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 3gfu_1_D DATA FIRST_RESID 10 DATA SEQUENCE HRQKWEWKVG TGLNGFXXVL XDLTNGGTKL TITVTGNKPI LLGRTKEAFA DATA SEQUENCE TPVTGGVDGI PHIAFTDYEG ASVVLRKPXX XXNKNGLAYF VLPMKNAGGT DATA SEQUENCE KVGSVKVNAS YAGVLGRGGV TSADGELLSL FAXXXSSIFY GGLPRGSELS DATA SEQUENCE AGSAAAARTK LFGSLSRDDI LGQIQRVNAN VTSLVDVXXX XXXXXXXXXX DATA SEQUENCE NVVSAAYALG IANGQTIEAT FNQAVTTSTQ WSAPLNVAIT YY 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 10 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 175.318 175.328 -0.016 0.000 0.993 10 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 10 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 11 R N -0.248 120.240 120.500 -0.021 0.000 2.470 11 R HA 0.124 4.465 4.340 0.001 0.000 0.210 11 R C 0.853 177.128 176.300 -0.043 0.000 0.873 11 R CA 0.938 57.020 56.100 -0.029 0.000 1.015 11 R CB 0.589 30.874 30.300 -0.026 0.000 1.348 11 R HN 0.763 nan 8.270 nan 0.000 0.650 12 Q N 0.606 120.386 119.800 -0.034 0.000 2.271 12 Q HA 0.119 4.460 4.340 0.001 0.000 0.273 12 Q C 0.589 176.558 176.000 -0.052 0.000 1.051 12 Q CA 0.676 56.460 55.803 -0.032 0.000 0.901 12 Q CB 1.449 30.185 28.738 -0.003 0.000 1.174 12 Q HN 0.274 nan 8.270 nan 0.000 0.385 13 K N 3.976 124.326 120.400 -0.083 0.000 2.044 13 K HA -0.018 4.303 4.320 0.001 0.000 0.204 13 K C -0.273 176.187 176.600 -0.233 0.000 1.049 13 K CA 1.062 57.217 56.287 -0.220 0.000 0.945 13 K CB -0.081 32.176 32.500 -0.405 0.000 0.724 13 K HN 0.717 nan 8.250 nan 0.000 0.440 14 W N -0.371 120.940 121.300 0.019 0.000 2.647 14 W HA 0.521 5.183 4.660 0.003 0.000 0.353 14 W C -0.093 176.437 176.519 0.018 0.000 1.080 14 W CA -0.718 56.659 57.345 0.054 0.000 1.208 14 W CB 1.690 31.344 29.460 0.325 0.000 1.396 14 W HN 0.263 nan 8.180 nan 0.000 0.573 15 E N 1.728 122.031 120.200 0.171 0.000 2.241 15 E HA 0.314 4.665 4.350 0.001 0.000 0.263 15 E C -1.924 174.600 176.600 -0.128 0.000 0.882 15 E CA -0.615 55.834 56.400 0.082 0.000 0.769 15 E CB 1.081 30.800 29.700 0.031 0.000 1.185 15 E HN 0.469 nan 8.360 nan 0.000 0.415 16 W N 4.174 125.557 121.300 0.138 0.000 2.702 16 W HA 0.444 5.106 4.660 0.003 0.000 0.331 16 W C -0.487 176.061 176.519 0.048 0.000 1.049 16 W CA -0.575 56.808 57.345 0.064 0.000 1.230 16 W CB 1.719 31.166 29.460 -0.020 0.000 1.408 16 W HN 0.374 nan 8.180 nan 0.000 0.492 17 K N 0.508 121.067 120.400 0.265 0.000 2.562 17 K HA 0.702 5.023 4.320 0.001 0.000 0.267 17 K C -1.012 175.686 176.600 0.163 0.000 0.938 17 K CA -1.044 55.348 56.287 0.175 0.000 0.840 17 K CB 1.528 34.102 32.500 0.123 0.000 1.390 17 K HN 0.336 nan 8.250 nan 0.000 0.428 18 V N -0.779 119.210 119.914 0.125 0.000 2.863 18 V HA 0.726 4.847 4.120 0.001 0.000 0.307 18 V C 0.555 176.710 176.094 0.103 0.000 1.061 18 V CA -0.031 62.338 62.300 0.115 0.000 1.024 18 V CB 1.101 32.978 31.823 0.090 0.000 1.049 18 V HN 0.886 nan 8.190 nan 0.000 0.471 19 G N 1.107 109.969 108.800 0.104 0.000 2.572 19 G HA2 0.489 4.450 3.960 0.001 0.000 0.261 19 G HA3 0.489 4.450 3.960 0.001 0.000 0.261 19 G C 0.477 175.423 174.900 0.077 0.000 1.197 19 G CA 0.185 45.343 45.100 0.096 0.000 0.870 19 G HN 1.651 nan 8.290 nan 0.000 0.548 20 T N -2.506 112.084 114.554 0.060 0.000 3.337 20 T HA 0.337 4.688 4.350 0.001 0.000 0.299 20 T C 1.140 175.847 174.700 0.012 0.000 0.998 20 T CA 0.450 62.572 62.100 0.036 0.000 0.948 20 T CB 0.628 69.511 68.868 0.025 0.000 1.170 20 T HN 0.739 nan 8.240 nan 0.000 0.508 21 G N 1.032 109.847 108.800 0.025 0.000 3.453 21 G HA2 0.409 4.370 3.960 0.001 0.000 0.263 21 G HA3 0.409 4.370 3.960 0.001 0.000 0.263 21 G C 0.247 175.118 174.900 -0.049 0.000 1.060 21 G CA -0.357 44.734 45.100 -0.014 0.000 0.793 21 G HN 0.447 nan 8.290 nan 0.000 0.532 22 L N 2.710 123.938 121.223 0.008 0.000 2.583 22 L HA 0.352 4.693 4.340 0.001 0.000 0.239 22 L C 0.131 176.946 176.870 -0.091 0.000 1.347 22 L CA -0.460 54.434 54.840 0.090 0.000 1.246 22 L CB -1.237 40.964 42.059 0.237 0.000 1.496 22 L HN 0.493 nan 8.230 nan 0.000 0.413 23 N N -2.775 115.572 118.700 -0.588 0.000 3.378 23 N HA 0.584 5.325 4.740 0.001 0.000 0.294 23 N C 0.336 175.285 175.510 -0.937 0.000 1.544 23 N CA -0.540 52.107 53.050 -0.671 0.000 0.872 23 N CB 0.294 38.605 38.487 -0.293 0.000 1.670 23 N HN -0.027 nan 8.380 nan 0.000 0.551 24 G N -1.069 107.424 108.800 -0.512 0.000 2.338 24 G HA2 -0.256 3.704 3.960 0.001 0.000 0.296 24 G HA3 -0.256 3.704 3.960 0.001 0.000 0.296 24 G C -0.711 174.005 174.900 -0.306 0.000 1.040 24 G CA 0.369 45.274 45.100 -0.326 0.000 1.004 24 G HN 0.421 nan 8.290 nan 0.000 0.509 32 L N 1.592 122.820 121.223 0.010 0.000 2.485 32 L HA 0.292 4.633 4.340 0.001 0.000 0.275 32 L C 1.194 178.061 176.870 -0.006 0.000 1.207 32 L CA 1.037 55.875 54.840 -0.004 0.000 0.855 32 L CB 0.630 42.663 42.059 -0.044 0.000 1.114 32 L HN 0.124 nan 8.230 nan 0.000 0.485 33 T N -1.322 113.232 114.554 -0.001 0.000 2.778 33 T HA 0.393 4.743 4.350 0.001 0.000 0.293 33 T C -0.184 174.515 174.700 -0.002 0.000 1.144 33 T CA -0.931 61.166 62.100 -0.004 0.000 1.010 33 T CB 1.301 70.166 68.868 -0.005 0.000 1.325 33 T HN 0.565 nan 8.240 nan 0.000 0.515 34 N N 0.319 119.016 118.700 -0.005 0.000 2.708 34 N HA -0.029 4.711 4.740 0.001 0.000 0.255 34 N C 0.723 176.232 175.510 -0.002 0.000 1.046 34 N CA 1.220 54.268 53.050 -0.004 0.000 0.715 34 N CB -1.498 36.987 38.487 -0.002 0.000 0.895 34 N HN 1.724 nan 8.380 nan 0.000 0.545 35 G N -0.962 107.833 108.800 -0.009 0.000 2.273 35 G HA2 0.075 4.036 3.960 0.001 0.000 0.280 35 G HA3 0.075 4.036 3.960 0.001 0.000 0.280 35 G C 1.045 175.933 174.900 -0.021 0.000 1.047 35 G CA 0.846 45.939 45.100 -0.012 0.000 0.869 35 G HN 1.751 nan 8.290 nan 0.000 0.502 36 G N -1.802 106.979 108.800 -0.031 0.000 2.176 36 G HA2 0.004 3.965 3.960 0.001 0.000 0.252 36 G HA3 0.004 3.965 3.960 0.001 0.000 0.252 36 G C 1.092 175.954 174.900 -0.064 0.000 1.024 36 G CA 1.730 46.788 45.100 -0.070 0.000 0.755 36 G HN 2.298 nan 8.290 nan 0.000 0.507 37 T N -4.197 110.370 114.554 0.023 0.000 2.959 37 T HA 0.451 4.802 4.350 0.001 0.000 0.254 37 T C 0.680 175.509 174.700 0.215 0.000 1.003 37 T CA 0.424 62.603 62.100 0.131 0.000 0.950 37 T CB 0.843 69.758 68.868 0.077 0.000 1.090 37 T HN 0.239 nan 8.240 nan 0.000 0.503 38 K N 1.169 121.638 120.400 0.116 0.000 2.316 38 K HA 0.723 5.043 4.320 0.001 0.000 0.251 38 K C -1.735 174.902 176.600 0.062 0.000 0.934 38 K CA -0.797 55.528 56.287 0.062 0.000 0.802 38 K CB 2.729 35.228 32.500 -0.001 0.000 1.171 38 K HN 0.226 nan 8.250 nan 0.000 0.426 39 L N 0.797 122.030 121.223 0.016 0.000 2.516 39 L HA 0.391 4.732 4.340 0.001 0.000 0.267 39 L C -1.294 175.528 176.870 -0.081 0.000 0.957 39 L CA 0.050 54.892 54.840 0.003 0.000 0.860 39 L CB 2.297 44.405 42.059 0.081 0.000 1.265 39 L HN 0.510 nan 8.230 nan 0.000 0.403 40 T N 6.577 121.095 114.554 -0.062 0.000 2.770 40 T HA 0.620 4.970 4.350 0.001 0.000 0.283 40 T C -0.155 174.501 174.700 -0.073 0.000 0.988 40 T CA -0.054 61.995 62.100 -0.085 0.000 0.957 40 T CB 0.585 69.413 68.868 -0.067 0.000 0.930 40 T HN 0.434 nan 8.240 nan 0.000 0.443 41 I N 3.234 123.734 120.570 -0.117 0.000 2.339 41 I HA 0.261 4.432 4.170 0.001 0.000 0.290 41 I C 0.353 176.415 176.117 -0.091 0.000 0.994 41 I CA -0.594 60.631 61.300 -0.125 0.000 1.191 41 I CB 1.492 39.310 38.000 -0.303 0.000 1.343 41 I HN 0.467 nan 8.210 nan 0.000 0.458 42 T N 6.013 120.550 114.554 -0.027 0.000 2.738 42 T HA 0.279 4.630 4.350 0.001 0.000 0.298 42 T C 0.128 174.859 174.700 0.053 0.000 0.962 42 T CA -0.361 61.742 62.100 0.005 0.000 0.972 42 T CB 0.992 69.867 68.868 0.013 0.000 0.928 42 T HN 0.159 nan 8.240 nan 0.000 0.474 43 V N 5.117 125.074 119.914 0.071 0.000 2.614 43 V HA 0.343 4.464 4.120 0.001 0.000 0.291 43 V C 0.980 177.149 176.094 0.126 0.000 1.049 43 V CA -0.474 61.915 62.300 0.150 0.000 1.038 43 V CB 1.062 32.993 31.823 0.179 0.000 0.980 43 V HN 1.045 nan 8.190 nan 0.000 0.481 44 T N 1.636 116.273 114.554 0.138 0.000 2.824 44 T HA 0.765 5.116 4.350 0.001 0.000 0.280 44 T C 0.169 174.923 174.700 0.091 0.000 0.995 44 T CA 0.116 62.272 62.100 0.094 0.000 1.009 44 T CB 1.363 70.277 68.868 0.078 0.000 0.955 44 T HN 1.804 nan 8.240 nan 0.000 0.452 45 G N 2.461 111.298 108.800 0.063 0.000 2.781 45 G HA2 -0.143 3.817 3.960 0.001 0.000 0.683 45 G HA3 -0.143 3.817 3.960 0.001 0.000 0.683 45 G C -0.965 173.980 174.900 0.075 0.000 1.390 45 G CA -1.082 44.048 45.100 0.051 0.000 0.850 45 G HN 0.986 nan 8.290 nan 0.000 0.557 46 N N 1.290 120.017 118.700 0.045 0.000 2.439 46 N HA 0.319 5.060 4.740 0.001 0.000 0.249 46 N C -0.360 175.323 175.510 0.287 0.000 1.003 46 N CA -0.353 52.753 53.050 0.093 0.000 0.942 46 N CB 1.455 39.769 38.487 -0.288 0.000 1.115 46 N HN 0.359 nan 8.380 nan 0.000 0.505 47 K N 2.935 123.577 120.400 0.404 0.000 2.264 47 K HA 0.378 4.699 4.320 0.001 0.000 0.277 47 K C -2.380 174.409 176.600 0.315 0.000 1.067 47 K CA -1.923 54.549 56.287 0.309 0.000 0.900 47 K CB 1.305 33.949 32.500 0.240 0.000 1.124 47 K HN 0.300 nan 8.250 nan 0.000 0.469 48 P HA 0.209 nan 4.420 nan 0.000 0.271 48 P C 0.433 177.777 177.300 0.074 0.000 1.216 48 P CA -0.131 63.048 63.100 0.132 0.000 0.776 48 P CB 0.853 32.665 31.700 0.185 0.000 0.881 49 I N 1.294 121.867 120.570 0.005 0.000 2.947 49 I HA 0.136 4.307 4.170 0.001 0.000 0.263 49 I C 0.619 176.799 176.117 0.106 0.000 1.130 49 I CA 0.633 61.973 61.300 0.067 0.000 1.448 49 I CB 0.206 38.235 38.000 0.047 0.000 1.222 49 I HN 0.180 nan 8.210 nan 0.000 0.453 50 L N 1.081 122.389 121.223 0.142 0.000 2.493 50 L HA 0.589 4.929 4.340 0.001 0.000 0.265 50 L C -1.665 175.407 176.870 0.336 0.000 0.954 50 L CA -0.279 54.715 54.840 0.256 0.000 0.844 50 L CB 1.853 44.112 42.059 0.334 0.000 1.302 50 L HN -0.100 nan 8.230 nan 0.000 0.405 51 L N 4.208 125.609 121.223 0.297 0.000 2.386 51 L HA 0.928 5.269 4.340 0.001 0.000 0.271 51 L C 0.025 176.919 176.870 0.040 0.000 0.993 51 L CA -0.648 54.329 54.840 0.229 0.000 0.819 51 L CB 2.191 44.337 42.059 0.145 0.000 1.294 51 L HN 0.778 nan 8.230 nan 0.000 0.414 52 G N 1.980 110.645 108.800 -0.224 0.000 2.617 52 G HA2 0.807 4.768 3.960 0.001 0.000 0.306 52 G HA3 0.807 4.768 3.960 0.001 0.000 0.306 52 G C -1.453 173.204 174.900 -0.405 0.000 1.360 52 G CA -0.589 43.834 45.100 -1.129 0.000 0.983 52 G HN 0.690 nan 8.290 nan 0.000 0.496 53 R N -0.199 120.126 120.500 -0.292 0.000 2.604 53 R HA 0.656 4.997 4.340 0.001 0.000 0.270 53 R C -0.310 175.976 176.300 -0.023 0.000 1.052 53 R CA -0.846 55.232 56.100 -0.036 0.000 0.902 53 R CB 0.936 31.209 30.300 -0.044 0.000 1.233 53 R HN 0.601 nan 8.270 nan 0.000 0.455 54 T N -0.196 114.230 114.554 -0.214 0.000 2.926 54 T HA 0.162 4.513 4.350 0.001 0.000 0.307 54 T C 0.579 175.181 174.700 -0.164 0.000 1.059 54 T CA -0.596 61.269 62.100 -0.391 0.000 1.122 54 T CB 1.129 69.760 68.868 -0.395 0.000 0.972 54 T HN 0.723 nan 8.240 nan 0.000 0.545 55 K N 0.457 120.776 120.400 -0.136 0.000 2.356 55 K HA 0.159 4.480 4.320 0.001 0.000 0.195 55 K C 0.750 177.317 176.600 -0.056 0.000 1.037 55 K CA 0.262 56.509 56.287 -0.067 0.000 1.014 55 K CB 0.278 32.754 32.500 -0.040 0.000 0.815 55 K HN 0.883 nan 8.250 nan 0.000 0.507 56 E N -0.861 119.301 120.200 -0.064 0.000 2.437 56 E HA 0.594 4.945 4.350 0.001 0.000 0.280 56 E C -1.547 175.036 176.600 -0.028 0.000 1.044 56 E CA -0.912 55.465 56.400 -0.038 0.000 0.826 56 E CB 0.643 30.331 29.700 -0.020 0.000 1.358 56 E HN 0.121 nan 8.360 nan 0.000 0.459 57 A N 0.611 123.409 122.820 -0.036 0.000 2.386 57 A HA 0.735 5.056 4.320 0.001 0.000 0.248 57 A C -0.141 177.453 177.584 0.017 0.000 1.082 57 A CA -0.183 51.810 52.037 -0.073 0.000 0.789 57 A CB -0.405 18.531 19.000 -0.107 0.000 1.025 57 A HN 1.452 nan 8.150 nan 0.000 0.490 58 F N -0.892 119.000 119.950 -0.098 0.000 2.599 58 F HA 0.769 5.297 4.527 0.002 0.000 0.311 58 F C 0.023 175.802 175.800 -0.036 0.000 1.076 58 F CA -1.017 56.941 58.000 -0.071 0.000 0.937 58 F CB 1.236 40.182 39.000 -0.090 0.000 1.282 58 F HN 0.688 nan 8.300 nan 0.000 0.460 59 A N 1.710 124.618 122.820 0.146 0.000 2.363 59 A HA 0.637 4.958 4.320 0.001 0.000 0.270 59 A C -0.122 177.565 177.584 0.173 0.000 1.121 59 A CA 0.117 52.194 52.037 0.066 0.000 0.800 59 A CB 0.452 19.489 19.000 0.063 0.000 1.052 59 A HN 1.113 nan 8.150 nan 0.000 0.493 60 T N 2.480 117.080 114.554 0.076 0.000 3.097 60 T HA 0.546 4.897 4.350 0.001 0.000 0.332 60 T C -2.258 172.485 174.700 0.072 0.000 1.269 60 T CA -0.869 61.317 62.100 0.143 0.000 1.076 60 T CB 1.720 70.732 68.868 0.240 0.000 1.209 60 T HN 0.369 nan 8.240 nan 0.000 0.474 61 P HA 0.069 nan 4.420 nan 0.000 0.220 61 P C 0.557 177.886 177.300 0.048 0.000 1.148 61 P CA 0.846 63.977 63.100 0.052 0.000 0.803 61 P CB -0.073 31.659 31.700 0.053 0.000 0.782 62 V N -5.014 114.940 119.914 0.066 0.000 3.078 62 V HA 0.649 4.770 4.120 0.001 0.000 0.311 62 V C -0.690 175.451 176.094 0.079 0.000 1.138 62 V CA -0.753 61.584 62.300 0.062 0.000 1.007 62 V CB 1.714 33.573 31.823 0.059 0.000 1.045 62 V HN -0.275 nan 8.190 nan 0.000 0.432 63 T N 2.350 116.949 114.554 0.074 0.000 2.795 63 T HA 0.661 5.011 4.350 0.001 0.000 0.282 63 T C 0.849 175.624 174.700 0.124 0.000 0.980 63 T CA 0.805 62.962 62.100 0.096 0.000 1.012 63 T CB 0.730 69.644 68.868 0.077 0.000 0.936 63 T HN 2.283 nan 8.240 nan 0.000 0.457 64 G N 2.626 111.531 108.800 0.175 0.000 2.137 64 G HA2 -0.130 3.831 3.960 0.001 0.000 0.237 64 G HA3 -0.130 3.831 3.960 0.001 0.000 0.237 64 G C 0.458 175.416 174.900 0.097 0.000 1.002 64 G CA -0.245 44.960 45.100 0.175 0.000 0.702 64 G HN 1.092 nan 8.290 nan 0.000 0.515 65 G N -1.511 107.370 108.800 0.134 0.000 2.588 65 G HA2 0.537 4.498 3.960 0.001 0.000 0.281 65 G HA3 0.537 4.498 3.960 0.001 0.000 0.281 65 G C 1.282 176.256 174.900 0.123 0.000 1.236 65 G CA 0.450 45.608 45.100 0.097 0.000 0.969 65 G HN 1.065 nan 8.290 nan 0.000 0.504 66 V N 0.021 119.988 119.914 0.089 0.000 2.867 66 V HA -0.082 4.039 4.120 0.001 0.000 0.260 66 V C 2.040 178.285 176.094 0.252 0.000 1.099 66 V CA 2.510 64.896 62.300 0.143 0.000 1.122 66 V CB -0.643 31.240 31.823 0.100 0.000 0.708 66 V HN 0.783 nan 8.190 nan 0.000 0.490 67 D N -0.583 119.970 120.400 0.255 0.000 2.349 67 D HA 0.140 4.781 4.640 0.001 0.000 0.224 67 D C 1.292 177.888 176.300 0.494 0.000 1.029 67 D CA 0.856 55.036 54.000 0.300 0.000 0.879 67 D CB -0.180 40.759 40.800 0.232 0.000 0.906 67 D HN 0.449 nan 8.370 nan 0.000 0.528 68 G N 0.940 110.040 108.800 0.501 0.000 3.229 68 G HA2 0.389 4.350 3.960 0.001 0.000 0.165 68 G HA3 0.389 4.350 3.960 0.001 0.000 0.165 68 G C 0.691 175.949 174.900 0.597 0.000 1.753 68 G CA 0.135 45.629 45.100 0.657 0.000 1.054 68 G HN 0.374 nan 8.290 nan 0.000 0.544 69 I N 2.540 123.376 120.570 0.444 0.000 2.742 69 I HA 0.383 4.554 4.170 0.001 0.000 0.287 69 I C -1.058 175.089 176.117 0.050 0.000 1.186 69 I CA -1.354 60.074 61.300 0.212 0.000 1.417 69 I CB -0.497 nan 38.000 nan 0.000 1.377 69 I HN 0.392 nan 8.210 nan 0.000 0.556 70 P HA 0.190 nan 4.420 nan 0.000 0.279 70 P C -0.718 176.247 177.300 -0.557 0.000 1.282 70 P CA -0.134 62.697 63.100 -0.448 0.000 0.788 70 P CB 0.481 31.556 31.700 -1.042 0.000 1.139 71 H N -0.001 118.470 119.070 -0.998 0.000 2.722 71 H HA 0.408 4.964 4.556 0.000 0.000 0.328 71 H C -0.617 174.206 175.328 -0.842 0.000 1.067 71 H CA 0.255 55.615 56.048 -1.148 0.000 1.447 71 H CB -0.638 28.151 29.762 -1.621 0.000 1.469 71 H HN 0.175 nan 8.280 nan 0.000 0.544 72 I N 4.526 124.470 120.570 -1.043 0.000 2.466 72 I HA 0.534 4.705 4.170 0.001 0.000 0.289 72 I C -0.668 174.775 176.117 -1.122 0.000 1.026 72 I CA -0.787 59.863 61.300 -1.084 0.000 1.078 72 I CB 1.750 39.203 38.000 -0.911 0.000 1.249 72 I HN 0.745 nan 8.210 nan 0.000 0.429 73 A N 6.054 128.212 122.820 -1.104 0.000 2.386 73 A HA 0.871 5.192 4.320 0.001 0.000 0.311 73 A C -1.375 175.710 177.584 -0.831 0.000 1.068 73 A CA -0.365 51.170 52.037 -0.836 0.000 0.743 73 A CB 0.954 19.637 19.000 -0.530 0.000 1.258 73 A HN 0.475 nan 8.150 nan 0.000 0.429 74 F N 1.181 121.002 119.950 -0.214 0.000 2.436 74 F HA 0.658 5.185 4.527 0.000 0.000 0.340 74 F C 0.986 176.708 175.800 -0.130 0.000 1.113 74 F CA -0.103 57.784 58.000 -0.189 0.000 1.022 74 F CB 2.395 41.259 39.000 -0.228 0.000 1.128 74 F HN 0.648 nan 8.300 nan 0.000 0.466 75 T N -1.432 113.168 114.554 0.075 0.000 2.887 75 T HA 0.663 5.014 4.350 0.001 0.000 0.292 75 T C -0.946 173.789 174.700 0.059 0.000 1.087 75 T CA -0.979 61.145 62.100 0.039 0.000 1.009 75 T CB 2.184 71.049 68.868 -0.006 0.000 1.203 75 T HN 0.458 nan 8.240 nan 0.000 0.518 76 D N -0.616 119.805 120.400 0.036 0.000 2.549 76 D HA 0.200 4.841 4.640 0.001 0.000 0.270 76 D C 1.079 177.408 176.300 0.049 0.000 1.181 76 D CA -1.117 52.917 54.000 0.056 0.000 1.070 76 D CB 0.046 40.849 40.800 0.005 0.000 1.154 76 D HN 0.735 nan 8.370 nan 0.000 0.602 77 Y N -2.343 117.992 120.300 0.058 0.000 2.639 77 Y HA 0.117 4.668 4.550 0.002 0.000 0.297 77 Y C 1.305 177.227 175.900 0.037 0.000 1.151 77 Y CA 0.552 58.681 58.100 0.048 0.000 1.335 77 Y CB -0.212 38.283 38.460 0.059 0.000 0.994 77 Y HN 0.171 nan 8.280 nan 0.000 0.548 78 E N 0.026 120.000 120.200 -0.376 0.000 2.476 78 E HA 0.275 4.626 4.350 0.001 0.000 0.199 78 E C 1.732 178.261 176.600 -0.119 0.000 1.021 78 E CA 0.440 56.664 56.400 -0.293 0.000 0.907 78 E CB 0.326 29.764 29.700 -0.436 0.000 0.974 78 E HN 0.842 nan 8.360 nan 0.000 0.489 79 G N 0.540 109.293 108.800 -0.078 0.000 2.176 79 G HA2 -0.243 3.717 3.960 0.001 0.000 0.253 79 G HA3 -0.243 3.717 3.960 0.001 0.000 0.253 79 G C 0.483 175.358 174.900 -0.043 0.000 0.979 79 G CA 0.087 45.163 45.100 -0.039 0.000 0.641 79 G HN 0.849 nan 8.290 nan 0.000 0.530 80 A N 0.223 123.007 122.820 -0.061 0.000 2.371 80 A HA 0.735 5.056 4.320 0.001 0.000 0.257 80 A C 1.034 178.607 177.584 -0.019 0.000 1.089 80 A CA 1.041 53.052 52.037 -0.043 0.000 0.794 80 A CB 0.606 19.573 19.000 -0.056 0.000 1.029 80 A HN 1.646 nan 8.150 nan 0.000 0.488 81 S N 0.334 116.029 115.700 -0.009 0.000 2.558 81 S HA 0.279 4.749 4.470 0.001 0.000 0.293 81 S C -0.192 174.426 174.600 0.030 0.000 1.292 81 S CA -0.063 58.143 58.200 0.009 0.000 1.063 81 S CB -0.254 62.951 63.200 0.008 0.000 0.831 81 S HN 0.767 nan 8.310 nan 0.000 0.499 82 V N 6.403 126.354 119.914 0.061 0.000 2.483 82 V HA 0.454 4.575 4.120 0.001 0.000 0.297 82 V C -0.394 175.752 176.094 0.086 0.000 1.027 82 V CA -0.697 61.646 62.300 0.072 0.000 0.855 82 V CB 1.815 33.680 31.823 0.069 0.000 0.995 82 V HN 0.718 nan 8.190 nan 0.000 0.424 83 V N 6.040 125.981 119.914 0.045 0.000 2.459 83 V HA 0.449 4.570 4.120 0.001 0.000 0.295 83 V C 0.045 176.110 176.094 -0.048 0.000 1.029 83 V CA -0.670 61.646 62.300 0.026 0.000 0.874 83 V CB 1.954 33.780 31.823 0.005 0.000 0.985 83 V HN 0.647 nan 8.190 nan 0.000 0.438 84 L N 6.007 127.184 121.223 -0.077 0.000 2.410 84 L HA 0.422 4.763 4.340 0.001 0.000 0.273 84 L C 0.502 177.259 176.870 -0.188 0.000 1.144 84 L CA 0.168 54.919 54.840 -0.148 0.000 0.863 84 L CB 0.239 42.198 42.059 -0.166 0.000 1.140 84 L HN 0.580 nan 8.230 nan 0.000 0.463 85 R N 1.746 122.029 120.500 -0.362 0.000 2.778 85 R HA 0.439 4.780 4.340 0.001 0.000 0.277 85 R C -0.773 175.311 176.300 -0.360 0.000 0.977 85 R CA -1.010 54.829 56.100 -0.434 0.000 0.950 85 R CB 2.249 32.129 30.300 -0.699 0.000 1.165 85 R HN 0.279 nan 8.270 nan 0.000 0.474 86 K N 1.755 122.082 120.400 -0.121 0.000 2.174 86 K HA 0.332 4.653 4.320 0.001 0.000 0.275 86 K C -2.039 174.672 176.600 0.186 0.000 1.015 86 K CA -1.367 54.949 56.287 0.048 0.000 0.933 86 K CB 0.651 33.194 32.500 0.073 0.000 1.025 86 K HN 0.510 nan 8.250 nan 0.000 0.463 93 K N 1.953 122.360 120.400 0.011 0.000 2.598 93 K HA 0.492 4.813 4.320 0.001 0.000 0.226 93 K C 0.140 176.727 176.600 -0.023 0.000 1.156 93 K CA 0.263 56.553 56.287 0.005 0.000 1.122 93 K CB -0.774 31.732 32.500 0.009 0.000 1.739 93 K HN 0.796 nan 8.250 nan 0.000 0.472 94 N N -0.335 118.343 118.700 -0.036 0.000 2.220 94 N HA 0.137 4.878 4.740 0.001 0.000 0.195 94 N C 1.171 176.589 175.510 -0.153 0.000 1.123 94 N CA 0.453 53.465 53.050 -0.063 0.000 0.874 94 N CB 0.474 38.944 38.487 -0.028 0.000 0.995 94 N HN 0.685 nan 8.380 nan 0.000 0.498 95 G N 0.535 109.182 108.800 -0.255 0.000 2.249 95 G HA2 -0.264 3.696 3.960 0.001 0.000 0.273 95 G HA3 -0.264 3.696 3.960 0.001 0.000 0.273 95 G C -0.469 174.095 174.900 -0.561 0.000 1.036 95 G CA 0.425 45.089 45.100 -0.726 0.000 0.824 95 G HN 0.348 nan 8.290 nan 0.000 0.504 96 L N -0.557 120.587 121.223 -0.132 0.000 2.379 96 L HA 0.813 5.154 4.340 0.001 0.000 0.269 96 L C 0.667 177.673 176.870 0.226 0.000 1.084 96 L CA -0.154 54.719 54.840 0.056 0.000 0.802 96 L CB 1.634 43.734 42.059 0.068 0.000 1.175 96 L HN 0.454 nan 8.230 nan 0.000 0.448 97 A N 1.565 124.539 122.820 0.257 0.000 2.568 97 A HA 0.851 5.172 4.320 0.001 0.000 0.291 97 A C -1.858 175.872 177.584 0.243 0.000 1.159 97 A CA -0.432 51.741 52.037 0.227 0.000 0.679 97 A CB 1.834 20.965 19.000 0.218 0.000 1.285 97 A HN 0.690 nan 8.150 nan 0.000 0.428 98 Y N -2.143 118.230 120.300 0.120 0.000 2.638 98 Y HA 0.831 5.381 4.550 0.001 0.000 0.335 98 Y C -1.143 174.842 175.900 0.142 0.000 1.155 98 Y CA -1.962 56.169 58.100 0.052 0.000 1.046 98 Y CB 0.861 39.298 38.460 -0.039 0.000 1.303 98 Y HN 1.345 nan 8.280 nan 0.000 0.460 99 F N -0.723 119.304 119.950 0.127 0.000 2.662 99 F HA 0.879 5.407 4.527 0.000 0.000 0.312 99 F C -2.174 173.692 175.800 0.109 0.000 1.113 99 F CA -1.600 56.405 58.000 0.008 0.000 0.951 99 F CB 1.458 40.377 39.000 -0.136 0.000 1.344 99 F HN 0.431 nan 8.300 nan 0.000 0.462 100 V N 2.780 122.831 119.914 0.228 0.000 2.604 100 V HA 0.646 4.767 4.120 0.001 0.000 0.305 100 V C -0.535 175.647 176.094 0.147 0.000 1.043 100 V CA -0.744 61.618 62.300 0.104 0.000 0.888 100 V CB 1.774 33.651 31.823 0.091 0.000 0.995 100 V HN 0.756 nan 8.190 nan 0.000 0.429 101 L N 5.293 126.573 121.223 0.095 0.000 2.370 101 L HA 0.613 4.954 4.340 0.001 0.000 0.266 101 L C -2.695 174.227 176.870 0.086 0.000 1.002 101 L CA -1.987 52.933 54.840 0.135 0.000 0.818 101 L CB 2.894 45.082 42.059 0.215 0.000 1.325 101 L HN 0.415 nan 8.230 nan 0.000 0.418 102 P HA 0.265 nan 4.420 nan 0.000 0.274 102 P C -1.176 176.299 177.300 0.293 0.000 1.231 102 P CA -0.433 62.746 63.100 0.131 0.000 0.790 102 P CB 0.742 32.473 31.700 0.053 0.000 0.951 103 M N 0.589 120.323 119.600 0.224 0.000 2.602 103 M HA 0.715 5.196 4.480 0.001 0.000 0.312 103 M C -0.622 175.806 176.300 0.214 0.000 1.181 103 M CA -0.785 54.652 55.300 0.229 0.000 0.910 103 M CB 2.915 35.573 32.600 0.096 0.000 1.723 103 M HN 0.191 nan 8.290 nan 0.000 0.459 104 K N 0.463 120.927 120.400 0.106 0.000 2.443 104 K HA 0.620 4.941 4.320 0.001 0.000 0.251 104 K C -1.281 175.382 176.600 0.106 0.000 0.972 104 K CA -0.965 55.340 56.287 0.030 0.000 0.833 104 K CB 1.451 33.779 32.500 -0.287 0.000 1.317 104 K HN 0.823 nan 8.250 nan 0.000 0.441 105 N N 0.461 119.226 118.700 0.107 0.000 2.418 105 N HA 0.201 4.942 4.740 0.001 0.000 0.283 105 N C 0.940 176.479 175.510 0.047 0.000 1.267 105 N CA -0.090 53.033 53.050 0.121 0.000 0.975 105 N CB 0.032 38.591 38.487 0.119 0.000 1.167 105 N HN 0.677 nan 8.380 nan 0.000 0.581 106 A N -0.808 122.038 122.820 0.043 0.000 1.940 106 A HA -0.016 4.305 4.320 0.001 0.000 0.219 106 A C 1.994 179.581 177.584 0.005 0.000 1.176 106 A CA 1.928 53.972 52.037 0.011 0.000 0.631 106 A CB -1.738 17.268 19.000 0.010 0.000 0.814 106 A HN 0.814 nan 8.150 nan 0.000 0.446 107 G N -1.943 106.867 108.800 0.017 0.000 2.509 107 G HA2 0.265 4.225 3.960 0.001 0.000 0.218 107 G HA3 0.265 4.225 3.960 0.001 0.000 0.218 107 G C 1.272 176.178 174.900 0.009 0.000 1.124 107 G CA 0.904 46.013 45.100 0.015 0.000 0.776 107 G HN 1.743 nan 8.290 nan 0.000 0.547 108 G N -1.608 107.190 108.800 -0.003 0.000 2.176 108 G HA2 -0.230 3.731 3.960 0.001 0.000 0.232 108 G HA3 -0.230 3.731 3.960 0.001 0.000 0.232 108 G C 0.333 175.246 174.900 0.021 0.000 0.986 108 G CA 0.297 45.386 45.100 -0.019 0.000 0.643 108 G HN 0.644 nan 8.290 nan 0.000 0.522 109 T N 1.101 115.682 114.554 0.045 0.000 2.869 109 T HA 0.433 4.783 4.350 0.001 0.000 0.295 109 T C 0.492 175.260 174.700 0.113 0.000 0.987 109 T CA 0.050 62.197 62.100 0.079 0.000 1.109 109 T CB 1.729 70.640 68.868 0.071 0.000 0.932 109 T HN 0.459 nan 8.240 nan 0.000 0.518 110 K N 2.440 122.935 120.400 0.158 0.000 2.436 110 K HA 0.141 4.462 4.320 0.001 0.000 0.282 110 K C 0.911 177.598 176.600 0.145 0.000 1.044 110 K CA -0.190 56.215 56.287 0.197 0.000 1.028 110 K CB 0.191 32.810 32.500 0.199 0.000 0.919 110 K HN 0.515 nan 8.250 nan 0.000 0.474 111 V N 0.861 120.867 119.914 0.154 0.000 3.528 111 V HA 0.486 4.607 4.120 0.001 0.000 0.294 111 V C 0.600 176.760 176.094 0.109 0.000 1.404 111 V CA 0.533 62.935 62.300 0.169 0.000 1.065 111 V CB -0.169 31.821 31.823 0.279 0.000 0.904 111 V HN 0.954 nan 8.190 nan 0.000 0.435 112 G N 0.649 109.459 108.800 0.016 0.000 2.441 112 G HA2 0.438 4.399 3.960 0.001 0.000 0.222 112 G HA3 0.438 4.399 3.960 0.001 0.000 0.222 112 G C -0.723 174.104 174.900 -0.122 0.000 1.254 112 G CA 0.215 45.257 45.100 -0.096 0.000 0.959 112 G HN 1.338 nan 8.290 nan 0.000 0.474 113 S N -2.018 113.549 115.700 -0.222 0.000 2.618 113 S HA 0.814 5.285 4.470 0.001 0.000 0.277 113 S C -1.493 172.931 174.600 -0.293 0.000 1.138 113 S CA -0.211 57.884 58.200 -0.175 0.000 0.844 113 S CB 1.876 65.018 63.200 -0.097 0.000 1.127 113 S HN 1.970 nan 8.310 nan 0.000 0.474 114 V N 1.065 120.845 119.914 -0.224 0.000 2.604 114 V HA 0.676 4.797 4.120 0.001 0.000 0.305 114 V C -0.804 175.161 176.094 -0.214 0.000 1.043 114 V CA -0.755 61.374 62.300 -0.285 0.000 0.888 114 V CB 1.658 33.308 31.823 -0.288 0.000 0.995 114 V HN 1.048 nan 8.190 nan 0.000 0.429 115 K N 5.429 125.683 120.400 -0.244 0.000 2.240 115 K HA 0.637 4.958 4.320 0.001 0.000 0.271 115 K C -1.460 174.960 176.600 -0.301 0.000 1.018 115 K CA -0.519 55.629 56.287 -0.232 0.000 0.874 115 K CB 1.582 33.945 32.500 -0.228 0.000 1.098 115 K HN 0.546 nan 8.250 nan 0.000 0.458 116 V N 5.068 124.698 119.914 -0.473 0.000 2.333 116 V HA 0.174 4.294 4.120 0.001 0.000 0.274 116 V C -0.176 175.702 176.094 -0.359 0.000 1.028 116 V CA -1.047 60.908 62.300 -0.573 0.000 0.851 116 V CB 1.002 32.122 31.823 -1.171 0.000 1.000 116 V HN 0.782 nan 8.190 nan 0.000 0.456 117 N N 3.823 122.434 118.700 -0.149 0.000 2.458 117 N HA 0.636 5.377 4.740 0.001 0.000 0.270 117 N C -0.077 175.463 175.510 0.049 0.000 1.102 117 N CA 0.140 53.188 53.050 -0.003 0.000 0.967 117 N CB 2.085 40.565 38.487 -0.012 0.000 1.078 117 N HN 0.854 nan 8.380 nan 0.000 0.471 118 A N 1.375 124.273 122.820 0.130 0.000 2.530 118 A HA 0.792 5.113 4.320 0.001 0.000 0.288 118 A C -0.759 176.925 177.584 0.168 0.000 1.172 118 A CA -0.577 51.558 52.037 0.163 0.000 0.733 118 A CB 1.232 20.375 19.000 0.239 0.000 1.320 118 A HN 0.470 nan 8.150 nan 0.000 0.419 119 S N -0.444 115.347 115.700 0.151 0.000 2.526 119 S HA 0.761 5.232 4.470 0.001 0.000 0.293 119 S C -1.312 173.341 174.600 0.088 0.000 1.092 119 S CA -0.365 57.912 58.200 0.128 0.000 0.980 119 S CB 1.249 64.579 63.200 0.217 0.000 1.048 119 S HN 1.044 nan 8.310 nan 0.000 0.483 120 Y N -0.682 119.616 120.300 -0.002 0.000 2.581 120 Y HA 0.930 5.481 4.550 0.002 0.000 0.345 120 Y C -0.833 175.036 175.900 -0.052 0.000 1.036 120 Y CA -1.408 56.638 58.100 -0.090 0.000 1.042 120 Y CB 0.969 39.347 38.460 -0.136 0.000 1.289 120 Y HN 0.857 nan 8.280 nan 0.000 0.471 121 A N 1.015 123.862 122.820 0.045 0.000 2.594 121 A HA 0.854 5.175 4.320 0.001 0.000 0.295 121 A C -0.960 176.618 177.584 -0.010 0.000 1.071 121 A CA -0.383 51.670 52.037 0.027 0.000 0.685 121 A CB 1.288 20.280 19.000 -0.012 0.000 1.285 121 A HN 1.663 nan 8.150 nan 0.000 0.405 122 G N -0.719 108.080 108.800 -0.002 0.000 2.524 122 G HA2 0.723 4.684 3.960 0.001 0.000 0.310 122 G HA3 0.723 4.684 3.960 0.001 0.000 0.310 122 G C -1.506 173.382 174.900 -0.021 0.000 1.279 122 G CA -0.443 44.651 45.100 -0.011 0.000 0.974 122 G HN 1.784 nan 8.290 nan 0.000 0.484 123 V N 2.163 122.094 119.914 0.029 0.000 2.971 123 V HA 0.831 4.952 4.120 0.001 0.000 0.309 123 V C -1.513 174.607 176.094 0.043 0.000 1.130 123 V CA -0.949 61.361 62.300 0.017 0.000 0.964 123 V CB 2.041 33.878 31.823 0.024 0.000 1.029 123 V HN 0.852 nan 8.190 nan 0.000 0.427 124 L N 5.195 126.432 121.223 0.023 0.000 2.409 124 L HA 0.949 5.290 4.340 0.001 0.000 0.272 124 L C 0.121 176.992 176.870 0.001 0.000 0.980 124 L CA -0.020 54.837 54.840 0.029 0.000 0.826 124 L CB 1.678 43.763 42.059 0.044 0.000 1.268 124 L HN 0.840 nan 8.230 nan 0.000 0.407 125 G N 3.584 112.371 108.800 -0.021 0.000 2.389 125 G HA2 0.632 4.593 3.960 0.001 0.000 0.317 125 G HA3 0.632 4.593 3.960 0.001 0.000 0.317 125 G C -1.352 173.511 174.900 -0.062 0.000 1.137 125 G CA -0.572 44.507 45.100 -0.036 0.000 0.870 125 G HN 0.697 nan 8.290 nan 0.000 0.496 126 R N 0.580 121.049 120.500 -0.051 0.000 2.564 126 R HA 0.629 4.970 4.340 0.001 0.000 0.284 126 R C -0.625 175.646 176.300 -0.049 0.000 1.031 126 R CA -0.487 55.577 56.100 -0.061 0.000 0.904 126 R CB 2.031 32.309 30.300 -0.037 0.000 1.199 126 R HN 0.891 nan 8.270 nan 0.000 0.443 127 G N 0.896 109.662 108.800 -0.058 0.000 2.742 127 G HA2 0.575 4.536 3.960 0.001 0.000 0.296 127 G HA3 0.575 4.536 3.960 0.001 0.000 0.296 127 G C -1.275 173.601 174.900 -0.039 0.000 1.436 127 G CA -0.463 44.611 45.100 -0.042 0.000 0.928 127 G HN 0.741 nan 8.290 nan 0.000 0.520 128 G N -1.761 107.023 108.800 -0.027 0.000 3.075 128 G HA2 0.748 4.708 3.960 0.001 0.000 0.253 128 G HA3 0.748 4.708 3.960 0.001 0.000 0.253 128 G C 0.853 175.743 174.900 -0.017 0.000 1.353 128 G CA 0.369 45.457 45.100 -0.021 0.000 1.051 128 G HN 1.537 nan 8.290 nan 0.000 0.553 129 V N -1.158 118.749 119.914 -0.012 0.000 3.406 129 V HA 0.176 4.297 4.120 0.001 0.000 0.263 129 V C 1.992 178.082 176.094 -0.007 0.000 1.172 129 V CA 2.211 64.506 62.300 -0.009 0.000 1.140 129 V CB -0.452 31.367 31.823 -0.006 0.000 0.784 129 V HN 0.577 nan 8.190 nan 0.000 0.467 130 T N -0.994 113.556 114.554 -0.006 0.000 3.023 130 T HA 0.301 4.651 4.350 0.001 0.000 0.253 130 T C 0.631 175.328 174.700 -0.005 0.000 1.038 130 T CA 0.667 62.764 62.100 -0.004 0.000 0.962 130 T CB 0.258 69.124 68.868 -0.003 0.000 1.018 130 T HN 0.443 nan 8.240 nan 0.000 0.521 131 S N 0.862 116.558 115.700 -0.006 0.000 2.500 131 S HA 0.682 5.153 4.470 0.001 0.000 0.301 131 S C 1.272 175.868 174.600 -0.008 0.000 1.092 131 S CA -0.672 57.525 58.200 -0.006 0.000 1.030 131 S CB 1.763 64.960 63.200 -0.005 0.000 1.031 131 S HN 0.269 nan 8.310 nan 0.000 0.483 132 A N 1.478 124.294 122.820 -0.006 0.000 2.015 132 A HA 0.030 4.351 4.320 0.001 0.000 0.219 132 A C 0.328 177.907 177.584 -0.008 0.000 1.163 132 A CA 1.007 53.040 52.037 -0.007 0.000 0.646 132 A CB -0.237 18.760 19.000 -0.006 0.000 0.806 132 A HN 0.689 nan 8.150 nan 0.000 0.448 133 D N -0.053 120.343 120.400 -0.007 0.000 2.313 133 D HA 0.489 5.130 4.640 0.001 0.000 0.239 133 D C 0.533 176.828 176.300 -0.009 0.000 1.142 133 D CA 0.461 54.457 54.000 -0.007 0.000 0.847 133 D CB 1.311 42.109 40.800 -0.004 0.000 1.082 133 D HN 0.254 nan 8.370 nan 0.000 0.480 134 G N 1.687 110.480 108.800 -0.012 0.000 2.568 134 G HA2 0.548 4.509 3.960 0.001 0.000 0.293 134 G HA3 0.548 4.509 3.960 0.001 0.000 0.293 134 G C -0.453 174.441 174.900 -0.010 0.000 1.347 134 G CA -0.534 44.558 45.100 -0.015 0.000 1.039 134 G HN 0.377 nan 8.290 nan 0.000 0.523 135 E N -1.434 118.759 120.200 -0.011 0.000 2.288 135 E HA 0.518 4.869 4.350 0.001 0.000 0.268 135 E C -1.577 175.019 176.600 -0.006 0.000 0.885 135 E CA -0.676 55.721 56.400 -0.005 0.000 0.767 135 E CB 2.818 32.518 29.700 0.001 0.000 1.220 135 E HN 0.210 nan 8.360 nan 0.000 0.427 136 L N 3.005 124.228 121.223 -0.001 0.000 2.356 136 L HA 0.511 4.852 4.340 0.001 0.000 0.277 136 L C -1.780 175.094 176.870 0.006 0.000 0.996 136 L CA -0.368 54.471 54.840 -0.000 0.000 0.822 136 L CB 1.043 43.101 42.059 -0.001 0.000 1.256 136 L HN 0.480 nan 8.230 nan 0.000 0.413 137 L N 3.048 124.276 121.223 0.008 0.000 2.381 137 L HA 0.530 4.871 4.340 0.001 0.000 0.268 137 L C -0.149 176.722 176.870 0.002 0.000 0.997 137 L CA -0.717 54.132 54.840 0.014 0.000 0.818 137 L CB 2.117 44.192 42.059 0.027 0.000 1.310 137 L HN 0.581 nan 8.230 nan 0.000 0.416 138 S N 1.871 117.573 115.700 0.004 0.000 2.513 138 S HA 0.500 4.971 4.470 0.001 0.000 0.276 138 S C -0.363 174.210 174.600 -0.044 0.000 1.254 138 S CA -0.551 57.641 58.200 -0.013 0.000 1.053 138 S CB 0.543 63.745 63.200 0.005 0.000 0.958 138 S HN 0.317 nan 8.310 nan 0.000 0.491 139 L N 5.806 126.932 121.223 -0.161 0.000 2.290 139 L HA 0.562 4.903 4.340 0.001 0.000 0.284 139 L C -0.493 176.250 176.870 -0.211 0.000 1.078 139 L CA -0.461 54.089 54.840 -0.483 0.000 0.815 139 L CB -0.498 40.907 42.059 -1.091 0.000 1.162 139 L HN 0.851 nan 8.230 nan 0.000 0.435 140 F N 1.326 121.395 119.950 0.198 0.000 2.531 140 F HA 0.654 5.182 4.527 0.002 0.000 0.333 140 F C 0.880 176.756 175.800 0.127 0.000 1.292 140 F CA -0.376 57.738 58.000 0.190 0.000 1.184 140 F CB 0.525 39.681 39.000 0.261 0.000 1.426 140 F HN 0.652 nan 8.300 nan 0.000 0.559 146 S N 2.293 117.871 115.700 -0.204 0.000 2.537 146 S HA 0.603 5.074 4.470 0.001 0.000 0.270 146 S C 0.803 174.977 174.600 -0.710 0.000 1.142 146 S CA -0.761 57.174 58.200 -0.441 0.000 0.870 146 S CB 0.910 63.822 63.200 -0.480 0.000 1.112 146 S HN 0.596 nan 8.310 nan 0.000 0.466 147 I N 1.863 122.135 120.570 -0.496 0.000 2.127 147 I HA -0.064 4.107 4.170 0.001 0.000 0.241 147 I C 0.004 175.540 176.117 -0.968 0.000 1.075 147 I CA 1.482 62.373 61.300 -0.682 0.000 1.334 147 I CB -0.013 37.595 38.000 -0.654 0.000 1.040 147 I HN 0.434 nan 8.210 nan 0.000 0.405 148 F N -2.080 117.601 119.950 -0.449 0.000 2.538 148 F HA 0.330 4.858 4.527 0.001 0.000 0.325 148 F C -0.068 175.361 175.800 -0.619 0.000 1.066 148 F CA -0.757 56.993 58.000 -0.416 0.000 0.946 148 F CB 0.890 39.803 39.000 -0.145 0.000 1.199 148 F HN -0.195 nan 8.300 nan 0.000 0.473 149 Y N -0.147 120.178 120.300 0.043 0.000 2.557 149 Y HA 0.337 4.887 4.550 0.001 0.000 0.247 149 Y C 1.395 177.449 175.900 0.256 0.000 1.164 149 Y CA -0.362 57.636 58.100 -0.170 0.000 1.218 149 Y CB 0.357 38.589 38.460 -0.380 0.000 1.210 149 Y HN 0.815 nan 8.280 nan 0.000 0.529 150 G N 0.736 109.687 108.800 0.252 0.000 2.323 150 G HA2 -0.115 3.846 3.960 0.001 0.000 0.292 150 G HA3 -0.115 3.846 3.960 0.001 0.000 0.292 150 G C 1.321 176.311 174.900 0.150 0.000 1.040 150 G CA 0.505 45.667 45.100 0.103 0.000 0.942 150 G HN 1.117 nan 8.290 nan 0.000 0.506 151 G N -2.356 106.481 108.800 0.062 0.000 2.196 151 G HA2 -0.182 3.779 3.960 0.001 0.000 0.268 151 G HA3 -0.182 3.779 3.960 0.001 0.000 0.268 151 G C 0.489 175.512 174.900 0.205 0.000 0.975 151 G CA 0.748 45.908 45.100 0.100 0.000 0.648 151 G HN 1.389 nan 8.290 nan 0.000 0.538 152 L N 2.658 123.996 121.223 0.193 0.000 2.367 152 L HA 0.408 4.749 4.340 0.001 0.000 0.275 152 L C -1.023 175.792 176.870 -0.092 0.000 1.129 152 L CA -2.155 52.669 54.840 -0.027 0.000 0.839 152 L CB 0.320 42.438 42.059 0.099 0.000 1.133 152 L HN 0.043 nan 8.230 nan 0.000 0.453 153 P HA 0.146 nan 4.420 nan 0.000 0.265 153 P C -0.685 176.575 177.300 -0.067 0.000 1.193 153 P CA -0.134 62.879 63.100 -0.145 0.000 0.765 153 P CB 0.228 31.850 31.700 -0.131 0.000 0.823 154 R N 1.429 121.886 120.500 -0.071 0.000 2.265 154 R HA 0.689 5.030 4.340 0.001 0.000 0.328 154 R C 0.448 176.754 176.300 0.010 0.000 0.969 154 R CA 0.051 56.129 56.100 -0.037 0.000 0.832 154 R CB 0.904 31.073 30.300 -0.218 0.000 1.139 154 R HN 0.821 nan 8.270 nan 0.000 0.457 155 G N -1.706 107.142 108.800 0.079 0.000 2.726 155 G HA2 0.689 4.650 3.960 0.001 0.000 0.198 155 G HA3 0.689 4.650 3.960 0.001 0.000 0.198 155 G C 0.754 175.708 174.900 0.091 0.000 1.195 155 G CA 1.189 46.343 45.100 0.090 0.000 0.951 155 G HN 1.935 nan 8.290 nan 0.000 0.532 156 S N -1.124 114.631 115.700 0.092 0.000 1.289 156 S HA -0.134 4.337 4.470 0.001 0.000 0.253 156 S C 0.784 175.450 174.600 0.111 0.000 0.595 156 S CA 1.672 59.952 58.200 0.134 0.000 1.069 156 S CB -2.074 61.252 63.200 0.210 0.000 0.855 156 S HN 1.878 nan 8.310 nan 0.000 0.490 157 E N 3.957 124.255 120.200 0.163 0.000 2.398 157 E HA 0.464 4.815 4.350 0.001 0.000 0.263 157 E C 0.129 176.720 176.600 -0.015 0.000 1.046 157 E CA -0.311 56.124 56.400 0.058 0.000 0.908 157 E CB 0.081 29.904 29.700 0.205 0.000 0.963 157 E HN 0.899 nan 8.360 nan 0.000 0.431 158 L N 2.464 123.632 121.223 -0.092 0.000 2.667 158 L HA -0.193 4.148 4.340 0.001 0.000 0.296 158 L C 1.608 178.474 176.870 -0.007 0.000 1.252 158 L CA 0.754 55.564 54.840 -0.050 0.000 0.891 158 L CB -0.247 41.771 42.059 -0.069 0.000 1.141 158 L HN 0.737 nan 8.230 nan 0.000 0.501 159 S N 0.754 116.456 115.700 0.003 0.000 2.470 159 S HA 0.225 4.696 4.470 0.001 0.000 0.222 159 S C 0.737 175.346 174.600 0.015 0.000 1.024 159 S CA 0.089 58.300 58.200 0.018 0.000 0.931 159 S CB 0.267 63.479 63.200 0.021 0.000 0.791 159 S HN 0.692 nan 8.310 nan 0.000 0.513 160 A N 1.286 124.109 122.820 0.005 0.000 2.301 160 A HA 0.724 5.044 4.320 0.001 0.000 0.298 160 A C 1.396 178.982 177.584 0.002 0.000 1.185 160 A CA -0.235 51.805 52.037 0.005 0.000 0.830 160 A CB 0.455 19.456 19.000 0.001 0.000 1.112 160 A HN 0.284 nan 8.150 nan 0.000 0.508 161 G N 1.249 110.052 108.800 0.005 0.000 2.446 161 G HA2 -0.190 3.771 3.960 0.001 0.000 0.217 161 G HA3 -0.190 3.771 3.960 0.001 0.000 0.217 161 G C 1.659 176.559 174.900 0.001 0.000 1.168 161 G CA 1.474 46.576 45.100 0.003 0.000 0.771 161 G HN 0.677 nan 8.290 nan 0.000 0.551 162 S N 1.057 116.757 115.700 0.000 0.000 2.359 162 S HA -0.103 4.368 4.470 0.001 0.000 0.224 162 S C 2.811 177.409 174.600 -0.003 0.000 1.035 162 S CA 1.430 59.629 58.200 -0.001 0.000 1.018 162 S CB -0.509 62.690 63.200 -0.002 0.000 0.876 162 S HN 0.624 nan 8.310 nan 0.000 0.448 163 A N 1.287 124.103 122.820 -0.006 0.000 1.933 163 A HA 0.074 4.394 4.320 0.001 0.000 0.218 163 A C 2.311 179.890 177.584 -0.009 0.000 1.175 163 A CA 1.789 53.819 52.037 -0.010 0.000 0.628 163 A CB -0.959 18.033 19.000 -0.015 0.000 0.814 163 A HN 0.532 nan 8.150 nan 0.000 0.444 164 A N -0.342 122.474 122.820 -0.007 0.000 1.897 164 A HA 0.269 4.590 4.320 0.001 0.000 0.215 164 A C 2.470 180.062 177.584 0.014 0.000 1.181 164 A CA 1.739 53.773 52.037 -0.004 0.000 0.620 164 A CB -0.896 18.100 19.000 -0.007 0.000 0.821 164 A HN 1.003 nan 8.150 nan 0.000 0.443 165 A N -0.063 122.765 122.820 0.013 0.000 1.930 165 A HA 0.205 4.526 4.320 0.001 0.000 0.217 165 A C 2.450 180.046 177.584 0.020 0.000 1.175 165 A CA 1.851 53.900 52.037 0.021 0.000 0.627 165 A CB -0.886 18.122 19.000 0.012 0.000 0.815 165 A HN 0.984 nan 8.150 nan 0.000 0.443 166 A N -0.063 122.761 122.820 0.008 0.000 1.902 166 A HA -0.176 4.145 4.320 0.001 0.000 0.217 166 A C 2.238 179.823 177.584 0.001 0.000 1.181 166 A CA 1.809 53.845 52.037 -0.002 0.000 0.623 166 A CB -0.457 18.536 19.000 -0.012 0.000 0.818 166 A HN 0.578 nan 8.150 nan 0.000 0.443 167 R N -0.228 120.284 120.500 0.019 0.000 2.090 167 R HA -0.114 4.226 4.340 0.001 0.000 0.228 167 R C 2.314 178.704 176.300 0.150 0.000 1.110 167 R CA 2.108 58.245 56.100 0.061 0.000 0.973 167 R CB -0.603 29.747 30.300 0.083 0.000 0.869 167 R HN 0.633 nan 8.270 nan 0.000 0.440 168 T N -0.724 113.903 114.554 0.122 0.000 2.746 168 T HA -0.145 4.205 4.350 0.001 0.000 0.267 168 T C 1.818 176.601 174.700 0.138 0.000 1.039 168 T CA 1.390 63.582 62.100 0.153 0.000 1.142 168 T CB -0.224 68.710 68.868 0.109 0.000 0.866 168 T HN 0.120 nan 8.240 nan 0.000 0.444 169 K N 1.284 121.729 120.400 0.075 0.000 2.026 169 K HA 0.035 4.355 4.320 0.001 0.000 0.208 169 K C 2.158 178.774 176.600 0.025 0.000 1.048 169 K CA 1.096 57.410 56.287 0.046 0.000 0.929 169 K CB -1.188 31.322 32.500 0.018 0.000 0.713 169 K HN 0.328 nan 8.250 nan 0.000 0.439 170 L N -0.023 121.183 121.223 -0.027 0.000 2.051 170 L HA -0.112 4.229 4.340 0.001 0.000 0.214 170 L C 1.784 178.547 176.870 -0.179 0.000 1.076 170 L CA 1.817 56.567 54.840 -0.150 0.000 0.758 170 L CB -0.578 41.312 42.059 -0.283 0.000 0.890 170 L HN 0.202 nan 8.230 nan 0.000 0.433 171 F N -0.365 119.609 119.950 0.039 0.000 2.811 171 F HA 0.309 4.838 4.527 0.002 0.000 0.301 171 F C 1.895 177.729 175.800 0.057 0.000 1.151 171 F CA 0.619 58.652 58.000 0.055 0.000 1.412 171 F CB -0.103 38.940 39.000 0.071 0.000 1.113 171 F HN 0.248 nan 8.300 nan 0.000 0.579 172 G N -0.984 107.924 108.800 0.179 0.000 2.192 172 G HA2 -0.222 3.739 3.960 0.001 0.000 0.193 172 G HA3 -0.222 3.739 3.960 0.001 0.000 0.193 172 G C 0.630 175.592 174.900 0.103 0.000 0.999 172 G CA 0.263 45.438 45.100 0.125 0.000 0.659 172 G HN 0.383 nan 8.290 nan 0.000 0.503 173 S N -0.992 114.777 115.700 0.115 0.000 2.505 173 S HA 0.823 5.294 4.470 0.001 0.000 0.273 173 S C 0.812 175.446 174.600 0.057 0.000 1.123 173 S CA -0.541 57.706 58.200 0.079 0.000 1.006 173 S CB 0.257 63.512 63.200 0.090 0.000 1.243 173 S HN 0.539 nan 8.310 nan 0.000 0.498 174 L N 2.262 123.512 121.223 0.046 0.000 2.417 174 L HA 0.342 4.683 4.340 0.001 0.000 0.268 174 L C 0.728 177.616 176.870 0.030 0.000 1.158 174 L CA -0.540 54.317 54.840 0.028 0.000 0.819 174 L CB 0.994 43.063 42.059 0.016 0.000 1.112 174 L HN 0.702 nan 8.230 nan 0.000 0.458 175 S N 1.963 117.674 115.700 0.017 0.000 2.713 175 S HA 0.306 4.777 4.470 0.001 0.000 0.277 175 S C 0.885 175.489 174.600 0.006 0.000 1.168 175 S CA -0.696 57.511 58.200 0.012 0.000 0.994 175 S CB 1.514 64.718 63.200 0.005 0.000 1.054 175 S HN 0.703 nan 8.310 nan 0.000 0.555 176 R N 0.106 120.608 120.500 0.003 0.000 2.075 176 R HA -0.094 4.247 4.340 0.001 0.000 0.232 176 R C 0.995 177.291 176.300 -0.006 0.000 1.126 176 R CA 1.762 57.861 56.100 -0.001 0.000 0.963 176 R CB -0.651 29.647 30.300 -0.002 0.000 0.858 176 R HN 0.721 nan 8.270 nan 0.000 0.435 177 D N 0.737 121.134 120.400 -0.005 0.000 2.178 177 D HA -0.153 4.488 4.640 0.001 0.000 0.201 177 D C 1.272 177.567 176.300 -0.009 0.000 0.980 177 D CA 1.133 55.129 54.000 -0.007 0.000 0.842 177 D CB -0.232 40.564 40.800 -0.006 0.000 0.948 177 D HN 0.289 nan 8.370 nan 0.000 0.472 178 D N 0.206 120.601 120.400 -0.007 0.000 2.117 178 D HA -0.039 4.602 4.640 0.001 0.000 0.198 178 D C 2.351 178.641 176.300 -0.017 0.000 0.982 178 D CA 0.307 54.301 54.000 -0.009 0.000 0.828 178 D CB -0.162 40.635 40.800 -0.004 0.000 0.967 178 D HN 0.256 nan 8.370 nan 0.000 0.464 179 I N 0.565 121.125 120.570 -0.016 0.000 2.179 179 I HA -0.244 3.926 4.170 0.001 0.000 0.242 179 I C 2.382 178.480 176.117 -0.031 0.000 1.088 179 I CA 0.536 61.821 61.300 -0.025 0.000 1.357 179 I CB -0.143 37.846 38.000 -0.018 0.000 1.051 179 I HN 0.009 nan 8.210 nan 0.000 0.409 180 L N 1.254 122.463 121.223 -0.023 0.000 2.012 180 L HA -0.104 4.237 4.340 0.001 0.000 0.210 180 L C 2.358 179.213 176.870 -0.025 0.000 1.073 180 L CA 2.316 57.142 54.840 -0.024 0.000 0.748 180 L CB -1.336 40.712 42.059 -0.017 0.000 0.891 180 L HN 0.204 nan 8.230 nan 0.000 0.431 181 G N -1.247 107.541 108.800 -0.021 0.000 2.476 181 G HA2 -0.326 3.635 3.960 0.001 0.000 0.218 181 G HA3 -0.326 3.635 3.960 0.001 0.000 0.218 181 G C 1.452 176.337 174.900 -0.025 0.000 1.164 181 G CA 0.957 46.045 45.100 -0.020 0.000 0.768 181 G HN 0.592 nan 8.290 nan 0.000 0.560 182 Q N -0.313 119.468 119.800 -0.032 0.000 2.124 182 Q HA 0.019 4.360 4.340 0.001 0.000 0.202 182 Q C 2.657 178.630 176.000 -0.045 0.000 0.977 182 Q CA 0.910 56.690 55.803 -0.039 0.000 0.850 182 Q CB -0.155 28.552 28.738 -0.051 0.000 0.901 182 Q HN 0.538 nan 8.270 nan 0.000 0.429 183 I N 0.457 120.996 120.570 -0.051 0.000 2.252 183 I HA -0.280 3.890 4.170 0.001 0.000 0.245 183 I C 2.591 178.684 176.117 -0.040 0.000 1.102 183 I CA 1.117 62.383 61.300 -0.057 0.000 1.385 183 I CB -0.190 37.774 38.000 -0.059 0.000 1.064 183 I HN 0.281 nan 8.210 nan 0.000 0.414 184 Q N 0.859 120.641 119.800 -0.031 0.000 2.226 184 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 184 Q C 2.284 178.272 176.000 -0.020 0.000 0.975 184 Q CA 1.204 56.993 55.803 -0.023 0.000 0.866 184 Q CB 0.015 28.741 28.738 -0.019 0.000 0.915 184 Q HN 0.308 nan 8.270 nan 0.000 0.440 185 R N -0.777 119.710 120.500 -0.021 0.000 2.120 185 R HA -0.107 4.234 4.340 0.001 0.000 0.234 185 R C 1.761 178.051 176.300 -0.016 0.000 1.123 185 R CA 1.257 57.346 56.100 -0.017 0.000 0.975 185 R CB 0.198 30.488 30.300 -0.017 0.000 0.866 185 R HN 0.161 nan 8.270 nan 0.000 0.446 186 V N 0.365 120.267 119.914 -0.020 0.000 2.492 186 V HA 0.004 4.124 4.120 0.001 0.000 0.241 186 V C 0.099 176.182 176.094 -0.017 0.000 1.041 186 V CA 0.892 63.181 62.300 -0.017 0.000 1.057 186 V CB -0.078 31.732 31.823 -0.022 0.000 0.711 186 V HN 0.250 nan 8.190 nan 0.000 0.468 187 N N 0.505 119.192 118.700 -0.022 0.000 2.621 187 N HA 0.471 5.212 4.740 0.001 0.000 0.237 187 N C 0.651 176.150 175.510 -0.017 0.000 0.997 187 N CA 0.395 53.434 53.050 -0.019 0.000 0.918 187 N CB 1.461 39.934 38.487 -0.023 0.000 1.122 187 N HN 0.248 nan 8.380 nan 0.000 0.510 188 A N 2.171 124.983 122.820 -0.013 0.000 2.070 188 A HA -0.190 4.131 4.320 0.001 0.000 0.220 188 A C 1.798 179.375 177.584 -0.011 0.000 1.159 188 A CA 0.997 53.027 52.037 -0.011 0.000 0.656 188 A CB -0.367 18.628 19.000 -0.009 0.000 0.800 188 A HN 0.728 nan 8.150 nan 0.000 0.453 189 N N 0.277 118.971 118.700 -0.011 0.000 2.453 189 N HA -0.057 4.684 4.740 0.001 0.000 0.183 189 N C 0.128 175.631 175.510 -0.011 0.000 1.041 189 N CA 0.939 53.984 53.050 -0.010 0.000 0.900 189 N CB -0.455 38.027 38.487 -0.009 0.000 0.961 189 N HN 0.228 nan 8.380 nan 0.000 0.443 190 V N 2.235 122.141 119.914 -0.014 0.000 2.470 190 V HA 0.091 4.212 4.120 0.001 0.000 0.276 190 V C 1.344 177.429 176.094 -0.014 0.000 1.040 190 V CA 0.243 62.534 62.300 -0.015 0.000 1.008 190 V CB 0.995 32.806 31.823 -0.021 0.000 0.990 190 V HN 0.448 nan 8.190 nan 0.000 0.477 191 T N -0.448 114.100 114.554 -0.011 0.000 2.975 191 T HA 0.263 4.614 4.350 0.001 0.000 0.257 191 T C 0.517 175.211 174.700 -0.010 0.000 1.003 191 T CA 0.403 62.497 62.100 -0.010 0.000 0.932 191 T CB 0.326 69.190 68.868 -0.008 0.000 1.087 191 T HN 0.740 nan 8.240 nan 0.000 0.512 192 S N 0.529 116.223 115.700 -0.010 0.000 2.643 192 S HA 0.726 5.196 4.470 0.001 0.000 0.270 192 S C -1.766 172.828 174.600 -0.010 0.000 1.166 192 S CA -1.208 56.986 58.200 -0.009 0.000 0.815 192 S CB 1.264 64.460 63.200 -0.007 0.000 1.139 192 S HN 0.240 nan 8.310 nan 0.000 0.472 193 L N 1.704 122.922 121.223 -0.009 0.000 2.372 193 L HA 0.549 4.890 4.340 0.001 0.000 0.273 193 L C -0.939 175.928 176.870 -0.006 0.000 0.989 193 L CA -0.978 53.856 54.840 -0.009 0.000 0.841 193 L CB 1.756 43.808 42.059 -0.012 0.000 1.225 193 L HN 0.514 nan 8.230 nan 0.000 0.414 194 V N 1.692 121.604 119.914 -0.004 0.000 2.583 194 V HA 0.091 4.211 4.120 0.001 0.000 0.287 194 V C 0.102 176.197 176.094 0.001 0.000 1.051 194 V CA -0.440 61.860 62.300 -0.001 0.000 1.010 194 V CB 1.278 33.101 31.823 0.000 0.000 0.988 194 V HN 0.581 nan 8.190 nan 0.000 0.478 195 D N 3.432 123.834 120.400 0.003 0.000 2.417 195 D HA 0.398 5.039 4.640 0.001 0.000 0.250 195 D C 0.065 176.370 176.300 0.009 0.000 1.166 195 D CA 0.495 54.499 54.000 0.006 0.000 0.881 195 D CB 1.134 41.937 40.800 0.005 0.000 1.164 195 D HN 0.550 nan 8.370 nan 0.000 0.467 211 V N 3.252 123.104 119.914 -0.104 0.000 2.495 211 V HA 0.604 4.725 4.120 0.001 0.000 0.298 211 V C -0.095 175.856 176.094 -0.239 0.000 1.031 211 V CA -0.607 61.594 62.300 -0.165 0.000 0.871 211 V CB 1.464 33.224 31.823 -0.105 0.000 0.988 211 V HN 0.221 nan 8.190 nan 0.000 0.432 212 V N 2.153 121.800 119.914 -0.446 0.000 2.914 212 V HA 0.978 5.098 4.120 0.001 0.000 0.314 212 V C -0.475 175.338 176.094 -0.468 0.000 1.084 212 V CA -0.538 61.488 62.300 -0.456 0.000 0.963 212 V CB 2.112 33.617 31.823 -0.529 0.000 1.025 212 V HN 0.838 nan 8.190 nan 0.000 0.432 213 S N 1.707 117.250 115.700 -0.262 0.000 2.540 213 S HA 0.941 5.412 4.470 0.001 0.000 0.275 213 S C -0.643 173.904 174.600 -0.088 0.000 1.123 213 S CA 0.218 58.312 58.200 -0.176 0.000 0.907 213 S CB 1.527 64.657 63.200 -0.116 0.000 1.081 213 S HN 2.358 nan 8.310 nan 0.000 0.476 214 A N 2.203 124.994 122.820 -0.049 0.000 2.572 214 A HA 0.978 5.298 4.320 0.001 0.000 0.295 214 A C -0.767 176.902 177.584 0.142 0.000 1.072 214 A CA -0.299 51.792 52.037 0.092 0.000 0.691 214 A CB 1.313 20.473 19.000 0.266 0.000 1.291 214 A HN 1.678 nan 8.150 nan 0.000 0.404 215 A N 0.163 123.085 122.820 0.170 0.000 2.469 215 A HA 0.857 5.177 4.320 0.001 0.000 0.299 215 A C -1.417 176.315 177.584 0.247 0.000 1.098 215 A CA -0.457 51.681 52.037 0.168 0.000 0.737 215 A CB 1.204 20.263 19.000 0.099 0.000 1.312 215 A HN 1.886 nan 8.150 nan 0.000 0.414 216 Y N 0.295 120.631 120.300 0.061 0.000 2.504 216 Y HA 0.639 5.190 4.550 0.001 0.000 0.344 216 Y C -0.577 175.389 175.900 0.110 0.000 1.023 216 Y CA -0.330 57.842 58.100 0.121 0.000 1.020 216 Y CB 1.900 40.488 38.460 0.212 0.000 1.282 216 Y HN 1.217 nan 8.280 nan 0.000 0.454 217 A N 5.858 128.700 122.820 0.035 0.000 2.465 217 A HA 0.640 4.961 4.320 0.001 0.000 0.292 217 A C -2.655 174.836 177.584 -0.156 0.000 1.041 217 A CA -0.522 51.553 52.037 0.064 0.000 0.718 217 A CB 1.496 20.578 19.000 0.136 0.000 1.266 217 A HN 0.802 nan 8.150 nan 0.000 0.403 218 L N 2.166 123.331 121.223 -0.098 0.000 2.385 218 L HA 0.980 5.321 4.340 0.001 0.000 0.273 218 L C 0.090 176.740 176.870 -0.367 0.000 0.990 218 L CA 0.726 55.473 54.840 -0.154 0.000 0.821 218 L CB 2.005 44.083 42.059 0.031 0.000 1.279 218 L HN 1.435 nan 8.230 nan 0.000 0.412 219 G N 4.091 112.557 108.800 -0.557 0.000 2.488 219 G HA2 0.411 4.372 3.960 0.001 0.000 0.301 219 G HA3 0.411 4.372 3.960 0.001 0.000 0.301 219 G C -1.803 172.983 174.900 -0.189 0.000 1.339 219 G CA -0.779 43.971 45.100 -0.583 0.000 0.803 219 G HN 0.580 nan 8.290 nan 0.000 0.482 220 I N 1.610 122.248 120.570 0.114 0.000 2.330 220 I HA 0.523 4.694 4.170 0.001 0.000 0.289 220 I C 0.820 177.198 176.117 0.436 0.000 1.001 220 I CA -0.641 60.812 61.300 0.255 0.000 1.193 220 I CB 1.553 39.678 38.000 0.209 0.000 1.345 220 I HN 0.643 nan 8.210 nan 0.000 0.461 221 A N 6.236 129.301 122.820 0.410 0.000 2.371 221 A HA 0.158 4.479 4.320 0.001 0.000 0.257 221 A C 0.464 178.136 177.584 0.147 0.000 1.089 221 A CA -0.442 51.769 52.037 0.290 0.000 0.794 221 A CB 0.250 19.380 19.000 0.217 0.000 1.029 221 A HN 0.859 nan 8.150 nan 0.000 0.488 222 N N 0.767 119.510 118.700 0.073 0.000 2.223 222 N HA 0.045 4.786 4.740 0.001 0.000 0.271 222 N C 1.209 176.749 175.510 0.050 0.000 1.315 222 N CA 1.782 54.864 53.050 0.054 0.000 0.835 222 N CB 0.106 38.602 38.487 0.014 0.000 1.066 222 N HN 1.363 nan 8.380 nan 0.000 0.486 223 G N 2.419 111.252 108.800 0.055 0.000 2.234 223 G HA2 -0.261 3.700 3.960 0.001 0.000 0.235 223 G HA3 -0.261 3.700 3.960 0.001 0.000 0.235 223 G C 0.063 174.985 174.900 0.036 0.000 0.997 223 G CA -0.000 45.123 45.100 0.039 0.000 0.623 223 G HN 0.664 nan 8.290 nan 0.000 0.514 224 Q N 1.285 121.116 119.800 0.053 0.000 2.394 224 Q HA 0.507 4.848 4.340 0.001 0.000 0.248 224 Q C 0.668 176.678 176.000 0.017 0.000 0.992 224 Q CA 0.701 56.528 55.803 0.040 0.000 0.888 224 Q CB 0.831 29.609 28.738 0.067 0.000 1.257 224 Q HN 0.544 nan 8.270 nan 0.000 0.462 225 T N -1.683 112.860 114.554 -0.020 0.000 2.945 225 T HA 0.701 5.052 4.350 0.001 0.000 0.286 225 T C -0.153 174.487 174.700 -0.099 0.000 1.025 225 T CA -0.793 61.272 62.100 -0.058 0.000 1.039 225 T CB 0.791 69.615 68.868 -0.074 0.000 1.068 225 T HN 0.387 nan 8.240 nan 0.000 0.497 226 I N 1.475 121.960 120.570 -0.142 0.000 2.362 226 I HA 0.319 4.490 4.170 0.001 0.000 0.289 226 I C -0.017 175.972 176.117 -0.213 0.000 0.994 226 I CA -0.624 60.561 61.300 -0.192 0.000 1.158 226 I CB 1.632 39.503 38.000 -0.215 0.000 1.315 226 I HN 0.690 nan 8.210 nan 0.000 0.451 227 E N 6.109 126.169 120.200 -0.233 0.000 2.102 227 E HA 0.576 4.927 4.350 0.001 0.000 0.263 227 E C -0.717 175.690 176.600 -0.321 0.000 0.894 227 E CA -0.648 55.610 56.400 -0.237 0.000 0.746 227 E CB 1.785 31.363 29.700 -0.204 0.000 1.129 227 E HN 0.639 nan 8.360 nan 0.000 0.416 228 A N 2.981 125.566 122.820 -0.392 0.000 2.301 228 A HA 0.548 4.868 4.320 0.001 0.000 0.312 228 A C -0.185 177.072 177.584 -0.546 0.000 1.182 228 A CA -0.398 51.262 52.037 -0.628 0.000 0.826 228 A CB 0.986 19.426 19.000 -0.934 0.000 1.134 228 A HN 0.458 nan 8.150 nan 0.000 0.501 229 T N 2.727 116.905 114.554 -0.626 0.000 2.847 229 T HA 0.491 4.842 4.350 0.001 0.000 0.291 229 T C -0.944 173.462 174.700 -0.490 0.000 0.998 229 T CA 0.043 61.901 62.100 -0.403 0.000 0.967 229 T CB 0.074 68.804 68.868 -0.231 0.000 0.954 229 T HN 0.360 nan 8.240 nan 0.000 0.441 230 F N 3.546 123.421 119.950 -0.125 0.000 2.411 230 F HA 0.261 4.789 4.527 0.001 0.000 0.355 230 F C 1.761 177.529 175.800 -0.053 0.000 1.117 230 F CA -1.120 56.827 58.000 -0.088 0.000 1.139 230 F CB 0.804 39.754 39.000 -0.084 0.000 1.120 230 F HN 0.511 nan 8.300 nan 0.000 0.493 231 N N 1.082 119.839 118.700 0.095 0.000 2.244 231 N HA -0.078 4.663 4.740 0.001 0.000 0.183 231 N C 0.398 175.952 175.510 0.073 0.000 1.016 231 N CA 1.108 54.193 53.050 0.058 0.000 0.866 231 N CB -0.570 37.939 38.487 0.037 0.000 0.980 231 N HN 0.657 nan 8.380 nan 0.000 0.430 232 Q N 0.098 119.960 119.800 0.103 0.000 2.306 232 Q HA 0.817 5.157 4.340 0.001 0.000 0.265 232 Q C -0.329 175.714 176.000 0.072 0.000 1.022 232 Q CA -0.659 55.187 55.803 0.072 0.000 0.853 232 Q CB 1.057 nan 28.738 nan 0.000 1.327 232 Q HN 0.626 nan 8.270 nan 0.000 0.449 233 A N 0.760 123.593 122.820 0.022 0.000 2.445 233 A HA 0.625 4.946 4.320 0.001 0.000 0.242 233 A C 0.625 178.153 177.584 -0.094 0.000 1.075 233 A CA 0.533 52.551 52.037 -0.031 0.000 0.777 233 A CB -0.194 18.788 19.000 -0.031 0.000 1.013 233 A HN 2.068 nan 8.150 nan 0.000 0.493 234 V N -0.546 119.233 119.914 -0.225 0.000 3.141 234 V HA 0.948 5.069 4.120 0.001 0.000 0.312 234 V C 0.015 175.968 176.094 -0.236 0.000 1.157 234 V CA -0.023 62.116 62.300 -0.268 0.000 1.041 234 V CB 1.397 32.918 31.823 -0.504 0.000 1.071 234 V HN 1.383 nan 8.190 nan 0.000 0.441 235 T N -2.678 111.777 114.554 -0.166 0.000 2.883 235 T HA 0.417 4.768 4.350 0.001 0.000 0.284 235 T C 1.070 175.717 174.700 -0.089 0.000 1.041 235 T CA 0.226 62.260 62.100 -0.111 0.000 1.007 235 T CB 1.049 69.880 68.868 -0.062 0.000 1.220 235 T HN 1.471 nan 8.240 nan 0.000 0.552 236 T N -1.575 112.952 114.554 -0.045 0.000 3.139 236 T HA -0.079 4.272 4.350 0.001 0.000 0.267 236 T C 1.865 176.568 174.700 0.005 0.000 1.164 236 T CA 1.166 63.261 62.100 -0.007 0.000 1.075 236 T CB -0.702 68.169 68.868 0.005 0.000 0.904 236 T HN 0.679 nan 8.240 nan 0.000 0.540 237 S N 0.706 116.400 115.700 -0.009 0.000 2.470 237 S HA 0.040 4.510 4.470 0.001 0.000 0.225 237 S C 0.839 175.448 174.600 0.015 0.000 1.006 237 S CA -0.045 58.156 58.200 0.001 0.000 0.934 237 S CB -0.650 62.546 63.200 -0.006 0.000 0.778 237 S HN 0.577 nan 8.310 nan 0.000 0.517 238 T N 2.685 117.250 114.554 0.018 0.000 2.851 238 T HA 0.233 4.584 4.350 0.001 0.000 0.298 238 T C -0.426 174.352 174.700 0.130 0.000 0.977 238 T CA -0.182 61.955 62.100 0.062 0.000 1.126 238 T CB 1.227 70.117 68.868 0.037 0.000 0.916 238 T HN 0.411 nan 8.240 nan 0.000 0.529 239 Q N 4.111 123.974 119.800 0.105 0.000 2.347 239 Q HA 0.315 4.656 4.340 0.001 0.000 0.262 239 Q C -0.798 175.273 176.000 0.118 0.000 0.980 239 Q CA -0.958 54.878 55.803 0.055 0.000 0.867 239 Q CB 0.779 29.505 28.738 -0.021 0.000 1.242 239 Q HN 0.775 nan 8.270 nan 0.000 0.453 240 W N 2.112 123.480 121.300 0.112 0.000 2.497 240 W HA 0.738 5.398 4.660 -0.000 0.000 0.359 240 W C -1.292 175.274 176.519 0.079 0.000 1.131 240 W CA -1.201 56.217 57.345 0.122 0.000 1.280 240 W CB 0.865 30.459 29.460 0.224 0.000 1.319 240 W HN 0.432 nan 8.180 nan 0.000 0.626 241 S N 0.723 116.597 115.700 0.290 0.000 2.575 241 S HA 0.614 5.085 4.470 0.001 0.000 0.278 241 S C -1.005 173.742 174.600 0.244 0.000 1.139 241 S CA -0.600 57.674 58.200 0.123 0.000 0.954 241 S CB 1.541 64.729 63.200 -0.020 0.000 1.054 241 S HN 0.706 nan 8.310 nan 0.000 0.483 242 A N 4.210 127.210 122.820 0.301 0.000 2.709 242 A HA 0.684 5.005 4.320 0.001 0.000 0.332 242 A C -2.918 174.823 177.584 0.262 0.000 1.241 242 A CA -1.536 50.688 52.037 0.311 0.000 0.782 242 A CB -0.046 19.161 19.000 0.346 0.000 1.109 242 A HN 0.482 nan 8.150 nan 0.000 0.472 243 P HA 0.242 nan 4.420 nan 0.000 0.266 243 P C -0.642 176.785 177.300 0.212 0.000 1.195 243 P CA 0.026 63.244 63.100 0.197 0.000 0.768 243 P CB 0.614 32.432 31.700 0.197 0.000 0.838 244 L N 3.871 125.196 121.223 0.170 0.000 2.319 244 L HA 0.423 4.764 4.340 0.001 0.000 0.281 244 L C -0.815 176.116 176.870 0.102 0.000 1.005 244 L CA -0.227 54.695 54.840 0.137 0.000 0.828 244 L CB 0.672 42.803 42.059 0.120 0.000 1.227 244 L HN 0.202 nan 8.230 nan 0.000 0.415 245 N N 4.544 123.299 118.700 0.092 0.000 2.425 245 N HA 0.400 5.140 4.740 0.001 0.000 0.268 245 N C -1.074 174.458 175.510 0.037 0.000 0.991 245 N CA -0.342 52.740 53.050 0.054 0.000 0.931 245 N CB 2.379 40.885 38.487 0.031 0.000 1.130 245 N HN 0.353 nan 8.380 nan 0.000 0.493 246 V N 1.223 121.133 119.914 -0.006 0.000 2.394 246 V HA 0.607 4.728 4.120 0.001 0.000 0.282 246 V C 0.234 176.180 176.094 -0.247 0.000 1.031 246 V CA -0.870 61.357 62.300 -0.122 0.000 0.881 246 V CB 1.126 32.907 31.823 -0.069 0.000 0.982 246 V HN 0.726 nan 8.190 nan 0.000 0.451 247 A N 6.627 129.208 122.820 -0.398 0.000 2.291 247 A HA 0.827 5.148 4.320 0.001 0.000 0.311 247 A C -0.691 176.530 177.584 -0.605 0.000 1.224 247 A CA -0.431 51.359 52.037 -0.412 0.000 0.821 247 A CB 0.448 19.243 19.000 -0.341 0.000 1.172 247 A HN 0.781 nan 8.150 nan 0.000 0.494 248 I N 2.176 122.390 120.570 -0.593 0.000 2.378 248 I HA 0.346 4.516 4.170 0.001 0.000 0.291 248 I C -0.239 175.453 176.117 -0.709 0.000 0.992 248 I CA -0.189 60.618 61.300 -0.821 0.000 1.154 248 I CB 2.303 39.701 38.000 -1.004 0.000 1.315 248 I HN 0.531 nan 8.210 nan 0.000 0.448 249 T N 5.657 119.753 114.554 -0.763 0.000 2.791 249 T HA 0.424 4.774 4.350 0.001 0.000 0.288 249 T C -0.813 173.491 174.700 -0.660 0.000 0.999 249 T CA -0.375 61.368 62.100 -0.595 0.000 0.952 249 T CB 0.279 68.872 68.868 -0.459 0.000 0.938 249 T HN 0.141 nan 8.240 nan 0.000 0.444 250 Y N 2.669 122.734 120.300 -0.391 0.000 2.367 250 Y HA 0.423 4.973 4.550 0.001 0.000 0.342 250 Y C 0.351 176.088 175.900 -0.272 0.000 0.979 250 Y CA -0.892 57.059 58.100 -0.249 0.000 1.161 250 Y CB 0.366 38.735 38.460 -0.152 0.000 1.155 250 Y HN 0.588 nan 8.280 nan 0.000 0.503 251 Y N 0.000 120.367 120.300 0.111 0.000 2.660 251 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 251 Y CA 0.000 58.164 58.100 0.107 0.000 1.940 251 Y CB 0.000 38.548 38.460 0.146 0.000 1.050 251 Y HN 0.000 nan 8.280 nan 0.000 0.758