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 1izn_1_C DATA FIRST_RESID 5 DATA SEQUENCE EDRVSDEEKV RIAAKFITHA PPGEFNEVFN DVRLLLNNDN LLREGAAHAF DATA SEQUENCE AQYNMDQFTP VKIEGYDDQV LITEHGDLGN GRFLDPRNKI SFKFDHLRKE DATA SEQUENCE ASDPQPEDTE SALKQWRDAC DSALRAYVKD HYPNGFCTVY GKSIDGQQTI DATA SEQUENCE IACIESHQFQ PKNFWNGRWR SEWKFTITPP TAQVAAVLKI QVHYYEDGNV DATA SEQUENCE QLVSHKDIQD SVQVSSDVQT AKEFIKIIEN AENEYQTAIS ENYQTMSDTT DATA SEQUENCE FKALRRQLPV TRTKIDWNKI LSY 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.595 176.600 -0.008 0.000 1.382 5 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 5 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 6 D N 1.408 121.803 120.400 -0.009 0.000 2.755 6 D HA 0.134 4.745 4.640 -0.048 0.000 0.257 6 D C -0.253 176.041 176.300 -0.011 0.000 1.291 6 D CA -0.273 53.721 54.000 -0.010 0.000 0.836 6 D CB 0.330 41.124 40.800 -0.009 0.000 1.059 6 D HN -0.117 nan 8.370 nan 0.000 0.486 7 R N -0.149 120.345 120.500 -0.011 0.000 2.582 7 R HA 0.324 4.636 4.340 -0.048 0.000 0.271 7 R C -0.690 175.602 176.300 -0.014 0.000 1.078 7 R CA -0.504 55.589 56.100 -0.011 0.000 1.127 7 R CB 0.906 31.199 30.300 -0.010 0.000 1.038 7 R HN -0.024 nan 8.270 nan 0.000 0.500 8 V N 5.390 125.294 119.914 -0.016 0.000 2.421 8 V HA 0.160 4.252 4.120 -0.048 0.000 0.271 8 V C -0.222 175.860 176.094 -0.021 0.000 1.031 8 V CA 0.415 62.702 62.300 -0.021 0.000 1.032 8 V CB -0.007 31.801 31.823 -0.025 0.000 1.009 8 V HN 1.009 nan 8.190 nan 0.000 0.477 9 S N 4.477 120.165 115.700 -0.021 0.000 2.580 9 S HA 0.123 4.564 4.470 -0.048 0.000 0.266 9 S C 0.843 175.431 174.600 -0.021 0.000 1.354 9 S CA -0.062 58.127 58.200 -0.018 0.000 1.008 9 S CB 0.689 63.879 63.200 -0.017 0.000 0.898 9 S HN 0.772 nan 8.310 nan 0.000 0.555 10 D N 0.994 121.383 120.400 -0.017 0.000 2.219 10 D HA -0.056 4.556 4.640 -0.048 0.000 0.205 10 D C 1.702 177.991 176.300 -0.019 0.000 0.970 10 D CA 1.195 55.185 54.000 -0.017 0.000 0.851 10 D CB -0.312 40.482 40.800 -0.010 0.000 0.943 10 D HN 0.666 nan 8.370 nan 0.000 0.488 11 E N 0.925 121.114 120.200 -0.018 0.000 2.051 11 E HA -0.152 4.170 4.350 -0.048 0.000 0.192 11 E C 1.936 178.518 176.600 -0.030 0.000 0.991 11 E CA 0.796 57.184 56.400 -0.019 0.000 0.799 11 E CB -0.176 29.514 29.700 -0.016 0.000 0.748 11 E HN 0.385 nan 8.360 nan 0.000 0.449 12 E N 0.630 120.808 120.200 -0.036 0.000 2.106 12 E HA -0.172 4.149 4.350 -0.048 0.000 0.192 12 E C 1.683 178.239 176.600 -0.072 0.000 0.984 12 E CA 0.952 57.321 56.400 -0.052 0.000 0.806 12 E CB 0.109 29.780 29.700 -0.048 0.000 0.750 12 E HN 0.090 nan 8.360 nan 0.000 0.458 13 K N -0.072 120.292 120.400 -0.061 0.000 2.147 13 K HA -0.105 4.186 4.320 -0.048 0.000 0.205 13 K C 2.068 178.620 176.600 -0.080 0.000 1.049 13 K CA 1.085 57.328 56.287 -0.072 0.000 0.936 13 K CB 0.092 32.564 32.500 -0.047 0.000 0.722 13 K HN 0.065 nan 8.250 nan 0.000 0.446 14 V N 1.289 121.171 119.914 -0.052 0.000 2.427 14 V HA -0.201 3.890 4.120 -0.048 0.000 0.248 14 V C 2.190 178.255 176.094 -0.049 0.000 1.051 14 V CA 1.530 63.809 62.300 -0.034 0.000 1.048 14 V CB -0.409 31.411 31.823 -0.004 0.000 0.666 14 V HN 0.275 nan 8.190 nan 0.000 0.456 15 R N -0.380 120.082 120.500 -0.063 0.000 2.092 15 R HA -0.035 4.277 4.340 -0.048 0.000 0.231 15 R C 2.256 178.457 176.300 -0.165 0.000 1.119 15 R CA 1.440 57.495 56.100 -0.074 0.000 0.970 15 R CB -0.361 29.900 30.300 -0.064 0.000 0.864 15 R HN 0.438 nan 8.270 nan 0.000 0.440 16 I N 0.657 121.083 120.570 -0.239 0.000 2.179 16 I HA -0.266 3.875 4.170 -0.048 0.000 0.242 16 I C 2.654 178.418 176.117 -0.589 0.000 1.088 16 I CA 1.263 62.278 61.300 -0.474 0.000 1.357 16 I CB -0.472 37.265 38.000 -0.439 0.000 1.051 16 I HN 0.169 nan 8.210 nan 0.000 0.409 17 A N 0.853 123.488 122.820 -0.308 0.000 1.883 17 A HA -0.237 4.055 4.320 -0.048 0.000 0.217 17 A C 2.539 180.058 177.584 -0.107 0.000 1.186 17 A CA 2.154 54.089 52.037 -0.170 0.000 0.624 17 A CB -0.937 18.012 19.000 -0.084 0.000 0.822 17 A HN 0.456 nan 8.150 nan 0.000 0.444 18 A N -0.511 122.264 122.820 -0.075 0.000 1.902 18 A HA -0.166 4.125 4.320 -0.048 0.000 0.217 18 A C 2.145 179.731 177.584 0.004 0.000 1.181 18 A CA 1.995 54.035 52.037 0.004 0.000 0.623 18 A CB -0.460 18.569 19.000 0.050 0.000 0.818 18 A HN 0.569 nan 8.150 nan 0.000 0.443 19 K N -0.896 119.445 120.400 -0.098 0.000 2.026 19 K HA -0.134 4.157 4.320 -0.048 0.000 0.208 19 K C 1.806 178.434 176.600 0.047 0.000 1.048 19 K CA 1.700 57.934 56.287 -0.088 0.000 0.929 19 K CB -0.366 31.956 32.500 -0.297 0.000 0.713 19 K HN 0.556 nan 8.250 nan 0.000 0.439 20 F N 0.975 120.875 119.950 -0.083 0.000 2.095 20 F HA -0.233 4.266 4.527 -0.048 0.000 0.298 20 F C 2.329 178.086 175.800 -0.071 0.000 1.104 20 F CA 0.634 58.578 58.000 -0.092 0.000 1.232 20 F CB -0.200 38.725 39.000 -0.124 0.000 0.987 20 F HN 0.011 nan 8.300 nan 0.000 0.475 21 I N 0.368 120.992 120.570 0.089 0.000 2.208 21 I HA -0.301 3.841 4.170 -0.048 0.000 0.245 21 I C 2.513 178.610 176.117 -0.033 0.000 1.097 21 I CA 1.967 63.200 61.300 -0.111 0.000 1.363 21 I CB -0.810 37.125 38.000 -0.107 0.000 1.051 21 I HN 0.240 nan 8.210 nan 0.000 0.413 22 T N -3.164 111.482 114.554 0.154 0.000 3.072 22 T HA -0.134 4.187 4.350 -0.048 0.000 0.266 22 T C 1.199 176.061 174.700 0.270 0.000 1.127 22 T CA 0.982 63.238 62.100 0.260 0.000 1.107 22 T CB -0.461 68.521 68.868 0.189 0.000 0.910 22 T HN 0.355 nan 8.240 nan 0.000 0.513 23 H N 1.160 120.305 119.070 0.124 0.000 2.505 23 H HA 0.708 5.236 4.556 -0.048 0.000 0.289 23 H C 0.969 176.340 175.328 0.073 0.000 1.052 23 H CA -0.457 55.656 56.048 0.107 0.000 1.156 23 H CB -0.367 29.442 29.762 0.079 0.000 1.507 23 H HN 0.550 nan 8.280 nan 0.000 0.548 24 A N 2.311 125.213 122.820 0.137 0.000 2.445 24 A HA 0.252 4.543 4.320 -0.048 0.000 0.242 24 A C -1.897 175.776 177.584 0.148 0.000 1.075 24 A CA -1.051 50.996 52.037 0.018 0.000 0.777 24 A CB 0.135 19.015 19.000 -0.199 0.000 1.013 24 A HN 0.136 nan 8.150 nan 0.000 0.493 25 P HA 0.222 nan 4.420 nan 0.000 0.274 25 P C -2.755 174.616 177.300 0.119 0.000 1.246 25 P CA -1.467 61.652 63.100 0.032 0.000 0.795 25 P CB -0.281 31.344 31.700 -0.124 0.000 1.006 26 P HA -0.041 nan 4.420 nan 0.000 0.265 26 P C 0.907 177.996 177.300 -0.352 0.000 1.193 26 P CA 1.147 64.292 63.100 0.075 0.000 0.765 26 P CB -0.230 31.624 31.700 0.257 0.000 0.823 27 G N 2.915 111.366 108.800 -0.583 0.000 2.162 27 G HA2 -0.263 3.668 3.960 -0.048 0.000 0.260 27 G HA3 -0.263 3.668 3.960 -0.048 0.000 0.260 27 G C 0.319 175.033 174.900 -0.311 0.000 0.976 27 G CA 0.157 44.679 45.100 -0.963 0.000 0.655 27 G HN 0.619 nan 8.290 nan 0.000 0.533 28 E N -1.250 118.882 120.200 -0.112 0.000 2.876 28 E HA 0.323 4.644 4.350 -0.048 0.000 0.208 28 E C 1.209 177.768 176.600 -0.068 0.000 0.981 28 E CA -0.725 55.629 56.400 -0.076 0.000 1.174 28 E CB 0.217 29.848 29.700 -0.114 0.000 1.047 28 E HN 0.319 nan 8.360 nan 0.000 0.477 29 F N 2.577 122.419 119.950 -0.180 0.000 2.091 29 F HA -0.275 4.223 4.527 -0.048 0.000 0.299 29 F C 1.773 177.464 175.800 -0.181 0.000 1.103 29 F CA 1.848 59.641 58.000 -0.345 0.000 1.228 29 F CB 0.075 38.788 39.000 -0.479 0.000 0.984 29 F HN 0.059 nan 8.300 nan 0.000 0.477 30 N N 0.486 119.210 118.700 0.039 0.000 2.120 30 N HA -0.178 4.533 4.740 -0.048 0.000 0.188 30 N C 1.649 177.152 175.510 -0.013 0.000 1.024 30 N CA 1.737 54.818 53.050 0.052 0.000 0.852 30 N CB -0.538 38.028 38.487 0.132 0.000 1.003 30 N HN 0.374 nan 8.380 nan 0.000 0.424 31 E N 0.786 120.956 120.200 -0.050 0.000 2.058 31 E HA -0.086 4.236 4.350 -0.048 0.000 0.194 31 E C 2.196 178.719 176.600 -0.127 0.000 0.997 31 E CA 0.609 56.970 56.400 -0.066 0.000 0.801 31 E CB -0.454 29.200 29.700 -0.076 0.000 0.746 31 E HN 0.057 nan 8.360 nan 0.000 0.450 32 V N 0.571 120.361 119.914 -0.207 0.000 2.343 32 V HA -0.238 3.853 4.120 -0.048 0.000 0.247 32 V C 1.977 177.904 176.094 -0.277 0.000 1.051 32 V CA 1.818 63.964 62.300 -0.258 0.000 1.036 32 V CB -0.499 31.136 31.823 -0.314 0.000 0.654 32 V HN 0.234 nan 8.190 nan 0.000 0.451 33 F N 1.637 121.275 119.950 -0.520 0.000 2.095 33 F HA -0.208 4.290 4.527 -0.048 0.000 0.298 33 F C 2.202 177.881 175.800 -0.202 0.000 1.104 33 F CA 2.275 60.000 58.000 -0.458 0.000 1.232 33 F CB -0.534 38.116 39.000 -0.583 0.000 0.987 33 F HN 0.226 nan 8.300 nan 0.000 0.475 34 N N -0.234 118.427 118.700 -0.066 0.000 2.223 34 N HA -0.191 4.520 4.740 -0.048 0.000 0.185 34 N C 1.248 176.664 175.510 -0.157 0.000 1.016 34 N CA 1.036 54.039 53.050 -0.080 0.000 0.863 34 N CB -0.188 38.315 38.487 0.027 0.000 0.983 34 N HN 0.295 nan 8.380 nan 0.000 0.429 35 D N 0.657 120.960 120.400 -0.161 0.000 2.084 35 D HA -0.088 4.524 4.640 -0.048 0.000 0.196 35 D C 2.143 178.341 176.300 -0.170 0.000 0.985 35 D CA 0.764 54.674 54.000 -0.150 0.000 0.826 35 D CB -0.429 40.276 40.800 -0.158 0.000 0.978 35 D HN -0.010 nan 8.370 nan 0.000 0.456 36 V N 1.038 120.822 119.914 -0.217 0.000 2.343 36 V HA -0.223 3.868 4.120 -0.048 0.000 0.247 36 V C 2.558 178.513 176.094 -0.232 0.000 1.051 36 V CA 1.648 63.841 62.300 -0.178 0.000 1.036 36 V CB -0.473 31.245 31.823 -0.174 0.000 0.654 36 V HN 0.152 nan 8.190 nan 0.000 0.451 37 R N 0.025 120.293 120.500 -0.387 0.000 2.091 37 R HA -0.149 4.163 4.340 -0.048 0.000 0.238 37 R C 2.210 178.410 176.300 -0.168 0.000 1.136 37 R CA 1.741 57.641 56.100 -0.335 0.000 0.959 37 R CB -0.274 29.768 30.300 -0.431 0.000 0.856 37 R HN 0.467 nan 8.270 nan 0.000 0.437 38 L N 0.513 121.653 121.223 -0.137 0.000 2.291 38 L HA -0.095 4.216 4.340 -0.048 0.000 0.214 38 L C 2.252 179.083 176.870 -0.066 0.000 1.120 38 L CA 0.557 55.349 54.840 -0.081 0.000 0.799 38 L CB -0.181 41.839 42.059 -0.065 0.000 0.925 38 L HN 0.269 nan 8.230 nan 0.000 0.446 39 L N -0.902 120.277 121.223 -0.073 0.000 2.049 39 L HA -0.172 4.139 4.340 -0.048 0.000 0.203 39 L C 2.462 179.311 176.870 -0.035 0.000 1.074 39 L CA 0.574 55.388 54.840 -0.044 0.000 0.749 39 L CB -0.394 41.648 42.059 -0.029 0.000 0.907 39 L HN 0.185 nan 8.230 nan 0.000 0.439 40 L N 0.582 121.776 121.223 -0.048 0.000 2.042 40 L HA -0.237 4.074 4.340 -0.048 0.000 0.210 40 L C 1.345 178.192 176.870 -0.038 0.000 1.076 40 L CA 1.846 56.660 54.840 -0.043 0.000 0.749 40 L CB -0.827 41.194 42.059 -0.063 0.000 0.893 40 L HN 0.551 nan 8.230 nan 0.000 0.432 41 N N -0.262 118.411 118.700 -0.045 0.000 2.725 41 N HA -0.272 4.440 4.740 -0.048 0.000 0.249 41 N C -0.378 175.118 175.510 -0.022 0.000 1.103 41 N CA 0.663 53.694 53.050 -0.032 0.000 0.707 41 N CB -1.089 37.384 38.487 -0.024 0.000 1.043 41 N HN 0.568 nan 8.380 nan 0.000 0.553 42 N N 0.637 119.323 118.700 -0.024 0.000 2.701 42 N HA 0.129 4.840 4.740 -0.048 0.000 0.258 42 N C -0.421 175.086 175.510 -0.004 0.000 1.262 42 N CA -0.435 52.609 53.050 -0.011 0.000 0.780 42 N CB 0.987 39.468 38.487 -0.009 0.000 1.380 42 N HN 0.034 nan 8.380 nan 0.000 0.548 43 D N 0.931 121.334 120.400 0.005 0.000 2.218 43 D HA -0.078 4.533 4.640 -0.048 0.000 0.204 43 D C 1.311 177.633 176.300 0.036 0.000 0.976 43 D CA 0.856 54.870 54.000 0.024 0.000 0.853 43 D CB 0.400 41.220 40.800 0.033 0.000 0.939 43 D HN 0.514 nan 8.370 nan 0.000 0.481 44 N N 0.342 119.058 118.700 0.026 0.000 2.084 44 N HA -0.080 4.631 4.740 -0.048 0.000 0.190 44 N C 2.054 177.583 175.510 0.032 0.000 1.030 44 N CA 0.503 53.570 53.050 0.028 0.000 0.849 44 N CB -0.223 38.275 38.487 0.018 0.000 1.012 44 N HN 0.265 nan 8.380 nan 0.000 0.423 45 L N 0.534 121.771 121.223 0.023 0.000 2.093 45 L HA -0.118 4.194 4.340 -0.048 0.000 0.208 45 L C 2.363 179.257 176.870 0.041 0.000 1.085 45 L CA 0.414 55.268 54.840 0.023 0.000 0.755 45 L CB -0.339 41.724 42.059 0.006 0.000 0.904 45 L HN 0.110 nan 8.230 nan 0.000 0.435 46 L N 0.224 121.472 121.223 0.042 0.000 1.990 46 L HA -0.243 4.068 4.340 -0.048 0.000 0.213 46 L C 2.714 179.674 176.870 0.150 0.000 1.072 46 L CA 1.856 56.739 54.840 0.073 0.000 0.755 46 L CB -0.452 41.631 42.059 0.041 0.000 0.889 46 L HN 0.105 nan 8.230 nan 0.000 0.432 47 R N -0.686 119.894 120.500 0.134 0.000 2.148 47 R HA -0.174 4.137 4.340 -0.048 0.000 0.227 47 R C 2.160 178.532 176.300 0.121 0.000 1.103 47 R CA 1.157 57.342 56.100 0.141 0.000 0.983 47 R CB -0.424 29.934 30.300 0.097 0.000 0.874 47 R HN 0.558 nan 8.270 nan 0.000 0.451 48 E N 0.143 120.399 120.200 0.093 0.000 2.209 48 E HA -0.163 4.159 4.350 -0.048 0.000 0.196 48 E C 1.270 177.931 176.600 0.103 0.000 0.993 48 E CA 1.339 57.785 56.400 0.077 0.000 0.819 48 E CB 0.067 29.799 29.700 0.052 0.000 0.745 48 E HN 0.460 nan 8.360 nan 0.000 0.477 49 G N -0.912 107.974 108.800 0.144 0.000 3.342 49 G HA2 0.289 4.221 3.960 -0.048 0.000 0.252 49 G HA3 0.289 4.221 3.960 -0.048 0.000 0.252 49 G C 1.185 176.254 174.900 0.282 0.000 1.011 49 G CA 0.388 45.602 45.100 0.189 0.000 0.869 49 G HN 0.294 nan 8.290 nan 0.000 0.514 50 A N 1.887 124.903 122.820 0.328 0.000 1.842 50 A HA 0.122 4.413 4.320 -0.048 0.000 0.217 50 A C 2.835 180.761 177.584 0.570 0.000 1.206 50 A CA 2.818 55.184 52.037 0.548 0.000 0.630 50 A CB -1.179 18.129 19.000 0.513 0.000 0.839 50 A HN 1.063 nan 8.150 nan 0.000 0.447 51 A N -0.995 122.001 122.820 0.293 0.000 1.894 51 A HA -0.367 3.924 4.320 -0.048 0.000 0.220 51 A C 2.101 179.881 177.584 0.326 0.000 1.237 51 A CA 2.893 55.067 52.037 0.229 0.000 0.660 51 A CB -1.265 17.825 19.000 0.149 0.000 0.835 51 A HN 0.870 nan 8.150 nan 0.000 0.461 52 H N -0.168 119.023 119.070 0.201 0.000 2.352 52 H HA 0.030 4.557 4.556 -0.048 0.000 0.299 52 H C 2.222 177.659 175.328 0.181 0.000 1.097 52 H CA 2.001 58.146 56.048 0.161 0.000 1.311 52 H CB -0.517 29.316 29.762 0.118 0.000 1.377 52 H HN 0.425 nan 8.280 nan 0.000 0.504 53 A N -0.015 122.903 122.820 0.163 0.000 1.865 53 A HA -0.153 4.138 4.320 -0.048 0.000 0.217 53 A C 2.273 179.903 177.584 0.077 0.000 1.191 53 A CA 1.722 53.808 52.037 0.082 0.000 0.623 53 A CB -1.250 17.855 19.000 0.174 0.000 0.826 53 A HN 0.438 nan 8.150 nan 0.000 0.444 54 F N 0.225 120.205 119.950 0.050 0.000 2.134 54 F HA -0.109 4.389 4.527 -0.047 0.000 0.299 54 F C 2.817 178.406 175.800 -0.351 0.000 1.097 54 F CA 0.991 58.921 58.000 -0.115 0.000 1.264 54 F CB -0.755 38.182 39.000 -0.105 0.000 1.001 54 F HN 0.265 nan 8.300 nan 0.000 0.479 55 A N -0.459 122.211 122.820 -0.251 0.000 1.858 55 A HA -0.277 4.015 4.320 -0.048 0.000 0.216 55 A C 2.115 179.572 177.584 -0.213 0.000 1.190 55 A CA 1.868 53.562 52.037 -0.572 0.000 0.617 55 A CB -0.977 18.004 19.000 -0.032 0.000 0.827 55 A HN 0.350 nan 8.150 nan 0.000 0.443 56 Q N -1.527 118.174 119.800 -0.164 0.000 2.135 56 Q HA -0.208 4.104 4.340 -0.048 0.000 0.204 56 Q C 1.780 177.740 176.000 -0.067 0.000 0.981 56 Q CA 2.294 58.014 55.803 -0.138 0.000 0.856 56 Q CB -0.620 27.960 28.738 -0.263 0.000 0.902 56 Q HN 0.738 nan 8.270 nan 0.000 0.425 57 Y N 0.656 120.864 120.300 -0.155 0.000 2.070 57 Y HA -0.223 4.298 4.550 -0.048 0.000 0.279 57 Y C 1.849 177.672 175.900 -0.129 0.000 1.134 57 Y CA 2.217 60.244 58.100 -0.121 0.000 1.113 57 Y CB -0.564 37.835 38.460 -0.102 0.000 0.981 57 Y HN 0.231 nan 8.280 nan 0.000 0.487 58 N N 0.235 118.868 118.700 -0.111 0.000 2.060 58 N HA -0.263 4.448 4.740 -0.048 0.000 0.195 58 N C 1.947 177.367 175.510 -0.151 0.000 1.028 58 N CA 2.300 55.261 53.050 -0.149 0.000 0.861 58 N CB -0.569 37.915 38.487 -0.006 0.000 1.029 58 N HN 0.485 nan 8.380 nan 0.000 0.428 59 M N 0.477 120.021 119.600 -0.093 0.000 2.086 59 M HA -0.174 4.277 4.480 -0.048 0.000 0.261 59 M C 1.835 178.140 176.300 0.008 0.000 1.067 59 M CA 1.544 56.834 55.300 -0.017 0.000 1.116 59 M CB -0.418 32.196 32.600 0.024 0.000 1.348 59 M HN 0.016 nan 8.290 nan 0.000 0.407 60 D N -0.015 120.308 120.400 -0.128 0.000 2.178 60 D HA -0.171 4.440 4.640 -0.048 0.000 0.201 60 D C 1.838 177.924 176.300 -0.357 0.000 0.980 60 D CA 1.176 55.037 54.000 -0.231 0.000 0.842 60 D CB 0.120 40.772 40.800 -0.246 0.000 0.948 60 D HN 0.207 nan 8.370 nan 0.000 0.472 61 Q N -0.518 119.066 119.800 -0.359 0.000 2.360 61 Q HA 0.090 4.401 4.340 -0.048 0.000 0.202 61 Q C 0.231 176.191 176.000 -0.067 0.000 0.915 61 Q CA -0.205 55.391 55.803 -0.345 0.000 0.943 61 Q CB -0.136 28.269 28.738 -0.556 0.000 1.064 61 Q HN 0.541 nan 8.270 nan 0.000 0.511 62 F N 1.335 121.197 119.950 -0.146 0.000 3.004 62 F HA -0.242 4.256 4.527 -0.047 0.000 0.264 62 F C -0.174 175.567 175.800 -0.098 0.000 0.979 62 F CA -0.069 57.885 58.000 -0.077 0.000 0.896 62 F CB -1.711 37.291 39.000 0.004 0.000 0.813 62 F HN -0.114 nan 8.300 nan 0.000 0.804 63 T N 2.629 117.182 114.554 -0.001 0.000 2.758 63 T HA 0.076 4.398 4.350 -0.048 0.000 0.281 63 T C -1.996 172.617 174.700 -0.145 0.000 0.963 63 T CA -0.627 61.418 62.100 -0.091 0.000 1.201 63 T CB 0.444 69.225 68.868 -0.146 0.000 0.906 63 T HN 0.021 nan 8.240 nan 0.000 0.528 64 P HA 0.277 nan 4.420 nan 0.000 0.276 64 P C -0.478 176.674 177.300 -0.247 0.000 1.264 64 P CA -0.249 62.749 63.100 -0.169 0.000 0.769 64 P CB 0.715 32.376 31.700 -0.065 0.000 0.840 65 V N 4.378 124.096 119.914 -0.327 0.000 2.628 65 V HA 0.405 4.496 4.120 -0.048 0.000 0.306 65 V C -0.245 175.665 176.094 -0.306 0.000 1.045 65 V CA -0.974 61.161 62.300 -0.276 0.000 0.905 65 V CB 2.086 33.695 31.823 -0.356 0.000 0.997 65 V HN 0.260 nan 8.190 nan 0.000 0.436 66 K N 6.870 127.154 120.400 -0.194 0.000 2.250 66 K HA 0.398 4.689 4.320 -0.048 0.000 0.280 66 K C -0.200 176.313 176.600 -0.146 0.000 1.098 66 K CA -0.307 55.873 56.287 -0.179 0.000 0.916 66 K CB 0.197 32.631 32.500 -0.110 0.000 1.209 66 K HN 0.727 nan 8.250 nan 0.000 0.461 67 I N 3.514 123.949 120.570 -0.226 0.000 2.880 67 I HA -0.141 4.000 4.170 -0.048 0.000 0.296 67 I C 1.400 177.501 176.117 -0.027 0.000 1.220 67 I CA 0.248 61.428 61.300 -0.199 0.000 1.435 67 I CB 0.521 38.360 38.000 -0.268 0.000 1.339 67 I HN 0.418 nan 8.210 nan 0.000 0.583 68 E N 4.941 125.155 120.200 0.023 0.000 2.452 68 E HA -0.086 4.235 4.350 -0.048 0.000 0.209 68 E C 1.164 177.809 176.600 0.075 0.000 1.228 68 E CA 0.714 57.146 56.400 0.055 0.000 0.968 68 E CB -0.416 29.323 29.700 0.067 0.000 0.947 68 E HN 0.976 nan 8.360 nan 0.000 0.564 69 G N -1.206 107.656 108.800 0.103 0.000 4.258 69 G HA2 -0.154 3.777 3.960 -0.048 0.000 0.208 69 G HA3 -0.154 3.777 3.960 -0.048 0.000 0.208 69 G C 0.756 175.707 174.900 0.086 0.000 0.777 69 G CA -0.536 44.615 45.100 0.086 0.000 0.836 69 G HN 0.184 nan 8.290 nan 0.000 0.499 70 Y N 1.265 121.547 120.300 -0.030 0.000 2.571 70 Y HA 0.205 4.726 4.550 -0.048 0.000 0.294 70 Y C 1.688 177.567 175.900 -0.036 0.000 1.141 70 Y CA 0.940 59.022 58.100 -0.031 0.000 1.308 70 Y CB 0.288 38.724 38.460 -0.040 0.000 1.002 70 Y HN 0.363 nan 8.280 nan 0.000 0.551 71 D N 0.514 120.965 120.400 0.086 0.000 2.945 71 D HA -0.228 4.383 4.640 -0.048 0.000 0.225 71 D C -0.391 175.936 176.300 0.045 0.000 1.158 71 D CA 1.118 55.141 54.000 0.039 0.000 0.805 71 D CB -1.407 39.410 40.800 0.028 0.000 1.098 71 D HN 0.572 nan 8.370 nan 0.000 0.426 72 D N -0.552 119.878 120.400 0.051 0.000 2.352 72 D HA 0.032 4.643 4.640 -0.048 0.000 0.236 72 D C 0.180 176.394 176.300 -0.143 0.000 1.148 72 D CA -0.221 53.779 54.000 -0.001 0.000 0.844 72 D CB -0.302 40.498 40.800 0.000 0.000 0.933 72 D HN 0.451 nan 8.370 nan 0.000 0.507 73 Q N 0.704 120.385 119.800 -0.199 0.000 2.388 73 Q HA 0.058 4.369 4.340 -0.048 0.000 0.302 73 Q C -0.564 175.260 176.000 -0.294 0.000 1.149 73 Q CA 0.176 55.757 55.803 -0.370 0.000 1.014 73 Q CB 0.833 29.119 28.738 -0.753 0.000 1.072 73 Q HN 0.265 nan 8.270 nan 0.000 0.395 74 V N 4.674 124.403 119.914 -0.308 0.000 2.769 74 V HA 0.429 4.520 4.120 -0.048 0.000 0.312 74 V C -0.544 175.414 176.094 -0.226 0.000 1.058 74 V CA -0.875 61.285 62.300 -0.233 0.000 0.952 74 V CB 1.658 33.346 31.823 -0.224 0.000 1.019 74 V HN 0.631 nan 8.190 nan 0.000 0.445 75 L N 6.246 127.375 121.223 -0.157 0.000 2.278 75 L HA 0.458 4.770 4.340 -0.048 0.000 0.287 75 L C -0.072 176.717 176.870 -0.136 0.000 1.072 75 L CA -0.245 54.505 54.840 -0.150 0.000 0.819 75 L CB 0.963 42.911 42.059 -0.184 0.000 1.176 75 L HN 0.488 nan 8.230 nan 0.000 0.435 76 I N 3.986 124.416 120.570 -0.234 0.000 2.494 76 I HA 0.065 4.206 4.170 -0.048 0.000 0.289 76 I C 0.788 176.785 176.117 -0.200 0.000 1.106 76 I CA 0.440 61.507 61.300 -0.387 0.000 1.369 76 I CB 0.322 37.933 38.000 -0.649 0.000 1.410 76 I HN 0.722 nan 8.210 nan 0.000 0.523 77 T N 0.929 115.417 114.554 -0.110 0.000 2.838 77 T HA 0.300 4.621 4.350 -0.048 0.000 0.292 77 T C 0.845 175.538 174.700 -0.012 0.000 1.113 77 T CA -0.756 61.346 62.100 0.004 0.000 1.008 77 T CB 1.660 70.526 68.868 -0.004 0.000 1.259 77 T HN 0.650 nan 8.240 nan 0.000 0.520 78 E N 0.070 120.208 120.200 -0.104 0.000 2.110 78 E HA -0.232 4.089 4.350 -0.048 0.000 0.193 78 E C 1.500 177.960 176.600 -0.233 0.000 0.988 78 E CA 1.249 57.557 56.400 -0.153 0.000 0.804 78 E CB -0.616 28.924 29.700 -0.267 0.000 0.745 78 E HN 0.705 nan 8.360 nan 0.000 0.458 79 H N 0.726 119.663 119.070 -0.222 0.000 2.457 79 H HA -0.021 4.506 4.556 -0.048 0.000 0.297 79 H C 2.031 177.037 175.328 -0.537 0.000 1.092 79 H CA 1.471 57.228 56.048 -0.485 0.000 1.309 79 H CB -0.202 29.022 29.762 -0.897 0.000 1.382 79 H HN 0.443 nan 8.280 nan 0.000 0.535 80 G N 0.282 108.925 108.800 -0.260 0.000 3.284 80 G HA2 -0.086 3.845 3.960 -0.048 0.000 0.236 80 G HA3 -0.086 3.845 3.960 -0.048 0.000 0.236 80 G C 0.067 175.147 174.900 0.300 0.000 1.158 80 G CA -0.229 44.922 45.100 0.085 0.000 0.774 80 G HN 0.133 nan 8.290 nan 0.000 0.545 81 D N 1.234 121.761 120.400 0.212 0.000 2.359 81 D HA 0.143 4.754 4.640 -0.048 0.000 0.250 81 D C 1.639 177.866 176.300 -0.121 0.000 1.264 81 D CA -0.214 53.825 54.000 0.064 0.000 0.911 81 D CB 0.594 41.463 40.800 0.115 0.000 1.056 81 D HN 0.020 nan 8.370 nan 0.000 0.499 82 L N 2.837 123.902 121.223 -0.262 0.000 1.943 82 L HA -0.059 4.253 4.340 -0.048 0.000 0.215 82 L C 1.902 178.681 176.870 -0.152 0.000 1.074 82 L CA 1.831 56.560 54.840 -0.185 0.000 0.759 82 L CB -0.273 41.650 42.059 -0.227 0.000 0.888 82 L HN 0.689 nan 8.230 nan 0.000 0.433 83 G N -3.272 105.411 108.800 -0.195 0.000 3.827 83 G HA2 -0.156 3.775 3.960 -0.048 0.000 0.218 83 G HA3 -0.156 3.775 3.960 -0.048 0.000 0.218 83 G C 0.705 175.528 174.900 -0.127 0.000 0.892 83 G CA 0.096 45.120 45.100 -0.126 0.000 0.857 83 G HN 0.172 nan 8.290 nan 0.000 0.508 84 N N 0.643 119.241 118.700 -0.169 0.000 2.604 84 N HA 0.286 4.998 4.740 -0.048 0.000 0.234 84 N C 1.612 177.012 175.510 -0.183 0.000 1.064 84 N CA 1.464 54.430 53.050 -0.140 0.000 1.202 84 N CB 0.428 38.843 38.487 -0.121 0.000 1.575 84 N HN 0.380 nan 8.380 nan 0.000 0.619 85 G N 0.770 109.421 108.800 -0.249 0.000 4.399 85 G HA2 0.242 4.173 3.960 -0.048 0.000 0.268 85 G HA3 0.242 4.173 3.960 -0.048 0.000 0.268 85 G C -0.334 174.309 174.900 -0.429 0.000 1.038 85 G CA -0.282 44.644 45.100 -0.290 0.000 0.811 85 G HN 0.074 nan 8.290 nan 0.000 0.408 86 R N 0.136 120.332 120.500 -0.507 0.000 2.668 86 R HA 0.749 5.061 4.340 -0.048 0.000 0.279 86 R C -1.448 174.343 176.300 -0.850 0.000 0.976 86 R CA -0.752 55.022 56.100 -0.543 0.000 0.978 86 R CB 1.144 31.260 30.300 -0.306 0.000 1.133 86 R HN 0.049 nan 8.270 nan 0.000 0.484 87 F N 0.455 119.948 119.950 -0.762 0.000 2.563 87 F HA 0.374 4.872 4.527 -0.048 0.000 0.316 87 F C -0.059 175.502 175.800 -0.397 0.000 1.076 87 F CA -1.199 56.414 58.000 -0.645 0.000 0.921 87 F CB 1.394 39.883 39.000 -0.850 0.000 1.209 87 F HN 0.186 nan 8.300 nan 0.000 0.462 88 L N 2.849 124.167 121.223 0.158 0.000 2.290 88 L HA 0.400 4.712 4.340 -0.048 0.000 0.284 88 L C -0.515 176.565 176.870 0.350 0.000 1.078 88 L CA -0.047 54.925 54.840 0.219 0.000 0.815 88 L CB 0.531 42.712 42.059 0.203 0.000 1.162 88 L HN 0.519 nan 8.230 nan 0.000 0.435 89 D N 7.101 127.661 120.400 0.267 0.000 2.485 89 D HA 0.348 4.960 4.640 -0.048 0.000 0.229 89 D C -2.004 174.329 176.300 0.054 0.000 1.101 89 D CA -2.344 51.744 54.000 0.147 0.000 0.906 89 D CB 1.496 42.322 40.800 0.044 0.000 1.019 89 D HN 0.309 nan 8.370 nan 0.000 0.516 90 P HA -0.191 nan 4.420 nan 0.000 0.214 90 P C 1.495 178.792 177.300 -0.005 0.000 1.163 90 P CA 1.011 64.120 63.100 0.015 0.000 0.889 90 P CB 0.351 32.023 31.700 -0.046 0.000 0.790 91 R N 0.057 120.532 120.500 -0.042 0.000 2.171 91 R HA -0.169 4.142 4.340 -0.048 0.000 0.226 91 R C 2.149 178.462 176.300 0.022 0.000 1.113 91 R CA 2.307 58.400 56.100 -0.013 0.000 0.887 91 R CB -0.926 29.360 30.300 -0.024 0.000 0.830 91 R HN 0.095 nan 8.270 nan 0.000 0.432 92 N N 0.561 119.265 118.700 0.007 0.000 2.223 92 N HA -0.159 4.552 4.740 -0.048 0.000 0.185 92 N C 0.332 175.874 175.510 0.052 0.000 1.016 92 N CA 1.548 54.639 53.050 0.069 0.000 0.863 92 N CB -0.027 38.351 38.487 -0.181 0.000 0.983 92 N HN 0.321 nan 8.380 nan 0.000 0.429 93 K N -0.760 119.634 120.400 -0.010 0.000 3.500 93 K HA -0.144 4.148 4.320 -0.048 0.000 0.313 93 K C -0.450 176.166 176.600 0.027 0.000 1.338 93 K CA 0.490 56.794 56.287 0.028 0.000 0.963 93 K CB -1.237 31.298 32.500 0.059 0.000 1.267 93 K HN 0.237 nan 8.250 nan 0.000 0.448 94 I N 1.986 122.524 120.570 -0.052 0.000 2.304 94 I HA 0.040 4.181 4.170 -0.048 0.000 0.291 94 I C 0.832 176.964 176.117 0.026 0.000 1.018 94 I CA -0.216 61.083 61.300 -0.001 0.000 1.260 94 I CB 1.483 39.514 38.000 0.052 0.000 1.390 94 I HN 0.061 nan 8.210 nan 0.000 0.475 95 S N 7.035 122.780 115.700 0.075 0.000 2.558 95 S HA 0.153 4.594 4.470 -0.048 0.000 0.291 95 S C -0.519 174.179 174.600 0.164 0.000 1.306 95 S CA 0.046 58.303 58.200 0.095 0.000 1.056 95 S CB 0.098 63.313 63.200 0.025 0.000 0.836 95 S HN 0.392 nan 8.310 nan 0.000 0.504 96 F N 2.318 122.290 119.950 0.038 0.000 2.576 96 F HA 0.635 5.134 4.527 -0.048 0.000 0.313 96 F C -0.705 175.159 175.800 0.106 0.000 1.078 96 F CA -1.297 56.741 58.000 0.063 0.000 0.921 96 F CB 1.411 40.449 39.000 0.063 0.000 1.232 96 F HN 0.481 nan 8.300 nan 0.000 0.459 97 K N 4.201 124.676 120.400 0.125 0.000 2.292 97 K HA 0.346 4.637 4.320 -0.048 0.000 0.270 97 K C -1.964 174.785 176.600 0.248 0.000 1.062 97 K CA -0.467 55.834 56.287 0.024 0.000 0.916 97 K CB 0.511 33.015 32.500 0.007 0.000 1.166 97 K HN 0.787 nan 8.250 nan 0.000 0.458 98 F N 4.907 124.929 119.950 0.121 0.000 2.371 98 F HA 0.151 4.650 4.527 -0.048 0.000 0.363 98 F C 0.104 175.912 175.800 0.013 0.000 1.122 98 F CA -0.767 57.384 58.000 0.252 0.000 1.129 98 F CB 0.748 40.060 39.000 0.520 0.000 1.173 98 F HN 0.523 nan 8.300 nan 0.000 0.489 99 D N 5.571 125.649 120.400 -0.538 0.000 2.348 99 D HA -0.018 4.593 4.640 -0.048 0.000 0.259 99 D C 1.143 176.987 176.300 -0.760 0.000 1.296 99 D CA 0.500 54.215 54.000 -0.476 0.000 0.931 99 D CB 0.280 40.888 40.800 -0.321 0.000 1.067 99 D HN 0.810 nan 8.370 nan 0.000 0.503 100 H N 2.518 121.408 119.070 -0.301 0.000 2.352 100 H HA -0.142 4.385 4.556 -0.048 0.000 0.299 100 H C 1.887 177.148 175.328 -0.112 0.000 1.097 100 H CA 1.241 57.279 56.048 -0.016 0.000 1.311 100 H CB 0.529 30.425 29.762 0.223 0.000 1.377 100 H HN 0.411 nan 8.280 nan 0.000 0.504 101 L N -0.040 121.082 121.223 -0.169 0.000 2.044 101 L HA -0.080 4.231 4.340 -0.048 0.000 0.205 101 L C 1.524 178.302 176.870 -0.154 0.000 1.075 101 L CA 0.579 55.237 54.840 -0.303 0.000 0.747 101 L CB -0.176 41.602 42.059 -0.469 0.000 0.903 101 L HN 0.155 nan 8.230 nan 0.000 0.435 102 R N 0.709 121.085 120.500 -0.207 0.000 2.980 102 R HA -0.057 4.254 4.340 -0.048 0.000 0.285 102 R C 0.924 177.137 176.300 -0.145 0.000 1.072 102 R CA 0.098 56.095 56.100 -0.172 0.000 1.203 102 R CB 0.129 30.301 30.300 -0.215 0.000 1.163 102 R HN -0.122 nan 8.270 nan 0.000 0.545 103 K N 0.774 121.129 120.400 -0.076 0.000 2.372 103 K HA 0.087 4.379 4.320 -0.048 0.000 0.200 103 K C -0.415 176.177 176.600 -0.014 0.000 1.022 103 K CA 0.458 56.750 56.287 0.009 0.000 1.125 103 K CB 0.396 32.919 32.500 0.037 0.000 0.855 103 K HN 0.385 nan 8.250 nan 0.000 0.524 104 E N 0.160 120.274 120.200 -0.142 0.000 2.204 104 E HA 0.510 4.831 4.350 -0.048 0.000 0.276 104 E C -1.054 175.410 176.600 -0.227 0.000 0.974 104 E CA -0.825 55.501 56.400 -0.123 0.000 0.815 104 E CB 1.728 31.368 29.700 -0.100 0.000 1.119 104 E HN 0.232 nan 8.360 nan 0.000 0.393 105 A N 1.914 124.771 122.820 0.062 0.000 2.320 105 A HA 0.754 5.046 4.320 -0.048 0.000 0.334 105 A C -0.399 177.289 177.584 0.175 0.000 1.147 105 A CA -0.395 51.827 52.037 0.309 0.000 0.820 105 A CB 1.174 20.363 19.000 0.315 0.000 1.218 105 A HN 0.631 nan 8.150 nan 0.000 0.482 106 S N -0.319 115.527 115.700 0.244 0.000 2.672 106 S HA 0.603 5.044 4.470 -0.048 0.000 0.271 106 S C -1.167 173.528 174.600 0.160 0.000 1.171 106 S CA -0.270 58.015 58.200 0.142 0.000 0.817 106 S CB 0.991 64.223 63.200 0.053 0.000 1.150 106 S HN 0.807 nan 8.310 nan 0.000 0.478 107 D N 1.082 121.543 120.400 0.101 0.000 2.718 107 D HA -0.052 4.559 4.640 -0.048 0.000 0.242 107 D C -2.728 173.641 176.300 0.116 0.000 1.123 107 D CA 0.725 54.775 54.000 0.084 0.000 0.690 107 D CB -1.109 39.721 40.800 0.049 0.000 1.059 107 D HN 0.455 nan 8.370 nan 0.000 0.429 108 P HA 0.057 nan 4.420 nan 0.000 0.266 108 P C -0.340 177.031 177.300 0.119 0.000 1.215 108 P CA 0.536 63.728 63.100 0.154 0.000 0.763 108 P CB 0.657 32.465 31.700 0.181 0.000 0.806 109 Q N 4.602 124.465 119.800 0.105 0.000 2.310 109 Q HA 0.322 4.634 4.340 -0.048 0.000 0.270 109 Q C -2.411 173.638 176.000 0.082 0.000 1.025 109 Q CA -2.436 53.413 55.803 0.077 0.000 0.772 109 Q CB 1.871 30.637 28.738 0.047 0.000 1.253 109 Q HN 0.288 nan 8.270 nan 0.000 0.450 110 P HA -0.093 nan 4.420 nan 0.000 0.254 110 P C -0.696 176.642 177.300 0.063 0.000 1.186 110 P CA 0.417 63.569 63.100 0.087 0.000 0.868 110 P CB 0.194 31.938 31.700 0.074 0.000 0.856 111 E N 3.203 123.440 120.200 0.062 0.000 2.183 111 E HA 0.267 4.588 4.350 -0.048 0.000 0.250 111 E C -1.450 175.180 176.600 0.050 0.000 0.901 111 E CA -0.614 55.813 56.400 0.046 0.000 0.741 111 E CB -0.099 29.625 29.700 0.040 0.000 1.182 111 E HN 0.180 nan 8.360 nan 0.000 0.425 112 D N 2.519 122.946 120.400 0.045 0.000 2.505 112 D HA 0.216 4.828 4.640 -0.048 0.000 0.250 112 D C -1.035 175.287 176.300 0.037 0.000 1.164 112 D CA -0.504 53.523 54.000 0.045 0.000 0.870 112 D CB 1.906 42.735 40.800 0.049 0.000 1.160 112 D HN 0.171 nan 8.370 nan 0.000 0.549 113 T N 1.598 116.175 114.554 0.038 0.000 3.042 113 T HA 0.111 4.432 4.350 -0.048 0.000 0.356 113 T C 0.018 174.738 174.700 0.033 0.000 1.233 113 T CA -0.842 61.278 62.100 0.033 0.000 1.038 113 T CB 0.236 69.125 68.868 0.035 0.000 1.089 113 T HN 0.283 nan 8.240 nan 0.000 0.531 114 E N 3.846 124.061 120.200 0.025 0.000 2.676 114 E HA 0.191 4.513 4.350 -0.048 0.000 0.318 114 E C 0.041 176.649 176.600 0.012 0.000 1.514 114 E CA -0.196 56.215 56.400 0.019 0.000 1.667 114 E CB -0.458 29.251 29.700 0.014 0.000 1.336 114 E HN 0.409 nan 8.360 nan 0.000 0.492 115 S N 0.628 116.339 115.700 0.018 0.000 2.549 115 S HA 0.386 4.827 4.470 -0.048 0.000 0.260 115 S C 1.406 176.007 174.600 0.001 0.000 1.217 115 S CA 0.002 58.211 58.200 0.014 0.000 1.001 115 S CB 0.531 63.747 63.200 0.027 0.000 1.059 115 S HN 0.586 nan 8.310 nan 0.000 0.537 116 A N -0.441 122.381 122.820 0.002 0.000 2.119 116 A HA 0.111 4.402 4.320 -0.048 0.000 0.216 116 A C 1.723 179.289 177.584 -0.030 0.000 1.152 116 A CA 0.782 52.807 52.037 -0.020 0.000 0.708 116 A CB -0.420 18.576 19.000 -0.006 0.000 0.805 116 A HN 0.471 nan 8.150 nan 0.000 0.460 117 L N -0.787 120.450 121.223 0.023 0.000 2.513 117 L HA 0.180 4.492 4.340 -0.048 0.000 0.222 117 L C 1.952 178.856 176.870 0.057 0.000 1.096 117 L CA 1.136 56.017 54.840 0.070 0.000 0.857 117 L CB -0.348 41.805 42.059 0.156 0.000 1.026 117 L HN 0.414 nan 8.230 nan 0.000 0.469 118 K N -0.352 120.064 120.400 0.026 0.000 2.071 118 K HA -0.339 3.952 4.320 -0.048 0.000 0.217 118 K C 1.867 178.475 176.600 0.012 0.000 1.054 118 K CA 2.514 58.817 56.287 0.027 0.000 0.937 118 K CB -0.143 32.360 32.500 0.005 0.000 0.719 118 K HN 0.485 nan 8.250 nan 0.000 0.454 119 Q N -0.364 119.390 119.800 -0.078 0.000 1.978 119 Q HA -0.248 4.063 4.340 -0.048 0.000 0.211 119 Q C 2.097 178.108 176.000 0.018 0.000 1.013 119 Q CA 2.661 58.390 55.803 -0.124 0.000 0.869 119 Q CB -0.558 27.977 28.738 -0.338 0.000 0.953 119 Q HN 0.512 nan 8.270 nan 0.000 0.415 120 W N 0.763 122.060 121.300 -0.005 0.000 2.285 120 W HA -0.317 4.314 4.660 -0.048 0.000 0.333 120 W C 2.641 179.161 176.519 0.002 0.000 1.290 120 W CA 0.890 58.230 57.345 -0.009 0.000 1.234 120 W CB -0.412 29.064 29.460 0.028 0.000 1.154 120 W HN 0.271 nan 8.180 nan 0.000 0.463 121 R N 0.860 121.546 120.500 0.310 0.000 2.162 121 R HA -0.267 4.044 4.340 -0.048 0.000 0.245 121 R C 1.615 177.982 176.300 0.111 0.000 1.129 121 R CA 2.648 58.854 56.100 0.177 0.000 0.940 121 R CB -1.047 29.336 30.300 0.139 0.000 0.875 121 R HN 0.220 nan 8.270 nan 0.000 0.437 122 D N -0.251 120.203 120.400 0.089 0.000 2.117 122 D HA -0.132 4.479 4.640 -0.048 0.000 0.197 122 D C 1.803 178.133 176.300 0.051 0.000 0.987 122 D CA 1.439 55.471 54.000 0.054 0.000 0.829 122 D CB -0.253 40.567 40.800 0.034 0.000 0.961 122 D HN 0.446 nan 8.370 nan 0.000 0.460 123 A N 0.910 123.775 122.820 0.073 0.000 1.851 123 A HA -0.210 4.081 4.320 -0.048 0.000 0.216 123 A C 2.657 180.258 177.584 0.028 0.000 1.195 123 A CA 1.635 53.705 52.037 0.054 0.000 0.622 123 A CB -1.051 18.007 19.000 0.096 0.000 0.831 123 A HN 0.351 nan 8.150 nan 0.000 0.444 124 C N -0.805 118.520 119.300 0.042 0.000 2.455 124 C HA -0.097 4.334 4.460 -0.048 0.000 0.281 124 C C 2.496 177.498 174.990 0.021 0.000 1.237 124 C CA 1.146 60.173 59.018 0.015 0.000 1.726 124 C CB -1.443 26.329 27.740 0.053 0.000 2.068 124 C HN 0.820 nan 8.230 nan 0.000 0.466 125 D N 1.065 121.485 120.400 0.032 0.000 2.269 125 D HA -0.187 4.424 4.640 -0.048 0.000 0.191 125 D C 1.935 178.247 176.300 0.020 0.000 1.007 125 D CA 2.517 56.526 54.000 0.016 0.000 0.855 125 D CB -0.220 40.584 40.800 0.007 0.000 0.979 125 D HN 0.407 nan 8.370 nan 0.000 0.452 126 S N -0.953 114.760 115.700 0.022 0.000 2.561 126 S HA 0.199 4.640 4.470 -0.048 0.000 0.225 126 S C 1.614 176.230 174.600 0.027 0.000 0.977 126 S CA 0.455 58.671 58.200 0.025 0.000 0.926 126 S CB 0.169 63.383 63.200 0.023 0.000 0.769 126 S HN 0.489 nan 8.310 nan 0.000 0.533 127 A N 1.281 124.114 122.820 0.020 0.000 1.887 127 A HA 0.195 4.486 4.320 -0.048 0.000 0.212 127 A C 1.934 179.543 177.584 0.041 0.000 1.198 127 A CA 0.556 52.602 52.037 0.015 0.000 0.628 127 A CB -0.624 18.367 19.000 -0.016 0.000 0.847 127 A HN 0.421 nan 8.150 nan 0.000 0.449 128 L N 0.057 121.305 121.223 0.040 0.000 2.131 128 L HA -0.036 4.275 4.340 -0.048 0.000 0.210 128 L C 2.301 179.250 176.870 0.132 0.000 1.092 128 L CA 1.896 56.792 54.840 0.093 0.000 0.759 128 L CB -0.497 41.600 42.059 0.063 0.000 0.903 128 L HN 0.416 nan 8.230 nan 0.000 0.435 129 R N -0.892 119.654 120.500 0.077 0.000 2.249 129 R HA -0.143 4.169 4.340 -0.048 0.000 0.230 129 R C 1.883 178.224 176.300 0.068 0.000 1.121 129 R CA 1.065 57.203 56.100 0.063 0.000 0.997 129 R CB -0.127 30.201 30.300 0.046 0.000 0.867 129 R HN 0.570 nan 8.270 nan 0.000 0.465 130 A N -0.746 122.128 122.820 0.089 0.000 1.956 130 A HA -0.087 4.204 4.320 -0.048 0.000 0.212 130 A C 1.707 179.375 177.584 0.140 0.000 1.188 130 A CA 0.229 52.319 52.037 0.089 0.000 0.675 130 A CB -0.477 18.569 19.000 0.075 0.000 0.845 130 A HN 0.488 nan 8.150 nan 0.000 0.455 131 Y N 1.061 121.383 120.300 0.037 0.000 2.145 131 Y HA -0.194 4.328 4.550 -0.048 0.000 0.286 131 Y C 2.168 178.155 175.900 0.144 0.000 1.145 131 Y CA 2.058 60.184 58.100 0.043 0.000 1.148 131 Y CB -0.520 37.916 38.460 -0.041 0.000 0.981 131 Y HN 0.047 nan 8.280 nan 0.000 0.507 132 V N 1.064 120.986 119.914 0.012 0.000 2.295 132 V HA -0.326 3.766 4.120 -0.048 0.000 0.246 132 V C 2.246 178.357 176.094 0.028 0.000 1.049 132 V CA 2.447 64.741 62.300 -0.010 0.000 1.024 132 V CB -0.654 31.141 31.823 -0.047 0.000 0.648 132 V HN 0.345 nan 8.190 nan 0.000 0.447 133 K N -0.228 120.175 120.400 0.005 0.000 2.360 133 K HA -0.186 4.105 4.320 -0.048 0.000 0.201 133 K C 1.396 177.975 176.600 -0.036 0.000 1.046 133 K CA 1.448 57.721 56.287 -0.023 0.000 0.940 133 K CB -0.165 32.331 32.500 -0.008 0.000 0.748 133 K HN 0.461 nan 8.250 nan 0.000 0.465 134 D N -1.186 119.215 120.400 0.002 0.000 2.367 134 D HA 0.014 4.625 4.640 -0.048 0.000 0.207 134 D C 0.845 176.972 176.300 -0.288 0.000 1.034 134 D CA 0.819 54.780 54.000 -0.066 0.000 0.861 134 D CB 0.402 41.231 40.800 0.048 0.000 0.943 134 D HN 0.259 nan 8.370 nan 0.000 0.515 135 H N -2.111 116.757 119.070 -0.337 0.000 3.440 135 H HA 0.230 4.758 4.556 -0.048 0.000 0.259 135 H C -0.597 174.264 175.328 -0.778 0.000 1.120 135 H CA 0.012 55.714 56.048 -0.576 0.000 1.191 135 H CB 0.461 29.724 29.762 -0.831 0.000 1.537 135 H HN -0.033 nan 8.280 nan 0.000 0.547 136 Y N 0.370 120.521 120.300 -0.248 0.000 2.376 136 Y HA 0.293 4.815 4.550 -0.048 0.000 0.326 136 Y C -1.786 173.966 175.900 -0.246 0.000 0.970 136 Y CA -2.988 54.956 58.100 -0.260 0.000 1.248 136 Y CB 1.413 39.706 38.460 -0.278 0.000 1.117 136 Y HN -0.027 nan 8.280 nan 0.000 0.476 137 P HA -0.245 nan 4.420 nan 0.000 0.217 137 P C 0.672 177.866 177.300 -0.176 0.000 1.162 137 P CA 1.809 64.829 63.100 -0.133 0.000 0.901 137 P CB 0.342 31.976 31.700 -0.111 0.000 0.793 138 N N -1.289 117.280 118.700 -0.218 0.000 2.553 138 N HA 0.216 4.928 4.740 -0.048 0.000 0.298 138 N C -0.136 175.016 175.510 -0.598 0.000 1.596 138 N CA -0.263 52.570 53.050 -0.363 0.000 0.910 138 N CB -0.155 38.150 38.487 -0.304 0.000 1.336 138 N HN -0.080 nan 8.380 nan 0.000 0.497 139 G N -0.349 108.116 108.800 -0.558 0.000 2.504 139 G HA2 0.591 4.522 3.960 -0.048 0.000 0.288 139 G HA3 0.591 4.522 3.960 -0.048 0.000 0.288 139 G C -0.974 173.291 174.900 -1.059 0.000 1.182 139 G CA -0.125 44.639 45.100 -0.559 0.000 0.894 139 G HN 0.145 nan 8.290 nan 0.000 0.521 140 F N -1.181 118.758 119.950 -0.018 0.000 2.645 140 F HA 0.581 5.079 4.527 -0.048 0.000 0.310 140 F C 0.321 176.091 175.800 -0.050 0.000 1.102 140 F CA -1.052 56.932 58.000 -0.026 0.000 0.952 140 F CB 1.753 40.746 39.000 -0.011 0.000 1.326 140 F HN 0.778 nan 8.300 nan 0.000 0.456 141 C N -0.936 118.440 119.300 0.127 0.000 3.090 141 C HA 0.980 5.412 4.460 -0.048 0.000 0.305 141 C C -1.023 173.943 174.990 -0.040 0.000 1.292 141 C CA -0.717 58.317 59.018 0.027 0.000 1.482 141 C CB 1.570 29.322 27.740 0.019 0.000 1.897 141 C HN 0.894 nan 8.230 nan 0.000 0.469 142 T N 1.598 116.075 114.554 -0.129 0.000 3.237 142 T HA 0.527 4.848 4.350 -0.048 0.000 0.319 142 T C -0.925 173.542 174.700 -0.387 0.000 1.037 142 T CA -0.296 61.630 62.100 -0.291 0.000 1.048 142 T CB 1.431 70.056 68.868 -0.404 0.000 1.081 142 T HN 0.795 nan 8.240 nan 0.000 0.455 143 V N 4.133 123.848 119.914 -0.330 0.000 2.435 143 V HA 0.522 4.613 4.120 -0.048 0.000 0.290 143 V C -1.043 174.876 176.094 -0.292 0.000 1.030 143 V CA -0.809 61.364 62.300 -0.212 0.000 0.881 143 V CB 0.921 32.719 31.823 -0.040 0.000 0.983 143 V HN 0.814 nan 8.190 nan 0.000 0.445 144 Y N 1.752 122.068 120.300 0.026 0.000 2.387 144 Y HA 0.679 5.200 4.550 -0.048 0.000 0.336 144 Y C 0.834 176.767 175.900 0.056 0.000 1.067 144 Y CA -0.614 57.505 58.100 0.032 0.000 1.114 144 Y CB 1.900 40.362 38.460 0.003 0.000 1.208 144 Y HN 0.685 nan 8.280 nan 0.000 0.458 145 G N 3.275 112.216 108.800 0.235 0.000 2.415 145 G HA2 0.635 4.567 3.960 -0.048 0.000 0.317 145 G HA3 0.635 4.567 3.960 -0.048 0.000 0.317 145 G C -1.049 173.953 174.900 0.171 0.000 1.152 145 G CA -0.738 44.477 45.100 0.191 0.000 0.956 145 G HN 0.555 nan 8.290 nan 0.000 0.458 146 K N 1.408 121.897 120.400 0.147 0.000 2.469 146 K HA 0.505 4.796 4.320 -0.048 0.000 0.254 146 K C -0.750 175.910 176.600 0.099 0.000 0.939 146 K CA -0.772 55.581 56.287 0.110 0.000 0.812 146 K CB 2.485 35.034 32.500 0.080 0.000 1.301 146 K HN 0.379 nan 8.250 nan 0.000 0.433 147 S N 2.222 117.971 115.700 0.081 0.000 2.410 147 S HA 0.412 4.854 4.470 -0.048 0.000 0.304 147 S C -0.218 174.417 174.600 0.058 0.000 1.095 147 S CA -0.596 57.647 58.200 0.072 0.000 1.089 147 S CB 0.008 63.245 63.200 0.063 0.000 0.968 147 S HN 0.371 nan 8.310 nan 0.000 0.480 148 I N 3.922 124.526 120.570 0.056 0.000 2.390 148 I HA 0.187 4.328 4.170 -0.048 0.000 0.283 148 I C 0.243 176.383 176.117 0.039 0.000 1.016 148 I CA -0.209 61.118 61.300 0.046 0.000 1.151 148 I CB 1.026 39.053 38.000 0.045 0.000 1.293 148 I HN 0.803 nan 8.210 nan 0.000 0.458 149 D N 4.875 125.295 120.400 0.033 0.000 2.792 149 D HA -0.266 4.345 4.640 -0.048 0.000 0.231 149 D C 0.656 176.974 176.300 0.029 0.000 1.160 149 D CA 1.140 55.156 54.000 0.027 0.000 0.697 149 D CB -1.097 39.717 40.800 0.023 0.000 1.070 149 D HN 1.012 nan 8.370 nan 0.000 0.426 150 G N -0.465 108.356 108.800 0.035 0.000 2.604 150 G HA2 -0.281 3.651 3.960 -0.048 0.000 0.205 150 G HA3 -0.281 3.651 3.960 -0.048 0.000 0.205 150 G C 0.208 175.136 174.900 0.048 0.000 1.186 150 G CA 0.252 45.374 45.100 0.037 0.000 0.753 150 G HN 0.597 nan 8.290 nan 0.000 0.526 151 Q N 0.740 120.569 119.800 0.049 0.000 2.382 151 Q HA 0.560 4.871 4.340 -0.048 0.000 0.229 151 Q C -0.220 175.826 176.000 0.076 0.000 1.006 151 Q CA 0.102 55.942 55.803 0.061 0.000 0.916 151 Q CB 0.688 29.457 28.738 0.052 0.000 1.235 151 Q HN 0.552 nan 8.270 nan 0.000 0.512 152 Q N 0.909 120.767 119.800 0.097 0.000 2.307 152 Q HA 0.360 4.672 4.340 -0.048 0.000 0.262 152 Q C -0.875 175.197 176.000 0.119 0.000 0.961 152 Q CA -0.370 55.509 55.803 0.125 0.000 0.882 152 Q CB 1.845 30.690 28.738 0.178 0.000 1.264 152 Q HN 0.637 nan 8.270 nan 0.000 0.446 153 T N -0.640 113.984 114.554 0.116 0.000 2.906 153 T HA 0.705 5.027 4.350 -0.048 0.000 0.295 153 T C -0.433 174.348 174.700 0.134 0.000 1.061 153 T CA -0.732 61.433 62.100 0.107 0.000 1.000 153 T CB 0.944 69.851 68.868 0.064 0.000 1.103 153 T HN 0.407 nan 8.240 nan 0.000 0.486 154 I N 2.299 122.967 120.570 0.163 0.000 2.354 154 I HA 0.450 4.591 4.170 -0.048 0.000 0.292 154 I C -0.520 175.716 176.117 0.199 0.000 0.989 154 I CA -1.076 60.338 61.300 0.191 0.000 1.188 154 I CB 1.500 39.620 38.000 0.201 0.000 1.342 154 I HN 0.560 nan 8.210 nan 0.000 0.457 155 I N 6.280 126.942 120.570 0.154 0.000 2.405 155 I HA 0.448 4.589 4.170 -0.048 0.000 0.280 155 I C 0.138 176.355 176.117 0.166 0.000 1.027 155 I CA -0.426 60.935 61.300 0.103 0.000 1.161 155 I CB 1.455 39.360 38.000 -0.157 0.000 1.300 155 I HN 0.570 nan 8.210 nan 0.000 0.463 156 A N 5.973 128.919 122.820 0.210 0.000 2.260 156 A HA 0.624 4.916 4.320 -0.048 0.000 0.308 156 A C -0.543 177.161 177.584 0.199 0.000 1.254 156 A CA -0.297 51.842 52.037 0.170 0.000 0.874 156 A CB 0.468 19.593 19.000 0.208 0.000 1.153 156 A HN 0.773 nan 8.150 nan 0.000 0.527 157 C N 3.246 122.585 119.300 0.065 0.000 2.379 157 C HA 0.668 5.099 4.460 -0.048 0.000 0.323 157 C C 0.048 175.067 174.990 0.047 0.000 1.262 157 C CA -0.452 58.571 59.018 0.007 0.000 1.581 157 C CB -0.268 27.194 27.740 -0.463 0.000 2.221 157 C HN 0.723 nan 8.230 nan 0.000 0.497 158 I N 3.088 123.807 120.570 0.249 0.000 2.474 158 I HA 0.549 4.691 4.170 -0.048 0.000 0.294 158 I C -0.210 176.120 176.117 0.356 0.000 1.005 158 I CA -0.143 61.277 61.300 0.199 0.000 1.113 158 I CB 1.608 39.695 38.000 0.144 0.000 1.289 158 I HN 0.571 nan 8.210 nan 0.000 0.436 159 E N 4.163 124.511 120.200 0.246 0.000 2.356 159 E HA 0.604 4.925 4.350 -0.048 0.000 0.275 159 E C -1.917 174.843 176.600 0.265 0.000 0.904 159 E CA -0.385 56.235 56.400 0.367 0.000 0.757 159 E CB 2.615 32.554 29.700 0.398 0.000 1.232 159 E HN 0.529 nan 8.360 nan 0.000 0.442 160 S N 2.819 118.743 115.700 0.373 0.000 2.543 160 S HA 0.561 5.002 4.470 -0.048 0.000 0.271 160 S C -1.533 173.287 174.600 0.367 0.000 1.148 160 S CA -0.648 57.724 58.200 0.287 0.000 0.914 160 S CB 0.622 64.007 63.200 0.307 0.000 1.096 160 S HN 0.627 nan 8.310 nan 0.000 0.471 161 H N 1.917 121.026 119.070 0.064 0.000 3.017 161 H HA 0.611 5.138 4.556 -0.048 0.000 0.346 161 H C -1.888 173.361 175.328 -0.130 0.000 1.286 161 H CA -0.886 55.148 56.048 -0.024 0.000 1.120 161 H CB 1.237 30.830 29.762 -0.281 0.000 1.860 161 H HN 0.488 nan 8.280 nan 0.000 0.542 162 Q N 1.699 121.490 119.800 -0.015 0.000 2.309 162 Q HA 0.293 4.605 4.340 -0.048 0.000 0.254 162 Q C -1.650 174.525 176.000 0.292 0.000 0.938 162 Q CA -0.467 55.351 55.803 0.025 0.000 0.789 162 Q CB 2.091 30.986 28.738 0.263 0.000 1.313 162 Q HN 0.383 nan 8.270 nan 0.000 0.438 163 F N 1.687 121.656 119.950 0.033 0.000 2.426 163 F HA 0.404 4.902 4.527 -0.048 0.000 0.348 163 F C 0.652 176.260 175.800 -0.321 0.000 1.124 163 F CA -0.843 57.122 58.000 -0.058 0.000 1.008 163 F CB 1.436 40.499 39.000 0.104 0.000 1.139 163 F HN 0.339 nan 8.300 nan 0.000 0.452 164 Q N 4.901 124.421 119.800 -0.467 0.000 2.928 164 Q HA 0.179 4.490 4.340 -0.048 0.000 0.353 164 Q C -1.841 173.802 176.000 -0.595 0.000 0.870 164 Q CA -1.541 53.854 55.803 -0.680 0.000 0.963 164 Q CB 1.748 29.733 28.738 -1.254 0.000 1.419 164 Q HN 0.279 nan 8.270 nan 0.000 0.396 165 P HA -0.234 nan 4.420 nan 0.000 0.217 165 P C 0.913 177.913 177.300 -0.499 0.000 1.148 165 P CA 1.132 64.086 63.100 -0.243 0.000 0.828 165 P CB 0.412 32.069 31.700 -0.071 0.000 0.783 166 K N 0.010 120.143 120.400 -0.445 0.000 2.147 166 K HA -0.082 4.210 4.320 -0.048 0.000 0.205 166 K C 1.441 177.587 176.600 -0.757 0.000 1.049 166 K CA 1.031 57.009 56.287 -0.515 0.000 0.936 166 K CB -0.731 31.598 32.500 -0.285 0.000 0.722 166 K HN 0.376 nan 8.250 nan 0.000 0.446 167 N N -0.171 118.163 118.700 -0.610 0.000 2.268 167 N HA 0.055 4.767 4.740 -0.048 0.000 0.204 167 N C -0.924 174.420 175.510 -0.276 0.000 1.124 167 N CA -0.239 52.605 53.050 -0.344 0.000 0.838 167 N CB 0.140 38.623 38.487 -0.007 0.000 0.994 167 N HN -0.033 nan 8.380 nan 0.000 0.489 168 F N 0.459 120.135 119.950 -0.456 0.000 3.074 168 F HA -0.222 4.277 4.527 -0.047 0.000 0.287 168 F C -0.350 174.863 175.800 -0.977 0.000 0.932 168 F CA 0.322 57.673 58.000 -1.080 0.000 0.995 168 F CB -2.151 36.223 39.000 -1.043 0.000 0.966 168 F HN 0.287 nan 8.300 nan 0.000 0.721 169 W N -0.872 120.188 121.300 -0.400 0.000 3.248 169 W HA 0.717 5.349 4.660 -0.047 0.000 0.311 169 W C -1.291 175.348 176.519 0.200 0.000 1.258 169 W CA -0.829 56.503 57.345 -0.021 0.000 1.191 169 W CB 1.291 30.827 29.460 0.128 0.000 1.389 169 W HN -0.089 nan 8.180 nan 0.000 0.561 170 N N 0.152 119.252 118.700 0.667 0.000 2.484 170 N HA 0.644 5.356 4.740 -0.048 0.000 0.269 170 N C -1.114 174.805 175.510 0.681 0.000 1.237 170 N CA -0.457 52.948 53.050 0.592 0.000 0.838 170 N CB 2.300 40.949 38.487 0.269 0.000 1.593 170 N HN 0.831 nan 8.380 nan 0.000 0.485 171 G N -0.115 109.123 108.800 0.730 0.000 2.704 171 G HA2 0.717 4.648 3.960 -0.048 0.000 0.293 171 G HA3 0.717 4.648 3.960 -0.048 0.000 0.293 171 G C -1.499 173.753 174.900 0.586 0.000 1.421 171 G CA -0.523 44.925 45.100 0.579 0.000 0.870 171 G HN 0.592 nan 8.290 nan 0.000 0.492 172 R N -0.206 120.572 120.500 0.463 0.000 2.594 172 R HA 0.445 4.757 4.340 -0.048 0.000 0.265 172 R C -1.997 174.544 176.300 0.402 0.000 1.070 172 R CA -0.907 55.457 56.100 0.440 0.000 0.909 172 R CB 1.952 32.488 30.300 0.394 0.000 1.243 172 R HN 0.636 nan 8.270 nan 0.000 0.455 173 W N 5.331 126.784 121.300 0.255 0.000 2.627 173 W HA 0.645 5.277 4.660 -0.048 0.000 0.339 173 W C -1.489 175.153 176.519 0.205 0.000 1.058 173 W CA -0.854 56.644 57.345 0.256 0.000 1.223 173 W CB 1.662 31.330 29.460 0.348 0.000 1.389 173 W HN 0.611 nan 8.180 nan 0.000 0.541 174 R N 3.280 123.514 120.500 -0.444 0.000 2.522 174 R HA 0.332 4.643 4.340 -0.048 0.000 0.283 174 R C -1.106 174.959 176.300 -0.392 0.000 1.074 174 R CA -0.376 55.589 56.100 -0.224 0.000 0.925 174 R CB 2.240 32.322 30.300 -0.364 0.000 1.205 174 R HN 0.468 nan 8.270 nan 0.000 0.436 175 S N 1.062 116.831 115.700 0.115 0.000 2.571 175 S HA 0.443 4.885 4.470 -0.048 0.000 0.284 175 S C -0.926 173.895 174.600 0.369 0.000 1.128 175 S CA -0.974 57.341 58.200 0.191 0.000 0.970 175 S CB 2.437 66.017 63.200 0.633 0.000 1.039 175 S HN 0.634 nan 8.310 nan 0.000 0.485 176 E N 1.907 122.182 120.200 0.126 0.000 2.216 176 E HA 0.431 4.753 4.350 -0.048 0.000 0.260 176 E C -1.984 174.565 176.600 -0.085 0.000 0.880 176 E CA -0.585 55.937 56.400 0.203 0.000 0.765 176 E CB 1.012 30.870 29.700 0.264 0.000 1.174 176 E HN 0.735 nan 8.360 nan 0.000 0.417 177 W N 5.224 126.537 121.300 0.021 0.000 2.411 177 W HA 0.338 4.969 4.660 -0.048 0.000 0.317 177 W C -0.456 175.933 176.519 -0.216 0.000 1.030 177 W CA -0.784 56.457 57.345 -0.173 0.000 1.239 177 W CB 1.325 30.730 29.460 -0.093 0.000 1.304 177 W HN 0.277 nan 8.180 nan 0.000 0.437 178 K N 2.650 122.928 120.400 -0.202 0.000 2.394 178 K HA 0.632 4.923 4.320 -0.048 0.000 0.260 178 K C -1.297 175.105 176.600 -0.329 0.000 0.967 178 K CA -0.709 55.491 56.287 -0.146 0.000 0.855 178 K CB 1.123 33.555 32.500 -0.112 0.000 1.101 178 K HN 0.215 nan 8.250 nan 0.000 0.433 179 F N 1.571 121.440 119.950 -0.134 0.000 2.385 179 F HA 0.221 4.719 4.527 -0.048 0.000 0.360 179 F C 0.124 175.857 175.800 -0.111 0.000 1.122 179 F CA -0.602 57.261 58.000 -0.229 0.000 1.090 179 F CB 2.013 40.659 39.000 -0.589 0.000 1.150 179 F HN 0.419 nan 8.300 nan 0.000 0.472 180 T N 5.506 120.090 114.554 0.050 0.000 2.727 180 T HA 0.430 4.752 4.350 -0.048 0.000 0.298 180 T C 0.296 175.039 174.700 0.072 0.000 0.942 180 T CA -0.332 61.799 62.100 0.052 0.000 0.997 180 T CB -0.012 68.867 68.868 0.019 0.000 0.917 180 T HN 0.303 nan 8.240 nan 0.000 0.487 181 I N 3.773 124.389 120.570 0.077 0.000 2.308 181 I HA 0.178 4.319 4.170 -0.048 0.000 0.293 181 I C 0.490 176.652 176.117 0.075 0.000 1.078 181 I CA -0.137 61.203 61.300 0.066 0.000 1.292 181 I CB 0.314 38.328 38.000 0.023 0.000 1.423 181 I HN 0.494 nan 8.210 nan 0.000 0.493 182 T N 7.427 122.021 114.554 0.066 0.000 3.331 182 T HA 0.243 4.564 4.350 -0.048 0.000 0.381 182 T C -2.340 172.397 174.700 0.060 0.000 1.656 182 T CA -1.266 60.871 62.100 0.062 0.000 1.453 182 T CB 0.329 69.226 68.868 0.049 0.000 1.066 182 T HN 0.367 nan 8.240 nan 0.000 0.655 183 P HA 0.072 nan 4.420 nan 0.000 0.264 183 P C -2.126 175.206 177.300 0.054 0.000 1.179 183 P CA -0.709 62.432 63.100 0.067 0.000 0.763 183 P CB 0.375 32.131 31.700 0.094 0.000 0.806 184 P HA 0.023 nan 4.420 nan 0.000 0.253 184 P C 0.601 177.926 177.300 0.041 0.000 1.281 184 P CA 0.533 63.659 63.100 0.044 0.000 0.792 184 P CB -0.207 31.515 31.700 0.036 0.000 1.193 185 T N -2.348 112.233 114.554 0.046 0.000 2.912 185 T HA 0.736 5.057 4.350 -0.048 0.000 0.280 185 T C -0.542 174.195 174.700 0.063 0.000 0.989 185 T CA -0.734 61.396 62.100 0.050 0.000 0.995 185 T CB 1.650 70.544 68.868 0.044 0.000 1.077 185 T HN 0.018 nan 8.240 nan 0.000 0.531 186 A N 1.437 124.305 122.820 0.079 0.000 2.480 186 A HA 0.599 4.891 4.320 -0.048 0.000 0.289 186 A C -1.155 176.485 177.584 0.092 0.000 1.044 186 A CA -0.794 51.305 52.037 0.104 0.000 0.761 186 A CB 1.699 20.807 19.000 0.180 0.000 1.289 186 A HN 0.662 nan 8.150 nan 0.000 0.401 187 Q N 0.725 120.558 119.800 0.055 0.000 2.271 187 Q HA 0.616 4.927 4.340 -0.048 0.000 0.258 187 Q C -0.400 175.579 176.000 -0.036 0.000 0.936 187 Q CA -0.242 55.571 55.803 0.017 0.000 0.909 187 Q CB 1.857 30.596 28.738 0.001 0.000 1.253 187 Q HN 0.604 nan 8.270 nan 0.000 0.440 188 V N 1.158 121.030 119.914 -0.069 0.000 2.532 188 V HA 0.930 5.021 4.120 -0.048 0.000 0.295 188 V C -0.503 175.457 176.094 -0.224 0.000 1.041 188 V CA -0.897 61.272 62.300 -0.218 0.000 0.926 188 V CB 1.586 33.324 31.823 -0.142 0.000 0.992 188 V HN 0.781 nan 8.190 nan 0.000 0.457 189 A N 3.090 125.709 122.820 -0.335 0.000 2.402 189 A HA 0.952 5.244 4.320 -0.048 0.000 0.291 189 A C -0.520 176.793 177.584 -0.451 0.000 1.051 189 A CA -0.036 51.818 52.037 -0.305 0.000 0.716 189 A CB 1.567 20.441 19.000 -0.209 0.000 1.223 189 A HN 1.631 nan 8.150 nan 0.000 0.425 190 A N 0.994 123.473 122.820 -0.568 0.000 2.572 190 A HA 0.842 5.133 4.320 -0.048 0.000 0.295 190 A C -1.481 175.717 177.584 -0.643 0.000 1.072 190 A CA -0.456 51.070 52.037 -0.853 0.000 0.691 190 A CB 1.670 19.500 19.000 -1.950 0.000 1.291 190 A HN 2.108 nan 8.150 nan 0.000 0.404 191 V N 2.501 122.077 119.914 -0.562 0.000 2.525 191 V HA 0.661 4.752 4.120 -0.048 0.000 0.299 191 V C -1.841 174.005 176.094 -0.414 0.000 1.034 191 V CA -0.610 61.456 62.300 -0.391 0.000 0.863 191 V CB 1.258 32.929 31.823 -0.253 0.000 0.999 191 V HN 0.762 nan 8.190 nan 0.000 0.423 192 L N 7.284 128.227 121.223 -0.466 0.000 2.296 192 L HA 0.660 4.971 4.340 -0.048 0.000 0.286 192 L C 0.062 176.619 176.870 -0.522 0.000 1.023 192 L CA -0.034 54.465 54.840 -0.569 0.000 0.812 192 L CB 1.508 43.081 42.059 -0.811 0.000 1.223 192 L HN 0.581 nan 8.230 nan 0.000 0.421 193 K N 4.330 124.397 120.400 -0.556 0.000 2.422 193 K HA 0.804 5.096 4.320 -0.048 0.000 0.251 193 K C -1.304 175.098 176.600 -0.329 0.000 0.933 193 K CA -0.592 55.497 56.287 -0.329 0.000 0.798 193 K CB 2.822 35.153 32.500 -0.281 0.000 1.238 193 K HN 0.392 nan 8.250 nan 0.000 0.428 194 I N 1.604 122.142 120.570 -0.053 0.000 2.656 194 I HA 0.280 4.421 4.170 -0.048 0.000 0.292 194 I C -1.120 175.072 176.117 0.125 0.000 1.144 194 I CA -0.665 60.687 61.300 0.087 0.000 1.038 194 I CB 2.483 40.605 38.000 0.204 0.000 1.244 194 I HN 0.487 nan 8.210 nan 0.000 0.420 195 Q N 4.582 124.485 119.800 0.172 0.000 2.271 195 Q HA 0.675 4.986 4.340 -0.048 0.000 0.268 195 Q C -2.068 174.087 176.000 0.258 0.000 1.021 195 Q CA -0.542 55.368 55.803 0.179 0.000 0.802 195 Q CB 3.237 32.051 28.738 0.127 0.000 1.282 195 Q HN 0.505 nan 8.270 nan 0.000 0.431 196 V N 3.168 123.244 119.914 0.269 0.000 2.735 196 V HA 0.480 4.572 4.120 -0.048 0.000 0.310 196 V C -0.995 175.340 176.094 0.402 0.000 1.061 196 V CA -0.640 61.864 62.300 0.340 0.000 0.913 196 V CB 2.028 34.023 31.823 0.287 0.000 1.005 196 V HN 0.785 nan 8.190 nan 0.000 0.428 197 H N 3.626 122.909 119.070 0.355 0.000 2.840 197 H HA 0.489 5.016 4.556 -0.048 0.000 0.340 197 H C -2.211 173.438 175.328 0.535 0.000 1.004 197 H CA -0.525 55.750 56.048 0.379 0.000 1.288 197 H CB 1.822 31.771 29.762 0.312 0.000 1.607 197 H HN 0.699 nan 8.280 nan 0.000 0.522 198 Y N 6.324 126.762 120.300 0.229 0.000 2.350 198 Y HA 0.226 4.747 4.550 -0.048 0.000 0.338 198 Y C -1.356 174.560 175.900 0.027 0.000 0.961 198 Y CA -0.777 57.390 58.100 0.111 0.000 1.100 198 Y CB 0.739 39.253 38.460 0.090 0.000 1.179 198 Y HN 0.658 nan 8.280 nan 0.000 0.454 199 Y N 2.661 122.534 120.300 -0.713 0.000 2.734 199 Y HA 0.414 4.935 4.550 -0.048 0.000 0.251 199 Y C -0.595 174.993 175.900 -0.520 0.000 1.049 199 Y CA -0.947 56.860 58.100 -0.489 0.000 1.103 199 Y CB -0.195 38.007 38.460 -0.429 0.000 1.201 199 Y HN 0.551 nan 8.280 nan 0.000 0.618 200 E N 2.327 121.985 120.200 -0.904 0.000 2.105 200 E HA 0.125 4.446 4.350 -0.048 0.000 0.285 200 E C -0.398 175.981 176.600 -0.369 0.000 1.055 200 E CA -0.156 55.742 56.400 -0.837 0.000 0.843 200 E CB 0.183 29.528 29.700 -0.592 0.000 1.067 200 E HN 0.422 nan 8.360 nan 0.000 0.398 201 D N 3.032 123.238 120.400 -0.324 0.000 2.708 201 D HA -0.184 4.428 4.640 -0.048 0.000 0.236 201 D C -0.134 176.149 176.300 -0.029 0.000 1.146 201 D CA 1.535 55.454 54.000 -0.136 0.000 0.662 201 D CB -1.172 39.568 40.800 -0.100 0.000 1.059 201 D HN 0.737 nan 8.370 nan 0.000 0.428 202 G N -0.331 108.463 108.800 -0.009 0.000 2.323 202 G HA2 0.408 4.339 3.960 -0.048 0.000 0.291 202 G HA3 0.408 4.339 3.960 -0.048 0.000 0.291 202 G C -1.672 173.301 174.900 0.122 0.000 1.278 202 G CA -0.359 44.785 45.100 0.073 0.000 0.860 202 G HN 0.212 nan 8.290 nan 0.000 0.504 203 N N -0.467 118.340 118.700 0.178 0.000 2.664 203 N HA 0.475 5.186 4.740 -0.048 0.000 0.268 203 N C -1.481 174.192 175.510 0.271 0.000 1.222 203 N CA -0.242 52.968 53.050 0.266 0.000 0.805 203 N CB 1.571 40.184 38.487 0.211 0.000 1.399 203 N HN 0.539 nan 8.380 nan 0.000 0.547 204 V N 3.012 123.136 119.914 0.349 0.000 2.555 204 V HA 0.596 4.688 4.120 -0.048 0.000 0.302 204 V C -0.289 176.014 176.094 0.348 0.000 1.038 204 V CA -0.493 61.981 62.300 0.291 0.000 0.887 204 V CB 1.780 33.757 31.823 0.256 0.000 0.991 204 V HN 0.532 nan 8.190 nan 0.000 0.434 205 Q N 2.985 122.927 119.800 0.237 0.000 2.345 205 Q HA 0.549 4.861 4.340 -0.048 0.000 0.275 205 Q C -1.625 174.468 176.000 0.154 0.000 1.063 205 Q CA -0.894 55.045 55.803 0.226 0.000 0.819 205 Q CB 3.186 32.024 28.738 0.166 0.000 1.356 205 Q HN 0.611 nan 8.270 nan 0.000 0.418 206 L N 2.478 123.803 121.223 0.171 0.000 2.265 206 L HA 0.549 4.860 4.340 -0.048 0.000 0.289 206 L C -1.522 175.426 176.870 0.129 0.000 1.033 206 L CA -0.365 54.556 54.840 0.135 0.000 0.814 206 L CB 1.446 43.614 42.059 0.181 0.000 1.203 206 L HN 0.420 nan 8.230 nan 0.000 0.423 207 V N 4.610 124.583 119.914 0.097 0.000 2.483 207 V HA 0.749 4.841 4.120 -0.048 0.000 0.297 207 V C -0.316 175.840 176.094 0.103 0.000 1.027 207 V CA -0.284 62.073 62.300 0.094 0.000 0.855 207 V CB 1.509 33.377 31.823 0.075 0.000 0.995 207 V HN 0.863 nan 8.190 nan 0.000 0.424 208 S N 3.895 119.671 115.700 0.128 0.000 2.537 208 S HA 0.754 5.195 4.470 -0.048 0.000 0.270 208 S C -1.480 173.239 174.600 0.198 0.000 1.142 208 S CA -0.593 57.700 58.200 0.155 0.000 0.870 208 S CB 1.464 64.760 63.200 0.161 0.000 1.112 208 S HN 1.095 nan 8.310 nan 0.000 0.466 209 H N 1.184 120.283 119.070 0.049 0.000 3.046 209 H HA 0.711 5.238 4.556 -0.048 0.000 0.361 209 H C -1.763 173.468 175.328 -0.161 0.000 1.235 209 H CA -0.844 55.143 56.048 -0.102 0.000 1.146 209 H CB 1.612 31.287 29.762 -0.145 0.000 1.859 209 H HN 0.514 nan 8.280 nan 0.000 0.548 210 K N 2.167 122.287 120.400 -0.466 0.000 2.471 210 K HA 0.286 4.578 4.320 -0.048 0.000 0.252 210 K C -1.707 174.684 176.600 -0.348 0.000 0.938 210 K CA -0.399 55.591 56.287 -0.495 0.000 0.796 210 K CB 1.501 33.545 32.500 -0.760 0.000 1.161 210 K HN 0.599 nan 8.250 nan 0.000 0.425 211 D N 4.718 124.981 120.400 -0.229 0.000 2.168 211 D HA 0.446 5.057 4.640 -0.048 0.000 0.246 211 D C -0.099 176.077 176.300 -0.207 0.000 1.050 211 D CA -0.199 53.684 54.000 -0.194 0.000 0.857 211 D CB 1.137 41.880 40.800 -0.095 0.000 1.169 211 D HN 0.593 nan 8.370 nan 0.000 0.453 212 I N -1.290 119.121 120.570 -0.264 0.000 2.656 212 I HA 0.430 4.571 4.170 -0.048 0.000 0.292 212 I C -0.955 175.039 176.117 -0.205 0.000 1.144 212 I CA -0.957 60.218 61.300 -0.210 0.000 1.038 212 I CB 2.401 40.277 38.000 -0.207 0.000 1.244 212 I HN 0.068 nan 8.210 nan 0.000 0.420 213 Q N 3.651 123.381 119.800 -0.117 0.000 2.340 213 Q HA 0.534 4.846 4.340 -0.048 0.000 0.268 213 Q C -1.917 174.058 176.000 -0.041 0.000 1.031 213 Q CA -0.332 55.413 55.803 -0.095 0.000 0.804 213 Q CB 2.703 31.397 28.738 -0.074 0.000 1.286 213 Q HN 0.830 nan 8.270 nan 0.000 0.448 214 D N 0.561 120.945 120.400 -0.027 0.000 2.652 214 D HA 0.555 5.166 4.640 -0.048 0.000 0.285 214 D C -1.802 174.514 176.300 0.026 0.000 1.173 214 D CA -0.344 53.669 54.000 0.022 0.000 0.981 214 D CB 2.141 42.986 40.800 0.075 0.000 1.440 214 D HN 0.461 nan 8.370 nan 0.000 0.485 215 S N 0.206 115.936 115.700 0.051 0.000 2.736 215 S HA 0.659 5.100 4.470 -0.048 0.000 0.285 215 S C -1.333 173.315 174.600 0.081 0.000 1.163 215 S CA -0.734 57.501 58.200 0.057 0.000 1.025 215 S CB 1.080 64.303 63.200 0.040 0.000 1.030 215 S HN 0.449 nan 8.310 nan 0.000 0.486 216 V N 2.636 122.617 119.914 0.111 0.000 3.126 216 V HA 0.768 4.860 4.120 -0.048 0.000 0.314 216 V C -1.613 174.543 176.094 0.105 0.000 1.138 216 V CA -0.967 61.408 62.300 0.125 0.000 1.034 216 V CB 2.443 34.387 31.823 0.203 0.000 1.075 216 V HN 1.092 nan 8.190 nan 0.000 0.442 217 Q N 2.759 122.603 119.800 0.073 0.000 2.290 217 Q HA 0.649 4.961 4.340 -0.048 0.000 0.259 217 Q C -0.823 175.180 176.000 0.005 0.000 0.941 217 Q CA -0.519 55.308 55.803 0.040 0.000 0.912 217 Q CB 1.509 30.262 28.738 0.024 0.000 1.244 217 Q HN 0.819 nan 8.270 nan 0.000 0.441 218 V N 0.957 120.863 119.914 -0.013 0.000 2.427 218 V HA 0.774 4.866 4.120 -0.048 0.000 0.286 218 V C 0.277 176.339 176.094 -0.053 0.000 1.034 218 V CA 0.300 62.535 62.300 -0.108 0.000 0.893 218 V CB 0.842 32.567 31.823 -0.163 0.000 0.982 218 V HN 1.020 nan 8.190 nan 0.000 0.452 219 S N 2.935 118.598 115.700 -0.061 0.000 3.316 219 S HA 0.325 4.766 4.470 -0.048 0.000 0.174 219 S C 1.130 175.794 174.600 0.106 0.000 0.734 219 S CA 0.600 58.813 58.200 0.022 0.000 0.861 219 S CB 0.144 63.344 63.200 -0.001 0.000 1.009 219 S HN 1.134 nan 8.310 nan 0.000 0.728 220 S N 0.938 116.681 115.700 0.071 0.000 2.626 220 S HA 0.254 4.695 4.470 -0.048 0.000 0.257 220 S C 0.821 175.603 174.600 0.303 0.000 1.288 220 S CA 0.248 58.521 58.200 0.123 0.000 0.980 220 S CB 0.548 63.772 63.200 0.040 0.000 0.975 220 S HN 0.521 nan 8.310 nan 0.000 0.577 221 D N -0.072 120.458 120.400 0.217 0.000 2.106 221 D HA -0.042 4.569 4.640 -0.048 0.000 0.203 221 D C 1.749 178.208 176.300 0.265 0.000 0.977 221 D CA 1.465 55.633 54.000 0.280 0.000 0.844 221 D CB -0.473 40.282 40.800 -0.074 0.000 1.002 221 D HN 0.288 nan 8.370 nan 0.000 0.461 222 V N 1.092 121.054 119.914 0.079 0.000 3.052 222 V HA -0.034 4.057 4.120 -0.048 0.000 0.254 222 V C 2.219 178.285 176.094 -0.047 0.000 1.100 222 V CA 0.764 63.072 62.300 0.014 0.000 1.112 222 V CB -0.100 31.720 31.823 -0.005 0.000 0.738 222 V HN 0.283 nan 8.190 nan 0.000 0.469 223 Q N 0.636 120.408 119.800 -0.046 0.000 2.245 223 Q HA -0.142 4.170 4.340 -0.048 0.000 0.201 223 Q C 2.024 177.899 176.000 -0.208 0.000 0.955 223 Q CA 1.924 57.669 55.803 -0.096 0.000 0.870 223 Q CB -0.215 28.487 28.738 -0.059 0.000 0.945 223 Q HN 0.556 nan 8.270 nan 0.000 0.461 224 T N 1.020 115.401 114.554 -0.289 0.000 2.812 224 T HA 0.009 4.330 4.350 -0.048 0.000 0.264 224 T C 1.792 175.905 174.700 -0.978 0.000 1.042 224 T CA 1.351 63.054 62.100 -0.661 0.000 1.140 224 T CB -0.273 68.081 68.868 -0.856 0.000 0.870 224 T HN 0.449 nan 8.240 nan 0.000 0.445 225 A N 1.946 124.389 122.820 -0.628 0.000 1.845 225 A HA -0.143 4.149 4.320 -0.048 0.000 0.215 225 A C 2.185 179.568 177.584 -0.335 0.000 1.195 225 A CA 2.077 53.826 52.037 -0.480 0.000 0.616 225 A CB -0.670 18.211 19.000 -0.199 0.000 0.832 225 A HN 0.479 nan 8.150 nan 0.000 0.443 226 K N -0.302 119.957 120.400 -0.234 0.000 2.173 226 K HA -0.257 4.034 4.320 -0.048 0.000 0.207 226 K C 1.998 178.496 176.600 -0.170 0.000 1.046 226 K CA 1.959 58.149 56.287 -0.160 0.000 0.929 226 K CB -0.149 32.282 32.500 -0.116 0.000 0.720 226 K HN 0.678 nan 8.250 nan 0.000 0.453 227 E N -0.460 119.598 120.200 -0.237 0.000 2.076 227 E HA -0.112 4.209 4.350 -0.048 0.000 0.190 227 E C 1.800 178.370 176.600 -0.051 0.000 0.979 227 E CA 0.715 57.019 56.400 -0.159 0.000 0.807 227 E CB -0.095 29.483 29.700 -0.202 0.000 0.761 227 E HN 0.384 nan 8.360 nan 0.000 0.454 228 F N 0.800 120.542 119.950 -0.347 0.000 2.031 228 F HA -0.206 4.293 4.527 -0.048 0.000 0.295 228 F C 2.498 178.036 175.800 -0.437 0.000 1.133 228 F CA 0.457 58.159 58.000 -0.497 0.000 1.188 228 F CB -0.206 38.268 39.000 -0.877 0.000 0.974 228 F HN 0.030 nan 8.300 nan 0.000 0.473 229 I N 0.352 120.798 120.570 -0.206 0.000 2.185 229 I HA -0.393 3.749 4.170 -0.048 0.000 0.246 229 I C 2.625 178.486 176.117 -0.426 0.000 1.088 229 I CA 1.320 62.388 61.300 -0.388 0.000 1.347 229 I CB -0.509 37.327 38.000 -0.274 0.000 1.041 229 I HN 0.135 nan 8.210 nan 0.000 0.415 230 K N 1.561 121.818 120.400 -0.238 0.000 2.026 230 K HA -0.172 4.120 4.320 -0.048 0.000 0.208 230 K C 1.982 178.480 176.600 -0.169 0.000 1.048 230 K CA 1.711 57.896 56.287 -0.171 0.000 0.929 230 K CB -0.309 32.138 32.500 -0.089 0.000 0.713 230 K HN 0.330 nan 8.250 nan 0.000 0.439 231 I N 0.957 121.438 120.570 -0.148 0.000 2.127 231 I HA -0.318 3.824 4.170 -0.048 0.000 0.241 231 I C 2.458 178.392 176.117 -0.305 0.000 1.075 231 I CA 1.234 62.465 61.300 -0.115 0.000 1.334 231 I CB -0.318 37.680 38.000 -0.003 0.000 1.040 231 I HN 0.088 nan 8.210 nan 0.000 0.405 232 I N 0.632 120.799 120.570 -0.672 0.000 2.127 232 I HA -0.333 3.808 4.170 -0.048 0.000 0.241 232 I C 2.685 178.545 176.117 -0.429 0.000 1.075 232 I CA 1.766 62.458 61.300 -1.013 0.000 1.334 232 I CB -0.520 36.743 38.000 -1.229 0.000 1.040 232 I HN 0.331 nan 8.210 nan 0.000 0.405 233 E N 1.466 121.343 120.200 -0.538 0.000 2.085 233 E HA -0.252 4.069 4.350 -0.048 0.000 0.194 233 E C 1.848 178.459 176.600 0.019 0.000 0.994 233 E CA 1.750 58.010 56.400 -0.234 0.000 0.801 233 E CB -0.103 29.451 29.700 -0.244 0.000 0.743 233 E HN 0.553 nan 8.360 nan 0.000 0.453 234 N N -0.308 118.389 118.700 -0.004 0.000 2.270 234 N HA -0.104 4.608 4.740 -0.048 0.000 0.181 234 N C 1.758 177.357 175.510 0.149 0.000 1.016 234 N CA 0.577 53.670 53.050 0.072 0.000 0.870 234 N CB -0.045 38.472 38.487 0.050 0.000 0.979 234 N HN 0.178 nan 8.380 nan 0.000 0.431 235 A N 1.843 124.782 122.820 0.199 0.000 1.874 235 A HA -0.093 4.198 4.320 -0.048 0.000 0.214 235 A C 1.912 179.743 177.584 0.412 0.000 1.189 235 A CA 0.984 53.220 52.037 0.332 0.000 0.615 235 A CB -0.272 19.061 19.000 0.554 0.000 0.830 235 A HN 0.216 nan 8.150 nan 0.000 0.443 236 E N -0.009 120.484 120.200 0.488 0.000 2.204 236 E HA -0.165 4.156 4.350 -0.048 0.000 0.194 236 E C 1.525 178.388 176.600 0.439 0.000 0.989 236 E CA 1.092 57.862 56.400 0.617 0.000 0.824 236 E CB -0.243 29.875 29.700 0.696 0.000 0.756 236 E HN 0.555 nan 8.360 nan 0.000 0.477 237 N N 1.167 120.041 118.700 0.290 0.000 2.171 237 N HA -0.138 4.574 4.740 -0.048 0.000 0.184 237 N C 1.664 177.288 175.510 0.191 0.000 1.021 237 N CA 0.838 54.005 53.050 0.194 0.000 0.854 237 N CB -0.012 38.565 38.487 0.150 0.000 0.994 237 N HN 0.220 nan 8.380 nan 0.000 0.426 238 E N -0.814 119.517 120.200 0.218 0.000 2.106 238 E HA -0.225 4.096 4.350 -0.048 0.000 0.192 238 E C 1.570 178.320 176.600 0.250 0.000 0.984 238 E CA 0.723 57.240 56.400 0.195 0.000 0.806 238 E CB -0.099 29.711 29.700 0.183 0.000 0.750 238 E HN 0.406 nan 8.360 nan 0.000 0.458 239 Y N 1.630 122.044 120.300 0.189 0.000 2.133 239 Y HA -0.236 4.285 4.550 -0.048 0.000 0.287 239 Y C 2.372 178.397 175.900 0.209 0.000 1.134 239 Y CA 2.293 60.515 58.100 0.203 0.000 1.133 239 Y CB -0.779 37.856 38.460 0.291 0.000 0.987 239 Y HN 0.088 nan 8.280 nan 0.000 0.502 240 Q N -0.582 119.297 119.800 0.131 0.000 2.096 240 Q HA -0.187 4.124 4.340 -0.048 0.000 0.204 240 Q C 2.023 178.016 176.000 -0.012 0.000 0.982 240 Q CA 2.795 58.593 55.803 -0.008 0.000 0.850 240 Q CB -0.339 28.424 28.738 0.043 0.000 0.901 240 Q HN 0.488 nan 8.270 nan 0.000 0.422 241 T N 0.486 115.066 114.554 0.044 0.000 2.684 241 T HA -0.183 4.139 4.350 -0.048 0.000 0.267 241 T C 1.776 176.496 174.700 0.034 0.000 1.036 241 T CA 1.410 63.532 62.100 0.037 0.000 1.148 241 T CB -0.537 68.366 68.868 0.058 0.000 0.863 241 T HN 0.518 nan 8.240 nan 0.000 0.436 242 A N 0.827 123.674 122.820 0.046 0.000 1.933 242 A HA 0.000 4.292 4.320 -0.048 0.000 0.218 242 A C 2.284 179.880 177.584 0.020 0.000 1.175 242 A CA 1.139 53.203 52.037 0.045 0.000 0.628 242 A CB -0.716 18.332 19.000 0.081 0.000 0.814 242 A HN 0.541 nan 8.150 nan 0.000 0.444 243 I N -1.057 119.496 120.570 -0.028 0.000 2.353 243 I HA -0.165 3.977 4.170 -0.048 0.000 0.248 243 I C 2.768 178.972 176.117 0.146 0.000 1.119 243 I CA 1.349 62.654 61.300 0.008 0.000 1.417 243 I CB -0.154 37.785 38.000 -0.101 0.000 1.078 243 I HN 0.392 nan 8.210 nan 0.000 0.421 244 S N 0.434 116.177 115.700 0.072 0.000 2.383 244 S HA -0.176 4.265 4.470 -0.048 0.000 0.227 244 S C 1.847 176.501 174.600 0.090 0.000 1.026 244 S CA 1.391 59.627 58.200 0.061 0.000 0.981 244 S CB -0.124 63.070 63.200 -0.009 0.000 0.818 244 S HN 0.426 nan 8.310 nan 0.000 0.472 245 E N 0.644 120.883 120.200 0.064 0.000 2.107 245 E HA -0.056 4.265 4.350 -0.048 0.000 0.191 245 E C 1.876 178.512 176.600 0.059 0.000 0.982 245 E CA 0.876 57.308 56.400 0.053 0.000 0.809 245 E CB -0.179 29.544 29.700 0.037 0.000 0.756 245 E HN 0.415 nan 8.360 nan 0.000 0.459 246 N N 0.411 119.145 118.700 0.056 0.000 2.166 246 N HA -0.154 4.558 4.740 -0.048 0.000 0.186 246 N C 1.504 177.013 175.510 -0.002 0.000 1.019 246 N CA 1.004 54.061 53.050 0.011 0.000 0.856 246 N CB -0.367 38.105 38.487 -0.025 0.000 0.993 246 N HN 0.229 nan 8.380 nan 0.000 0.426 247 Y N 1.067 121.350 120.300 -0.029 0.000 2.181 247 Y HA -0.219 4.303 4.550 -0.048 0.000 0.288 247 Y C 2.638 178.516 175.900 -0.036 0.000 1.146 247 Y CA 1.502 59.578 58.100 -0.040 0.000 1.164 247 Y CB -0.214 38.214 38.460 -0.053 0.000 0.982 247 Y HN 0.066 nan 8.280 nan 0.000 0.515 248 Q N -0.208 119.676 119.800 0.139 0.000 2.061 248 Q HA -0.158 4.153 4.340 -0.048 0.000 0.204 248 Q C 2.112 178.140 176.000 0.047 0.000 0.984 248 Q CA 2.585 58.431 55.803 0.072 0.000 0.846 248 Q CB -0.592 28.175 28.738 0.049 0.000 0.902 248 Q HN 0.369 nan 8.270 nan 0.000 0.421 249 T N 0.148 114.724 114.554 0.037 0.000 2.812 249 T HA -0.079 4.242 4.350 -0.048 0.000 0.264 249 T C 1.771 176.488 174.700 0.028 0.000 1.042 249 T CA 1.498 63.614 62.100 0.027 0.000 1.140 249 T CB -0.195 68.684 68.868 0.018 0.000 0.870 249 T HN 0.280 nan 8.240 nan 0.000 0.445 250 M N 1.020 120.623 119.600 0.006 0.000 2.149 250 M HA -0.119 4.332 4.480 -0.048 0.000 0.261 250 M C 2.683 179.014 176.300 0.052 0.000 1.064 250 M CA 1.242 56.545 55.300 0.006 0.000 1.102 250 M CB -0.431 32.122 32.600 -0.077 0.000 1.369 250 M HN 0.198 nan 8.290 nan 0.000 0.408 251 S N 0.133 115.852 115.700 0.031 0.000 2.355 251 S HA -0.137 4.304 4.470 -0.048 0.000 0.222 251 S C 1.383 176.038 174.600 0.091 0.000 1.031 251 S CA 1.427 59.648 58.200 0.035 0.000 0.993 251 S CB -0.176 63.035 63.200 0.018 0.000 0.859 251 S HN 0.415 nan 8.310 nan 0.000 0.453 252 D N -0.319 120.122 120.400 0.069 0.000 2.305 252 D HA 0.114 4.726 4.640 -0.048 0.000 0.206 252 D C 1.456 177.795 176.300 0.064 0.000 0.974 252 D CA 0.836 54.874 54.000 0.065 0.000 0.871 252 D CB 0.048 40.873 40.800 0.041 0.000 0.947 252 D HN 0.404 nan 8.370 nan 0.000 0.516 253 T N -0.597 113.995 114.554 0.065 0.000 3.272 253 T HA 0.010 4.332 4.350 -0.048 0.000 0.247 253 T C 1.981 176.714 174.700 0.056 0.000 0.990 253 T CA 0.609 62.738 62.100 0.048 0.000 1.213 253 T CB -0.205 68.681 68.868 0.031 0.000 1.124 253 T HN -0.044 nan 8.240 nan 0.000 0.401 254 T N 2.731 117.324 114.554 0.066 0.000 2.622 254 T HA -0.076 4.245 4.350 -0.048 0.000 0.266 254 T C 1.626 176.389 174.700 0.105 0.000 1.047 254 T CA 1.314 63.455 62.100 0.068 0.000 1.159 254 T CB -0.650 68.255 68.868 0.062 0.000 0.863 254 T HN 0.204 nan 8.240 nan 0.000 0.422 255 F N 2.418 122.360 119.950 -0.013 0.000 2.120 255 F HA -0.104 4.396 4.527 -0.045 0.000 0.300 255 F C 2.165 177.961 175.800 -0.006 0.000 1.095 255 F CA 1.304 59.299 58.000 -0.009 0.000 1.249 255 F CB -0.293 38.702 39.000 -0.008 0.000 0.995 255 F HN 0.019 nan 8.300 nan 0.000 0.480 256 K N -0.289 120.122 120.400 0.018 0.000 2.211 256 K HA -0.017 4.275 4.320 -0.048 0.000 0.203 256 K C 2.006 178.542 176.600 -0.106 0.000 1.050 256 K CA 0.922 57.160 56.287 -0.081 0.000 0.945 256 K CB -0.386 32.122 32.500 0.013 0.000 0.732 256 K HN 0.316 nan 8.250 nan 0.000 0.451 257 A N 0.854 123.635 122.820 -0.066 0.000 2.208 257 A HA 0.058 4.350 4.320 -0.048 0.000 0.209 257 A C 1.801 179.335 177.584 -0.085 0.000 1.161 257 A CA 0.516 52.518 52.037 -0.058 0.000 0.782 257 A CB -0.200 18.785 19.000 -0.025 0.000 0.816 257 A HN 0.088 nan 8.150 nan 0.000 0.477 258 L N -1.463 119.675 121.223 -0.142 0.000 2.117 258 L HA 0.194 4.505 4.340 -0.048 0.000 0.200 258 L C 1.439 178.209 176.870 -0.167 0.000 1.110 258 L CA 0.489 55.241 54.840 -0.146 0.000 0.774 258 L CB -0.095 41.864 42.059 -0.168 0.000 0.934 258 L HN 0.309 nan 8.230 nan 0.000 0.456 259 R N 0.146 120.487 120.500 -0.266 0.000 2.534 259 R HA 0.388 4.699 4.340 -0.048 0.000 0.301 259 R C -0.624 175.546 176.300 -0.217 0.000 0.961 259 R CA -0.640 55.336 56.100 -0.207 0.000 0.871 259 R CB 1.594 31.780 30.300 -0.190 0.000 1.170 259 R HN 0.106 nan 8.270 nan 0.000 0.446 260 R N 1.553 121.974 120.500 -0.132 0.000 2.801 260 R HA -0.028 4.283 4.340 -0.048 0.000 0.273 260 R C 0.980 177.228 176.300 -0.087 0.000 1.080 260 R CA 0.026 56.066 56.100 -0.101 0.000 1.197 260 R CB 0.536 30.796 30.300 -0.068 0.000 1.109 260 R HN 0.656 nan 8.270 nan 0.000 0.535 261 Q N 0.388 120.155 119.800 -0.054 0.000 2.212 261 Q HA 0.103 4.415 4.340 -0.048 0.000 0.199 261 Q C -0.197 175.795 176.000 -0.015 0.000 0.950 261 Q CA 0.882 56.671 55.803 -0.024 0.000 0.863 261 Q CB 0.467 29.205 28.738 0.001 0.000 0.944 261 Q HN 0.427 nan 8.270 nan 0.000 0.465 262 L N 0.647 121.857 121.223 -0.022 0.000 2.393 262 L HA 0.520 4.831 4.340 -0.048 0.000 0.260 262 L C -2.362 174.488 176.870 -0.034 0.000 1.002 262 L CA -2.634 52.194 54.840 -0.020 0.000 0.818 262 L CB 2.195 44.246 42.059 -0.014 0.000 1.369 262 L HN -0.014 nan 8.230 nan 0.000 0.412 263 P HA -0.063 nan 4.420 nan 0.000 0.270 263 P C 0.855 178.122 177.300 -0.055 0.000 1.221 263 P CA -0.289 62.776 63.100 -0.059 0.000 0.788 263 P CB 0.485 32.138 31.700 -0.079 0.000 0.904 264 V N -0.746 119.132 119.914 -0.061 0.000 2.594 264 V HA -0.203 3.888 4.120 -0.048 0.000 0.253 264 V C 1.628 177.691 176.094 -0.053 0.000 1.069 264 V CA 2.359 64.627 62.300 -0.054 0.000 1.082 264 V CB -2.337 29.452 31.823 -0.057 0.000 0.680 264 V HN 0.664 nan 8.190 nan 0.000 0.469 265 T N -2.958 111.558 114.554 -0.064 0.000 3.155 265 T HA -0.007 4.314 4.350 -0.048 0.000 0.264 265 T C 1.243 175.915 174.700 -0.047 0.000 1.160 265 T CA 0.659 62.723 62.100 -0.061 0.000 1.075 265 T CB -0.303 68.519 68.868 -0.078 0.000 0.921 265 T HN 0.513 nan 8.240 nan 0.000 0.533 266 R N 0.310 120.785 120.500 -0.042 0.000 3.954 266 R HA -0.129 4.182 4.340 -0.048 0.000 0.422 266 R C 0.301 176.585 176.300 -0.026 0.000 1.091 266 R CA 1.575 57.656 56.100 -0.031 0.000 1.168 266 R CB -3.256 27.029 30.300 -0.025 0.000 1.752 266 R HN 0.845 nan 8.270 nan 0.000 0.547 267 T N -3.319 111.215 114.554 -0.034 0.000 2.864 267 T HA 0.613 4.934 4.350 -0.048 0.000 0.299 267 T C -0.002 174.679 174.700 -0.032 0.000 1.166 267 T CA -1.145 60.939 62.100 -0.026 0.000 1.007 267 T CB 2.647 71.500 68.868 -0.026 0.000 1.219 267 T HN 0.054 nan 8.240 nan 0.000 0.506 268 K N 0.861 121.254 120.400 -0.012 0.000 2.336 268 K HA 0.278 4.569 4.320 -0.048 0.000 0.262 268 K C 0.283 176.853 176.600 -0.050 0.000 0.992 268 K CA -0.327 55.959 56.287 -0.003 0.000 0.927 268 K CB 0.331 32.857 32.500 0.044 0.000 0.956 268 K HN 0.478 nan 8.250 nan 0.000 0.495 269 I N 1.691 122.197 120.570 -0.105 0.000 2.710 269 I HA -0.121 4.020 4.170 -0.048 0.000 0.286 269 I C 0.729 176.671 176.117 -0.291 0.000 1.181 269 I CA 0.337 61.442 61.300 -0.326 0.000 1.430 269 I CB 0.237 37.808 38.000 -0.715 0.000 1.367 269 I HN 0.528 nan 8.210 nan 0.000 0.577 270 D N 6.365 126.594 120.400 -0.284 0.000 2.500 270 D HA 0.058 4.670 4.640 -0.048 0.000 0.219 270 D C 0.610 176.815 176.300 -0.157 0.000 1.137 270 D CA -0.346 53.578 54.000 -0.128 0.000 0.946 270 D CB 0.286 41.035 40.800 -0.085 0.000 1.022 270 D HN 0.381 nan 8.370 nan 0.000 0.518 271 W N 2.434 123.737 121.300 0.004 0.000 2.364 271 W HA -0.125 4.524 4.660 -0.019 0.000 0.281 271 W C 1.878 178.406 176.519 0.015 0.000 1.219 271 W CA 0.341 57.691 57.345 0.009 0.000 1.220 271 W CB -0.310 29.155 29.460 0.008 0.000 1.127 271 W HN 0.399 nan 8.180 nan 0.000 0.556 272 N N 0.225 119.035 118.700 0.182 0.000 2.142 272 N HA -0.175 4.536 4.740 -0.048 0.000 0.186 272 N C 1.704 177.260 175.510 0.078 0.000 1.023 272 N CA 1.550 54.672 53.050 0.119 0.000 0.852 272 N CB -0.335 38.203 38.487 0.084 0.000 0.998 272 N HN 0.055 nan 8.380 nan 0.000 0.424 273 K N 0.671 121.091 120.400 0.033 0.000 2.148 273 K HA 0.000 4.291 4.320 -0.048 0.000 0.204 273 K C 1.694 178.299 176.600 0.008 0.000 1.050 273 K CA 0.826 57.117 56.287 0.006 0.000 0.942 273 K CB 0.008 32.486 32.500 -0.036 0.000 0.724 273 K HN 0.169 nan 8.250 nan 0.000 0.446 274 I N 0.895 121.454 120.570 -0.017 0.000 2.315 274 I HA -0.247 3.894 4.170 -0.048 0.000 0.248 274 I C 1.860 178.050 176.117 0.122 0.000 1.117 274 I CA 1.026 62.319 61.300 -0.011 0.000 1.404 274 I CB -0.032 37.900 38.000 -0.113 0.000 1.071 274 I HN 0.190 nan 8.210 nan 0.000 0.419 275 L N 0.256 121.571 121.223 0.152 0.000 2.492 275 L HA -0.041 4.270 4.340 -0.048 0.000 0.223 275 L C 2.327 179.273 176.870 0.127 0.000 1.132 275 L CA 0.555 55.490 54.840 0.159 0.000 0.850 275 L CB -0.339 41.814 42.059 0.157 0.000 0.966 275 L HN 0.275 nan 8.230 nan 0.000 0.454 276 S N -1.216 114.555 115.700 0.118 0.000 2.660 276 S HA -0.081 4.360 4.470 -0.048 0.000 0.228 276 S C 0.247 174.929 174.600 0.136 0.000 0.966 276 S CA -0.092 58.166 58.200 0.097 0.000 0.940 276 S CB -0.462 62.783 63.200 0.075 0.000 0.773 276 S HN 0.438 nan 8.310 nan 0.000 0.535 277 Y N 0.000 120.309 120.300 0.015 0.000 2.660 277 Y HA 0.000 4.531 4.550 -0.032 0.000 0.201 277 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 277 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 277 Y HN 0.000 nan 8.280 nan 0.000 0.758