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 1moz_1_B DATA FIRST_RESID 2 DATA SEQUENCE GNIFSSMFDK LWGSNKELRI LILGLDGAGK TTILYRLQIG EVVTTKPTIG DATA SEQUENCE FNVETLSYKN LKLNVWDLGX XXXIRPYWRC YYADTAAVIF VVDSTDKDRM DATA SEQUENCE STASKELHLM LQEEELQDAA LLVFANKQDQ PGALSASEVS KELNLVELKD DATA SEQUENCE RSWSIVASSA IKGEGITEGL DWLIDVIKEE QL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.963 174.900 0.106 0.000 0.946 2 G CA 0.000 45.183 45.100 0.139 0.000 0.502 3 N N -0.079 118.643 118.700 0.037 0.000 2.453 3 N HA 0.016 4.756 4.740 -0.000 0.000 0.183 3 N C 1.958 177.460 175.510 -0.013 0.000 1.041 3 N CA 0.461 53.527 53.050 0.027 0.000 0.900 3 N CB 0.105 38.604 38.487 0.020 0.000 0.961 3 N HN 0.446 nan 8.380 nan 0.000 0.443 4 I N 0.070 120.581 120.570 -0.098 0.000 2.315 4 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 4 I C 1.435 177.465 176.117 -0.145 0.000 1.117 4 I CA 0.908 62.108 61.300 -0.166 0.000 1.404 4 I CB -0.163 37.664 38.000 -0.288 0.000 1.071 4 I HN 0.050 nan 8.210 nan 0.000 0.419 5 F N 1.389 121.304 119.950 -0.058 0.000 2.102 5 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 5 F C 3.031 178.783 175.800 -0.081 0.000 1.105 5 F CA 1.639 59.589 58.000 -0.083 0.000 1.239 5 F CB -1.176 37.824 39.000 -0.001 0.000 0.991 5 F HN 0.141 nan 8.300 nan 0.000 0.474 6 S N -1.097 114.672 115.700 0.114 0.000 2.368 6 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 6 S C 2.168 176.826 174.600 0.097 0.000 1.030 6 S CA 1.503 59.685 58.200 -0.030 0.000 0.999 6 S CB -1.011 62.197 63.200 0.014 0.000 0.844 6 S HN 0.265 nan 8.310 nan 0.000 0.459 7 S N 1.954 117.690 115.700 0.060 0.000 2.399 7 S HA 0.040 4.510 4.470 -0.000 0.000 0.231 7 S C 1.915 176.531 174.600 0.027 0.000 1.022 7 S CA 1.644 59.872 58.200 0.048 0.000 0.983 7 S CB -0.502 62.700 63.200 0.002 0.000 0.803 7 S HN 0.530 nan 8.310 nan 0.000 0.480 8 M N -0.132 119.444 119.600 -0.041 0.000 2.099 8 M HA -0.023 4.457 4.480 -0.000 0.000 0.262 8 M C 1.518 177.741 176.300 -0.129 0.000 1.067 8 M CA 1.483 56.701 55.300 -0.136 0.000 1.124 8 M CB -0.529 31.919 32.600 -0.254 0.000 1.353 8 M HN 0.227 nan 8.290 nan 0.000 0.410 9 F N 0.930 120.917 119.950 0.061 0.000 2.451 9 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 9 F C 1.907 177.844 175.800 0.228 0.000 1.101 9 F CA 0.881 58.945 58.000 0.106 0.000 1.436 9 F CB -0.705 38.297 39.000 0.004 0.000 1.074 9 F HN 0.167 nan 8.300 nan 0.000 0.553 10 D N 0.165 120.777 120.400 0.354 0.000 2.310 10 D HA -0.111 4.529 4.640 -0.000 0.000 0.212 10 D C 1.812 178.270 176.300 0.264 0.000 0.965 10 D CA 0.723 54.913 54.000 0.316 0.000 0.879 10 D CB -0.207 40.707 40.800 0.189 0.000 0.921 10 D HN 0.314 nan 8.370 nan 0.000 0.510 11 K N 0.115 120.628 120.400 0.189 0.000 2.504 11 K HA 0.049 4.369 4.320 -0.000 0.000 0.195 11 K C 1.481 178.178 176.600 0.160 0.000 1.036 11 K CA 0.273 56.643 56.287 0.137 0.000 0.984 11 K CB 0.302 32.837 32.500 0.059 0.000 0.788 11 K HN 0.201 nan 8.250 nan 0.000 0.488 12 L N 0.097 121.457 121.223 0.228 0.000 2.628 12 L HA 0.133 4.473 4.340 -0.000 0.000 0.229 12 L C 0.517 177.511 176.870 0.207 0.000 1.137 12 L CA -0.476 54.479 54.840 0.191 0.000 0.909 12 L CB -0.014 42.174 42.059 0.215 0.000 1.137 12 L HN 0.298 nan 8.230 nan 0.000 0.470 13 W N 1.435 122.784 121.300 0.081 0.000 2.253 13 W HA 0.318 4.978 4.660 -0.000 0.000 0.322 13 W C 0.774 177.314 176.519 0.034 0.000 1.342 13 W CA 1.182 58.559 57.345 0.054 0.000 1.218 13 W CB 1.119 30.610 29.460 0.051 0.000 1.205 13 W HN 0.235 nan 8.180 nan 0.000 0.551 14 G N 2.639 111.045 108.800 -0.656 0.000 2.380 14 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.197 14 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.197 14 G C 0.178 174.903 174.900 -0.291 0.000 1.001 14 G CA -0.046 44.808 45.100 -0.410 0.000 0.668 14 G HN 0.970 nan 8.290 nan 0.000 0.483 15 S N 1.418 116.978 115.700 -0.233 0.000 2.563 15 S HA 0.258 4.728 4.470 -0.000 0.000 0.294 15 S C 1.243 175.734 174.600 -0.183 0.000 1.279 15 S CA 0.794 58.904 58.200 -0.151 0.000 1.069 15 S CB 0.876 64.017 63.200 -0.098 0.000 0.828 15 S HN 1.008 nan 8.310 nan 0.000 0.497 16 N N 0.885 119.512 118.700 -0.123 0.000 2.571 16 N HA 0.143 4.883 4.740 -0.000 0.000 0.189 16 N C 0.003 175.456 175.510 -0.095 0.000 1.154 16 N CA 0.786 53.769 53.050 -0.112 0.000 0.907 16 N CB -0.495 37.948 38.487 -0.073 0.000 0.977 16 N HN 0.996 nan 8.380 nan 0.000 0.449 17 K N 0.440 120.787 120.400 -0.090 0.000 2.543 17 K HA 0.293 4.613 4.320 -0.000 0.000 0.255 17 K C -0.844 175.722 176.600 -0.056 0.000 0.934 17 K CA -0.827 55.424 56.287 -0.061 0.000 0.810 17 K CB 0.488 32.970 32.500 -0.030 0.000 1.315 17 K HN 0.333 nan 8.250 nan 0.000 0.433 18 E N 1.736 121.910 120.200 -0.044 0.000 2.608 18 E HA 0.055 4.405 4.350 -0.000 0.000 0.259 18 E C -0.156 176.449 176.600 0.008 0.000 0.951 18 E CA 0.162 56.549 56.400 -0.022 0.000 0.945 18 E CB 0.251 29.952 29.700 0.001 0.000 0.916 18 E HN 0.460 nan 8.360 nan 0.000 0.477 19 L N 2.905 124.139 121.223 0.019 0.000 2.379 19 L HA 0.471 4.811 4.340 -0.000 0.000 0.269 19 L C 0.410 177.311 176.870 0.052 0.000 1.084 19 L CA -0.538 54.325 54.840 0.039 0.000 0.802 19 L CB 1.107 43.193 42.059 0.044 0.000 1.175 19 L HN 0.424 nan 8.230 nan 0.000 0.448 20 R N 2.554 123.093 120.500 0.066 0.000 2.621 20 R HA 0.706 5.046 4.340 -0.000 0.000 0.292 20 R C -1.544 174.794 176.300 0.063 0.000 0.969 20 R CA -0.482 55.663 56.100 0.075 0.000 0.887 20 R CB 1.475 31.852 30.300 0.129 0.000 1.180 20 R HN 0.581 nan 8.270 nan 0.000 0.450 21 I N 5.686 126.273 120.570 0.029 0.000 2.466 21 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 21 I C -0.759 175.335 176.117 -0.039 0.000 1.026 21 I CA -0.893 60.414 61.300 0.012 0.000 1.078 21 I CB 2.058 40.069 38.000 0.019 0.000 1.249 21 I HN 0.425 nan 8.210 nan 0.000 0.429 22 L N 6.826 128.011 121.223 -0.063 0.000 2.296 22 L HA 0.557 4.897 4.340 -0.000 0.000 0.286 22 L C -0.473 176.270 176.870 -0.212 0.000 1.023 22 L CA -0.529 54.189 54.840 -0.202 0.000 0.812 22 L CB 1.670 43.580 42.059 -0.248 0.000 1.223 22 L HN 0.466 nan 8.230 nan 0.000 0.421 23 I N 5.078 125.487 120.570 -0.268 0.000 2.306 23 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 23 I C -0.312 175.610 176.117 -0.325 0.000 1.036 23 I CA -0.077 61.107 61.300 -0.193 0.000 1.221 23 I CB 0.762 38.690 38.000 -0.120 0.000 1.385 23 I HN 0.430 nan 8.210 nan 0.000 0.472 24 L N 5.324 126.393 121.223 -0.257 0.000 2.279 24 L HA 0.993 5.333 4.340 -0.000 0.000 0.262 24 L C 0.275 176.997 176.870 -0.246 0.000 1.019 24 L CA -0.740 53.920 54.840 -0.299 0.000 0.823 24 L CB 2.178 44.074 42.059 -0.272 0.000 1.358 24 L HN 0.694 nan 8.230 nan 0.000 0.432 25 G N 0.171 108.843 108.800 -0.213 0.000 2.353 25 G HA2 0.254 4.214 3.960 -0.000 0.000 0.308 25 G HA3 0.254 4.214 3.960 -0.000 0.000 0.308 25 G C -1.853 172.961 174.900 -0.143 0.000 1.418 25 G CA -1.134 43.732 45.100 -0.390 0.000 0.966 25 G HN 0.205 nan 8.290 nan 0.000 0.638 26 L N 2.159 123.322 121.223 -0.100 0.000 2.506 26 L HA 0.217 4.557 4.340 -0.000 0.000 0.281 26 L C 1.367 178.220 176.870 -0.028 0.000 1.228 26 L CA -0.416 54.422 54.840 -0.002 0.000 0.850 26 L CB 0.076 42.145 42.059 0.016 0.000 1.110 26 L HN 0.777 nan 8.230 nan 0.000 0.496 27 D N 1.063 121.473 120.400 0.017 0.000 2.390 27 D HA 0.115 4.755 4.640 -0.000 0.000 0.236 27 D C 1.012 177.303 176.300 -0.015 0.000 1.189 27 D CA 0.481 54.485 54.000 0.007 0.000 0.887 27 D CB 0.629 41.451 40.800 0.036 0.000 1.198 27 D HN 0.768 nan 8.370 nan 0.000 0.444 28 G N 0.624 109.408 108.800 -0.026 0.000 2.267 28 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.257 28 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.257 28 G C 1.149 176.019 174.900 -0.050 0.000 0.998 28 G CA 0.978 46.059 45.100 -0.032 0.000 0.620 28 G HN 1.044 nan 8.290 nan 0.000 0.529 29 A N 0.044 122.822 122.820 -0.070 0.000 2.070 29 A HA 0.437 4.757 4.320 -0.000 0.000 0.220 29 A C 2.745 180.278 177.584 -0.085 0.000 1.159 29 A CA 2.410 54.391 52.037 -0.094 0.000 0.656 29 A CB -0.595 18.310 19.000 -0.159 0.000 0.800 29 A HN 2.613 nan 8.150 nan 0.000 0.453 30 G N -1.440 107.314 108.800 -0.078 0.000 2.135 30 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.183 30 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.183 30 G C 0.691 175.548 174.900 -0.071 0.000 1.004 30 G CA 0.593 45.648 45.100 -0.075 0.000 0.677 30 G HN 0.482 nan 8.290 nan 0.000 0.512 31 K N -0.260 120.097 120.400 -0.072 0.000 1.985 31 K HA -0.064 4.256 4.320 -0.000 0.000 0.210 31 K C 2.680 179.264 176.600 -0.028 0.000 1.047 31 K CA 1.977 58.228 56.287 -0.060 0.000 0.932 31 K CB -0.385 32.059 32.500 -0.093 0.000 0.716 31 K HN 0.328 nan 8.250 nan 0.000 0.439 32 T N 0.866 115.408 114.554 -0.020 0.000 2.624 32 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 32 T C 1.970 176.704 174.700 0.057 0.000 1.041 32 T CA 2.115 64.234 62.100 0.030 0.000 1.159 32 T CB -0.666 68.174 68.868 -0.046 0.000 0.863 32 T HN 0.296 nan 8.240 nan 0.000 0.434 33 T N 2.230 116.767 114.554 -0.029 0.000 2.624 33 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 33 T C 1.954 176.659 174.700 0.008 0.000 1.041 33 T CA 1.478 63.561 62.100 -0.027 0.000 1.159 33 T CB -0.610 68.220 68.868 -0.063 0.000 0.863 33 T HN 0.344 nan 8.240 nan 0.000 0.434 34 I N 0.382 120.932 120.570 -0.034 0.000 2.151 34 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 34 I C 2.401 178.491 176.117 -0.044 0.000 1.080 34 I CA 1.119 62.380 61.300 -0.064 0.000 1.339 34 I CB -0.471 37.493 38.000 -0.059 0.000 1.039 34 I HN 0.185 nan 8.210 nan 0.000 0.409 35 L N 0.131 121.360 121.223 0.010 0.000 2.012 35 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 35 L C 2.363 179.210 176.870 -0.040 0.000 1.073 35 L CA 2.024 56.852 54.840 -0.021 0.000 0.748 35 L CB -0.735 41.334 42.059 0.017 0.000 0.891 35 L HN 0.131 nan 8.230 nan 0.000 0.431 36 Y N -0.945 119.305 120.300 -0.082 0.000 2.439 36 Y HA -0.144 4.406 4.550 -0.000 0.000 0.292 36 Y C 2.657 178.519 175.900 -0.064 0.000 1.130 36 Y CA 1.090 59.154 58.100 -0.062 0.000 1.254 36 Y CB -0.387 38.048 38.460 -0.043 0.000 1.000 36 Y HN 0.177 nan 8.280 nan 0.000 0.554 37 R N 0.806 121.335 120.500 0.049 0.000 2.105 37 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 37 R C 1.859 178.120 176.300 -0.065 0.000 1.135 37 R CA 1.426 57.526 56.100 -0.000 0.000 0.967 37 R CB -0.900 29.368 30.300 -0.053 0.000 0.861 37 R HN 0.376 nan 8.270 nan 0.000 0.442 38 L N 0.093 121.158 121.223 -0.264 0.000 2.081 38 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 38 L C 0.812 177.668 176.870 -0.024 0.000 1.080 38 L CA 1.453 56.055 54.840 -0.395 0.000 0.754 38 L CB -0.499 41.340 42.059 -0.367 0.000 0.893 38 L HN 0.406 nan 8.230 nan 0.000 0.433 39 Q N 0.314 120.098 119.800 -0.028 0.000 2.453 39 Q HA -0.204 4.136 4.340 -0.000 0.000 0.294 39 Q C -0.470 175.546 176.000 0.027 0.000 1.295 39 Q CA 0.710 56.526 55.803 0.021 0.000 0.853 39 Q CB -1.606 27.187 28.738 0.091 0.000 1.193 39 Q HN 0.710 nan 8.270 nan 0.000 0.461 40 I N -5.720 114.834 120.570 -0.027 0.000 3.145 40 I HA 0.860 5.030 4.170 -0.000 0.000 0.313 40 I C 1.002 177.144 176.117 0.042 0.000 1.122 40 I CA -0.579 60.721 61.300 0.001 0.000 0.987 40 I CB 1.490 39.394 38.000 -0.161 0.000 1.236 40 I HN 0.118 nan 8.210 nan 0.000 0.453 41 G N 1.765 110.691 108.800 0.209 0.000 2.561 41 G HA2 0.070 4.030 3.960 -0.000 0.000 0.360 41 G HA3 0.070 4.030 3.960 -0.000 0.000 0.360 41 G C -0.248 174.669 174.900 0.029 0.000 1.328 41 G CA 0.726 45.927 45.100 0.168 0.000 0.918 41 G HN 1.422 nan 8.290 nan 0.000 0.542 42 E N -1.578 118.622 120.200 -0.001 0.000 2.227 42 E HA 0.754 5.104 4.350 -0.000 0.000 0.268 42 E C 0.132 176.686 176.600 -0.076 0.000 0.907 42 E CA -0.244 56.130 56.400 -0.042 0.000 0.786 42 E CB 1.837 31.524 29.700 -0.021 0.000 1.191 42 E HN 2.211 nan 8.360 nan 0.000 0.411 43 V N -1.025 118.819 119.914 -0.117 0.000 2.555 43 V HA 0.918 5.038 4.120 -0.000 0.000 0.302 43 V C 0.164 176.220 176.094 -0.063 0.000 1.038 43 V CA -0.544 61.676 62.300 -0.133 0.000 0.887 43 V CB 0.593 32.241 31.823 -0.291 0.000 0.991 43 V HN 1.333 nan 8.190 nan 0.000 0.434 44 V N 0.662 120.556 119.914 -0.033 0.000 2.760 44 V HA 0.747 4.867 4.120 -0.000 0.000 0.309 44 V C -0.159 175.938 176.094 0.005 0.000 1.077 44 V CA -0.323 61.975 62.300 -0.004 0.000 0.910 44 V CB 1.472 33.296 31.823 0.001 0.000 1.008 44 V HN 0.921 nan 8.190 nan 0.000 0.424 45 T N 3.834 118.396 114.554 0.015 0.000 2.845 45 T HA 0.745 5.094 4.350 -0.000 0.000 0.288 45 T C 0.233 174.932 174.700 -0.003 0.000 0.980 45 T CA 0.069 62.173 62.100 0.007 0.000 1.071 45 T CB 1.239 70.117 68.868 0.017 0.000 0.941 45 T HN 1.287 nan 8.240 nan 0.000 0.487 46 T N -2.019 112.521 114.554 -0.023 0.000 2.903 46 T HA 0.779 5.129 4.350 -0.000 0.000 0.299 46 T C -0.611 174.052 174.700 -0.062 0.000 1.093 46 T CA -1.048 61.040 62.100 -0.020 0.000 1.002 46 T CB 1.526 70.400 68.868 0.010 0.000 1.127 46 T HN 0.569 nan 8.240 nan 0.000 0.488 47 K N 2.060 122.443 120.400 -0.029 0.000 2.682 47 K HA 0.562 4.882 4.320 -0.000 0.000 0.189 47 K C -1.479 175.143 176.600 0.037 0.000 1.062 47 K CA -1.438 54.834 56.287 -0.025 0.000 0.997 47 K CB -0.459 32.044 32.500 0.005 0.000 1.405 47 K HN 0.678 nan 8.250 nan 0.000 0.588 48 P HA -0.185 nan 4.420 nan 0.000 0.215 48 P C 0.557 177.938 177.300 0.135 0.000 1.163 48 P CA 1.482 64.654 63.100 0.120 0.000 0.894 48 P CB 0.222 32.039 31.700 0.195 0.000 0.791 49 T N -0.287 114.409 114.554 0.237 0.000 2.889 49 T HA 0.442 4.792 4.350 -0.000 0.000 0.278 49 T C 0.156 174.948 174.700 0.154 0.000 0.995 49 T CA -0.498 61.695 62.100 0.156 0.000 0.966 49 T CB 0.862 69.796 68.868 0.110 0.000 1.237 49 T HN -0.134 nan 8.240 nan 0.000 0.591 50 I N 1.153 121.783 120.570 0.100 0.000 2.581 50 I HA 0.490 4.660 4.170 -0.000 0.000 0.288 50 I C 1.136 177.331 176.117 0.130 0.000 1.047 50 I CA 0.184 61.538 61.300 0.090 0.000 1.374 50 I CB 0.223 38.252 38.000 0.048 0.000 1.423 50 I HN 0.872 nan 8.210 nan 0.000 0.549 51 G N 6.045 114.921 108.800 0.126 0.000 2.366 51 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.299 51 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.299 51 G C -0.412 174.656 174.900 0.280 0.000 1.020 51 G CA 0.640 45.831 45.100 0.152 0.000 1.026 51 G HN 0.896 nan 8.290 nan 0.000 0.512 52 F N 0.533 120.531 119.950 0.079 0.000 2.722 52 F HA 0.471 4.998 4.527 -0.000 0.000 0.336 52 F C -1.437 174.426 175.800 0.105 0.000 1.216 52 F CA -1.985 56.084 58.000 0.115 0.000 1.065 52 F CB 1.157 40.223 39.000 0.111 0.000 1.325 52 F HN 0.051 nan 8.300 nan 0.000 0.524 53 N N 5.708 124.203 118.700 -0.341 0.000 2.442 53 N HA 0.516 5.256 4.740 -0.000 0.000 0.274 53 N C -1.490 173.778 175.510 -0.404 0.000 1.002 53 N CA -0.420 52.428 53.050 -0.336 0.000 0.910 53 N CB 2.923 41.356 38.487 -0.091 0.000 1.244 53 N HN 0.274 nan 8.380 nan 0.000 0.492 54 V N 1.346 121.015 119.914 -0.408 0.000 2.435 54 V HA 0.284 4.404 4.120 -0.000 0.000 0.290 54 V C 0.269 176.318 176.094 -0.075 0.000 1.030 54 V CA -0.724 61.452 62.300 -0.208 0.000 0.881 54 V CB 1.835 33.540 31.823 -0.198 0.000 0.983 54 V HN 0.608 nan 8.190 nan 0.000 0.445 55 E N 2.756 122.941 120.200 -0.025 0.000 2.134 55 E HA 0.510 4.860 4.350 -0.000 0.000 0.278 55 E C -0.824 175.761 176.600 -0.026 0.000 0.959 55 E CA -0.286 56.112 56.400 -0.004 0.000 0.783 55 E CB 1.222 30.946 29.700 0.040 0.000 1.095 55 E HN 0.729 nan 8.360 nan 0.000 0.399 56 T N 5.108 119.646 114.554 -0.028 0.000 2.792 56 T HA 0.319 4.669 4.350 -0.000 0.000 0.280 56 T C -1.173 173.492 174.700 -0.058 0.000 0.990 56 T CA -0.661 61.416 62.100 -0.038 0.000 0.960 56 T CB 0.776 69.643 68.868 -0.002 0.000 0.939 56 T HN 0.336 nan 8.240 nan 0.000 0.439 57 L N 3.456 124.630 121.223 -0.083 0.000 2.287 57 L HA 0.697 5.037 4.340 -0.000 0.000 0.287 57 L C -0.163 176.668 176.870 -0.065 0.000 1.022 57 L CA -0.422 54.356 54.840 -0.103 0.000 0.814 57 L CB 1.270 43.234 42.059 -0.159 0.000 1.217 57 L HN 0.589 nan 8.230 nan 0.000 0.420 58 S N 5.322 121.004 115.700 -0.031 0.000 2.438 58 S HA 0.502 4.972 4.470 -0.000 0.000 0.316 58 S C -1.391 173.236 174.600 0.045 0.000 1.084 58 S CA -0.328 57.873 58.200 0.001 0.000 1.107 58 S CB 0.110 63.311 63.200 0.001 0.000 0.981 58 S HN 0.539 nan 8.310 nan 0.000 0.466 59 Y N 3.706 123.953 120.300 -0.087 0.000 2.338 59 Y HA 0.461 5.011 4.550 -0.000 0.000 0.333 59 Y C 0.205 176.110 175.900 0.009 0.000 0.968 59 Y CA -0.475 57.585 58.100 -0.067 0.000 1.123 59 Y CB 0.762 39.132 38.460 -0.150 0.000 1.165 59 Y HN 0.754 nan 8.280 nan 0.000 0.452 60 K N 4.414 124.437 120.400 -0.629 0.000 4.792 60 K HA -0.266 4.054 4.320 -0.000 0.000 0.263 60 K C 0.531 177.145 176.600 0.023 0.000 0.667 60 K CA 1.902 57.964 56.287 -0.376 0.000 0.650 60 K CB -2.073 30.030 32.500 -0.662 0.000 2.199 60 K HN 1.398 nan 8.250 nan 0.000 0.371 61 N N -2.574 116.182 118.700 0.093 0.000 2.993 61 N HA -0.150 4.590 4.740 -0.000 0.000 0.207 61 N C -0.220 175.337 175.510 0.079 0.000 0.916 61 N CA 1.296 54.417 53.050 0.119 0.000 1.033 61 N CB -1.478 37.144 38.487 0.225 0.000 1.028 61 N HN 0.641 nan 8.380 nan 0.000 0.565 62 L N 0.040 121.310 121.223 0.079 0.000 2.354 62 L HA 0.656 4.996 4.340 -0.000 0.000 0.264 62 L C -0.350 176.528 176.870 0.013 0.000 1.008 62 L CA -1.008 53.863 54.840 0.052 0.000 0.819 62 L CB 1.817 43.901 42.059 0.041 0.000 1.339 62 L HN 0.005 nan 8.230 nan 0.000 0.420 63 K N 3.458 123.858 120.400 0.001 0.000 2.426 63 K HA 0.597 4.917 4.320 -0.000 0.000 0.254 63 K C -1.261 175.315 176.600 -0.040 0.000 0.936 63 K CA -0.441 55.844 56.287 -0.003 0.000 0.801 63 K CB 2.616 35.144 32.500 0.047 0.000 1.139 63 K HN 0.469 nan 8.250 nan 0.000 0.424 64 L N 3.061 124.237 121.223 -0.078 0.000 2.305 64 L HA 0.441 4.781 4.340 -0.000 0.000 0.284 64 L C -0.469 176.342 176.870 -0.098 0.000 1.013 64 L CA -0.711 54.066 54.840 -0.105 0.000 0.819 64 L CB 1.331 43.295 42.059 -0.158 0.000 1.227 64 L HN 0.513 nan 8.230 nan 0.000 0.417 65 N N 2.222 120.849 118.700 -0.122 0.000 2.314 65 N HA 0.615 5.355 4.740 -0.000 0.000 0.294 65 N C -1.328 174.050 175.510 -0.219 0.000 1.029 65 N CA -0.537 52.423 53.050 -0.151 0.000 0.845 65 N CB 2.893 41.253 38.487 -0.212 0.000 1.321 65 N HN 0.146 nan 8.380 nan 0.000 0.481 66 V N 2.259 122.086 119.914 -0.145 0.000 2.525 66 V HA 0.628 4.748 4.120 -0.000 0.000 0.299 66 V C -1.198 174.865 176.094 -0.053 0.000 1.034 66 V CA -0.725 61.459 62.300 -0.193 0.000 0.863 66 V CB 0.393 32.149 31.823 -0.112 0.000 0.999 66 V HN 0.798 nan 8.190 nan 0.000 0.423 67 W N 2.653 123.872 121.300 -0.135 0.000 3.127 67 W HA 0.720 5.380 4.660 0.000 0.000 0.330 67 W C -1.009 175.471 176.519 -0.064 0.000 1.187 67 W CA -0.996 56.287 57.345 -0.103 0.000 1.198 67 W CB 0.685 30.099 29.460 -0.077 0.000 1.408 67 W HN 0.412 nan 8.180 nan 0.000 0.529 68 D N 2.597 123.158 120.400 0.270 0.000 2.345 68 D HA 0.291 4.931 4.640 -0.000 0.000 0.247 68 D C -0.142 176.349 176.300 0.319 0.000 1.108 68 D CA 0.116 54.231 54.000 0.192 0.000 0.894 68 D CB 1.415 42.318 40.800 0.172 0.000 1.203 68 D HN 0.400 nan 8.370 nan 0.000 0.430 69 L N 1.185 122.531 121.223 0.206 0.000 2.322 69 L HA 0.592 4.932 4.340 -0.000 0.000 0.279 69 L C 1.032 178.077 176.870 0.291 0.000 1.036 69 L CA -0.357 54.659 54.840 0.293 0.000 0.807 69 L CB 1.449 43.654 42.059 0.242 0.000 1.226 69 L HN 0.612 nan 8.230 nan 0.000 0.433 76 R N 4.692 124.484 120.500 -1.180 0.000 2.526 76 R HA 0.097 4.437 4.340 -0.000 0.000 0.319 76 R C -0.765 174.956 176.300 -0.965 0.000 0.888 76 R CA 0.110 55.626 56.100 -0.973 0.000 1.127 76 R CB 0.754 30.460 30.300 -0.990 0.000 0.888 76 R HN 0.595 nan 8.270 nan 0.000 0.410 77 P HA -0.220 nan 4.420 nan 0.000 0.225 77 P C 1.041 178.134 177.300 -0.345 0.000 1.141 77 P CA 1.871 64.778 63.100 -0.322 0.000 0.774 77 P CB -0.338 31.240 31.700 -0.202 0.000 0.760 78 Y N -1.534 118.474 120.300 -0.487 0.000 2.421 78 Y HA -0.107 4.443 4.550 -0.000 0.000 0.292 78 Y C 2.184 177.927 175.900 -0.261 0.000 1.136 78 Y CA 1.077 58.964 58.100 -0.355 0.000 1.255 78 Y CB -1.522 36.714 38.460 -0.373 0.000 0.991 78 Y HN -0.026 nan 8.280 nan 0.000 0.552 79 W N 0.077 121.085 121.300 -0.487 0.000 2.443 79 W HA -0.026 4.634 4.660 -0.000 0.000 0.296 79 W C 2.544 178.603 176.519 -0.767 0.000 1.202 79 W CA 1.296 58.326 57.345 -0.524 0.000 1.312 79 W CB -1.333 27.903 29.460 -0.373 0.000 1.120 79 W HN 0.388 nan 8.180 nan 0.000 0.536 80 R N 0.398 120.611 120.500 -0.478 0.000 2.267 80 R HA -0.239 4.101 4.340 -0.000 0.000 0.259 80 R C 1.928 177.932 176.300 -0.494 0.000 1.192 80 R CA 2.099 57.835 56.100 -0.608 0.000 1.013 80 R CB -2.130 28.101 30.300 -0.115 0.000 0.877 80 R HN 0.390 nan 8.270 nan 0.000 0.474 81 C N -1.591 117.457 119.300 -0.420 0.000 2.432 81 C HA 0.012 4.472 4.460 -0.000 0.000 0.280 81 C C 1.941 176.713 174.990 -0.364 0.000 1.353 81 C CA 0.596 59.382 59.018 -0.386 0.000 1.766 81 C CB -1.003 26.430 27.740 -0.513 0.000 1.924 81 C HN 0.790 nan 8.230 nan 0.000 0.509 82 Y N -2.146 118.050 120.300 -0.174 0.000 2.509 82 Y HA 0.128 4.678 4.550 -0.000 0.000 0.270 82 Y C 2.072 178.086 175.900 0.190 0.000 1.103 82 Y CA 0.331 58.463 58.100 0.052 0.000 1.278 82 Y CB -0.664 37.937 38.460 0.234 0.000 1.087 82 Y HN 0.288 nan 8.280 nan 0.000 0.542 83 Y N -0.206 120.282 120.300 0.313 0.000 2.403 83 Y HA -0.117 4.433 4.550 -0.000 0.000 0.291 83 Y C 2.335 178.323 175.900 0.146 0.000 1.143 83 Y CA -0.065 58.168 58.100 0.221 0.000 1.257 83 Y CB -1.467 37.109 38.460 0.194 0.000 0.984 83 Y HN 0.118 nan 8.280 nan 0.000 0.550 84 A N 1.317 124.281 122.820 0.239 0.000 1.837 84 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 84 A C 1.829 179.493 177.584 0.134 0.000 1.210 84 A CA 2.246 54.371 52.037 0.148 0.000 0.632 84 A CB -1.000 18.050 19.000 0.083 0.000 0.843 84 A HN 0.459 nan 8.150 nan 0.000 0.448 85 D N -1.030 119.448 120.400 0.131 0.000 2.349 85 D HA 0.053 4.693 4.640 -0.000 0.000 0.224 85 D C 0.174 176.546 176.300 0.120 0.000 1.029 85 D CA 0.553 54.617 54.000 0.106 0.000 0.879 85 D CB -1.231 39.622 40.800 0.089 0.000 0.906 85 D HN 0.162 nan 8.370 nan 0.000 0.528 86 T N 0.551 115.205 114.554 0.168 0.000 2.831 86 T HA 0.308 4.658 4.350 -0.000 0.000 0.291 86 T C 1.188 175.947 174.700 0.099 0.000 0.981 86 T CA 0.416 62.610 62.100 0.156 0.000 1.174 86 T CB 1.168 70.170 68.868 0.222 0.000 0.929 86 T HN 0.299 nan 8.240 nan 0.000 0.532 87 A N 3.061 125.924 122.820 0.072 0.000 2.115 87 A HA 0.717 5.037 4.320 -0.000 0.000 0.211 87 A C 0.975 178.578 177.584 0.031 0.000 1.169 87 A CA 0.597 52.660 52.037 0.044 0.000 0.787 87 A CB 0.273 19.295 19.000 0.036 0.000 0.858 87 A HN 1.054 nan 8.150 nan 0.000 0.474 88 A N -1.879 120.964 122.820 0.039 0.000 2.549 88 A HA 0.526 4.846 4.320 -0.000 0.000 0.291 88 A C -1.403 176.197 177.584 0.027 0.000 1.034 88 A CA 0.263 52.318 52.037 0.030 0.000 0.655 88 A CB 0.193 19.204 19.000 0.019 0.000 1.299 88 A HN 1.361 nan 8.150 nan 0.000 0.427 89 V N 1.245 121.173 119.914 0.024 0.000 2.588 89 V HA 0.760 4.880 4.120 -0.000 0.000 0.304 89 V C -1.180 174.934 176.094 0.034 0.000 1.042 89 V CA -0.707 61.594 62.300 0.003 0.000 0.877 89 V CB 1.389 33.194 31.823 -0.030 0.000 0.996 89 V HN 0.762 nan 8.190 nan 0.000 0.425 90 I N 7.169 127.751 120.570 0.020 0.000 2.307 90 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 90 I C -0.905 175.259 176.117 0.078 0.000 1.021 90 I CA -0.302 61.009 61.300 0.018 0.000 1.224 90 I CB 1.177 39.188 38.000 0.019 0.000 1.376 90 I HN 0.605 nan 8.210 nan 0.000 0.470 91 F N 7.938 127.838 119.950 -0.084 0.000 2.371 91 F HA 0.360 4.887 4.527 -0.000 0.000 0.363 91 F C -0.077 175.728 175.800 0.008 0.000 1.122 91 F CA -0.603 57.361 58.000 -0.060 0.000 1.129 91 F CB 0.857 39.817 39.000 -0.066 0.000 1.173 91 F HN 0.020 nan 8.300 nan 0.000 0.489 92 V N 7.130 126.810 119.914 -0.390 0.000 2.385 92 V HA 0.345 4.465 4.120 -0.000 0.000 0.269 92 V C -0.256 175.567 176.094 -0.451 0.000 1.043 92 V CA -0.603 61.555 62.300 -0.238 0.000 0.906 92 V CB 1.071 32.813 31.823 -0.134 0.000 0.995 92 V HN 0.452 nan 8.190 nan 0.000 0.467 93 V N 4.056 123.830 119.914 -0.233 0.000 2.448 93 V HA 0.335 4.455 4.120 -0.000 0.000 0.295 93 V C -0.196 175.853 176.094 -0.076 0.000 1.025 93 V CA -0.683 61.508 62.300 -0.182 0.000 0.859 93 V CB 2.057 33.844 31.823 -0.060 0.000 0.988 93 V HN 0.911 nan 8.190 nan 0.000 0.431 94 D N 3.281 123.639 120.400 -0.071 0.000 2.338 94 D HA 0.101 4.741 4.640 -0.000 0.000 0.255 94 D C 1.068 177.359 176.300 -0.014 0.000 1.237 94 D CA 0.206 54.183 54.000 -0.039 0.000 0.883 94 D CB 1.533 42.311 40.800 -0.037 0.000 1.087 94 D HN 0.465 nan 8.370 nan 0.000 0.485 95 S N 2.038 117.735 115.700 -0.005 0.000 2.555 95 S HA -0.080 4.390 4.470 -0.000 0.000 0.230 95 S C 1.310 175.913 174.600 0.005 0.000 0.978 95 S CA 0.826 59.030 58.200 0.007 0.000 0.934 95 S CB -0.101 63.107 63.200 0.012 0.000 0.766 95 S HN 0.714 nan 8.310 nan 0.000 0.533 96 T N -0.618 113.936 114.554 -0.001 0.000 3.268 96 T HA 0.328 4.678 4.350 -0.000 0.000 0.258 96 T C -0.563 174.138 174.700 0.001 0.000 0.966 96 T CA -0.558 61.542 62.100 -0.000 0.000 0.952 96 T CB 0.095 68.960 68.868 -0.005 0.000 1.132 96 T HN -0.032 nan 8.240 nan 0.000 0.536 97 D N 0.318 120.721 120.400 0.006 0.000 2.823 97 D HA 0.269 4.909 4.640 -0.000 0.000 0.255 97 D C 1.179 177.489 176.300 0.016 0.000 1.257 97 D CA -0.253 53.752 54.000 0.009 0.000 0.803 97 D CB 0.587 41.390 40.800 0.006 0.000 1.384 97 D HN 0.334 nan 8.370 nan 0.000 0.541 98 K N 1.102 121.512 120.400 0.016 0.000 2.280 98 K HA -0.144 4.176 4.320 -0.000 0.000 0.202 98 K C 1.237 177.850 176.600 0.022 0.000 1.047 98 K CA 1.436 57.735 56.287 0.019 0.000 0.942 98 K CB -0.422 32.087 32.500 0.016 0.000 0.739 98 K HN 0.376 nan 8.250 nan 0.000 0.457 99 D N 0.593 121.005 120.400 0.021 0.000 2.096 99 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 99 D C 2.025 178.344 176.300 0.030 0.000 0.980 99 D CA 1.240 55.254 54.000 0.023 0.000 0.860 99 D CB -0.330 40.482 40.800 0.021 0.000 1.005 99 D HN 0.430 nan 8.370 nan 0.000 0.449 100 R N 0.071 120.590 120.500 0.033 0.000 2.261 100 R HA -0.113 4.227 4.340 -0.000 0.000 0.236 100 R C 2.146 178.479 176.300 0.054 0.000 1.141 100 R CA 0.474 56.600 56.100 0.044 0.000 1.001 100 R CB -0.329 29.995 30.300 0.040 0.000 0.866 100 R HN 0.135 nan 8.270 nan 0.000 0.468 101 M N 1.100 120.729 119.600 0.047 0.000 2.146 101 M HA -0.280 4.200 4.480 -0.000 0.000 0.256 101 M C 2.336 178.679 176.300 0.072 0.000 1.075 101 M CA 2.350 57.685 55.300 0.059 0.000 1.082 101 M CB -0.438 32.189 32.600 0.045 0.000 1.355 101 M HN 0.290 nan 8.290 nan 0.000 0.402 102 S N -1.580 114.155 115.700 0.057 0.000 2.345 102 S HA -0.140 4.330 4.470 -0.000 0.000 0.220 102 S C 1.929 176.573 174.600 0.073 0.000 1.031 102 S CA 2.053 60.286 58.200 0.054 0.000 0.996 102 S CB -1.230 61.992 63.200 0.037 0.000 0.882 102 S HN 0.575 nan 8.310 nan 0.000 0.445 103 T N 2.250 116.849 114.554 0.076 0.000 2.597 103 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 103 T C 2.306 177.086 174.700 0.134 0.000 1.053 103 T CA 2.143 64.299 62.100 0.093 0.000 1.165 103 T CB -0.885 68.036 68.868 0.089 0.000 0.863 103 T HN 0.666 nan 8.240 nan 0.000 0.427 104 A N 1.127 124.039 122.820 0.155 0.000 1.881 104 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 104 A C 2.562 180.309 177.584 0.273 0.000 1.215 104 A CA 2.787 54.975 52.037 0.252 0.000 0.648 104 A CB -1.485 17.648 19.000 0.223 0.000 0.832 104 A HN 0.486 nan 8.150 nan 0.000 0.455 105 S N -0.782 115.043 115.700 0.208 0.000 2.392 105 S HA -0.281 4.189 4.470 -0.000 0.000 0.232 105 S C 2.082 176.819 174.600 0.228 0.000 1.041 105 S CA 2.363 60.683 58.200 0.201 0.000 1.026 105 S CB -0.345 62.936 63.200 0.135 0.000 0.845 105 S HN 0.569 nan 8.310 nan 0.000 0.465 106 K N 1.346 121.836 120.400 0.149 0.000 1.967 106 K HA -0.003 4.317 4.320 -0.000 0.000 0.212 106 K C 2.108 178.785 176.600 0.129 0.000 1.044 106 K CA 1.860 58.219 56.287 0.120 0.000 0.942 106 K CB -0.801 31.751 32.500 0.086 0.000 0.726 106 K HN 0.173 nan 8.250 nan 0.000 0.440 107 E N 0.722 121.008 120.200 0.142 0.000 2.169 107 E HA -0.231 4.119 4.350 -0.000 0.000 0.202 107 E C 1.815 178.434 176.600 0.033 0.000 1.016 107 E CA 1.142 57.634 56.400 0.154 0.000 0.817 107 E CB -0.390 29.453 29.700 0.239 0.000 0.736 107 E HN 0.320 nan 8.360 nan 0.000 0.462 108 L N 0.485 121.631 121.223 -0.129 0.000 2.056 108 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 108 L C 1.899 178.486 176.870 -0.472 0.000 1.078 108 L CA 1.989 56.448 54.840 -0.634 0.000 0.749 108 L CB -0.713 40.725 42.059 -1.034 0.000 0.901 108 L HN 0.179 nan 8.230 nan 0.000 0.433 109 H N -0.532 118.416 119.070 -0.203 0.000 2.428 109 H HA -0.042 4.514 4.556 -0.000 0.000 0.296 109 H C 2.310 177.581 175.328 -0.095 0.000 1.062 109 H CA 1.309 57.268 56.048 -0.148 0.000 1.350 109 H CB -0.010 29.686 29.762 -0.110 0.000 1.403 109 H HN 0.241 nan 8.280 nan 0.000 0.533 110 L N -0.682 120.572 121.223 0.052 0.000 1.989 110 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 110 L C 2.393 179.270 176.870 0.013 0.000 1.071 110 L CA 1.286 56.158 54.840 0.054 0.000 0.749 110 L CB -0.370 41.748 42.059 0.098 0.000 0.890 110 L HN 0.317 nan 8.230 nan 0.000 0.431 111 M N 0.668 120.257 119.600 -0.018 0.000 2.115 111 M HA -0.217 4.262 4.480 -0.000 0.000 0.258 111 M C 2.245 178.448 176.300 -0.162 0.000 1.071 111 M CA 2.349 57.602 55.300 -0.080 0.000 1.100 111 M CB -0.922 31.607 32.600 -0.119 0.000 1.292 111 M HN 0.137 nan 8.290 nan 0.000 0.415 112 L N -0.647 120.453 121.223 -0.205 0.000 2.642 112 L HA 0.045 4.385 4.340 -0.000 0.000 0.236 112 L C 2.047 178.849 176.870 -0.114 0.000 1.169 112 L CA 2.159 56.884 54.840 -0.191 0.000 0.851 112 L CB -3.012 38.881 42.059 -0.276 0.000 0.968 112 L HN 0.731 nan 8.230 nan 0.000 0.453 113 Q N -0.823 118.931 119.800 -0.077 0.000 2.356 113 Q HA 0.237 4.577 4.340 -0.000 0.000 0.205 113 Q C 1.190 177.173 176.000 -0.029 0.000 0.901 113 Q CA 0.432 56.215 55.803 -0.032 0.000 0.938 113 Q CB -0.080 28.658 28.738 0.001 0.000 1.081 113 Q HN 0.838 nan 8.270 nan 0.000 0.517 114 E N 0.228 120.392 120.200 -0.060 0.000 2.415 114 E HA 0.356 4.706 4.350 -0.000 0.000 0.262 114 E C 1.445 178.032 176.600 -0.021 0.000 1.038 114 E CA 0.859 57.232 56.400 -0.046 0.000 0.921 114 E CB 1.026 30.621 29.700 -0.175 0.000 0.950 114 E HN 0.464 nan 8.360 nan 0.000 0.438 115 E N 3.342 123.558 120.200 0.025 0.000 2.072 115 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 115 E C 1.508 178.134 176.600 0.043 0.000 0.985 115 E CA 1.841 58.260 56.400 0.032 0.000 0.801 115 E CB -0.679 29.047 29.700 0.044 0.000 0.750 115 E HN 0.749 nan 8.360 nan 0.000 0.452 116 E N -0.311 119.936 120.200 0.079 0.000 2.338 116 E HA 0.048 4.398 4.350 -0.000 0.000 0.197 116 E C 1.667 178.312 176.600 0.074 0.000 1.007 116 E CA 0.585 57.049 56.400 0.106 0.000 0.849 116 E CB -0.036 29.786 29.700 0.203 0.000 0.774 116 E HN 0.478 nan 8.360 nan 0.000 0.506 117 L N 0.459 121.688 121.223 0.010 0.000 2.653 117 L HA 0.047 4.387 4.340 -0.000 0.000 0.232 117 L C 2.613 179.475 176.870 -0.013 0.000 1.169 117 L CA 0.028 54.855 54.840 -0.021 0.000 0.951 117 L CB -0.568 41.418 42.059 -0.122 0.000 1.181 117 L HN 0.157 nan 8.230 nan 0.000 0.460 118 Q N 0.236 120.039 119.800 0.005 0.000 2.173 118 Q HA -0.264 4.076 4.340 -0.000 0.000 0.208 118 Q C 1.512 177.520 176.000 0.014 0.000 0.989 118 Q CA 2.315 58.123 55.803 0.008 0.000 0.872 118 Q CB -0.360 28.388 28.738 0.017 0.000 0.909 118 Q HN 0.479 nan 8.270 nan 0.000 0.420 119 D N -1.673 118.739 120.400 0.021 0.000 2.407 119 D HA 0.403 5.043 4.640 -0.000 0.000 0.208 119 D C 0.446 176.761 176.300 0.026 0.000 1.083 119 D CA 0.639 54.654 54.000 0.024 0.000 0.844 119 D CB 0.028 40.842 40.800 0.023 0.000 0.967 119 D HN 0.670 nan 8.370 nan 0.000 0.506 120 A N 1.123 123.957 122.820 0.024 0.000 2.565 120 A HA 0.396 4.716 4.320 -0.000 0.000 0.237 120 A C 0.668 178.275 177.584 0.039 0.000 1.053 120 A CA 0.196 52.248 52.037 0.025 0.000 0.755 120 A CB 0.167 19.177 19.000 0.016 0.000 0.980 120 A HN 0.171 nan 8.150 nan 0.000 0.506 121 A N 1.682 124.525 122.820 0.038 0.000 2.322 121 A HA 0.600 4.920 4.320 -0.000 0.000 0.269 121 A C -0.343 177.323 177.584 0.137 0.000 1.094 121 A CA -0.342 51.743 52.037 0.080 0.000 0.807 121 A CB 0.446 19.428 19.000 -0.029 0.000 1.047 121 A HN 1.547 nan 8.150 nan 0.000 0.487 122 L N 1.805 123.187 121.223 0.266 0.000 2.362 122 L HA 0.729 5.069 4.340 -0.000 0.000 0.275 122 L C -1.229 175.843 176.870 0.336 0.000 0.998 122 L CA -0.581 54.402 54.840 0.238 0.000 0.820 122 L CB 1.726 43.889 42.059 0.173 0.000 1.270 122 L HN 0.643 nan 8.230 nan 0.000 0.415 123 L N 6.294 127.637 121.223 0.201 0.000 2.343 123 L HA 0.705 5.045 4.340 -0.000 0.000 0.278 123 L C -1.374 175.432 176.870 -0.106 0.000 0.996 123 L CA -0.307 54.561 54.840 0.046 0.000 0.831 123 L CB 1.852 43.936 42.059 0.041 0.000 1.232 123 L HN 0.387 nan 8.230 nan 0.000 0.413 124 V N 5.703 125.558 119.914 -0.098 0.000 2.472 124 V HA 0.416 4.536 4.120 -0.000 0.000 0.290 124 V C -0.347 175.697 176.094 -0.084 0.000 1.037 124 V CA -0.175 62.130 62.300 0.007 0.000 0.908 124 V CB 1.462 33.377 31.823 0.154 0.000 0.985 124 V HN 0.607 nan 8.190 nan 0.000 0.454 125 F N 2.989 122.964 119.950 0.042 0.000 2.311 125 F HA 0.522 5.049 4.527 -0.000 0.000 0.371 125 F C 0.869 176.660 175.800 -0.016 0.000 1.083 125 F CA -0.861 57.141 58.000 0.003 0.000 1.113 125 F CB 1.209 40.198 39.000 -0.018 0.000 1.349 125 F HN 0.597 nan 8.300 nan 0.000 0.470 126 A N 4.913 127.862 122.820 0.215 0.000 2.770 126 A HA 0.010 4.330 4.320 -0.000 0.000 0.292 126 A C 0.187 177.817 177.584 0.076 0.000 1.604 126 A CA 0.021 52.125 52.037 0.112 0.000 1.271 126 A CB -0.628 18.426 19.000 0.089 0.000 1.075 126 A HN 0.820 nan 8.150 nan 0.000 0.573 127 N N 1.192 119.916 118.700 0.040 0.000 2.463 127 N HA 0.225 4.965 4.740 -0.000 0.000 0.270 127 N C -0.210 175.283 175.510 -0.028 0.000 1.205 127 N CA -0.376 52.661 53.050 -0.022 0.000 0.974 127 N CB 0.343 38.796 38.487 -0.056 0.000 1.197 127 N HN 0.537 nan 8.380 nan 0.000 0.504 128 K N 0.487 120.859 120.400 -0.046 0.000 3.338 128 K HA -0.135 4.185 4.320 -0.000 0.000 0.292 128 K C 0.399 176.986 176.600 -0.022 0.000 1.268 128 K CA 0.163 56.429 56.287 -0.036 0.000 0.853 128 K CB -0.985 31.497 32.500 -0.031 0.000 1.342 128 K HN 0.628 nan 8.250 nan 0.000 0.501 129 Q N 0.585 120.373 119.800 -0.020 0.000 2.368 129 Q HA -0.163 4.177 4.340 -0.000 0.000 0.210 129 Q C 1.363 177.356 176.000 -0.012 0.000 0.982 129 Q CA 2.306 58.103 55.803 -0.010 0.000 0.884 129 Q CB -0.167 28.568 28.738 -0.006 0.000 0.933 129 Q HN 0.745 nan 8.270 nan 0.000 0.460 130 D N -1.169 119.220 120.400 -0.019 0.000 2.317 130 D HA -0.089 4.551 4.640 -0.000 0.000 0.211 130 D C 0.373 176.665 176.300 -0.014 0.000 0.966 130 D CA 0.346 54.336 54.000 -0.017 0.000 0.876 130 D CB 0.118 40.906 40.800 -0.021 0.000 0.927 130 D HN -0.096 nan 8.370 nan 0.000 0.519 131 Q N 0.826 120.618 119.800 -0.014 0.000 2.306 131 Q HA 0.303 4.643 4.340 -0.000 0.000 0.241 131 Q C -2.269 173.727 176.000 -0.007 0.000 0.948 131 Q CA -2.015 53.781 55.803 -0.012 0.000 0.886 131 Q CB 0.648 29.378 28.738 -0.013 0.000 1.227 131 Q HN 0.137 nan 8.270 nan 0.000 0.457 132 P HA 0.098 nan 4.420 nan 0.000 0.266 132 P C -0.055 177.244 177.300 -0.002 0.000 1.215 132 P CA 0.508 63.605 63.100 -0.004 0.000 0.763 132 P CB 0.307 32.005 31.700 -0.004 0.000 0.806 133 G N 2.636 111.436 108.800 -0.000 0.000 2.341 133 G HA2 0.023 3.983 3.960 -0.000 0.000 0.278 133 G HA3 0.023 3.983 3.960 -0.000 0.000 0.278 133 G C 0.061 174.963 174.900 0.003 0.000 1.111 133 G CA -0.201 44.900 45.100 0.002 0.000 0.982 133 G HN 0.784 nan 8.290 nan 0.000 0.502 134 A N 0.587 123.409 122.820 0.003 0.000 2.273 134 A HA 0.808 5.128 4.320 -0.000 0.000 0.315 134 A C 0.412 178.002 177.584 0.010 0.000 1.256 134 A CA -0.674 51.366 52.037 0.005 0.000 0.851 134 A CB 0.799 19.799 19.000 0.001 0.000 1.172 134 A HN 0.959 nan 8.150 nan 0.000 0.508 135 L N 2.191 123.422 121.223 0.014 0.000 2.529 135 L HA 0.071 4.411 4.340 -0.000 0.000 0.287 135 L C 1.568 178.451 176.870 0.021 0.000 1.241 135 L CA 1.017 55.868 54.840 0.018 0.000 0.857 135 L CB 0.163 42.236 42.059 0.023 0.000 1.113 135 L HN 0.898 nan 8.230 nan 0.000 0.504 136 S N 2.224 117.937 115.700 0.022 0.000 2.587 136 S HA 0.326 4.796 4.470 -0.000 0.000 0.260 136 S C 1.282 175.902 174.600 0.033 0.000 1.353 136 S CA -0.135 58.079 58.200 0.023 0.000 0.995 136 S CB 0.743 63.956 63.200 0.020 0.000 0.912 136 S HN 0.736 nan 8.310 nan 0.000 0.568 137 A N 1.556 124.397 122.820 0.035 0.000 1.845 137 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 137 A C 2.539 180.155 177.584 0.054 0.000 1.195 137 A CA 2.121 54.187 52.037 0.048 0.000 0.616 137 A CB -1.794 17.229 19.000 0.038 0.000 0.832 137 A HN 1.091 nan 8.150 nan 0.000 0.443 138 S N -0.647 115.080 115.700 0.044 0.000 2.402 138 S HA -0.234 4.236 4.470 -0.000 0.000 0.233 138 S C 1.870 176.499 174.600 0.049 0.000 1.030 138 S CA 1.886 60.117 58.200 0.050 0.000 1.003 138 S CB -0.407 62.814 63.200 0.036 0.000 0.813 138 S HN 0.630 nan 8.310 nan 0.000 0.477 139 E N -0.355 119.869 120.200 0.040 0.000 2.150 139 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 139 E C 1.956 178.582 176.600 0.043 0.000 0.985 139 E CA 1.331 57.752 56.400 0.036 0.000 0.814 139 E CB 0.033 29.751 29.700 0.029 0.000 0.752 139 E HN 0.423 nan 8.360 nan 0.000 0.466 140 V N 0.058 120.004 119.914 0.054 0.000 2.535 140 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 140 V C 2.221 178.358 176.094 0.072 0.000 1.045 140 V CA 1.473 63.813 62.300 0.066 0.000 1.058 140 V CB -0.172 31.697 31.823 0.077 0.000 0.689 140 V HN 0.223 nan 8.190 nan 0.000 0.461 141 S N 0.382 116.134 115.700 0.086 0.000 2.440 141 S HA -0.224 4.246 4.470 -0.000 0.000 0.238 141 S C 2.136 176.757 174.600 0.035 0.000 1.010 141 S CA 2.159 60.416 58.200 0.095 0.000 0.972 141 S CB -0.220 63.086 63.200 0.176 0.000 0.774 141 S HN 0.694 nan 8.310 nan 0.000 0.501 142 K N 1.061 121.484 120.400 0.038 0.000 2.067 142 K HA 0.216 4.536 4.320 -0.000 0.000 0.203 142 K C 1.814 178.422 176.600 0.012 0.000 1.048 142 K CA 1.154 57.453 56.287 0.019 0.000 0.954 142 K CB -0.992 31.522 32.500 0.023 0.000 0.737 142 K HN 0.538 nan 8.250 nan 0.000 0.444 143 E N 0.188 120.405 120.200 0.028 0.000 2.401 143 E HA -0.002 4.348 4.350 -0.000 0.000 0.199 143 E C 1.540 178.169 176.600 0.047 0.000 1.023 143 E CA 0.791 57.210 56.400 0.032 0.000 0.859 143 E CB 0.071 29.797 29.700 0.043 0.000 0.780 143 E HN 0.536 nan 8.360 nan 0.000 0.523 144 L N -0.529 120.725 121.223 0.052 0.000 2.664 144 L HA 0.117 4.457 4.340 -0.000 0.000 0.233 144 L C -0.133 176.793 176.870 0.095 0.000 1.113 144 L CA -0.090 54.806 54.840 0.095 0.000 0.896 144 L CB 0.042 42.143 42.059 0.070 0.000 1.163 144 L HN -0.004 nan 8.230 nan 0.000 0.497 145 N N -0.625 118.070 118.700 -0.008 0.000 2.782 145 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 145 N C 0.825 176.238 175.510 -0.161 0.000 1.101 145 N CA 0.505 53.519 53.050 -0.061 0.000 0.764 145 N CB -1.800 36.643 38.487 -0.073 0.000 1.122 145 N HN 0.220 nan 8.380 nan 0.000 0.561 146 L N -0.861 120.182 121.223 -0.299 0.000 2.351 146 L HA -0.192 4.148 4.340 -0.000 0.000 0.220 146 L C 1.787 178.081 176.870 -0.961 0.000 1.127 146 L CA 1.069 55.434 54.840 -0.791 0.000 0.786 146 L CB -0.514 40.977 42.059 -0.947 0.000 0.914 146 L HN 0.224 nan 8.230 nan 0.000 0.443 147 V N -0.356 119.312 119.914 -0.411 0.000 2.379 147 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 147 V C 2.970 178.972 176.094 -0.152 0.000 1.044 147 V CA 1.969 64.162 62.300 -0.178 0.000 1.036 147 V CB -1.168 30.634 31.823 -0.035 0.000 0.664 147 V HN 0.584 nan 8.190 nan 0.000 0.453 148 E N 0.886 120.996 120.200 -0.151 0.000 2.268 148 E HA 0.160 4.510 4.350 -0.000 0.000 0.195 148 E C 1.313 177.844 176.600 -0.115 0.000 0.995 148 E CA 1.081 57.422 56.400 -0.099 0.000 0.836 148 E CB -1.106 28.545 29.700 -0.082 0.000 0.763 148 E HN 0.826 nan 8.360 nan 0.000 0.491 149 L N 0.452 121.542 121.223 -0.222 0.000 2.513 149 L HA 0.644 4.984 4.340 -0.000 0.000 0.272 149 L C 0.698 177.493 176.870 -0.126 0.000 1.187 149 L CA 0.493 55.198 54.840 -0.224 0.000 0.895 149 L CB -0.944 40.846 42.059 -0.448 0.000 1.147 149 L HN 0.777 nan 8.230 nan 0.000 0.483 150 K N 1.337 121.711 120.400 -0.043 0.000 2.395 150 K HA 0.792 5.112 4.320 -0.000 0.000 0.247 150 K C 0.613 177.237 176.600 0.039 0.000 0.973 150 K CA 0.442 56.741 56.287 0.020 0.000 0.828 150 K CB 0.570 33.079 32.500 0.016 0.000 1.272 150 K HN 2.634 nan 8.250 nan 0.000 0.439 151 D N 0.084 120.524 120.400 0.066 0.000 2.828 151 D HA -0.020 4.620 4.640 -0.000 0.000 0.241 151 D C 0.012 176.357 176.300 0.075 0.000 1.142 151 D CA 1.810 55.848 54.000 0.063 0.000 0.755 151 D CB -1.445 39.378 40.800 0.038 0.000 1.014 151 D HN 1.193 nan 8.370 nan 0.000 0.420 152 R N -1.049 119.527 120.500 0.127 0.000 2.736 152 R HA 0.483 4.823 4.340 -0.000 0.000 0.250 152 R C -1.320 175.140 176.300 0.266 0.000 1.098 152 R CA -0.188 56.005 56.100 0.155 0.000 0.978 152 R CB 0.918 31.287 30.300 0.115 0.000 1.263 152 R HN 0.255 nan 8.270 nan 0.000 0.460 153 S N 5.311 121.146 115.700 0.226 0.000 2.405 153 S HA 0.336 4.806 4.470 -0.000 0.000 0.291 153 S C -0.712 174.155 174.600 0.444 0.000 1.137 153 S CA -0.429 57.938 58.200 0.278 0.000 1.061 153 S CB -0.095 63.202 63.200 0.162 0.000 1.001 153 S HN 0.453 nan 8.310 nan 0.000 0.507 154 W N 2.025 123.461 121.300 0.227 0.000 2.992 154 W HA 0.825 5.485 4.660 -0.000 0.000 0.342 154 W C -0.778 175.641 176.519 -0.168 0.000 1.176 154 W CA -1.166 56.248 57.345 0.116 0.000 1.118 154 W CB 1.020 30.479 29.460 -0.001 0.000 1.457 154 W HN 0.507 nan 8.180 nan 0.000 0.573 155 S N 1.383 116.765 115.700 -0.531 0.000 2.558 155 S HA 0.582 5.052 4.470 -0.000 0.000 0.277 155 S C -2.081 172.245 174.600 -0.457 0.000 1.143 155 S CA -0.728 56.831 58.200 -1.069 0.000 0.865 155 S CB 1.555 63.525 63.200 -2.050 0.000 1.102 155 S HN 0.692 nan 8.310 nan 0.000 0.454 156 I N 3.005 123.368 120.570 -0.346 0.000 2.740 156 I HA 0.892 5.062 4.170 -0.000 0.000 0.303 156 I C -1.508 174.525 176.117 -0.141 0.000 1.044 156 I CA -0.773 60.467 61.300 -0.100 0.000 1.064 156 I CB 1.929 39.993 38.000 0.107 0.000 1.249 156 I HN 0.591 nan 8.210 nan 0.000 0.433 157 V N 5.707 125.609 119.914 -0.018 0.000 2.851 157 V HA 0.571 4.691 4.120 -0.000 0.000 0.307 157 V C -0.161 176.044 176.094 0.185 0.000 1.129 157 V CA -0.690 61.654 62.300 0.074 0.000 0.932 157 V CB 1.734 33.650 31.823 0.155 0.000 1.024 157 V HN 0.867 nan 8.190 nan 0.000 0.426 158 A N 3.445 126.331 122.820 0.110 0.000 2.388 158 A HA 0.851 5.171 4.320 -0.000 0.000 0.257 158 A C 0.316 177.945 177.584 0.076 0.000 1.095 158 A CA 0.392 52.480 52.037 0.085 0.000 0.791 158 A CB 0.515 19.540 19.000 0.041 0.000 1.029 158 A HN 1.537 nan 8.150 nan 0.000 0.489 159 S N 0.256 115.968 115.700 0.020 0.000 2.565 159 S HA 0.677 5.147 4.470 -0.000 0.000 0.269 159 S C -0.727 173.813 174.600 -0.101 0.000 1.153 159 S CA -0.464 57.685 58.200 -0.085 0.000 0.835 159 S CB 1.485 64.508 63.200 -0.295 0.000 1.122 159 S HN 0.875 nan 8.310 nan 0.000 0.462 160 S N 1.209 116.839 115.700 -0.117 0.000 2.128 160 S HA 0.578 5.048 4.470 -0.000 0.000 0.157 160 S C 1.252 175.783 174.600 -0.116 0.000 1.650 160 S CA -0.217 57.928 58.200 -0.093 0.000 1.269 160 S CB 0.485 63.652 63.200 -0.056 0.000 1.227 160 S HN 1.107 nan 8.310 nan 0.000 0.405 161 A N 2.532 125.250 122.820 -0.170 0.000 1.929 161 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 161 A C 1.918 179.447 177.584 -0.092 0.000 1.211 161 A CA 1.964 53.898 52.037 -0.172 0.000 0.657 161 A CB -0.793 18.095 19.000 -0.186 0.000 0.827 161 A HN 0.736 nan 8.150 nan 0.000 0.462 162 I N -0.712 119.814 120.570 -0.074 0.000 2.145 162 I HA -0.322 3.848 4.170 -0.000 0.000 0.244 162 I C 2.474 178.572 176.117 -0.032 0.000 1.075 162 I CA 2.665 63.937 61.300 -0.048 0.000 1.332 162 I CB -0.213 37.761 38.000 -0.044 0.000 1.033 162 I HN 0.399 nan 8.210 nan 0.000 0.410 163 K N 0.489 120.869 120.400 -0.034 0.000 2.417 163 K HA 0.316 4.636 4.320 -0.000 0.000 0.196 163 K C 1.241 177.833 176.600 -0.014 0.000 1.023 163 K CA 0.643 56.918 56.287 -0.020 0.000 1.122 163 K CB -0.736 31.751 32.500 -0.022 0.000 0.850 163 K HN 0.777 nan 8.250 nan 0.000 0.521 164 G N 1.045 109.832 108.800 -0.023 0.000 2.187 164 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.261 164 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.261 164 G C -0.139 174.752 174.900 -0.014 0.000 1.000 164 G CA 0.441 45.539 45.100 -0.003 0.000 0.718 164 G HN 0.692 nan 8.290 nan 0.000 0.519 165 E N -0.392 119.782 120.200 -0.042 0.000 2.257 165 E HA 0.442 4.792 4.350 -0.000 0.000 0.278 165 E C 1.355 177.922 176.600 -0.056 0.000 1.049 165 E CA 0.526 56.905 56.400 -0.035 0.000 0.876 165 E CB 0.719 30.401 29.700 -0.030 0.000 1.035 165 E HN 1.076 nan 8.360 nan 0.000 0.419 166 G N 3.678 112.473 108.800 -0.009 0.000 2.317 166 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.227 166 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.227 166 G C 1.013 175.965 174.900 0.085 0.000 1.042 166 G CA 0.122 45.242 45.100 0.034 0.000 0.623 166 G HN 0.498 nan 8.290 nan 0.000 0.509 167 I N 1.940 122.479 120.570 -0.052 0.000 2.113 167 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 167 I C 2.832 179.123 176.117 0.291 0.000 1.064 167 I CA 2.685 63.990 61.300 0.008 0.000 1.320 167 I CB -1.925 36.059 38.000 -0.027 0.000 1.028 167 I HN 0.349 nan 8.210 nan 0.000 0.406 168 T N 0.559 115.278 114.554 0.274 0.000 2.737 168 T HA -0.141 4.209 4.350 -0.000 0.000 0.265 168 T C 1.783 176.593 174.700 0.184 0.000 1.038 168 T CA 1.396 63.657 62.100 0.267 0.000 1.144 168 T CB -0.169 68.746 68.868 0.077 0.000 0.866 168 T HN 0.307 nan 8.240 nan 0.000 0.434 169 E N 0.955 121.245 120.200 0.151 0.000 2.085 169 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 169 E C 2.390 179.106 176.600 0.194 0.000 0.994 169 E CA 1.251 57.730 56.400 0.132 0.000 0.801 169 E CB -0.806 28.953 29.700 0.098 0.000 0.743 169 E HN 0.519 nan 8.360 nan 0.000 0.453 170 G N 0.729 109.702 108.800 0.289 0.000 2.453 170 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 170 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 170 G C 1.546 176.617 174.900 0.285 0.000 1.201 170 G CA 0.712 45.994 45.100 0.304 0.000 0.784 170 G HN 0.148 nan 8.290 nan 0.000 0.545 171 L N 0.427 121.823 121.223 0.289 0.000 2.079 171 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 171 L C 2.594 179.499 176.870 0.059 0.000 1.081 171 L CA 1.386 56.321 54.840 0.158 0.000 0.752 171 L CB -0.419 41.714 42.059 0.123 0.000 0.896 171 L HN 0.284 nan 8.230 nan 0.000 0.433 172 D N -0.274 120.179 120.400 0.089 0.000 2.103 172 D HA -0.286 4.354 4.640 -0.000 0.000 0.190 172 D C 1.919 178.241 176.300 0.037 0.000 0.997 172 D CA 1.842 55.861 54.000 0.032 0.000 0.833 172 D CB -0.136 40.699 40.800 0.058 0.000 0.961 172 D HN 0.407 nan 8.370 nan 0.000 0.447 173 W N 1.479 122.758 121.300 -0.036 0.000 2.315 173 W HA -0.276 4.384 4.660 -0.000 0.000 0.323 173 W C 2.284 178.773 176.519 -0.051 0.000 1.233 173 W CA 1.841 59.156 57.345 -0.050 0.000 1.267 173 W CB -0.970 28.451 29.460 -0.066 0.000 1.160 173 W HN 0.103 nan 8.180 nan 0.000 0.474 174 L N 1.191 122.310 121.223 -0.172 0.000 1.990 174 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 174 L C 2.439 179.075 176.870 -0.390 0.000 1.072 174 L CA 2.406 56.977 54.840 -0.447 0.000 0.755 174 L CB -1.354 40.697 42.059 -0.014 0.000 0.889 174 L HN 0.234 nan 8.230 nan 0.000 0.432 175 I N -0.378 120.071 120.570 -0.202 0.000 2.151 175 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 175 I C 2.176 178.183 176.117 -0.184 0.000 1.080 175 I CA 1.657 62.870 61.300 -0.146 0.000 1.339 175 I CB -0.675 37.234 38.000 -0.152 0.000 1.039 175 I HN 0.342 nan 8.210 nan 0.000 0.409 176 D N 0.575 120.837 120.400 -0.230 0.000 2.104 176 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 176 D C 2.339 178.478 176.300 -0.269 0.000 0.994 176 D CA 1.269 55.142 54.000 -0.212 0.000 0.830 176 D CB -0.445 40.239 40.800 -0.193 0.000 0.959 176 D HN 0.169 nan 8.370 nan 0.000 0.452 177 V N 1.393 121.024 119.914 -0.471 0.000 2.255 177 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 177 V C 2.602 178.544 176.094 -0.254 0.000 1.051 177 V CA 1.314 63.349 62.300 -0.442 0.000 1.018 177 V CB -0.496 30.865 31.823 -0.770 0.000 0.641 177 V HN 0.185 nan 8.190 nan 0.000 0.445 178 I N -0.175 120.257 120.570 -0.229 0.000 2.127 178 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 178 I C 2.639 178.712 176.117 -0.073 0.000 1.075 178 I CA 2.199 63.431 61.300 -0.113 0.000 1.334 178 I CB -0.502 37.462 38.000 -0.060 0.000 1.040 178 I HN 0.307 nan 8.210 nan 0.000 0.405 179 K N 0.910 121.267 120.400 -0.071 0.000 2.020 179 K HA -0.303 4.017 4.320 -0.000 0.000 0.212 179 K C 2.116 178.688 176.600 -0.046 0.000 1.050 179 K CA 2.144 58.407 56.287 -0.040 0.000 0.929 179 K CB -0.116 32.364 32.500 -0.033 0.000 0.714 179 K HN 0.086 nan 8.250 nan 0.000 0.443 180 E N 1.268 121.426 120.200 -0.070 0.000 2.033 180 E HA -0.268 4.082 4.350 -0.000 0.000 0.199 180 E C 1.791 178.364 176.600 -0.044 0.000 1.011 180 E CA 2.196 58.561 56.400 -0.058 0.000 0.815 180 E CB -0.409 29.245 29.700 -0.077 0.000 0.755 180 E HN 0.369 nan 8.360 nan 0.000 0.451 181 E N -0.078 120.090 120.200 -0.053 0.000 2.171 181 E HA -0.258 4.091 4.350 -0.000 0.000 0.197 181 E C 2.002 178.588 176.600 -0.024 0.000 0.997 181 E CA 1.725 58.104 56.400 -0.035 0.000 0.810 181 E CB -0.346 29.330 29.700 -0.040 0.000 0.738 181 E HN 0.219 nan 8.360 nan 0.000 0.467 182 Q N -0.228 119.557 119.800 -0.025 0.000 2.172 182 Q HA 0.122 4.462 4.340 -0.000 0.000 0.200 182 Q C 0.570 176.559 176.000 -0.019 0.000 0.964 182 Q CA 0.514 56.306 55.803 -0.019 0.000 0.855 182 Q CB -0.037 28.690 28.738 -0.019 0.000 0.918 182 Q HN 0.338 nan 8.270 nan 0.000 0.444 183 L N 0.000 121.212 121.223 -0.019 0.000 2.949 183 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 183 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 183 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502