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 1az0_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDEXXXXDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNXXXX DATA SEQUENCE XIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXXSLKTY DATA SEQUENCE NIXELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.462 174.600 -0.231 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 3 L N 1.658 122.543 121.223 -0.563 0.000 1.997 3 L HA -0.012 4.345 4.340 0.029 0.000 0.216 3 L C 2.732 179.453 176.870 -0.248 0.000 1.074 3 L CA 2.644 57.087 54.840 -0.662 0.000 0.763 3 L CB -0.735 41.040 42.059 -0.474 0.000 0.890 3 L HN 0.889 nan 8.230 nan 0.000 0.434 4 R N -0.751 119.637 120.500 -0.185 0.000 2.091 4 R HA -0.170 4.188 4.340 0.029 0.000 0.238 4 R C 2.364 178.496 176.300 -0.280 0.000 1.136 4 R CA 1.855 57.721 56.100 -0.390 0.000 0.959 4 R CB -0.359 29.607 30.300 -0.557 0.000 0.856 4 R HN 0.717 nan 8.270 nan 0.000 0.437 5 S N 0.045 115.641 115.700 -0.172 0.000 2.406 5 S HA -0.089 4.398 4.470 0.029 0.000 0.228 5 S C 1.396 175.953 174.600 -0.072 0.000 1.020 5 S CA 1.121 59.252 58.200 -0.115 0.000 0.965 5 S CB -0.133 63.026 63.200 -0.068 0.000 0.798 5 S HN 0.290 nan 8.310 nan 0.000 0.488 6 D N 1.583 121.960 120.400 -0.038 0.000 2.097 6 D HA -0.010 4.647 4.640 0.029 0.000 0.195 6 D C 1.894 178.185 176.300 -0.014 0.000 0.989 6 D CA 0.790 54.802 54.000 0.022 0.000 0.827 6 D CB -0.553 40.344 40.800 0.162 0.000 0.966 6 D HN 0.304 nan 8.370 nan 0.000 0.456 7 L N 0.983 122.173 121.223 -0.054 0.000 2.012 7 L HA -0.107 4.251 4.340 0.029 0.000 0.210 7 L C 2.173 178.992 176.870 -0.086 0.000 1.073 7 L CA 1.394 56.193 54.840 -0.067 0.000 0.748 7 L CB -0.709 41.306 42.059 -0.075 0.000 0.891 7 L HN 0.036 nan 8.230 nan 0.000 0.431 8 I N -0.152 120.344 120.570 -0.123 0.000 2.208 8 I HA -0.333 3.855 4.170 0.029 0.000 0.245 8 I C 2.059 178.139 176.117 -0.062 0.000 1.097 8 I CA 1.240 62.474 61.300 -0.110 0.000 1.363 8 I CB -0.532 37.388 38.000 -0.133 0.000 1.051 8 I HN 0.401 nan 8.210 nan 0.000 0.413 9 N N 1.156 119.828 118.700 -0.048 0.000 2.142 9 N HA -0.103 4.655 4.740 0.029 0.000 0.186 9 N C 1.942 177.444 175.510 -0.012 0.000 1.023 9 N CA 1.582 54.618 53.050 -0.023 0.000 0.852 9 N CB -0.447 38.032 38.487 -0.014 0.000 0.998 9 N HN 0.341 nan 8.380 nan 0.000 0.424 10 A N 1.250 124.059 122.820 -0.017 0.000 1.933 10 A HA -0.056 4.281 4.320 0.029 0.000 0.218 10 A C 2.375 179.954 177.584 -0.009 0.000 1.175 10 A CA 0.968 52.995 52.037 -0.016 0.000 0.628 10 A CB -0.699 18.285 19.000 -0.027 0.000 0.814 10 A HN 0.203 nan 8.150 nan 0.000 0.444 11 L N -1.658 119.557 121.223 -0.014 0.000 2.072 11 L HA -0.157 4.200 4.340 0.029 0.000 0.205 11 L C 3.072 179.969 176.870 0.045 0.000 1.079 11 L CA 1.816 56.665 54.840 0.014 0.000 0.752 11 L CB -1.091 40.944 42.059 -0.040 0.000 0.906 11 L HN 0.604 nan 8.230 nan 0.000 0.436 12 Y N 0.013 120.323 120.300 0.018 0.000 2.145 12 Y HA -0.294 4.273 4.550 0.029 0.000 0.286 12 Y C 2.454 178.388 175.900 0.056 0.000 1.145 12 Y CA 2.401 60.521 58.100 0.034 0.000 1.148 12 Y CB -1.666 36.808 38.460 0.023 0.000 0.981 12 Y HN 0.416 nan 8.280 nan 0.000 0.507 13 D N 0.475 120.901 120.400 0.043 0.000 2.088 13 D HA 0.108 4.765 4.640 0.029 0.000 0.191 13 D C 1.492 177.838 176.300 0.076 0.000 0.992 13 D CA 2.336 56.364 54.000 0.046 0.000 0.831 13 D CB -1.126 39.689 40.800 0.025 0.000 0.973 13 D HN 0.963 nan 8.370 nan 0.000 0.447 20 V N 0.951 120.923 119.914 0.097 0.000 2.585 20 V HA 0.337 4.475 4.120 0.029 0.000 0.296 20 V C 1.830 177.942 176.094 0.030 0.000 1.035 20 V CA 0.529 62.861 62.300 0.053 0.000 1.084 20 V CB 0.834 32.640 31.823 -0.027 0.000 0.953 20 V HN 1.343 nan 8.190 nan 0.000 0.483 21 C N 1.839 121.124 119.300 -0.026 0.000 3.642 21 C HA 0.779 5.256 4.460 0.029 0.000 0.305 21 C C 0.705 175.645 174.990 -0.085 0.000 1.492 21 C CA -0.021 58.942 59.018 -0.093 0.000 1.809 21 C CB -0.927 26.730 27.740 -0.138 0.000 2.639 21 C HN 1.108 nan 8.230 nan 0.000 0.672 22 G N 1.108 109.886 108.800 -0.037 0.000 2.342 22 G HA2 0.513 4.490 3.960 0.029 0.000 0.297 22 G HA3 0.513 4.490 3.960 0.029 0.000 0.297 22 G C -1.489 173.428 174.900 0.028 0.000 1.313 22 G CA -0.310 44.788 45.100 -0.003 0.000 0.830 22 G HN 0.826 nan 8.290 nan 0.000 0.506 23 I N -1.468 119.146 120.570 0.073 0.000 2.498 23 I HA 0.880 5.067 4.170 0.029 0.000 0.301 23 I C -0.583 175.622 176.117 0.147 0.000 0.984 23 I CA -1.139 60.205 61.300 0.074 0.000 1.204 23 I CB 2.008 40.026 38.000 0.029 0.000 1.362 23 I HN 0.562 nan 8.210 nan 0.000 0.471 24 I N 4.052 124.689 120.570 0.111 0.000 2.569 24 I HA 0.467 4.655 4.170 0.029 0.000 0.296 24 I C 0.198 176.387 176.117 0.119 0.000 1.028 24 I CA -0.246 61.133 61.300 0.131 0.000 1.082 24 I CB 2.074 40.121 38.000 0.079 0.000 1.264 24 I HN 0.935 nan 8.210 nan 0.000 0.429 25 S N 5.302 121.098 115.700 0.159 0.000 2.672 25 S HA 0.549 5.036 4.470 0.029 0.000 0.276 25 S C 1.076 175.721 174.600 0.075 0.000 1.207 25 S CA -0.075 58.195 58.200 0.117 0.000 1.002 25 S CB 1.722 65.033 63.200 0.185 0.000 0.998 25 S HN 0.842 nan 8.310 nan 0.000 0.542 26 A N 0.653 123.503 122.820 0.051 0.000 2.125 26 A HA -0.014 4.323 4.320 0.029 0.000 0.219 26 A C 1.573 179.179 177.584 0.036 0.000 1.156 26 A CA 1.439 53.497 52.037 0.036 0.000 0.671 26 A CB -0.844 18.172 19.000 0.026 0.000 0.794 26 A HN 0.870 nan 8.150 nan 0.000 0.459 27 E N -1.379 118.848 120.200 0.046 0.000 2.489 27 E HA 0.326 4.694 4.350 0.029 0.000 0.193 27 E C 1.189 177.812 176.600 0.039 0.000 1.057 27 E CA 0.651 57.075 56.400 0.039 0.000 0.866 27 E CB -0.139 29.588 29.700 0.044 0.000 0.916 27 E HN 0.705 nan 8.360 nan 0.000 0.500 28 G N -0.553 108.275 108.800 0.048 0.000 2.141 28 G HA2 -0.305 3.672 3.960 0.029 0.000 0.242 28 G HA3 -0.305 3.672 3.960 0.029 0.000 0.242 28 G C 0.398 175.320 174.900 0.036 0.000 0.982 28 G CA 0.380 45.504 45.100 0.041 0.000 0.662 28 G HN 0.554 nan 8.290 nan 0.000 0.527 29 K N 0.012 120.440 120.400 0.046 0.000 2.143 29 K HA 0.854 5.192 4.320 0.029 0.000 0.272 29 K C 0.077 176.679 176.600 0.003 0.000 1.001 29 K CA -0.095 56.176 56.287 -0.026 0.000 0.915 29 K CB 1.000 33.435 32.500 -0.107 0.000 1.047 29 K HN 0.677 nan 8.250 nan 0.000 0.458 30 I N 1.780 122.318 120.570 -0.054 0.000 2.441 30 I HA 0.427 4.615 4.170 0.029 0.000 0.295 30 I C -1.122 174.974 176.117 -0.037 0.000 0.994 30 I CA -1.172 60.163 61.300 0.058 0.000 1.144 30 I CB 1.684 39.725 38.000 0.069 0.000 1.314 30 I HN 0.637 nan 8.210 nan 0.000 0.445 31 Y N 6.460 126.802 120.300 0.070 0.000 2.335 31 Y HA 0.415 4.985 4.550 0.032 0.000 0.338 31 Y C -2.138 173.789 175.900 0.045 0.000 0.977 31 Y CA -2.769 55.375 58.100 0.072 0.000 1.114 31 Y CB 0.948 39.428 38.460 0.033 0.000 1.182 31 Y HN 0.344 nan 8.280 nan 0.000 0.463 32 P HA 0.111 nan 4.420 nan 0.000 0.273 32 P C -0.640 176.686 177.300 0.043 0.000 1.250 32 P CA -0.175 62.961 63.100 0.059 0.000 0.793 32 P CB 1.380 33.114 31.700 0.057 0.000 1.011 33 L N 0.138 121.350 121.223 -0.019 0.000 2.334 33 L HA 0.477 4.835 4.340 0.029 0.000 0.277 33 L C 1.434 178.282 176.870 -0.036 0.000 1.075 33 L CA -0.607 54.210 54.840 -0.038 0.000 0.804 33 L CB 0.857 42.873 42.059 -0.071 0.000 1.174 33 L HN 0.451 nan 8.230 nan 0.000 0.438 34 G N 0.100 108.877 108.800 -0.039 0.000 2.562 34 G HA2 0.395 4.373 3.960 0.029 0.000 0.275 34 G HA3 0.395 4.373 3.960 0.029 0.000 0.275 34 G C 0.738 175.610 174.900 -0.046 0.000 1.196 34 G CA 0.283 45.363 45.100 -0.033 0.000 0.908 34 G HN 0.848 nan 8.290 nan 0.000 0.524 35 S N -1.025 114.657 115.700 -0.030 0.000 2.478 35 S HA 0.374 4.861 4.470 0.029 0.000 0.222 35 S C 1.215 175.804 174.600 -0.017 0.000 1.008 35 S CA 1.050 59.237 58.200 -0.021 0.000 0.928 35 S CB -0.733 62.459 63.200 -0.012 0.000 0.781 35 S HN 1.148 nan 8.310 nan 0.000 0.518 36 D N 0.595 120.982 120.400 -0.021 0.000 2.419 36 D HA 0.347 5.004 4.640 0.029 0.000 0.236 36 D C 1.102 177.415 176.300 0.023 0.000 1.165 36 D CA 0.517 54.515 54.000 -0.005 0.000 0.882 36 D CB -0.350 40.448 40.800 -0.004 0.000 1.201 36 D HN 0.263 nan 8.370 nan 0.000 0.443 37 T N 0.373 114.989 114.554 0.104 0.000 2.929 37 T HA 0.018 4.386 4.350 0.029 0.000 0.271 37 T C 2.740 177.488 174.700 0.081 0.000 1.085 37 T CA 1.891 64.105 62.100 0.190 0.000 1.125 37 T CB -0.301 68.752 68.868 0.309 0.000 0.874 37 T HN 0.755 nan 8.240 nan 0.000 0.494 38 K N 1.103 121.530 120.400 0.045 0.000 2.103 38 K HA -0.028 4.309 4.320 0.029 0.000 0.207 38 K C 2.448 179.031 176.600 -0.028 0.000 1.048 38 K CA 1.457 57.756 56.287 0.020 0.000 0.930 38 K CB -1.325 31.182 32.500 0.012 0.000 0.716 38 K HN 0.364 nan 8.250 nan 0.000 0.444 39 V N 0.843 120.720 119.914 -0.062 0.000 2.346 39 V HA -0.117 4.020 4.120 0.029 0.000 0.244 39 V C 2.522 178.487 176.094 -0.215 0.000 1.037 39 V CA 1.516 63.747 62.300 -0.116 0.000 1.029 39 V CB -0.257 31.503 31.823 -0.106 0.000 0.663 39 V HN 0.510 nan 8.190 nan 0.000 0.454 40 L N 0.639 121.695 121.223 -0.278 0.000 2.141 40 L HA -0.129 4.228 4.340 0.029 0.000 0.209 40 L C 2.663 179.305 176.870 -0.380 0.000 1.094 40 L CA 1.629 56.145 54.840 -0.539 0.000 0.763 40 L CB -0.662 40.983 42.059 -0.690 0.000 0.908 40 L HN 0.488 nan 8.230 nan 0.000 0.437 41 S N -1.591 114.070 115.700 -0.065 0.000 2.399 41 S HA -0.178 4.310 4.470 0.029 0.000 0.231 41 S C 1.928 176.517 174.600 -0.018 0.000 1.022 41 S CA 1.676 59.914 58.200 0.063 0.000 0.983 41 S CB -0.759 62.513 63.200 0.121 0.000 0.803 41 S HN 0.351 nan 8.310 nan 0.000 0.480 42 T N 2.349 116.853 114.554 -0.084 0.000 2.777 42 T HA 0.099 4.466 4.350 0.029 0.000 0.266 42 T C 1.688 176.312 174.700 -0.127 0.000 1.040 42 T CA 1.160 63.215 62.100 -0.075 0.000 1.141 42 T CB -0.410 68.414 68.868 -0.074 0.000 0.868 42 T HN 0.230 nan 8.240 nan 0.000 0.444 43 I N 0.681 121.078 120.570 -0.288 0.000 2.142 43 I HA -0.071 4.116 4.170 0.029 0.000 0.240 43 I C 1.807 177.707 176.117 -0.361 0.000 1.078 43 I CA 1.246 62.317 61.300 -0.382 0.000 1.343 43 I CB -0.522 37.100 38.000 -0.629 0.000 1.046 43 I HN 0.148 nan 8.210 nan 0.000 0.405 44 F N 0.929 120.706 119.950 -0.289 0.000 2.216 44 F HA -0.157 4.385 4.527 0.026 0.000 0.300 44 F C 2.757 178.448 175.800 -0.181 0.000 1.085 44 F CA 1.395 59.096 58.000 -0.499 0.000 1.326 44 F CB -1.591 36.852 39.000 -0.927 0.000 1.027 44 F HN 0.220 nan 8.300 nan 0.000 0.497 45 E N 0.755 121.023 120.200 0.115 0.000 2.072 45 E HA -0.126 4.241 4.350 0.029 0.000 0.191 45 E C 2.179 178.902 176.600 0.205 0.000 0.985 45 E CA 1.475 57.993 56.400 0.196 0.000 0.801 45 E CB -1.051 28.731 29.700 0.136 0.000 0.750 45 E HN 0.448 nan 8.360 nan 0.000 0.452 46 L N -1.352 119.946 121.223 0.125 0.000 2.093 46 L HA -0.018 4.339 4.340 0.029 0.000 0.208 46 L C 2.656 179.618 176.870 0.152 0.000 1.085 46 L CA 1.422 56.333 54.840 0.119 0.000 0.755 46 L CB -0.321 41.775 42.059 0.060 0.000 0.904 46 L HN 0.411 nan 8.230 nan 0.000 0.435 47 F N 0.792 120.748 119.950 0.010 0.000 2.134 47 F HA -0.244 4.298 4.527 0.026 0.000 0.299 47 F C 2.608 178.448 175.800 0.066 0.000 1.097 47 F CA 1.871 59.889 58.000 0.030 0.000 1.264 47 F CB -0.131 38.882 39.000 0.022 0.000 1.001 47 F HN -0.042 nan 8.300 nan 0.000 0.479 48 S N 0.158 115.968 115.700 0.184 0.000 2.428 48 S HA -0.094 4.393 4.470 0.029 0.000 0.230 48 S C 1.868 176.428 174.600 -0.066 0.000 1.014 48 S CA 0.721 58.972 58.200 0.085 0.000 0.957 48 S CB -0.305 63.038 63.200 0.238 0.000 0.784 48 S HN 0.363 nan 8.310 nan 0.000 0.499 49 R N 1.452 121.971 120.500 0.032 0.000 2.112 49 R HA -0.121 4.236 4.340 0.029 0.000 0.242 49 R C -0.659 175.580 176.300 -0.102 0.000 1.137 49 R CA 1.881 57.978 56.100 -0.006 0.000 0.944 49 R CB -1.826 28.590 30.300 0.192 0.000 0.857 49 R HN 0.357 nan 8.270 nan 0.000 0.435 50 P HA -0.144 nan 4.420 nan 0.000 0.215 50 P C 1.177 178.400 177.300 -0.129 0.000 1.153 50 P CA 1.294 64.335 63.100 -0.098 0.000 0.853 50 P CB -0.094 31.542 31.700 -0.106 0.000 0.788 51 I N -1.147 119.321 120.570 -0.169 0.000 2.091 51 I HA -0.269 3.918 4.170 0.029 0.000 0.239 51 I C 2.336 178.367 176.117 -0.143 0.000 1.061 51 I CA 1.691 62.900 61.300 -0.151 0.000 1.317 51 I CB -0.860 37.046 38.000 -0.158 0.000 1.031 51 I HN -0.124 nan 8.210 nan 0.000 0.401 52 I N 0.854 121.293 120.570 -0.218 0.000 2.163 52 I HA -0.329 3.858 4.170 0.029 0.000 0.243 52 I C 2.373 178.376 176.117 -0.189 0.000 1.085 52 I CA 1.939 63.074 61.300 -0.275 0.000 1.347 52 I CB -0.541 37.080 38.000 -0.631 0.000 1.044 52 I HN 0.300 nan 8.210 nan 0.000 0.408 53 N N 0.769 119.367 118.700 -0.169 0.000 2.166 53 N HA -0.226 4.531 4.740 0.029 0.000 0.186 53 N C 1.850 177.334 175.510 -0.043 0.000 1.019 53 N CA 1.257 54.260 53.050 -0.079 0.000 0.856 53 N CB -0.033 38.426 38.487 -0.047 0.000 0.993 53 N HN 0.168 nan 8.380 nan 0.000 0.426 54 K N 0.092 120.460 120.400 -0.052 0.000 2.002 54 K HA -0.091 4.247 4.320 0.029 0.000 0.209 54 K C 1.568 178.165 176.600 -0.005 0.000 1.048 54 K CA 1.084 57.352 56.287 -0.032 0.000 0.930 54 K CB -0.050 32.424 32.500 -0.044 0.000 0.714 54 K HN 0.153 nan 8.250 nan 0.000 0.438 55 I N 1.424 121.995 120.570 0.003 0.000 2.252 55 I HA -0.182 4.005 4.170 0.029 0.000 0.245 55 I C 2.571 178.781 176.117 0.156 0.000 1.102 55 I CA 1.283 62.628 61.300 0.074 0.000 1.385 55 I CB -1.700 36.328 38.000 0.047 0.000 1.064 55 I HN 0.180 nan 8.210 nan 0.000 0.414 56 A N 0.922 123.785 122.820 0.072 0.000 1.883 56 A HA -0.255 4.082 4.320 0.029 0.000 0.217 56 A C 2.510 180.191 177.584 0.163 0.000 1.186 56 A CA 2.686 54.785 52.037 0.104 0.000 0.624 56 A CB -1.128 17.890 19.000 0.029 0.000 0.822 56 A HN 0.468 nan 8.150 nan 0.000 0.444 57 E N -0.660 119.586 120.200 0.076 0.000 2.058 57 E HA -0.235 4.132 4.350 0.029 0.000 0.194 57 E C 2.269 178.889 176.600 0.033 0.000 0.997 57 E CA 2.974 59.399 56.400 0.042 0.000 0.801 57 E CB -1.435 28.270 29.700 0.007 0.000 0.746 57 E HN 0.921 nan 8.360 nan 0.000 0.450 58 K N 0.450 120.858 120.400 0.013 0.000 2.218 58 K HA -0.178 4.160 4.320 0.029 0.000 0.205 58 K C 1.834 178.330 176.600 -0.173 0.000 1.046 58 K CA 1.720 57.952 56.287 -0.092 0.000 0.933 58 K CB -0.770 31.648 32.500 -0.137 0.000 0.728 58 K HN 0.806 nan 8.250 nan 0.000 0.454 59 H N -1.626 117.509 119.070 0.108 0.000 2.542 59 H HA 0.294 4.868 4.556 0.029 0.000 0.283 59 H C 1.150 176.561 175.328 0.139 0.000 1.059 59 H CA 0.279 56.431 56.048 0.173 0.000 1.162 59 H CB 0.564 30.511 29.762 0.307 0.000 1.539 59 H HN 0.600 nan 8.280 nan 0.000 0.543 60 G N 1.065 109.940 108.800 0.126 0.000 2.160 60 G HA2 -0.288 3.689 3.960 0.029 0.000 0.244 60 G HA3 -0.288 3.689 3.960 0.029 0.000 0.244 60 G C -0.585 174.221 174.900 -0.156 0.000 1.022 60 G CA -0.170 44.906 45.100 -0.041 0.000 0.741 60 G HN 0.345 nan 8.290 nan 0.000 0.508 61 Y N -0.943 119.333 120.300 -0.041 0.000 2.341 61 Y HA 0.650 5.218 4.550 0.030 0.000 0.337 61 Y C 0.807 176.604 175.900 -0.172 0.000 1.014 61 Y CA -1.255 56.779 58.100 -0.110 0.000 1.111 61 Y CB 1.094 39.519 38.460 -0.059 0.000 1.194 61 Y HN 0.093 nan 8.280 nan 0.000 0.462 62 I N 3.538 123.987 120.570 -0.201 0.000 2.529 62 I HA 0.135 4.323 4.170 0.029 0.000 0.284 62 I C -0.270 175.768 176.117 -0.131 0.000 1.082 62 I CA -0.199 60.950 61.300 -0.252 0.000 1.406 62 I CB 0.704 38.378 38.000 -0.543 0.000 1.405 62 I HN 0.246 nan 8.210 nan 0.000 0.548 63 V N 6.483 126.392 119.914 -0.007 0.000 2.472 63 V HA 0.435 4.572 4.120 0.029 0.000 0.290 63 V C -0.089 176.096 176.094 0.152 0.000 1.037 63 V CA -0.747 61.612 62.300 0.098 0.000 0.908 63 V CB 1.402 33.293 31.823 0.114 0.000 0.985 63 V HN 0.650 nan 8.190 nan 0.000 0.454 64 E N 3.264 123.603 120.200 0.232 0.000 2.234 64 E HA 0.470 4.838 4.350 0.029 0.000 0.266 64 E C -1.033 175.668 176.600 0.167 0.000 0.877 64 E CA -0.650 55.885 56.400 0.225 0.000 0.758 64 E CB 2.765 32.660 29.700 0.326 0.000 1.170 64 E HN 0.673 nan 8.360 nan 0.000 0.415 65 E N 2.314 122.566 120.200 0.087 0.000 2.250 65 E HA 0.344 4.711 4.350 0.029 0.000 0.265 65 E C -2.282 174.302 176.600 -0.028 0.000 1.033 65 E CA -2.010 54.366 56.400 -0.041 0.000 0.888 65 E CB 0.753 30.418 29.700 -0.060 0.000 1.151 65 E HN 0.199 nan 8.360 nan 0.000 0.412 66 P HA 0.088 nan 4.420 nan 0.000 0.275 66 P C 0.031 177.286 177.300 -0.076 0.000 1.227 66 P CA 0.067 63.139 63.100 -0.048 0.000 0.781 66 P CB 0.715 32.398 31.700 -0.028 0.000 0.906 67 K N 0.578 120.918 120.400 -0.101 0.000 2.099 67 K HA 0.187 4.524 4.320 0.029 0.000 0.203 67 K C 1.422 177.928 176.600 -0.158 0.000 1.047 67 K CA 1.620 57.844 56.287 -0.105 0.000 0.963 67 K CB -1.407 31.036 32.500 -0.095 0.000 0.759 67 K HN 0.702 nan 8.250 nan 0.000 0.451 68 Q N 1.250 120.871 119.800 -0.299 0.000 2.288 68 Q HA 0.315 4.673 4.340 0.029 0.000 0.254 68 Q C 0.896 176.752 176.000 -0.241 0.000 0.932 68 Q CA -0.101 55.492 55.803 -0.351 0.000 0.902 68 Q CB 0.376 28.706 28.738 -0.681 0.000 1.203 68 Q HN 0.664 nan 8.270 nan 0.000 0.415 69 Q N 0.551 120.278 119.800 -0.122 0.000 2.488 69 Q HA -0.067 4.290 4.340 0.029 0.000 0.211 69 Q C -0.077 175.928 176.000 0.008 0.000 0.967 69 Q CA 1.082 56.855 55.803 -0.050 0.000 0.926 69 Q CB 0.338 29.056 28.738 -0.034 0.000 0.992 69 Q HN 0.908 nan 8.270 nan 0.000 0.506 70 N N -0.613 118.117 118.700 0.050 0.000 2.541 70 N HA 0.072 4.829 4.740 0.029 0.000 0.297 70 N C -1.113 174.571 175.510 0.290 0.000 1.503 70 N CA -0.226 52.904 53.050 0.134 0.000 0.919 70 N CB 0.076 38.628 38.487 0.108 0.000 1.305 70 N HN -0.035 nan 8.380 nan 0.000 0.501 71 H N -0.078 119.023 119.070 0.051 0.000 2.529 71 H HA 0.388 4.959 4.556 0.025 0.000 0.348 71 H C -1.194 174.181 175.328 0.077 0.000 1.152 71 H CA -0.986 55.103 56.048 0.069 0.000 1.202 71 H CB 1.067 30.841 29.762 0.021 0.000 1.562 71 H HN 0.295 nan 8.280 nan 0.000 0.515 72 Y N 4.454 124.746 120.300 -0.013 0.000 2.376 72 Y HA 0.450 5.013 4.550 0.021 0.000 0.325 72 Y C -2.700 173.077 175.900 -0.204 0.000 1.199 72 Y CA -2.210 55.797 58.100 -0.154 0.000 1.206 72 Y CB 1.402 39.657 38.460 -0.342 0.000 1.229 72 Y HN 0.464 nan 8.280 nan 0.000 0.480 73 P HA 0.175 nan 4.420 nan 0.000 0.286 73 P C -0.585 176.447 177.300 -0.447 0.000 1.292 73 P CA -0.158 62.309 63.100 -1.055 0.000 0.842 73 P CB 1.615 32.482 31.700 -1.387 0.000 1.207 74 D N -0.411 119.758 120.400 -0.387 0.000 2.104 74 D HA -0.071 4.586 4.640 0.029 0.000 0.194 74 D C 0.218 175.996 176.300 -0.871 0.000 0.994 74 D CA 1.917 55.567 54.000 -0.583 0.000 0.830 74 D CB -0.363 40.097 40.800 -0.568 0.000 0.959 74 D HN 0.362 nan 8.370 nan 0.000 0.452 75 F N -0.316 119.584 119.950 -0.084 0.000 2.518 75 F HA 0.337 4.885 4.527 0.035 0.000 0.323 75 F C 0.108 175.882 175.800 -0.044 0.000 1.129 75 F CA -0.828 57.151 58.000 -0.035 0.000 0.920 75 F CB 2.060 41.050 39.000 -0.016 0.000 1.160 75 F HN -0.489 nan 8.300 nan 0.000 0.440 76 T N 4.875 119.555 114.554 0.211 0.000 2.758 76 T HA 0.634 5.002 4.350 0.029 0.000 0.285 76 T C -0.664 174.182 174.700 0.243 0.000 0.981 76 T CA -0.411 61.836 62.100 0.245 0.000 0.965 76 T CB 0.633 69.717 68.868 0.360 0.000 0.927 76 T HN 0.170 nan 8.240 nan 0.000 0.448 77 L N 4.945 126.254 121.223 0.143 0.000 2.329 77 L HA 0.690 5.048 4.340 0.029 0.000 0.279 77 L C -0.732 176.314 176.870 0.293 0.000 1.014 77 L CA -0.778 54.137 54.840 0.125 0.000 0.814 77 L CB 0.932 42.921 42.059 -0.116 0.000 1.257 77 L HN 0.721 nan 8.230 nan 0.000 0.424 78 Y N 0.328 120.753 120.300 0.208 0.000 2.565 78 Y HA 0.605 5.171 4.550 0.027 0.000 0.330 78 Y C -1.184 174.703 175.900 -0.023 0.000 1.150 78 Y CA -1.582 56.606 58.100 0.148 0.000 1.055 78 Y CB 0.975 39.359 38.460 -0.126 0.000 1.337 78 Y HN 0.304 nan 8.280 nan 0.000 0.457 79 K N 3.257 123.538 120.400 -0.198 0.000 2.298 79 K HA 0.256 4.593 4.320 0.029 0.000 0.280 79 K C -2.322 174.226 176.600 -0.086 0.000 1.032 79 K CA -1.877 54.197 56.287 -0.355 0.000 0.958 79 K CB 1.352 33.613 32.500 -0.398 0.000 0.978 79 K HN 0.493 nan 8.250 nan 0.000 0.472 80 P HA -0.078 nan 4.420 nan 0.000 0.229 80 P C 0.831 178.135 177.300 0.008 0.000 1.160 80 P CA 0.835 63.946 63.100 0.019 0.000 0.777 80 P CB 0.289 31.968 31.700 -0.035 0.000 0.814 81 S N -1.591 114.081 115.700 -0.046 0.000 2.461 81 S HA 0.006 4.493 4.470 0.029 0.000 0.228 81 S C 1.247 175.825 174.600 -0.038 0.000 1.005 81 S CA 0.906 59.081 58.200 -0.043 0.000 0.942 81 S CB -0.898 62.264 63.200 -0.062 0.000 0.776 81 S HN 0.234 nan 8.310 nan 0.000 0.514 82 E N 1.989 122.165 120.200 -0.039 0.000 3.406 82 E HA 0.404 4.771 4.350 0.029 0.000 0.210 82 E C -2.263 174.307 176.600 -0.050 0.000 1.167 82 E CA -1.936 54.438 56.400 -0.042 0.000 1.132 82 E CB 0.117 29.788 29.700 -0.048 0.000 1.309 82 E HN 0.457 nan 8.360 nan 0.000 0.424 83 P HA 0.053 nan 4.420 nan 0.000 0.245 83 P C 0.578 177.697 177.300 -0.302 0.000 1.212 83 P CA 0.989 63.964 63.100 -0.208 0.000 0.774 83 P CB -0.183 31.388 31.700 -0.215 0.000 0.999 84 N N -0.835 117.745 118.700 -0.200 0.000 2.401 84 N HA 0.347 5.104 4.740 0.029 0.000 0.264 84 N C 0.800 176.211 175.510 -0.165 0.000 1.238 84 N CA -0.119 52.807 53.050 -0.206 0.000 0.889 84 N CB -0.334 38.077 38.487 -0.127 0.000 1.196 84 N HN 0.207 nan 8.380 nan 0.000 0.511 85 K N 1.010 121.317 120.400 -0.155 0.000 3.237 85 K HA 0.344 4.681 4.320 0.029 0.000 0.197 85 K C -0.064 176.468 176.600 -0.114 0.000 1.133 85 K CA -0.482 55.745 56.287 -0.099 0.000 0.944 85 K CB -0.680 31.803 32.500 -0.029 0.000 0.952 85 K HN 0.532 nan 8.250 nan 0.000 0.515 86 K N 0.202 120.438 120.400 -0.274 0.000 2.118 86 K HA 0.619 4.956 4.320 0.029 0.000 0.264 86 K C -0.378 176.089 176.600 -0.222 0.000 1.000 86 K CA -0.592 55.505 56.287 -0.318 0.000 0.929 86 K CB 1.418 33.441 32.500 -0.796 0.000 1.021 86 K HN 0.380 nan 8.250 nan 0.000 0.463 87 I N 1.332 121.800 120.570 -0.170 0.000 2.441 87 I HA 0.335 4.522 4.170 0.029 0.000 0.295 87 I C -0.435 175.569 176.117 -0.189 0.000 0.994 87 I CA -0.827 60.258 61.300 -0.358 0.000 1.144 87 I CB 1.992 39.571 38.000 -0.702 0.000 1.314 87 I HN 0.580 nan 8.210 nan 0.000 0.445 88 A N 7.563 130.167 122.820 -0.360 0.000 2.303 88 A HA 0.852 5.189 4.320 0.029 0.000 0.320 88 A C -0.690 176.746 177.584 -0.246 0.000 1.192 88 A CA -0.427 51.396 52.037 -0.358 0.000 0.821 88 A CB 0.555 19.193 19.000 -0.603 0.000 1.188 88 A HN 0.660 nan 8.150 nan 0.000 0.492 89 I N 1.747 122.267 120.570 -0.084 0.000 2.498 89 I HA 0.403 4.591 4.170 0.029 0.000 0.290 89 I C -1.069 175.133 176.117 0.142 0.000 1.032 89 I CA -0.394 60.975 61.300 0.116 0.000 1.073 89 I CB 2.329 40.454 38.000 0.207 0.000 1.251 89 I HN 0.702 nan 8.210 nan 0.000 0.426 90 D N 5.640 126.139 120.400 0.166 0.000 2.879 90 D HA 0.572 5.230 4.640 0.029 0.000 0.236 90 D C -1.026 175.383 176.300 0.181 0.000 1.171 90 D CA -0.348 53.744 54.000 0.154 0.000 0.868 90 D CB 2.172 43.097 40.800 0.210 0.000 1.598 90 D HN 0.291 nan 8.370 nan 0.000 0.497 91 I N 3.267 123.957 120.570 0.199 0.000 2.353 91 I HA 0.373 4.560 4.170 0.029 0.000 0.293 91 I C 0.028 176.260 176.117 0.192 0.000 0.992 91 I CA -0.558 60.870 61.300 0.214 0.000 1.268 91 I CB 0.898 39.082 38.000 0.308 0.000 1.387 91 I HN 0.034 nan 8.210 nan 0.000 0.478 92 K N 4.172 124.669 120.400 0.162 0.000 2.435 92 K HA 0.724 5.061 4.320 0.029 0.000 0.251 92 K C -0.943 175.874 176.600 0.362 0.000 0.954 92 K CA -0.772 55.651 56.287 0.226 0.000 0.820 92 K CB 2.468 35.051 32.500 0.137 0.000 1.292 92 K HN 0.491 nan 8.250 nan 0.000 0.436 93 T N 0.012 114.846 114.554 0.466 0.000 2.916 93 T HA 0.563 4.931 4.350 0.029 0.000 0.305 93 T C -0.837 174.060 174.700 0.329 0.000 1.119 93 T CA -0.517 61.867 62.100 0.473 0.000 1.008 93 T CB 2.342 71.479 68.868 0.448 0.000 1.129 93 T HN 0.601 nan 8.240 nan 0.000 0.480 94 T N 0.960 115.604 114.554 0.149 0.000 2.711 94 T HA 0.703 5.070 4.350 0.029 0.000 0.302 94 T C -2.037 172.506 174.700 -0.262 0.000 1.373 94 T CA -0.689 61.344 62.100 -0.112 0.000 1.000 94 T CB 1.052 69.581 68.868 -0.566 0.000 1.483 94 T HN 0.625 nan 8.240 nan 0.000 0.499 95 Y N -0.468 119.535 120.300 -0.494 0.000 2.633 95 Y HA 0.861 5.425 4.550 0.022 0.000 0.339 95 Y C -0.506 175.147 175.900 -0.412 0.000 1.045 95 Y CA -0.911 56.706 58.100 -0.805 0.000 1.098 95 Y CB 1.376 39.316 38.460 -0.867 0.000 1.296 95 Y HN 0.692 nan 8.280 nan 0.000 0.494 96 T N -1.084 113.309 114.554 -0.269 0.000 2.900 96 T HA 0.726 5.093 4.350 0.029 0.000 0.295 96 T C -0.460 174.295 174.700 0.091 0.000 1.044 96 T CA -0.290 61.715 62.100 -0.159 0.000 0.995 96 T CB 0.811 69.611 68.868 -0.114 0.000 1.072 96 T HN 1.173 nan 8.240 nan 0.000 0.473 104 K N 2.463 122.818 120.400 -0.075 0.000 2.532 104 K HA 0.765 5.103 4.320 0.029 0.000 0.265 104 K C -2.025 174.422 176.600 -0.255 0.000 0.948 104 K CA -0.759 55.577 56.287 0.082 0.000 0.842 104 K CB 2.319 34.930 32.500 0.185 0.000 1.392 104 K HN 0.481 nan 8.250 nan 0.000 0.436 105 F N 0.445 120.481 119.950 0.142 0.000 2.556 105 F HA 0.453 4.991 4.527 0.020 0.000 0.327 105 F C 0.185 176.050 175.800 0.109 0.000 1.059 105 F CA -0.690 57.374 58.000 0.106 0.000 0.953 105 F CB 2.436 41.505 39.000 0.115 0.000 1.227 105 F HN 0.615 nan 8.300 nan 0.000 0.478 106 T N 0.050 114.777 114.554 0.289 0.000 2.837 106 T HA 0.571 4.939 4.350 0.029 0.000 0.285 106 T C -0.115 174.698 174.700 0.188 0.000 0.984 106 T CA -0.648 61.561 62.100 0.181 0.000 1.049 106 T CB 1.033 69.978 68.868 0.129 0.000 0.947 106 T HN 0.593 nan 8.240 nan 0.000 0.472 107 L N 2.022 123.312 121.223 0.111 0.000 3.066 107 L HA 0.517 4.874 4.340 0.029 0.000 0.265 107 L C 1.117 178.026 176.870 0.065 0.000 1.232 107 L CA -0.399 54.506 54.840 0.108 0.000 1.031 107 L CB -0.323 41.794 42.059 0.096 0.000 1.379 107 L HN 1.238 nan 8.230 nan 0.000 0.563 108 G N -0.460 108.365 108.800 0.042 0.000 2.619 108 G HA2 -0.023 3.955 3.960 0.029 0.000 0.686 108 G HA3 -0.023 3.955 3.960 0.029 0.000 0.686 108 G C -0.074 174.755 174.900 -0.119 0.000 1.256 108 G CA -0.684 44.424 45.100 0.014 0.000 0.826 108 G HN 0.272 nan 8.290 nan 0.000 0.619 109 G N -0.950 107.744 108.800 -0.176 0.000 2.544 109 G HA2 0.572 4.549 3.960 0.029 0.000 0.242 109 G HA3 0.572 4.549 3.960 0.029 0.000 0.242 109 G C 0.600 175.271 174.900 -0.381 0.000 1.247 109 G CA 0.594 45.514 45.100 -0.300 0.000 0.840 109 G HN 1.770 nan 8.290 nan 0.000 0.578 110 Y N -1.402 118.717 120.300 -0.302 0.000 2.458 110 Y HA 0.279 4.848 4.550 0.032 0.000 0.256 110 Y C 1.743 177.505 175.900 -0.231 0.000 1.159 110 Y CA 0.189 58.114 58.100 -0.292 0.000 1.261 110 Y CB -0.136 38.261 38.460 -0.105 0.000 1.119 110 Y HN 0.431 nan 8.280 nan 0.000 0.524 111 T N -3.202 111.167 114.554 -0.308 0.000 3.044 111 T HA 0.272 4.639 4.350 0.029 0.000 0.260 111 T C 0.940 175.493 174.700 -0.245 0.000 1.019 111 T CA 0.293 62.269 62.100 -0.208 0.000 0.921 111 T CB -0.303 68.443 68.868 -0.202 0.000 1.053 111 T HN 0.351 nan 8.240 nan 0.000 0.533 112 S N 2.090 117.565 115.700 -0.375 0.000 3.530 112 S HA 0.297 4.785 4.470 0.029 0.000 0.180 112 S C 1.445 175.823 174.600 -0.371 0.000 0.889 112 S CA 0.005 58.025 58.200 -0.300 0.000 1.478 112 S CB -1.063 62.008 63.200 -0.215 0.000 0.612 112 S HN 0.323 nan 8.310 nan 0.000 0.615 113 F N 2.521 122.365 119.950 -0.178 0.000 2.236 113 F HA 0.017 4.557 4.527 0.022 0.000 0.302 113 F C 2.165 177.662 175.800 -0.505 0.000 1.073 113 F CA 0.790 58.663 58.000 -0.210 0.000 1.336 113 F CB -1.273 37.691 39.000 -0.060 0.000 1.040 113 F HN 0.413 nan 8.300 nan 0.000 0.507 114 I N -0.932 119.040 120.570 -0.997 0.000 2.676 114 I HA -0.027 4.160 4.170 0.029 0.000 0.259 114 I C 2.215 178.030 176.117 -0.502 0.000 1.194 114 I CA 1.167 61.933 61.300 -0.889 0.000 1.473 114 I CB -0.395 37.187 38.000 -0.697 0.000 1.096 114 I HN 0.067 nan 8.210 nan 0.000 0.443 115 R N 0.658 120.949 120.500 -0.348 0.000 2.225 115 R HA 0.216 4.574 4.340 0.029 0.000 0.194 115 R C 0.351 176.571 176.300 -0.133 0.000 0.957 115 R CA 0.120 56.108 56.100 -0.187 0.000 1.042 115 R CB 0.113 30.339 30.300 -0.123 0.000 1.004 115 R HN 0.340 nan 8.270 nan 0.000 0.509 116 N N 0.929 119.551 118.700 -0.131 0.000 2.576 116 N HA 0.004 4.761 4.740 0.029 0.000 0.269 116 N C -0.293 175.225 175.510 0.012 0.000 1.058 116 N CA -0.043 52.981 53.050 -0.044 0.000 0.860 116 N CB 1.212 39.680 38.487 -0.032 0.000 1.249 116 N HN -0.101 nan 8.380 nan 0.000 0.525 117 N N 1.889 120.622 118.700 0.055 0.000 2.242 117 N HA -0.201 4.557 4.740 0.029 0.000 0.193 117 N C 0.965 176.600 175.510 0.209 0.000 1.000 117 N CA 2.546 55.694 53.050 0.164 0.000 0.885 117 N CB 0.257 38.843 38.487 0.166 0.000 0.988 117 N HN 0.647 nan 8.380 nan 0.000 0.444 118 T N -5.937 108.699 114.554 0.136 0.000 3.043 118 T HA 0.353 4.720 4.350 0.029 0.000 0.272 118 T C 0.470 175.212 174.700 0.070 0.000 0.990 118 T CA -0.072 62.099 62.100 0.117 0.000 0.897 118 T CB -0.112 68.809 68.868 0.088 0.000 1.111 118 T HN 0.272 nan 8.240 nan 0.000 0.529 119 K N 1.706 122.152 120.400 0.078 0.000 2.349 119 K HA 0.453 4.790 4.320 0.029 0.000 0.289 119 K C 0.451 177.084 176.600 0.054 0.000 1.064 119 K CA -0.078 56.235 56.287 0.043 0.000 0.947 119 K CB -1.264 31.248 32.500 0.021 0.000 1.007 119 K HN 0.484 nan 8.250 nan 0.000 0.478 120 N N -0.585 118.052 118.700 -0.104 0.000 2.754 120 N HA -0.171 4.586 4.740 0.029 0.000 0.248 120 N C -0.502 174.837 175.510 -0.284 0.000 1.093 120 N CA 1.061 53.970 53.050 -0.236 0.000 0.699 120 N CB -1.449 37.084 38.487 0.077 0.000 1.016 120 N HN 0.827 nan 8.380 nan 0.000 0.552 121 I N -1.453 118.883 120.570 -0.389 0.000 2.769 121 I HA 0.326 4.513 4.170 0.029 0.000 0.298 121 I C 1.104 177.141 176.117 -0.134 0.000 1.128 121 I CA -0.982 60.222 61.300 -0.160 0.000 1.031 121 I CB 1.553 39.577 38.000 0.040 0.000 1.235 121 I HN -0.178 nan 8.210 nan 0.000 0.423 122 V N 5.823 125.762 119.914 0.042 0.000 2.261 122 V HA -0.169 3.969 4.120 0.029 0.000 0.246 122 V C 0.133 176.157 176.094 -0.117 0.000 1.047 122 V CA 1.585 63.918 62.300 0.055 0.000 1.015 122 V CB -0.725 31.164 31.823 0.109 0.000 0.642 122 V HN 0.601 nan 8.190 nan 0.000 0.446 123 Y N -1.561 118.867 120.300 0.212 0.000 2.549 123 Y HA 0.494 5.062 4.550 0.029 0.000 0.339 123 Y C -2.295 173.742 175.900 0.228 0.000 1.053 123 Y CA -3.027 55.145 58.100 0.120 0.000 1.105 123 Y CB 0.771 39.167 38.460 -0.106 0.000 1.258 123 Y HN -0.031 nan 8.280 nan 0.000 0.478 124 P HA -0.121 nan 4.420 nan 0.000 0.263 124 P C 0.486 178.038 177.300 0.420 0.000 1.175 124 P CA 0.610 63.886 63.100 0.293 0.000 0.761 124 P CB 0.272 32.087 31.700 0.192 0.000 0.794 125 F N 4.482 124.628 119.950 0.325 0.000 2.192 125 F HA -0.279 4.264 4.527 0.026 0.000 0.301 125 F C 1.557 177.591 175.800 0.390 0.000 1.079 125 F CA 2.253 60.505 58.000 0.419 0.000 1.303 125 F CB -0.365 38.835 39.000 0.333 0.000 1.024 125 F HN 0.342 nan 8.300 nan 0.000 0.494 126 D N -0.714 119.882 120.400 0.327 0.000 2.264 126 D HA -0.218 4.439 4.640 0.029 0.000 0.208 126 D C 1.679 177.995 176.300 0.027 0.000 0.966 126 D CA 1.169 55.267 54.000 0.163 0.000 0.864 126 D CB -1.013 39.884 40.800 0.161 0.000 0.933 126 D HN 0.466 nan 8.370 nan 0.000 0.499 127 Q N -1.117 118.666 119.800 -0.028 0.000 2.435 127 Q HA -0.004 4.354 4.340 0.029 0.000 0.207 127 Q C -0.280 175.475 176.000 -0.409 0.000 0.956 127 Q CA 0.379 56.030 55.803 -0.253 0.000 0.917 127 Q CB 0.047 28.546 28.738 -0.398 0.000 0.997 127 Q HN 0.440 nan 8.270 nan 0.000 0.497 128 Y N 0.132 120.306 120.300 -0.210 0.000 2.320 128 Y HA 0.147 4.716 4.550 0.032 0.000 0.334 128 Y C 1.144 176.870 175.900 -0.290 0.000 1.055 128 Y CA -0.681 57.228 58.100 -0.318 0.000 1.143 128 Y CB 0.764 38.945 38.460 -0.465 0.000 1.193 128 Y HN 0.002 nan 8.280 nan 0.000 0.477 129 I N -0.476 120.013 120.570 -0.135 0.000 3.941 129 I HA 0.653 4.841 4.170 0.029 0.000 0.321 129 I C 0.473 176.544 176.117 -0.075 0.000 1.284 129 I CA 0.040 61.293 61.300 -0.078 0.000 1.226 129 I CB 0.418 38.386 38.000 -0.053 0.000 1.045 129 I HN 0.417 nan 8.210 nan 0.000 0.420 130 A N 0.546 123.215 122.820 -0.251 0.000 2.594 130 A HA 0.697 5.034 4.320 0.029 0.000 0.295 130 A C -1.429 175.818 177.584 -0.563 0.000 1.071 130 A CA -0.417 51.482 52.037 -0.231 0.000 0.685 130 A CB 0.988 19.803 19.000 -0.309 0.000 1.285 130 A HN 0.341 nan 8.150 nan 0.000 0.405 131 H N 1.055 120.114 119.070 -0.020 0.000 3.036 131 H HA 0.264 4.837 4.556 0.027 0.000 0.295 131 H C -1.568 173.902 175.328 0.236 0.000 1.124 131 H CA -0.259 55.827 56.048 0.063 0.000 1.507 131 H CB 0.643 30.532 29.762 0.212 0.000 1.591 131 H HN 0.658 nan 8.280 nan 0.000 0.510 132 W N 2.955 124.322 121.300 0.111 0.000 2.512 132 W HA 0.394 5.069 4.660 0.026 0.000 0.335 132 W C 0.047 176.606 176.519 0.067 0.000 1.088 132 W CA -0.867 56.516 57.345 0.062 0.000 1.236 132 W CB 0.943 30.405 29.460 0.004 0.000 1.307 132 W HN 0.311 nan 8.180 nan 0.000 0.567 133 I N 4.013 124.735 120.570 0.254 0.000 2.406 133 I HA 0.332 4.519 4.170 0.029 0.000 0.290 133 I C -0.244 175.833 176.117 -0.067 0.000 0.999 133 I CA -1.418 59.940 61.300 0.097 0.000 1.124 133 I CB 1.115 39.152 38.000 0.061 0.000 1.289 133 I HN 0.201 nan 8.210 nan 0.000 0.441 134 I N 5.456 125.945 120.570 -0.135 0.000 2.330 134 I HA 0.427 4.614 4.170 0.029 0.000 0.289 134 I C 0.607 176.380 176.117 -0.573 0.000 1.001 134 I CA -0.305 60.780 61.300 -0.360 0.000 1.193 134 I CB 1.730 39.641 38.000 -0.148 0.000 1.345 134 I HN 0.615 nan 8.210 nan 0.000 0.461 135 G N 5.749 113.802 108.800 -1.246 0.000 2.416 135 G HA2 0.588 4.565 3.960 0.029 0.000 0.324 135 G HA3 0.588 4.565 3.960 0.029 0.000 0.324 135 G C -1.489 172.912 174.900 -0.831 0.000 1.194 135 G CA -0.247 44.136 45.100 -1.195 0.000 0.922 135 G HN 0.359 nan 8.290 nan 0.000 0.467 136 Y N 0.818 120.992 120.300 -0.211 0.000 2.409 136 Y HA 0.534 5.103 4.550 0.032 0.000 0.339 136 Y C 0.082 175.963 175.900 -0.032 0.000 1.033 136 Y CA -0.689 57.252 58.100 -0.265 0.000 1.094 136 Y CB 2.769 40.853 38.460 -0.628 0.000 1.210 136 Y HN 0.370 nan 8.280 nan 0.000 0.456 137 V N 4.084 124.025 119.914 0.044 0.000 2.483 137 V HA 0.414 4.551 4.120 0.029 0.000 0.297 137 V C -1.157 174.930 176.094 -0.011 0.000 1.027 137 V CA -1.171 61.130 62.300 0.001 0.000 0.855 137 V CB 0.697 32.498 31.823 -0.037 0.000 0.995 137 V HN 0.641 nan 8.190 nan 0.000 0.424 138 Y N 1.056 121.352 120.300 -0.008 0.000 2.485 138 Y HA 0.857 5.420 4.550 0.022 0.000 0.345 138 Y C 0.004 175.973 175.900 0.116 0.000 0.998 138 Y CA -1.112 57.005 58.100 0.028 0.000 1.059 138 Y CB 1.470 39.981 38.460 0.086 0.000 1.234 138 Y HN 0.457 nan 8.280 nan 0.000 0.461 139 T N 2.726 117.398 114.554 0.196 0.000 2.767 139 T HA 0.628 4.995 4.350 0.029 0.000 0.288 139 T C 0.478 175.347 174.700 0.282 0.000 0.963 139 T CA -0.512 61.672 62.100 0.141 0.000 1.019 139 T CB 0.540 69.473 68.868 0.108 0.000 0.923 139 T HN 1.019 nan 8.240 nan 0.000 0.468 140 R N 2.322 122.958 120.500 0.225 0.000 2.623 140 R HA 0.500 4.857 4.340 0.029 0.000 0.271 140 R C 0.868 177.259 176.300 0.151 0.000 1.043 140 R CA -0.324 55.913 56.100 0.229 0.000 1.083 140 R CB -0.822 29.540 30.300 0.102 0.000 0.974 140 R HN 0.807 nan 8.270 nan 0.000 0.436 148 L N 2.095 123.349 121.223 0.052 0.000 3.288 148 L HA 0.542 4.899 4.340 0.029 0.000 0.293 148 L C 0.426 177.295 176.870 -0.001 0.000 1.294 148 L CA -0.087 54.775 54.840 0.037 0.000 1.006 148 L CB 0.232 42.304 42.059 0.022 0.000 1.407 148 L HN 0.642 nan 8.230 nan 0.000 0.592 149 K N 0.048 120.432 120.400 -0.027 0.000 2.281 149 K HA 0.873 5.211 4.320 0.029 0.000 0.242 149 K C 0.097 176.567 176.600 -0.217 0.000 0.971 149 K CA -0.276 55.907 56.287 -0.174 0.000 0.834 149 K CB 1.009 33.321 32.500 -0.312 0.000 1.181 149 K HN 0.151 nan 8.250 nan 0.000 0.435 150 T N -1.453 112.897 114.554 -0.339 0.000 2.934 150 T HA 0.757 5.125 4.350 0.029 0.000 0.283 150 T C -0.440 173.984 174.700 -0.461 0.000 1.005 150 T CA -0.419 61.461 62.100 -0.366 0.000 1.041 150 T CB 0.376 68.944 68.868 -0.501 0.000 1.042 150 T HN 0.455 nan 8.240 nan 0.000 0.505 151 Y N -1.042 119.141 120.300 -0.195 0.000 2.633 151 Y HA 0.629 5.195 4.550 0.028 0.000 0.339 151 Y C 0.879 176.712 175.900 -0.112 0.000 1.045 151 Y CA -0.826 57.203 58.100 -0.119 0.000 1.098 151 Y CB 1.186 39.595 38.460 -0.085 0.000 1.296 151 Y HN 1.064 nan 8.280 nan 0.000 0.494 152 N N 0.360 119.115 118.700 0.092 0.000 2.432 152 N HA 0.724 5.482 4.740 0.029 0.000 0.292 152 N C -0.306 175.237 175.510 0.055 0.000 1.193 152 N CA -0.813 52.258 53.050 0.035 0.000 0.878 152 N CB 0.832 39.323 38.487 0.007 0.000 1.252 152 N HN 0.573 nan 8.380 nan 0.000 0.520 156 L N 1.009 122.219 121.223 -0.021 0.000 2.089 156 L HA -0.237 4.120 4.340 0.029 0.000 0.213 156 L C 1.763 178.572 176.870 -0.102 0.000 1.079 156 L CA 1.998 56.792 54.840 -0.076 0.000 0.758 156 L CB -0.495 41.541 42.059 -0.039 0.000 0.891 156 L HN 0.269 nan 8.230 nan 0.000 0.433 157 N N -0.978 117.687 118.700 -0.058 0.000 2.512 157 N HA -0.117 4.641 4.740 0.029 0.000 0.183 157 N C 1.704 177.173 175.510 -0.068 0.000 1.073 157 N CA 0.730 53.746 53.050 -0.055 0.000 0.911 157 N CB 0.033 38.504 38.487 -0.026 0.000 0.964 157 N HN 0.456 nan 8.380 nan 0.000 0.447 158 E N 0.949 121.106 120.200 -0.073 0.000 2.474 158 E HA 0.115 4.482 4.350 0.029 0.000 0.194 158 E C 0.594 177.087 176.600 -0.178 0.000 1.041 158 E CA 0.057 56.426 56.400 -0.051 0.000 0.874 158 E CB -0.278 29.464 29.700 0.069 0.000 0.914 158 E HN 0.292 nan 8.360 nan 0.000 0.498 159 I N 2.844 123.188 120.570 -0.377 0.000 2.452 159 I HA 0.192 4.380 4.170 0.029 0.000 0.287 159 I C -2.016 173.916 176.117 -0.308 0.000 1.079 159 I CA -2.003 58.944 61.300 -0.587 0.000 1.387 159 I CB 1.328 38.908 38.000 -0.699 0.000 1.404 159 I HN 0.097 nan 8.210 nan 0.000 0.522 160 P HA 0.073 nan 4.420 nan 0.000 0.267 160 P C -0.953 176.217 177.300 -0.218 0.000 1.209 160 P CA -0.095 62.903 63.100 -0.171 0.000 0.763 160 P CB 0.425 32.066 31.700 -0.098 0.000 0.816 161 K N 4.846 125.079 120.400 -0.279 0.000 2.118 161 K HA 0.246 4.583 4.320 0.029 0.000 0.264 161 K C -1.500 174.862 176.600 -0.397 0.000 1.000 161 K CA -1.644 54.376 56.287 -0.444 0.000 0.929 161 K CB 0.678 32.745 32.500 -0.722 0.000 1.021 161 K HN 0.351 nan 8.250 nan 0.000 0.463 162 P HA -0.023 nan 4.420 nan 0.000 0.255 162 P C -1.084 176.215 177.300 -0.002 0.000 1.248 162 P CA 0.484 63.510 63.100 -0.123 0.000 0.807 162 P CB 0.061 31.730 31.700 -0.052 0.000 1.150 163 Y N -4.667 115.639 120.300 0.011 0.000 2.581 163 Y HA 0.736 5.303 4.550 0.028 0.000 0.345 163 Y C 1.203 177.150 175.900 0.078 0.000 1.036 163 Y CA -1.153 57.010 58.100 0.106 0.000 1.042 163 Y CB 0.342 38.887 38.460 0.142 0.000 1.289 163 Y HN -0.386 nan 8.280 nan 0.000 0.471 164 K N 1.016 121.574 120.400 0.263 0.000 2.308 164 K HA 0.651 4.988 4.320 0.029 0.000 0.197 164 K C 0.520 177.246 176.600 0.210 0.000 1.049 164 K CA 0.654 57.032 56.287 0.151 0.000 0.991 164 K CB 0.056 32.622 32.500 0.110 0.000 0.836 164 K HN 1.493 nan 8.250 nan 0.000 0.500 165 G N -1.040 107.947 108.800 0.312 0.000 2.616 165 G HA2 0.477 4.454 3.960 0.029 0.000 0.294 165 G HA3 0.477 4.454 3.960 0.029 0.000 0.294 165 G C -1.890 173.106 174.900 0.159 0.000 1.489 165 G CA -0.052 45.173 45.100 0.208 0.000 0.836 165 G HN 0.420 nan 8.290 nan 0.000 0.527 166 V N 0.625 120.560 119.914 0.036 0.000 2.760 166 V HA 0.634 4.771 4.120 0.029 0.000 0.309 166 V C -0.304 175.706 176.094 -0.140 0.000 1.077 166 V CA -0.950 61.300 62.300 -0.084 0.000 0.910 166 V CB 2.034 33.719 31.823 -0.229 0.000 1.008 166 V HN 0.774 nan 8.190 nan 0.000 0.424 167 K N 2.020 122.284 120.400 -0.227 0.000 2.259 167 K HA 0.869 5.206 4.320 0.029 0.000 0.249 167 K C -1.467 174.975 176.600 -0.263 0.000 0.942 167 K CA -0.755 55.319 56.287 -0.354 0.000 0.816 167 K CB 2.739 34.717 32.500 -0.870 0.000 1.155 167 K HN 0.427 nan 8.250 nan 0.000 0.428 168 V N 3.675 123.481 119.914 -0.181 0.000 3.007 168 V HA 0.743 4.880 4.120 0.029 0.000 0.311 168 V C -1.874 174.187 176.094 -0.055 0.000 1.120 168 V CA -0.610 61.448 62.300 -0.403 0.000 0.980 168 V CB 1.493 32.896 31.823 -0.701 0.000 1.033 168 V HN 0.710 nan 8.190 nan 0.000 0.429 169 F N 4.041 123.889 119.950 -0.170 0.000 2.626 169 F HA 0.810 5.357 4.527 0.032 0.000 0.311 169 F C -1.551 174.118 175.800 -0.220 0.000 1.088 169 F CA -1.323 56.589 58.000 -0.147 0.000 0.949 169 F CB 1.691 40.597 39.000 -0.156 0.000 1.322 169 F HN 0.551 nan 8.300 nan 0.000 0.461 170 L N 2.474 123.715 121.223 0.030 0.000 2.346 170 L HA 0.781 5.138 4.340 0.029 0.000 0.276 170 L C -1.128 175.784 176.870 0.070 0.000 1.006 170 L CA -0.383 54.423 54.840 -0.056 0.000 0.817 170 L CB 1.721 43.660 42.059 -0.199 0.000 1.272 170 L HN 0.933 nan 8.230 nan 0.000 0.421 171 Q N 1.968 121.821 119.800 0.090 0.000 2.522 171 Q HA 0.348 4.705 4.340 0.029 0.000 0.285 171 Q C -1.844 174.156 176.000 0.001 0.000 0.982 171 Q CA -0.592 55.201 55.803 -0.016 0.000 0.805 171 Q CB 1.939 30.683 28.738 0.010 0.000 1.457 171 Q HN 0.692 nan 8.270 nan 0.000 0.394 172 D N 1.618 121.977 120.400 -0.069 0.000 2.389 172 D HA 0.103 4.760 4.640 0.029 0.000 0.247 172 D C 0.558 176.840 176.300 -0.030 0.000 1.128 172 D CA 0.006 54.046 54.000 0.067 0.000 0.884 172 D CB 0.925 41.720 40.800 -0.009 0.000 1.194 172 D HN 0.494 nan 8.370 nan 0.000 0.441 173 K N 2.806 123.270 120.400 0.105 0.000 2.044 173 K HA -0.162 4.175 4.320 0.029 0.000 0.210 173 K C 1.858 178.292 176.600 -0.277 0.000 1.049 173 K CA 1.304 57.591 56.287 0.000 0.000 0.927 173 K CB -0.108 32.461 32.500 0.114 0.000 0.713 173 K HN 0.808 nan 8.250 nan 0.000 0.443 174 W N 0.540 121.533 121.300 -0.511 0.000 2.374 174 W HA -0.131 4.545 4.660 0.028 0.000 0.288 174 W C 1.225 177.573 176.519 -0.285 0.000 1.218 174 W CA 0.527 57.380 57.345 -0.820 0.000 1.245 174 W CB -0.785 28.391 29.460 -0.475 0.000 1.126 174 W HN -0.134 nan 8.180 nan 0.000 0.545 175 V N 3.076 122.487 119.914 -0.839 0.000 2.667 175 V HA -0.260 3.878 4.120 0.029 0.000 0.252 175 V C 2.330 178.207 176.094 -0.360 0.000 1.065 175 V CA 2.117 63.901 62.300 -0.860 0.000 1.083 175 V CB -0.590 30.637 31.823 -0.993 0.000 0.692 175 V HN 0.370 nan 8.190 nan 0.000 0.468 176 I N -1.846 118.588 120.570 -0.226 0.000 3.956 176 I HA 0.492 4.679 4.170 0.029 0.000 0.333 176 I C 1.055 177.196 176.117 0.040 0.000 1.302 176 I CA -0.194 61.036 61.300 -0.117 0.000 1.122 176 I CB -0.166 37.863 38.000 0.047 0.000 1.013 176 I HN 0.053 nan 8.210 nan 0.000 0.405 177 A N 1.945 124.828 122.820 0.106 0.000 2.477 177 A HA 0.590 4.927 4.320 0.029 0.000 0.246 177 A C 0.699 178.527 177.584 0.408 0.000 1.078 177 A CA 0.434 52.658 52.037 0.311 0.000 0.770 177 A CB -0.139 19.138 19.000 0.462 0.000 1.011 177 A HN 0.506 nan 8.150 nan 0.000 0.494 178 G N 0.061 109.078 108.800 0.361 0.000 2.671 178 G HA2 0.475 4.452 3.960 0.029 0.000 0.275 178 G HA3 0.475 4.452 3.960 0.029 0.000 0.275 178 G C 0.043 175.139 174.900 0.326 0.000 1.368 178 G CA 0.326 45.550 45.100 0.207 0.000 1.044 178 G HN 0.726 nan 8.290 nan 0.000 0.543 179 D N -1.683 118.757 120.400 0.068 0.000 2.469 179 D HA 0.108 4.765 4.640 0.029 0.000 0.213 179 D C 0.543 176.981 176.300 0.230 0.000 1.135 179 D CA -0.061 53.882 54.000 -0.094 0.000 0.834 179 D CB 0.091 40.625 40.800 -0.443 0.000 1.009 179 D HN 0.187 nan 8.370 nan 0.000 0.507 180 L N 0.896 122.299 121.223 0.300 0.000 2.331 180 L HA 0.692 5.049 4.340 0.029 0.000 0.275 180 L C 0.417 177.507 176.870 0.366 0.000 1.022 180 L CA -1.506 53.524 54.840 0.316 0.000 0.812 180 L CB 1.795 43.973 42.059 0.198 0.000 1.257 180 L HN -0.095 nan 8.230 nan 0.000 0.435 181 A N 1.302 124.340 122.820 0.363 0.000 2.462 181 A HA 0.386 4.723 4.320 0.029 0.000 0.243 181 A C 1.138 178.837 177.584 0.191 0.000 1.076 181 A CA 0.382 52.592 52.037 0.288 0.000 0.773 181 A CB 0.467 19.729 19.000 0.436 0.000 1.010 181 A HN 0.980 nan 8.150 nan 0.000 0.493 182 G N 0.284 109.155 108.800 0.117 0.000 2.683 182 G HA2 0.330 4.308 3.960 0.029 0.000 0.213 182 G HA3 0.330 4.308 3.960 0.029 0.000 0.213 182 G C 0.577 175.534 174.900 0.096 0.000 1.142 182 G CA 1.037 46.194 45.100 0.096 0.000 0.793 182 G HN 1.505 nan 8.290 nan 0.000 0.534 183 S N -2.507 113.260 115.700 0.111 0.000 2.596 183 S HA 0.666 5.153 4.470 0.029 0.000 0.270 183 S C 0.621 175.289 174.600 0.115 0.000 1.155 183 S CA 0.070 58.325 58.200 0.091 0.000 0.827 183 S CB 1.495 64.729 63.200 0.057 0.000 1.130 183 S HN 0.256 nan 8.310 nan 0.000 0.467 184 G N 1.497 110.351 108.800 0.090 0.000 2.724 184 G HA2 0.046 4.023 3.960 0.029 0.000 0.217 184 G HA3 0.046 4.023 3.960 0.029 0.000 0.217 184 G C 1.001 175.935 174.900 0.057 0.000 1.251 184 G CA 0.523 45.681 45.100 0.097 0.000 0.867 184 G HN 0.802 nan 8.290 nan 0.000 0.590 185 N N 1.155 119.874 118.700 0.031 0.000 2.459 185 N HA -0.057 4.701 4.740 0.029 0.000 0.181 185 N C 1.444 176.941 175.510 -0.020 0.000 1.046 185 N CA 1.758 54.812 53.050 0.007 0.000 0.904 185 N CB -0.717 37.775 38.487 0.008 0.000 0.964 185 N HN 0.367 nan 8.380 nan 0.000 0.444 186 T N -3.620 110.919 114.554 -0.024 0.000 3.215 186 T HA 0.111 4.478 4.350 0.029 0.000 0.271 186 T C 0.225 174.847 174.700 -0.131 0.000 1.012 186 T CA -0.016 62.048 62.100 -0.059 0.000 0.899 186 T CB -1.279 67.575 68.868 -0.023 0.000 1.089 186 T HN 0.315 nan 8.240 nan 0.000 0.552 187 T N 0.579 115.033 114.554 -0.167 0.000 3.290 187 T HA -0.250 4.117 4.350 0.029 0.000 0.422 187 T C -0.158 174.257 174.700 -0.475 0.000 0.771 187 T CA 0.423 62.272 62.100 -0.419 0.000 2.100 187 T CB -2.429 65.977 68.868 -0.770 0.000 1.676 187 T HN 0.707 nan 8.240 nan 0.000 0.613 188 N N 0.435 119.078 118.700 -0.095 0.000 2.487 188 N HA 0.473 5.230 4.740 0.029 0.000 0.292 188 N C 0.588 176.098 175.510 -0.000 0.000 1.108 188 N CA -0.904 52.115 53.050 -0.052 0.000 0.956 188 N CB 0.952 39.432 38.487 -0.013 0.000 1.176 188 N HN 0.449 nan 8.380 nan 0.000 0.484 189 I N 0.954 121.380 120.570 -0.239 0.000 2.648 189 I HA 0.059 4.247 4.170 0.029 0.000 0.284 189 I C 1.284 177.261 176.117 -0.233 0.000 1.153 189 I CA -0.016 60.873 61.300 -0.685 0.000 1.426 189 I CB 0.500 38.002 38.000 -0.830 0.000 1.381 189 I HN 0.435 nan 8.210 nan 0.000 0.571 190 G N 3.895 112.630 108.800 -0.108 0.000 2.389 190 G HA2 0.481 4.459 3.960 0.029 0.000 0.317 190 G HA3 0.481 4.459 3.960 0.029 0.000 0.317 190 G C -0.125 174.872 174.900 0.162 0.000 1.137 190 G CA -0.468 44.684 45.100 0.087 0.000 0.870 190 G HN 0.705 nan 8.290 nan 0.000 0.496 191 S N 0.987 116.833 115.700 0.244 0.000 2.652 191 S HA 0.523 5.011 4.470 0.029 0.000 0.267 191 S C 0.868 175.612 174.600 0.240 0.000 1.201 191 S CA -0.683 57.702 58.200 0.309 0.000 0.996 191 S CB 0.484 64.023 63.200 0.564 0.000 1.054 191 S HN 0.971 nan 8.310 nan 0.000 0.561 192 I N -0.897 119.755 120.570 0.137 0.000 2.892 192 I HA 0.244 4.432 4.170 0.029 0.000 0.287 192 I C 0.091 176.287 176.117 0.132 0.000 1.205 192 I CA -0.221 61.079 61.300 -0.000 0.000 1.409 192 I CB -0.034 37.803 38.000 -0.271 0.000 1.367 192 I HN 0.761 nan 8.210 nan 0.000 0.597 193 H N 4.825 123.882 119.070 -0.022 0.000 2.724 193 H HA 0.773 5.346 4.556 0.028 0.000 0.278 193 H C -0.700 174.583 175.328 -0.075 0.000 1.159 193 H CA -0.092 55.962 56.048 0.010 0.000 1.254 193 H CB 0.318 30.072 29.762 -0.014 0.000 1.412 193 H HN 0.891 nan 8.280 nan 0.000 0.488 194 A N 4.213 126.940 122.820 -0.156 0.000 2.567 194 A HA 0.426 4.764 4.320 0.029 0.000 0.289 194 A C -1.017 176.487 177.584 -0.134 0.000 1.177 194 A CA -0.851 51.018 52.037 -0.279 0.000 0.694 194 A CB 1.050 19.783 19.000 -0.446 0.000 1.292 194 A HN 0.726 nan 8.150 nan 0.000 0.425 195 H N -0.384 118.681 119.070 -0.008 0.000 2.607 195 H HA 0.165 4.739 4.556 0.029 0.000 0.367 195 H C 0.735 176.199 175.328 0.226 0.000 1.181 195 H CA 0.723 56.821 56.048 0.083 0.000 1.402 195 H CB 0.692 30.466 29.762 0.021 0.000 1.474 195 H HN 0.783 nan 8.280 nan 0.000 0.596 196 Y N 2.857 123.332 120.300 0.291 0.000 2.151 196 Y HA -0.343 4.223 4.550 0.027 0.000 0.284 196 Y C 2.388 178.392 175.900 0.172 0.000 1.166 196 Y CA 2.938 61.183 58.100 0.242 0.000 1.163 196 Y CB -0.449 38.097 38.460 0.142 0.000 0.974 196 Y HN 0.718 nan 8.280 nan 0.000 0.511 197 K N 0.335 120.705 120.400 -0.050 0.000 2.074 197 K HA -0.205 4.133 4.320 0.029 0.000 0.209 197 K C 1.683 178.156 176.600 -0.211 0.000 1.048 197 K CA 2.067 58.251 56.287 -0.172 0.000 0.926 197 K CB -1.257 31.216 32.500 -0.045 0.000 0.713 197 K HN 0.630 nan 8.250 nan 0.000 0.444 198 D N -0.704 119.602 120.400 -0.157 0.000 2.178 198 D HA -0.045 4.612 4.640 0.029 0.000 0.202 198 D C 1.786 177.836 176.300 -0.416 0.000 0.974 198 D CA 0.992 54.831 54.000 -0.269 0.000 0.841 198 D CB -0.269 40.355 40.800 -0.294 0.000 0.953 198 D HN 0.520 nan 8.370 nan 0.000 0.478 199 F N 0.900 120.562 119.950 -0.480 0.000 2.128 199 F HA -0.131 4.415 4.527 0.033 0.000 0.295 199 F C 2.593 177.896 175.800 -0.828 0.000 1.100 199 F CA 0.452 57.989 58.000 -0.772 0.000 1.260 199 F CB -0.688 37.556 39.000 -1.261 0.000 1.009 199 F HN -0.200 nan 8.300 nan 0.000 0.476 200 V N 0.386 119.960 119.914 -0.566 0.000 2.287 200 V HA -0.317 3.821 4.120 0.029 0.000 0.248 200 V C 2.592 178.507 176.094 -0.299 0.000 1.053 200 V CA 2.555 64.600 62.300 -0.424 0.000 1.027 200 V CB -1.343 30.217 31.823 -0.438 0.000 0.646 200 V HN 0.491 nan 8.190 nan 0.000 0.447 201 E N -0.844 119.189 120.200 -0.280 0.000 2.358 201 E HA 0.223 4.591 4.350 0.029 0.000 0.195 201 E C 1.684 178.143 176.600 -0.236 0.000 1.010 201 E CA 1.072 57.341 56.400 -0.219 0.000 0.856 201 E CB -0.530 29.061 29.700 -0.182 0.000 0.795 201 E HN 1.355 nan 8.360 nan 0.000 0.504 202 G N -1.065 107.555 108.800 -0.300 0.000 2.341 202 G HA2 0.141 4.118 3.960 0.029 0.000 0.278 202 G HA3 0.141 4.118 3.960 0.029 0.000 0.278 202 G C 0.388 175.109 174.900 -0.298 0.000 1.111 202 G CA 0.808 45.712 45.100 -0.326 0.000 0.982 202 G HN 1.363 nan 8.290 nan 0.000 0.502 203 K N 0.139 120.358 120.400 -0.302 0.000 2.363 203 K HA 0.772 5.109 4.320 0.029 0.000 0.240 203 K C 1.151 177.591 176.600 -0.265 0.000 1.169 203 K CA 0.766 56.907 56.287 -0.243 0.000 1.131 203 K CB 0.605 32.975 32.500 -0.217 0.000 1.771 203 K HN 1.581 nan 8.250 nan 0.000 0.380 204 G N -0.052 108.604 108.800 -0.240 0.000 2.531 204 G HA2 0.512 4.490 3.960 0.029 0.000 0.281 204 G HA3 0.512 4.490 3.960 0.029 0.000 0.281 204 G C 0.896 175.712 174.900 -0.140 0.000 1.382 204 G CA 0.068 45.048 45.100 -0.199 0.000 1.045 204 G HN 0.887 nan 8.290 nan 0.000 0.533 205 I N -3.947 116.534 120.570 -0.147 0.000 4.312 205 I HA 0.475 4.662 4.170 0.029 0.000 0.324 205 I C -0.174 175.813 176.117 -0.217 0.000 1.298 205 I CA -0.386 60.772 61.300 -0.237 0.000 1.231 205 I CB 0.272 38.021 38.000 -0.417 0.000 1.152 205 I HN 0.052 nan 8.210 nan 0.000 0.421 206 F N 2.720 122.745 119.950 0.125 0.000 2.382 206 F HA 0.274 4.817 4.527 0.027 0.000 0.331 206 F C 1.346 177.321 175.800 0.292 0.000 1.121 206 F CA -0.147 57.980 58.000 0.211 0.000 1.183 206 F CB 0.437 39.642 39.000 0.341 0.000 1.207 206 F HN -0.099 nan 8.300 nan 0.000 0.555 207 D N -0.257 120.396 120.400 0.422 0.000 2.194 207 D HA -0.006 4.652 4.640 0.029 0.000 0.204 207 D C 0.555 177.001 176.300 0.243 0.000 0.964 207 D CA 1.021 55.196 54.000 0.293 0.000 0.846 207 D CB 0.185 41.101 40.800 0.193 0.000 0.962 207 D HN 0.437 nan 8.370 nan 0.000 0.490 208 S N -1.548 114.201 115.700 0.080 0.000 2.688 208 S HA 0.270 4.758 4.470 0.029 0.000 0.275 208 S C 0.577 174.707 174.600 -0.783 0.000 1.175 208 S CA -0.828 57.098 58.200 -0.458 0.000 0.818 208 S CB 2.301 65.371 63.200 -0.216 0.000 1.157 208 S HN -0.075 nan 8.310 nan 0.000 0.482 209 E N 0.290 119.780 120.200 -1.184 0.000 2.216 209 E HA -0.124 4.243 4.350 0.029 0.000 0.192 209 E C 1.214 177.715 176.600 -0.164 0.000 0.988 209 E CA 1.321 57.274 56.400 -0.744 0.000 0.834 209 E CB -0.244 28.968 29.700 -0.812 0.000 0.772 209 E HN 0.719 nan 8.360 nan 0.000 0.479 210 D N 0.548 120.848 120.400 -0.167 0.000 2.117 210 D HA -0.220 4.438 4.640 0.029 0.000 0.197 210 D C 1.923 178.225 176.300 0.003 0.000 0.987 210 D CA 1.407 55.385 54.000 -0.036 0.000 0.829 210 D CB 0.008 40.792 40.800 -0.025 0.000 0.961 210 D HN 0.258 nan 8.370 nan 0.000 0.460 211 E N -1.234 118.979 120.200 0.022 0.000 2.072 211 E HA -0.178 4.189 4.350 0.029 0.000 0.191 211 E C 1.947 178.452 176.600 -0.158 0.000 0.985 211 E CA 0.670 57.132 56.400 0.103 0.000 0.801 211 E CB -0.307 29.554 29.700 0.269 0.000 0.750 211 E HN 0.414 nan 8.360 nan 0.000 0.452 212 F N 1.454 121.065 119.950 -0.564 0.000 2.065 212 F HA -0.234 4.308 4.527 0.026 0.000 0.298 212 F C 1.838 177.395 175.800 -0.406 0.000 1.112 212 F CA 1.571 58.883 58.000 -1.147 0.000 1.212 212 F CB -0.450 38.180 39.000 -0.617 0.000 0.975 212 F HN -0.001 nan 8.300 nan 0.000 0.476 213 L N 0.020 120.946 121.223 -0.495 0.000 2.056 213 L HA -0.178 4.179 4.340 0.029 0.000 0.207 213 L C 2.259 178.984 176.870 -0.241 0.000 1.078 213 L CA 1.824 56.398 54.840 -0.443 0.000 0.749 213 L CB -0.806 41.191 42.059 -0.105 0.000 0.901 213 L HN 0.201 nan 8.230 nan 0.000 0.433 214 D N -0.926 119.409 120.400 -0.109 0.000 2.117 214 D HA -0.277 4.380 4.640 0.029 0.000 0.197 214 D C 2.057 178.311 176.300 -0.078 0.000 0.987 214 D CA 1.147 55.157 54.000 0.017 0.000 0.829 214 D CB -0.078 40.833 40.800 0.185 0.000 0.961 214 D HN 0.252 nan 8.370 nan 0.000 0.460 215 Y N -0.500 119.485 120.300 -0.525 0.000 2.081 215 Y HA -0.230 4.336 4.550 0.027 0.000 0.280 215 Y C 1.802 177.352 175.900 -0.583 0.000 1.163 215 Y CA 1.980 59.587 58.100 -0.822 0.000 1.135 215 Y CB -0.596 37.269 38.460 -0.991 0.000 0.970 215 Y HN 0.130 nan 8.280 nan 0.000 0.498 216 W N 0.027 121.203 121.300 -0.206 0.000 2.518 216 W HA 0.005 4.687 4.660 0.037 0.000 0.273 216 W C 2.374 178.759 176.519 -0.224 0.000 1.247 216 W CA 0.696 57.870 57.345 -0.284 0.000 1.288 216 W CB -0.088 29.087 29.460 -0.475 0.000 1.107 216 W HN -0.142 nan 8.180 nan 0.000 0.586 217 R N 0.060 120.537 120.500 -0.038 0.000 2.235 217 R HA -0.031 4.327 4.340 0.029 0.000 0.213 217 R C 0.968 177.268 176.300 -0.001 0.000 1.059 217 R CA 0.801 56.887 56.100 -0.024 0.000 0.997 217 R CB -0.199 30.076 30.300 -0.041 0.000 0.884 217 R HN 0.209 nan 8.270 nan 0.000 0.462 218 N N -0.860 117.818 118.700 -0.038 0.000 2.170 218 N HA -0.035 4.722 4.740 0.029 0.000 0.222 218 N C -0.876 174.449 175.510 -0.307 0.000 1.218 218 N CA -0.118 52.887 53.050 -0.074 0.000 0.889 218 N CB 0.702 39.220 38.487 0.052 0.000 1.083 218 N HN 0.083 nan 8.380 nan 0.000 0.520 219 Y N 2.866 122.866 120.300 -0.499 0.000 2.526 219 Y HA 0.001 4.568 4.550 0.030 0.000 0.330 219 Y C 0.476 176.087 175.900 -0.481 0.000 1.156 219 Y CA 0.196 57.838 58.100 -0.764 0.000 1.419 219 Y CB 0.477 38.406 38.460 -0.886 0.000 1.250 219 Y HN -0.098 nan 8.280 nan 0.000 0.540 220 E N 5.720 125.420 120.200 -0.833 0.000 2.313 220 E HA 0.142 4.509 4.350 0.029 0.000 0.272 220 E C 0.726 177.116 176.600 -0.350 0.000 1.038 220 E CA -0.238 55.871 56.400 -0.486 0.000 0.863 220 E CB 1.137 30.536 29.700 -0.500 0.000 1.060 220 E HN 0.818 nan 8.360 nan 0.000 0.402 221 R N 0.329 120.804 120.500 -0.043 0.000 2.092 221 R HA -0.042 4.315 4.340 0.029 0.000 0.231 221 R C 1.171 177.493 176.300 0.036 0.000 1.119 221 R CA 1.332 57.509 56.100 0.129 0.000 0.970 221 R CB -0.088 30.277 30.300 0.108 0.000 0.864 221 R HN 0.608 nan 8.270 nan 0.000 0.440 222 T N -3.670 110.844 114.554 -0.066 0.000 2.949 222 T HA 0.276 4.644 4.350 0.029 0.000 0.287 222 T C 0.948 175.573 174.700 -0.124 0.000 1.034 222 T CA -0.884 61.182 62.100 -0.057 0.000 1.018 222 T CB 1.992 70.836 68.868 -0.040 0.000 1.135 222 T HN -0.165 nan 8.240 nan 0.000 0.532 223 S N 0.376 116.027 115.700 -0.083 0.000 2.399 223 S HA -0.091 4.397 4.470 0.029 0.000 0.231 223 S C 2.816 177.351 174.600 -0.108 0.000 1.022 223 S CA 1.637 59.777 58.200 -0.099 0.000 0.983 223 S CB -1.017 62.154 63.200 -0.048 0.000 0.803 223 S HN 0.900 nan 8.310 nan 0.000 0.480 224 Q N 1.406 121.156 119.800 -0.084 0.000 2.045 224 Q HA -0.067 4.290 4.340 0.029 0.000 0.206 224 Q C 2.163 178.101 176.000 -0.103 0.000 0.991 224 Q CA 1.927 57.684 55.803 -0.077 0.000 0.851 224 Q CB -1.221 27.483 28.738 -0.057 0.000 0.911 224 Q HN 0.647 nan 8.270 nan 0.000 0.418 225 L N -0.589 120.555 121.223 -0.132 0.000 2.044 225 L HA -0.116 4.242 4.340 0.029 0.000 0.205 225 L C 2.968 179.690 176.870 -0.247 0.000 1.075 225 L CA 1.326 56.065 54.840 -0.167 0.000 0.747 225 L CB -0.358 41.599 42.059 -0.170 0.000 0.903 225 L HN 0.377 nan 8.230 nan 0.000 0.435 226 R N 0.257 120.567 120.500 -0.317 0.000 2.127 226 R HA -0.172 4.185 4.340 0.029 0.000 0.238 226 R C 2.280 178.409 176.300 -0.284 0.000 1.134 226 R CA 1.544 57.389 56.100 -0.425 0.000 0.975 226 R CB -0.957 29.058 30.300 -0.475 0.000 0.865 226 R HN 0.600 nan 8.270 nan 0.000 0.447 227 N N 0.959 119.554 118.700 -0.176 0.000 2.381 227 N HA -0.154 4.603 4.740 0.029 0.000 0.182 227 N C 1.422 176.884 175.510 -0.080 0.000 1.025 227 N CA 1.564 54.551 53.050 -0.105 0.000 0.888 227 N CB -0.825 37.619 38.487 -0.071 0.000 0.965 227 N HN 0.594 nan 8.380 nan 0.000 0.438 228 D N -1.185 119.156 120.400 -0.097 0.000 2.349 228 D HA 0.231 4.888 4.640 0.029 0.000 0.214 228 D C 1.459 177.733 176.300 -0.043 0.000 1.063 228 D CA 0.757 54.727 54.000 -0.050 0.000 0.847 228 D CB 0.001 40.776 40.800 -0.041 0.000 0.933 228 D HN 0.632 nan 8.370 nan 0.000 0.513 229 K N -1.645 118.660 120.400 -0.158 0.000 2.830 229 K HA 0.413 4.750 4.320 0.029 0.000 0.250 229 K C -1.032 175.413 176.600 -0.258 0.000 1.395 229 K CA 0.004 56.125 56.287 -0.278 0.000 0.886 229 K CB 1.204 33.359 32.500 -0.575 0.000 1.889 229 K HN 0.420 nan 8.250 nan 0.000 0.368 230 Y N -1.598 118.460 120.300 -0.403 0.000 2.565 230 Y HA 0.462 5.029 4.550 0.028 0.000 0.330 230 Y C -0.563 175.165 175.900 -0.287 0.000 1.150 230 Y CA -1.072 56.866 58.100 -0.269 0.000 1.055 230 Y CB 0.696 39.014 38.460 -0.237 0.000 1.337 230 Y HN 0.095 nan 8.280 nan 0.000 0.457 231 N N 0.965 119.704 118.700 0.064 0.000 2.227 231 N HA 0.081 4.838 4.740 0.029 0.000 0.196 231 N C -0.968 174.694 175.510 0.253 0.000 1.142 231 N CA 0.524 53.615 53.050 0.068 0.000 0.887 231 N CB 0.415 38.920 38.487 0.029 0.000 1.022 231 N HN 0.916 nan 8.380 nan 0.000 0.500 232 N N -1.285 117.610 118.700 0.326 0.000 3.277 232 N HA 0.109 4.867 4.740 0.029 0.000 0.278 232 N C 0.271 175.959 175.510 0.296 0.000 1.544 232 N CA -0.674 52.543 53.050 0.277 0.000 0.869 232 N CB 0.504 39.071 38.487 0.133 0.000 1.584 232 N HN -0.278 nan 8.380 nan 0.000 0.564 233 I N 0.220 120.838 120.570 0.079 0.000 2.315 233 I HA -0.059 4.128 4.170 0.029 0.000 0.248 233 I C 1.554 177.761 176.117 0.150 0.000 1.117 233 I CA 1.586 62.912 61.300 0.044 0.000 1.404 233 I CB -0.623 37.215 38.000 -0.270 0.000 1.071 233 I HN 0.631 nan 8.210 nan 0.000 0.419 234 S N 0.343 116.098 115.700 0.091 0.000 2.370 234 S HA -0.218 4.270 4.470 0.029 0.000 0.226 234 S C 1.858 176.530 174.600 0.120 0.000 1.033 234 S CA 1.661 59.912 58.200 0.085 0.000 1.011 234 S CB -0.432 62.799 63.200 0.051 0.000 0.852 234 S HN 0.562 nan 8.310 nan 0.000 0.457 235 E N -0.252 120.040 120.200 0.154 0.000 2.150 235 E HA -0.160 4.208 4.350 0.029 0.000 0.193 235 E C 1.853 178.581 176.600 0.213 0.000 0.985 235 E CA 1.051 57.561 56.400 0.183 0.000 0.814 235 E CB -0.220 29.599 29.700 0.198 0.000 0.752 235 E HN 0.706 nan 8.360 nan 0.000 0.466 236 Y N 1.806 122.087 120.300 -0.033 0.000 2.163 236 Y HA -0.152 4.416 4.550 0.031 0.000 0.288 236 Y C 2.108 178.040 175.900 0.054 0.000 1.136 236 Y CA 1.477 59.370 58.100 -0.346 0.000 1.147 236 Y CB -0.037 38.048 38.460 -0.624 0.000 0.987 236 Y HN -0.200 nan 8.280 nan 0.000 0.509 237 R N 0.297 120.781 120.500 -0.027 0.000 2.105 237 R HA -0.198 4.159 4.340 0.029 0.000 0.239 237 R C 2.271 178.558 176.300 -0.021 0.000 1.135 237 R CA 1.360 57.404 56.100 -0.093 0.000 0.967 237 R CB -0.513 29.824 30.300 0.061 0.000 0.861 237 R HN 0.481 nan 8.270 nan 0.000 0.442 238 N N 0.085 118.828 118.700 0.072 0.000 2.216 238 N HA -0.184 4.573 4.740 0.029 0.000 0.183 238 N C 1.585 177.214 175.510 0.199 0.000 1.017 238 N CA 0.907 54.042 53.050 0.143 0.000 0.861 238 N CB -0.062 38.506 38.487 0.135 0.000 0.986 238 N HN 0.284 nan 8.380 nan 0.000 0.428 239 W N 1.673 122.952 121.300 -0.036 0.000 2.374 239 W HA -0.041 4.638 4.660 0.031 0.000 0.288 239 W C 1.866 178.309 176.519 -0.128 0.000 1.218 239 W CA 0.612 57.930 57.345 -0.045 0.000 1.245 239 W CB -0.117 29.358 29.460 0.025 0.000 1.126 239 W HN -0.024 nan 8.180 nan 0.000 0.545 240 I N 0.157 120.600 120.570 -0.212 0.000 2.202 240 I HA -0.291 3.896 4.170 0.029 0.000 0.242 240 I C 2.297 178.276 176.117 -0.231 0.000 1.091 240 I CA 1.627 62.714 61.300 -0.355 0.000 1.368 240 I CB -1.969 35.837 38.000 -0.323 0.000 1.058 240 I HN 0.135 nan 8.210 nan 0.000 0.410 241 Y N 2.716 122.904 120.300 -0.187 0.000 2.151 241 Y HA -0.246 4.321 4.550 0.029 0.000 0.284 241 Y C 2.627 178.439 175.900 -0.147 0.000 1.166 241 Y CA 1.768 59.788 58.100 -0.133 0.000 1.163 241 Y CB -0.502 37.910 38.460 -0.081 0.000 0.974 241 Y HN 0.074 nan 8.280 nan 0.000 0.511 242 R N 0.020 120.287 120.500 -0.389 0.000 2.328 242 R HA 0.047 4.405 4.340 0.029 0.000 0.207 242 R C 1.313 177.351 176.300 -0.436 0.000 1.056 242 R CA 0.816 56.643 56.100 -0.455 0.000 1.016 242 R CB -0.508 29.669 30.300 -0.205 0.000 0.872 242 R HN 0.638 nan 8.270 nan 0.000 0.471 243 G N 1.364 109.893 108.800 -0.452 0.000 2.140 243 G HA2 -0.306 3.671 3.960 0.029 0.000 0.211 243 G HA3 -0.306 3.671 3.960 0.029 0.000 0.211 243 G C -0.152 174.448 174.900 -0.500 0.000 1.013 243 G CA -0.150 44.710 45.100 -0.400 0.000 0.705 243 G HN 0.358 nan 8.290 nan 0.000 0.508 244 R N -2.121 117.862 120.500 -0.862 0.000 3.264 244 R HA -0.041 4.316 4.340 0.029 0.000 0.251 244 R C 0.623 176.522 176.300 -0.667 0.000 0.971 244 R CA 2.193 57.452 56.100 -1.402 0.000 0.658 244 R CB -2.346 27.344 30.300 -1.017 0.000 1.095 244 R HN 1.897 nan 8.270 nan 0.000 0.443 245 K N 0.000 120.095 120.400 -0.509 0.000 2.780 245 K HA 0.000 4.337 4.320 0.029 0.000 0.191 245 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 245 K CB 0.000 32.427 32.500 -0.122 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543