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 2it2_1_B DATA FIRST_RESID 2 DATA SEQUENCE LLYXRFTENF ERAKKEALXS LEIALRKGEV DEDIIPLLKK INSIENYFTT DATA SEQUENCE SSCSGRISVX EXPHFGDKXX AKWLGKWHRE VSLYEVLEAI KKHRSGQLWF DATA SEQUENCE LVRSPILHVG AKTLEDAVKL VNLAVSCGFK YSNIKSISNK KLIVEIRSTE DATA SEQUENCE RXDVLLGENG EIFVGEEYLN KIVEIANDQX RRFKEKLKRL ESKINALN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.872 176.870 0.004 0.000 1.165 2 L CA 0.000 54.861 54.840 0.034 0.000 0.813 2 L CB 0.000 42.107 42.059 0.080 0.000 0.961 3 L N 6.345 127.608 121.223 0.067 0.000 2.264 3 L HA 0.422 4.754 4.340 -0.014 0.000 0.287 3 L C -0.255 176.735 176.870 0.199 0.000 1.039 3 L CA -0.787 54.088 54.840 0.059 0.000 0.829 3 L CB 0.683 42.775 42.059 0.055 0.000 1.211 3 L HN 0.522 nan 8.230 nan 0.000 0.427 7 F N 1.045 121.048 119.950 0.089 0.000 2.216 7 F HA 0.050 4.573 4.527 -0.006 0.000 0.300 7 F C 1.630 177.521 175.800 0.152 0.000 1.085 7 F CA 1.621 59.692 58.000 0.119 0.000 1.326 7 F CB -0.994 38.075 39.000 0.116 0.000 1.027 7 F HN -0.219 nan 8.300 nan 0.000 0.497 8 T N 0.291 114.399 114.554 -0.742 0.000 2.812 8 T HA -0.120 4.222 4.350 -0.014 0.000 0.264 8 T C 1.578 176.205 174.700 -0.121 0.000 1.042 8 T CA 1.674 63.476 62.100 -0.497 0.000 1.140 8 T CB -0.283 68.200 68.868 -0.642 0.000 0.870 8 T HN 0.417 nan 8.240 nan 0.000 0.445 9 E N 1.266 121.404 120.200 -0.104 0.000 2.110 9 E HA -0.054 4.288 4.350 -0.014 0.000 0.193 9 E C 1.799 178.424 176.600 0.042 0.000 0.988 9 E CA 0.743 57.130 56.400 -0.020 0.000 0.804 9 E CB -0.002 29.686 29.700 -0.021 0.000 0.745 9 E HN 0.301 nan 8.360 nan 0.000 0.458 10 N N -0.137 118.611 118.700 0.079 0.000 2.398 10 N HA -0.029 4.703 4.740 -0.014 0.000 0.188 10 N C 1.064 176.646 175.510 0.121 0.000 1.122 10 N CA 0.097 53.201 53.050 0.090 0.000 0.866 10 N CB 0.041 38.587 38.487 0.099 0.000 0.970 10 N HN 0.110 nan 8.380 nan 0.000 0.462 11 F N 2.517 122.501 119.950 0.057 0.000 2.091 11 F HA -0.226 4.291 4.527 -0.016 0.000 0.299 11 F C 2.402 178.226 175.800 0.039 0.000 1.103 11 F CA 1.701 59.767 58.000 0.110 0.000 1.228 11 F CB -0.043 39.022 39.000 0.107 0.000 0.984 11 F HN 0.093 nan 8.300 nan 0.000 0.477 12 E N -0.140 120.075 120.200 0.024 0.000 2.085 12 E HA -0.335 4.007 4.350 -0.014 0.000 0.194 12 E C 2.402 178.872 176.600 -0.217 0.000 0.994 12 E CA 1.489 57.832 56.400 -0.094 0.000 0.801 12 E CB -0.208 29.501 29.700 0.015 0.000 0.743 12 E HN 0.324 nan 8.360 nan 0.000 0.453 13 R N 0.370 120.775 120.500 -0.158 0.000 2.062 13 R HA -0.083 4.249 4.340 -0.014 0.000 0.231 13 R C 2.179 178.311 176.300 -0.280 0.000 1.136 13 R CA 1.752 57.752 56.100 -0.166 0.000 0.948 13 R CB -0.674 29.570 30.300 -0.093 0.000 0.845 13 R HN 0.217 nan 8.270 nan 0.000 0.430 14 A N 0.781 123.399 122.820 -0.336 0.000 1.908 14 A HA -0.238 4.074 4.320 -0.014 0.000 0.218 14 A C 2.132 179.102 177.584 -1.022 0.000 1.181 14 A CA 1.952 53.676 52.037 -0.523 0.000 0.627 14 A CB -0.628 18.168 19.000 -0.340 0.000 0.818 14 A HN 0.443 nan 8.150 nan 0.000 0.445 15 K N -0.191 119.517 120.400 -1.154 0.000 2.057 15 K HA -0.149 4.163 4.320 -0.014 0.000 0.207 15 K C 2.045 178.307 176.600 -0.564 0.000 1.049 15 K CA 1.680 57.309 56.287 -1.097 0.000 0.931 15 K CB -0.171 31.880 32.500 -0.749 0.000 0.714 15 K HN 0.435 nan 8.250 nan 0.000 0.440 16 K N 0.508 120.671 120.400 -0.394 0.000 2.063 16 K HA -0.166 4.145 4.320 -0.014 0.000 0.208 16 K C 1.997 178.466 176.600 -0.220 0.000 1.048 16 K CA 1.927 58.073 56.287 -0.235 0.000 0.928 16 K CB -0.018 32.380 32.500 -0.171 0.000 0.713 16 K HN 0.317 nan 8.250 nan 0.000 0.442 17 E N 0.302 120.344 120.200 -0.264 0.000 2.072 17 E HA -0.162 4.180 4.350 -0.014 0.000 0.191 17 E C 2.033 178.515 176.600 -0.197 0.000 0.985 17 E CA 0.962 57.241 56.400 -0.202 0.000 0.801 17 E CB -0.085 29.500 29.700 -0.191 0.000 0.750 17 E HN 0.307 nan 8.360 nan 0.000 0.452 18 A N 1.487 124.125 122.820 -0.304 0.000 1.930 18 A HA -0.070 4.242 4.320 -0.014 0.000 0.217 18 A C 1.493 179.019 177.584 -0.096 0.000 1.175 18 A CA 0.638 52.561 52.037 -0.190 0.000 0.627 18 A CB -0.544 18.302 19.000 -0.256 0.000 0.815 18 A HN 0.053 nan 8.150 nan 0.000 0.443 22 L N 3.323 124.536 121.223 -0.017 0.000 2.056 22 L HA 0.202 4.533 4.340 -0.014 0.000 0.207 22 L C 2.153 179.015 176.870 -0.014 0.000 1.078 22 L CA 2.516 57.350 54.840 -0.010 0.000 0.749 22 L CB -0.562 41.499 42.059 0.004 0.000 0.901 22 L HN 0.513 nan 8.230 nan 0.000 0.433 23 E N -0.634 119.557 120.200 -0.016 0.000 2.058 23 E HA -0.298 4.044 4.350 -0.014 0.000 0.194 23 E C 2.205 178.795 176.600 -0.016 0.000 0.997 23 E CA 1.875 58.266 56.400 -0.015 0.000 0.801 23 E CB -0.263 29.427 29.700 -0.018 0.000 0.746 23 E HN 0.503 nan 8.360 nan 0.000 0.450 24 I N 0.948 121.506 120.570 -0.020 0.000 2.286 24 I HA -0.126 4.036 4.170 -0.014 0.000 0.245 24 I C 2.185 178.290 176.117 -0.020 0.000 1.104 24 I CA 1.533 62.821 61.300 -0.020 0.000 1.397 24 I CB -0.506 37.481 38.000 -0.022 0.000 1.072 24 I HN 0.181 nan 8.210 nan 0.000 0.417 25 A N 0.375 123.182 122.820 -0.022 0.000 1.908 25 A HA -0.177 4.135 4.320 -0.014 0.000 0.218 25 A C 2.322 179.891 177.584 -0.024 0.000 1.181 25 A CA 1.960 53.981 52.037 -0.026 0.000 0.627 25 A CB -1.022 17.960 19.000 -0.029 0.000 0.818 25 A HN 0.505 nan 8.150 nan 0.000 0.445 26 L N -0.545 120.666 121.223 -0.020 0.000 2.027 26 L HA -0.205 4.126 4.340 -0.014 0.000 0.206 26 L C 2.857 179.719 176.870 -0.013 0.000 1.074 26 L CA 1.850 56.680 54.840 -0.017 0.000 0.745 26 L CB -0.518 41.534 42.059 -0.013 0.000 0.898 26 L HN 0.608 nan 8.230 nan 0.000 0.433 27 R N 0.650 121.142 120.500 -0.012 0.000 2.152 27 R HA -0.148 4.184 4.340 -0.014 0.000 0.232 27 R C 1.759 178.053 176.300 -0.010 0.000 1.117 27 R CA 1.293 57.387 56.100 -0.010 0.000 0.981 27 R CB -0.255 30.039 30.300 -0.010 0.000 0.870 27 R HN 0.269 nan 8.270 nan 0.000 0.451 28 K N 0.106 120.497 120.400 -0.014 0.000 2.444 28 K HA 0.098 4.410 4.320 -0.014 0.000 0.193 28 K C 0.445 177.036 176.600 -0.015 0.000 1.024 28 K CA 0.534 56.812 56.287 -0.015 0.000 1.077 28 K CB 0.538 33.027 32.500 -0.019 0.000 0.833 28 K HN 0.516 nan 8.250 nan 0.000 0.517 29 G N 2.493 111.285 108.800 -0.014 0.000 2.246 29 G HA2 -0.277 3.675 3.960 -0.014 0.000 0.273 29 G HA3 -0.277 3.675 3.960 -0.014 0.000 0.273 29 G C 0.159 175.047 174.900 -0.020 0.000 1.055 29 G CA 0.407 45.500 45.100 -0.012 0.000 0.851 29 G HN 0.482 nan 8.290 nan 0.000 0.500 30 E N -1.330 118.852 120.200 -0.031 0.000 2.481 30 E HA 0.242 4.583 4.350 -0.014 0.000 0.198 30 E C 0.819 177.383 176.600 -0.060 0.000 1.027 30 E CA -0.008 56.366 56.400 -0.044 0.000 0.900 30 E CB 0.939 30.612 29.700 -0.045 0.000 0.993 30 E HN 0.398 nan 8.360 nan 0.000 0.482 31 V N 2.517 122.396 119.914 -0.058 0.000 2.481 31 V HA 0.058 4.170 4.120 -0.014 0.000 0.286 31 V C 0.022 176.050 176.094 -0.110 0.000 1.042 31 V CA -0.886 61.366 62.300 -0.079 0.000 0.928 31 V CB 1.426 33.213 31.823 -0.060 0.000 0.986 31 V HN 0.079 nan 8.190 nan 0.000 0.462 32 D N 4.571 124.866 120.400 -0.175 0.000 2.389 32 D HA -0.021 4.611 4.640 -0.014 0.000 0.263 32 D C 1.486 177.671 176.300 -0.192 0.000 1.255 32 D CA 0.107 53.922 54.000 -0.309 0.000 0.914 32 D CB 0.970 41.519 40.800 -0.418 0.000 1.116 32 D HN 0.754 nan 8.370 nan 0.000 0.502 33 E N 2.503 122.628 120.200 -0.125 0.000 2.171 33 E HA -0.299 4.042 4.350 -0.014 0.000 0.197 33 E C 1.079 177.663 176.600 -0.027 0.000 0.997 33 E CA 0.919 57.294 56.400 -0.041 0.000 0.810 33 E CB -0.047 29.662 29.700 0.015 0.000 0.738 33 E HN 0.437 nan 8.360 nan 0.000 0.467 34 D N 1.842 122.220 120.400 -0.037 0.000 2.133 34 D HA -0.177 4.455 4.640 -0.014 0.000 0.195 34 D C 2.027 178.326 176.300 -0.001 0.000 0.997 34 D CA 1.989 55.994 54.000 0.008 0.000 0.840 34 D CB -0.054 40.765 40.800 0.032 0.000 0.947 34 D HN 0.557 nan 8.370 nan 0.000 0.452 35 I N -2.468 118.081 120.570 -0.035 0.000 3.904 35 I HA 0.184 4.346 4.170 -0.014 0.000 0.333 35 I C 1.918 178.017 176.117 -0.030 0.000 1.361 35 I CA -0.322 60.961 61.300 -0.029 0.000 1.116 35 I CB -0.100 37.870 38.000 -0.050 0.000 1.028 35 I HN -0.176 nan 8.210 nan 0.000 0.398 36 I N 2.326 122.880 120.570 -0.027 0.000 2.208 36 I HA -0.136 4.026 4.170 -0.014 0.000 0.245 36 I C -0.202 175.911 176.117 -0.007 0.000 1.097 36 I CA 1.783 63.071 61.300 -0.019 0.000 1.363 36 I CB -1.487 36.504 38.000 -0.015 0.000 1.051 36 I HN 0.248 nan 8.210 nan 0.000 0.413 37 P HA -0.187 nan 4.420 nan 0.000 0.215 37 P C 1.815 179.117 177.300 0.004 0.000 1.153 37 P CA 1.146 64.249 63.100 0.006 0.000 0.853 37 P CB 0.016 31.724 31.700 0.013 0.000 0.788 38 L N -0.933 120.289 121.223 -0.002 0.000 2.046 38 L HA -0.126 4.205 4.340 -0.014 0.000 0.208 38 L C 2.105 178.964 176.870 -0.019 0.000 1.077 38 L CA 1.791 56.624 54.840 -0.012 0.000 0.747 38 L CB -1.351 40.696 42.059 -0.021 0.000 0.896 38 L HN -0.122 nan 8.230 nan 0.000 0.432 39 L N -0.731 120.480 121.223 -0.019 0.000 2.046 39 L HA -0.213 4.119 4.340 -0.014 0.000 0.208 39 L C 2.574 179.450 176.870 0.011 0.000 1.077 39 L CA 1.471 56.305 54.840 -0.011 0.000 0.747 39 L CB -0.645 41.406 42.059 -0.014 0.000 0.896 39 L HN 0.246 nan 8.230 nan 0.000 0.432 40 K N 0.017 120.424 120.400 0.011 0.000 2.097 40 K HA -0.203 4.109 4.320 -0.014 0.000 0.206 40 K C 2.162 178.780 176.600 0.030 0.000 1.049 40 K CA 1.071 57.371 56.287 0.022 0.000 0.933 40 K CB -0.052 32.458 32.500 0.017 0.000 0.717 40 K HN -0.021 nan 8.250 nan 0.000 0.442 41 K N 1.543 121.956 120.400 0.021 0.000 2.057 41 K HA -0.031 4.281 4.320 -0.014 0.000 0.206 41 K C 1.751 178.372 176.600 0.034 0.000 1.050 41 K CA 1.121 57.422 56.287 0.025 0.000 0.935 41 K CB -0.160 32.347 32.500 0.012 0.000 0.715 41 K HN 0.056 nan 8.250 nan 0.000 0.439 42 I N 0.968 121.550 120.570 0.019 0.000 2.226 42 I HA -0.285 3.877 4.170 -0.014 0.000 0.245 42 I C 1.634 177.817 176.117 0.110 0.000 1.100 42 I CA 1.116 62.431 61.300 0.025 0.000 1.374 42 I CB -0.342 37.644 38.000 -0.023 0.000 1.057 42 I HN 0.226 nan 8.210 nan 0.000 0.413 43 N N 0.600 119.364 118.700 0.107 0.000 2.453 43 N HA -0.116 4.616 4.740 -0.014 0.000 0.183 43 N C 1.907 177.496 175.510 0.132 0.000 1.041 43 N CA 1.523 54.659 53.050 0.143 0.000 0.900 43 N CB -0.097 38.455 38.487 0.109 0.000 0.961 43 N HN 0.412 nan 8.380 nan 0.000 0.443 44 S N -0.189 115.573 115.700 0.104 0.000 2.527 44 S HA 0.073 4.535 4.470 -0.014 0.000 0.222 44 S C 0.822 175.490 174.600 0.114 0.000 0.985 44 S CA -0.107 58.148 58.200 0.091 0.000 0.921 44 S CB 0.068 63.307 63.200 0.064 0.000 0.772 44 S HN -0.019 nan 8.310 nan 0.000 0.529 45 I N 2.762 123.427 120.570 0.159 0.000 2.395 45 I HA 0.281 4.443 4.170 -0.014 0.000 0.289 45 I C 1.616 177.859 176.117 0.210 0.000 1.023 45 I CA -0.316 61.102 61.300 0.197 0.000 1.350 45 I CB 0.820 39.002 38.000 0.304 0.000 1.409 45 I HN 0.366 nan 8.210 nan 0.000 0.507 46 E N 5.110 125.392 120.200 0.137 0.000 2.070 46 E HA -0.239 4.102 4.350 -0.014 0.000 0.197 46 E C 0.730 177.402 176.600 0.119 0.000 1.004 46 E CA 1.604 58.077 56.400 0.122 0.000 0.805 46 E CB 0.267 30.000 29.700 0.056 0.000 0.744 46 E HN 0.569 nan 8.360 nan 0.000 0.451 47 N N -0.501 118.123 118.700 -0.126 0.000 2.362 47 N HA 0.045 4.777 4.740 -0.014 0.000 0.204 47 N C -1.064 174.072 175.510 -0.623 0.000 1.166 47 N CA 0.447 53.182 53.050 -0.526 0.000 0.831 47 N CB 0.302 38.337 38.487 -0.753 0.000 1.008 47 N HN 0.159 nan 8.380 nan 0.000 0.472 48 Y N -0.346 120.144 120.300 0.318 0.000 2.615 48 Y HA 0.549 5.089 4.550 -0.016 0.000 0.341 48 Y C -0.472 175.629 175.900 0.335 0.000 1.089 48 Y CA -1.568 56.678 58.100 0.242 0.000 1.049 48 Y CB 1.234 39.729 38.460 0.058 0.000 1.296 48 Y HN -0.072 nan 8.280 nan 0.000 0.470 49 F N -1.770 118.382 119.950 0.337 0.000 2.668 49 F HA 0.800 5.319 4.527 -0.013 0.000 0.309 49 F C -0.924 174.941 175.800 0.109 0.000 1.117 49 F CA -1.220 56.867 58.000 0.145 0.000 0.951 49 F CB 1.184 40.188 39.000 0.008 0.000 1.323 49 F HN 0.427 nan 8.300 nan 0.000 0.451 50 T N -0.785 113.953 114.554 0.307 0.000 2.895 50 T HA 0.808 5.150 4.350 -0.014 0.000 0.283 50 T C -0.274 174.572 174.700 0.243 0.000 1.014 50 T CA 0.020 62.222 62.100 0.170 0.000 1.037 50 T CB 1.689 70.603 68.868 0.076 0.000 1.006 50 T HN 1.151 nan 8.240 nan 0.000 0.468 51 T N -1.628 113.030 114.554 0.173 0.000 2.807 51 T HA 0.628 4.970 4.350 -0.014 0.000 0.277 51 T C 0.231 174.978 174.700 0.078 0.000 1.006 51 T CA -0.498 61.700 62.100 0.164 0.000 1.006 51 T CB 0.508 69.505 68.868 0.214 0.000 1.274 51 T HN 1.183 nan 8.240 nan 0.000 0.569 52 S N 0.896 116.627 115.700 0.051 0.000 2.931 52 S HA 0.310 4.771 4.470 -0.014 0.000 0.342 52 S C 0.019 174.538 174.600 -0.135 0.000 1.220 52 S CA -0.536 57.646 58.200 -0.031 0.000 1.045 52 S CB -0.929 62.256 63.200 -0.025 0.000 0.758 52 S HN 0.875 nan 8.310 nan 0.000 0.508 53 S N 1.641 117.252 115.700 -0.148 0.000 2.685 53 S HA 0.881 5.342 4.470 -0.014 0.000 0.282 53 S C -0.421 174.073 174.600 -0.178 0.000 1.159 53 S CA -0.447 57.631 58.200 -0.203 0.000 0.833 53 S CB 1.447 64.554 63.200 -0.155 0.000 1.151 53 S HN 1.495 nan 8.310 nan 0.000 0.485 54 C N 0.020 119.211 119.300 -0.182 0.000 3.170 54 C HA 0.808 5.260 4.460 -0.014 0.000 0.319 54 C C 0.857 175.765 174.990 -0.137 0.000 1.260 54 C CA -0.531 58.392 59.018 -0.158 0.000 1.374 54 C CB 0.871 28.518 27.740 -0.154 0.000 1.739 54 C HN 0.929 nan 8.230 nan 0.000 0.479 55 S N 0.276 115.905 115.700 -0.118 0.000 2.614 55 S HA 0.576 5.038 4.470 -0.014 0.000 0.230 55 S C 0.725 175.321 174.600 -0.008 0.000 0.952 55 S CA 0.510 58.675 58.200 -0.059 0.000 0.949 55 S CB -0.786 62.383 63.200 -0.051 0.000 0.786 55 S HN 2.871 nan 8.310 nan 0.000 0.478 56 G N 1.379 110.145 108.800 -0.056 0.000 2.674 56 G HA2 0.159 4.111 3.960 -0.014 0.000 0.686 56 G HA3 0.159 4.111 3.960 -0.014 0.000 0.686 56 G C -0.955 174.006 174.900 0.102 0.000 1.195 56 G CA -0.706 44.360 45.100 -0.055 0.000 0.776 56 G HN 0.934 nan 8.290 nan 0.000 0.654 57 R N 0.083 120.659 120.500 0.126 0.000 2.643 57 R HA 0.800 5.132 4.340 -0.014 0.000 0.269 57 R C -1.183 175.239 176.300 0.204 0.000 1.037 57 R CA -1.223 54.982 56.100 0.175 0.000 0.894 57 R CB 1.438 31.798 30.300 0.100 0.000 1.238 57 R HN 0.595 nan 8.270 nan 0.000 0.459 58 I N 1.786 122.499 120.570 0.239 0.000 2.474 58 I HA 0.466 4.628 4.170 -0.014 0.000 0.294 58 I C -0.581 175.663 176.117 0.212 0.000 1.005 58 I CA -0.731 60.679 61.300 0.185 0.000 1.113 58 I CB 2.358 40.501 38.000 0.237 0.000 1.289 58 I HN 0.726 nan 8.210 nan 0.000 0.436 59 S N 3.972 119.669 115.700 -0.004 0.000 2.564 59 S HA 0.721 5.183 4.470 -0.014 0.000 0.274 59 S C -0.671 173.872 174.600 -0.096 0.000 1.124 59 S CA -0.636 57.572 58.200 0.013 0.000 0.869 59 S CB 2.538 65.870 63.200 0.220 0.000 1.105 59 S HN 0.265 nan 8.310 nan 0.000 0.472 65 H N -0.544 118.590 119.070 0.107 0.000 2.930 65 H HA 0.506 5.054 4.556 -0.013 0.000 0.371 65 H C -1.013 174.379 175.328 0.106 0.000 1.169 65 H CA -0.529 55.613 56.048 0.157 0.000 1.157 65 H CB 1.075 30.902 29.762 0.107 0.000 1.789 65 H HN 0.017 nan 8.280 nan 0.000 0.547 66 F N 1.715 121.725 119.950 0.100 0.000 2.629 66 F HA 0.286 4.805 4.527 -0.013 0.000 0.377 66 F C 1.498 177.191 175.800 -0.179 0.000 1.101 66 F CA 2.157 60.007 58.000 -0.250 0.000 1.301 66 F CB 0.010 38.790 39.000 -0.367 0.000 1.062 66 F HN 0.874 nan 8.300 nan 0.000 0.583 67 G N 3.692 111.839 108.800 -1.089 0.000 2.241 67 G HA2 -0.303 3.649 3.960 -0.014 0.000 0.244 67 G HA3 -0.303 3.649 3.960 -0.014 0.000 0.244 67 G C 0.298 174.981 174.900 -0.361 0.000 0.998 67 G CA 0.224 44.886 45.100 -0.730 0.000 0.621 67 G HN 0.788 nan 8.290 nan 0.000 0.519 68 D N 1.906 122.159 120.400 -0.245 0.000 2.713 68 D HA 0.355 4.987 4.640 -0.014 0.000 0.229 68 D C 1.056 177.272 176.300 -0.140 0.000 1.136 68 D CA 0.065 53.988 54.000 -0.128 0.000 1.010 68 D CB -0.321 40.463 40.800 -0.028 0.000 1.084 68 D HN 0.509 nan 8.370 nan 0.000 0.495 73 K N 1.956 122.215 120.400 -0.236 0.000 2.545 73 K HA 0.384 4.696 4.320 -0.014 0.000 0.252 73 K C -1.474 175.063 176.600 -0.105 0.000 0.948 73 K CA -0.431 55.832 56.287 -0.040 0.000 0.827 73 K CB 0.982 33.486 32.500 0.007 0.000 1.128 73 K HN 0.705 nan 8.250 nan 0.000 0.429 74 W N 7.195 128.462 121.300 -0.056 0.000 2.388 74 W HA 0.117 4.767 4.660 -0.017 0.000 0.308 74 W C 0.813 177.266 176.519 -0.110 0.000 1.263 74 W CA -0.364 56.921 57.345 -0.100 0.000 1.286 74 W CB 0.713 30.086 29.460 -0.145 0.000 1.294 74 W HN 0.646 nan 8.180 nan 0.000 0.493 75 L N 3.188 124.435 121.223 0.041 0.000 2.307 75 L HA 0.210 4.542 4.340 -0.014 0.000 0.211 75 L C 1.212 178.044 176.870 -0.064 0.000 1.099 75 L CA 0.520 55.366 54.840 0.011 0.000 0.816 75 L CB -0.285 41.787 42.059 0.022 0.000 0.952 75 L HN 0.353 nan 8.230 nan 0.000 0.455 76 G N 0.285 108.970 108.800 -0.191 0.000 2.731 76 G HA2 0.507 4.459 3.960 -0.014 0.000 0.298 76 G HA3 0.507 4.459 3.960 -0.014 0.000 0.298 76 G C -1.621 172.648 174.900 -1.052 0.000 1.424 76 G CA -0.338 44.353 45.100 -0.682 0.000 1.029 76 G HN -0.137 nan 8.290 nan 0.000 0.518 77 K N 1.464 121.036 120.400 -1.381 0.000 2.565 77 K HA 0.489 4.801 4.320 -0.014 0.000 0.249 77 K C -1.548 174.513 176.600 -0.898 0.000 0.958 77 K CA -0.852 54.926 56.287 -0.848 0.000 0.806 77 K CB 1.622 33.847 32.500 -0.458 0.000 1.194 77 K HN 0.519 nan 8.250 nan 0.000 0.434 78 W N 3.792 125.083 121.300 -0.014 0.000 2.883 78 W HA 0.188 4.839 4.660 -0.014 0.000 0.335 78 W C 0.189 176.695 176.519 -0.022 0.000 1.083 78 W CA -0.782 56.521 57.345 -0.070 0.000 1.233 78 W CB 1.341 30.765 29.460 -0.059 0.000 1.412 78 W HN 0.801 nan 8.180 nan 0.000 0.490 79 H N -0.601 118.603 119.070 0.224 0.000 2.503 79 H HA 0.506 5.054 4.556 -0.014 0.000 0.296 79 H C -0.101 175.326 175.328 0.164 0.000 1.097 79 H CA -0.254 55.889 56.048 0.158 0.000 1.055 79 H CB 0.282 30.089 29.762 0.075 0.000 1.580 79 H HN 0.120 nan 8.280 nan 0.000 0.546 80 R N 0.168 120.687 120.500 0.031 0.000 2.930 80 R HA 0.323 4.655 4.340 -0.014 0.000 0.257 80 R C -0.421 175.917 176.300 0.063 0.000 1.107 80 R CA -1.094 55.038 56.100 0.053 0.000 0.999 80 R CB 1.746 32.017 30.300 -0.049 0.000 1.209 80 R HN 0.399 nan 8.270 nan 0.000 0.486 81 E N 0.851 121.071 120.200 0.033 0.000 2.404 81 E HA 0.153 4.495 4.350 -0.014 0.000 0.261 81 E C -0.234 176.305 176.600 -0.102 0.000 1.074 81 E CA -0.259 56.138 56.400 -0.005 0.000 0.917 81 E CB 0.912 30.610 29.700 -0.003 0.000 0.965 81 E HN 0.268 nan 8.360 nan 0.000 0.433 82 V N -1.193 118.624 119.914 -0.163 0.000 3.103 82 V HA 0.688 4.800 4.120 -0.014 0.000 0.318 82 V C -0.174 175.795 176.094 -0.208 0.000 1.114 82 V CA -0.917 61.185 62.300 -0.330 0.000 1.020 82 V CB 1.823 33.242 31.823 -0.673 0.000 1.085 82 V HN 0.739 nan 8.190 nan 0.000 0.446 83 S N 1.143 116.714 115.700 -0.215 0.000 2.681 83 S HA 0.570 5.032 4.470 -0.014 0.000 0.299 83 S C 0.542 175.088 174.600 -0.091 0.000 1.113 83 S CA -0.577 57.564 58.200 -0.098 0.000 1.013 83 S CB 1.598 64.782 63.200 -0.027 0.000 1.076 83 S HN 0.956 nan 8.310 nan 0.000 0.534 84 L N 0.931 122.134 121.223 -0.034 0.000 2.083 84 L HA -0.001 4.331 4.340 -0.014 0.000 0.209 84 L C 2.038 178.915 176.870 0.011 0.000 1.083 84 L CA 1.800 56.625 54.840 -0.024 0.000 0.752 84 L CB -1.610 40.445 42.059 -0.007 0.000 0.899 84 L HN 0.926 nan 8.230 nan 0.000 0.433 85 Y N 0.713 120.981 120.300 -0.053 0.000 2.097 85 Y HA -0.284 4.258 4.550 -0.013 0.000 0.282 85 Y C 2.435 178.330 175.900 -0.009 0.000 1.152 85 Y CA 2.289 60.375 58.100 -0.024 0.000 1.136 85 Y CB -0.266 38.182 38.460 -0.020 0.000 0.975 85 Y HN 0.357 nan 8.280 nan 0.000 0.498 86 E N -0.615 119.526 120.200 -0.098 0.000 2.058 86 E HA -0.221 4.121 4.350 -0.014 0.000 0.194 86 E C 2.229 178.776 176.600 -0.088 0.000 0.997 86 E CA 1.912 58.219 56.400 -0.155 0.000 0.801 86 E CB -0.329 29.211 29.700 -0.268 0.000 0.746 86 E HN 0.378 nan 8.360 nan 0.000 0.450 87 V N 1.393 121.223 119.914 -0.140 0.000 2.358 87 V HA -0.244 3.868 4.120 -0.014 0.000 0.246 87 V C 2.316 178.447 176.094 0.062 0.000 1.047 87 V CA 1.415 63.743 62.300 0.046 0.000 1.035 87 V CB -0.450 31.406 31.823 0.054 0.000 0.658 87 V HN 0.254 nan 8.190 nan 0.000 0.452 88 L N -0.375 120.823 121.223 -0.041 0.000 2.083 88 L HA -0.148 4.183 4.340 -0.014 0.000 0.209 88 L C 2.731 179.555 176.870 -0.077 0.000 1.083 88 L CA 1.337 56.147 54.840 -0.051 0.000 0.752 88 L CB -0.674 41.347 42.059 -0.062 0.000 0.899 88 L HN 0.322 nan 8.230 nan 0.000 0.433 89 E N 0.275 120.364 120.200 -0.185 0.000 2.110 89 E HA -0.193 4.148 4.350 -0.014 0.000 0.193 89 E C 2.289 178.881 176.600 -0.013 0.000 0.988 89 E CA 1.386 57.687 56.400 -0.165 0.000 0.804 89 E CB -0.152 29.363 29.700 -0.307 0.000 0.745 89 E HN 0.505 nan 8.360 nan 0.000 0.458 90 A N 1.182 124.050 122.820 0.080 0.000 1.897 90 A HA -0.083 4.229 4.320 -0.014 0.000 0.215 90 A C 2.317 179.951 177.584 0.085 0.000 1.181 90 A CA 0.766 52.875 52.037 0.121 0.000 0.620 90 A CB -0.584 18.567 19.000 0.252 0.000 0.821 90 A HN 0.144 nan 8.150 nan 0.000 0.443 91 I N -0.188 120.431 120.570 0.081 0.000 2.264 91 I HA -0.278 3.884 4.170 -0.014 0.000 0.248 91 I C 2.463 178.612 176.117 0.054 0.000 1.111 91 I CA 1.787 63.120 61.300 0.054 0.000 1.382 91 I CB -0.189 37.829 38.000 0.030 0.000 1.060 91 I HN 0.380 nan 8.210 nan 0.000 0.418 92 K N 1.619 122.038 120.400 0.032 0.000 2.360 92 K HA -0.176 4.135 4.320 -0.014 0.000 0.201 92 K C 1.590 178.209 176.600 0.031 0.000 1.046 92 K CA 1.273 57.574 56.287 0.023 0.000 0.945 92 K CB 0.089 32.591 32.500 0.004 0.000 0.750 92 K HN 0.312 nan 8.250 nan 0.000 0.464 93 K N -0.278 120.148 120.400 0.045 0.000 2.404 93 K HA -0.035 4.277 4.320 -0.014 0.000 0.194 93 K C 0.078 176.714 176.600 0.059 0.000 1.023 93 K CA -0.171 56.139 56.287 0.039 0.000 1.094 93 K CB 0.015 32.537 32.500 0.037 0.000 0.841 93 K HN 0.160 nan 8.250 nan 0.000 0.523 94 H N 1.349 120.401 119.070 -0.030 0.000 2.964 94 H HA 0.067 4.615 4.556 -0.014 0.000 0.328 94 H C 0.752 176.050 175.328 -0.049 0.000 1.030 94 H CA 0.642 56.662 56.048 -0.047 0.000 1.445 94 H CB 0.508 30.226 29.762 -0.072 0.000 1.449 94 H HN -0.091 nan 8.280 nan 0.000 0.581 95 R N 2.563 122.775 120.500 -0.480 0.000 2.650 95 R HA 0.151 4.483 4.340 -0.014 0.000 0.212 95 R C -0.225 175.817 176.300 -0.430 0.000 0.904 95 R CA 0.226 56.069 56.100 -0.429 0.000 1.021 95 R CB 0.175 30.371 30.300 -0.174 0.000 1.519 95 R HN 0.532 nan 8.270 nan 0.000 0.639 96 S N -0.764 114.759 115.700 -0.295 0.000 2.588 96 S HA 0.636 5.097 4.470 -0.014 0.000 0.275 96 S C -0.252 174.385 174.600 0.061 0.000 1.130 96 S CA 0.304 58.438 58.200 -0.110 0.000 0.855 96 S CB 1.683 64.852 63.200 -0.052 0.000 1.116 96 S HN 0.590 nan 8.310 nan 0.000 0.472 97 G N 2.597 111.430 108.800 0.055 0.000 2.698 97 G HA2 -0.170 3.782 3.960 -0.014 0.000 0.233 97 G HA3 -0.170 3.782 3.960 -0.014 0.000 0.233 97 G C -0.954 174.022 174.900 0.126 0.000 1.352 97 G CA -0.233 44.910 45.100 0.072 0.000 0.879 97 G HN 0.916 nan 8.290 nan 0.000 0.567 98 Q N -0.725 119.133 119.800 0.096 0.000 2.267 98 Q HA 0.542 4.874 4.340 -0.014 0.000 0.255 98 Q C -0.101 175.874 176.000 -0.040 0.000 0.923 98 Q CA -0.630 55.199 55.803 0.043 0.000 0.925 98 Q CB 1.867 30.759 28.738 0.256 0.000 1.195 98 Q HN 0.595 nan 8.270 nan 0.000 0.417 99 L N 3.479 124.464 121.223 -0.396 0.000 2.264 99 L HA 0.434 4.766 4.340 -0.014 0.000 0.289 99 L C -1.757 174.867 176.870 -0.411 0.000 1.044 99 L CA 0.038 54.587 54.840 -0.486 0.000 0.807 99 L CB 0.374 41.821 42.059 -1.020 0.000 1.192 99 L HN 0.550 nan 8.230 nan 0.000 0.425 100 W N 4.611 125.854 121.300 -0.095 0.000 2.761 100 W HA 0.457 5.112 4.660 -0.007 0.000 0.340 100 W C -1.035 175.525 176.519 0.069 0.000 1.072 100 W CA -0.431 56.928 57.345 0.023 0.000 1.215 100 W CB 1.576 31.083 29.460 0.078 0.000 1.420 100 W HN 0.362 nan 8.180 nan 0.000 0.519 101 F N 4.563 124.661 119.950 0.248 0.000 2.388 101 F HA 0.679 5.198 4.527 -0.014 0.000 0.358 101 F C -1.031 174.929 175.800 0.267 0.000 1.122 101 F CA -0.777 57.337 58.000 0.191 0.000 1.056 101 F CB 0.339 39.387 39.000 0.081 0.000 1.155 101 F HN 0.063 nan 8.300 nan 0.000 0.461 102 L N 6.637 127.835 121.223 -0.042 0.000 2.354 102 L HA 0.747 5.079 4.340 -0.014 0.000 0.269 102 L C -1.144 175.741 176.870 0.026 0.000 1.005 102 L CA -1.292 53.611 54.840 0.105 0.000 0.819 102 L CB 2.050 44.176 42.059 0.111 0.000 1.311 102 L HN 0.259 nan 8.230 nan 0.000 0.423 103 V N 2.715 122.741 119.914 0.186 0.000 2.531 103 V HA 0.610 4.721 4.120 -0.014 0.000 0.301 103 V C -0.411 175.839 176.094 0.261 0.000 1.034 103 V CA -0.688 61.757 62.300 0.241 0.000 0.865 103 V CB 1.904 33.918 31.823 0.318 0.000 0.995 103 V HN 0.642 nan 8.190 nan 0.000 0.424 104 R N 2.030 122.666 120.500 0.227 0.000 2.686 104 R HA 0.562 4.894 4.340 -0.014 0.000 0.286 104 R C -0.130 176.106 176.300 -0.107 0.000 0.969 104 R CA -0.568 55.602 56.100 0.116 0.000 0.898 104 R CB 2.152 32.490 30.300 0.064 0.000 1.183 104 R HN 0.750 nan 8.270 nan 0.000 0.456 105 S N 2.374 117.909 115.700 -0.275 0.000 2.584 105 S HA 0.325 4.787 4.470 -0.014 0.000 0.270 105 S C -2.117 172.183 174.600 -0.501 0.000 1.346 105 S CA -0.810 56.888 58.200 -0.838 0.000 1.018 105 S CB 0.435 63.441 63.200 -0.323 0.000 0.899 105 S HN 0.227 nan 8.310 nan 0.000 0.542 106 P HA 0.367 nan 4.420 nan 0.000 0.272 106 P C -0.999 176.210 177.300 -0.153 0.000 1.230 106 P CA -0.065 62.903 63.100 -0.220 0.000 0.788 106 P CB 0.302 31.944 31.700 -0.097 0.000 0.949 107 I N 1.970 122.438 120.570 -0.170 0.000 2.512 107 I HA 0.337 4.499 4.170 -0.014 0.000 0.287 107 I C -0.590 175.378 176.117 -0.249 0.000 1.069 107 I CA -0.587 60.603 61.300 -0.184 0.000 1.056 107 I CB 1.405 39.285 38.000 -0.200 0.000 1.229 107 I HN 0.036 nan 8.210 nan 0.000 0.429 108 L N 5.690 126.784 121.223 -0.215 0.000 2.346 108 L HA 0.546 4.878 4.340 -0.014 0.000 0.276 108 L C -0.670 176.183 176.870 -0.030 0.000 1.006 108 L CA -0.644 54.084 54.840 -0.187 0.000 0.817 108 L CB 1.750 43.680 42.059 -0.215 0.000 1.272 108 L HN 0.545 nan 8.230 nan 0.000 0.421 109 H N 2.033 121.043 119.070 -0.100 0.000 2.511 109 H HA 0.585 5.134 4.556 -0.011 0.000 0.328 109 H C -1.056 174.212 175.328 -0.100 0.000 1.044 109 H CA -0.868 55.128 56.048 -0.087 0.000 1.212 109 H CB 2.391 32.121 29.762 -0.054 0.000 1.428 109 H HN 0.234 nan 8.280 nan 0.000 0.483 110 V N 2.967 122.863 119.914 -0.029 0.000 2.531 110 V HA 0.367 4.479 4.120 -0.014 0.000 0.301 110 V C 0.551 176.479 176.094 -0.276 0.000 1.034 110 V CA -0.922 61.295 62.300 -0.139 0.000 0.865 110 V CB 1.814 33.560 31.823 -0.127 0.000 0.995 110 V HN 0.941 nan 8.190 nan 0.000 0.424 111 G N 2.754 111.124 108.800 -0.718 0.000 2.444 111 G HA2 0.670 4.622 3.960 -0.014 0.000 0.268 111 G HA3 0.670 4.622 3.960 -0.014 0.000 0.268 111 G C -0.319 174.346 174.900 -0.391 0.000 1.203 111 G CA 0.110 44.643 45.100 -0.944 0.000 0.835 111 G HN 1.167 nan 8.290 nan 0.000 0.543 112 A N 1.785 124.579 122.820 -0.042 0.000 2.401 112 A HA 0.640 4.952 4.320 -0.014 0.000 0.310 112 A C 0.977 178.594 177.584 0.054 0.000 1.075 112 A CA -0.713 51.342 52.037 0.031 0.000 0.746 112 A CB 1.780 20.818 19.000 0.063 0.000 1.277 112 A HN 0.727 nan 8.150 nan 0.000 0.425 113 K N 0.219 120.317 120.400 -0.502 0.000 2.155 113 K HA -0.024 4.288 4.320 -0.014 0.000 0.203 113 K C 0.644 177.143 176.600 -0.168 0.000 1.052 113 K CA 1.879 57.724 56.287 -0.737 0.000 0.948 113 K CB 0.002 31.685 32.500 -1.363 0.000 0.728 113 K HN 0.895 nan 8.250 nan 0.000 0.448 114 T N -3.171 111.359 114.554 -0.040 0.000 2.865 114 T HA 0.182 4.524 4.350 -0.014 0.000 0.294 114 T C 0.543 175.362 174.700 0.199 0.000 1.119 114 T CA -0.938 61.212 62.100 0.085 0.000 1.007 114 T CB 1.154 69.969 68.868 -0.088 0.000 1.225 114 T HN -0.020 nan 8.240 nan 0.000 0.515 115 L N 0.769 122.132 121.223 0.232 0.000 2.083 115 L HA 0.138 4.470 4.340 -0.014 0.000 0.209 115 L C 2.533 179.429 176.870 0.043 0.000 1.083 115 L CA 2.110 57.020 54.840 0.116 0.000 0.752 115 L CB -0.919 41.190 42.059 0.084 0.000 0.899 115 L HN 0.969 nan 8.230 nan 0.000 0.433 116 E N -0.858 119.355 120.200 0.022 0.000 2.077 116 E HA -0.238 4.104 4.350 -0.014 0.000 0.193 116 E C 1.604 178.217 176.600 0.021 0.000 0.989 116 E CA 1.400 57.804 56.400 0.007 0.000 0.800 116 E CB -0.011 29.682 29.700 -0.013 0.000 0.746 116 E HN 0.562 nan 8.360 nan 0.000 0.452 117 D N 0.230 120.630 120.400 -0.000 0.000 2.117 117 D HA -0.146 4.486 4.640 -0.014 0.000 0.197 117 D C 1.837 178.243 176.300 0.176 0.000 0.987 117 D CA 1.248 55.263 54.000 0.025 0.000 0.829 117 D CB -0.244 40.415 40.800 -0.235 0.000 0.961 117 D HN 0.288 nan 8.370 nan 0.000 0.460 118 A N 0.849 123.735 122.820 0.109 0.000 1.877 118 A HA -0.141 4.171 4.320 -0.014 0.000 0.216 118 A C 2.566 180.187 177.584 0.062 0.000 1.186 118 A CA 1.289 53.386 52.037 0.100 0.000 0.620 118 A CB -0.801 18.208 19.000 0.014 0.000 0.822 118 A HN 0.143 nan 8.150 nan 0.000 0.443 119 V N 0.141 120.080 119.914 0.041 0.000 2.407 119 V HA -0.270 3.842 4.120 -0.014 0.000 0.248 119 V C 2.419 178.533 176.094 0.034 0.000 1.055 119 V CA 2.312 64.628 62.300 0.026 0.000 1.049 119 V CB -0.707 31.126 31.823 0.017 0.000 0.662 119 V HN 0.539 nan 8.190 nan 0.000 0.455 120 K N -0.322 120.112 120.400 0.057 0.000 2.057 120 K HA -0.185 4.127 4.320 -0.014 0.000 0.207 120 K C 2.104 178.725 176.600 0.034 0.000 1.049 120 K CA 1.497 57.818 56.287 0.057 0.000 0.931 120 K CB -0.356 32.198 32.500 0.091 0.000 0.714 120 K HN 0.308 nan 8.250 nan 0.000 0.440 121 L N 0.838 122.079 121.223 0.031 0.000 2.056 121 L HA -0.120 4.211 4.340 -0.014 0.000 0.207 121 L C 1.957 178.793 176.870 -0.056 0.000 1.078 121 L CA 1.403 56.193 54.840 -0.084 0.000 0.749 121 L CB -0.278 41.658 42.059 -0.204 0.000 0.901 121 L HN -0.112 nan 8.230 nan 0.000 0.433 122 V N 0.441 120.344 119.914 -0.019 0.000 2.295 122 V HA -0.334 3.778 4.120 -0.014 0.000 0.246 122 V C 2.252 178.354 176.094 0.014 0.000 1.049 122 V CA 2.356 64.654 62.300 -0.004 0.000 1.024 122 V CB -0.942 30.885 31.823 0.006 0.000 0.648 122 V HN 0.585 nan 8.190 nan 0.000 0.447 123 N N -0.124 118.585 118.700 0.015 0.000 2.166 123 N HA -0.191 4.541 4.740 -0.014 0.000 0.186 123 N C 1.755 177.279 175.510 0.023 0.000 1.019 123 N CA 1.215 54.278 53.050 0.021 0.000 0.856 123 N CB -0.182 38.316 38.487 0.019 0.000 0.993 123 N HN 0.355 nan 8.380 nan 0.000 0.426 124 L N 1.217 122.447 121.223 0.012 0.000 2.056 124 L HA -0.001 4.331 4.340 -0.014 0.000 0.207 124 L C 2.181 179.074 176.870 0.040 0.000 1.078 124 L CA 1.340 56.188 54.840 0.013 0.000 0.749 124 L CB -0.695 41.355 42.059 -0.015 0.000 0.901 124 L HN 0.065 nan 8.230 nan 0.000 0.433 125 A N -0.939 121.901 122.820 0.033 0.000 1.877 125 A HA -0.152 4.160 4.320 -0.014 0.000 0.216 125 A C 2.261 179.959 177.584 0.190 0.000 1.186 125 A CA 2.030 54.128 52.037 0.102 0.000 0.620 125 A CB -1.193 17.813 19.000 0.010 0.000 0.822 125 A HN 0.304 nan 8.150 nan 0.000 0.443 126 V N 1.082 121.065 119.914 0.115 0.000 2.392 126 V HA -0.264 3.847 4.120 -0.014 0.000 0.249 126 V C 2.982 179.114 176.094 0.063 0.000 1.059 126 V CA 2.420 64.777 62.300 0.094 0.000 1.051 126 V CB -0.950 30.908 31.823 0.058 0.000 0.658 126 V HN 0.842 nan 8.190 nan 0.000 0.455 127 S N -1.351 114.383 115.700 0.056 0.000 2.447 127 S HA -0.186 4.276 4.470 -0.014 0.000 0.233 127 S C 1.647 176.268 174.600 0.036 0.000 1.006 127 S CA 1.500 59.721 58.200 0.035 0.000 0.957 127 S CB -0.853 62.365 63.200 0.030 0.000 0.773 127 S HN 0.586 nan 8.310 nan 0.000 0.507 128 C N 1.191 120.540 119.300 0.081 0.000 2.697 128 C HA 0.637 5.089 4.460 -0.014 0.000 0.267 128 C C 1.944 176.905 174.990 -0.047 0.000 1.278 128 C CA -0.165 58.900 59.018 0.078 0.000 1.708 128 C CB -1.112 26.749 27.740 0.202 0.000 1.860 128 C HN 0.889 nan 8.230 nan 0.000 0.589 129 G N -0.135 108.617 108.800 -0.081 0.000 2.168 129 G HA2 -0.198 3.753 3.960 -0.014 0.000 0.197 129 G HA3 -0.198 3.753 3.960 -0.014 0.000 0.197 129 G C -0.157 174.525 174.900 -0.363 0.000 0.997 129 G CA -0.515 44.436 45.100 -0.247 0.000 0.658 129 G HN 0.414 nan 8.290 nan 0.000 0.513 130 F N 1.748 121.697 119.950 -0.003 0.000 2.344 130 F HA 0.470 4.987 4.527 -0.015 0.000 0.344 130 F C 1.572 177.361 175.800 -0.020 0.000 1.140 130 F CA -0.891 57.109 58.000 -0.001 0.000 1.256 130 F CB 1.137 40.143 39.000 0.011 0.000 1.573 130 F HN -0.177 nan 8.300 nan 0.000 0.547 131 K N 0.457 120.860 120.400 0.005 0.000 2.209 131 K HA -0.117 4.195 4.320 -0.014 0.000 0.204 131 K C 0.613 177.238 176.600 0.042 0.000 1.048 131 K CA 1.104 57.358 56.287 -0.056 0.000 0.940 131 K CB -0.161 32.205 32.500 -0.223 0.000 0.729 131 K HN 0.435 nan 8.250 nan 0.000 0.451 132 Y N 1.174 121.540 120.300 0.110 0.000 2.740 132 Y HA 0.151 4.699 4.550 -0.002 0.000 0.356 132 Y C 0.286 176.229 175.900 0.072 0.000 1.101 132 Y CA -0.802 57.348 58.100 0.083 0.000 1.477 132 Y CB -0.465 38.043 38.460 0.080 0.000 1.296 132 Y HN -0.234 nan 8.280 nan 0.000 0.507 133 S N 1.737 117.561 115.700 0.206 0.000 2.554 133 S HA 0.584 5.046 4.470 -0.014 0.000 0.278 133 S C -0.009 174.637 174.600 0.077 0.000 1.242 133 S CA -0.584 57.685 58.200 0.115 0.000 1.051 133 S CB 1.103 64.354 63.200 0.084 0.000 0.986 133 S HN 0.701 nan 8.310 nan 0.000 0.502 134 N N 0.201 118.922 118.700 0.035 0.000 3.387 134 N HA 0.328 5.060 4.740 -0.014 0.000 0.294 134 N C -1.861 173.635 175.510 -0.024 0.000 1.519 134 N CA -0.836 52.221 53.050 0.012 0.000 0.875 134 N CB 0.215 38.714 38.487 0.020 0.000 1.657 134 N HN 0.408 nan 8.380 nan 0.000 0.527 135 I N 0.975 121.523 120.570 -0.037 0.000 2.291 135 I HA 0.231 4.393 4.170 -0.014 0.000 0.290 135 I C 1.404 177.473 176.117 -0.081 0.000 1.050 135 I CA -0.493 60.765 61.300 -0.071 0.000 1.245 135 I CB 1.171 39.125 38.000 -0.077 0.000 1.405 135 I HN 0.667 nan 8.210 nan 0.000 0.478 136 K N 4.563 124.899 120.400 -0.108 0.000 2.062 136 K HA -0.020 4.292 4.320 -0.014 0.000 0.205 136 K C 0.363 176.892 176.600 -0.118 0.000 1.051 136 K CA 0.982 57.197 56.287 -0.119 0.000 0.941 136 K CB 0.348 32.736 32.500 -0.186 0.000 0.719 136 K HN 0.723 nan 8.250 nan 0.000 0.440 137 S N -0.571 115.046 115.700 -0.137 0.000 2.547 137 S HA 0.525 4.987 4.470 -0.014 0.000 0.270 137 S C -0.792 173.716 174.600 -0.153 0.000 1.150 137 S CA -1.111 57.016 58.200 -0.122 0.000 0.850 137 S CB 1.522 64.655 63.200 -0.112 0.000 1.118 137 S HN 0.125 nan 8.310 nan 0.000 0.461 138 I N 2.497 122.989 120.570 -0.130 0.000 2.500 138 I HA 0.518 4.680 4.170 -0.014 0.000 0.286 138 I C -0.029 176.045 176.117 -0.072 0.000 1.063 138 I CA -0.373 60.819 61.300 -0.180 0.000 1.062 138 I CB 1.981 39.873 38.000 -0.181 0.000 1.223 138 I HN 0.949 nan 8.210 nan 0.000 0.435 139 S N 3.468 119.143 115.700 -0.042 0.000 2.874 139 S HA 0.475 4.936 4.470 -0.014 0.000 0.318 139 S C 0.374 175.046 174.600 0.120 0.000 1.109 139 S CA -0.764 57.458 58.200 0.037 0.000 0.878 139 S CB 1.588 64.805 63.200 0.029 0.000 1.307 139 S HN 0.502 nan 8.310 nan 0.000 0.592 140 N N 0.386 119.158 118.700 0.120 0.000 2.463 140 N HA 0.155 4.887 4.740 -0.014 0.000 0.181 140 N C 1.051 176.663 175.510 0.170 0.000 1.078 140 N CA 0.547 53.690 53.050 0.155 0.000 0.902 140 N CB -0.169 38.377 38.487 0.099 0.000 0.970 140 N HN 0.550 nan 8.380 nan 0.000 0.451 141 K N 0.436 120.922 120.400 0.144 0.000 2.202 141 K HA 0.082 4.394 4.320 -0.014 0.000 0.201 141 K C 0.376 177.111 176.600 0.225 0.000 1.051 141 K CA 0.736 57.110 56.287 0.144 0.000 0.977 141 K CB 0.433 32.986 32.500 0.088 0.000 0.792 141 K HN 0.207 nan 8.250 nan 0.000 0.469 142 K N -0.192 120.337 120.400 0.216 0.000 2.658 142 K HA 0.310 4.622 4.320 -0.014 0.000 0.293 142 K C -1.809 174.777 176.600 -0.023 0.000 1.026 142 K CA -0.854 55.584 56.287 0.251 0.000 0.871 142 K CB 1.001 33.695 32.500 0.323 0.000 1.524 142 K HN -0.053 nan 8.250 nan 0.000 0.400 143 L N 2.110 123.233 121.223 -0.166 0.000 2.319 143 L HA 0.507 4.839 4.340 -0.014 0.000 0.281 143 L C -1.301 175.441 176.870 -0.213 0.000 1.005 143 L CA -1.082 53.513 54.840 -0.409 0.000 0.828 143 L CB 1.096 42.646 42.059 -0.848 0.000 1.227 143 L HN 0.540 nan 8.230 nan 0.000 0.415 144 I N 5.815 126.270 120.570 -0.192 0.000 2.377 144 I HA 0.345 4.507 4.170 -0.014 0.000 0.293 144 I C -0.037 175.977 176.117 -0.171 0.000 0.987 144 I CA -0.569 60.621 61.300 -0.183 0.000 1.185 144 I CB 1.782 39.655 38.000 -0.213 0.000 1.341 144 I HN 0.259 nan 8.210 nan 0.000 0.455 145 V N 6.155 125.986 119.914 -0.138 0.000 2.472 145 V HA 0.316 4.428 4.120 -0.014 0.000 0.290 145 V C 0.195 176.242 176.094 -0.079 0.000 1.037 145 V CA -0.646 61.596 62.300 -0.097 0.000 0.908 145 V CB 1.932 33.712 31.823 -0.071 0.000 0.985 145 V HN 0.738 nan 8.190 nan 0.000 0.454 146 E N 4.509 124.680 120.200 -0.048 0.000 2.171 146 E HA 0.582 4.923 4.350 -0.014 0.000 0.271 146 E C -1.352 175.254 176.600 0.011 0.000 0.916 146 E CA -0.612 55.812 56.400 0.040 0.000 0.774 146 E CB 1.490 31.218 29.700 0.046 0.000 1.128 146 E HN 0.618 nan 8.360 nan 0.000 0.403 147 I N 4.652 125.203 120.570 -0.032 0.000 2.362 147 I HA 0.500 4.662 4.170 -0.014 0.000 0.289 147 I C -0.083 175.982 176.117 -0.086 0.000 0.994 147 I CA -0.603 60.620 61.300 -0.128 0.000 1.158 147 I CB 1.563 39.350 38.000 -0.355 0.000 1.315 147 I HN 0.462 nan 8.210 nan 0.000 0.451 148 R N 3.625 124.190 120.500 0.107 0.000 2.663 148 R HA 0.507 4.839 4.340 -0.014 0.000 0.267 148 R C -1.468 175.088 176.300 0.426 0.000 1.038 148 R CA -0.397 55.845 56.100 0.237 0.000 0.886 148 R CB 2.356 32.768 30.300 0.187 0.000 1.249 148 R HN 0.621 nan 8.270 nan 0.000 0.463 149 S N -0.760 115.170 115.700 0.383 0.000 2.722 149 S HA 0.247 4.709 4.470 -0.014 0.000 0.292 149 S C 1.085 175.801 174.600 0.192 0.000 1.135 149 S CA -0.061 58.271 58.200 0.219 0.000 1.003 149 S CB 1.467 64.775 63.200 0.180 0.000 1.067 149 S HN 0.681 nan 8.310 nan 0.000 0.546 150 T N -0.227 114.305 114.554 -0.037 0.000 3.054 150 T HA 0.200 4.541 4.350 -0.014 0.000 0.259 150 T C 0.201 175.018 174.700 0.194 0.000 1.092 150 T CA 0.198 62.267 62.100 -0.052 0.000 1.121 150 T CB -0.302 68.333 68.868 -0.389 0.000 0.912 150 T HN 0.471 nan 8.240 nan 0.000 0.489 151 E N 2.582 122.927 120.200 0.242 0.000 2.414 151 E HA 0.452 4.793 4.350 -0.014 0.000 0.263 151 E C 0.498 177.333 176.600 0.391 0.000 1.000 151 E CA 0.198 56.761 56.400 0.271 0.000 0.914 151 E CB 0.446 30.248 29.700 0.170 0.000 0.948 151 E HN 0.789 nan 8.360 nan 0.000 0.444 155 V N 2.064 122.305 119.914 0.545 0.000 2.448 155 V HA 0.324 4.435 4.120 -0.014 0.000 0.295 155 V C 0.078 176.198 176.094 0.043 0.000 1.025 155 V CA -0.847 61.622 62.300 0.281 0.000 0.859 155 V CB 2.103 33.986 31.823 0.100 0.000 0.988 155 V HN 0.406 nan 8.190 nan 0.000 0.431 156 L N 5.561 126.543 121.223 -0.401 0.000 2.361 156 L HA 0.332 4.664 4.340 -0.014 0.000 0.278 156 L C 0.607 177.286 176.870 -0.319 0.000 1.113 156 L CA 0.747 55.069 54.840 -0.864 0.000 0.849 156 L CB 0.479 42.039 42.059 -0.832 0.000 1.155 156 L HN 0.631 nan 8.230 nan 0.000 0.452 157 L N 4.732 125.737 121.223 -0.363 0.000 2.515 157 L HA 0.511 4.843 4.340 -0.014 0.000 0.223 157 L C 0.955 177.568 176.870 -0.427 0.000 1.079 157 L CA 0.371 55.064 54.840 -0.247 0.000 0.857 157 L CB -0.095 41.840 42.059 -0.206 0.000 1.050 157 L HN 0.837 nan 8.230 nan 0.000 0.476 158 G N -0.177 108.200 108.800 -0.705 0.000 2.320 158 G HA2 0.392 4.344 3.960 -0.014 0.000 0.296 158 G HA3 0.392 4.344 3.960 -0.014 0.000 0.296 158 G C -1.820 172.575 174.900 -0.841 0.000 1.306 158 G CA -0.587 43.717 45.100 -1.326 0.000 0.836 158 G HN -0.034 nan 8.290 nan 0.000 0.517 159 E N 0.470 120.312 120.200 -0.597 0.000 2.321 159 E HA 0.332 4.674 4.350 -0.014 0.000 0.281 159 E C -0.704 175.935 176.600 0.064 0.000 0.910 159 E CA -1.078 55.286 56.400 -0.060 0.000 0.770 159 E CB 1.831 31.599 29.700 0.112 0.000 1.225 159 E HN 0.477 nan 8.360 nan 0.000 0.417 160 N N 1.607 120.360 118.700 0.088 0.000 2.714 160 N HA -0.273 4.459 4.740 -0.014 0.000 0.252 160 N C 0.677 176.071 175.510 -0.193 0.000 1.014 160 N CA 1.603 54.614 53.050 -0.065 0.000 0.735 160 N CB -0.951 37.524 38.487 -0.019 0.000 0.924 160 N HN 1.081 nan 8.380 nan 0.000 0.540 161 G N -0.666 107.856 108.800 -0.464 0.000 2.258 161 G HA2 -0.333 3.619 3.960 -0.014 0.000 0.233 161 G HA3 -0.333 3.619 3.960 -0.014 0.000 0.233 161 G C -0.157 174.673 174.900 -0.116 0.000 1.006 161 G CA 0.475 45.337 45.100 -0.396 0.000 0.620 161 G HN 0.609 nan 8.290 nan 0.000 0.511 162 E N 1.043 121.196 120.200 -0.078 0.000 2.283 162 E HA 0.500 4.842 4.350 -0.014 0.000 0.278 162 E C -0.113 176.321 176.600 -0.277 0.000 1.027 162 E CA -0.800 55.541 56.400 -0.099 0.000 0.843 162 E CB 0.352 30.039 29.700 -0.022 0.000 1.062 162 E HN 0.141 nan 8.360 nan 0.000 0.401 163 I N 5.167 125.625 120.570 -0.186 0.000 2.359 163 I HA 0.099 4.261 4.170 -0.014 0.000 0.294 163 I C 0.282 176.327 176.117 -0.120 0.000 0.987 163 I CA -0.368 60.786 61.300 -0.243 0.000 1.225 163 I CB 0.723 38.673 38.000 -0.083 0.000 1.366 163 I HN 0.665 nan 8.210 nan 0.000 0.466 164 F N 4.442 124.379 119.950 -0.022 0.000 2.714 164 F HA 0.104 4.622 4.527 -0.015 0.000 0.294 164 F C 0.945 176.757 175.800 0.019 0.000 1.120 164 F CA -0.227 57.764 58.000 -0.015 0.000 1.398 164 F CB -0.495 38.481 39.000 -0.039 0.000 1.120 164 F HN 0.280 nan 8.300 nan 0.000 0.589 165 V N -1.840 118.182 119.914 0.180 0.000 2.975 165 V HA 1.000 5.111 4.120 -0.014 0.000 0.318 165 V C 0.271 176.426 176.094 0.102 0.000 1.077 165 V CA -0.610 61.798 62.300 0.180 0.000 1.000 165 V CB 1.074 32.999 31.823 0.170 0.000 1.066 165 V HN 0.077 nan 8.190 nan 0.000 0.452 166 G N 0.368 109.237 108.800 0.114 0.000 2.887 166 G HA2 0.451 4.403 3.960 -0.014 0.000 0.277 166 G HA3 0.451 4.403 3.960 -0.014 0.000 0.277 166 G C 0.175 175.103 174.900 0.047 0.000 1.346 166 G CA 0.153 45.292 45.100 0.065 0.000 1.058 166 G HN 0.951 nan 8.290 nan 0.000 0.535 167 E N -1.073 119.144 120.200 0.028 0.000 2.150 167 E HA -0.124 4.218 4.350 -0.014 0.000 0.193 167 E C 1.999 178.607 176.600 0.013 0.000 0.985 167 E CA 1.274 57.681 56.400 0.010 0.000 0.814 167 E CB 0.128 29.833 29.700 0.009 0.000 0.752 167 E HN 0.465 nan 8.360 nan 0.000 0.466 168 E N -0.115 120.106 120.200 0.036 0.000 2.047 168 E HA -0.216 4.126 4.350 -0.014 0.000 0.191 168 E C 1.774 178.424 176.600 0.084 0.000 0.987 168 E CA 1.244 57.670 56.400 0.042 0.000 0.799 168 E CB -0.563 29.160 29.700 0.038 0.000 0.752 168 E HN 0.358 nan 8.360 nan 0.000 0.449 169 Y N 0.435 120.705 120.300 -0.050 0.000 2.181 169 Y HA -0.115 4.427 4.550 -0.014 0.000 0.288 169 Y C 2.047 177.887 175.900 -0.100 0.000 1.146 169 Y CA 1.455 59.516 58.100 -0.066 0.000 1.164 169 Y CB -0.793 37.634 38.460 -0.055 0.000 0.982 169 Y HN 0.216 nan 8.280 nan 0.000 0.515 170 L N 1.253 122.395 121.223 -0.135 0.000 2.083 170 L HA -0.224 4.108 4.340 -0.014 0.000 0.209 170 L C 2.260 178.991 176.870 -0.232 0.000 1.083 170 L CA 2.175 56.847 54.840 -0.279 0.000 0.752 170 L CB -1.197 40.761 42.059 -0.168 0.000 0.899 170 L HN 0.419 nan 8.230 nan 0.000 0.433 171 N N -0.812 117.818 118.700 -0.116 0.000 2.120 171 N HA -0.207 4.525 4.740 -0.014 0.000 0.188 171 N C 1.632 177.083 175.510 -0.098 0.000 1.024 171 N CA 1.009 54.005 53.050 -0.090 0.000 0.852 171 N CB 0.121 38.584 38.487 -0.041 0.000 1.003 171 N HN 0.291 nan 8.380 nan 0.000 0.424 172 K N 1.069 121.426 120.400 -0.073 0.000 2.057 172 K HA -0.030 4.282 4.320 -0.014 0.000 0.206 172 K C 2.161 178.684 176.600 -0.128 0.000 1.050 172 K CA 0.544 56.801 56.287 -0.050 0.000 0.935 172 K CB -0.420 32.107 32.500 0.045 0.000 0.715 172 K HN 0.360 nan 8.250 nan 0.000 0.439 173 I N 0.692 121.095 120.570 -0.280 0.000 2.226 173 I HA -0.241 3.921 4.170 -0.014 0.000 0.245 173 I C 2.273 178.151 176.117 -0.398 0.000 1.100 173 I CA 0.839 61.880 61.300 -0.433 0.000 1.374 173 I CB -0.287 37.230 38.000 -0.805 0.000 1.057 173 I HN -0.170 nan 8.210 nan 0.000 0.413 174 V N 0.678 120.376 119.914 -0.360 0.000 2.407 174 V HA -0.285 3.827 4.120 -0.014 0.000 0.248 174 V C 2.476 178.525 176.094 -0.075 0.000 1.055 174 V CA 1.977 64.168 62.300 -0.183 0.000 1.049 174 V CB -0.594 31.145 31.823 -0.140 0.000 0.662 174 V HN 0.487 nan 8.190 nan 0.000 0.455 175 E N 0.074 120.223 120.200 -0.083 0.000 2.031 175 E HA -0.221 4.120 4.350 -0.014 0.000 0.193 175 E C 2.266 178.846 176.600 -0.034 0.000 0.994 175 E CA 1.627 57.997 56.400 -0.049 0.000 0.800 175 E CB -0.033 29.640 29.700 -0.045 0.000 0.752 175 E HN 0.432 nan 8.360 nan 0.000 0.447 176 I N 1.234 121.782 120.570 -0.037 0.000 2.226 176 I HA -0.216 3.946 4.170 -0.014 0.000 0.245 176 I C 2.621 178.744 176.117 0.010 0.000 1.100 176 I CA 1.252 62.541 61.300 -0.017 0.000 1.374 176 I CB -1.584 36.410 38.000 -0.009 0.000 1.057 176 I HN 0.165 nan 8.210 nan 0.000 0.413 177 A N 1.258 124.113 122.820 0.059 0.000 1.908 177 A HA -0.226 4.086 4.320 -0.014 0.000 0.218 177 A C 2.074 179.710 177.584 0.087 0.000 1.181 177 A CA 1.931 54.068 52.037 0.167 0.000 0.627 177 A CB -0.702 18.540 19.000 0.404 0.000 0.818 177 A HN 0.422 nan 8.150 nan 0.000 0.445 178 N N 0.397 119.125 118.700 0.046 0.000 2.244 178 N HA -0.103 4.629 4.740 -0.014 0.000 0.183 178 N C 1.030 176.522 175.510 -0.029 0.000 1.016 178 N CA 1.355 54.413 53.050 0.012 0.000 0.866 178 N CB -0.390 38.095 38.487 -0.004 0.000 0.980 178 N HN 0.453 nan 8.380 nan 0.000 0.430 179 D N 1.076 121.448 120.400 -0.047 0.000 2.117 179 D HA -0.057 4.575 4.640 -0.014 0.000 0.198 179 D C 0.928 177.133 176.300 -0.159 0.000 0.982 179 D CA 0.762 54.714 54.000 -0.080 0.000 0.828 179 D CB -0.038 40.721 40.800 -0.067 0.000 0.967 179 D HN 0.381 nan 8.370 nan 0.000 0.464 183 R N 0.187 120.588 120.500 -0.165 0.000 2.081 183 R HA -0.020 4.312 4.340 -0.014 0.000 0.235 183 R C 1.676 177.946 176.300 -0.050 0.000 1.131 183 R CA 1.896 57.899 56.100 -0.162 0.000 0.960 183 R CB -0.253 29.886 30.300 -0.268 0.000 0.856 183 R HN 0.049 nan 8.270 nan 0.000 0.436 184 F N 1.608 121.556 119.950 -0.002 0.000 2.102 184 F HA -0.177 4.343 4.527 -0.012 0.000 0.298 184 F C 2.235 178.072 175.800 0.062 0.000 1.105 184 F CA 1.173 59.189 58.000 0.027 0.000 1.239 184 F CB -0.517 38.534 39.000 0.085 0.000 0.991 184 F HN -0.173 nan 8.300 nan 0.000 0.474 185 K N 0.673 121.226 120.400 0.255 0.000 2.097 185 K HA -0.154 4.158 4.320 -0.014 0.000 0.206 185 K C 1.916 178.590 176.600 0.122 0.000 1.049 185 K CA 1.249 57.641 56.287 0.174 0.000 0.933 185 K CB -0.702 31.878 32.500 0.133 0.000 0.717 185 K HN 0.397 nan 8.250 nan 0.000 0.442 186 E N 0.885 121.132 120.200 0.078 0.000 2.072 186 E HA -0.120 4.222 4.350 -0.014 0.000 0.191 186 E C 1.991 178.619 176.600 0.047 0.000 0.985 186 E CA 1.093 57.519 56.400 0.043 0.000 0.801 186 E CB -0.004 29.698 29.700 0.002 0.000 0.750 186 E HN 0.263 nan 8.360 nan 0.000 0.452 187 K N 0.507 120.923 120.400 0.026 0.000 2.097 187 K HA -0.098 4.213 4.320 -0.014 0.000 0.206 187 K C 2.163 178.909 176.600 0.244 0.000 1.049 187 K CA 0.821 57.090 56.287 -0.029 0.000 0.933 187 K CB -0.070 32.164 32.500 -0.442 0.000 0.717 187 K HN 0.103 nan 8.250 nan 0.000 0.442 188 L N 1.065 122.481 121.223 0.321 0.000 2.056 188 L HA -0.183 4.149 4.340 -0.014 0.000 0.207 188 L C 2.244 179.216 176.870 0.169 0.000 1.078 188 L CA 1.352 56.378 54.840 0.310 0.000 0.749 188 L CB -0.264 41.928 42.059 0.221 0.000 0.901 188 L HN 0.108 nan 8.230 nan 0.000 0.433 189 K N -0.244 120.231 120.400 0.124 0.000 2.097 189 K HA -0.135 4.177 4.320 -0.014 0.000 0.205 189 K C 2.264 178.909 176.600 0.076 0.000 1.050 189 K CA 1.072 57.408 56.287 0.081 0.000 0.938 189 K CB -0.085 32.453 32.500 0.063 0.000 0.718 189 K HN 0.231 nan 8.250 nan 0.000 0.442 190 R N 0.646 121.198 120.500 0.086 0.000 2.073 190 R HA -0.133 4.199 4.340 -0.014 0.000 0.234 190 R C 2.345 178.698 176.300 0.088 0.000 1.134 190 R CA 1.107 57.250 56.100 0.072 0.000 0.952 190 R CB -0.430 29.905 30.300 0.058 0.000 0.850 190 R HN 0.087 nan 8.270 nan 0.000 0.433 191 L N 1.525 122.834 121.223 0.144 0.000 2.042 191 L HA -0.189 4.142 4.340 -0.014 0.000 0.210 191 L C 2.146 179.043 176.870 0.045 0.000 1.076 191 L CA 1.884 56.793 54.840 0.116 0.000 0.749 191 L CB -0.540 41.611 42.059 0.154 0.000 0.893 191 L HN 0.190 nan 8.230 nan 0.000 0.432 192 E N -0.861 119.366 120.200 0.045 0.000 2.085 192 E HA -0.243 4.098 4.350 -0.014 0.000 0.194 192 E C 2.149 178.762 176.600 0.021 0.000 0.994 192 E CA 1.469 57.882 56.400 0.022 0.000 0.801 192 E CB -0.129 29.587 29.700 0.027 0.000 0.743 192 E HN 0.725 nan 8.360 nan 0.000 0.453 193 S N -0.316 115.402 115.700 0.030 0.000 2.428 193 S HA -0.031 4.431 4.470 -0.014 0.000 0.230 193 S C 1.660 176.273 174.600 0.022 0.000 1.014 193 S CA 0.526 58.742 58.200 0.025 0.000 0.957 193 S CB 0.088 63.304 63.200 0.027 0.000 0.784 193 S HN 0.076 nan 8.310 nan 0.000 0.499 194 K N 1.141 121.555 120.400 0.023 0.000 2.352 194 K HA 0.274 4.586 4.320 -0.014 0.000 0.194 194 K C 1.772 178.375 176.600 0.006 0.000 1.038 194 K CA 0.504 56.801 56.287 0.017 0.000 1.023 194 K CB -0.562 31.953 32.500 0.024 0.000 0.840 194 K HN 0.628 nan 8.250 nan 0.000 0.519 195 I N -0.027 120.539 120.570 -0.006 0.000 2.657 195 I HA -0.193 3.969 4.170 -0.014 0.000 0.261 195 I C 1.231 177.347 176.117 -0.002 0.000 1.212 195 I CA 1.243 62.525 61.300 -0.029 0.000 1.453 195 I CB -1.028 36.938 38.000 -0.057 0.000 1.092 195 I HN 0.025 nan 8.210 nan 0.000 0.452 196 N N 1.851 120.559 118.700 0.012 0.000 2.272 196 N HA -0.149 4.583 4.740 -0.014 0.000 0.185 196 N C 1.864 177.391 175.510 0.029 0.000 1.014 196 N CA 1.442 54.507 53.050 0.025 0.000 0.870 196 N CB -0.112 38.388 38.487 0.023 0.000 0.975 196 N HN 0.616 nan 8.380 nan 0.000 0.433 197 A N 1.514 124.348 122.820 0.023 0.000 2.067 197 A HA -0.024 4.288 4.320 -0.014 0.000 0.219 197 A C 2.170 179.777 177.584 0.039 0.000 1.158 197 A CA 0.552 52.605 52.037 0.026 0.000 0.661 197 A CB -0.526 18.486 19.000 0.020 0.000 0.801 197 A HN 0.191 nan 8.150 nan 0.000 0.452 198 L N -0.192 121.061 121.223 0.049 0.000 2.447 198 L HA -0.125 4.207 4.340 -0.014 0.000 0.225 198 L C 0.554 177.489 176.870 0.108 0.000 1.148 198 L CA 0.204 55.103 54.840 0.099 0.000 0.808 198 L CB -0.676 41.467 42.059 0.141 0.000 0.928 198 L HN 0.356 nan 8.230 nan 0.000 0.448 199 N N 0.000 118.744 118.700 0.074 0.000 1.763 199 N HA 0.000 4.732 4.740 -0.014 0.000 0.220 199 N CA 0.000 53.084 53.050 0.057 0.000 0.885 199 N CB 0.000 38.519 38.487 0.053 0.000 1.341 199 N HN 0.000 nan 8.380 nan 0.000 0.667