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 1p9q_1_C DATA FIRST_RESID 2 DATA SEQUENCE VSLDKAVIAR LRKGGEEFEV LVDPYLARDL KEGKEVNFED LLAAEEVFKD DATA SEQUENCE AKKGERASVD ELRKIFGTDD VFEIARKIIL EGEVQITAEQ RREMLEAKRK DATA SEQUENCE QIINFISRNT IDPXXXAPHP PSRIERALEE AKVHIDIFKS VEAQVKDIVK DATA SEQUENCE ALKPILPLKF EEMEIAIKIP PEHTGRAISA LYNFGGVTRE EWQRDGSWIC DATA SEQUENCE VMRIPSGMYG DLMDLLGKVA KGEALTKVLR RIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.111 176.094 0.028 0.000 1.182 2 V CA 0.000 62.315 62.300 0.025 0.000 1.235 2 V CB 0.000 31.838 31.823 0.024 0.000 1.184 3 S N 6.675 122.390 115.700 0.026 0.000 2.565 3 S HA 0.459 4.980 4.470 0.085 0.000 0.276 3 S C 1.135 175.748 174.600 0.021 0.000 1.326 3 S CA -0.303 57.911 58.200 0.024 0.000 1.045 3 S CB 1.245 64.456 63.200 0.020 0.000 0.918 3 S HN 1.001 nan 8.310 nan 0.000 0.505 4 L N 1.289 122.523 121.223 0.019 0.000 2.349 4 L HA -0.127 4.264 4.340 0.085 0.000 0.220 4 L C 1.229 178.097 176.870 -0.003 0.000 1.130 4 L CA 1.168 56.013 54.840 0.008 0.000 0.791 4 L CB -0.889 41.174 42.059 0.007 0.000 0.918 4 L HN 0.664 nan 8.230 nan 0.000 0.444 5 D N -0.444 119.958 120.400 0.004 0.000 2.323 5 D HA -0.071 4.620 4.640 0.085 0.000 0.209 5 D C 1.778 178.082 176.300 0.007 0.000 0.973 5 D CA 0.659 54.660 54.000 0.002 0.000 0.874 5 D CB 0.132 40.935 40.800 0.005 0.000 0.930 5 D HN 0.274 nan 8.370 nan 0.000 0.521 6 K N 0.156 120.565 120.400 0.015 0.000 2.380 6 K HA 0.362 4.733 4.320 0.085 0.000 0.198 6 K C 0.594 177.207 176.600 0.021 0.000 1.070 6 K CA -0.161 56.142 56.287 0.027 0.000 1.040 6 K CB 1.008 33.535 32.500 0.044 0.000 0.903 6 K HN 0.026 nan 8.250 nan 0.000 0.549 7 A N 2.032 124.859 122.820 0.011 0.000 2.425 7 A HA 0.322 4.693 4.320 0.085 0.000 0.242 7 A C 0.343 177.918 177.584 -0.015 0.000 1.077 7 A CA -0.358 51.680 52.037 0.001 0.000 0.781 7 A CB 0.245 19.247 19.000 0.004 0.000 1.020 7 A HN 0.078 nan 8.150 nan 0.000 0.494 8 V N 0.285 120.185 119.914 -0.023 0.000 3.019 8 V HA 0.740 4.911 4.120 0.085 0.000 0.317 8 V C -0.115 175.964 176.094 -0.025 0.000 1.094 8 V CA -1.035 61.247 62.300 -0.030 0.000 1.000 8 V CB 1.514 33.312 31.823 -0.041 0.000 1.060 8 V HN 0.710 nan 8.190 nan 0.000 0.443 9 I N 2.409 122.964 120.570 -0.024 0.000 2.396 9 I HA 0.668 4.888 4.170 0.085 0.000 0.292 9 I C 0.478 176.592 176.117 -0.007 0.000 0.999 9 I CA -0.315 60.978 61.300 -0.011 0.000 1.310 9 I CB 1.559 39.548 38.000 -0.017 0.000 1.404 9 I HN 0.959 nan 8.210 nan 0.000 0.496 10 A N 7.437 130.261 122.820 0.007 0.000 2.318 10 A HA 0.767 5.138 4.320 0.085 0.000 0.317 10 A C -0.466 177.141 177.584 0.039 0.000 1.159 10 A CA -0.676 51.359 52.037 -0.003 0.000 0.799 10 A CB 0.745 19.729 19.000 -0.026 0.000 1.194 10 A HN 0.853 nan 8.150 nan 0.000 0.479 11 R N 1.280 121.805 120.500 0.041 0.000 2.750 11 R HA 0.876 5.267 4.340 0.085 0.000 0.281 11 R C -1.631 174.727 176.300 0.096 0.000 0.972 11 R CA -0.815 55.334 56.100 0.082 0.000 0.912 11 R CB 1.593 31.929 30.300 0.059 0.000 1.187 11 R HN 0.520 nan 8.270 nan 0.000 0.464 12 L N 0.946 122.268 121.223 0.166 0.000 2.464 12 L HA 0.488 4.879 4.340 0.085 0.000 0.266 12 L C -1.112 175.899 176.870 0.234 0.000 0.965 12 L CA -0.716 54.239 54.840 0.191 0.000 0.833 12 L CB 2.227 44.436 42.059 0.250 0.000 1.296 12 L HN 0.776 nan 8.230 nan 0.000 0.405 13 R N 4.275 124.864 120.500 0.149 0.000 2.229 13 R HA 0.564 4.955 4.340 0.085 0.000 0.328 13 R C -1.078 175.301 176.300 0.132 0.000 1.009 13 R CA -0.462 55.708 56.100 0.117 0.000 0.864 13 R CB 0.741 31.072 30.300 0.050 0.000 1.085 13 R HN 0.726 nan 8.270 nan 0.000 0.453 14 K N 2.247 122.753 120.400 0.177 0.000 2.501 14 K HA 0.279 4.650 4.320 0.085 0.000 0.252 14 K C -0.436 176.207 176.600 0.072 0.000 0.934 14 K CA -0.122 56.215 56.287 0.085 0.000 0.797 14 K CB 1.697 34.175 32.500 -0.037 0.000 1.270 14 K HN 0.734 nan 8.250 nan 0.000 0.431 15 G N 2.228 111.029 108.800 0.001 0.000 2.356 15 G HA2 -0.231 3.780 3.960 0.085 0.000 0.296 15 G HA3 -0.231 3.780 3.960 0.085 0.000 0.296 15 G C 0.767 175.675 174.900 0.014 0.000 1.022 15 G CA 0.959 46.059 45.100 -0.001 0.000 0.961 15 G HN 1.435 nan 8.290 nan 0.000 0.510 16 G N -1.915 106.889 108.800 0.007 0.000 2.184 16 G HA2 -0.232 3.779 3.960 0.085 0.000 0.264 16 G HA3 -0.232 3.779 3.960 0.085 0.000 0.264 16 G C 0.140 175.018 174.900 -0.036 0.000 0.975 16 G CA 1.111 46.205 45.100 -0.009 0.000 0.642 16 G HN 0.989 nan 8.290 nan 0.000 0.536 17 E N 0.370 120.540 120.200 -0.049 0.000 2.263 17 E HA 0.518 4.919 4.350 0.085 0.000 0.264 17 E C -0.282 176.131 176.600 -0.311 0.000 0.923 17 E CA -0.705 55.568 56.400 -0.212 0.000 0.802 17 E CB 1.280 30.782 29.700 -0.331 0.000 1.228 17 E HN 0.398 nan 8.360 nan 0.000 0.417 18 E N 1.276 121.221 120.200 -0.424 0.000 2.216 18 E HA 0.440 4.841 4.350 0.085 0.000 0.279 18 E C -0.693 175.575 176.600 -0.554 0.000 0.997 18 E CA -0.383 55.837 56.400 -0.300 0.000 0.817 18 E CB 0.929 30.540 29.700 -0.148 0.000 1.096 18 E HN 0.233 nan 8.360 nan 0.000 0.393 19 F N 1.034 121.067 119.950 0.139 0.000 2.547 19 F HA 0.320 4.860 4.527 0.020 0.000 0.316 19 F C 0.369 176.253 175.800 0.140 0.000 1.121 19 F CA -0.684 57.420 58.000 0.175 0.000 0.911 19 F CB 1.808 40.980 39.000 0.287 0.000 1.179 19 F HN 0.233 nan 8.300 nan 0.000 0.443 20 E N 1.963 122.362 120.200 0.332 0.000 2.367 20 E HA 0.794 5.195 4.350 0.085 0.000 0.273 20 E C -1.505 175.281 176.600 0.310 0.000 0.903 20 E CA -1.275 55.275 56.400 0.250 0.000 0.764 20 E CB 3.253 33.056 29.700 0.172 0.000 1.252 20 E HN 0.367 nan 8.360 nan 0.000 0.446 21 V N -1.295 118.750 119.914 0.219 0.000 3.007 21 V HA 0.578 4.749 4.120 0.085 0.000 0.311 21 V C -0.900 175.288 176.094 0.158 0.000 1.120 21 V CA -1.132 61.309 62.300 0.236 0.000 0.980 21 V CB 1.490 33.381 31.823 0.113 0.000 1.033 21 V HN 0.561 nan 8.190 nan 0.000 0.429 22 L N 3.857 125.186 121.223 0.176 0.000 2.272 22 L HA 0.827 5.218 4.340 0.085 0.000 0.289 22 L C -0.199 176.697 176.870 0.044 0.000 1.032 22 L CA -0.643 54.243 54.840 0.077 0.000 0.810 22 L CB 1.543 43.647 42.059 0.075 0.000 1.205 22 L HN 0.816 nan 8.230 nan 0.000 0.422 23 V N -0.990 118.923 119.914 -0.001 0.000 3.102 23 V HA 0.510 4.681 4.120 0.085 0.000 0.312 23 V C -0.721 175.352 176.094 -0.034 0.000 1.135 23 V CA -0.980 61.298 62.300 -0.037 0.000 1.022 23 V CB 2.200 33.974 31.823 -0.081 0.000 1.056 23 V HN 0.632 nan 8.190 nan 0.000 0.436 24 D N 3.458 123.834 120.400 -0.039 0.000 2.339 24 D HA 0.263 4.954 4.640 0.085 0.000 0.256 24 D C -1.364 174.920 176.300 -0.026 0.000 1.214 24 D CA -1.684 52.318 54.000 0.004 0.000 0.877 24 D CB 2.011 42.824 40.800 0.021 0.000 1.111 24 D HN 0.469 nan 8.370 nan 0.000 0.478 25 P HA -0.188 nan 4.420 nan 0.000 0.219 25 P C 0.930 178.100 177.300 -0.218 0.000 1.146 25 P CA 1.146 64.135 63.100 -0.185 0.000 0.808 25 P CB 0.034 31.551 31.700 -0.305 0.000 0.779 26 Y N -0.193 120.109 120.300 0.004 0.000 2.220 26 Y HA -0.019 4.584 4.550 0.088 0.000 0.291 26 Y C 2.722 178.616 175.900 -0.010 0.000 1.129 26 Y CA 0.809 58.912 58.100 0.004 0.000 1.161 26 Y CB -1.247 37.208 38.460 -0.009 0.000 0.997 26 Y HN -0.203 nan 8.280 nan 0.000 0.522 27 L N -0.933 120.349 121.223 0.097 0.000 2.156 27 L HA -0.130 4.261 4.340 0.085 0.000 0.208 27 L C 2.570 179.402 176.870 -0.063 0.000 1.095 27 L CA 0.885 55.721 54.840 -0.006 0.000 0.770 27 L CB -0.644 41.375 42.059 -0.068 0.000 0.914 27 L HN 0.219 nan 8.230 nan 0.000 0.439 28 A N -0.052 122.726 122.820 -0.070 0.000 1.929 28 A HA -0.182 4.189 4.320 0.085 0.000 0.216 28 A C 2.459 180.025 177.584 -0.029 0.000 1.176 28 A CA 1.063 53.040 52.037 -0.100 0.000 0.628 28 A CB -0.455 18.478 19.000 -0.113 0.000 0.816 28 A HN 0.250 nan 8.150 nan 0.000 0.444 29 R N 0.486 121.031 120.500 0.074 0.000 2.073 29 R HA -0.178 4.213 4.340 0.085 0.000 0.234 29 R C 1.188 177.577 176.300 0.149 0.000 1.134 29 R CA 2.179 58.423 56.100 0.241 0.000 0.952 29 R CB -0.845 29.580 30.300 0.208 0.000 0.850 29 R HN 0.433 nan 8.270 nan 0.000 0.433 30 D N 0.999 121.446 120.400 0.079 0.000 2.133 30 D HA -0.195 4.496 4.640 0.085 0.000 0.195 30 D C 1.949 178.266 176.300 0.029 0.000 0.997 30 D CA 1.061 55.090 54.000 0.050 0.000 0.840 30 D CB -0.321 40.496 40.800 0.028 0.000 0.947 30 D HN 0.173 nan 8.370 nan 0.000 0.452 31 L N 1.077 122.295 121.223 -0.008 0.000 1.994 31 L HA -0.149 4.242 4.340 0.085 0.000 0.208 31 L C 2.008 178.879 176.870 0.001 0.000 1.071 31 L CA 1.776 56.607 54.840 -0.015 0.000 0.745 31 L CB -0.228 41.786 42.059 -0.074 0.000 0.892 31 L HN -0.119 nan 8.230 nan 0.000 0.431 32 K N -0.628 119.761 120.400 -0.018 0.000 2.211 32 K HA -0.186 4.185 4.320 0.085 0.000 0.204 32 K C 1.888 178.519 176.600 0.052 0.000 1.047 32 K CA 1.535 57.809 56.287 -0.022 0.000 0.935 32 K CB -0.126 32.291 32.500 -0.137 0.000 0.728 32 K HN 0.489 nan 8.250 nan 0.000 0.452 33 E N -0.837 119.410 120.200 0.080 0.000 2.285 33 E HA -0.059 4.341 4.350 0.085 0.000 0.194 33 E C 1.058 177.681 176.600 0.039 0.000 0.997 33 E CA 0.677 57.119 56.400 0.070 0.000 0.845 33 E CB 0.304 30.042 29.700 0.064 0.000 0.782 33 E HN 0.525 nan 8.360 nan 0.000 0.491 34 G N 1.359 110.179 108.800 0.034 0.000 2.192 34 G HA2 -0.197 3.814 3.960 0.085 0.000 0.193 34 G HA3 -0.197 3.814 3.960 0.085 0.000 0.193 34 G C 0.089 175.006 174.900 0.029 0.000 0.999 34 G CA -0.274 44.843 45.100 0.028 0.000 0.659 34 G HN 0.078 nan 8.290 nan 0.000 0.503 35 K N 0.479 120.896 120.400 0.030 0.000 2.120 35 K HA 0.461 4.832 4.320 0.085 0.000 0.245 35 K C 0.038 176.663 176.600 0.041 0.000 1.024 35 K CA -0.442 55.863 56.287 0.030 0.000 0.906 35 K CB 0.664 33.180 32.500 0.026 0.000 1.051 35 K HN 0.042 nan 8.250 nan 0.000 0.491 36 E N 1.317 121.542 120.200 0.042 0.000 2.313 36 E HA 0.180 4.581 4.350 0.085 0.000 0.276 36 E C -0.890 175.748 176.600 0.063 0.000 1.031 36 E CA -0.224 56.212 56.400 0.060 0.000 0.857 36 E CB 1.438 31.167 29.700 0.048 0.000 1.040 36 E HN 0.176 nan 8.360 nan 0.000 0.408 37 V N 3.758 123.738 119.914 0.110 0.000 2.709 37 V HA 0.164 4.335 4.120 0.085 0.000 0.308 37 V C 0.138 176.322 176.094 0.150 0.000 1.062 37 V CA -1.111 61.227 62.300 0.063 0.000 0.901 37 V CB 2.092 33.870 31.823 -0.076 0.000 1.003 37 V HN 0.520 nan 8.190 nan 0.000 0.425 38 N N 3.304 122.041 118.700 0.062 0.000 2.402 38 N HA 0.164 4.955 4.740 0.085 0.000 0.252 38 N C 0.564 176.083 175.510 0.015 0.000 1.118 38 N CA -0.062 53.039 53.050 0.084 0.000 0.945 38 N CB 0.488 38.999 38.487 0.039 0.000 1.147 38 N HN 0.508 nan 8.380 nan 0.000 0.495 39 F N 1.761 121.532 119.950 -0.298 0.000 2.333 39 F HA -0.062 4.513 4.527 0.080 0.000 0.300 39 F C 2.049 177.548 175.800 -0.502 0.000 1.083 39 F CA 0.744 58.371 58.000 -0.621 0.000 1.395 39 F CB 0.104 38.283 39.000 -1.368 0.000 1.056 39 F HN 0.525 nan 8.300 nan 0.000 0.529 40 E N -0.026 120.146 120.200 -0.046 0.000 2.204 40 E HA -0.168 4.233 4.350 0.085 0.000 0.195 40 E C 1.388 177.998 176.600 0.017 0.000 0.990 40 E CA 1.266 57.716 56.400 0.083 0.000 0.821 40 E CB -0.223 29.557 29.700 0.133 0.000 0.750 40 E HN 0.454 nan 8.360 nan 0.000 0.477 41 D N 0.097 120.477 120.400 -0.033 0.000 2.301 41 D HA -0.036 4.655 4.640 0.085 0.000 0.206 41 D C 2.001 178.252 176.300 -0.080 0.000 0.979 41 D CA 0.051 54.030 54.000 -0.036 0.000 0.874 41 D CB -0.104 40.679 40.800 -0.028 0.000 0.968 41 D HN 0.072 nan 8.370 nan 0.000 0.510 42 L N 0.417 121.532 121.223 -0.179 0.000 2.056 42 L HA 0.029 4.420 4.340 0.085 0.000 0.207 42 L C 0.435 177.199 176.870 -0.176 0.000 1.078 42 L CA 1.242 55.931 54.840 -0.250 0.000 0.749 42 L CB -0.200 41.535 42.059 -0.540 0.000 0.901 42 L HN -0.115 nan 8.230 nan 0.000 0.433 43 L N -0.004 121.133 121.223 -0.144 0.000 2.290 43 L HA 0.275 4.666 4.340 0.085 0.000 0.284 43 L C 1.469 178.357 176.870 0.029 0.000 1.078 43 L CA 0.080 54.901 54.840 -0.032 0.000 0.815 43 L CB 1.222 43.302 42.059 0.036 0.000 1.162 43 L HN 0.157 nan 8.230 nan 0.000 0.435 44 A N 3.452 126.300 122.820 0.047 0.000 2.066 44 A HA 0.398 4.769 4.320 0.085 0.000 0.218 44 A C 0.902 178.545 177.584 0.098 0.000 1.157 44 A CA 1.163 53.237 52.037 0.062 0.000 0.670 44 A CB -0.055 18.977 19.000 0.053 0.000 0.804 44 A HN 0.719 nan 8.150 nan 0.000 0.453 45 A N -0.827 122.074 122.820 0.136 0.000 2.517 45 A HA 0.576 4.947 4.320 0.085 0.000 0.297 45 A C -0.457 177.210 177.584 0.138 0.000 1.050 45 A CA -0.389 51.744 52.037 0.160 0.000 0.694 45 A CB 0.687 19.850 19.000 0.271 0.000 1.277 45 A HN 0.177 nan 8.150 nan 0.000 0.400 46 E N 1.867 122.130 120.200 0.106 0.000 2.261 46 E HA 0.221 4.622 4.350 0.085 0.000 0.308 46 E C -0.279 176.315 176.600 -0.009 0.000 1.400 46 E CA 0.185 56.648 56.400 0.105 0.000 1.542 46 E CB -0.105 29.660 29.700 0.109 0.000 1.369 46 E HN 0.656 nan 8.360 nan 0.000 0.493 47 E N -0.934 119.214 120.200 -0.087 0.000 2.416 47 E HA 0.313 4.714 4.350 0.085 0.000 0.280 47 E C -1.086 175.289 176.600 -0.374 0.000 1.055 47 E CA -0.962 55.279 56.400 -0.265 0.000 0.825 47 E CB 1.184 30.638 29.700 -0.409 0.000 1.312 47 E HN -0.071 nan 8.360 nan 0.000 0.452 48 V N 1.338 121.047 119.914 -0.341 0.000 2.472 48 V HA 0.484 4.655 4.120 0.085 0.000 0.290 48 V C -0.855 175.082 176.094 -0.262 0.000 1.037 48 V CA -0.463 61.728 62.300 -0.181 0.000 0.908 48 V CB 0.410 32.187 31.823 -0.076 0.000 0.985 48 V HN 0.496 nan 8.190 nan 0.000 0.454 49 F N 2.765 122.799 119.950 0.141 0.000 2.538 49 F HA 0.576 5.147 4.527 0.073 0.000 0.325 49 F C 1.138 177.007 175.800 0.114 0.000 1.066 49 F CA -0.846 57.221 58.000 0.111 0.000 0.946 49 F CB 1.796 40.834 39.000 0.065 0.000 1.199 49 F HN 0.269 nan 8.300 nan 0.000 0.473 50 K N 0.048 120.602 120.400 0.257 0.000 2.242 50 K HA 0.056 4.427 4.320 0.085 0.000 0.200 50 K C -0.332 176.299 176.600 0.052 0.000 1.050 50 K CA 0.858 57.177 56.287 0.054 0.000 0.981 50 K CB 0.199 32.701 32.500 0.004 0.000 0.795 50 K HN 0.536 nan 8.250 nan 0.000 0.477 51 D N -0.521 119.946 120.400 0.112 0.000 2.365 51 D HA 0.253 4.944 4.640 0.085 0.000 0.235 51 D C 0.174 176.446 176.300 -0.048 0.000 1.368 51 D CA -0.048 53.967 54.000 0.025 0.000 1.001 51 D CB 1.432 42.232 40.800 -0.000 0.000 1.364 51 D HN -0.058 nan 8.370 nan 0.000 0.577 52 A N 4.134 126.854 122.820 -0.167 0.000 1.933 52 A HA -0.171 4.199 4.320 0.085 0.000 0.218 52 A C 1.895 179.211 177.584 -0.448 0.000 1.175 52 A CA 1.263 52.932 52.037 -0.614 0.000 0.628 52 A CB -0.079 18.608 19.000 -0.523 0.000 0.814 52 A HN 0.558 nan 8.150 nan 0.000 0.444 53 K N -0.080 120.185 120.400 -0.225 0.000 2.097 53 K HA -0.099 4.271 4.320 0.085 0.000 0.206 53 K C 1.589 178.117 176.600 -0.120 0.000 1.049 53 K CA 1.517 57.711 56.287 -0.154 0.000 0.933 53 K CB -0.151 32.293 32.500 -0.093 0.000 0.717 53 K HN 0.386 nan 8.250 nan 0.000 0.442 54 K N -0.129 120.216 120.400 -0.090 0.000 2.487 54 K HA 0.042 4.413 4.320 0.085 0.000 0.192 54 K C 0.727 177.311 176.600 -0.027 0.000 1.027 54 K CA 0.484 56.744 56.287 -0.045 0.000 1.054 54 K CB 0.469 32.958 32.500 -0.019 0.000 0.824 54 K HN 0.366 nan 8.250 nan 0.000 0.510 55 G N 2.619 111.374 108.800 -0.074 0.000 2.179 55 G HA2 -0.319 3.692 3.960 0.085 0.000 0.257 55 G HA3 -0.319 3.692 3.960 0.085 0.000 0.257 55 G C -0.283 174.731 174.900 0.191 0.000 1.010 55 G CA 0.190 45.305 45.100 0.025 0.000 0.736 55 G HN 0.478 nan 8.290 nan 0.000 0.513 56 E N 0.677 120.983 120.200 0.177 0.000 2.070 56 E HA 0.304 4.704 4.350 0.085 0.000 0.282 56 E C 0.769 177.551 176.600 0.303 0.000 1.104 56 E CA -0.667 55.845 56.400 0.186 0.000 0.876 56 E CB 0.246 30.008 29.700 0.103 0.000 1.055 56 E HN 0.418 nan 8.360 nan 0.000 0.401 57 R N 2.373 123.006 120.500 0.222 0.000 2.389 57 R HA 0.276 4.666 4.340 0.085 0.000 0.295 57 R C -0.011 176.331 176.300 0.069 0.000 1.075 57 R CA -0.346 55.805 56.100 0.085 0.000 1.005 57 R CB 1.198 31.492 30.300 -0.011 0.000 0.987 57 R HN 0.456 nan 8.270 nan 0.000 0.452 58 A N 2.148 125.010 122.820 0.070 0.000 2.386 58 A HA 0.210 4.581 4.320 0.085 0.000 0.248 58 A C 0.352 177.988 177.584 0.086 0.000 1.082 58 A CA -0.368 51.761 52.037 0.153 0.000 0.789 58 A CB 0.500 19.691 19.000 0.319 0.000 1.025 58 A HN 0.792 nan 8.150 nan 0.000 0.490 59 S N 0.807 116.568 115.700 0.103 0.000 2.646 59 S HA 0.362 4.883 4.470 0.085 0.000 0.276 59 S C 0.955 175.588 174.600 0.055 0.000 1.222 59 S CA -0.202 58.034 58.200 0.060 0.000 1.014 59 S CB 1.211 64.445 63.200 0.056 0.000 0.991 59 S HN 0.697 nan 8.310 nan 0.000 0.533 60 V N 1.606 121.534 119.914 0.024 0.000 2.332 60 V HA -0.173 3.998 4.120 0.085 0.000 0.248 60 V C 2.131 178.241 176.094 0.027 0.000 1.055 60 V CA 2.380 64.688 62.300 0.012 0.000 1.038 60 V CB -1.036 30.785 31.823 -0.005 0.000 0.651 60 V HN 0.878 nan 8.190 nan 0.000 0.450 61 D N -0.483 119.936 120.400 0.032 0.000 2.117 61 D HA -0.187 4.504 4.640 0.085 0.000 0.197 61 D C 2.210 178.542 176.300 0.053 0.000 0.987 61 D CA 1.556 55.577 54.000 0.034 0.000 0.829 61 D CB -0.138 40.680 40.800 0.030 0.000 0.961 61 D HN 0.620 nan 8.370 nan 0.000 0.460 62 E N -0.005 120.246 120.200 0.084 0.000 2.107 62 E HA -0.092 4.309 4.350 0.085 0.000 0.191 62 E C 2.157 178.835 176.600 0.130 0.000 0.982 62 E CA 0.349 56.825 56.400 0.126 0.000 0.809 62 E CB -0.035 29.782 29.700 0.193 0.000 0.756 62 E HN 0.204 nan 8.360 nan 0.000 0.459 63 L N 0.450 121.746 121.223 0.121 0.000 1.989 63 L HA -0.198 4.193 4.340 0.085 0.000 0.211 63 L C 2.856 179.784 176.870 0.097 0.000 1.071 63 L CA 1.444 56.352 54.840 0.114 0.000 0.749 63 L CB -0.478 41.608 42.059 0.045 0.000 0.890 63 L HN 0.128 nan 8.230 nan 0.000 0.431 64 R N -0.064 120.468 120.500 0.053 0.000 2.103 64 R HA -0.213 4.178 4.340 0.085 0.000 0.242 64 R C 2.387 178.698 176.300 0.019 0.000 1.142 64 R CA 1.441 57.561 56.100 0.033 0.000 0.960 64 R CB -0.344 29.967 30.300 0.017 0.000 0.858 64 R HN 0.305 nan 8.270 nan 0.000 0.439 65 K N 0.808 121.217 120.400 0.015 0.000 2.002 65 K HA -0.142 4.228 4.320 0.085 0.000 0.209 65 K C 2.022 178.591 176.600 -0.053 0.000 1.048 65 K CA 1.277 57.560 56.287 -0.006 0.000 0.930 65 K CB 0.061 32.567 32.500 0.010 0.000 0.714 65 K HN 0.048 nan 8.250 nan 0.000 0.438 66 I N 0.344 120.853 120.570 -0.102 0.000 2.193 66 I HA -0.189 4.032 4.170 0.085 0.000 0.240 66 I C 2.121 177.962 176.117 -0.459 0.000 1.084 66 I CA 1.382 62.495 61.300 -0.312 0.000 1.365 66 I CB -1.103 36.597 38.000 -0.500 0.000 1.064 66 I HN 0.050 nan 8.210 nan 0.000 0.410 67 F N 0.837 120.698 119.950 -0.150 0.000 2.776 67 F HA 0.295 4.866 4.527 0.073 0.000 0.300 67 F C 1.842 177.593 175.800 -0.083 0.000 1.116 67 F CA 0.606 58.526 58.000 -0.134 0.000 1.375 67 F CB -0.482 38.405 39.000 -0.188 0.000 1.109 67 F HN 0.285 nan 8.300 nan 0.000 0.585 68 G N 0.904 109.739 108.800 0.057 0.000 2.160 68 G HA2 -0.228 3.783 3.960 0.085 0.000 0.251 68 G HA3 -0.228 3.783 3.960 0.085 0.000 0.251 68 G C 0.298 175.220 174.900 0.036 0.000 1.008 68 G CA 0.659 45.777 45.100 0.031 0.000 0.724 68 G HN 0.558 nan 8.290 nan 0.000 0.514 69 T N -1.376 113.210 114.554 0.052 0.000 2.775 69 T HA 0.478 4.879 4.350 0.085 0.000 0.320 69 T C -0.324 174.377 174.700 0.001 0.000 1.597 69 T CA 0.599 62.708 62.100 0.015 0.000 1.022 69 T CB 1.205 70.073 68.868 0.001 0.000 1.485 69 T HN 0.343 nan 8.240 nan 0.000 0.494 70 D N 0.668 121.050 120.400 -0.031 0.000 2.431 70 D HA 0.114 4.805 4.640 0.085 0.000 0.213 70 D C 0.089 176.337 176.300 -0.087 0.000 1.130 70 D CA -0.268 53.702 54.000 -0.051 0.000 0.834 70 D CB 0.189 40.964 40.800 -0.042 0.000 0.985 70 D HN 0.539 nan 8.370 nan 0.000 0.504 71 D N 1.429 121.773 120.400 -0.092 0.000 2.358 71 D HA 0.001 4.691 4.640 0.085 0.000 0.258 71 D C 1.409 177.643 176.300 -0.109 0.000 1.223 71 D CA -0.215 53.715 54.000 -0.117 0.000 0.886 71 D CB 2.036 42.774 40.800 -0.103 0.000 1.120 71 D HN -0.214 nan 8.370 nan 0.000 0.482 72 V N 5.299 125.148 119.914 -0.108 0.000 2.358 72 V HA -0.234 3.937 4.120 0.085 0.000 0.246 72 V C 2.014 178.230 176.094 0.202 0.000 1.047 72 V CA 1.103 63.392 62.300 -0.018 0.000 1.035 72 V CB -0.581 31.236 31.823 -0.011 0.000 0.658 72 V HN 0.576 nan 8.190 nan 0.000 0.452 73 F N 0.644 120.579 119.950 -0.026 0.000 2.102 73 F HA -0.120 4.456 4.527 0.081 0.000 0.298 73 F C 2.531 178.312 175.800 -0.033 0.000 1.105 73 F CA 1.449 59.476 58.000 0.044 0.000 1.239 73 F CB -1.087 37.822 39.000 -0.152 0.000 0.991 73 F HN 0.259 nan 8.300 nan 0.000 0.474 74 E N 0.497 120.743 120.200 0.075 0.000 2.058 74 E HA -0.217 4.184 4.350 0.085 0.000 0.194 74 E C 2.338 178.907 176.600 -0.052 0.000 0.997 74 E CA 1.484 57.873 56.400 -0.019 0.000 0.801 74 E CB -0.224 29.446 29.700 -0.050 0.000 0.746 74 E HN 0.351 nan 8.360 nan 0.000 0.450 75 I N 0.639 121.118 120.570 -0.151 0.000 2.252 75 I HA -0.245 3.976 4.170 0.085 0.000 0.245 75 I C 2.595 178.556 176.117 -0.260 0.000 1.102 75 I CA 0.889 61.940 61.300 -0.414 0.000 1.385 75 I CB -0.394 37.191 38.000 -0.690 0.000 1.064 75 I HN 0.157 nan 8.210 nan 0.000 0.414 76 A N 1.094 123.878 122.820 -0.061 0.000 1.908 76 A HA -0.269 4.102 4.320 0.085 0.000 0.218 76 A C 2.466 180.082 177.584 0.054 0.000 1.181 76 A CA 1.987 54.034 52.037 0.017 0.000 0.627 76 A CB -0.726 18.340 19.000 0.109 0.000 0.818 76 A HN 0.403 nan 8.150 nan 0.000 0.445 77 R N 0.097 120.703 120.500 0.177 0.000 2.083 77 R HA -0.199 4.192 4.340 0.085 0.000 0.237 77 R C 2.279 178.619 176.300 0.066 0.000 1.137 77 R CA 2.077 58.288 56.100 0.185 0.000 0.951 77 R CB -0.344 30.098 30.300 0.236 0.000 0.851 77 R HN 0.545 nan 8.270 nan 0.000 0.434 78 K N 0.416 120.835 120.400 0.032 0.000 2.097 78 K HA -0.125 4.246 4.320 0.085 0.000 0.206 78 K C 2.050 178.679 176.600 0.047 0.000 1.049 78 K CA 1.585 57.898 56.287 0.043 0.000 0.933 78 K CB -0.102 32.443 32.500 0.074 0.000 0.717 78 K HN 0.286 nan 8.250 nan 0.000 0.442 79 I N 0.908 121.487 120.570 0.014 0.000 2.202 79 I HA -0.259 3.962 4.170 0.085 0.000 0.242 79 I C 2.227 178.347 176.117 0.005 0.000 1.091 79 I CA 1.071 62.395 61.300 0.040 0.000 1.368 79 I CB -0.122 37.893 38.000 0.026 0.000 1.058 79 I HN 0.163 nan 8.210 nan 0.000 0.410 80 I N 0.396 120.949 120.570 -0.028 0.000 2.226 80 I HA -0.287 3.934 4.170 0.085 0.000 0.245 80 I C 2.349 178.408 176.117 -0.098 0.000 1.100 80 I CA 1.393 62.645 61.300 -0.080 0.000 1.374 80 I CB -0.217 37.722 38.000 -0.102 0.000 1.057 80 I HN 0.195 nan 8.210 nan 0.000 0.413 81 L N -0.033 121.161 121.223 -0.049 0.000 2.072 81 L HA -0.123 4.268 4.340 0.085 0.000 0.205 81 L C 2.107 178.954 176.870 -0.038 0.000 1.079 81 L CA 1.397 56.209 54.840 -0.047 0.000 0.752 81 L CB -0.461 41.594 42.059 -0.006 0.000 0.906 81 L HN 0.273 nan 8.230 nan 0.000 0.436 82 E N -0.347 119.850 120.200 -0.005 0.000 2.415 82 E HA 0.098 4.498 4.350 0.085 0.000 0.197 82 E C 1.217 177.823 176.600 0.010 0.000 1.007 82 E CA 0.243 56.650 56.400 0.012 0.000 0.890 82 E CB 0.416 30.143 29.700 0.046 0.000 0.891 82 E HN 0.436 nan 8.360 nan 0.000 0.496 83 G N 1.780 110.581 108.800 0.001 0.000 2.849 83 G HA2 0.254 4.265 3.960 0.085 0.000 0.174 83 G HA3 0.254 4.265 3.960 0.085 0.000 0.174 83 G C -0.596 174.281 174.900 -0.039 0.000 1.370 83 G CA -0.434 44.671 45.100 0.008 0.000 1.040 83 G HN 0.135 nan 8.290 nan 0.000 0.582 84 E N -1.402 118.779 120.200 -0.032 0.000 2.248 84 E HA 0.534 4.935 4.350 0.085 0.000 0.267 84 E C -1.546 175.012 176.600 -0.068 0.000 0.877 84 E CA -0.831 55.534 56.400 -0.058 0.000 0.759 84 E CB 2.358 32.049 29.700 -0.014 0.000 1.182 84 E HN 0.164 nan 8.360 nan 0.000 0.418 85 V N 3.707 123.550 119.914 -0.118 0.000 2.364 85 V HA 0.116 4.286 4.120 0.085 0.000 0.272 85 V C -0.046 176.041 176.094 -0.012 0.000 1.036 85 V CA -0.572 61.675 62.300 -0.088 0.000 0.880 85 V CB 0.997 32.726 31.823 -0.157 0.000 0.991 85 V HN 0.745 nan 8.190 nan 0.000 0.460 86 Q N 5.156 124.951 119.800 -0.009 0.000 2.837 86 Q HA 0.333 4.724 4.340 0.085 0.000 0.235 86 Q C 0.134 176.134 176.000 -0.001 0.000 1.348 86 Q CA -0.034 55.772 55.803 0.004 0.000 0.990 86 Q CB 0.112 28.848 28.738 -0.004 0.000 1.570 86 Q HN 0.842 nan 8.270 nan 0.000 0.575 87 I N -1.832 118.749 120.570 0.018 0.000 2.764 87 I HA 0.344 4.565 4.170 0.085 0.000 0.294 87 I C 0.715 176.822 176.117 -0.016 0.000 1.045 87 I CA -0.890 60.401 61.300 -0.015 0.000 1.340 87 I CB 0.918 38.913 38.000 -0.009 0.000 1.436 87 I HN 0.156 nan 8.210 nan 0.000 0.567 88 T N 1.754 116.288 114.554 -0.033 0.000 2.868 88 T HA 0.407 4.808 4.350 0.085 0.000 0.292 88 T C 1.165 175.854 174.700 -0.019 0.000 1.028 88 T CA -0.192 61.896 62.100 -0.019 0.000 1.059 88 T CB 1.499 70.357 68.868 -0.016 0.000 0.991 88 T HN 0.834 nan 8.240 nan 0.000 0.531 89 A N 0.494 123.308 122.820 -0.010 0.000 1.972 89 A HA -0.063 4.307 4.320 0.085 0.000 0.219 89 A C 2.239 179.816 177.584 -0.012 0.000 1.169 89 A CA 1.844 53.875 52.037 -0.010 0.000 0.635 89 A CB -1.008 17.989 19.000 -0.004 0.000 0.810 89 A HN 0.949 nan 8.150 nan 0.000 0.446 90 E N 0.047 120.243 120.200 -0.006 0.000 2.158 90 E HA -0.130 4.270 4.350 0.085 0.000 0.191 90 E C 2.043 178.646 176.600 0.004 0.000 0.982 90 E CA 1.504 57.906 56.400 0.002 0.000 0.823 90 E CB -0.343 29.364 29.700 0.012 0.000 0.766 90 E HN 0.709 nan 8.360 nan 0.000 0.468 91 Q N -0.179 119.613 119.800 -0.014 0.000 2.046 91 Q HA -0.088 4.303 4.340 0.085 0.000 0.200 91 Q C 2.295 178.255 176.000 -0.066 0.000 0.975 91 Q CA 1.514 57.291 55.803 -0.044 0.000 0.836 91 Q CB -0.193 28.460 28.738 -0.142 0.000 0.896 91 Q HN 0.160 nan 8.270 nan 0.000 0.428 92 R N 0.564 121.022 120.500 -0.070 0.000 2.105 92 R HA -0.155 4.236 4.340 0.085 0.000 0.239 92 R C 2.334 178.587 176.300 -0.078 0.000 1.135 92 R CA 1.079 57.124 56.100 -0.091 0.000 0.967 92 R CB 0.033 30.295 30.300 -0.063 0.000 0.861 92 R HN 0.011 nan 8.270 nan 0.000 0.442 93 R N 1.177 121.651 120.500 -0.043 0.000 2.066 93 R HA -0.139 4.252 4.340 0.085 0.000 0.232 93 R C 1.923 178.207 176.300 -0.026 0.000 1.131 93 R CA 2.111 58.192 56.100 -0.032 0.000 0.955 93 R CB -0.482 29.809 30.300 -0.016 0.000 0.851 93 R HN 0.469 nan 8.270 nan 0.000 0.432 94 E N -0.125 120.073 120.200 -0.003 0.000 2.110 94 E HA -0.159 4.242 4.350 0.085 0.000 0.193 94 E C 2.007 178.617 176.600 0.016 0.000 0.988 94 E CA 1.219 57.632 56.400 0.022 0.000 0.804 94 E CB -0.020 29.723 29.700 0.071 0.000 0.745 94 E HN 0.318 nan 8.360 nan 0.000 0.458 95 M N 0.091 119.685 119.600 -0.009 0.000 2.175 95 M HA -0.115 4.416 4.480 0.085 0.000 0.264 95 M C 2.396 178.645 176.300 -0.085 0.000 1.063 95 M CA 0.729 56.004 55.300 -0.043 0.000 1.119 95 M CB -0.169 32.354 32.600 -0.128 0.000 1.377 95 M HN 0.205 nan 8.290 nan 0.000 0.415 96 L N 0.782 121.945 121.223 -0.101 0.000 2.056 96 L HA -0.165 4.225 4.340 0.085 0.000 0.207 96 L C 2.299 179.125 176.870 -0.072 0.000 1.078 96 L CA 1.974 56.749 54.840 -0.109 0.000 0.749 96 L CB -0.572 41.425 42.059 -0.105 0.000 0.901 96 L HN 0.218 nan 8.230 nan 0.000 0.433 97 E N -0.507 119.665 120.200 -0.046 0.000 2.077 97 E HA -0.185 4.216 4.350 0.085 0.000 0.193 97 E C 2.099 178.684 176.600 -0.024 0.000 0.989 97 E CA 1.488 57.870 56.400 -0.030 0.000 0.800 97 E CB -0.261 29.429 29.700 -0.017 0.000 0.746 97 E HN 0.525 nan 8.360 nan 0.000 0.452 98 A N 0.363 123.170 122.820 -0.020 0.000 1.930 98 A HA -0.134 4.237 4.320 0.085 0.000 0.217 98 A C 2.115 179.686 177.584 -0.022 0.000 1.175 98 A CA 1.825 53.853 52.037 -0.013 0.000 0.627 98 A CB -0.478 18.521 19.000 -0.000 0.000 0.815 98 A HN 0.165 nan 8.150 nan 0.000 0.443 99 K N 0.235 120.609 120.400 -0.044 0.000 2.103 99 K HA -0.070 4.301 4.320 0.085 0.000 0.204 99 K C 2.131 178.704 176.600 -0.045 0.000 1.052 99 K CA 1.522 57.776 56.287 -0.055 0.000 0.945 99 K CB -0.322 32.123 32.500 -0.092 0.000 0.722 99 K HN 0.423 nan 8.250 nan 0.000 0.443 100 R N 0.631 121.103 120.500 -0.047 0.000 2.083 100 R HA -0.139 4.251 4.340 0.085 0.000 0.237 100 R C 1.979 178.275 176.300 -0.006 0.000 1.137 100 R CA 1.941 58.021 56.100 -0.033 0.000 0.951 100 R CB -0.139 30.139 30.300 -0.036 0.000 0.851 100 R HN 0.098 nan 8.270 nan 0.000 0.434 101 K N 0.123 120.521 120.400 -0.003 0.000 2.032 101 K HA -0.212 4.159 4.320 0.085 0.000 0.209 101 K C 2.307 178.925 176.600 0.030 0.000 1.048 101 K CA 2.189 58.483 56.287 0.013 0.000 0.927 101 K CB -0.060 32.445 32.500 0.008 0.000 0.712 101 K HN 0.377 nan 8.250 nan 0.000 0.441 102 Q N 0.197 120.012 119.800 0.024 0.000 2.167 102 Q HA -0.111 4.280 4.340 0.085 0.000 0.202 102 Q C 2.119 178.167 176.000 0.080 0.000 0.970 102 Q CA 1.109 56.939 55.803 0.045 0.000 0.855 102 Q CB -0.043 28.705 28.738 0.016 0.000 0.911 102 Q HN 0.358 nan 8.270 nan 0.000 0.438 103 I N 0.401 121.000 120.570 0.049 0.000 2.202 103 I HA -0.269 3.952 4.170 0.085 0.000 0.242 103 I C 2.146 178.346 176.117 0.138 0.000 1.091 103 I CA 1.097 62.441 61.300 0.073 0.000 1.368 103 I CB -0.126 37.886 38.000 0.020 0.000 1.058 103 I HN 0.199 nan 8.210 nan 0.000 0.410 104 I N 0.738 121.363 120.570 0.090 0.000 2.226 104 I HA -0.312 3.909 4.170 0.085 0.000 0.245 104 I C 2.037 178.220 176.117 0.109 0.000 1.100 104 I CA 1.737 63.090 61.300 0.087 0.000 1.374 104 I CB -0.512 37.517 38.000 0.049 0.000 1.057 104 I HN 0.318 nan 8.210 nan 0.000 0.413 105 N N 0.298 119.064 118.700 0.109 0.000 2.142 105 N HA -0.195 4.596 4.740 0.085 0.000 0.186 105 N C 1.924 177.518 175.510 0.140 0.000 1.023 105 N CA 0.969 54.079 53.050 0.100 0.000 0.852 105 N CB -0.153 38.382 38.487 0.080 0.000 0.998 105 N HN 0.184 nan 8.380 nan 0.000 0.424 106 F N 2.071 122.044 119.950 0.038 0.000 2.102 106 F HA -0.085 4.494 4.527 0.086 0.000 0.298 106 F C 2.025 177.890 175.800 0.107 0.000 1.105 106 F CA 1.192 59.223 58.000 0.052 0.000 1.239 106 F CB -0.139 38.888 39.000 0.044 0.000 0.991 106 F HN -0.042 nan 8.300 nan 0.000 0.474 107 I N -0.821 119.962 120.570 0.354 0.000 2.179 107 I HA -0.339 3.882 4.170 0.085 0.000 0.242 107 I C 2.728 178.924 176.117 0.132 0.000 1.088 107 I CA 1.607 63.074 61.300 0.278 0.000 1.357 107 I CB -0.765 37.371 38.000 0.227 0.000 1.051 107 I HN 0.218 nan 8.210 nan 0.000 0.409 108 S N 0.791 116.551 115.700 0.099 0.000 2.356 108 S HA -0.179 4.342 4.470 0.085 0.000 0.223 108 S C 2.167 176.782 174.600 0.025 0.000 1.032 108 S CA 1.366 59.610 58.200 0.073 0.000 1.005 108 S CB -0.150 63.090 63.200 0.066 0.000 0.867 108 S HN 0.331 nan 8.310 nan 0.000 0.449 109 R N 0.755 121.240 120.500 -0.024 0.000 2.115 109 R HA 0.156 4.546 4.340 0.085 0.000 0.226 109 R C 1.375 177.605 176.300 -0.117 0.000 1.100 109 R CA 1.159 57.215 56.100 -0.073 0.000 0.980 109 R CB -0.293 29.942 30.300 -0.107 0.000 0.875 109 R HN 0.508 nan 8.270 nan 0.000 0.445 110 N N 0.656 119.242 118.700 -0.189 0.000 2.230 110 N HA -0.004 4.787 4.740 0.085 0.000 0.202 110 N C 0.006 175.588 175.510 0.121 0.000 1.119 110 N CA 0.374 53.323 53.050 -0.168 0.000 0.851 110 N CB 0.949 39.093 38.487 -0.572 0.000 0.990 110 N HN 0.230 nan 8.380 nan 0.000 0.497 111 T N -1.187 113.432 114.554 0.108 0.000 2.864 111 T HA 0.778 5.178 4.350 0.085 0.000 0.289 111 T C -0.371 174.348 174.700 0.032 0.000 1.082 111 T CA -0.767 61.397 62.100 0.107 0.000 1.009 111 T CB 2.133 71.027 68.868 0.042 0.000 1.234 111 T HN 0.067 nan 8.240 nan 0.000 0.526 112 I N -1.752 118.816 120.570 -0.003 0.000 3.093 112 I HA 0.661 4.882 4.170 0.085 0.000 0.308 112 I C -1.905 174.158 176.117 -0.089 0.000 1.303 112 I CA -1.218 60.036 61.300 -0.076 0.000 0.975 112 I CB 2.518 40.483 38.000 -0.059 0.000 1.286 112 I HN 0.702 nan 8.210 nan 0.000 0.459 113 D N 1.931 122.222 120.400 -0.181 0.000 2.460 113 D HA 0.554 5.245 4.640 0.085 0.000 0.232 113 D C -2.328 173.937 176.300 -0.058 0.000 1.079 113 D CA -1.390 52.558 54.000 -0.087 0.000 0.864 113 D CB 0.840 41.549 40.800 -0.152 0.000 1.048 113 D HN 0.405 nan 8.370 nan 0.000 0.523 119 P HA 0.430 nan 4.420 nan 0.000 0.305 119 P C -1.198 176.003 177.300 -0.164 0.000 1.378 119 P CA -0.090 62.919 63.100 -0.152 0.000 0.926 119 P CB 0.813 32.492 31.700 -0.036 0.000 1.051 120 H N 3.839 122.911 119.070 0.003 0.000 2.803 120 H HA 0.155 4.761 4.556 0.085 0.000 0.330 120 H C -1.644 173.690 175.328 0.009 0.000 1.057 120 H CA -0.993 55.056 56.048 0.003 0.000 1.458 120 H CB -0.030 29.730 29.762 -0.003 0.000 1.470 120 H HN 0.364 nan 8.280 nan 0.000 0.560 121 P HA 0.043 nan 4.420 nan 0.000 0.272 121 P C -2.125 175.222 177.300 0.077 0.000 1.230 121 P CA -1.493 61.654 63.100 0.077 0.000 0.788 121 P CB 0.495 32.229 31.700 0.057 0.000 0.949 122 P HA -0.190 nan 4.420 nan 0.000 0.216 122 P C 1.918 179.238 177.300 0.033 0.000 1.150 122 P CA 2.066 65.194 63.100 0.047 0.000 0.843 122 P CB -0.327 31.396 31.700 0.038 0.000 0.787 123 S N -0.561 115.156 115.700 0.029 0.000 2.399 123 S HA -0.195 4.326 4.470 0.085 0.000 0.231 123 S C 2.148 176.754 174.600 0.010 0.000 1.022 123 S CA 1.123 59.334 58.200 0.017 0.000 0.983 123 S CB -0.776 62.434 63.200 0.017 0.000 0.803 123 S HN -0.042 nan 8.310 nan 0.000 0.480 124 R N 1.261 121.772 120.500 0.018 0.000 2.073 124 R HA 0.149 4.540 4.340 0.085 0.000 0.229 124 R C 2.091 178.361 176.300 -0.051 0.000 1.120 124 R CA 1.519 57.613 56.100 -0.010 0.000 0.967 124 R CB -0.638 29.675 30.300 0.023 0.000 0.862 124 R HN 0.453 nan 8.270 nan 0.000 0.436 125 I N 0.809 121.364 120.570 -0.025 0.000 2.202 125 I HA -0.168 4.053 4.170 0.085 0.000 0.242 125 I C 2.178 178.282 176.117 -0.022 0.000 1.091 125 I CA 1.428 62.708 61.300 -0.034 0.000 1.368 125 I CB -1.321 36.688 38.000 0.015 0.000 1.058 125 I HN 0.303 nan 8.210 nan 0.000 0.410 126 E N 1.736 121.933 120.200 -0.006 0.000 2.035 126 E HA -0.298 4.103 4.350 0.085 0.000 0.204 126 E C 2.436 179.028 176.600 -0.014 0.000 1.025 126 E CA 2.102 58.499 56.400 -0.005 0.000 0.835 126 E CB -0.305 29.396 29.700 0.001 0.000 0.764 126 E HN 0.281 nan 8.360 nan 0.000 0.457 127 R N -0.150 120.340 120.500 -0.017 0.000 2.096 127 R HA -0.222 4.169 4.340 0.085 0.000 0.240 127 R C 2.282 178.565 176.300 -0.028 0.000 1.139 127 R CA 1.873 57.961 56.100 -0.020 0.000 0.952 127 R CB -0.620 29.668 30.300 -0.020 0.000 0.854 127 R HN 0.297 nan 8.270 nan 0.000 0.436 128 A N 0.893 123.687 122.820 -0.044 0.000 1.940 128 A HA -0.128 4.243 4.320 0.085 0.000 0.219 128 A C 2.233 179.796 177.584 -0.035 0.000 1.176 128 A CA 1.321 53.327 52.037 -0.051 0.000 0.631 128 A CB -0.495 18.453 19.000 -0.086 0.000 0.814 128 A HN 0.394 nan 8.150 nan 0.000 0.446 129 L N -0.760 120.447 121.223 -0.026 0.000 2.046 129 L HA -0.207 4.184 4.340 0.085 0.000 0.208 129 L C 2.669 179.532 176.870 -0.012 0.000 1.077 129 L CA 1.605 56.436 54.840 -0.016 0.000 0.747 129 L CB -0.568 41.484 42.059 -0.012 0.000 0.896 129 L HN 0.499 nan 8.230 nan 0.000 0.432 130 E N 0.050 120.243 120.200 -0.013 0.000 2.017 130 E HA -0.253 4.148 4.350 0.085 0.000 0.193 130 E C 2.048 178.643 176.600 -0.008 0.000 0.997 130 E CA 1.227 57.622 56.400 -0.009 0.000 0.804 130 E CB -0.155 29.539 29.700 -0.009 0.000 0.757 130 E HN 0.467 nan 8.360 nan 0.000 0.448 131 E N 0.234 120.426 120.200 -0.013 0.000 2.147 131 E HA -0.220 4.181 4.350 0.085 0.000 0.199 131 E C 1.680 178.274 176.600 -0.010 0.000 1.005 131 E CA 1.163 57.555 56.400 -0.013 0.000 0.810 131 E CB -0.083 29.605 29.700 -0.019 0.000 0.736 131 E HN 0.208 nan 8.360 nan 0.000 0.460 132 A N 0.349 123.162 122.820 -0.010 0.000 2.275 132 A HA 0.033 4.403 4.320 0.085 0.000 0.212 132 A C 0.059 177.646 177.584 0.005 0.000 1.201 132 A CA -0.037 51.997 52.037 -0.005 0.000 0.843 132 A CB -0.076 18.919 19.000 -0.009 0.000 0.873 132 A HN 0.152 nan 8.150 nan 0.000 0.492 133 K N -0.440 119.964 120.400 0.007 0.000 3.419 133 K HA -0.117 4.254 4.320 0.085 0.000 0.272 133 K C -0.597 176.023 176.600 0.033 0.000 0.973 133 K CA 0.463 56.760 56.287 0.018 0.000 0.749 133 K CB -2.271 30.240 32.500 0.018 0.000 1.403 133 K HN 0.236 nan 8.250 nan 0.000 0.456 134 V N 1.755 121.684 119.914 0.026 0.000 2.555 134 V HA 0.036 4.207 4.120 0.085 0.000 0.286 134 V C 1.021 177.149 176.094 0.056 0.000 1.044 134 V CA -0.444 61.879 62.300 0.039 0.000 1.026 134 V CB 0.988 32.821 31.823 0.015 0.000 0.981 134 V HN 0.345 nan 8.190 nan 0.000 0.480 135 H N 5.475 124.542 119.070 -0.005 0.000 2.548 135 H HA 0.460 5.067 4.556 0.084 0.000 0.331 135 H C -0.902 174.419 175.328 -0.011 0.000 1.093 135 H CA -0.493 55.550 56.048 -0.008 0.000 1.367 135 H CB 1.097 30.856 29.762 -0.004 0.000 1.455 135 H HN 0.526 nan 8.280 nan 0.000 0.519 136 I N 4.780 124.998 120.570 -0.587 0.000 2.362 136 I HA 0.009 4.230 4.170 0.085 0.000 0.289 136 I C -0.170 175.632 176.117 -0.525 0.000 0.994 136 I CA -0.647 60.415 61.300 -0.396 0.000 1.158 136 I CB 1.562 39.421 38.000 -0.234 0.000 1.315 136 I HN 0.545 nan 8.210 nan 0.000 0.451 137 D N 7.058 127.296 120.400 -0.270 0.000 2.347 137 D HA 0.195 4.886 4.640 0.085 0.000 0.235 137 D C 1.055 177.251 176.300 -0.172 0.000 1.149 137 D CA -0.355 53.555 54.000 -0.150 0.000 0.850 137 D CB 1.187 42.001 40.800 0.022 0.000 1.061 137 D HN 0.543 nan 8.370 nan 0.000 0.487 138 I N 0.359 120.748 120.570 -0.302 0.000 3.001 138 I HA 0.028 4.248 4.170 0.085 0.000 0.268 138 I C 0.776 176.630 176.117 -0.438 0.000 1.267 138 I CA 0.591 61.642 61.300 -0.415 0.000 1.472 138 I CB -0.296 37.346 38.000 -0.598 0.000 1.089 138 I HN 0.119 nan 8.210 nan 0.000 0.468 139 F N 1.835 121.773 119.950 -0.021 0.000 2.664 139 F HA 0.381 4.963 4.527 0.093 0.000 0.303 139 F C 0.752 176.544 175.800 -0.014 0.000 1.092 139 F CA -0.362 57.628 58.000 -0.016 0.000 1.305 139 F CB 0.335 39.330 39.000 -0.008 0.000 1.054 139 F HN -0.109 nan 8.300 nan 0.000 0.565 140 K N 0.443 120.898 120.400 0.091 0.000 2.316 140 K HA 0.365 4.736 4.320 0.085 0.000 0.251 140 K C 0.088 176.687 176.600 -0.002 0.000 0.934 140 K CA -0.647 55.671 56.287 0.051 0.000 0.802 140 K CB 2.111 34.634 32.500 0.039 0.000 1.171 140 K HN -0.012 nan 8.250 nan 0.000 0.426 141 S N 0.289 115.981 115.700 -0.014 0.000 2.589 141 S HA 0.026 4.547 4.470 0.085 0.000 0.265 141 S C 1.466 176.005 174.600 -0.102 0.000 1.342 141 S CA -0.754 57.414 58.200 -0.052 0.000 1.005 141 S CB 0.806 63.972 63.200 -0.056 0.000 0.909 141 S HN 0.327 nan 8.310 nan 0.000 0.555 142 V N 2.151 121.972 119.914 -0.156 0.000 2.255 142 V HA -0.186 3.985 4.120 0.085 0.000 0.247 142 V C 2.829 178.720 176.094 -0.338 0.000 1.051 142 V CA 2.251 64.402 62.300 -0.249 0.000 1.018 142 V CB -1.196 30.419 31.823 -0.347 0.000 0.641 142 V HN 0.972 nan 8.190 nan 0.000 0.445 143 E N 1.544 121.520 120.200 -0.373 0.000 2.130 143 E HA -0.238 4.163 4.350 0.085 0.000 0.196 143 E C 2.113 178.613 176.600 -0.167 0.000 0.998 143 E CA 1.762 57.964 56.400 -0.329 0.000 0.806 143 E CB -0.738 28.829 29.700 -0.222 0.000 0.738 143 E HN 0.598 nan 8.360 nan 0.000 0.459 144 A N 1.119 123.873 122.820 -0.109 0.000 2.167 144 A HA -0.110 4.261 4.320 0.085 0.000 0.214 144 A C 1.999 179.567 177.584 -0.027 0.000 1.151 144 A CA 1.169 53.176 52.037 -0.049 0.000 0.735 144 A CB -0.258 18.727 19.000 -0.024 0.000 0.802 144 A HN 0.423 nan 8.150 nan 0.000 0.467 145 Q N -2.134 117.640 119.800 -0.043 0.000 2.157 145 Q HA 0.274 4.665 4.340 0.085 0.000 0.235 145 Q C 1.002 177.009 176.000 0.012 0.000 0.803 145 Q CA 0.573 56.373 55.803 -0.006 0.000 0.967 145 Q CB -0.197 28.537 28.738 -0.006 0.000 1.150 145 Q HN 0.140 nan 8.270 nan 0.000 0.482 146 V N 1.473 121.379 119.914 -0.012 0.000 3.186 146 V HA -0.132 4.039 4.120 0.085 0.000 0.270 146 V C 1.372 177.597 176.094 0.219 0.000 1.149 146 V CA 1.748 64.094 62.300 0.077 0.000 1.160 146 V CB -0.186 31.634 31.823 -0.005 0.000 0.758 146 V HN 0.307 nan 8.190 nan 0.000 0.516 147 K N -0.962 119.541 120.400 0.171 0.000 2.334 147 K HA 0.064 4.435 4.320 0.085 0.000 0.195 147 K C 1.480 178.155 176.600 0.124 0.000 1.045 147 K CA 0.871 57.289 56.287 0.218 0.000 1.004 147 K CB 0.144 32.761 32.500 0.196 0.000 0.837 147 K HN 0.380 nan 8.250 nan 0.000 0.510 148 D N 1.044 121.496 120.400 0.086 0.000 2.183 148 D HA 0.014 4.705 4.640 0.085 0.000 0.205 148 D C 1.627 177.959 176.300 0.053 0.000 0.962 148 D CA 0.729 54.766 54.000 0.061 0.000 0.849 148 D CB 0.188 41.020 40.800 0.054 0.000 0.978 148 D HN 0.042 nan 8.370 nan 0.000 0.488 149 I N 0.034 120.639 120.570 0.058 0.000 2.252 149 I HA -0.195 4.026 4.170 0.085 0.000 0.245 149 I C 2.124 178.260 176.117 0.030 0.000 1.102 149 I CA 0.606 61.933 61.300 0.045 0.000 1.385 149 I CB -0.004 38.025 38.000 0.048 0.000 1.064 149 I HN -0.072 nan 8.210 nan 0.000 0.414 150 V N 1.805 121.743 119.914 0.040 0.000 2.358 150 V HA -0.240 3.930 4.120 0.085 0.000 0.246 150 V C 2.000 178.070 176.094 -0.040 0.000 1.047 150 V CA 1.870 64.153 62.300 -0.029 0.000 1.035 150 V CB -0.620 31.134 31.823 -0.116 0.000 0.658 150 V HN 0.525 nan 8.190 nan 0.000 0.452 151 K N 0.452 120.851 120.400 -0.003 0.000 2.589 151 K HA 0.335 4.706 4.320 0.085 0.000 0.204 151 K C 1.075 177.675 176.600 0.001 0.000 1.029 151 K CA 0.821 57.106 56.287 -0.004 0.000 1.177 151 K CB 0.209 32.719 32.500 0.017 0.000 0.902 151 K HN 0.340 nan 8.250 nan 0.000 0.501 152 A N 0.612 123.432 122.820 -0.001 0.000 2.211 152 A HA 0.263 4.633 4.320 0.085 0.000 0.208 152 A C 1.600 179.177 177.584 -0.011 0.000 1.250 152 A CA -0.270 51.769 52.037 0.002 0.000 0.935 152 A CB 0.136 19.145 19.000 0.015 0.000 0.982 152 A HN 0.271 nan 8.150 nan 0.000 0.490 153 L N -0.701 120.508 121.223 -0.024 0.000 2.585 153 L HA 0.089 4.480 4.340 0.085 0.000 0.226 153 L C 2.115 178.956 176.870 -0.048 0.000 1.113 153 L CA 0.273 55.089 54.840 -0.040 0.000 0.876 153 L CB -0.005 42.021 42.059 -0.055 0.000 1.072 153 L HN 0.180 nan 8.230 nan 0.000 0.468 154 K N 1.819 122.194 120.400 -0.042 0.000 2.052 154 K HA -0.180 4.191 4.320 0.085 0.000 0.215 154 K C -0.407 176.173 176.600 -0.033 0.000 1.053 154 K CA 2.115 58.377 56.287 -0.041 0.000 0.934 154 K CB -1.348 31.135 32.500 -0.028 0.000 0.717 154 K HN 0.160 nan 8.250 nan 0.000 0.450 155 P HA -0.129 nan 4.420 nan 0.000 0.218 155 P C 1.362 178.647 177.300 -0.025 0.000 1.148 155 P CA 1.664 64.752 63.100 -0.021 0.000 0.822 155 P CB -0.144 31.546 31.700 -0.015 0.000 0.784 156 I N -4.913 115.636 120.570 -0.034 0.000 4.070 156 I HA 0.319 4.540 4.170 0.085 0.000 0.328 156 I C 0.299 176.380 176.117 -0.059 0.000 1.298 156 I CA -0.132 61.144 61.300 -0.039 0.000 1.173 156 I CB 0.310 38.288 38.000 -0.037 0.000 1.051 156 I HN -0.219 nan 8.210 nan 0.000 0.409 157 L N 4.415 125.592 121.223 -0.076 0.000 2.446 157 L HA 0.656 5.047 4.340 0.085 0.000 0.268 157 L C -2.850 173.967 176.870 -0.088 0.000 0.975 157 L CA -2.206 52.561 54.840 -0.122 0.000 0.848 157 L CB 1.711 43.652 42.059 -0.196 0.000 1.225 157 L HN -0.141 nan 8.230 nan 0.000 0.410 158 P HA 0.209 nan 4.420 nan 0.000 0.271 158 P C -1.207 176.103 177.300 0.016 0.000 1.233 158 P CA -0.167 62.929 63.100 -0.007 0.000 0.764 158 P CB 1.230 32.944 31.700 0.022 0.000 0.825 159 L N 4.044 125.240 121.223 -0.045 0.000 2.410 159 L HA 0.541 4.932 4.340 0.085 0.000 0.270 159 L C -0.126 176.652 176.870 -0.154 0.000 0.983 159 L CA -0.623 54.164 54.840 -0.088 0.000 0.822 159 L CB 2.166 44.121 42.059 -0.174 0.000 1.285 159 L HN 0.278 nan 8.230 nan 0.000 0.409 160 K N 3.593 123.915 120.400 -0.131 0.000 2.463 160 K HA 0.515 4.886 4.320 0.085 0.000 0.255 160 K C -1.568 175.007 176.600 -0.042 0.000 0.942 160 K CA -0.157 56.073 56.287 -0.094 0.000 0.814 160 K CB 0.762 33.248 32.500 -0.023 0.000 1.122 160 K HN 0.305 nan 8.250 nan 0.000 0.425 161 F N 2.947 122.912 119.950 0.025 0.000 2.420 161 F HA 0.321 4.898 4.527 0.084 0.000 0.352 161 F C 0.612 176.414 175.800 0.004 0.000 1.108 161 F CA -0.076 57.934 58.000 0.017 0.000 1.162 161 F CB 1.077 40.101 39.000 0.040 0.000 1.118 161 F HN 0.496 nan 8.300 nan 0.000 0.510 162 E N 3.381 123.701 120.200 0.200 0.000 2.375 162 E HA 0.297 4.698 4.350 0.085 0.000 0.280 162 E C -1.622 175.010 176.600 0.052 0.000 0.972 162 E CA -0.674 55.782 56.400 0.093 0.000 0.782 162 E CB 2.107 31.840 29.700 0.055 0.000 1.229 162 E HN 0.629 nan 8.360 nan 0.000 0.439 163 E N 2.450 122.670 120.200 0.033 0.000 2.299 163 E HA 0.538 4.939 4.350 0.085 0.000 0.265 163 E C -0.806 175.810 176.600 0.026 0.000 0.911 163 E CA -0.784 55.632 56.400 0.026 0.000 0.789 163 E CB 2.374 32.084 29.700 0.016 0.000 1.246 163 E HN 0.339 nan 8.360 nan 0.000 0.427 164 M N 1.126 120.749 119.600 0.039 0.000 2.530 164 M HA 0.366 4.897 4.480 0.085 0.000 0.307 164 M C -0.906 175.419 176.300 0.042 0.000 1.161 164 M CA -0.564 54.758 55.300 0.036 0.000 0.903 164 M CB 2.504 35.139 32.600 0.058 0.000 1.711 164 M HN 0.316 nan 8.290 nan 0.000 0.451 165 E N 2.404 122.619 120.200 0.025 0.000 2.145 165 E HA 0.614 5.014 4.350 0.085 0.000 0.270 165 E C -1.463 175.146 176.600 0.014 0.000 0.906 165 E CA -0.329 56.079 56.400 0.013 0.000 0.761 165 E CB 1.860 31.559 29.700 -0.002 0.000 1.116 165 E HN 0.487 nan 8.360 nan 0.000 0.408 166 I N 2.712 123.287 120.570 0.009 0.000 2.447 166 I HA 0.396 4.616 4.170 0.085 0.000 0.287 166 I C -0.188 175.905 176.117 -0.040 0.000 1.023 166 I CA -0.844 60.460 61.300 0.007 0.000 1.083 166 I CB 1.873 39.896 38.000 0.039 0.000 1.245 166 I HN 0.487 nan 8.210 nan 0.000 0.434 167 A N 7.745 130.536 122.820 -0.049 0.000 2.401 167 A HA 0.716 5.086 4.320 0.085 0.000 0.259 167 A C -0.399 177.128 177.584 -0.095 0.000 1.103 167 A CA -0.038 51.947 52.037 -0.087 0.000 0.789 167 A CB 0.270 19.224 19.000 -0.077 0.000 1.035 167 A HN 0.540 nan 8.150 nan 0.000 0.491 168 I N 1.272 121.759 120.570 -0.138 0.000 2.689 168 I HA 0.527 4.748 4.170 0.085 0.000 0.299 168 I C -0.114 175.914 176.117 -0.148 0.000 1.059 168 I CA -0.569 60.656 61.300 -0.123 0.000 1.055 168 I CB 1.911 39.846 38.000 -0.110 0.000 1.243 168 I HN 0.818 nan 8.210 nan 0.000 0.425 169 K N 5.877 126.227 120.400 -0.082 0.000 2.541 169 K HA 0.581 4.952 4.320 0.085 0.000 0.250 169 K C -1.759 174.852 176.600 0.019 0.000 0.950 169 K CA -0.498 55.752 56.287 -0.061 0.000 0.805 169 K CB 1.816 34.284 32.500 -0.054 0.000 1.166 169 K HN 0.426 nan 8.250 nan 0.000 0.430 170 I N 5.461 126.092 120.570 0.101 0.000 2.354 170 I HA 0.333 4.554 4.170 0.085 0.000 0.292 170 I C -2.179 174.029 176.117 0.151 0.000 0.989 170 I CA -2.745 58.636 61.300 0.136 0.000 1.188 170 I CB 1.147 39.264 38.000 0.195 0.000 1.342 170 I HN 0.516 nan 8.210 nan 0.000 0.457 171 P HA 0.083 nan 4.420 nan 0.000 0.268 171 P C -1.918 175.483 177.300 0.168 0.000 1.208 171 P CA -0.688 62.517 63.100 0.175 0.000 0.777 171 P CB 0.076 31.925 31.700 0.249 0.000 0.875 172 P HA -0.218 nan 4.420 nan 0.000 0.217 172 P C 0.957 178.299 177.300 0.070 0.000 1.148 172 P CA 1.618 64.801 63.100 0.138 0.000 0.828 172 P CB -0.063 31.703 31.700 0.110 0.000 0.783 173 E N -1.382 118.796 120.200 -0.037 0.000 2.051 173 E HA -0.191 4.210 4.350 0.085 0.000 0.192 173 E C 1.800 178.244 176.600 -0.261 0.000 0.991 173 E CA 1.207 57.483 56.400 -0.207 0.000 0.799 173 E CB -1.146 28.307 29.700 -0.411 0.000 0.748 173 E HN 0.505 nan 8.360 nan 0.000 0.449 174 H N 0.052 119.147 119.070 0.041 0.000 2.539 174 H HA 0.100 4.707 4.556 0.085 0.000 0.267 174 H C 1.646 176.979 175.328 0.008 0.000 0.982 174 H CA 1.388 57.447 56.048 0.020 0.000 1.146 174 H CB -0.194 29.571 29.762 0.006 0.000 1.382 174 H HN 0.310 nan 8.280 nan 0.000 0.577 175 T N -1.709 112.913 114.554 0.115 0.000 3.025 175 T HA -0.062 4.339 4.350 0.085 0.000 0.270 175 T C 2.168 176.893 174.700 0.042 0.000 1.126 175 T CA 0.917 63.043 62.100 0.042 0.000 1.105 175 T CB -0.312 68.652 68.868 0.161 0.000 0.884 175 T HN 0.341 nan 8.240 nan 0.000 0.522 176 G N 1.463 110.302 108.800 0.065 0.000 2.408 176 G HA2 -0.050 3.961 3.960 0.085 0.000 0.213 176 G HA3 -0.050 3.961 3.960 0.085 0.000 0.213 176 G C 1.636 176.546 174.900 0.017 0.000 1.177 176 G CA 0.283 45.412 45.100 0.047 0.000 0.802 176 G HN 0.562 nan 8.290 nan 0.000 0.533 177 R N 0.322 120.838 120.500 0.026 0.000 2.276 177 R HA 0.403 4.794 4.340 0.085 0.000 0.196 177 R C 2.136 178.436 176.300 0.000 0.000 0.961 177 R CA 1.022 57.135 56.100 0.022 0.000 1.024 177 R CB -0.014 30.314 30.300 0.047 0.000 0.940 177 R HN 0.272 nan 8.270 nan 0.000 0.480 178 A N 0.488 123.293 122.820 -0.025 0.000 1.993 178 A HA 0.198 4.569 4.320 0.085 0.000 0.207 178 A C 1.856 179.337 177.584 -0.173 0.000 1.224 178 A CA -0.030 51.964 52.037 -0.072 0.000 0.749 178 A CB 0.034 19.008 19.000 -0.044 0.000 0.884 178 A HN 0.243 nan 8.150 nan 0.000 0.467 179 I N 1.135 121.524 120.570 -0.302 0.000 2.315 179 I HA -0.211 4.009 4.170 0.085 0.000 0.248 179 I C 2.800 178.848 176.117 -0.115 0.000 1.117 179 I CA 1.568 62.551 61.300 -0.527 0.000 1.404 179 I CB -0.195 37.306 38.000 -0.832 0.000 1.071 179 I HN 0.479 nan 8.210 nan 0.000 0.419 180 S N 1.430 117.116 115.700 -0.024 0.000 2.368 180 S HA -0.100 4.420 4.470 0.085 0.000 0.224 180 S C 2.267 176.929 174.600 0.104 0.000 1.029 180 S CA 0.800 59.044 58.200 0.073 0.000 0.988 180 S CB -0.581 62.631 63.200 0.020 0.000 0.838 180 S HN 0.388 nan 8.310 nan 0.000 0.462 181 A N 2.076 124.921 122.820 0.042 0.000 1.902 181 A HA 0.161 4.532 4.320 0.085 0.000 0.217 181 A C 2.326 179.958 177.584 0.080 0.000 1.181 181 A CA 1.337 53.407 52.037 0.055 0.000 0.623 181 A CB -0.928 18.083 19.000 0.018 0.000 0.818 181 A HN 0.513 nan 8.150 nan 0.000 0.443 182 L N -2.160 119.068 121.223 0.008 0.000 2.131 182 L HA -0.214 4.176 4.340 0.085 0.000 0.210 182 L C 2.492 179.395 176.870 0.055 0.000 1.092 182 L CA 1.353 56.186 54.840 -0.012 0.000 0.759 182 L CB -0.520 41.479 42.059 -0.100 0.000 0.903 182 L HN 0.503 nan 8.230 nan 0.000 0.435 183 Y N -0.570 119.763 120.300 0.055 0.000 2.293 183 Y HA -0.240 4.361 4.550 0.085 0.000 0.291 183 Y C 2.514 178.463 175.900 0.082 0.000 1.137 183 Y CA 1.494 59.637 58.100 0.072 0.000 1.202 183 Y CB -0.169 38.310 38.460 0.031 0.000 0.990 183 Y HN 0.270 nan 8.280 nan 0.000 0.537 184 N N -0.209 118.632 118.700 0.234 0.000 2.216 184 N HA -0.201 4.589 4.740 0.085 0.000 0.183 184 N C 1.580 177.186 175.510 0.159 0.000 1.017 184 N CA 0.905 54.051 53.050 0.160 0.000 0.861 184 N CB -0.492 38.068 38.487 0.122 0.000 0.986 184 N HN 0.256 nan 8.380 nan 0.000 0.428 185 F N 0.400 120.369 119.950 0.032 0.000 2.216 185 F HA 0.129 4.707 4.527 0.085 0.000 0.300 185 F C 1.179 176.989 175.800 0.016 0.000 1.085 185 F CA 1.275 59.282 58.000 0.011 0.000 1.326 185 F CB -0.344 38.650 39.000 -0.011 0.000 1.027 185 F HN 0.141 nan 8.300 nan 0.000 0.497 186 G N -1.113 107.808 108.800 0.202 0.000 2.692 186 G HA2 0.345 4.356 3.960 0.085 0.000 0.686 186 G HA3 0.345 4.356 3.960 0.085 0.000 0.686 186 G C 0.434 175.431 174.900 0.163 0.000 1.243 186 G CA -0.385 44.787 45.100 0.120 0.000 0.782 186 G HN 1.296 nan 8.290 nan 0.000 0.625 187 G N -1.986 106.878 108.800 0.106 0.000 2.194 187 G HA2 0.160 4.171 3.960 0.085 0.000 0.236 187 G HA3 0.160 4.171 3.960 0.085 0.000 0.236 187 G C 1.276 176.202 174.900 0.043 0.000 0.987 187 G CA 1.228 46.380 45.100 0.086 0.000 0.635 187 G HN 2.570 nan 8.290 nan 0.000 0.520 188 V N 1.002 120.921 119.914 0.008 0.000 2.585 188 V HA 0.701 4.872 4.120 0.085 0.000 0.296 188 V C 0.403 176.486 176.094 -0.019 0.000 1.035 188 V CA 0.918 63.174 62.300 -0.074 0.000 1.084 188 V CB 0.705 32.333 31.823 -0.325 0.000 0.953 188 V HN 1.497 nan 8.190 nan 0.000 0.483 189 T N 1.643 116.169 114.554 -0.047 0.000 2.841 189 T HA 0.613 5.014 4.350 0.085 0.000 0.296 189 T C 0.085 174.737 174.700 -0.080 0.000 1.166 189 T CA -0.722 61.363 62.100 -0.025 0.000 1.007 189 T CB 1.368 70.225 68.868 -0.018 0.000 1.253 189 T HN 0.896 nan 8.240 nan 0.000 0.511 190 R N 0.792 121.258 120.500 -0.056 0.000 3.460 190 R HA -0.148 4.243 4.340 0.085 0.000 0.254 190 R C 0.388 176.577 176.300 -0.184 0.000 1.028 190 R CA 0.958 57.003 56.100 -0.092 0.000 0.688 190 R CB -1.492 28.745 30.300 -0.105 0.000 1.062 190 R HN 0.858 nan 8.270 nan 0.000 0.463 191 E N 1.880 121.990 120.200 -0.150 0.000 2.390 191 E HA 0.167 4.567 4.350 0.085 0.000 0.261 191 E C -0.069 176.388 176.600 -0.239 0.000 1.076 191 E CA -0.143 56.070 56.400 -0.312 0.000 0.905 191 E CB 1.246 31.017 29.700 0.119 0.000 0.984 191 E HN 0.398 nan 8.360 nan 0.000 0.427 192 E N 2.717 122.612 120.200 -0.508 0.000 2.506 192 E HA 0.122 4.523 4.350 0.085 0.000 0.308 192 E C -1.572 174.922 176.600 -0.178 0.000 0.931 192 E CA -0.576 55.712 56.400 -0.188 0.000 0.800 192 E CB 0.599 30.218 29.700 -0.134 0.000 1.292 192 E HN 0.518 nan 8.360 nan 0.000 0.401 193 W N 2.724 124.119 121.300 0.158 0.000 2.137 193 W HA 0.132 4.842 4.660 0.085 0.000 0.344 193 W C 0.956 177.529 176.519 0.090 0.000 1.286 193 W CA 0.159 57.637 57.345 0.222 0.000 1.240 193 W CB 0.559 30.154 29.460 0.224 0.000 1.141 193 W HN 0.360 nan 8.180 nan 0.000 0.579 194 Q N 1.102 121.120 119.800 0.363 0.000 2.333 194 Q HA 0.284 4.674 4.340 0.085 0.000 0.266 194 Q C 1.372 177.482 176.000 0.184 0.000 1.053 194 Q CA -0.906 55.015 55.803 0.196 0.000 0.890 194 Q CB 1.112 29.923 28.738 0.122 0.000 1.337 194 Q HN 0.530 nan 8.270 nan 0.000 0.474 195 R N 0.971 121.540 120.500 0.114 0.000 2.132 195 R HA -0.209 4.181 4.340 0.085 0.000 0.233 195 R C 0.930 177.286 176.300 0.093 0.000 1.125 195 R CA 2.663 58.815 56.100 0.087 0.000 0.914 195 R CB -0.358 29.976 30.300 0.058 0.000 0.845 195 R HN 0.731 nan 8.270 nan 0.000 0.431 196 D N -1.404 119.050 120.400 0.090 0.000 2.403 196 D HA 0.004 4.695 4.640 0.085 0.000 0.227 196 D C 1.111 177.481 176.300 0.117 0.000 0.995 196 D CA 1.085 55.136 54.000 0.086 0.000 0.928 196 D CB -0.117 40.725 40.800 0.070 0.000 0.887 196 D HN 0.662 nan 8.370 nan 0.000 0.529 197 G N -0.280 108.629 108.800 0.180 0.000 2.179 197 G HA2 -0.253 3.758 3.960 0.085 0.000 0.220 197 G HA3 -0.253 3.758 3.960 0.085 0.000 0.220 197 G C 0.382 175.495 174.900 0.355 0.000 0.990 197 G CA 0.292 45.545 45.100 0.254 0.000 0.646 197 G HN 0.798 nan 8.290 nan 0.000 0.517 198 S N -1.106 114.755 115.700 0.267 0.000 2.645 198 S HA 0.698 5.218 4.470 0.085 0.000 0.266 198 S C -0.361 174.399 174.600 0.268 0.000 1.258 198 S CA 0.089 58.425 58.200 0.227 0.000 0.990 198 S CB 2.055 65.335 63.200 0.133 0.000 0.967 198 S HN 1.368 nan 8.310 nan 0.000 0.556 199 W N 1.905 123.143 121.300 -0.103 0.000 3.022 199 W HA 0.692 5.403 4.660 0.084 0.000 0.335 199 W C -1.476 174.905 176.519 -0.230 0.000 1.133 199 W CA -1.055 56.101 57.345 -0.314 0.000 1.219 199 W CB 1.210 30.207 29.460 -0.772 0.000 1.409 199 W HN 0.905 nan 8.180 nan 0.000 0.507 200 I N 4.043 124.084 120.570 -0.883 0.000 2.934 200 I HA 0.901 5.122 4.170 0.085 0.000 0.306 200 I C -0.520 174.824 176.117 -1.288 0.000 1.110 200 I CA -0.738 60.066 61.300 -0.827 0.000 1.019 200 I CB 1.770 39.513 38.000 -0.429 0.000 1.227 200 I HN 0.763 nan 8.210 nan 0.000 0.434 201 C N 1.817 120.590 119.300 -0.879 0.000 3.272 201 C HA 0.834 5.345 4.460 0.085 0.000 0.363 201 C C -1.301 173.477 174.990 -0.354 0.000 1.514 201 C CA -0.640 57.966 59.018 -0.687 0.000 1.185 201 C CB 1.282 28.527 27.740 -0.824 0.000 1.716 201 C HN 0.752 nan 8.230 nan 0.000 0.440 202 V N 2.663 122.435 119.914 -0.237 0.000 2.443 202 V HA 0.502 4.673 4.120 0.085 0.000 0.293 202 V C -0.379 175.657 176.094 -0.097 0.000 1.021 202 V CA -0.206 62.010 62.300 -0.139 0.000 0.848 202 V CB 1.556 33.318 31.823 -0.101 0.000 0.998 202 V HN 0.845 nan 8.190 nan 0.000 0.424 203 M N 4.739 124.297 119.600 -0.070 0.000 2.146 203 M HA 0.451 4.982 4.480 0.085 0.000 0.357 203 M C -0.065 176.240 176.300 0.009 0.000 1.261 203 M CA -0.095 55.190 55.300 -0.026 0.000 1.106 203 M CB 0.678 33.259 32.600 -0.032 0.000 1.612 203 M HN 0.588 nan 8.290 nan 0.000 0.470 204 R N 5.028 125.546 120.500 0.030 0.000 2.265 204 R HA 0.753 5.143 4.340 0.085 0.000 0.328 204 R C -1.029 175.311 176.300 0.066 0.000 0.969 204 R CA -0.292 55.830 56.100 0.038 0.000 0.832 204 R CB 0.677 30.991 30.300 0.024 0.000 1.139 204 R HN 0.840 nan 8.270 nan 0.000 0.457 205 I N 0.217 120.835 120.570 0.080 0.000 3.174 205 I HA 0.693 4.914 4.170 0.085 0.000 0.313 205 I C -2.762 173.395 176.117 0.067 0.000 1.155 205 I CA -3.502 57.860 61.300 0.103 0.000 0.977 205 I CB 2.825 40.948 38.000 0.205 0.000 1.248 205 I HN 0.397 nan 8.210 nan 0.000 0.453 206 P HA 0.268 nan 4.420 nan 0.000 0.281 206 P C 0.164 177.497 177.300 0.054 0.000 1.252 206 P CA -0.116 62.986 63.100 0.003 0.000 0.778 206 P CB 1.395 33.052 31.700 -0.072 0.000 0.895 207 S N 2.720 118.452 115.700 0.052 0.000 2.420 207 S HA -0.150 4.371 4.470 0.085 0.000 0.237 207 S C 2.068 176.717 174.600 0.082 0.000 1.023 207 S CA 1.730 59.969 58.200 0.065 0.000 0.991 207 S CB -0.898 62.310 63.200 0.014 0.000 0.792 207 S HN 0.734 nan 8.310 nan 0.000 0.488 208 G N 0.150 108.980 108.800 0.049 0.000 2.776 208 G HA2 -0.022 3.989 3.960 0.085 0.000 0.209 208 G HA3 -0.022 3.989 3.960 0.085 0.000 0.209 208 G C 0.961 175.905 174.900 0.073 0.000 1.145 208 G CA 0.266 45.392 45.100 0.043 0.000 0.791 208 G HN 0.350 nan 8.290 nan 0.000 0.530 209 M N -0.900 118.767 119.600 0.112 0.000 2.333 209 M HA 0.280 4.811 4.480 0.085 0.000 0.257 209 M C 1.572 178.018 176.300 0.242 0.000 1.078 209 M CA -0.861 54.538 55.300 0.164 0.000 1.005 209 M CB -0.435 32.244 32.600 0.132 0.000 1.444 209 M HN 0.357 nan 8.290 nan 0.000 0.496 210 Y N 1.546 121.893 120.300 0.079 0.000 2.114 210 Y HA -0.172 4.429 4.550 0.085 0.000 0.282 210 Y C 2.139 178.053 175.900 0.022 0.000 1.165 210 Y CA 2.313 60.437 58.100 0.040 0.000 1.148 210 Y CB -0.471 37.995 38.460 0.009 0.000 0.972 210 Y HN 0.276 nan 8.280 nan 0.000 0.504 211 G N -0.397 108.475 108.800 0.121 0.000 2.432 211 G HA2 -0.245 3.766 3.960 0.085 0.000 0.219 211 G HA3 -0.245 3.766 3.960 0.085 0.000 0.219 211 G C 1.352 176.227 174.900 -0.041 0.000 1.135 211 G CA 1.119 46.227 45.100 0.013 0.000 0.767 211 G HN 0.422 nan 8.290 nan 0.000 0.550 212 D N 0.076 120.505 120.400 0.049 0.000 2.123 212 D HA -0.071 4.620 4.640 0.085 0.000 0.200 212 D C 2.429 178.712 176.300 -0.028 0.000 0.976 212 D CA 0.545 54.612 54.000 0.112 0.000 0.831 212 D CB -0.167 40.811 40.800 0.297 0.000 0.974 212 D HN 0.252 nan 8.370 nan 0.000 0.469 213 L N 0.862 121.974 121.223 -0.185 0.000 2.017 213 L HA -0.143 4.247 4.340 0.085 0.000 0.208 213 L C 2.067 178.655 176.870 -0.471 0.000 1.073 213 L CA 1.572 56.028 54.840 -0.641 0.000 0.745 213 L CB -0.558 41.159 42.059 -0.569 0.000 0.894 213 L HN -0.100 nan 8.230 nan 0.000 0.432 214 M N -0.737 118.593 119.600 -0.449 0.000 2.213 214 M HA -0.156 4.375 4.480 0.085 0.000 0.263 214 M C 1.850 178.013 176.300 -0.230 0.000 1.062 214 M CA 1.248 56.327 55.300 -0.368 0.000 1.105 214 M CB -1.400 30.945 32.600 -0.425 0.000 1.385 214 M HN 0.285 nan 8.290 nan 0.000 0.417 215 D N 0.226 120.519 120.400 -0.179 0.000 2.149 215 D HA -0.082 4.609 4.640 0.085 0.000 0.201 215 D C 2.058 178.292 176.300 -0.110 0.000 0.972 215 D CA 0.722 54.657 54.000 -0.108 0.000 0.835 215 D CB -0.203 40.563 40.800 -0.056 0.000 0.966 215 D HN 0.213 nan 8.370 nan 0.000 0.476 216 L N 0.664 121.799 121.223 -0.147 0.000 2.027 216 L HA -0.075 4.316 4.340 0.085 0.000 0.206 216 L C 2.164 178.940 176.870 -0.156 0.000 1.074 216 L CA 1.320 56.077 54.840 -0.138 0.000 0.745 216 L CB -0.611 41.325 42.059 -0.204 0.000 0.898 216 L HN -0.006 nan 8.230 nan 0.000 0.433 217 L N -0.599 120.499 121.223 -0.208 0.000 1.990 217 L HA -0.200 4.191 4.340 0.085 0.000 0.213 217 L C 2.539 179.318 176.870 -0.153 0.000 1.072 217 L CA 1.586 56.316 54.840 -0.183 0.000 0.755 217 L CB -1.489 40.450 42.059 -0.201 0.000 0.889 217 L HN 0.486 nan 8.230 nan 0.000 0.432 218 G N -0.080 108.636 108.800 -0.139 0.000 2.469 218 G HA2 -0.350 3.661 3.960 0.085 0.000 0.219 218 G HA3 -0.350 3.661 3.960 0.085 0.000 0.219 218 G C 1.641 176.479 174.900 -0.103 0.000 1.150 218 G CA 1.255 46.286 45.100 -0.115 0.000 0.763 218 G HN 0.391 nan 8.290 nan 0.000 0.561 219 K N 0.413 120.761 120.400 -0.087 0.000 1.973 219 K HA -0.057 4.314 4.320 0.085 0.000 0.210 219 K C 2.709 179.271 176.600 -0.062 0.000 1.045 219 K CA 1.963 58.214 56.287 -0.061 0.000 0.937 219 K CB -0.524 31.950 32.500 -0.043 0.000 0.721 219 K HN 0.284 nan 8.250 nan 0.000 0.438 220 V N -1.342 118.530 119.914 -0.070 0.000 2.594 220 V HA 0.016 4.187 4.120 0.085 0.000 0.253 220 V C 1.744 177.786 176.094 -0.085 0.000 1.069 220 V CA 1.749 64.018 62.300 -0.051 0.000 1.082 220 V CB -0.566 31.227 31.823 -0.051 0.000 0.680 220 V HN 0.380 nan 8.190 nan 0.000 0.469 221 A N -1.307 121.383 122.820 -0.216 0.000 2.538 221 A HA 0.400 4.771 4.320 0.085 0.000 0.269 221 A C 0.878 178.043 177.584 -0.699 0.000 1.231 221 A CA -0.174 51.524 52.037 -0.566 0.000 0.948 221 A CB -0.345 18.424 19.000 -0.386 0.000 1.110 221 A HN 0.531 nan 8.150 nan 0.000 0.529 222 K N -0.580 119.631 120.400 -0.315 0.000 3.311 222 K HA -0.247 4.124 4.320 0.085 0.000 0.270 222 K C 1.024 177.530 176.600 -0.157 0.000 0.927 222 K CA 0.524 56.706 56.287 -0.174 0.000 0.706 222 K CB -1.934 30.531 32.500 -0.059 0.000 1.418 222 K HN 1.593 nan 8.250 nan 0.000 0.459 223 G N -0.013 108.696 108.800 -0.150 0.000 2.189 223 G HA2 -0.347 3.664 3.960 0.085 0.000 0.267 223 G HA3 -0.347 3.664 3.960 0.085 0.000 0.267 223 G C 0.681 175.517 174.900 -0.106 0.000 0.975 223 G CA 0.704 45.740 45.100 -0.106 0.000 0.644 223 G HN 0.545 nan 8.290 nan 0.000 0.537 224 E N 0.202 120.300 120.200 -0.169 0.000 2.299 224 E HA 0.299 4.700 4.350 0.085 0.000 0.193 224 E C 1.824 178.376 176.600 -0.080 0.000 0.998 224 E CA 0.699 57.033 56.400 -0.109 0.000 0.851 224 E CB -0.066 29.571 29.700 -0.106 0.000 0.795 224 E HN 0.914 nan 8.360 nan 0.000 0.492 225 A N 1.611 124.361 122.820 -0.116 0.000 2.466 225 A HA 0.316 4.686 4.320 0.085 0.000 0.238 225 A C 0.130 177.681 177.584 -0.055 0.000 1.074 225 A CA 0.044 52.039 52.037 -0.071 0.000 0.774 225 A CB 0.197 19.143 19.000 -0.090 0.000 1.015 225 A HN 0.135 nan 8.150 nan 0.000 0.498 226 L N 1.448 122.647 121.223 -0.041 0.000 2.334 226 L HA 0.670 5.061 4.340 0.085 0.000 0.276 226 L C 0.409 177.250 176.870 -0.048 0.000 1.014 226 L CA -0.474 54.344 54.840 -0.038 0.000 0.815 226 L CB 2.205 44.248 42.059 -0.027 0.000 1.268 226 L HN 0.965 nan 8.230 nan 0.000 0.428 227 T N -0.530 114.000 114.554 -0.041 0.000 2.896 227 T HA 0.591 4.992 4.350 0.085 0.000 0.297 227 T C -0.972 173.718 174.700 -0.018 0.000 1.108 227 T CA -0.925 61.151 62.100 -0.040 0.000 1.004 227 T CB 2.731 71.571 68.868 -0.047 0.000 1.159 227 T HN 0.592 nan 8.240 nan 0.000 0.499 228 K N 1.602 121.995 120.400 -0.012 0.000 2.565 228 K HA 0.493 4.863 4.320 0.085 0.000 0.251 228 K C -1.597 175.008 176.600 0.008 0.000 0.956 228 K CA -0.774 55.511 56.287 -0.002 0.000 0.809 228 K CB 2.491 34.980 32.500 -0.019 0.000 1.267 228 K HN 0.584 nan 8.250 nan 0.000 0.438 229 V N 6.733 126.660 119.914 0.022 0.000 2.439 229 V HA 0.060 4.231 4.120 0.085 0.000 0.271 229 V C 1.380 177.471 176.094 -0.004 0.000 1.040 229 V CA 0.079 62.390 62.300 0.019 0.000 1.002 229 V CB 0.700 32.524 31.823 0.001 0.000 1.000 229 V HN 0.794 nan 8.190 nan 0.000 0.477 230 L N 5.135 126.354 121.223 -0.007 0.000 2.127 230 L HA 0.221 4.612 4.340 0.085 0.000 0.203 230 L C 1.076 177.938 176.870 -0.014 0.000 1.080 230 L CA 0.885 55.717 54.840 -0.014 0.000 0.768 230 L CB -0.117 41.931 42.059 -0.019 0.000 0.924 230 L HN 0.783 nan 8.230 nan 0.000 0.444 231 R N -0.899 119.594 120.500 -0.011 0.000 2.728 231 R HA 0.451 4.841 4.340 0.085 0.000 0.274 231 R C -1.303 174.990 176.300 -0.011 0.000 1.032 231 R CA -0.874 55.219 56.100 -0.012 0.000 0.866 231 R CB 1.257 31.551 30.300 -0.009 0.000 1.263 231 R HN -0.160 nan 8.270 nan 0.000 0.475 232 R N 1.465 121.957 120.500 -0.014 0.000 2.387 232 R HA 0.514 4.905 4.340 0.085 0.000 0.314 232 R C -0.654 175.646 176.300 -0.001 0.000 0.958 232 R CA -0.725 55.368 56.100 -0.013 0.000 0.846 232 R CB 1.689 31.973 30.300 -0.027 0.000 1.147 232 R HN 0.477 nan 8.270 nan 0.000 0.447 233 I N 2.304 122.879 120.570 0.008 0.000 2.382 233 I HA 0.280 4.501 4.170 0.085 0.000 0.285 233 I C 0.940 177.074 176.117 0.028 0.000 1.007 233 I CA -0.569 60.740 61.300 0.015 0.000 1.142 233 I CB 1.828 39.837 38.000 0.014 0.000 1.289 233 I HN 0.660 nan 8.210 nan 0.000 0.453 234 G N 0.000 108.820 108.800 0.033 0.000 5.446 234 G HA2 0.000 4.011 3.960 0.085 0.000 0.244 234 G HA3 0.000 4.011 3.960 0.085 0.000 0.244 234 G CA 0.000 45.134 45.100 0.056 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925