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 1kz8_1_F DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EQGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XVKKLDVLSN DLVINVLKSS FATCVLVTEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR NVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHA 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.538 175.510 0.047 0.000 1.280 9 N CA 0.000 53.075 53.050 0.041 0.000 0.885 9 N CB 0.000 38.515 38.487 0.046 0.000 1.341 10 I N -1.451 119.147 120.570 0.047 0.000 2.233 10 I HA 0.188 4.358 4.170 -0.000 0.000 0.243 10 I C 0.104 176.269 176.117 0.080 0.000 1.093 10 I CA 0.622 61.954 61.300 0.054 0.000 1.380 10 I CB -0.270 37.759 38.000 0.047 0.000 1.067 10 I HN 0.208 nan 8.210 nan 0.000 0.413 11 V N 2.846 122.820 119.914 0.101 0.000 2.350 11 V HA 0.316 4.436 4.120 -0.000 0.000 0.285 11 V C 0.205 176.424 176.094 0.209 0.000 1.014 11 V CA -0.516 61.879 62.300 0.160 0.000 0.831 11 V CB 0.857 32.799 31.823 0.198 0.000 1.000 11 V HN 0.481 nan 8.190 nan 0.000 0.433 12 T N 2.036 116.704 114.554 0.189 0.000 2.899 12 T HA 0.382 4.732 4.350 -0.000 0.000 0.284 12 T C 0.987 175.811 174.700 0.207 0.000 1.004 12 T CA -0.498 61.718 62.100 0.193 0.000 1.043 12 T CB 1.485 70.427 68.868 0.123 0.000 1.013 12 T HN 0.303 nan 8.240 nan 0.000 0.518 13 L N 1.879 123.156 121.223 0.090 0.000 2.083 13 L HA 0.013 4.353 4.340 -0.000 0.000 0.209 13 L C 2.524 179.344 176.870 -0.082 0.000 1.083 13 L CA 2.044 56.710 54.840 -0.290 0.000 0.752 13 L CB -1.659 39.997 42.059 -0.672 0.000 0.899 13 L HN 0.976 nan 8.230 nan 0.000 0.433 14 T N -0.514 114.039 114.554 -0.002 0.000 2.684 14 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 14 T C 2.003 176.723 174.700 0.035 0.000 1.036 14 T CA 1.852 63.956 62.100 0.007 0.000 1.148 14 T CB -0.254 68.628 68.868 0.023 0.000 0.863 14 T HN 0.351 nan 8.240 nan 0.000 0.436 15 R N -0.121 120.425 120.500 0.076 0.000 2.073 15 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 15 R C 2.212 178.575 176.300 0.106 0.000 1.134 15 R CA 1.288 57.437 56.100 0.082 0.000 0.952 15 R CB -0.519 29.841 30.300 0.100 0.000 0.850 15 R HN 0.405 nan 8.270 nan 0.000 0.433 16 F N 1.006 120.976 119.950 0.033 0.000 2.069 16 F HA -0.253 4.273 4.527 -0.000 0.000 0.298 16 F C 2.046 177.846 175.800 -0.001 0.000 1.113 16 F CA 2.047 60.083 58.000 0.060 0.000 1.214 16 F CB -0.432 38.672 39.000 0.172 0.000 0.978 16 F HN -0.028 nan 8.300 nan 0.000 0.474 17 V N -0.994 118.977 119.914 0.095 0.000 2.427 17 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 17 V C 2.228 178.261 176.094 -0.102 0.000 1.051 17 V CA 1.861 64.136 62.300 -0.040 0.000 1.048 17 V CB -1.104 30.698 31.823 -0.034 0.000 0.666 17 V HN 0.534 nan 8.190 nan 0.000 0.456 18 M N 1.125 120.686 119.600 -0.064 0.000 2.117 18 M HA -0.103 4.377 4.480 -0.000 0.000 0.262 18 M C 2.063 178.313 176.300 -0.082 0.000 1.065 18 M CA 2.076 57.340 55.300 -0.060 0.000 1.114 18 M CB -0.712 31.870 32.600 -0.031 0.000 1.361 18 M HN 0.505 nan 8.290 nan 0.000 0.408 19 E N -0.820 119.316 120.200 -0.106 0.000 2.072 19 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 19 E C 2.108 178.604 176.600 -0.174 0.000 0.985 19 E CA 1.146 57.472 56.400 -0.123 0.000 0.801 19 E CB -0.130 29.500 29.700 -0.117 0.000 0.750 19 E HN 0.540 nan 8.360 nan 0.000 0.452 20 Q N -0.297 119.331 119.800 -0.287 0.000 2.124 20 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 20 Q C 2.298 178.211 176.000 -0.145 0.000 0.977 20 Q CA 1.515 57.154 55.803 -0.274 0.000 0.850 20 Q CB -0.543 27.954 28.738 -0.402 0.000 0.901 20 Q HN 0.368 nan 8.270 nan 0.000 0.429 21 G N 0.861 109.591 108.800 -0.117 0.000 2.402 21 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 21 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 21 G C 1.580 176.449 174.900 -0.051 0.000 1.162 21 G CA 0.499 45.558 45.100 -0.069 0.000 0.777 21 G HN 0.274 nan 8.290 nan 0.000 0.539 22 R N 0.384 120.850 120.500 -0.056 0.000 2.081 22 R HA 0.002 4.342 4.340 -0.000 0.000 0.235 22 R C 2.620 178.897 176.300 -0.039 0.000 1.131 22 R CA 1.384 57.460 56.100 -0.041 0.000 0.960 22 R CB -0.237 30.039 30.300 -0.040 0.000 0.856 22 R HN 0.271 nan 8.270 nan 0.000 0.436 23 K N 0.263 120.631 120.400 -0.053 0.000 2.097 23 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 23 K C 1.923 178.505 176.600 -0.030 0.000 1.049 23 K CA 1.333 57.593 56.287 -0.044 0.000 0.933 23 K CB -0.039 32.426 32.500 -0.058 0.000 0.717 23 K HN 0.151 nan 8.250 nan 0.000 0.442 24 A N 0.832 123.634 122.820 -0.031 0.000 2.235 24 A HA -0.010 4.310 4.320 -0.000 0.000 0.208 24 A C 0.279 177.861 177.584 -0.004 0.000 1.172 24 A CA 0.194 52.224 52.037 -0.013 0.000 0.786 24 A CB -0.248 18.747 19.000 -0.009 0.000 0.804 24 A HN 0.331 nan 8.150 nan 0.000 0.479 25 R N -1.485 119.010 120.500 -0.009 0.000 3.525 25 R HA -0.160 4.180 4.340 -0.000 0.000 0.276 25 R C 0.717 177.020 176.300 0.005 0.000 1.116 25 R CA 0.193 56.291 56.100 -0.003 0.000 0.745 25 R CB -2.380 27.920 30.300 0.000 0.000 1.185 25 R HN 0.637 nan 8.270 nan 0.000 0.454 26 G N -0.204 108.599 108.800 0.005 0.000 2.636 26 G HA2 0.171 4.131 3.960 -0.000 0.000 0.246 26 G HA3 0.171 4.131 3.960 -0.000 0.000 0.246 26 G C 1.204 176.114 174.900 0.017 0.000 1.216 26 G CA 0.155 45.267 45.100 0.021 0.000 0.854 26 G HN 0.285 nan 8.290 nan 0.000 0.572 27 T N -2.837 111.735 114.554 0.031 0.000 3.085 27 T HA 0.309 4.659 4.350 -0.000 0.000 0.263 27 T C 1.758 176.467 174.700 0.016 0.000 1.127 27 T CA 1.069 63.182 62.100 0.021 0.000 1.103 27 T CB 0.147 69.032 68.868 0.029 0.000 0.921 27 T HN 2.040 nan 8.240 nan 0.000 0.510 28 G N 0.857 109.668 108.800 0.018 0.000 2.231 28 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.206 28 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.206 28 G C 0.639 175.548 174.900 0.016 0.000 0.996 28 G CA 0.475 45.578 45.100 0.004 0.000 0.645 28 G HN 0.531 nan 8.290 nan 0.000 0.498 29 E N -0.158 120.076 120.200 0.057 0.000 2.028 29 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 29 E C 2.416 179.038 176.600 0.036 0.000 0.988 29 E CA 1.423 57.883 56.400 0.100 0.000 0.799 29 E CB -0.161 29.656 29.700 0.196 0.000 0.755 29 E HN 0.579 nan 8.360 nan 0.000 0.447 30 M N 0.107 119.694 119.600 -0.021 0.000 2.229 30 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 30 M C 1.988 178.174 176.300 -0.190 0.000 1.063 30 M CA 1.455 56.579 55.300 -0.293 0.000 1.114 30 M CB 0.040 32.416 32.600 -0.374 0.000 1.387 30 M HN 0.089 nan 8.290 nan 0.000 0.420 31 T N 0.070 114.563 114.554 -0.102 0.000 2.684 31 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 31 T C 1.589 176.236 174.700 -0.088 0.000 1.036 31 T CA 1.810 63.856 62.100 -0.090 0.000 1.148 31 T CB -0.236 68.596 68.868 -0.059 0.000 0.863 31 T HN 0.444 nan 8.240 nan 0.000 0.436 32 Q N 0.355 120.119 119.800 -0.061 0.000 2.124 32 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 32 Q C 2.104 178.061 176.000 -0.073 0.000 0.977 32 Q CA 0.962 56.739 55.803 -0.044 0.000 0.850 32 Q CB -0.531 28.208 28.738 0.002 0.000 0.901 32 Q HN 0.391 nan 8.270 nan 0.000 0.429 33 L N -0.232 120.928 121.223 -0.106 0.000 2.012 33 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 33 L C 1.831 178.577 176.870 -0.207 0.000 1.073 33 L CA 1.796 56.544 54.840 -0.153 0.000 0.748 33 L CB -0.728 41.198 42.059 -0.221 0.000 0.891 33 L HN 0.373 nan 8.230 nan 0.000 0.431 34 L N -0.581 120.509 121.223 -0.222 0.000 2.056 34 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 34 L C 2.263 178.996 176.870 -0.228 0.000 1.078 34 L CA 1.750 56.438 54.840 -0.253 0.000 0.749 34 L CB -0.741 41.192 42.059 -0.210 0.000 0.901 34 L HN 0.437 nan 8.230 nan 0.000 0.433 35 N N -0.675 117.930 118.700 -0.158 0.000 2.120 35 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 35 N C 1.922 177.363 175.510 -0.115 0.000 1.024 35 N CA 1.392 54.371 53.050 -0.118 0.000 0.852 35 N CB -0.038 38.406 38.487 -0.072 0.000 1.003 35 N HN 0.187 nan 8.380 nan 0.000 0.424 36 S N 0.965 116.594 115.700 -0.119 0.000 2.368 36 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 36 S C 1.877 176.380 174.600 -0.162 0.000 1.030 36 S CA 0.617 58.749 58.200 -0.114 0.000 0.999 36 S CB -0.260 62.879 63.200 -0.102 0.000 0.844 36 S HN 0.201 nan 8.310 nan 0.000 0.459 37 L N 1.357 122.434 121.223 -0.244 0.000 2.046 37 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 37 L C 2.314 179.024 176.870 -0.266 0.000 1.077 37 L CA 1.513 56.154 54.840 -0.332 0.000 0.747 37 L CB -0.791 40.942 42.059 -0.544 0.000 0.896 37 L HN 0.340 nan 8.230 nan 0.000 0.432 38 C N -1.367 117.786 119.300 -0.246 0.000 2.413 38 C HA -0.173 4.287 4.460 -0.000 0.000 0.276 38 C C 2.661 177.686 174.990 0.059 0.000 1.248 38 C CA 1.437 60.365 59.018 -0.151 0.000 1.742 38 C CB -1.253 26.403 27.740 -0.139 0.000 2.017 38 C HN 0.593 nan 8.230 nan 0.000 0.481 39 T N 1.088 115.643 114.554 0.001 0.000 2.746 39 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 39 T C 2.106 176.811 174.700 0.009 0.000 1.039 39 T CA 1.735 63.846 62.100 0.018 0.000 1.142 39 T CB -0.428 68.431 68.868 -0.015 0.000 0.866 39 T HN 0.652 nan 8.240 nan 0.000 0.444 40 A N 0.893 123.690 122.820 -0.038 0.000 1.902 40 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 40 A C 2.588 180.182 177.584 0.017 0.000 1.181 40 A CA 1.402 53.412 52.037 -0.045 0.000 0.623 40 A CB -1.038 17.892 19.000 -0.116 0.000 0.818 40 A HN 0.354 nan 8.150 nan 0.000 0.443 41 V N 0.260 120.214 119.914 0.068 0.000 2.343 41 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 41 V C 2.455 178.697 176.094 0.246 0.000 1.051 41 V CA 2.415 64.845 62.300 0.217 0.000 1.036 41 V CB -0.696 31.271 31.823 0.240 0.000 0.654 41 V HN 0.572 nan 8.190 nan 0.000 0.451 42 K N 0.368 120.895 120.400 0.211 0.000 2.057 42 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 42 K C 2.317 178.926 176.600 0.016 0.000 1.049 42 K CA 1.481 57.821 56.287 0.089 0.000 0.931 42 K CB -0.447 32.068 32.500 0.026 0.000 0.714 42 K HN 0.470 nan 8.250 nan 0.000 0.440 43 A N 1.524 124.348 122.820 0.006 0.000 1.933 43 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 43 A C 2.139 179.687 177.584 -0.061 0.000 1.175 43 A CA 1.283 53.304 52.037 -0.027 0.000 0.628 43 A CB -0.581 18.403 19.000 -0.026 0.000 0.814 43 A HN 0.171 nan 8.150 nan 0.000 0.444 44 I N -0.985 119.541 120.570 -0.072 0.000 2.179 44 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 44 I C 2.849 178.755 176.117 -0.352 0.000 1.088 44 I CA 1.486 62.678 61.300 -0.180 0.000 1.357 44 I CB -0.347 37.562 38.000 -0.151 0.000 1.051 44 I HN 0.405 nan 8.210 nan 0.000 0.409 45 S N 0.242 115.746 115.700 -0.326 0.000 2.365 45 S HA -0.228 4.242 4.470 -0.000 0.000 0.225 45 S C 2.086 176.585 174.600 -0.168 0.000 1.039 45 S CA 2.443 60.461 58.200 -0.303 0.000 1.033 45 S CB -0.396 62.825 63.200 0.035 0.000 0.887 45 S HN 0.442 nan 8.310 nan 0.000 0.447 46 T N 1.834 116.328 114.554 -0.101 0.000 2.788 46 T HA 0.005 4.355 4.350 -0.000 0.000 0.268 46 T C 2.022 176.679 174.700 -0.071 0.000 1.044 46 T CA 1.328 63.387 62.100 -0.067 0.000 1.139 46 T CB -0.626 68.214 68.868 -0.046 0.000 0.867 46 T HN 0.533 nan 8.240 nan 0.000 0.454 47 A N 0.838 123.603 122.820 -0.092 0.000 1.929 47 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 47 A C 2.564 180.099 177.584 -0.082 0.000 1.176 47 A CA 0.967 52.961 52.037 -0.072 0.000 0.628 47 A CB -0.851 18.105 19.000 -0.072 0.000 0.816 47 A HN 0.351 nan 8.150 nan 0.000 0.444 48 V N -0.115 119.708 119.914 -0.151 0.000 2.343 48 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 48 V C 2.483 178.539 176.094 -0.063 0.000 1.051 48 V CA 2.196 64.414 62.300 -0.137 0.000 1.036 48 V CB -0.735 30.918 31.823 -0.284 0.000 0.654 48 V HN 0.447 nan 8.190 nan 0.000 0.451 49 R N -0.044 120.421 120.500 -0.058 0.000 2.323 49 R HA 0.080 4.419 4.340 -0.000 0.000 0.198 49 R C 0.795 177.088 176.300 -0.012 0.000 0.988 49 R CA 0.077 56.164 56.100 -0.022 0.000 1.041 49 R CB -0.232 30.057 30.300 -0.018 0.000 0.926 49 R HN 0.262 nan 8.270 nan 0.000 0.476 50 K N -1.648 118.745 120.400 -0.012 0.000 3.230 50 K HA -0.176 4.144 4.320 -0.000 0.000 0.285 50 K C -0.571 176.037 176.600 0.015 0.000 1.196 50 K CA 0.965 57.256 56.287 0.008 0.000 0.838 50 K CB -2.538 29.970 32.500 0.014 0.000 1.262 50 K HN 0.334 nan 8.250 nan 0.000 0.492 51 A N 0.306 123.130 122.820 0.006 0.000 2.522 51 A HA 0.453 4.773 4.320 -0.000 0.000 0.256 51 A C 1.524 179.133 177.584 0.041 0.000 1.086 51 A CA 1.257 53.303 52.037 0.016 0.000 0.763 51 A CB -0.065 18.937 19.000 0.003 0.000 1.024 51 A HN 1.169 nan 8.150 nan 0.000 0.502 52 G N 1.944 110.787 108.800 0.071 0.000 2.159 52 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.227 52 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.227 52 G C 0.851 175.840 174.900 0.149 0.000 0.986 52 G CA 0.281 45.466 45.100 0.142 0.000 0.651 52 G HN 1.049 nan 8.290 nan 0.000 0.523 53 I N 0.693 121.326 120.570 0.104 0.000 2.454 53 I HA 0.021 4.190 4.170 -0.000 0.000 0.254 53 I C 2.764 179.000 176.117 0.198 0.000 1.156 53 I CA 1.932 63.322 61.300 0.150 0.000 1.433 53 I CB -0.195 37.876 38.000 0.118 0.000 1.082 53 I HN 0.370 nan 8.210 nan 0.000 0.432 54 A N 0.019 122.885 122.820 0.077 0.000 1.978 54 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 54 A C 2.007 179.579 177.584 -0.020 0.000 1.170 54 A CA 1.549 53.592 52.037 0.011 0.000 0.636 54 A CB -0.976 17.954 19.000 -0.116 0.000 0.810 54 A HN 0.583 nan 8.150 nan 0.000 0.448 55 H N -0.664 118.455 119.070 0.082 0.000 2.521 55 H HA 0.065 4.621 4.556 -0.000 0.000 0.286 55 H C 1.526 176.874 175.328 0.032 0.000 1.034 55 H CA 1.142 57.219 56.048 0.048 0.000 1.278 55 H CB 0.001 29.778 29.762 0.024 0.000 1.386 55 H HN 0.452 nan 8.280 nan 0.000 0.567 56 L N -0.672 120.631 121.223 0.134 0.000 2.567 56 L HA -0.022 4.318 4.340 -0.000 0.000 0.225 56 L C 0.618 177.340 176.870 -0.247 0.000 1.119 56 L CA 0.363 55.178 54.840 -0.042 0.000 0.871 56 L CB 0.074 42.079 42.059 -0.089 0.000 1.036 56 L HN 0.137 nan 8.230 nan 0.000 0.459 57 Y N -0.211 120.089 120.300 0.000 0.000 2.681 57 Y HA 0.344 4.894 4.550 -0.000 0.000 0.267 57 Y C 1.428 177.317 175.900 -0.018 0.000 1.166 57 Y CA -0.029 58.064 58.100 -0.011 0.000 1.209 57 Y CB 0.676 39.124 38.460 -0.020 0.000 1.161 57 Y HN 0.158 nan 8.280 nan 0.000 0.534 58 G N 0.748 109.585 108.800 0.062 0.000 2.160 58 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.244 58 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.244 58 G C 1.126 176.037 174.900 0.018 0.000 1.022 58 G CA 0.559 45.682 45.100 0.037 0.000 0.741 58 G HN 0.579 nan 8.290 nan 0.000 0.508 59 I N -0.174 120.383 120.570 -0.022 0.000 2.264 59 I HA 0.068 4.238 4.170 -0.000 0.000 0.248 59 I C 2.315 178.408 176.117 -0.040 0.000 1.111 59 I CA 2.313 63.570 61.300 -0.072 0.000 1.382 59 I CB 0.058 37.938 38.000 -0.200 0.000 1.060 59 I HN 0.473 nan 8.210 nan 0.000 0.418 60 A N 0.351 123.171 122.820 -0.001 0.000 2.545 60 A HA 0.561 4.881 4.320 -0.000 0.000 0.277 60 A C 0.793 178.400 177.584 0.038 0.000 1.301 60 A CA 0.284 52.344 52.037 0.039 0.000 0.935 60 A CB -0.752 18.311 19.000 0.105 0.000 1.093 60 A HN 0.647 nan 8.150 nan 0.000 0.519 71 K N 1.532 121.925 120.400 -0.011 0.000 2.524 71 K HA 0.161 4.481 4.320 -0.000 0.000 0.279 71 K C 0.027 176.626 176.600 -0.002 0.000 0.993 71 K CA 0.017 56.301 56.287 -0.005 0.000 1.030 71 K CB 0.207 32.705 32.500 -0.004 0.000 0.891 71 K HN 0.472 nan 8.250 nan 0.000 0.488 72 K N 2.218 122.620 120.400 0.003 0.000 2.230 72 K HA -0.037 4.283 4.320 -0.000 0.000 0.253 72 K C 1.202 177.808 176.600 0.010 0.000 1.008 72 K CA -0.267 56.025 56.287 0.009 0.000 0.910 72 K CB 0.420 32.928 32.500 0.013 0.000 0.994 72 K HN 0.363 nan 8.250 nan 0.000 0.495 73 L N 2.297 123.527 121.223 0.012 0.000 2.083 73 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 73 L C 1.862 178.742 176.870 0.017 0.000 1.083 73 L CA 1.981 56.825 54.840 0.007 0.000 0.752 73 L CB -0.672 41.391 42.059 0.006 0.000 0.899 73 L HN 0.765 nan 8.230 nan 0.000 0.433 74 D N -1.399 119.018 120.400 0.029 0.000 2.117 74 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 74 D C 2.050 178.374 176.300 0.041 0.000 0.982 74 D CA 1.515 55.541 54.000 0.043 0.000 0.828 74 D CB -0.914 39.913 40.800 0.046 0.000 0.967 74 D HN 0.270 nan 8.370 nan 0.000 0.464 75 V N 0.823 120.754 119.914 0.028 0.000 2.343 75 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 75 V C 2.629 178.738 176.094 0.024 0.000 1.051 75 V CA 1.436 63.751 62.300 0.025 0.000 1.036 75 V CB -0.646 31.186 31.823 0.014 0.000 0.654 75 V HN 0.168 nan 8.190 nan 0.000 0.451 76 L N 0.183 121.414 121.223 0.014 0.000 2.046 76 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 76 L C 2.474 179.349 176.870 0.008 0.000 1.077 76 L CA 2.264 57.107 54.840 0.005 0.000 0.747 76 L CB -0.829 41.227 42.059 -0.006 0.000 0.896 76 L HN 0.267 nan 8.230 nan 0.000 0.432 77 S N 0.001 115.712 115.700 0.018 0.000 2.370 77 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 77 S C 1.825 176.458 174.600 0.056 0.000 1.033 77 S CA 1.538 59.755 58.200 0.029 0.000 1.011 77 S CB -0.686 62.546 63.200 0.053 0.000 0.852 77 S HN 0.645 nan 8.310 nan 0.000 0.457 78 N N 1.546 120.300 118.700 0.089 0.000 2.084 78 N HA -0.127 4.613 4.740 -0.000 0.000 0.190 78 N C 1.135 176.701 175.510 0.093 0.000 1.030 78 N CA 1.613 54.751 53.050 0.147 0.000 0.849 78 N CB -0.317 38.246 38.487 0.126 0.000 1.012 78 N HN 0.187 nan 8.380 nan 0.000 0.423 79 D N 0.104 120.532 120.400 0.046 0.000 2.123 79 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 79 D C 2.047 178.342 176.300 -0.008 0.000 0.992 79 D CA 0.677 54.689 54.000 0.020 0.000 0.833 79 D CB -0.360 40.444 40.800 0.007 0.000 0.954 79 D HN 0.330 nan 8.370 nan 0.000 0.455 80 L N 0.343 121.555 121.223 -0.019 0.000 1.989 80 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 80 L C 2.601 179.418 176.870 -0.089 0.000 1.071 80 L CA 0.821 55.633 54.840 -0.046 0.000 0.749 80 L CB -0.508 41.526 42.059 -0.041 0.000 0.890 80 L HN -0.046 nan 8.230 nan 0.000 0.431 81 V N 0.094 119.932 119.914 -0.127 0.000 2.295 81 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 81 V C 2.303 178.241 176.094 -0.259 0.000 1.049 81 V CA 1.987 64.109 62.300 -0.297 0.000 1.024 81 V CB -0.405 31.056 31.823 -0.604 0.000 0.648 81 V HN 0.310 nan 8.190 nan 0.000 0.447 82 I N 0.460 120.967 120.570 -0.105 0.000 2.179 82 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 82 I C 2.568 178.654 176.117 -0.052 0.000 1.088 82 I CA 1.988 63.280 61.300 -0.014 0.000 1.357 82 I CB -0.594 37.454 38.000 0.081 0.000 1.051 82 I HN 0.429 nan 8.210 nan 0.000 0.409 83 N N 1.059 119.728 118.700 -0.053 0.000 2.084 83 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 83 N C 1.906 177.368 175.510 -0.080 0.000 1.030 83 N CA 1.608 54.622 53.050 -0.059 0.000 0.849 83 N CB 0.136 38.594 38.487 -0.047 0.000 1.012 83 N HN 0.130 nan 8.380 nan 0.000 0.423 84 V N 1.891 121.750 119.914 -0.092 0.000 2.427 84 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 84 V C 2.505 178.532 176.094 -0.112 0.000 1.051 84 V CA 1.009 63.251 62.300 -0.097 0.000 1.048 84 V CB -0.405 31.357 31.823 -0.101 0.000 0.666 84 V HN 0.290 nan 8.190 nan 0.000 0.456 85 L N -0.631 120.511 121.223 -0.135 0.000 2.072 85 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 85 L C 2.632 179.446 176.870 -0.093 0.000 1.079 85 L CA 1.445 56.213 54.840 -0.121 0.000 0.752 85 L CB -0.677 41.304 42.059 -0.131 0.000 0.906 85 L HN 0.255 nan 8.230 nan 0.000 0.436 86 K N 0.222 120.561 120.400 -0.101 0.000 2.097 86 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 86 K C 2.205 178.653 176.600 -0.253 0.000 1.049 86 K CA 1.773 57.975 56.287 -0.141 0.000 0.933 86 K CB -0.198 32.228 32.500 -0.122 0.000 0.717 86 K HN 0.351 nan 8.250 nan 0.000 0.442 87 S N 0.548 116.127 115.700 -0.202 0.000 2.603 87 S HA -0.039 4.431 4.470 -0.000 0.000 0.220 87 S C 1.806 176.351 174.600 -0.092 0.000 0.967 87 S CA 0.918 58.983 58.200 -0.224 0.000 0.920 87 S CB -0.084 63.055 63.200 -0.102 0.000 0.773 87 S HN 0.259 nan 8.310 nan 0.000 0.529 88 S N 0.417 116.085 115.700 -0.054 0.000 2.461 88 S HA 0.147 4.617 4.470 -0.000 0.000 0.228 88 S C 0.757 175.504 174.600 0.246 0.000 1.005 88 S CA 0.228 58.472 58.200 0.073 0.000 0.942 88 S CB -1.168 62.038 63.200 0.010 0.000 0.776 88 S HN 0.578 nan 8.310 nan 0.000 0.514 89 F N -0.228 119.725 119.950 0.004 0.000 2.953 89 F HA -0.281 4.246 4.527 -0.000 0.000 0.292 89 F C 1.403 177.227 175.800 0.039 0.000 0.747 89 F CA 0.380 58.390 58.000 0.017 0.000 1.222 89 F CB -1.612 37.395 39.000 0.011 0.000 1.457 89 F HN 0.419 nan 8.300 nan 0.000 0.383 90 A N -0.911 122.013 122.820 0.174 0.000 2.390 90 A HA 0.428 4.748 4.320 -0.000 0.000 0.232 90 A C 1.041 178.760 177.584 0.225 0.000 1.233 90 A CA 0.895 53.054 52.037 0.204 0.000 0.907 90 A CB 0.059 19.154 19.000 0.157 0.000 0.967 90 A HN 0.374 nan 8.150 nan 0.000 0.512 91 T N -4.241 110.394 114.554 0.134 0.000 2.932 91 T HA 0.449 4.799 4.350 -0.000 0.000 0.289 91 T C 0.629 175.373 174.700 0.075 0.000 1.039 91 T CA -0.053 62.124 62.100 0.127 0.000 1.024 91 T CB 1.437 70.364 68.868 0.098 0.000 1.090 91 T HN 0.630 nan 8.240 nan 0.000 0.496 92 C N 0.027 119.368 119.300 0.068 0.000 3.480 92 C HA 0.653 5.113 4.460 -0.000 0.000 0.480 92 C C -0.011 175.002 174.990 0.038 0.000 1.410 92 C CA -0.404 58.637 59.018 0.038 0.000 2.172 92 C CB -0.645 27.108 27.740 0.021 0.000 3.162 92 C HN 0.660 nan 8.230 nan 0.000 0.635 93 V N 2.402 122.351 119.914 0.058 0.000 2.623 93 V HA 0.562 4.682 4.120 -0.000 0.000 0.304 93 V C -0.914 175.236 176.094 0.092 0.000 1.054 93 V CA -0.186 62.147 62.300 0.055 0.000 0.882 93 V CB 1.802 33.647 31.823 0.036 0.000 1.002 93 V HN 0.384 nan 8.190 nan 0.000 0.424 94 L N 4.719 125.996 121.223 0.090 0.000 2.346 94 L HA 0.762 5.102 4.340 -0.000 0.000 0.276 94 L C -0.784 176.104 176.870 0.030 0.000 1.006 94 L CA -0.932 53.995 54.840 0.145 0.000 0.817 94 L CB 2.166 44.372 42.059 0.246 0.000 1.272 94 L HN 0.330 nan 8.230 nan 0.000 0.421 95 V N 1.331 121.222 119.914 -0.040 0.000 2.409 95 V HA 0.471 4.591 4.120 -0.000 0.000 0.291 95 V C 0.045 175.781 176.094 -0.598 0.000 1.020 95 V CA -0.329 61.852 62.300 -0.199 0.000 0.848 95 V CB 1.817 33.583 31.823 -0.095 0.000 0.990 95 V HN 0.840 nan 8.190 nan 0.000 0.430 96 T N 1.963 116.104 114.554 -0.689 0.000 2.856 96 T HA 0.347 4.697 4.350 -0.000 0.000 0.283 96 T C 0.965 175.250 174.700 -0.692 0.000 1.008 96 T CA -0.268 61.206 62.100 -1.043 0.000 0.997 96 T CB 1.814 70.173 68.868 -0.848 0.000 0.992 96 T HN 0.880 nan 8.240 nan 0.000 0.454 97 E N 2.923 122.538 120.200 -0.976 0.000 2.171 97 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 97 E C 1.335 177.801 176.600 -0.222 0.000 0.997 97 E CA 1.930 57.946 56.400 -0.639 0.000 0.810 97 E CB -0.068 29.344 29.700 -0.479 0.000 0.738 97 E HN 0.759 nan 8.360 nan 0.000 0.467 98 E N 0.287 120.369 120.200 -0.197 0.000 2.435 98 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 98 E C -0.279 176.280 176.600 -0.069 0.000 1.029 98 E CA 0.476 56.819 56.400 -0.095 0.000 0.865 98 E CB 0.108 29.781 29.700 -0.045 0.000 0.833 98 E HN 0.379 nan 8.360 nan 0.000 0.510 99 D N 0.902 121.268 120.400 -0.056 0.000 2.375 99 D HA 0.041 4.680 4.640 -0.000 0.000 0.247 99 D C 1.078 177.443 176.300 0.108 0.000 1.061 99 D CA -0.223 53.778 54.000 0.001 0.000 0.834 99 D CB 1.914 42.709 40.800 -0.009 0.000 1.247 99 D HN -0.049 nan 8.370 nan 0.000 0.489 100 K N 1.602 122.048 120.400 0.077 0.000 2.148 100 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 100 K C -0.179 176.548 176.600 0.211 0.000 1.050 100 K CA 0.798 57.166 56.287 0.136 0.000 0.942 100 K CB 0.163 32.686 32.500 0.038 0.000 0.724 100 K HN 0.232 nan 8.250 nan 0.000 0.446 101 N N 0.079 118.842 118.700 0.104 0.000 2.335 101 N HA 0.375 5.115 4.740 -0.000 0.000 0.304 101 N C -1.447 174.068 175.510 0.008 0.000 1.135 101 N CA -0.623 52.456 53.050 0.049 0.000 0.817 101 N CB 1.834 40.337 38.487 0.027 0.000 1.294 101 N HN 0.289 nan 8.380 nan 0.000 0.497 102 A N 1.108 123.912 122.820 -0.027 0.000 2.531 102 A HA 0.188 4.508 4.320 -0.000 0.000 0.236 102 A C -0.046 177.532 177.584 -0.011 0.000 1.062 102 A CA 0.131 52.145 52.037 -0.038 0.000 0.760 102 A CB -0.384 18.592 19.000 -0.039 0.000 0.995 102 A HN 0.626 nan 8.150 nan 0.000 0.501 103 I N 3.115 123.684 120.570 -0.001 0.000 2.342 103 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 103 I C -0.339 175.789 176.117 0.017 0.000 1.010 103 I CA -0.320 60.988 61.300 0.014 0.000 1.308 103 I CB 0.897 38.916 38.000 0.031 0.000 1.400 103 I HN 0.382 nan 8.210 nan 0.000 0.488 104 I N 7.565 128.141 120.570 0.010 0.000 2.304 104 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 104 I C 0.303 176.423 176.117 0.006 0.000 1.018 104 I CA -0.564 60.741 61.300 0.008 0.000 1.260 104 I CB 0.986 38.987 38.000 0.003 0.000 1.390 104 I HN 0.151 nan 8.210 nan 0.000 0.475 105 V N 6.465 126.383 119.914 0.007 0.000 2.655 105 V HA 0.022 4.142 4.120 -0.000 0.000 0.300 105 V C 0.953 177.040 176.094 -0.012 0.000 1.044 105 V CA -0.646 61.649 62.300 -0.007 0.000 1.095 105 V CB 0.160 31.978 31.823 -0.009 0.000 0.952 105 V HN 0.608 nan 8.190 nan 0.000 0.485 106 E N 5.968 126.153 120.200 -0.025 0.000 2.481 106 E HA -0.011 4.339 4.350 -0.000 0.000 0.263 106 E C -1.520 175.076 176.600 -0.008 0.000 0.992 106 E CA -1.475 54.914 56.400 -0.018 0.000 0.938 106 E CB 0.213 29.897 29.700 -0.027 0.000 0.933 106 E HN 0.409 nan 8.360 nan 0.000 0.453 107 P HA -0.203 nan 4.420 nan 0.000 0.216 107 P C 1.225 178.550 177.300 0.043 0.000 1.150 107 P CA 1.411 64.524 63.100 0.021 0.000 0.843 107 P CB 0.252 31.963 31.700 0.019 0.000 0.787 108 E N -0.188 120.039 120.200 0.045 0.000 2.204 108 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 108 E C 1.142 177.830 176.600 0.147 0.000 0.989 108 E CA 0.967 57.425 56.400 0.097 0.000 0.824 108 E CB -0.106 29.642 29.700 0.080 0.000 0.756 108 E HN 0.179 nan 8.360 nan 0.000 0.477 109 K N 0.021 120.414 120.400 -0.011 0.000 2.399 109 K HA 0.172 4.492 4.320 -0.000 0.000 0.204 109 K C -0.091 176.485 176.600 -0.039 0.000 1.023 109 K CA -0.294 55.864 56.287 -0.215 0.000 1.127 109 K CB 0.570 32.818 32.500 -0.420 0.000 0.856 109 K HN -0.117 nan 8.250 nan 0.000 0.514 110 R N 0.645 121.180 120.500 0.058 0.000 2.347 110 R HA 0.164 4.504 4.340 -0.000 0.000 0.304 110 R C 0.256 176.617 176.300 0.102 0.000 1.072 110 R CA -0.032 56.105 56.100 0.061 0.000 0.980 110 R CB 0.949 31.275 30.300 0.043 0.000 0.986 110 R HN 0.195 nan 8.270 nan 0.000 0.448 111 G N 1.078 109.934 108.800 0.092 0.000 3.209 111 G HA2 0.163 4.123 3.960 -0.000 0.000 0.236 111 G HA3 0.163 4.123 3.960 -0.000 0.000 0.236 111 G C -0.221 174.697 174.900 0.030 0.000 1.329 111 G CA -0.580 44.579 45.100 0.098 0.000 1.015 111 G HN 0.625 nan 8.290 nan 0.000 0.571 112 K N -1.134 119.237 120.400 -0.048 0.000 2.374 112 K HA 0.228 4.548 4.320 -0.000 0.000 0.196 112 K C -0.744 175.640 176.600 -0.360 0.000 1.023 112 K CA -0.084 56.065 56.287 -0.230 0.000 1.103 112 K CB 0.108 32.401 32.500 -0.344 0.000 0.848 112 K HN 0.329 nan 8.250 nan 0.000 0.528 113 Y N 0.992 121.321 120.300 0.049 0.000 2.352 113 Y HA 0.328 4.878 4.550 -0.000 0.000 0.326 113 Y C 0.032 175.980 175.900 0.080 0.000 1.166 113 Y CA -1.079 57.059 58.100 0.063 0.000 1.182 113 Y CB 1.777 40.265 38.460 0.046 0.000 1.216 113 Y HN -0.294 nan 8.280 nan 0.000 0.474 114 V N 3.991 124.072 119.914 0.278 0.000 2.384 114 V HA 0.470 4.590 4.120 -0.000 0.000 0.287 114 V C -0.737 175.537 176.094 0.300 0.000 1.020 114 V CA -0.845 61.596 62.300 0.235 0.000 0.850 114 V CB 1.411 33.353 31.823 0.198 0.000 0.987 114 V HN 0.502 nan 8.190 nan 0.000 0.436 115 V N 3.779 123.852 119.914 0.265 0.000 2.540 115 V HA 0.438 4.558 4.120 -0.000 0.000 0.302 115 V C -0.246 176.061 176.094 0.355 0.000 1.035 115 V CA -0.486 61.996 62.300 0.303 0.000 0.873 115 V CB 1.816 33.791 31.823 0.253 0.000 0.992 115 V HN 0.955 nan 8.190 nan 0.000 0.428 116 C N 6.204 125.724 119.300 0.366 0.000 2.329 116 C HA 0.904 5.364 4.460 -0.000 0.000 0.329 116 C C -0.315 174.911 174.990 0.392 0.000 1.275 116 C CA -0.785 58.414 59.018 0.302 0.000 1.726 116 C CB -0.300 27.643 27.740 0.339 0.000 2.291 116 C HN 0.852 nan 8.230 nan 0.000 0.514 117 F N 0.439 120.466 119.950 0.129 0.000 2.654 117 F HA 0.635 5.162 4.527 -0.000 0.000 0.308 117 F C -1.196 174.582 175.800 -0.036 0.000 1.108 117 F CA -1.062 57.015 58.000 0.128 0.000 0.957 117 F CB 1.025 40.101 39.000 0.127 0.000 1.309 117 F HN 0.330 nan 8.300 nan 0.000 0.446 118 D N 3.549 124.096 120.400 0.246 0.000 2.414 118 D HA 0.388 5.028 4.640 -0.000 0.000 0.232 118 D C -1.901 174.582 176.300 0.306 0.000 1.070 118 D CA -2.602 51.479 54.000 0.136 0.000 0.839 118 D CB 2.273 43.199 40.800 0.209 0.000 1.079 118 D HN 0.311 nan 8.370 nan 0.000 0.521 119 P HA -0.035 nan 4.420 nan 0.000 0.221 119 P C 0.425 177.869 177.300 0.240 0.000 1.150 119 P CA 0.316 63.614 63.100 0.330 0.000 0.800 119 P CB 0.872 32.762 31.700 0.316 0.000 0.787 120 L N 0.324 121.664 121.223 0.194 0.000 2.420 120 L HA 0.343 4.683 4.340 -0.000 0.000 0.260 120 L C -0.891 176.067 176.870 0.146 0.000 1.508 120 L CA -0.868 54.082 54.840 0.183 0.000 0.835 120 L CB 0.443 42.585 42.059 0.138 0.000 1.018 120 L HN -0.282 nan 8.230 nan 0.000 0.520 121 D N 2.010 122.497 120.400 0.146 0.000 2.455 121 D HA 0.432 5.071 4.640 -0.000 0.000 0.241 121 D C 1.320 177.671 176.300 0.085 0.000 1.138 121 D CA 1.619 55.684 54.000 0.107 0.000 0.877 121 D CB 0.863 41.711 40.800 0.081 0.000 1.187 121 D HN 0.775 nan 8.370 nan 0.000 0.451 122 G N 2.270 111.114 108.800 0.072 0.000 2.132 122 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.234 122 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.234 122 G C 1.284 176.225 174.900 0.069 0.000 0.989 122 G CA 0.432 45.569 45.100 0.061 0.000 0.676 122 G HN 0.504 nan 8.290 nan 0.000 0.522 123 S N 0.173 115.918 115.700 0.074 0.000 2.428 123 S HA -0.208 4.261 4.470 -0.000 0.000 0.240 123 S C 2.471 177.107 174.600 0.060 0.000 1.036 123 S CA 2.177 60.417 58.200 0.067 0.000 1.009 123 S CB -0.195 63.043 63.200 0.063 0.000 0.803 123 S HN 1.528 nan 8.310 nan 0.000 0.486 124 S N 1.301 117.040 115.700 0.065 0.000 2.555 124 S HA -0.008 4.462 4.470 -0.000 0.000 0.230 124 S C 1.264 175.899 174.600 0.059 0.000 0.978 124 S CA 1.022 59.261 58.200 0.065 0.000 0.934 124 S CB -0.229 63.020 63.200 0.082 0.000 0.766 124 S HN 0.529 nan 8.310 nan 0.000 0.533 125 N N 0.464 119.197 118.700 0.055 0.000 2.184 125 N HA 0.277 5.017 4.740 -0.000 0.000 0.206 125 N C 1.103 176.640 175.510 0.046 0.000 1.151 125 N CA 0.003 53.081 53.050 0.047 0.000 0.878 125 N CB -0.330 38.181 38.487 0.040 0.000 1.014 125 N HN 0.419 nan 8.380 nan 0.000 0.512 126 I N 0.451 121.051 120.570 0.049 0.000 2.118 126 I HA -0.272 3.898 4.170 -0.000 0.000 0.241 126 I C 0.997 177.138 176.117 0.040 0.000 1.070 126 I CA 1.447 62.776 61.300 0.047 0.000 1.327 126 I CB -0.152 37.877 38.000 0.047 0.000 1.034 126 I HN 0.100 nan 8.210 nan 0.000 0.405 127 D N 0.045 120.469 120.400 0.039 0.000 2.312 127 D HA -0.091 4.549 4.640 -0.000 0.000 0.211 127 D C 1.739 178.058 176.300 0.032 0.000 0.964 127 D CA 0.920 54.942 54.000 0.036 0.000 0.877 127 D CB -0.197 40.624 40.800 0.035 0.000 0.924 127 D HN 0.525 nan 8.370 nan 0.000 0.515 128 C N -0.741 118.578 119.300 0.032 0.000 2.780 128 C HA 0.462 4.922 4.460 -0.000 0.000 0.287 128 C C 1.263 176.268 174.990 0.026 0.000 1.288 128 C CA -0.651 58.383 59.018 0.027 0.000 1.713 128 C CB -1.387 26.370 27.740 0.027 0.000 1.955 128 C HN 0.313 nan 8.230 nan 0.000 0.613 129 L N -0.718 120.522 121.223 0.029 0.000 4.040 129 L HA -0.158 4.182 4.340 -0.000 0.000 0.410 129 L C 0.388 177.277 176.870 0.031 0.000 1.187 129 L CA -0.045 54.813 54.840 0.029 0.000 0.956 129 L CB -2.232 39.840 42.059 0.022 0.000 2.022 129 L HN 0.432 nan 8.230 nan 0.000 0.897 130 V N -0.303 119.630 119.914 0.032 0.000 3.083 130 V HA 0.246 4.366 4.120 -0.000 0.000 0.306 130 V C 1.266 177.383 176.094 0.038 0.000 1.077 130 V CA -0.021 62.295 62.300 0.027 0.000 1.073 130 V CB 1.851 33.684 31.823 0.017 0.000 1.081 130 V HN 0.313 nan 8.190 nan 0.000 0.474 131 S N 3.577 119.296 115.700 0.032 0.000 2.558 131 S HA 0.292 4.762 4.470 -0.000 0.000 0.293 131 S C -0.155 174.473 174.600 0.047 0.000 1.292 131 S CA 0.115 58.341 58.200 0.043 0.000 1.063 131 S CB -0.301 62.906 63.200 0.012 0.000 0.831 131 S HN 0.552 nan 8.310 nan 0.000 0.499 132 I N -1.125 119.505 120.570 0.099 0.000 3.174 132 I HA 1.036 5.206 4.170 -0.000 0.000 0.313 132 I C 0.135 176.336 176.117 0.140 0.000 1.155 132 I CA -1.219 60.155 61.300 0.124 0.000 0.977 132 I CB 2.160 40.260 38.000 0.165 0.000 1.248 132 I HN 0.673 nan 8.210 nan 0.000 0.453 133 G N 0.420 109.294 108.800 0.123 0.000 2.606 133 G HA2 0.614 4.574 3.960 -0.000 0.000 0.300 133 G HA3 0.614 4.574 3.960 -0.000 0.000 0.300 133 G C -1.749 173.230 174.900 0.131 0.000 1.360 133 G CA -0.534 44.534 45.100 -0.054 0.000 0.783 133 G HN 0.641 nan 8.290 nan 0.000 0.484 134 T N 0.678 115.290 114.554 0.097 0.000 2.824 134 T HA 0.627 4.977 4.350 -0.000 0.000 0.282 134 T C -0.335 174.518 174.700 0.255 0.000 0.993 134 T CA -0.089 62.155 62.100 0.241 0.000 0.967 134 T CB 1.095 70.141 68.868 0.298 0.000 0.960 134 T HN 0.401 nan 8.240 nan 0.000 0.441 135 I N 4.313 125.048 120.570 0.275 0.000 2.474 135 I HA 0.674 4.843 4.170 -0.000 0.000 0.294 135 I C -0.810 175.505 176.117 0.329 0.000 1.005 135 I CA -1.112 60.322 61.300 0.225 0.000 1.113 135 I CB 1.430 39.523 38.000 0.155 0.000 1.289 135 I HN 0.635 nan 8.210 nan 0.000 0.436 136 F N 2.683 122.732 119.950 0.166 0.000 2.613 136 F HA 0.943 5.470 4.527 -0.000 0.000 0.310 136 F C -0.362 175.488 175.800 0.083 0.000 1.085 136 F CA -0.955 57.138 58.000 0.155 0.000 0.945 136 F CB 1.674 40.715 39.000 0.068 0.000 1.298 136 F HN 0.410 nan 8.300 nan 0.000 0.455 137 G N 2.220 111.168 108.800 0.247 0.000 2.719 137 G HA2 0.680 4.640 3.960 -0.000 0.000 0.298 137 G HA3 0.680 4.640 3.960 -0.000 0.000 0.298 137 G C -1.945 172.974 174.900 0.031 0.000 1.433 137 G CA -0.889 44.220 45.100 0.015 0.000 1.034 137 G HN 0.791 nan 8.290 nan 0.000 0.517 138 I N 1.459 121.936 120.570 -0.155 0.000 2.436 138 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 138 I C -1.069 174.883 176.117 -0.275 0.000 1.010 138 I CA -0.823 60.431 61.300 -0.075 0.000 1.098 138 I CB 1.932 39.913 38.000 -0.032 0.000 1.266 138 I HN 0.402 nan 8.210 nan 0.000 0.434 139 Y N 4.123 124.514 120.300 0.151 0.000 2.524 139 Y HA 0.536 5.086 4.550 -0.000 0.000 0.344 139 Y C 0.172 176.190 175.900 0.197 0.000 1.012 139 Y CA -0.864 57.315 58.100 0.131 0.000 1.068 139 Y CB 1.608 40.109 38.460 0.068 0.000 1.249 139 Y HN 0.399 nan 8.280 nan 0.000 0.468 140 R N 2.088 122.746 120.500 0.262 0.000 2.357 140 R HA 0.197 4.537 4.340 -0.000 0.000 0.296 140 R C -0.291 176.006 176.300 -0.006 0.000 1.052 140 R CA -0.717 55.375 56.100 -0.014 0.000 0.988 140 R CB 0.712 30.997 30.300 -0.026 0.000 1.025 140 R HN 0.684 nan 8.270 nan 0.000 0.469 141 K N 2.666 123.009 120.400 -0.095 0.000 2.484 141 K HA -0.142 4.178 4.320 -0.000 0.000 0.280 141 K C 0.484 177.058 176.600 -0.043 0.000 1.013 141 K CA 0.512 56.767 56.287 -0.052 0.000 1.029 141 K CB 0.453 32.913 32.500 -0.067 0.000 0.902 141 K HN 0.612 nan 8.250 nan 0.000 0.481 142 N N 0.837 119.520 118.700 -0.028 0.000 2.251 142 N HA -0.081 4.658 4.740 -0.000 0.000 0.181 142 N C -0.177 175.319 175.510 -0.023 0.000 1.019 142 N CA 0.460 53.497 53.050 -0.021 0.000 0.862 142 N CB 0.268 38.737 38.487 -0.030 0.000 0.992 142 N HN 0.685 nan 8.380 nan 0.000 0.429 143 S N -1.363 114.321 115.700 -0.027 0.000 2.766 143 S HA 0.280 4.750 4.470 -0.000 0.000 0.307 143 S C 0.739 175.325 174.600 -0.022 0.000 1.121 143 S CA -0.651 57.535 58.200 -0.023 0.000 0.980 143 S CB 1.459 64.646 63.200 -0.022 0.000 1.159 143 S HN 0.177 nan 8.310 nan 0.000 0.546 144 T N -1.941 112.602 114.554 -0.018 0.000 3.040 144 T HA 0.191 4.541 4.350 -0.000 0.000 0.250 144 T C -0.088 174.604 174.700 -0.013 0.000 1.058 144 T CA -0.072 62.019 62.100 -0.016 0.000 0.988 144 T CB -0.821 68.040 68.868 -0.013 0.000 0.993 144 T HN 0.743 nan 8.240 nan 0.000 0.519 145 D N 1.069 121.461 120.400 -0.014 0.000 2.411 145 D HA 0.190 4.830 4.640 -0.000 0.000 0.251 145 D C 0.166 176.460 176.300 -0.011 0.000 1.201 145 D CA -0.776 53.217 54.000 -0.011 0.000 0.996 145 D CB 0.369 41.162 40.800 -0.012 0.000 1.101 145 D HN -0.104 nan 8.370 nan 0.000 0.504 146 E N 0.785 120.980 120.200 -0.008 0.000 2.608 146 E HA 0.022 4.372 4.350 -0.000 0.000 0.259 146 E C -1.908 174.686 176.600 -0.009 0.000 0.951 146 E CA -0.854 55.542 56.400 -0.007 0.000 0.945 146 E CB 0.045 29.742 29.700 -0.005 0.000 0.916 146 E HN 0.336 nan 8.360 nan 0.000 0.477 147 P HA -0.049 nan 4.420 nan 0.000 0.265 147 P C -0.534 176.761 177.300 -0.008 0.000 1.193 147 P CA 0.283 63.379 63.100 -0.008 0.000 0.765 147 P CB 0.659 32.358 31.700 -0.001 0.000 0.823 148 S N 0.218 115.910 115.700 -0.013 0.000 2.752 148 S HA 0.257 4.727 4.470 -0.000 0.000 0.284 148 S C 0.975 175.561 174.600 -0.022 0.000 1.189 148 S CA -0.748 57.444 58.200 -0.015 0.000 0.835 148 S CB 1.175 64.365 63.200 -0.016 0.000 1.192 148 S HN 0.337 nan 8.310 nan 0.000 0.506 149 E N 1.017 121.201 120.200 -0.026 0.000 2.130 149 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 149 E C 1.897 178.466 176.600 -0.051 0.000 0.998 149 E CA 1.773 58.150 56.400 -0.039 0.000 0.806 149 E CB -0.258 29.418 29.700 -0.040 0.000 0.738 149 E HN 0.666 nan 8.360 nan 0.000 0.459 150 K N 0.512 120.885 120.400 -0.046 0.000 2.211 150 K HA -0.200 4.120 4.320 -0.000 0.000 0.204 150 K C 1.165 177.722 176.600 -0.072 0.000 1.047 150 K CA 1.830 58.084 56.287 -0.055 0.000 0.935 150 K CB 0.018 32.492 32.500 -0.043 0.000 0.728 150 K HN 0.050 nan 8.250 nan 0.000 0.452 151 D N 1.009 121.372 120.400 -0.062 0.000 2.264 151 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 151 D C 1.526 177.756 176.300 -0.117 0.000 0.966 151 D CA 1.265 55.222 54.000 -0.071 0.000 0.864 151 D CB 0.176 40.953 40.800 -0.038 0.000 0.933 151 D HN 0.510 nan 8.370 nan 0.000 0.499 152 A N 0.181 122.933 122.820 -0.112 0.000 2.275 152 A HA 0.129 4.448 4.320 -0.000 0.000 0.212 152 A C 1.563 179.010 177.584 -0.228 0.000 1.201 152 A CA -0.127 51.818 52.037 -0.152 0.000 0.843 152 A CB -0.131 18.832 19.000 -0.061 0.000 0.873 152 A HN 0.135 nan 8.150 nan 0.000 0.492 153 L N 0.915 122.023 121.223 -0.193 0.000 2.968 153 L HA 0.133 4.473 4.340 -0.000 0.000 0.235 153 L C 0.042 176.789 176.870 -0.204 0.000 1.323 153 L CA -0.104 54.635 54.840 -0.169 0.000 1.159 153 L CB -0.384 41.611 42.059 -0.106 0.000 1.523 153 L HN 0.460 nan 8.230 nan 0.000 0.468 154 Q N 1.305 120.889 119.800 -0.361 0.000 2.227 154 Q HA 0.368 4.708 4.340 -0.000 0.000 0.245 154 Q C -2.178 173.700 176.000 -0.203 0.000 0.926 154 Q CA -2.045 53.565 55.803 -0.322 0.000 0.895 154 Q CB 1.189 29.625 28.738 -0.503 0.000 1.230 154 Q HN 0.011 nan 8.270 nan 0.000 0.450 155 P HA -0.024 nan 4.420 nan 0.000 0.272 155 P C 0.355 177.761 177.300 0.177 0.000 1.223 155 P CA 0.069 63.194 63.100 0.041 0.000 0.784 155 P CB 0.616 32.343 31.700 0.045 0.000 0.923 156 G N 2.285 111.205 108.800 0.201 0.000 2.462 156 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 156 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 156 G C 1.631 176.672 174.900 0.235 0.000 1.121 156 G CA 0.445 45.703 45.100 0.263 0.000 0.758 156 G HN 0.417 nan 8.290 nan 0.000 0.559 157 R N 0.844 121.463 120.500 0.197 0.000 2.170 157 R HA -0.070 4.270 4.340 -0.000 0.000 0.242 157 R C 1.650 178.067 176.300 0.195 0.000 1.145 157 R CA 1.373 57.585 56.100 0.186 0.000 0.984 157 R CB -0.328 30.047 30.300 0.124 0.000 0.869 157 R HN 0.294 nan 8.270 nan 0.000 0.455 158 N N -0.286 118.557 118.700 0.239 0.000 2.461 158 N HA 0.033 4.773 4.740 -0.000 0.000 0.188 158 N C -0.321 175.293 175.510 0.173 0.000 1.134 158 N CA 0.174 53.373 53.050 0.250 0.000 0.878 158 N CB 0.010 38.676 38.487 0.299 0.000 0.972 158 N HN 0.181 nan 8.380 nan 0.000 0.456 159 L N 0.352 121.528 121.223 -0.078 0.000 2.525 159 L HA -0.037 4.303 4.340 -0.000 0.000 0.278 159 L C 1.419 178.070 176.870 -0.365 0.000 1.218 159 L CA -0.121 54.354 54.840 -0.608 0.000 0.878 159 L CB 0.834 42.336 42.059 -0.929 0.000 1.127 159 L HN -0.074 nan 8.230 nan 0.000 0.492 160 V N 2.314 122.047 119.914 -0.301 0.000 3.125 160 V HA 0.263 4.383 4.120 -0.000 0.000 0.249 160 V C 0.611 176.614 176.094 -0.151 0.000 1.113 160 V CA 1.040 63.276 62.300 -0.107 0.000 1.106 160 V CB 0.273 32.117 31.823 0.036 0.000 0.768 160 V HN 0.848 nan 8.190 nan 0.000 0.468 161 A N -0.726 121.918 122.820 -0.294 0.000 2.566 161 A HA 0.906 5.225 4.320 -0.000 0.000 0.297 161 A C -0.914 176.510 177.584 -0.266 0.000 1.059 161 A CA 0.203 52.132 52.037 -0.179 0.000 0.691 161 A CB 1.570 20.559 19.000 -0.019 0.000 1.282 161 A HN 0.654 nan 8.150 nan 0.000 0.401 162 A N 0.047 122.739 122.820 -0.213 0.000 2.602 162 A HA 1.068 5.388 4.320 -0.000 0.000 0.290 162 A C 0.045 177.315 177.584 -0.522 0.000 1.114 162 A CA 0.093 51.911 52.037 -0.365 0.000 0.683 162 A CB 1.056 19.859 19.000 -0.330 0.000 1.281 162 A HN 2.810 nan 8.150 nan 0.000 0.416 163 G N -1.446 106.694 108.800 -1.099 0.000 2.367 163 G HA2 0.640 4.600 3.960 -0.000 0.000 0.272 163 G HA3 0.640 4.600 3.960 -0.000 0.000 0.272 163 G C -1.450 172.934 174.900 -0.861 0.000 1.271 163 G CA 0.441 45.036 45.100 -0.842 0.000 0.893 163 G HN 2.265 nan 8.290 nan 0.000 0.485 164 Y N -2.561 117.510 120.300 -0.382 0.000 2.656 164 Y HA 0.841 5.391 4.550 -0.000 0.000 0.334 164 Y C -0.306 175.594 175.900 -0.000 0.000 1.179 164 Y CA -1.293 56.732 58.100 -0.125 0.000 1.050 164 Y CB 1.217 39.597 38.460 -0.132 0.000 1.308 164 Y HN 1.468 nan 8.280 nan 0.000 0.456 165 A N 2.153 125.063 122.820 0.150 0.000 2.304 165 A HA 0.677 4.997 4.320 -0.000 0.000 0.314 165 A C -1.847 175.548 177.584 -0.314 0.000 1.187 165 A CA -0.653 51.335 52.037 -0.080 0.000 0.810 165 A CB 1.011 19.961 19.000 -0.083 0.000 1.183 165 A HN 0.836 nan 8.150 nan 0.000 0.487 166 L N 3.115 124.184 121.223 -0.256 0.000 2.272 166 L HA 0.601 4.941 4.340 -0.000 0.000 0.289 166 L C -1.429 175.213 176.870 -0.379 0.000 1.032 166 L CA -0.267 54.381 54.840 -0.319 0.000 0.810 166 L CB 0.425 42.378 42.059 -0.176 0.000 1.205 166 L HN 0.566 nan 8.230 nan 0.000 0.422 167 Y N 5.493 125.823 120.300 0.050 0.000 2.821 167 Y HA 0.611 5.161 4.550 -0.000 0.000 0.331 167 Y C 0.928 176.841 175.900 0.022 0.000 1.251 167 Y CA -0.276 57.848 58.100 0.040 0.000 1.494 167 Y CB 0.162 38.648 38.460 0.044 0.000 1.493 167 Y HN 0.725 nan 8.280 nan 0.000 0.496 168 G N 0.342 109.192 108.800 0.084 0.000 3.134 168 G HA2 0.179 4.139 3.960 -0.000 0.000 0.158 168 G HA3 0.179 4.139 3.960 -0.000 0.000 0.158 168 G C 1.064 175.998 174.900 0.057 0.000 1.334 168 G CA -0.020 45.112 45.100 0.053 0.000 1.001 168 G HN 0.388 nan 8.290 nan 0.000 0.600 169 S N -0.560 115.164 115.700 0.039 0.000 2.383 169 S HA 0.277 4.747 4.470 -0.000 0.000 0.229 169 S C 1.047 175.669 174.600 0.038 0.000 1.030 169 S CA 1.313 59.534 58.200 0.034 0.000 1.002 169 S CB -0.348 62.868 63.200 0.026 0.000 0.829 169 S HN 1.306 nan 8.310 nan 0.000 0.467 170 A N 0.224 123.068 122.820 0.041 0.000 2.485 170 A HA 0.710 5.030 4.320 -0.000 0.000 0.292 170 A C -0.473 177.146 177.584 0.058 0.000 1.147 170 A CA -0.718 51.345 52.037 0.044 0.000 0.750 170 A CB 1.174 20.193 19.000 0.033 0.000 1.331 170 A HN 0.162 nan 8.150 nan 0.000 0.419 171 T N 1.717 116.318 114.554 0.079 0.000 2.767 171 T HA 0.544 4.894 4.350 -0.000 0.000 0.288 171 T C -0.310 174.453 174.700 0.106 0.000 0.963 171 T CA 0.160 62.332 62.100 0.120 0.000 1.019 171 T CB 0.324 69.325 68.868 0.222 0.000 0.923 171 T HN 0.597 nan 8.240 nan 0.000 0.468 172 M N 4.581 124.215 119.600 0.055 0.000 2.395 172 M HA 0.609 5.089 4.480 -0.000 0.000 0.307 172 M C -1.808 174.519 176.300 0.046 0.000 1.091 172 M CA -0.986 54.356 55.300 0.070 0.000 0.919 172 M CB 1.653 34.215 32.600 -0.063 0.000 1.662 172 M HN 0.523 nan 8.290 nan 0.000 0.440 173 L N 5.717 127.007 121.223 0.111 0.000 2.272 173 L HA 0.629 4.969 4.340 -0.000 0.000 0.289 173 L C -1.501 175.322 176.870 -0.078 0.000 1.032 173 L CA -0.645 54.151 54.840 -0.073 0.000 0.810 173 L CB 1.470 43.292 42.059 -0.395 0.000 1.205 173 L HN 0.568 nan 8.230 nan 0.000 0.422 174 V N 6.165 125.878 119.914 -0.335 0.000 2.370 174 V HA 0.386 4.506 4.120 -0.000 0.000 0.283 174 V C -0.398 175.528 176.094 -0.280 0.000 1.023 174 V CA -0.541 61.524 62.300 -0.391 0.000 0.857 174 V CB 1.588 32.899 31.823 -0.853 0.000 0.985 174 V HN 0.540 nan 8.190 nan 0.000 0.443 175 L N 5.448 126.644 121.223 -0.044 0.000 2.349 175 L HA 0.923 5.263 4.340 -0.000 0.000 0.278 175 L C -0.010 176.903 176.870 0.073 0.000 0.996 175 L CA -0.226 54.644 54.840 0.050 0.000 0.825 175 L CB 1.468 43.604 42.059 0.128 0.000 1.243 175 L HN 0.690 nan 8.230 nan 0.000 0.412 176 A N 6.500 129.375 122.820 0.092 0.000 2.318 176 A HA 0.904 5.224 4.320 -0.000 0.000 0.324 176 A C -0.598 177.176 177.584 0.317 0.000 1.170 176 A CA -0.559 51.587 52.037 0.181 0.000 0.810 176 A CB 0.916 20.039 19.000 0.205 0.000 1.198 176 A HN 0.823 nan 8.150 nan 0.000 0.484 177 M N 1.386 121.157 119.600 0.285 0.000 2.846 177 M HA 0.253 4.733 4.480 -0.000 0.000 0.282 177 M C 1.410 177.855 176.300 0.241 0.000 1.266 177 M CA -0.776 54.698 55.300 0.289 0.000 0.766 177 M CB 1.671 34.392 32.600 0.201 0.000 1.739 177 M HN 0.497 nan 8.290 nan 0.000 0.442 178 V N -0.233 119.803 119.914 0.204 0.000 2.278 178 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 178 V C 1.264 177.397 176.094 0.066 0.000 1.062 178 V CA 2.085 64.465 62.300 0.134 0.000 1.038 178 V CB -1.176 30.705 31.823 0.097 0.000 0.646 178 V HN 0.794 nan 8.190 nan 0.000 0.447 179 N N 1.119 119.863 118.700 0.074 0.000 2.398 179 N HA 0.352 5.092 4.740 -0.000 0.000 0.188 179 N C 0.744 176.284 175.510 0.049 0.000 1.122 179 N CA 1.109 54.191 53.050 0.053 0.000 0.866 179 N CB 1.045 39.565 38.487 0.056 0.000 0.970 179 N HN 0.772 nan 8.380 nan 0.000 0.462 180 G N -0.833 107.999 108.800 0.053 0.000 2.362 180 G HA2 0.080 4.040 3.960 -0.000 0.000 0.288 180 G HA3 0.080 4.040 3.960 -0.000 0.000 0.288 180 G C -1.888 173.041 174.900 0.049 0.000 1.305 180 G CA -0.781 44.336 45.100 0.027 0.000 0.910 180 G HN -0.082 nan 8.290 nan 0.000 0.518 181 V N 0.796 120.717 119.914 0.010 0.000 2.495 181 V HA 0.679 4.799 4.120 -0.000 0.000 0.298 181 V C -0.252 175.807 176.094 -0.058 0.000 1.031 181 V CA -0.839 61.456 62.300 -0.007 0.000 0.871 181 V CB 1.601 33.408 31.823 -0.027 0.000 0.988 181 V HN 0.722 nan 8.190 nan 0.000 0.432 182 N N 2.020 120.657 118.700 -0.105 0.000 2.225 182 N HA 0.651 5.391 4.740 -0.000 0.000 0.298 182 N C -1.330 173.957 175.510 -0.373 0.000 1.076 182 N CA -0.449 52.407 53.050 -0.324 0.000 0.792 182 N CB 1.903 40.049 38.487 -0.568 0.000 1.498 182 N HN 0.634 nan 8.380 nan 0.000 0.474 183 C N 1.766 120.773 119.300 -0.487 0.000 2.322 183 C HA 0.566 5.026 4.460 -0.000 0.000 0.324 183 C C -0.970 173.727 174.990 -0.489 0.000 1.284 183 C CA -0.827 58.004 59.018 -0.311 0.000 1.606 183 C CB -1.259 26.420 27.740 -0.102 0.000 2.251 183 C HN 0.593 nan 8.230 nan 0.000 0.502 184 F N 2.966 122.874 119.950 -0.071 0.000 2.477 184 F HA 0.528 5.055 4.527 -0.000 0.000 0.335 184 F C 0.186 176.065 175.800 0.131 0.000 1.130 184 F CA -0.790 57.218 58.000 0.013 0.000 0.948 184 F CB 1.243 40.245 39.000 0.003 0.000 1.154 184 F HN 0.431 nan 8.300 nan 0.000 0.439 185 M N 4.530 124.273 119.600 0.238 0.000 2.146 185 M HA 0.424 4.904 4.480 -0.000 0.000 0.357 185 M C -1.046 175.336 176.300 0.137 0.000 1.261 185 M CA -0.748 54.652 55.300 0.166 0.000 1.106 185 M CB 0.757 33.402 32.600 0.075 0.000 1.612 185 M HN 0.546 nan 8.290 nan 0.000 0.470 186 L N 5.465 126.711 121.223 0.039 0.000 2.418 186 L HA 0.249 4.589 4.340 -0.000 0.000 0.274 186 L C -0.632 176.134 176.870 -0.173 0.000 1.135 186 L CA 0.586 55.235 54.840 -0.319 0.000 0.870 186 L CB 0.118 41.894 42.059 -0.471 0.000 1.154 186 L HN 0.657 nan 8.230 nan 0.000 0.462 187 D N 7.546 127.841 120.400 -0.176 0.000 2.441 187 D HA 0.259 4.899 4.640 -0.000 0.000 0.221 187 D C -1.880 174.343 176.300 -0.129 0.000 1.156 187 D CA -2.053 51.886 54.000 -0.102 0.000 0.896 187 D CB 1.493 42.256 40.800 -0.062 0.000 1.028 187 D HN 0.395 nan 8.370 nan 0.000 0.509 188 P HA -0.013 nan 4.420 nan 0.000 0.230 188 P C 0.967 178.227 177.300 -0.066 0.000 1.158 188 P CA 0.404 63.447 63.100 -0.094 0.000 0.769 188 P CB 0.250 31.912 31.700 -0.064 0.000 0.807 189 A N 0.571 123.360 122.820 -0.052 0.000 1.969 189 A HA -0.077 4.242 4.320 -0.000 0.000 0.218 189 A C 1.961 179.522 177.584 -0.038 0.000 1.169 189 A CA 1.502 53.517 52.037 -0.036 0.000 0.635 189 A CB -1.138 17.847 19.000 -0.026 0.000 0.810 189 A HN 0.385 nan 8.150 nan 0.000 0.445 190 I N -5.801 114.740 120.570 -0.048 0.000 4.240 190 I HA 0.493 4.662 4.170 -0.000 0.000 0.331 190 I C 0.987 177.068 176.117 -0.060 0.000 1.381 190 I CA 0.299 61.573 61.300 -0.043 0.000 1.136 190 I CB 0.053 38.036 38.000 -0.028 0.000 1.137 190 I HN 0.292 nan 8.210 nan 0.000 0.411 191 G N 2.263 111.003 108.800 -0.100 0.000 2.350 191 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.298 191 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.298 191 G C -0.402 174.413 174.900 -0.141 0.000 1.037 191 G CA 0.212 45.227 45.100 -0.141 0.000 1.074 191 G HN 0.556 nan 8.290 nan 0.000 0.511 192 E N -0.983 119.114 120.200 -0.172 0.000 2.293 192 E HA 0.559 4.909 4.350 -0.000 0.000 0.270 192 E C -0.548 175.962 176.600 -0.150 0.000 0.879 192 E CA -0.830 55.524 56.400 -0.077 0.000 0.756 192 E CB 1.277 30.977 29.700 0.001 0.000 1.208 192 E HN 0.108 nan 8.360 nan 0.000 0.428 193 F N 2.186 122.147 119.950 0.018 0.000 2.411 193 F HA 0.309 4.836 4.527 -0.000 0.000 0.355 193 F C 0.547 176.438 175.800 0.152 0.000 1.117 193 F CA -0.653 57.386 58.000 0.066 0.000 1.139 193 F CB 0.709 39.716 39.000 0.013 0.000 1.120 193 F HN 0.166 nan 8.300 nan 0.000 0.493 194 I N 4.818 125.568 120.570 0.299 0.000 2.336 194 I HA 0.162 4.332 4.170 -0.000 0.000 0.292 194 I C -0.206 176.037 176.117 0.210 0.000 0.991 194 I CA -1.044 60.393 61.300 0.228 0.000 1.227 194 I CB 1.256 39.319 38.000 0.106 0.000 1.366 194 I HN 0.382 nan 8.210 nan 0.000 0.466 195 L N 8.651 129.966 121.223 0.154 0.000 2.597 195 L HA 0.065 4.405 4.340 -0.000 0.000 0.271 195 L C 0.832 177.589 176.870 -0.189 0.000 1.157 195 L CA 0.631 55.310 54.840 -0.268 0.000 0.928 195 L CB 0.441 42.341 42.059 -0.266 0.000 1.216 195 L HN 0.540 nan 8.230 nan 0.000 0.481 196 V N 0.018 119.795 119.914 -0.229 0.000 3.612 196 V HA 0.488 4.608 4.120 -0.000 0.000 0.268 196 V C 0.081 176.092 176.094 -0.137 0.000 1.365 196 V CA 0.132 62.358 62.300 -0.123 0.000 1.044 196 V CB 0.493 32.283 31.823 -0.054 0.000 0.820 196 V HN 0.727 nan 8.190 nan 0.000 0.444 197 D N 1.060 121.331 120.400 -0.217 0.000 2.736 197 D HA 0.446 5.086 4.640 -0.000 0.000 0.243 197 D C -0.784 175.380 176.300 -0.227 0.000 1.304 197 D CA -0.182 53.719 54.000 -0.164 0.000 0.934 197 D CB 2.631 43.365 40.800 -0.110 0.000 1.382 197 D HN 0.410 nan 8.370 nan 0.000 0.571 198 R N 2.849 123.250 120.500 -0.164 0.000 2.532 198 R HA 0.434 4.774 4.340 -0.000 0.000 0.295 198 R C 0.116 176.364 176.300 -0.088 0.000 0.968 198 R CA -0.322 55.687 56.100 -0.151 0.000 0.916 198 R CB 0.545 30.788 30.300 -0.095 0.000 1.124 198 R HN 0.318 nan 8.270 nan 0.000 0.463 199 N N 2.263 120.924 118.700 -0.066 0.000 2.705 199 N HA -0.167 4.573 4.740 -0.000 0.000 0.255 199 N C -1.281 174.205 175.510 -0.041 0.000 1.008 199 N CA 0.706 53.738 53.050 -0.029 0.000 0.742 199 N CB -0.579 37.904 38.487 -0.006 0.000 0.906 199 N HN 0.351 nan 8.380 nan 0.000 0.541 200 V N 1.310 121.189 119.914 -0.057 0.000 2.673 200 V HA 0.098 4.218 4.120 -0.000 0.000 0.303 200 V C 0.765 176.834 176.094 -0.040 0.000 1.046 200 V CA 0.359 62.628 62.300 -0.052 0.000 1.126 200 V CB 1.101 32.890 31.823 -0.057 0.000 0.934 200 V HN 0.189 nan 8.190 nan 0.000 0.487 201 K N 4.500 124.877 120.400 -0.039 0.000 2.443 201 K HA 0.524 4.844 4.320 -0.000 0.000 0.252 201 K C -0.552 176.026 176.600 -0.037 0.000 0.933 201 K CA -0.704 55.563 56.287 -0.034 0.000 0.792 201 K CB 2.733 35.215 32.500 -0.031 0.000 1.185 201 K HN 0.610 nan 8.250 nan 0.000 0.425 202 I N 1.831 122.383 120.570 -0.031 0.000 2.638 202 I HA 0.048 4.218 4.170 -0.000 0.000 0.286 202 I C 0.360 176.455 176.117 -0.036 0.000 1.088 202 I CA -0.200 61.082 61.300 -0.031 0.000 1.397 202 I CB 0.632 38.624 38.000 -0.013 0.000 1.414 202 I HN 0.358 nan 8.210 nan 0.000 0.566 203 K N 5.654 126.022 120.400 -0.053 0.000 2.485 203 K HA -0.015 4.305 4.320 -0.000 0.000 0.277 203 K C 0.860 177.441 176.600 -0.032 0.000 0.990 203 K CA -0.286 55.964 56.287 -0.062 0.000 0.994 203 K CB 0.569 33.004 32.500 -0.109 0.000 0.906 203 K HN 0.477 nan 8.250 nan 0.000 0.488 204 K N 1.932 122.317 120.400 -0.025 0.000 2.147 204 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 204 K C 0.535 177.144 176.600 0.016 0.000 1.049 204 K CA 1.334 57.619 56.287 -0.003 0.000 0.936 204 K CB 0.030 32.529 32.500 -0.003 0.000 0.722 204 K HN 0.432 nan 8.250 nan 0.000 0.446 205 K N 0.023 120.426 120.400 0.005 0.000 2.482 205 K HA 0.361 4.681 4.320 -0.000 0.000 0.251 205 K C -0.403 176.185 176.600 -0.021 0.000 0.936 205 K CA -0.412 55.896 56.287 0.035 0.000 0.791 205 K CB 1.933 34.462 32.500 0.048 0.000 1.213 205 K HN 0.049 nan 8.250 nan 0.000 0.428 206 G N 0.183 108.986 108.800 0.004 0.000 2.702 206 G HA2 0.360 4.320 3.960 -0.000 0.000 0.254 206 G HA3 0.360 4.320 3.960 -0.000 0.000 0.254 206 G C -0.179 174.499 174.900 -0.370 0.000 1.380 206 G CA -0.446 44.585 45.100 -0.114 0.000 1.042 206 G HN 0.609 nan 8.290 nan 0.000 0.557 207 S N -1.463 113.947 115.700 -0.482 0.000 3.101 207 S HA 0.419 4.889 4.470 -0.000 0.000 0.252 207 S C -0.204 174.131 174.600 -0.441 0.000 0.920 207 S CA -0.348 57.275 58.200 -0.961 0.000 1.158 207 S CB -0.400 62.538 63.200 -0.437 0.000 1.125 207 S HN 0.376 nan 8.310 nan 0.000 0.608 208 I N 2.541 123.075 120.570 -0.060 0.000 2.582 208 I HA 0.554 4.724 4.170 -0.000 0.000 0.292 208 I C -1.151 175.217 176.117 0.417 0.000 1.066 208 I CA -1.282 60.135 61.300 0.195 0.000 1.053 208 I CB 2.135 40.227 38.000 0.154 0.000 1.241 208 I HN 0.410 nan 8.210 nan 0.000 0.421 209 Y N 3.251 123.737 120.300 0.310 0.000 2.429 209 Y HA 0.779 5.329 4.550 -0.000 0.000 0.342 209 Y C -0.611 175.416 175.900 0.213 0.000 1.004 209 Y CA -1.297 56.970 58.100 0.279 0.000 1.075 209 Y CB 1.816 40.418 38.460 0.237 0.000 1.214 209 Y HN 0.400 nan 8.280 nan 0.000 0.455 210 S N 5.537 121.358 115.700 0.202 0.000 2.756 210 S HA 0.756 5.226 4.470 -0.000 0.000 0.303 210 S C -1.435 173.237 174.600 0.120 0.000 1.135 210 S CA -0.513 57.809 58.200 0.203 0.000 1.066 210 S CB 0.057 63.519 63.200 0.435 0.000 1.008 210 S HN 0.838 nan 8.310 nan 0.000 0.482 211 I N 3.819 124.352 120.570 -0.063 0.000 2.882 211 I HA 0.408 4.578 4.170 -0.000 0.000 0.298 211 I C -1.524 174.093 176.117 -0.833 0.000 1.462 211 I CA -0.669 60.389 61.300 -0.402 0.000 1.000 211 I CB 1.825 39.719 38.000 -0.175 0.000 1.340 211 I HN 0.562 nan 8.210 nan 0.000 0.462 212 N N 4.871 122.939 118.700 -1.053 0.000 2.415 212 N HA 0.152 4.892 4.740 -0.000 0.000 0.250 212 N C 0.196 175.601 175.510 -0.174 0.000 1.127 212 N CA 0.284 52.872 53.050 -0.770 0.000 0.945 212 N CB 0.684 38.882 38.487 -0.482 0.000 1.196 212 N HN 0.597 nan 8.380 nan 0.000 0.499 213 E N 1.681 121.820 120.200 -0.103 0.000 2.511 213 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 213 E C 1.310 177.831 176.600 -0.130 0.000 1.066 213 E CA 0.083 56.510 56.400 0.045 0.000 0.871 213 E CB 0.182 29.941 29.700 0.098 0.000 0.863 213 E HN 0.744 nan 8.360 nan 0.000 0.520 214 G N 0.280 108.925 108.800 -0.259 0.000 2.509 214 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 214 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 214 G C 0.750 175.350 174.900 -0.499 0.000 1.124 214 G CA 0.246 45.129 45.100 -0.363 0.000 0.776 214 G HN 0.249 nan 8.290 nan 0.000 0.547 215 Y N 0.733 120.808 120.300 -0.374 0.000 2.495 215 Y HA 0.447 4.997 4.550 -0.000 0.000 0.293 215 Y C 2.426 177.657 175.900 -1.116 0.000 1.186 215 Y CA -0.650 57.100 58.100 -0.584 0.000 1.266 215 Y CB -0.175 37.989 38.460 -0.493 0.000 1.101 215 Y HN 0.210 nan 8.280 nan 0.000 0.517 216 A N 0.733 123.091 122.820 -0.771 0.000 1.948 216 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 216 A C 2.313 179.674 177.584 -0.372 0.000 1.177 216 A CA 2.097 53.760 52.037 -0.624 0.000 0.636 216 A CB -0.457 18.437 19.000 -0.177 0.000 0.815 216 A HN 0.480 nan 8.150 nan 0.000 0.449 217 K N -0.503 119.746 120.400 -0.251 0.000 2.280 217 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 217 K C 0.977 177.515 176.600 -0.103 0.000 1.047 217 K CA 1.499 57.710 56.287 -0.126 0.000 0.942 217 K CB 0.010 32.458 32.500 -0.088 0.000 0.739 217 K HN 0.495 nan 8.250 nan 0.000 0.457 218 E N -0.125 119.971 120.200 -0.173 0.000 2.476 218 E HA 0.038 4.388 4.350 -0.000 0.000 0.199 218 E C -0.291 176.330 176.600 0.035 0.000 1.021 218 E CA -0.091 56.270 56.400 -0.064 0.000 0.907 218 E CB 0.190 29.866 29.700 -0.040 0.000 0.974 218 E HN 0.095 nan 8.360 nan 0.000 0.489 219 F N 3.277 123.241 119.950 0.024 0.000 2.506 219 F HA 0.052 4.579 4.527 -0.000 0.000 0.351 219 F C 1.224 177.020 175.800 -0.007 0.000 1.136 219 F CA -1.598 56.402 58.000 0.001 0.000 1.298 219 F CB 0.070 39.064 39.000 -0.010 0.000 1.145 219 F HN -0.087 nan 8.300 nan 0.000 0.593 220 D N 2.593 123.115 120.400 0.202 0.000 2.363 220 D HA 0.136 4.776 4.640 -0.000 0.000 0.240 220 D C -2.218 174.081 176.300 -0.002 0.000 1.236 220 D CA -1.344 52.703 54.000 0.079 0.000 0.927 220 D CB 0.131 40.974 40.800 0.071 0.000 1.150 220 D HN 0.167 nan 8.370 nan 0.000 0.458 221 P HA -0.066 nan 4.420 nan 0.000 0.218 221 P C 1.018 178.156 177.300 -0.269 0.000 1.149 221 P CA 1.874 64.956 63.100 -0.029 0.000 0.817 221 P CB -0.015 31.779 31.700 0.156 0.000 0.785 222 A N -0.381 122.058 122.820 -0.635 0.000 1.872 222 A HA -0.120 4.200 4.320 -0.000 0.000 0.214 222 A C 2.121 179.366 177.584 -0.565 0.000 1.187 222 A CA 1.140 52.606 52.037 -0.950 0.000 0.614 222 A CB -1.386 16.639 19.000 -1.626 0.000 0.826 222 A HN 0.005 nan 8.150 nan 0.000 0.442 223 I N 0.353 120.645 120.570 -0.462 0.000 2.226 223 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 223 I C 2.512 178.510 176.117 -0.197 0.000 1.100 223 I CA 2.041 63.144 61.300 -0.329 0.000 1.374 223 I CB -1.855 35.858 38.000 -0.478 0.000 1.057 223 I HN 0.254 nan 8.210 nan 0.000 0.413 224 T N 0.243 114.735 114.554 -0.103 0.000 2.684 224 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 224 T C 1.859 176.538 174.700 -0.035 0.000 1.036 224 T CA 1.722 63.825 62.100 0.005 0.000 1.148 224 T CB -0.228 68.674 68.868 0.056 0.000 0.863 224 T HN 0.403 nan 8.240 nan 0.000 0.436 225 E N -0.397 119.767 120.200 -0.060 0.000 2.051 225 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 225 E C 2.042 178.602 176.600 -0.066 0.000 0.991 225 E CA 1.012 57.385 56.400 -0.044 0.000 0.799 225 E CB -0.229 29.462 29.700 -0.015 0.000 0.748 225 E HN 0.594 nan 8.360 nan 0.000 0.449 226 Y N 1.278 121.452 120.300 -0.211 0.000 2.097 226 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 226 Y C 2.017 177.755 175.900 -0.270 0.000 1.152 226 Y CA 2.036 59.998 58.100 -0.231 0.000 1.136 226 Y CB -0.251 38.060 38.460 -0.249 0.000 0.975 226 Y HN 0.057 nan 8.280 nan 0.000 0.498 227 I N -0.133 120.283 120.570 -0.257 0.000 2.208 227 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 227 I C 2.420 178.333 176.117 -0.339 0.000 1.097 227 I CA 1.777 62.836 61.300 -0.402 0.000 1.363 227 I CB -0.496 37.395 38.000 -0.183 0.000 1.051 227 I HN 0.275 nan 8.210 nan 0.000 0.413 228 Q N 1.244 120.945 119.800 -0.165 0.000 2.124 228 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 228 Q C 2.261 178.226 176.000 -0.058 0.000 0.977 228 Q CA 1.590 57.371 55.803 -0.037 0.000 0.850 228 Q CB -0.036 28.680 28.738 -0.037 0.000 0.901 228 Q HN 0.346 nan 8.270 nan 0.000 0.429 229 R N -0.204 120.169 120.500 -0.211 0.000 2.115 229 R HA -0.063 4.277 4.340 -0.000 0.000 0.230 229 R C 1.799 177.874 176.300 -0.375 0.000 1.111 229 R CA 1.049 57.000 56.100 -0.248 0.000 0.976 229 R CB -0.165 29.949 30.300 -0.310 0.000 0.870 229 R HN 0.109 nan 8.270 nan 0.000 0.445 230 K N 1.351 121.387 120.400 -0.608 0.000 2.148 230 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 230 K C 1.846 178.247 176.600 -0.332 0.000 1.050 230 K CA 1.258 57.146 56.287 -0.665 0.000 0.942 230 K CB -0.034 31.863 32.500 -1.006 0.000 0.724 230 K HN 0.205 nan 8.250 nan 0.000 0.446 231 K N -0.902 119.343 120.400 -0.258 0.000 2.137 231 K HA 0.085 4.404 4.320 -0.000 0.000 0.202 231 K C -0.018 176.340 176.600 -0.404 0.000 1.052 231 K CA 0.591 56.724 56.287 -0.257 0.000 0.961 231 K CB 0.209 32.598 32.500 -0.186 0.000 0.741 231 K HN -0.022 nan 8.250 nan 0.000 0.452 232 F N 1.554 121.437 119.950 -0.112 0.000 2.550 232 F HA 0.277 4.804 4.527 -0.000 0.000 0.348 232 F C -2.534 173.212 175.800 -0.090 0.000 1.219 232 F CA -2.787 55.167 58.000 -0.075 0.000 1.203 232 F CB 1.002 39.962 39.000 -0.065 0.000 1.436 232 F HN -0.240 nan 8.300 nan 0.000 0.541 233 P HA 0.056 nan 4.420 nan 0.000 0.266 233 P C -1.827 175.484 177.300 0.018 0.000 1.215 233 P CA -1.115 61.977 63.100 -0.014 0.000 0.763 233 P CB 0.523 32.212 31.700 -0.018 0.000 0.806 234 P HA -0.168 nan 4.420 nan 0.000 0.220 234 P C 0.719 178.024 177.300 0.010 0.000 1.148 234 P CA 1.389 64.493 63.100 0.007 0.000 0.803 234 P CB -0.009 31.686 31.700 -0.008 0.000 0.782 235 D N -1.164 119.241 120.400 0.007 0.000 2.349 235 D HA -0.085 4.555 4.640 -0.000 0.000 0.224 235 D C 0.376 176.686 176.300 0.017 0.000 1.029 235 D CA -0.118 53.889 54.000 0.012 0.000 0.879 235 D CB -1.089 39.720 40.800 0.014 0.000 0.906 235 D HN -0.045 nan 8.370 nan 0.000 0.528 236 N N -0.115 118.597 118.700 0.021 0.000 2.753 236 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 236 N C -0.247 175.276 175.510 0.022 0.000 1.097 236 N CA 1.063 54.127 53.050 0.023 0.000 0.786 236 N CB -1.845 36.656 38.487 0.022 0.000 1.137 236 N HN 0.585 nan 8.380 nan 0.000 0.566 237 S N -0.692 115.024 115.700 0.027 0.000 2.626 237 S HA 0.628 5.097 4.470 -0.000 0.000 0.257 237 S C 0.781 175.404 174.600 0.038 0.000 1.288 237 S CA -0.196 58.026 58.200 0.037 0.000 0.980 237 S CB 1.447 64.682 63.200 0.058 0.000 0.975 237 S HN 0.448 nan 8.310 nan 0.000 0.577 238 A N 1.816 124.664 122.820 0.047 0.000 2.477 238 A HA 0.531 4.850 4.320 -0.000 0.000 0.246 238 A C -2.045 175.591 177.584 0.086 0.000 1.078 238 A CA -1.329 50.735 52.037 0.044 0.000 0.770 238 A CB -0.989 18.032 19.000 0.036 0.000 1.011 238 A HN 0.708 nan 8.150 nan 0.000 0.494 239 P HA 0.078 nan 4.420 nan 0.000 0.269 239 P C -0.689 176.752 177.300 0.235 0.000 1.215 239 P CA 0.149 63.296 63.100 0.079 0.000 0.780 239 P CB 0.163 31.845 31.700 -0.029 0.000 0.898 240 Y N 0.287 120.607 120.300 0.034 0.000 2.397 240 Y HA 0.346 4.896 4.550 -0.000 0.000 0.335 240 Y C 1.733 177.733 175.900 0.168 0.000 1.213 240 Y CA 0.056 58.232 58.100 0.126 0.000 1.391 240 Y CB -0.200 38.384 38.460 0.206 0.000 1.293 240 Y HN 0.409 nan 8.280 nan 0.000 0.557 241 G N 0.616 109.545 108.800 0.216 0.000 2.539 241 G HA2 0.513 4.473 3.960 -0.000 0.000 0.258 241 G HA3 0.513 4.473 3.960 -0.000 0.000 0.258 241 G C -1.042 173.875 174.900 0.028 0.000 1.202 241 G CA -0.256 44.907 45.100 0.105 0.000 0.851 241 G HN 0.803 nan 8.290 nan 0.000 0.556 242 A N 1.556 124.299 122.820 -0.128 0.000 2.337 242 A HA 0.888 5.208 4.320 -0.000 0.000 0.329 242 A C -0.102 177.363 177.584 -0.198 0.000 1.146 242 A CA -0.765 51.009 52.037 -0.439 0.000 0.800 242 A CB 1.293 19.967 19.000 -0.543 0.000 1.220 242 A HN 0.543 nan 8.150 nan 0.000 0.472 243 R N 0.677 121.083 120.500 -0.155 0.000 2.564 243 R HA 0.400 4.740 4.340 -0.000 0.000 0.284 243 R C -2.305 174.071 176.300 0.126 0.000 1.031 243 R CA -0.425 55.668 56.100 -0.013 0.000 0.904 243 R CB 1.550 31.847 30.300 -0.006 0.000 1.199 243 R HN 0.797 nan 8.270 nan 0.000 0.443 244 Y N 2.170 122.465 120.300 -0.007 0.000 2.379 244 Y HA 0.143 4.693 4.550 -0.000 0.000 0.342 244 Y C 0.415 176.355 175.900 0.067 0.000 1.126 244 Y CA -0.387 57.748 58.100 0.059 0.000 1.310 244 Y CB 0.843 39.331 38.460 0.046 0.000 1.115 244 Y HN 0.350 nan 8.280 nan 0.000 0.505 245 V N 3.487 123.310 119.914 -0.151 0.000 2.490 245 V HA -0.073 4.047 4.120 -0.000 0.000 0.250 245 V C 1.813 177.780 176.094 -0.212 0.000 1.061 245 V CA 2.443 64.665 62.300 -0.130 0.000 1.064 245 V CB -0.839 30.921 31.823 -0.105 0.000 0.670 245 V HN 1.235 nan 8.190 nan 0.000 0.461 246 G N -0.331 108.146 108.800 -0.538 0.000 2.157 246 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.248 246 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.248 246 G C 0.247 175.059 174.900 -0.148 0.000 0.979 246 G CA 0.266 45.126 45.100 -0.401 0.000 0.650 246 G HN 0.529 nan 8.290 nan 0.000 0.529 247 S N 0.084 115.695 115.700 -0.148 0.000 2.596 247 S HA 0.550 5.020 4.470 -0.000 0.000 0.318 247 S C 1.136 175.660 174.600 -0.128 0.000 1.097 247 S CA 0.087 58.243 58.200 -0.073 0.000 1.080 247 S CB 1.468 64.635 63.200 -0.055 0.000 0.991 247 S HN 0.383 nan 8.310 nan 0.000 0.471 248 M N 3.759 123.304 119.600 -0.092 0.000 2.106 248 M HA -0.139 4.341 4.480 -0.000 0.000 0.259 248 M C 1.366 177.444 176.300 -0.371 0.000 1.068 248 M CA 2.100 57.262 55.300 -0.231 0.000 1.100 248 M CB -0.252 32.279 32.600 -0.115 0.000 1.351 248 M HN 0.585 nan 8.290 nan 0.000 0.404 249 V N 0.617 120.360 119.914 -0.285 0.000 2.332 249 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 249 V C 2.643 178.523 176.094 -0.357 0.000 1.055 249 V CA 1.959 64.012 62.300 -0.411 0.000 1.038 249 V CB -1.549 30.094 31.823 -0.300 0.000 0.651 249 V HN 0.659 nan 8.190 nan 0.000 0.450 250 A N -0.353 122.337 122.820 -0.217 0.000 1.898 250 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 250 A C 2.063 179.566 177.584 -0.135 0.000 1.181 250 A CA 1.825 53.785 52.037 -0.129 0.000 0.620 250 A CB -0.536 18.414 19.000 -0.083 0.000 0.819 250 A HN 0.530 nan 8.150 nan 0.000 0.442 251 D N -0.281 119.988 120.400 -0.220 0.000 2.117 251 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 251 D C 2.113 178.253 176.300 -0.268 0.000 0.982 251 D CA 1.388 55.272 54.000 -0.193 0.000 0.828 251 D CB -0.217 40.481 40.800 -0.171 0.000 0.967 251 D HN 0.214 nan 8.370 nan 0.000 0.464 252 V N 0.688 120.317 119.914 -0.476 0.000 2.358 252 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 252 V C 2.337 178.321 176.094 -0.184 0.000 1.047 252 V CA 1.618 63.683 62.300 -0.392 0.000 1.035 252 V CB -0.556 30.971 31.823 -0.493 0.000 0.658 252 V HN 0.208 nan 8.190 nan 0.000 0.452 253 H N 0.535 119.440 119.070 -0.274 0.000 2.352 253 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 253 H C 2.466 177.795 175.328 0.002 0.000 1.097 253 H CA 2.279 58.290 56.048 -0.062 0.000 1.311 253 H CB -0.114 29.645 29.762 -0.005 0.000 1.377 253 H HN 0.220 nan 8.280 nan 0.000 0.504 254 R N -0.521 119.952 120.500 -0.044 0.000 2.081 254 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 254 R C 1.879 178.175 176.300 -0.007 0.000 1.131 254 R CA 1.863 57.938 56.100 -0.042 0.000 0.960 254 R CB -0.326 29.971 30.300 -0.006 0.000 0.856 254 R HN 0.374 nan 8.270 nan 0.000 0.436 255 T N 1.970 116.527 114.554 0.005 0.000 2.684 255 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 255 T C 1.706 176.416 174.700 0.016 0.000 1.036 255 T CA 1.443 63.575 62.100 0.053 0.000 1.148 255 T CB -0.288 68.623 68.868 0.071 0.000 0.863 255 T HN 0.174 nan 8.240 nan 0.000 0.436 256 L N 1.113 122.314 121.223 -0.037 0.000 1.994 256 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 256 L C 2.534 179.353 176.870 -0.086 0.000 1.071 256 L CA 1.579 56.389 54.840 -0.049 0.000 0.745 256 L CB -0.843 41.194 42.059 -0.036 0.000 0.892 256 L HN 0.159 nan 8.230 nan 0.000 0.431 257 V N -1.745 118.069 119.914 -0.167 0.000 2.488 257 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 257 V C 1.987 178.089 176.094 0.013 0.000 1.046 257 V CA 1.725 63.954 62.300 -0.118 0.000 1.053 257 V CB -0.250 31.455 31.823 -0.196 0.000 0.679 257 V HN 0.672 nan 8.190 nan 0.000 0.458 258 Y N 0.778 121.022 120.300 -0.093 0.000 2.442 258 Y HA 0.535 5.085 4.550 -0.000 0.000 0.250 258 Y C 0.988 176.862 175.900 -0.044 0.000 1.113 258 Y CA 0.480 58.544 58.100 -0.060 0.000 1.273 258 Y CB 0.555 38.984 38.460 -0.051 0.000 1.138 258 Y HN 0.482 nan 8.280 nan 0.000 0.522 259 G N 0.103 108.915 108.800 0.021 0.000 2.757 259 G HA2 0.341 4.301 3.960 -0.000 0.000 0.638 259 G HA3 0.341 4.301 3.960 -0.000 0.000 0.638 259 G C 0.107 175.058 174.900 0.086 0.000 1.344 259 G CA -0.378 44.719 45.100 -0.006 0.000 0.855 259 G HN 1.331 nan 8.290 nan 0.000 0.537 260 G N -1.250 107.611 108.800 0.101 0.000 2.337 260 G HA2 0.439 4.399 3.960 -0.000 0.000 0.197 260 G HA3 0.439 4.399 3.960 -0.000 0.000 0.197 260 G C -0.546 174.498 174.900 0.239 0.000 1.238 260 G CA 0.175 45.391 45.100 0.194 0.000 1.119 260 G HN 2.268 nan 8.290 nan 0.000 0.514 261 I N -0.566 120.191 120.570 0.311 0.000 2.722 261 I HA 0.764 4.934 4.170 -0.000 0.000 0.295 261 I C -1.539 174.778 176.117 0.334 0.000 1.161 261 I CA -1.262 60.212 61.300 0.291 0.000 1.032 261 I CB 1.872 40.044 38.000 0.286 0.000 1.244 261 I HN 0.805 nan 8.210 nan 0.000 0.421 262 F N 8.082 128.120 119.950 0.146 0.000 2.507 262 F HA 0.737 5.264 4.527 -0.000 0.000 0.325 262 F C -1.398 174.482 175.800 0.133 0.000 1.116 262 F CA -0.567 57.526 58.000 0.155 0.000 0.930 262 F CB 1.661 40.738 39.000 0.128 0.000 1.146 262 F HN 0.290 nan 8.300 nan 0.000 0.447 263 M N 6.509 125.726 119.600 -0.637 0.000 2.393 263 M HA 0.322 4.802 4.480 -0.000 0.000 0.299 263 M C -1.935 174.006 176.300 -0.599 0.000 1.103 263 M CA -0.688 54.333 55.300 -0.465 0.000 0.910 263 M CB 2.461 34.902 32.600 -0.266 0.000 1.659 263 M HN 0.612 nan 8.290 nan 0.000 0.445 264 Y N 4.284 124.373 120.300 -0.352 0.000 2.544 264 Y HA 0.423 4.973 4.550 -0.000 0.000 0.347 264 Y C -2.698 173.152 175.900 -0.084 0.000 1.089 264 Y CA -1.982 56.022 58.100 -0.160 0.000 1.230 264 Y CB 0.883 39.334 38.460 -0.014 0.000 1.101 264 Y HN 0.334 nan 8.280 nan 0.000 0.641 265 P HA 0.398 nan 4.420 nan 0.000 0.282 265 P C -0.512 176.868 177.300 0.133 0.000 1.287 265 P CA -0.433 62.701 63.100 0.057 0.000 0.792 265 P CB 1.315 32.983 31.700 -0.054 0.000 1.163 266 A N 1.332 124.208 122.820 0.092 0.000 2.445 266 A HA 0.323 4.643 4.320 -0.000 0.000 0.242 266 A C 0.643 178.281 177.584 0.091 0.000 1.075 266 A CA -0.003 52.082 52.037 0.081 0.000 0.777 266 A CB -0.639 18.394 19.000 0.055 0.000 1.013 266 A HN 0.821 nan 8.150 nan 0.000 0.493 267 N N 0.746 119.465 118.700 0.033 0.000 3.379 267 N HA 0.220 4.960 4.740 -0.000 0.000 0.350 267 N C 0.552 176.056 175.510 -0.010 0.000 1.553 267 N CA -0.286 52.751 53.050 -0.021 0.000 0.712 267 N CB 0.709 39.050 38.487 -0.243 0.000 1.880 267 N HN 0.482 nan 8.380 nan 0.000 0.648 268 K N 0.369 120.760 120.400 -0.016 0.000 2.044 268 K HA -0.035 4.284 4.320 -0.000 0.000 0.204 268 K C 1.678 178.284 176.600 0.009 0.000 1.049 268 K CA 0.956 57.249 56.287 0.009 0.000 0.945 268 K CB -0.235 32.281 32.500 0.027 0.000 0.724 268 K HN 0.562 nan 8.250 nan 0.000 0.440 269 K N 0.218 120.620 120.400 0.004 0.000 2.147 269 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 269 K C -0.151 176.449 176.600 0.001 0.000 1.049 269 K CA 1.054 57.349 56.287 0.013 0.000 0.936 269 K CB 0.043 32.562 32.500 0.033 0.000 0.722 269 K HN 0.046 nan 8.250 nan 0.000 0.446 270 S N -0.217 115.476 115.700 -0.012 0.000 2.653 270 S HA 0.269 4.739 4.470 -0.000 0.000 0.268 270 S C -2.551 172.051 174.600 0.004 0.000 1.153 270 S CA -1.264 56.933 58.200 -0.005 0.000 1.036 270 S CB 1.825 65.015 63.200 -0.015 0.000 1.103 270 S HN 0.019 nan 8.310 nan 0.000 0.466 271 P HA 0.068 nan 4.420 nan 0.000 0.237 271 P C 0.356 177.662 177.300 0.010 0.000 1.178 271 P CA 0.451 63.561 63.100 0.017 0.000 0.766 271 P CB 0.126 31.836 31.700 0.016 0.000 0.876 272 K N -0.190 120.210 120.400 0.001 0.000 2.372 272 K HA 0.333 4.653 4.320 -0.000 0.000 0.200 272 K C 1.178 177.770 176.600 -0.013 0.000 1.022 272 K CA 0.278 56.560 56.287 -0.009 0.000 1.125 272 K CB 0.314 32.805 32.500 -0.015 0.000 0.855 272 K HN 0.182 nan 8.250 nan 0.000 0.524 273 G N 2.083 110.885 108.800 0.004 0.000 2.796 273 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.571 273 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.571 273 G C 0.263 175.118 174.900 -0.076 0.000 1.370 273 G CA 0.121 45.228 45.100 0.011 0.000 0.856 273 G HN 0.223 nan 8.290 nan 0.000 0.538 274 K N -0.975 119.279 120.400 -0.243 0.000 2.287 274 K HA 0.309 4.629 4.320 -0.000 0.000 0.199 274 K C 1.286 177.698 176.600 -0.313 0.000 1.061 274 K CA -0.110 55.970 56.287 -0.344 0.000 0.976 274 K CB -0.055 32.059 32.500 -0.644 0.000 0.898 274 K HN 0.493 nan 8.250 nan 0.000 0.492 275 L N 3.588 124.591 121.223 -0.367 0.000 2.426 275 L HA 0.158 4.498 4.340 -0.000 0.000 0.271 275 L C 0.211 176.987 176.870 -0.158 0.000 1.169 275 L CA -0.596 54.116 54.840 -0.213 0.000 0.836 275 L CB 0.562 42.545 42.059 -0.127 0.000 1.112 275 L HN 0.160 nan 8.230 nan 0.000 0.465 276 R N 2.378 122.768 120.500 -0.183 0.000 2.340 276 R HA 0.079 4.419 4.340 -0.000 0.000 0.300 276 R C 0.794 176.892 176.300 -0.336 0.000 1.069 276 R CA -0.552 55.361 56.100 -0.312 0.000 0.984 276 R CB 0.893 30.829 30.300 -0.606 0.000 1.003 276 R HN 0.502 nan 8.270 nan 0.000 0.459 277 L N 4.067 125.136 121.223 -0.258 0.000 2.017 277 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 277 L C 1.892 178.654 176.870 -0.179 0.000 1.073 277 L CA 1.860 56.599 54.840 -0.169 0.000 0.745 277 L CB -0.369 41.627 42.059 -0.105 0.000 0.894 277 L HN 0.605 nan 8.230 nan 0.000 0.432 278 L N -1.169 119.892 121.223 -0.272 0.000 2.093 278 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 278 L C 1.743 178.621 176.870 0.014 0.000 1.085 278 L CA 1.533 56.317 54.840 -0.093 0.000 0.755 278 L CB -0.679 41.385 42.059 0.008 0.000 0.904 278 L HN 0.553 nan 8.230 nan 0.000 0.435 279 Y N -3.463 116.869 120.300 0.054 0.000 2.675 279 Y HA 0.415 4.965 4.550 -0.000 0.000 0.248 279 Y C 1.391 177.324 175.900 0.056 0.000 1.161 279 Y CA -0.632 57.506 58.100 0.064 0.000 1.203 279 Y CB -0.235 38.251 38.460 0.043 0.000 1.262 279 Y HN -0.002 nan 8.280 nan 0.000 0.544 280 E N -0.263 119.919 120.200 -0.030 0.000 3.249 280 E HA 0.075 4.425 4.350 -0.000 0.000 0.184 280 E C 1.359 177.957 176.600 -0.003 0.000 1.163 280 E CA 0.760 57.166 56.400 0.010 0.000 1.353 280 E CB -0.224 29.466 29.700 -0.017 0.000 1.466 280 E HN 0.304 nan 8.360 nan 0.000 0.502 281 C N 1.448 120.729 119.300 -0.030 0.000 2.453 281 C HA -0.041 4.419 4.460 -0.000 0.000 0.277 281 C C 2.430 177.439 174.990 0.031 0.000 1.262 281 C CA 0.934 59.957 59.018 0.009 0.000 1.718 281 C CB -1.234 26.502 27.740 -0.006 0.000 2.031 281 C HN 0.458 nan 8.230 nan 0.000 0.480 282 N N 0.987 119.705 118.700 0.030 0.000 2.058 282 N HA -0.108 4.632 4.740 -0.000 0.000 0.191 282 N C -0.999 174.559 175.510 0.079 0.000 1.037 282 N CA 1.377 54.470 53.050 0.072 0.000 0.848 282 N CB -0.701 37.848 38.487 0.103 0.000 1.021 282 N HN 0.389 nan 8.380 nan 0.000 0.422 283 P HA -0.141 nan 4.420 nan 0.000 0.215 283 P C 1.132 178.473 177.300 0.069 0.000 1.153 283 P CA 1.254 64.360 63.100 0.011 0.000 0.853 283 P CB 0.108 31.791 31.700 -0.027 0.000 0.788 284 M N -1.337 118.298 119.600 0.059 0.000 2.254 284 M HA -0.001 4.479 4.480 -0.000 0.000 0.265 284 M C 2.086 178.434 176.300 0.081 0.000 1.066 284 M CA 1.476 56.812 55.300 0.059 0.000 1.123 284 M CB -1.925 30.672 32.600 -0.006 0.000 1.388 284 M HN -0.111 nan 8.290 nan 0.000 0.425 285 A N -0.863 122.010 122.820 0.089 0.000 1.930 285 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 285 A C 2.168 179.811 177.584 0.098 0.000 1.175 285 A CA 1.198 53.286 52.037 0.086 0.000 0.627 285 A CB -1.020 18.030 19.000 0.083 0.000 0.815 285 A HN 0.472 nan 8.150 nan 0.000 0.443 286 Y N 0.519 120.822 120.300 0.006 0.000 2.163 286 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 286 Y C 2.395 178.293 175.900 -0.003 0.000 1.136 286 Y CA 1.957 60.054 58.100 -0.004 0.000 1.147 286 Y CB -0.296 38.147 38.460 -0.029 0.000 0.987 286 Y HN 0.067 nan 8.280 nan 0.000 0.509 287 V N 0.304 120.304 119.914 0.142 0.000 2.282 287 V HA -0.410 3.710 4.120 -0.000 0.000 0.249 287 V C 2.452 178.542 176.094 -0.008 0.000 1.057 287 V CA 2.183 64.520 62.300 0.063 0.000 1.032 287 V CB -0.683 31.223 31.823 0.138 0.000 0.645 287 V HN 0.456 nan 8.190 nan 0.000 0.447 288 M N -0.602 119.009 119.600 0.018 0.000 2.080 288 M HA -0.184 4.296 4.480 -0.000 0.000 0.260 288 M C 2.225 178.501 176.300 -0.041 0.000 1.068 288 M CA 1.786 57.088 55.300 0.003 0.000 1.109 288 M CB -1.165 31.451 32.600 0.027 0.000 1.342 288 M HN 0.461 nan 8.290 nan 0.000 0.405 289 E N -0.270 119.885 120.200 -0.075 0.000 2.150 289 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 289 E C 1.942 178.451 176.600 -0.153 0.000 0.985 289 E CA 0.706 57.044 56.400 -0.103 0.000 0.814 289 E CB 0.012 29.647 29.700 -0.108 0.000 0.752 289 E HN 0.345 nan 8.360 nan 0.000 0.466 290 K N 0.211 120.468 120.400 -0.238 0.000 2.283 290 K HA -0.024 4.296 4.320 -0.000 0.000 0.202 290 K C 1.585 178.120 176.600 -0.109 0.000 1.048 290 K CA 0.688 56.843 56.287 -0.220 0.000 0.948 290 K CB 0.102 32.414 32.500 -0.312 0.000 0.742 290 K HN 0.031 nan 8.250 nan 0.000 0.458 291 A N 0.081 122.854 122.820 -0.078 0.000 2.307 291 A HA 0.347 4.667 4.320 -0.000 0.000 0.218 291 A C 1.183 178.744 177.584 -0.039 0.000 1.228 291 A CA 0.706 52.715 52.037 -0.046 0.000 0.857 291 A CB -0.107 18.877 19.000 -0.028 0.000 0.897 291 A HN 0.323 nan 8.150 nan 0.000 0.495 292 G N -1.918 106.855 108.800 -0.044 0.000 2.141 292 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.242 292 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.242 292 G C 0.664 175.552 174.900 -0.019 0.000 0.982 292 G CA 0.317 45.399 45.100 -0.031 0.000 0.662 292 G HN 1.324 nan 8.290 nan 0.000 0.527 293 G N -1.165 107.625 108.800 -0.017 0.000 2.671 293 G HA2 0.800 4.760 3.960 -0.000 0.000 0.275 293 G HA3 0.800 4.760 3.960 -0.000 0.000 0.275 293 G C -0.302 174.597 174.900 -0.001 0.000 1.368 293 G CA -1.006 44.094 45.100 0.000 0.000 1.044 293 G HN 0.647 nan 8.290 nan 0.000 0.543 294 L N -0.780 120.450 121.223 0.012 0.000 2.333 294 L HA 0.750 5.090 4.340 -0.000 0.000 0.263 294 L C -0.284 176.599 176.870 0.021 0.000 1.014 294 L CA -1.118 53.728 54.840 0.009 0.000 0.820 294 L CB 2.501 44.564 42.059 0.006 0.000 1.352 294 L HN 0.649 nan 8.230 nan 0.000 0.421 295 A N 0.891 123.721 122.820 0.016 0.000 2.530 295 A HA 0.633 4.953 4.320 -0.000 0.000 0.279 295 A C -0.741 176.846 177.584 0.006 0.000 1.109 295 A CA -0.346 51.708 52.037 0.027 0.000 0.763 295 A CB 1.655 20.681 19.000 0.044 0.000 1.257 295 A HN 0.571 nan 8.150 nan 0.000 0.424 296 T N 0.017 114.563 114.554 -0.014 0.000 2.916 296 T HA 0.581 4.931 4.350 -0.000 0.000 0.292 296 T C 1.250 175.905 174.700 -0.075 0.000 1.064 296 T CA 0.488 62.557 62.100 -0.051 0.000 1.011 296 T CB 1.487 70.307 68.868 -0.080 0.000 1.152 296 T HN 1.139 nan 8.240 nan 0.000 0.510 297 T N -0.645 113.845 114.554 -0.108 0.000 3.100 297 T HA 0.392 4.742 4.350 -0.000 0.000 0.253 297 T C 1.566 176.103 174.700 -0.272 0.000 1.118 297 T CA 1.012 63.032 62.100 -0.133 0.000 1.058 297 T CB -0.139 68.660 68.868 -0.116 0.000 0.953 297 T HN 1.496 nan 8.240 nan 0.000 0.515 298 G N 1.144 109.725 108.800 -0.365 0.000 2.278 298 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.210 298 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.210 298 G C 0.825 175.348 174.900 -0.628 0.000 1.000 298 G CA 0.208 44.836 45.100 -0.786 0.000 0.635 298 G HN 0.521 nan 8.290 nan 0.000 0.495 299 K N 0.410 120.598 120.400 -0.353 0.000 2.474 299 K HA 0.342 4.662 4.320 -0.000 0.000 0.202 299 K C 0.619 177.147 176.600 -0.119 0.000 1.248 299 K CA 0.890 57.053 56.287 -0.206 0.000 0.946 299 K CB 0.759 33.164 32.500 -0.159 0.000 1.102 299 K HN 0.676 nan 8.250 nan 0.000 0.541 300 E N -0.436 119.699 120.200 -0.107 0.000 2.430 300 E HA 0.579 4.929 4.350 -0.000 0.000 0.279 300 E C -1.425 175.143 176.600 -0.053 0.000 1.003 300 E CA -1.259 55.103 56.400 -0.063 0.000 0.801 300 E CB 1.391 31.063 29.700 -0.046 0.000 1.313 300 E HN -0.052 nan 8.360 nan 0.000 0.459 301 A N 1.561 124.363 122.820 -0.030 0.000 2.488 301 A HA 0.249 4.569 4.320 -0.000 0.000 0.249 301 A C 1.133 178.714 177.584 -0.005 0.000 1.083 301 A CA -0.350 51.679 52.037 -0.014 0.000 0.768 301 A CB 0.503 19.503 19.000 -0.000 0.000 1.017 301 A HN 0.507 nan 8.150 nan 0.000 0.496 302 V N 3.439 123.354 119.914 0.002 0.000 2.324 302 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 302 V C 2.327 178.441 176.094 0.033 0.000 1.060 302 V CA 2.334 64.642 62.300 0.014 0.000 1.042 302 V CB -0.864 30.974 31.823 0.026 0.000 0.650 302 V HN 0.845 nan 8.190 nan 0.000 0.450 303 L N -0.261 120.993 121.223 0.052 0.000 2.362 303 L HA -0.114 4.226 4.340 -0.000 0.000 0.219 303 L C 1.670 178.581 176.870 0.068 0.000 1.134 303 L CA 1.038 55.928 54.840 0.082 0.000 0.807 303 L CB -0.476 41.647 42.059 0.106 0.000 0.927 303 L HN 0.386 nan 8.230 nan 0.000 0.447 304 D N -0.146 120.278 120.400 0.040 0.000 2.349 304 D HA 0.196 4.836 4.640 -0.000 0.000 0.214 304 D C 0.807 177.117 176.300 0.017 0.000 1.063 304 D CA 0.138 54.157 54.000 0.031 0.000 0.847 304 D CB 0.529 41.341 40.800 0.021 0.000 0.933 304 D HN 0.241 nan 8.370 nan 0.000 0.513 305 I N 1.504 122.082 120.570 0.012 0.000 2.618 305 I HA -0.060 4.110 4.170 -0.000 0.000 0.284 305 I C 0.263 176.378 176.117 -0.004 0.000 1.146 305 I CA -0.020 61.279 61.300 -0.002 0.000 1.425 305 I CB 1.083 39.078 38.000 -0.009 0.000 1.383 305 I HN -0.348 nan 8.210 nan 0.000 0.562 306 V N 8.837 128.744 119.914 -0.012 0.000 2.318 306 V HA 0.238 4.358 4.120 -0.000 0.000 0.271 306 V C -1.841 174.235 176.094 -0.031 0.000 1.030 306 V CA -1.536 60.751 62.300 -0.022 0.000 0.844 306 V CB 0.634 32.444 31.823 -0.021 0.000 1.015 306 V HN 0.616 nan 8.190 nan 0.000 0.460 307 P HA 0.258 nan 4.420 nan 0.000 0.274 307 P C 0.573 177.845 177.300 -0.047 0.000 1.231 307 P CA -0.107 62.965 63.100 -0.047 0.000 0.790 307 P CB 0.929 32.591 31.700 -0.063 0.000 0.951 308 T N -3.954 110.577 114.554 -0.039 0.000 3.004 308 T HA 0.177 4.527 4.350 -0.000 0.000 0.266 308 T C -0.028 174.653 174.700 -0.031 0.000 0.986 308 T CA -0.015 62.066 62.100 -0.033 0.000 0.902 308 T CB 0.019 68.874 68.868 -0.023 0.000 1.118 308 T HN 0.376 nan 8.240 nan 0.000 0.522 309 D N 1.040 121.420 120.400 -0.033 0.000 2.879 309 D HA 0.305 4.945 4.640 -0.000 0.000 0.236 309 D C 1.224 177.492 176.300 -0.054 0.000 1.171 309 D CA -0.994 52.990 54.000 -0.026 0.000 0.868 309 D CB 1.868 42.670 40.800 0.004 0.000 1.598 309 D HN 0.253 nan 8.370 nan 0.000 0.497 310 I N 0.903 121.412 120.570 -0.103 0.000 2.567 310 I HA -0.089 4.081 4.170 -0.000 0.000 0.257 310 I C 0.522 176.515 176.117 -0.207 0.000 1.184 310 I CA 1.011 62.197 61.300 -0.189 0.000 1.451 310 I CB -0.114 37.709 38.000 -0.294 0.000 1.089 310 I HN 0.252 nan 8.210 nan 0.000 0.441 311 H N 1.439 120.537 119.070 0.047 0.000 2.505 311 H HA 0.303 4.859 4.556 -0.000 0.000 0.286 311 H C 0.273 175.581 175.328 -0.034 0.000 1.072 311 H CA -0.323 55.753 56.048 0.048 0.000 1.141 311 H CB -0.114 29.694 29.762 0.078 0.000 1.550 311 H HN 0.545 nan 8.280 nan 0.000 0.547 312 Q N 1.632 121.447 119.800 0.024 0.000 2.386 312 Q HA 0.041 4.381 4.340 -0.000 0.000 0.282 312 Q C -0.143 175.820 176.000 -0.062 0.000 1.050 312 Q CA 0.260 56.052 55.803 -0.018 0.000 0.918 312 Q CB 0.768 29.482 28.738 -0.039 0.000 1.266 312 Q HN 0.346 nan 8.270 nan 0.000 0.423 313 R N 1.068 121.536 120.500 -0.053 0.000 2.674 313 R HA 0.828 5.168 4.340 -0.000 0.000 0.266 313 R C -1.227 175.035 176.300 -0.063 0.000 1.016 313 R CA -0.569 55.486 56.100 -0.075 0.000 1.062 313 R CB 1.747 32.007 30.300 -0.066 0.000 1.142 313 R HN 0.652 nan 8.270 nan 0.000 0.517 314 A N 1.675 124.456 122.820 -0.064 0.000 2.547 314 A HA 0.556 4.876 4.320 -0.000 0.000 0.297 314 A C -2.764 174.805 177.584 -0.025 0.000 1.056 314 A CA -1.717 50.294 52.037 -0.042 0.000 0.688 314 A CB 1.675 20.651 19.000 -0.039 0.000 1.282 314 A HN 0.385 nan 8.150 nan 0.000 0.400 315 P HA 0.549 nan 4.420 nan 0.000 0.272 315 P C -0.679 176.631 177.300 0.017 0.000 1.223 315 P CA -0.016 63.095 63.100 0.018 0.000 0.784 315 P CB 0.755 32.451 31.700 -0.007 0.000 0.923 316 I N 1.745 122.349 120.570 0.057 0.000 2.692 316 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 316 I C -1.598 174.555 176.117 0.060 0.000 1.200 316 I CA -0.903 60.436 61.300 0.066 0.000 1.036 316 I CB 1.333 39.407 38.000 0.123 0.000 1.258 316 I HN 0.156 nan 8.210 nan 0.000 0.421 317 I N 8.200 128.790 120.570 0.033 0.000 2.447 317 I HA 0.478 4.648 4.170 -0.000 0.000 0.287 317 I C -1.238 174.921 176.117 0.069 0.000 1.023 317 I CA -0.553 60.757 61.300 0.016 0.000 1.083 317 I CB 1.798 39.762 38.000 -0.059 0.000 1.245 317 I HN 0.410 nan 8.210 nan 0.000 0.434 318 L N 4.391 125.701 121.223 0.145 0.000 2.479 318 L HA 1.158 5.498 4.340 -0.000 0.000 0.255 318 L C -0.097 176.860 176.870 0.145 0.000 1.026 318 L CA -0.344 54.577 54.840 0.134 0.000 0.842 318 L CB 1.603 43.754 42.059 0.153 0.000 1.444 318 L HN 0.744 nan 8.230 nan 0.000 0.409 319 G N -0.618 108.243 108.800 0.102 0.000 2.270 319 G HA2 0.134 4.094 3.960 -0.000 0.000 0.268 319 G HA3 0.134 4.094 3.960 -0.000 0.000 0.268 319 G C -1.064 173.880 174.900 0.073 0.000 1.312 319 G CA -0.449 44.712 45.100 0.102 0.000 1.050 319 G HN 0.863 nan 8.290 nan 0.000 0.474 320 S N 3.058 118.806 115.700 0.081 0.000 2.546 320 S HA 0.308 4.778 4.470 -0.000 0.000 0.290 320 S C -0.639 173.996 174.600 0.058 0.000 1.290 320 S CA 0.205 58.441 58.200 0.060 0.000 1.069 320 S CB 1.490 64.732 63.200 0.069 0.000 0.846 320 S HN 0.560 nan 8.310 nan 0.000 0.495 321 P HA -0.163 nan 4.420 nan 0.000 0.215 321 P C 0.951 178.276 177.300 0.040 0.000 1.153 321 P CA 1.235 64.353 63.100 0.030 0.000 0.853 321 P CB 0.210 31.920 31.700 0.017 0.000 0.788 322 E N -0.349 119.882 120.200 0.052 0.000 2.106 322 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 322 E C 1.784 178.442 176.600 0.096 0.000 0.984 322 E CA 0.937 57.377 56.400 0.066 0.000 0.806 322 E CB -0.298 29.444 29.700 0.071 0.000 0.750 322 E HN 0.307 nan 8.360 nan 0.000 0.458 323 D N 0.305 120.783 120.400 0.130 0.000 2.084 323 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 323 D C 2.156 178.498 176.300 0.071 0.000 0.985 323 D CA 0.871 54.980 54.000 0.182 0.000 0.826 323 D CB -0.212 40.750 40.800 0.270 0.000 0.978 323 D HN 0.025 nan 8.370 nan 0.000 0.456 324 V N 1.271 121.204 119.914 0.031 0.000 2.343 324 V HA -0.212 3.907 4.120 -0.000 0.000 0.247 324 V C 2.548 178.618 176.094 -0.039 0.000 1.051 324 V CA 1.816 64.095 62.300 -0.035 0.000 1.036 324 V CB -0.797 31.022 31.823 -0.006 0.000 0.654 324 V HN 0.209 nan 8.190 nan 0.000 0.451 325 T N -0.547 114.008 114.554 0.001 0.000 2.746 325 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 325 T C 1.872 176.580 174.700 0.013 0.000 1.039 325 T CA 1.831 63.935 62.100 0.008 0.000 1.142 325 T CB -0.213 68.668 68.868 0.021 0.000 0.866 325 T HN 0.667 nan 8.240 nan 0.000 0.444 326 E N 0.375 120.596 120.200 0.034 0.000 2.085 326 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 326 E C 2.132 178.741 176.600 0.015 0.000 0.994 326 E CA 0.954 57.392 56.400 0.064 0.000 0.801 326 E CB -0.180 29.613 29.700 0.154 0.000 0.743 326 E HN 0.288 nan 8.360 nan 0.000 0.453 327 L N 0.789 121.926 121.223 -0.143 0.000 2.093 327 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 327 L C 2.066 178.924 176.870 -0.020 0.000 1.085 327 L CA 1.424 56.093 54.840 -0.286 0.000 0.755 327 L CB -0.441 41.218 42.059 -0.667 0.000 0.904 327 L HN 0.240 nan 8.230 nan 0.000 0.435 328 L N -0.637 120.592 121.223 0.011 0.000 2.083 328 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 328 L C 2.506 179.428 176.870 0.086 0.000 1.083 328 L CA 1.348 56.233 54.840 0.074 0.000 0.752 328 L CB -0.451 41.614 42.059 0.010 0.000 0.899 328 L HN 0.363 nan 8.230 nan 0.000 0.433 329 E N 0.110 120.339 120.200 0.049 0.000 2.110 329 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 329 E C 2.259 178.893 176.600 0.056 0.000 0.988 329 E CA 1.129 57.559 56.400 0.051 0.000 0.804 329 E CB -0.055 29.669 29.700 0.041 0.000 0.745 329 E HN 0.518 nan 8.360 nan 0.000 0.458 330 I N 0.246 120.828 120.570 0.020 0.000 2.179 330 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 330 I C 2.097 178.158 176.117 -0.093 0.000 1.088 330 I CA 1.246 62.522 61.300 -0.039 0.000 1.357 330 I CB -0.434 37.472 38.000 -0.157 0.000 1.051 330 I HN 0.095 nan 8.210 nan 0.000 0.409 331 Y N 1.349 121.579 120.300 -0.116 0.000 2.114 331 Y HA -0.333 4.217 4.550 -0.000 0.000 0.282 331 Y C 2.831 178.733 175.900 0.004 0.000 1.165 331 Y CA 1.871 59.911 58.100 -0.100 0.000 1.148 331 Y CB -0.602 37.801 38.460 -0.095 0.000 0.972 331 Y HN 0.209 nan 8.280 nan 0.000 0.504 332 Q N -0.208 119.695 119.800 0.173 0.000 2.124 332 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 332 Q C 2.340 178.409 176.000 0.114 0.000 0.977 332 Q CA 1.482 57.355 55.803 0.118 0.000 0.850 332 Q CB -0.174 28.611 28.738 0.078 0.000 0.901 332 Q HN 0.322 nan 8.270 nan 0.000 0.429 333 K N 0.167 120.646 120.400 0.132 0.000 2.026 333 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 333 K C 1.587 178.267 176.600 0.134 0.000 1.048 333 K CA 1.550 57.912 56.287 0.125 0.000 0.929 333 K CB -0.011 32.572 32.500 0.140 0.000 0.713 333 K HN 0.313 nan 8.250 nan 0.000 0.439 334 H N -0.064 119.002 119.070 -0.007 0.000 2.491 334 H HA 0.108 4.664 4.556 -0.000 0.000 0.290 334 H C 0.790 176.127 175.328 0.016 0.000 1.050 334 H CA 0.764 56.806 56.048 -0.010 0.000 1.309 334 H CB -0.135 29.604 29.762 -0.039 0.000 1.392 334 H HN 0.287 nan 8.280 nan 0.000 0.554 335 A N 0.000 122.914 122.820 0.156 0.000 2.254 335 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 335 A CA 0.000 52.098 52.037 0.102 0.000 0.836 335 A CB 0.000 19.059 19.000 0.099 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486