.950 -0.173 0.000 2.051 381 F HA -0.139 4.381 4.527 -0.011 0.000 0.296 381 F C 2.378 178.106 175.800 -0.120 0.000 1.122 381 F CA 2.053 59.968 58.000 -0.142 0.000 1.201 381 F CB -0.425 38.520 39.000 -0.092 0.000 0.978 381 F HN 0.132 nan 8.300 nan 0.000 0.472 382 K N -0.447 120.072 120.400 0.198 0.000 2.059 382 K HA -0.189 4.124 4.320 -0.011 0.000 0.212 382 K C 2.228 178.914 176.600 0.145 0.000 1.050 382 K CA 1.474 57.889 56.287 0.214 0.000 0.927 382 K CB -1.095 31.477 32.500 0.120 0.000 0.714 382 K HN 0.403 nan 8.250 nan 0.000 0.447 383 G N 0.222 109.044 108.800 0.037 0.000 2.625 383 G HA2 -0.162 3.792 3.960 -0.011 0.000 0.214 383 G HA3 -0.162 3.792 3.960 -0.011 0.000 0.214 383 G C 1.079 175.956 174.900 -0.037 0.000 1.132 383 G CA 0.256 45.360 45.100 0.007 0.000 0.782 383 G HN 0.191 nan 8.290 nan 0.000 0.538 384 S N 0.202 115.829 115.700 -0.121 0.000 2.685 384 S HA 0.150 4.613 4.470 -0.011 0.000 0.240 384 S C 0.656 175.059 174.600 -0.328 0.000 0.967 384 S CA -0.539 57.540 58.200 -0.201 0.000 1.009 384 S CB -0.326 62.731 63.200 -0.239 0.000 0.776 384 S HN 0.497 nan 8.310 nan 0.000 0.467 385 H N 0.741 119.823 119.070 0.021 0.000 2.512 385 H HA 0.305 4.855 4.556 -0.011 0.000 0.276 385 H C 0.490 175.824 175.328 0.010 0.000 1.126 385 H CA -0.038 56.021 56.048 0.018 0.000 1.060 385 H CB 0.215 29.988 29.762 0.018 0.000 1.646 385 H HN 0.346 nan 8.280 nan 0.000 0.571 386 K N 0.012 120.454 120.400 0.069 0.000 2.270 386 K HA 0.656 4.969 4.320 -0.011 0.000 0.255 386 K C 0.898 177.512 176.600 0.022 0.000 0.936 386 K CA -0.244 56.070 56.287 0.045 0.000 0.809 386 K CB 0.771 33.291 32.500 0.033 0.000 1.131 386 K HN 0.315 nan 8.250 nan 0.000 0.427 387 S N -0.261 115.453 115.700 0.023 0.000 2.981 387 S HA 0.071 4.534 4.470 -0.011 0.000 0.274 387 S C 2.336 176.944 174.600 0.013 0.000 1.297 387 S CA 2.131 60.340 58.200 0.015 0.000 1.266 387 S CB -2.162 61.042 63.200 0.007 0.000 1.542 387 S HN 2.774 nan 8.310 nan 0.000 0.674 388 G N -1.571 107.242 108.800 0.022 0.000 2.166 388 G HA2 0.239 4.192 3.960 -0.011 0.000 0.260 388 G HA3 0.239 4.192 3.960 -0.011 0.000 0.260 388 G C 0.874 175.773 174.900 -0.003 0.000 0.986 388 G CA 1.701 46.814 45.100 0.022 0.000 0.683 388 G HN 2.414 nan 8.290 nan 0.000 0.527 389 K N -1.521 118.867 120.400 -0.019 0.000 2.402 389 K HA 0.695 5.008 4.320 -0.011 0.000 0.265 389 K C 0.352 176.918 176.600 -0.058 0.000 0.978 389 K CA 1.775 58.040 56.287 -0.035 0.000 0.913 389 K CB -0.088 32.387 32.500 -0.042 0.000 0.954 389 K HN 2.168 nan 8.250 nan 0.000 0.511 390 Q N 1.161 120.928 119.800 -0.055 0.000 2.285 390 Q HA 0.599 4.932 4.340 -0.011 0.000 0.269 390 Q C -0.126 175.823 176.000 -0.084 0.000 1.030 390 Q CA -0.730 55.035 55.803 -0.064 0.000 0.788 390 Q CB 0.961 29.682 28.738 -0.028 0.000 1.266 390 Q HN 0.669 nan 8.270 nan 0.000 0.438 391 L N 2.661 123.799 121.223 -0.142 0.000 2.514 391 L HA 0.191 4.524 4.340 -0.011 0.000 0.280 391 L C -1.824 174.970 176.870 -0.127 0.000 1.223 391 L CA -1.380 53.342 54.840 -0.198 0.000 0.864 391 L CB 0.638 42.458 42.059 -0.398 0.000 1.118 391 L HN 0.575 nan 8.230 nan 0.000 0.494 392 P HA 0.021 nan 4.420 nan 0.000 0.264 392 P C -2.014 175.245 177.300 -0.069 0.000 1.183 392 P CA -0.871 62.213 63.100 -0.027 0.000 0.763 392 P CB 0.103 31.846 31.700 0.071 0.000 0.807 393 P HA -0.243 nan 4.420 nan 0.000 0.217 393 P C 1.399 178.719 177.300 0.033 0.000 1.148 393 P CA 1.500 64.614 63.100 0.025 0.000 0.834 393 P CB -0.480 31.253 31.700 0.055 0.000 0.783 394 H N -0.925 118.162 119.070 0.029 0.000 2.389 394 H HA -0.012 4.538 4.556 -0.011 0.000 0.299 394 H C 1.841 177.203 175.328 0.056 0.000 1.081 394 H CA 0.925 57.002 56.048 0.050 0.000 1.345 394 H CB -1.078 28.724 29.762 0.066 0.000 1.393 394 H HN 0.138 nan 8.280 nan 0.000 0.520 395 L N 0.839 121.619 121.223 -0.738 0.000 2.093 395 L HA -0.122 4.211 4.340 -0.011 0.000 0.208 395 L C 2.880 179.629 176.870 -0.203 0.000 1.085 395 L CA 0.881 55.437 54.840 -0.472 0.000 0.755 395 L CB -0.149 41.604 42.059 -0.510 0.000 0.904 395 L HN 0.155 nan 8.230 nan 0.000 0.435 396 V N -0.620 119.209 119.914 -0.142 0.000 2.358 396 V HA -0.284 3.830 4.120 -0.011 0.000 0.246 396 V C 2.351 178.482 176.094 0.062 0.000 1.047 396 V CA 1.671 63.995 62.300 0.039 0.000 1.035 396 V CB -0.487 31.386 31.823 0.082 0.000 0.658 396 V HN 0.427 nan 8.190 nan 0.000 0.452 397 Q N 1.112 120.932 119.800 0.032 0.000 2.124 397 Q HA -0.082 4.251 4.340 -0.011 0.000 0.202 397 Q C 2.156 178.174 176.000 0.031 0.000 0.977 397 Q CA 2.055 57.881 55.803 0.039 0.000 0.850 397 Q CB -0.944 27.826 28.738 0.053 0.000 0.901 397 Q HN 0.554 nan 8.270 nan 0.000 0.429 398 G N -0.040 108.783 108.800 0.039 0.000 2.418 398 G HA2 -0.221 3.733 3.960 -0.011 0.000 0.217 398 G HA3 -0.221 3.733 3.960 -0.011 0.000 0.217 398 G C 1.499 176.396 174.900 -0.006 0.000 1.158 398 G CA 1.047 46.176 45.100 0.048 0.000 0.771 398 G HN 0.533 nan 8.290 nan 0.000 0.545 399 A N 0.844 123.677 122.820 0.022 0.000 1.908 399 A HA -0.079 4.234 4.320 -0.011 0.000 0.218 399 A C 2.308 179.867 177.584 -0.042 0.000 1.181 399 A CA 2.112 54.176 52.037 0.046 0.000 0.627 399 A CB -0.386 18.784 19.000 0.284 0.000 0.818 399 A HN 0.405 nan 8.150 nan 0.000 0.445 400 K N -0.624 119.762 120.400 -0.024 0.000 2.057 400 K HA -0.062 4.251 4.320 -0.011 0.000 0.207 400 K C 1.777 178.299 176.600 -0.130 0.000 1.049 400 K CA 1.572 57.821 56.287 -0.064 0.000 0.931 400 K CB -0.367 32.115 32.500 -0.030 0.000 0.714 400 K HN 0.581 nan 8.250 nan 0.000 0.440 401 I N 0.984 121.479 120.570 -0.126 0.000 2.202 401 I HA -0.271 3.892 4.170 -0.011 0.000 0.242 401 I C 2.209 178.115 176.117 -0.351 0.000 1.091 401 I CA 1.125 62.322 61.300 -0.172 0.000 1.368 401 I CB -0.300 37.647 38.000 -0.088 0.000 1.058 401 I HN 0.061 nan 8.210 nan 0.000 0.410 402 L N 0.515 121.475 121.223 -0.437 0.000 2.012 402 L HA -0.253 4.080 4.340 -0.011 0.000 0.210 402 L C 2.419 178.512 176.870 -1.296 0.000 1.073 402 L CA 1.490 55.772 54.840 -0.930 0.000 0.748 402 L CB -0.658 40.902 42.059 -0.832 0.000 0.891 402 L HN 0.302 nan 8.230 nan 0.000 0.431 403 N N 0.166 118.454 118.700 -0.688 0.000 2.104 403 N HA -0.156 4.577 4.740 -0.011 0.000 0.190 403 N C 1.762 177.060 175.510 -0.353 0.000 1.024 403 N CA 1.519 54.340 53.050 -0.383 0.000 0.853 403 N CB -0.458 37.946 38.487 -0.139 0.000 1.008 403 N HN 0.316 nan 8.380 nan 0.000 0.424 404 G N -0.001 108.593 108.800 -0.343 0.000 2.459 404 G HA2 -0.229 3.725 3.960 -0.011 0.000 0.217 404 G HA3 -0.229 3.725 3.960 -0.011 0.000 0.217 404 G C 1.615 176.264 174.900 -0.419 0.000 1.183 404 G CA 1.403 46.334 45.100 -0.281 0.000 0.776 404 G HN 0.488 nan 8.290 nan 0.000 0.552 405 A N 0.594 123.021 122.820 -0.656 0.000 1.892 405 A HA -0.013 4.300 4.320 -0.011 0.000 0.218 405 A C 2.206 179.030 177.584 -1.267 0.000 1.188 405 A CA 1.908 53.286 52.037 -1.098 0.000 0.631 405 A CB -0.668 17.526 19.000 -1.342 0.000 0.822 405 A HN 0.271 nan 8.150 nan 0.000 0.447 406 F N -0.092 119.293 119.950 -0.942 0.000 2.126 406 F HA -0.127 4.393 4.527 -0.011 0.000 0.299 406 F C 2.538 178.230 175.800 -0.181 0.000 1.096 406 F CA 1.254 58.864 58.000 -0.650 0.000 1.255 406 F CB -0.946 37.790 39.000 -0.441 0.000 0.997 406 F HN 0.187 nan 8.300 nan 0.000 0.479 407 R N -0.449 120.054 120.500 0.004 0.000 2.073 407 R HA -0.152 4.181 4.340 -0.011 0.000 0.234 407 R C 2.501 178.807 176.300 0.009 0.000 1.134 407 R CA 1.582 57.703 56.100 0.035 0.000 0.952 407 R CB -0.956 29.337 30.300 -0.012 0.000 0.850 407 R HN 0.198 nan 8.270 nan 0.000 0.433 408 S N -0.201 115.427 115.700 -0.120 0.000 2.419 408 S HA -0.142 4.321 4.470 -0.011 0.000 0.235 408 S C 1.241 175.889 174.600 0.081 0.000 1.019 408 S CA 0.958 59.121 58.200 -0.061 0.000 0.982 408 S CB -0.111 63.005 63.200 -0.141 0.000 0.789 408 S HN 0.438 nan 8.310 nan 0.000 0.490 409 W N 1.583 122.848 121.300 -0.058 0.000 2.863 409 W HA 0.323 4.976 4.660 -0.011 0.000 0.258 409 W C 1.646 178.205 176.519 0.067 0.000 1.298 409 W CA 0.819 58.035 57.345 -0.216 0.000 1.451 409 W CB -1.224 28.162 29.460 -0.123 0.000 1.107 409 W HN 0.480 nan 8.180 nan 0.000 0.641 410 T N -2.626 112.138 114.554 0.350 0.000 3.355 410 T HA 0.243 4.587 4.350 -0.011 0.000 0.276 410 T C 0.067 174.878 174.700 0.184 0.000 1.003 410 T CA -0.447 61.821 62.100 0.280 0.000 0.943 410 T CB -0.092 68.957 68.868 0.302 0.000 1.158 410 T HN -0.104 nan 8.240 nan 0.000 0.513 411 K N 1.701 122.200 120.400 0.166 0.000 2.229 411 K HA 0.435 4.748 4.320 -0.011 0.000 0.247 411 K C 1.323 177.989 176.600 0.110 0.000 1.117 411 K CA 0.468 56.826 56.287 0.118 0.000 1.036 411 K CB -0.315 32.244 32.500 0.099 0.000 1.654 411 K HN 0.412 nan 8.250 nan 0.000 0.405 412 K N 1.278 121.735 120.400 0.096 0.000 10.611 412 K HA -0.341 3.973 4.320 -0.011 0.000 0.501 412 K C 1.289 177.942 176.600 0.088 0.000 0.444 412 K CA 2.410 58.744 56.287 0.079 0.000 1.786 412 K CB -2.191 30.346 32.500 0.061 0.000 0.803 412 K HN 0.818 nan 8.250 nan 0.000 1.210 413 Q N 0.699 120.552 119.800 0.089 0.000 2.472 413 Q HA 0.432 4.765 4.340 -0.011 0.000 0.208 413 Q C 2.164 178.243 176.000 0.130 0.000 0.958 413 Q CA 1.837 57.695 55.803 0.091 0.000 0.932 413 Q CB -0.065 28.718 28.738 0.076 0.000 1.007 413 Q HN 1.257 nan 8.270 nan 0.000 0.508 414 A N 0.967 123.890 122.820 0.171 0.000 1.984 414 A HA 0.065 4.378 4.320 -0.011 0.000 0.214 414 A C 2.032 179.811 177.584 0.327 0.000 1.173 414 A CA 0.404 52.606 52.037 0.276 0.000 0.673 414 A CB -0.388 18.776 19.000 0.274 0.000 0.830 414 A HN 0.265 nan 8.150 nan 0.000 0.453 415 L N 0.355 121.716 121.223 0.230 0.000 2.051 415 L HA -0.209 4.124 4.340 -0.011 0.000 0.214 415 L C 2.647 179.617 176.870 0.166 0.000 1.076 415 L CA 2.187 57.150 54.840 0.206 0.000 0.758 415 L CB -0.721 41.416 42.059 0.131 0.000 0.890 415 L HN 0.382 nan 8.230 nan 0.000 0.433 416 A N -0.843 122.050 122.820 0.122 0.000 1.908 416 A HA -0.227 4.086 4.320 -0.011 0.000 0.218 416 A C 2.308 179.918 177.584 0.043 0.000 1.181 416 A CA 2.295 54.374 52.037 0.069 0.000 0.627 416 A CB -1.069 17.963 19.000 0.053 0.000 0.818 416 A HN 0.561 nan 8.150 nan 0.000 0.445 417 E N -1.450 118.775 120.200 0.042 0.000 2.285 417 E HA -0.118 4.225 4.350 -0.011 0.000 0.194 417 E C 1.723 178.185 176.600 -0.230 0.000 0.997 417 E CA 1.151 57.480 56.400 -0.118 0.000 0.845 417 E CB -0.730 28.846 29.700 -0.206 0.000 0.782 417 E HN 0.877 nan 8.360 nan 0.000 0.491 418 H N -1.762 117.338 119.070 0.049 0.000 2.874 418 H HA 0.234 4.784 4.556 -0.011 0.000 0.264 418 H C 1.565 176.918 175.328 0.043 0.000 1.007 418 H CA 0.496 56.567 56.048 0.038 0.000 1.207 418 H CB 0.937 30.761 29.762 0.104 0.000 1.487 418 H HN 0.522 nan 8.280 nan 0.000 0.505 419 E N 1.373 121.643 120.200 0.117 0.000 2.268 419 E HA -0.148 4.195 4.350 -0.011 0.000 0.195 419 E C 1.309 177.891 176.600 -0.030 0.000 0.995 419 E CA 0.557 56.969 56.400 0.021 0.000 0.836 419 E CB 0.249 29.952 29.700 0.005 0.000 0.763 419 E HN 0.225 nan 8.360 nan 0.000 0.491 420 D N 0.612 121.006 120.400 -0.010 0.000 2.221 420 D HA -0.153 4.480 4.640 -0.011 0.000 0.204 420 D C 1.118 177.407 176.300 -0.019 0.000 0.982 420 D CA 1.012 55.001 54.000 -0.019 0.000 0.857 420 D CB 0.183 40.977 40.800 -0.011 0.000 0.934 420 D HN 0.245 nan 8.370 nan 0.000 0.475 421 E N -0.885 119.312 120.200 -0.005 0.000 2.481 421 E HA 0.067 4.410 4.350 -0.011 0.000 0.198 421 E C -0.007 176.521 176.600 -0.120 0.000 1.027 421 E CA -0.366 56.039 56.400 0.008 0.000 0.900 421 E CB 0.636 30.388 29.700 0.086 0.000 0.993 421 E HN 0.210 nan 8.360 nan 0.000 0.482 422 L N 2.556 123.624 121.223 -0.257 0.000 2.319 422 L HA 0.250 4.583 4.340 -0.011 0.000 0.280 422 L C -2.536 173.987 176.870 -0.578 0.000 1.099 422 L CA -1.851 52.609 54.840 -0.633 0.000 0.828 422 L CB 0.469 42.151 42.059 -0.628 0.000 1.150 422 L HN -0.244 nan 8.230 nan 0.000 0.442 423 P HA 0.089 nan 4.420 nan 0.000 0.272 423 P C -1.194 175.906 177.300 -0.333 0.000 1.223 423 P CA -0.433 62.284 63.100 -0.639 0.000 0.784 423 P CB 0.286 31.330 31.700 -1.092 0.000 0.923 424 E N 3.078 123.149 120.200 -0.215 0.000 2.502 424 E HA -0.165 4.179 4.350 -0.011 0.000 0.261 424 E C -0.017 176.506 176.600 -0.128 0.000 0.974 424 E CA 0.415 56.638 56.400 -0.295 0.000 0.936 424 E CB -0.331 29.116 29.700 -0.422 0.000 0.926 424 E HN 0.540 nan 8.360 nan 0.000 0.459 425 H N 0.108 119.199 119.070 0.034 0.000 3.642 425 H HA -0.188 4.361 4.556 -0.011 0.000 0.185 425 H C -0.473 174.852 175.328 -0.005 0.000 0.992 425 H CA 0.940 56.998 56.048 0.017 0.000 1.216 425 H CB -2.293 27.478 29.762 0.016 0.000 1.055 425 H HN 0.543 nan 8.280 nan 0.000 0.351 426 F N 1.449 121.309 119.950 -0.149 0.000 2.443 426 F HA 0.422 4.942 4.527 -0.011 0.000 0.353 426 F C 1.231 176.897 175.800 -0.223 0.000 1.101 426 F CA 0.683 58.538 58.000 -0.241 0.000 1.226 426 F CB 0.705 39.419 39.000 -0.477 0.000 1.140 426 F HN 0.167 nan 8.300 nan 0.000 0.557 427 K N 5.314 125.639 120.400 -0.124 0.000 2.530 427 K HA 0.367 4.680 4.320 -0.011 0.000 0.230 427 K C -2.604 173.945 176.600 -0.084 0.000 1.002 427 K CA -1.682 54.548 56.287 -0.094 0.000 1.014 427 K CB 0.376 32.827 32.500 -0.082 0.000 1.286 427 K HN 0.305 nan 8.250 nan 0.000 0.480 428 P HA -0.187 nan 4.420 nan 0.000 0.215 428 P C 1.984 179.327 177.300 0.072 0.000 1.153 428 P CA 2.200 65.290 63.100 -0.017 0.000 0.853 428 P CB 0.353 32.023 31.700 -0.049 0.000 0.788 429 S N 0.048 115.772 115.700 0.039 0.000 2.370 429 S HA -0.290 4.174 4.470 -0.011 0.000 0.226 429 S C 2.179 176.794 174.600 0.026 0.000 1.033 429 S CA 1.696 59.922 58.200 0.043 0.000 1.011 429 S CB -1.277 61.938 63.200 0.025 0.000 0.852 429 S HN 0.199 nan 8.310 nan 0.000 0.457 430 Q N -0.296 119.502 119.800 -0.003 0.000 2.084 430 Q HA -0.134 4.200 4.340 -0.011 0.000 0.202 430 Q C 2.122 178.114 176.000 -0.013 0.000 0.978 430 Q CA 1.689 57.479 55.803 -0.021 0.000 0.844 430 Q CB -0.234 28.474 28.738 -0.050 0.000 0.898 430 Q HN 0.603 nan 8.270 nan 0.000 0.426 431 L N 0.771 121.992 121.223 -0.003 0.000 1.994 431 L HA -0.139 4.195 4.340 -0.011 0.000 0.208 431 L C 2.156 179.075 176.870 0.082 0.000 1.071 431 L CA 1.610 56.465 54.840 0.025 0.000 0.745 431 L CB -0.581 41.505 42.059 0.045 0.000 0.892 431 L HN 0.311 nan 8.230 nan 0.000 0.431 432 I N 0.159 120.807 120.570 0.129 0.000 2.163 432 I HA -0.349 3.814 4.170 -0.011 0.000 0.243 432 I C 2.879 179.028 176.117 0.053 0.000 1.085 432 I CA 2.060 63.443 61.300 0.137 0.000 1.347 432 I CB -0.808 37.282 38.000 0.150 0.000 1.044 432 I HN 0.365 nan 8.210 nan 0.000 0.408 433 K N 0.055 120.472 120.400 0.029 0.000 2.057 433 K HA -0.197 4.117 4.320 -0.011 0.000 0.206 433 K C 1.706 178.289 176.600 -0.029 0.000 1.050 433 K CA 2.011 58.296 56.287 -0.003 0.000 0.935 433 K CB -1.001 31.495 32.500 -0.005 0.000 0.715 433 K HN 0.330 nan 8.250 nan 0.000 0.439 434 D N 0.297 120.681 120.400 -0.028 0.000 2.084 434 D HA -0.081 4.553 4.640 -0.011 0.000 0.196 434 D C 1.913 178.157 176.300 -0.093 0.000 0.985 434 D CA 1.021 54.989 54.000 -0.053 0.000 0.826 434 D CB -0.358 40.418 40.800 -0.041 0.000 0.978 434 D HN 0.173 nan 8.370 nan 0.000 0.456 435 L N 1.009 122.193 121.223 -0.064 0.000 2.079 435 L HA -0.140 4.193 4.340 -0.011 0.000 0.210 435 L C 2.199 178.950 176.870 -0.197 0.000 1.081 435 L CA 1.391 56.160 54.840 -0.118 0.000 0.752 435 L CB -0.896 41.179 42.059 0.027 0.000 0.896 435 L HN -0.035 nan 8.230 nan 0.000 0.433 436 A N -0.634 122.119 122.820 -0.112 0.000 1.855 436 A HA -0.191 4.122 4.320 -0.011 0.000 0.215 436 A C 2.602 180.098 177.584 -0.147 0.000 1.191 436 A CA 2.498 54.468 52.037 -0.112 0.000 0.613 436 A CB -0.899 18.065 19.000 -0.060 0.000 0.829 436 A HN 0.366 nan 8.150 nan 0.000 0.442 437 K N -0.145 120.179 120.400 -0.128 0.000 2.063 437 K HA -0.194 4.119 4.320 -0.011 0.000 0.208 437 K C 1.878 178.370 176.600 -0.179 0.000 1.048 437 K CA 2.242 58.457 56.287 -0.121 0.000 0.928 437 K CB -0.785 31.661 32.500 -0.090 0.000 0.713 437 K HN 0.572 nan 8.250 nan 0.000 0.442 438 E N 0.052 120.080 120.200 -0.287 0.000 2.150 438 E HA 0.006 4.349 4.350 -0.011 0.000 0.193 438 E C 1.810 177.990 176.600 -0.699 0.000 0.985 438 E CA 0.880 57.011 56.400 -0.448 0.000 0.814 438 E CB -0.244 29.108 29.700 -0.580 0.000 0.752 438 E HN 0.609 nan 8.360 nan 0.000 0.466 439 I N -0.113 120.049 120.570 -0.681 0.000 2.226 439 I HA -0.296 3.868 4.170 -0.011 0.000 0.245 439 I C 2.821 178.844 176.117 -0.156 0.000 1.100 439 I CA 1.548 62.597 61.300 -0.418 0.000 1.374 439 I CB -0.368 37.496 38.000 -0.227 0.000 1.057 439 I HN 0.161 nan 8.210 nan 0.000 0.413 440 R N 0.770 121.189 120.500 -0.135 0.000 2.081 440 R HA -0.046 4.287 4.340 -0.011 0.000 0.235 440 R C 2.237 178.519 176.300 -0.030 0.000 1.131 440 R CA 1.758 57.820 56.100 -0.063 0.000 0.960 440 R CB -2.056 28.209 30.300 -0.059 0.000 0.856 440 R HN 0.420 nan 8.270 nan 0.000 0.436 441 L N -0.426 120.776 121.223 -0.035 0.000 2.275 441 L HA 0.134 4.468 4.340 -0.011 0.000 0.215 441 L C 2.649 179.571 176.870 0.087 0.000 1.119 441 L CA 2.601 57.462 54.840 0.035 0.000 0.790 441 L CB -1.193 40.905 42.059 0.064 0.000 0.919 441 L HN 0.608 nan 8.230 nan 0.000 0.443 442 S N -1.288 114.457 115.700 0.076 0.000 2.425 442 S HA -0.112 4.351 4.470 -0.011 0.000 0.225 442 S C 1.633 176.285 174.600 0.086 0.000 1.024 442 S CA 0.806 59.086 58.200 0.132 0.000 0.951 442 S CB -0.273 63.121 63.200 0.324 0.000 0.796 442 S HN 0.797 nan 8.310 nan 0.000 0.498 443 E N 1.550 121.787 120.200 0.061 0.000 2.335 443 E HA 0.094 4.438 4.350 -0.011 0.000 0.191 443 E C 0.209 176.828 176.600 0.032 0.000 1.150 443 E CA -0.147 56.279 56.400 0.042 0.000 1.001 443 E CB -0.093 29.625 29.700 0.029 0.000 1.127 443 E HN 0.417 nan 8.360 nan 0.000 0.462 444 N N -1.052 117.671 118.700 0.038 0.000 2.927 444 N HA -0.251 4.482 4.740 -0.011 0.000 0.220 444 N C 0.370 175.894 175.510 0.024 0.000 0.845 444 N CA 1.496 54.565 53.050 0.032 0.000 1.089 444 N CB -1.298 37.204 38.487 0.025 0.000 0.994 444 N HN 0.341 nan 8.380 nan 0.000 0.616 445 A N 0.000 122.830 122.820 0.017 0.000 2.254 445 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 445 A CA 0.000 52.041 52.037 0.008 0.000 0.836 445 A CB 0.000 19.001 19.000 0.002 0.000 0.831 445 A HN 0.000 nan 8.150 nan 0.000 0.486