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 2r5w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYDISVFIGR FQPFHKGHLH NIIIALQNSK KVIINIGSCF NTPNIKNPFS DATA SEQUENCE FEQRKQMIES DLQVAGIDLD TVVIEPLADY FYQEQKWQDE LRKNVYKHAK DATA SEQUENCE NNNSIAIVGH IKDSSSYYIR SFPEWDYIGV DNYKNFNATE FRQKFYNGII DATA SEQUENCE SKQYMCSNDP KLGTYNFLTK FMDTQVYQDL VAENNYVIEY KRLWLKAPFK DATA SEQUENCE PNFVTVDALV IVNDHILMVQ RKAHPGKDLW ALPGGFLECD ETIAQAIIRE DATA SEQUENCE LFEETNINLT HEQLAIAKRc EKVFDYPDRS VRGRTISHVG LFVFDQWPSL DATA SEQUENCE PEINAADDAK DVKWISLGSN IKNICDRMLE DHYQIITILL EEcGK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.219 176.300 -0.134 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.502 32.600 -0.164 0.000 1.302 2 Y N 3.576 123.850 120.300 -0.043 0.000 2.379 2 Y HA 0.102 4.654 4.550 0.004 0.000 0.337 2 Y C 1.145 177.005 175.900 -0.066 0.000 1.238 2 Y CA 0.665 58.733 58.100 -0.053 0.000 1.405 2 Y CB 0.260 38.676 38.460 -0.072 0.000 1.310 2 Y HN 0.281 nan 8.280 nan 0.000 0.569 3 D N 0.857 121.316 120.400 0.098 0.000 2.162 3 D HA -0.000 4.642 4.640 0.004 0.000 0.203 3 D C 0.073 176.359 176.300 -0.024 0.000 0.967 3 D CA 1.557 55.569 54.000 0.019 0.000 0.840 3 D CB 0.385 41.191 40.800 0.010 0.000 0.972 3 D HN 0.174 nan 8.370 nan 0.000 0.482 4 I N 0.858 121.395 120.570 -0.056 0.000 2.534 4 I HA 0.134 4.306 4.170 0.004 0.000 0.288 4 I C -0.135 175.842 176.117 -0.233 0.000 1.077 4 I CA -0.659 60.542 61.300 -0.165 0.000 1.051 4 I CB 1.900 39.750 38.000 -0.250 0.000 1.234 4 I HN -0.204 nan 8.210 nan 0.000 0.425 5 S N 5.391 120.952 115.700 -0.233 0.000 2.593 5 S HA 0.830 5.302 4.470 0.004 0.000 0.297 5 S C -0.583 173.845 174.600 -0.287 0.000 1.112 5 S CA -0.656 57.372 58.200 -0.287 0.000 1.043 5 S CB 2.412 65.480 63.200 -0.220 0.000 1.054 5 S HN 0.280 nan 8.310 nan 0.000 0.516 6 V N 2.870 122.595 119.914 -0.314 0.000 2.444 6 V HA 0.581 4.703 4.120 0.004 0.000 0.294 6 V C -1.174 174.842 176.094 -0.129 0.000 1.022 6 V CA -0.566 61.558 62.300 -0.294 0.000 0.850 6 V CB 0.781 32.309 31.823 -0.492 0.000 0.992 6 V HN 0.881 nan 8.190 nan 0.000 0.426 7 F N 6.116 125.952 119.950 -0.189 0.000 2.529 7 F HA 0.812 5.342 4.527 0.004 0.000 0.320 7 F C -0.709 175.117 175.800 0.043 0.000 1.118 7 F CA -0.844 57.109 58.000 -0.079 0.000 0.915 7 F CB 1.553 40.542 39.000 -0.017 0.000 1.161 7 F HN 0.350 nan 8.300 nan 0.000 0.445 8 I N 4.709 124.984 120.570 -0.491 0.000 2.498 8 I HA 0.811 4.983 4.170 0.004 0.000 0.290 8 I C -0.074 175.787 176.117 -0.427 0.000 1.032 8 I CA -0.381 60.792 61.300 -0.210 0.000 1.073 8 I CB 2.001 40.019 38.000 0.030 0.000 1.251 8 I HN 0.748 nan 8.210 nan 0.000 0.426 9 G N 3.999 112.489 108.800 -0.515 0.000 2.608 9 G HA2 0.434 4.396 3.960 0.004 0.000 0.291 9 G HA3 0.434 4.396 3.960 0.004 0.000 0.291 9 G C -0.286 173.964 174.900 -1.083 0.000 1.425 9 G CA -0.666 43.780 45.100 -1.090 0.000 0.787 9 G HN 0.510 nan 8.290 nan 0.000 0.484 10 R N -0.856 119.150 120.500 -0.823 0.000 2.112 10 R HA 0.251 4.593 4.340 0.004 0.000 0.216 10 R C 0.080 176.234 176.300 -0.244 0.000 1.080 10 R CA 0.313 56.198 56.100 -0.359 0.000 0.996 10 R CB -0.144 30.076 30.300 -0.133 0.000 0.902 10 R HN 0.514 nan 8.270 nan 0.000 0.449 11 F N 1.623 121.501 119.950 -0.120 0.000 2.797 11 F HA -0.221 4.308 4.527 0.004 0.000 0.273 11 F C -0.300 175.499 175.800 -0.001 0.000 1.020 11 F CA 0.146 58.029 58.000 -0.194 0.000 0.961 11 F CB -1.232 37.665 39.000 -0.172 0.000 1.020 11 F HN 0.148 nan 8.300 nan 0.000 0.840 12 Q N 0.901 120.806 119.800 0.175 0.000 2.851 12 Q HA 0.316 4.658 4.340 0.004 0.000 0.331 12 Q C -2.230 173.868 176.000 0.163 0.000 0.979 12 Q CA -1.180 54.741 55.803 0.197 0.000 0.955 12 Q CB 1.727 30.528 28.738 0.104 0.000 1.298 12 Q HN 0.220 nan 8.270 nan 0.000 0.432 13 P HA 0.312 nan 4.420 nan 0.000 0.314 13 P C -0.485 176.874 177.300 0.099 0.000 1.306 13 P CA -0.824 62.317 63.100 0.069 0.000 0.782 13 P CB 0.974 32.587 31.700 -0.146 0.000 1.337 14 F N 1.232 121.126 119.950 -0.093 0.000 2.484 14 F HA 0.288 4.817 4.527 0.003 0.000 0.360 14 F C 0.627 176.404 175.800 -0.037 0.000 1.101 14 F CA 1.042 59.009 58.000 -0.054 0.000 1.251 14 F CB 0.110 38.964 39.000 -0.242 0.000 1.132 14 F HN 0.430 nan 8.300 nan 0.000 0.570 15 H N 2.210 121.105 119.070 -0.290 0.000 2.943 15 H HA 0.435 4.993 4.556 0.004 0.000 0.323 15 H C 0.411 175.302 175.328 -0.728 0.000 1.296 15 H CA -1.182 54.599 56.048 -0.446 0.000 1.155 15 H CB 0.649 30.182 29.762 -0.382 0.000 1.882 15 H HN 0.430 nan 8.280 nan 0.000 0.553 16 K N 0.009 120.131 120.400 -0.464 0.000 2.089 16 K HA -0.171 4.151 4.320 0.004 0.000 0.210 16 K C 2.017 178.311 176.600 -0.510 0.000 1.048 16 K CA 1.939 57.936 56.287 -0.484 0.000 0.926 16 K CB -0.663 31.570 32.500 -0.444 0.000 0.714 16 K HN 0.786 nan 8.250 nan 0.000 0.448 17 G N 0.457 108.741 108.800 -0.860 0.000 2.418 17 G HA2 -0.261 3.701 3.960 0.004 0.000 0.217 17 G HA3 -0.261 3.701 3.960 0.004 0.000 0.217 17 G C 1.044 175.889 174.900 -0.092 0.000 1.158 17 G CA 1.158 46.089 45.100 -0.283 0.000 0.771 17 G HN 0.436 nan 8.290 nan 0.000 0.545 18 H N -0.627 118.286 119.070 -0.262 0.000 2.387 18 H HA -0.027 4.532 4.556 0.004 0.000 0.299 18 H C 2.349 177.487 175.328 -0.317 0.000 1.099 18 H CA 1.040 56.920 56.048 -0.280 0.000 1.315 18 H CB -0.024 29.260 29.762 -0.798 0.000 1.380 18 H HN 0.312 nan 8.280 nan 0.000 0.513 19 L N 0.146 121.179 121.223 -0.318 0.000 2.056 19 L HA -0.158 4.184 4.340 0.004 0.000 0.207 19 L C 2.345 179.202 176.870 -0.020 0.000 1.078 19 L CA 1.859 56.660 54.840 -0.065 0.000 0.749 19 L CB -0.623 41.431 42.059 -0.009 0.000 0.901 19 L HN 0.278 nan 8.230 nan 0.000 0.433 20 H N -0.387 118.642 119.070 -0.069 0.000 2.352 20 H HA -0.145 4.413 4.556 0.004 0.000 0.299 20 H C 1.952 177.267 175.328 -0.022 0.000 1.097 20 H CA 2.242 58.285 56.048 -0.009 0.000 1.311 20 H CB -0.078 29.721 29.762 0.062 0.000 1.377 20 H HN 0.378 nan 8.280 nan 0.000 0.504 21 N N -0.054 118.588 118.700 -0.096 0.000 2.309 21 N HA -0.079 4.663 4.740 0.004 0.000 0.182 21 N C 1.928 177.159 175.510 -0.465 0.000 1.018 21 N CA 1.116 54.050 53.050 -0.193 0.000 0.876 21 N CB -0.047 38.526 38.487 0.143 0.000 0.972 21 N HN 0.453 nan 8.380 nan 0.000 0.434 22 I N 0.583 120.837 120.570 -0.528 0.000 2.406 22 I HA -0.106 4.066 4.170 0.004 0.000 0.249 22 I C 1.923 177.859 176.117 -0.303 0.000 1.122 22 I CA 0.519 61.506 61.300 -0.522 0.000 1.431 22 I CB 0.030 37.797 38.000 -0.389 0.000 1.087 22 I HN 0.008 nan 8.210 nan 0.000 0.424 23 I N 0.454 120.883 120.570 -0.234 0.000 2.179 23 I HA -0.308 3.864 4.170 0.004 0.000 0.242 23 I C 2.408 178.406 176.117 -0.199 0.000 1.088 23 I CA 1.644 62.837 61.300 -0.178 0.000 1.357 23 I CB -0.269 37.660 38.000 -0.119 0.000 1.051 23 I HN 0.136 nan 8.210 nan 0.000 0.409 24 I N 0.824 121.226 120.570 -0.280 0.000 2.163 24 I HA -0.320 3.852 4.170 0.004 0.000 0.243 24 I C 2.811 178.830 176.117 -0.164 0.000 1.085 24 I CA 1.434 62.603 61.300 -0.217 0.000 1.347 24 I CB -0.489 37.365 38.000 -0.243 0.000 1.044 24 I HN 0.197 nan 8.210 nan 0.000 0.408 25 A N 0.590 123.286 122.820 -0.206 0.000 1.948 25 A HA -0.192 4.131 4.320 0.004 0.000 0.220 25 A C 2.253 179.756 177.584 -0.134 0.000 1.177 25 A CA 1.638 53.567 52.037 -0.180 0.000 0.636 25 A CB -0.819 18.035 19.000 -0.243 0.000 0.815 25 A HN 0.446 nan 8.150 nan 0.000 0.449 26 L N -1.079 120.061 121.223 -0.138 0.000 2.418 26 L HA -0.062 4.280 4.340 0.004 0.000 0.218 26 L C 2.306 179.133 176.870 -0.071 0.000 1.125 26 L CA 0.438 55.216 54.840 -0.104 0.000 0.835 26 L CB -0.229 41.762 42.059 -0.113 0.000 0.953 26 L HN 0.470 nan 8.230 nan 0.000 0.454 27 Q N -0.231 119.527 119.800 -0.069 0.000 2.515 27 Q HA -0.030 4.312 4.340 0.004 0.000 0.212 27 Q C 0.885 176.873 176.000 -0.020 0.000 0.970 27 Q CA 0.531 56.308 55.803 -0.043 0.000 0.941 27 Q CB 0.208 28.921 28.738 -0.042 0.000 0.998 27 Q HN 0.498 nan 8.270 nan 0.000 0.518 28 N N -0.627 118.067 118.700 -0.011 0.000 2.129 28 N HA 0.045 4.787 4.740 0.004 0.000 0.222 28 N C -0.340 175.229 175.510 0.098 0.000 1.303 28 N CA 0.343 53.422 53.050 0.047 0.000 0.897 28 N CB 1.390 39.911 38.487 0.057 0.000 1.093 28 N HN 0.066 nan 8.380 nan 0.000 0.501 29 S N -0.838 114.878 115.700 0.027 0.000 2.607 29 S HA 0.503 4.975 4.470 0.004 0.000 0.273 29 S C 0.229 174.815 174.600 -0.023 0.000 1.148 29 S CA -0.639 57.577 58.200 0.026 0.000 0.833 29 S CB 2.665 65.855 63.200 -0.017 0.000 1.130 29 S HN -0.149 nan 8.310 nan 0.000 0.470 30 K N 0.195 120.579 120.400 -0.027 0.000 2.242 30 K HA 0.296 4.618 4.320 0.004 0.000 0.200 30 K C 0.400 176.962 176.600 -0.064 0.000 1.050 30 K CA 0.488 56.750 56.287 -0.042 0.000 0.981 30 K CB 0.160 32.640 32.500 -0.032 0.000 0.795 30 K HN 0.520 nan 8.250 nan 0.000 0.477 31 K N 1.061 121.414 120.400 -0.078 0.000 2.482 31 K HA 0.281 4.603 4.320 0.004 0.000 0.251 31 K C -1.809 174.708 176.600 -0.138 0.000 0.936 31 K CA -0.547 55.675 56.287 -0.108 0.000 0.791 31 K CB 2.413 34.851 32.500 -0.104 0.000 1.213 31 K HN -0.178 nan 8.250 nan 0.000 0.428 32 V N 6.654 126.475 119.914 -0.155 0.000 2.398 32 V HA 0.441 4.563 4.120 0.004 0.000 0.286 32 V C -0.487 175.500 176.094 -0.179 0.000 1.026 32 V CA -0.728 61.472 62.300 -0.165 0.000 0.868 32 V CB 1.030 32.752 31.823 -0.168 0.000 0.982 32 V HN 0.655 nan 8.190 nan 0.000 0.443 33 I N 8.093 128.551 120.570 -0.186 0.000 2.301 33 I HA 0.370 4.543 4.170 0.004 0.000 0.292 33 I C -0.105 175.968 176.117 -0.073 0.000 1.046 33 I CA -0.108 61.075 61.300 -0.194 0.000 1.282 33 I CB 0.987 38.844 38.000 -0.239 0.000 1.409 33 I HN 0.425 nan 8.210 nan 0.000 0.484 34 I N 6.944 127.495 120.570 -0.033 0.000 2.304 34 I HA 0.200 4.372 4.170 0.004 0.000 0.291 34 I C 0.006 176.199 176.117 0.126 0.000 1.018 34 I CA -0.247 61.120 61.300 0.112 0.000 1.260 34 I CB 0.343 38.373 38.000 0.050 0.000 1.390 34 I HN 0.557 nan 8.210 nan 0.000 0.475 35 N N 8.196 126.995 118.700 0.166 0.000 2.425 35 N HA 0.458 5.200 4.740 0.004 0.000 0.268 35 N C -0.644 175.021 175.510 0.258 0.000 0.991 35 N CA -0.431 52.702 53.050 0.137 0.000 0.931 35 N CB 2.363 40.860 38.487 0.016 0.000 1.130 35 N HN 0.435 nan 8.380 nan 0.000 0.493 36 I N 1.511 122.244 120.570 0.271 0.000 2.307 36 I HA 0.237 4.409 4.170 0.004 0.000 0.289 36 I C 1.260 177.459 176.117 0.136 0.000 1.021 36 I CA -0.658 60.834 61.300 0.320 0.000 1.224 36 I CB 1.080 39.354 38.000 0.456 0.000 1.376 36 I HN 0.377 nan 8.210 nan 0.000 0.470 37 G N 3.029 111.883 108.800 0.091 0.000 2.599 37 G HA2 0.295 4.257 3.960 0.004 0.000 0.264 37 G HA3 0.295 4.257 3.960 0.004 0.000 0.264 37 G C 0.301 175.227 174.900 0.044 0.000 1.200 37 G CA -0.340 44.833 45.100 0.121 0.000 0.896 37 G HN 0.699 nan 8.290 nan 0.000 0.536 38 S N -1.858 113.862 115.700 0.033 0.000 3.711 38 S HA -0.199 4.273 4.470 0.004 0.000 0.374 38 S C 0.518 175.069 174.600 -0.082 0.000 0.969 38 S CA 0.434 58.626 58.200 -0.014 0.000 1.198 38 S CB -2.180 61.050 63.200 0.050 0.000 0.903 38 S HN 0.803 nan 8.310 nan 0.000 0.493 39 C N 0.275 119.427 119.300 -0.247 0.000 2.362 39 C HA 0.680 5.142 4.460 0.004 0.000 0.363 39 C C 1.423 176.133 174.990 -0.466 0.000 1.220 39 C CA -0.205 58.479 59.018 -0.556 0.000 2.379 39 C CB -0.591 26.411 27.740 -1.230 0.000 2.351 39 C HN 0.860 nan 8.230 nan 0.000 0.582 40 F N -0.070 119.879 119.950 -0.002 0.000 2.926 40 F HA -0.173 4.357 4.527 0.004 0.000 0.288 40 F C 0.373 176.137 175.800 -0.061 0.000 0.756 40 F CA 0.038 58.007 58.000 -0.052 0.000 1.292 40 F CB -1.821 37.103 39.000 -0.126 0.000 1.482 40 F HN 0.659 nan 8.300 nan 0.000 0.400 41 N N 0.266 119.019 118.700 0.088 0.000 2.384 41 N HA 0.356 5.098 4.740 0.004 0.000 0.301 41 N C 0.076 175.640 175.510 0.091 0.000 1.133 41 N CA -0.229 52.864 53.050 0.072 0.000 0.853 41 N CB 1.572 40.095 38.487 0.060 0.000 1.241 41 N HN 0.074 nan 8.380 nan 0.000 0.502 42 T N 0.768 115.374 114.554 0.086 0.000 2.900 42 T HA 0.224 4.577 4.350 0.004 0.000 0.307 42 T C -2.365 172.392 174.700 0.096 0.000 1.065 42 T CA -0.965 61.193 62.100 0.096 0.000 1.105 42 T CB 0.047 68.964 68.868 0.081 0.000 0.979 42 T HN 0.193 nan 8.240 nan 0.000 0.544 43 P HA 0.207 nan 4.420 nan 0.000 0.264 43 P C -0.949 176.397 177.300 0.077 0.000 1.193 43 P CA -0.044 63.125 63.100 0.114 0.000 0.763 43 P CB 0.160 31.963 31.700 0.172 0.000 0.810 44 N N 1.246 119.983 118.700 0.061 0.000 2.571 44 N HA 0.290 5.033 4.740 0.004 0.000 0.273 44 N C 0.871 176.410 175.510 0.047 0.000 1.340 44 N CA -1.065 52.010 53.050 0.042 0.000 0.789 44 N CB 0.386 38.903 38.487 0.050 0.000 1.514 44 N HN 0.206 nan 8.380 nan 0.000 0.499 45 I N -3.465 117.117 120.570 0.021 0.000 2.423 45 I HA -0.131 4.041 4.170 0.004 0.000 0.254 45 I C 1.199 177.445 176.117 0.214 0.000 1.151 45 I CA 1.110 62.454 61.300 0.074 0.000 1.421 45 I CB -0.279 37.691 38.000 -0.050 0.000 1.079 45 I HN 0.315 nan 8.210 nan 0.000 0.431 46 K N 1.133 121.611 120.400 0.130 0.000 2.243 46 K HA 0.078 4.400 4.320 0.004 0.000 0.201 46 K C 0.076 176.726 176.600 0.083 0.000 1.051 46 K CA 0.705 57.064 56.287 0.121 0.000 0.970 46 K CB -0.338 32.221 32.500 0.099 0.000 0.755 46 K HN 0.408 nan 8.250 nan 0.000 0.465 47 N N 0.905 119.639 118.700 0.056 0.000 2.813 47 N HA 0.108 4.850 4.740 0.004 0.000 0.282 47 N C -2.221 173.258 175.510 -0.051 0.000 1.748 47 N CA -1.072 51.988 53.050 0.017 0.000 0.860 47 N CB 1.484 40.006 38.487 0.058 0.000 1.204 47 N HN -0.095 nan 8.380 nan 0.000 0.490 48 P HA -0.058 nan 4.420 nan 0.000 0.225 48 P C -0.478 176.604 177.300 -0.363 0.000 1.156 48 P CA 0.849 63.738 63.100 -0.352 0.000 0.787 48 P CB 0.226 31.531 31.700 -0.659 0.000 0.802 49 F N 0.370 120.378 119.950 0.098 0.000 2.480 49 F HA 0.335 4.864 4.527 0.004 0.000 0.329 49 F C 1.463 177.305 175.800 0.069 0.000 1.091 49 F CA -1.246 56.785 58.000 0.052 0.000 0.972 49 F CB 1.103 40.033 39.000 -0.118 0.000 1.150 49 F HN -0.237 nan 8.300 nan 0.000 0.467 50 S N 2.080 117.955 115.700 0.292 0.000 2.608 50 S HA 0.107 4.579 4.470 0.004 0.000 0.261 50 S C 0.869 175.561 174.600 0.154 0.000 1.314 50 S CA -0.559 57.765 58.200 0.206 0.000 0.992 50 S CB 0.518 63.851 63.200 0.222 0.000 0.935 50 S HN 0.647 nan 8.310 nan 0.000 0.564 51 F N 1.614 121.552 119.950 -0.019 0.000 2.065 51 F HA -0.110 4.419 4.527 0.004 0.000 0.298 51 F C 2.360 178.139 175.800 -0.035 0.000 1.112 51 F CA 2.247 60.205 58.000 -0.069 0.000 1.212 51 F CB -0.656 38.250 39.000 -0.156 0.000 0.975 51 F HN 0.654 nan 8.300 nan 0.000 0.476 52 E N 0.322 120.419 120.200 -0.171 0.000 2.110 52 E HA -0.235 4.117 4.350 0.004 0.000 0.193 52 E C 2.201 178.641 176.600 -0.266 0.000 0.988 52 E CA 1.473 57.704 56.400 -0.282 0.000 0.804 52 E CB -0.545 29.140 29.700 -0.025 0.000 0.745 52 E HN 0.654 nan 8.360 nan 0.000 0.458 53 Q N 0.239 119.947 119.800 -0.154 0.000 2.050 53 Q HA -0.102 4.240 4.340 0.004 0.000 0.202 53 Q C 2.349 178.013 176.000 -0.559 0.000 0.980 53 Q CA 1.206 56.835 55.803 -0.290 0.000 0.840 53 Q CB -0.130 28.543 28.738 -0.108 0.000 0.898 53 Q HN 0.159 nan 8.270 nan 0.000 0.424 54 R N 0.708 120.971 120.500 -0.396 0.000 2.073 54 R HA -0.135 4.207 4.340 0.004 0.000 0.234 54 R C 2.338 178.365 176.300 -0.455 0.000 1.134 54 R CA 1.414 57.294 56.100 -0.366 0.000 0.952 54 R CB -0.196 30.041 30.300 -0.105 0.000 0.850 54 R HN 0.128 nan 8.270 nan 0.000 0.433 55 K N 1.122 121.198 120.400 -0.541 0.000 2.020 55 K HA -0.289 4.033 4.320 0.004 0.000 0.212 55 K C 2.210 178.537 176.600 -0.454 0.000 1.050 55 K CA 1.967 57.913 56.287 -0.568 0.000 0.929 55 K CB -0.090 31.929 32.500 -0.801 0.000 0.714 55 K HN 0.150 nan 8.250 nan 0.000 0.443 56 Q N 0.228 119.788 119.800 -0.400 0.000 2.061 56 Q HA -0.206 4.136 4.340 0.004 0.000 0.204 56 Q C 2.181 177.974 176.000 -0.346 0.000 0.984 56 Q CA 2.064 57.684 55.803 -0.305 0.000 0.846 56 Q CB -0.090 28.519 28.738 -0.216 0.000 0.902 56 Q HN 0.426 nan 8.270 nan 0.000 0.421 57 M N 0.010 119.326 119.600 -0.474 0.000 2.080 57 M HA -0.223 4.259 4.480 0.004 0.000 0.260 57 M C 2.150 178.151 176.300 -0.498 0.000 1.068 57 M CA 1.543 56.560 55.300 -0.472 0.000 1.109 57 M CB -0.264 31.973 32.600 -0.605 0.000 1.342 57 M HN 0.298 nan 8.290 nan 0.000 0.405 58 I N -0.138 120.035 120.570 -0.663 0.000 2.113 58 I HA -0.307 3.865 4.170 0.004 0.000 0.238 58 I C 2.235 177.937 176.117 -0.691 0.000 1.070 58 I CA 1.574 62.269 61.300 -1.008 0.000 1.332 58 I CB -0.543 36.836 38.000 -1.035 0.000 1.044 58 I HN 0.320 nan 8.210 nan 0.000 0.402 59 E N 0.713 120.625 120.200 -0.479 0.000 2.086 59 E HA -0.283 4.069 4.350 0.004 0.000 0.200 59 E C 2.269 178.714 176.600 -0.259 0.000 1.012 59 E CA 2.156 58.360 56.400 -0.326 0.000 0.812 59 E CB -0.212 29.336 29.700 -0.253 0.000 0.743 59 E HN 0.581 nan 8.360 nan 0.000 0.453 60 S N 0.928 116.486 115.700 -0.236 0.000 2.382 60 S HA -0.190 4.283 4.470 0.004 0.000 0.228 60 S C 1.533 176.050 174.600 -0.139 0.000 1.027 60 S CA 1.453 59.561 58.200 -0.153 0.000 0.991 60 S CB -0.135 63.000 63.200 -0.108 0.000 0.823 60 S HN 0.116 nan 8.310 nan 0.000 0.469 61 D N 1.684 121.965 120.400 -0.198 0.000 2.149 61 D HA 0.106 4.748 4.640 0.004 0.000 0.201 61 D C 2.023 178.259 176.300 -0.106 0.000 0.972 61 D CA 0.778 54.711 54.000 -0.111 0.000 0.835 61 D CB -0.365 40.406 40.800 -0.049 0.000 0.966 61 D HN 0.383 nan 8.370 nan 0.000 0.476 62 L N 0.608 121.703 121.223 -0.215 0.000 2.046 62 L HA -0.186 4.157 4.340 0.004 0.000 0.208 62 L C 2.627 179.431 176.870 -0.109 0.000 1.077 62 L CA 1.091 55.833 54.840 -0.163 0.000 0.747 62 L CB -0.400 41.518 42.059 -0.236 0.000 0.896 62 L HN 0.051 nan 8.230 nan 0.000 0.432 63 Q N 0.066 119.798 119.800 -0.114 0.000 2.084 63 Q HA -0.189 4.153 4.340 0.004 0.000 0.202 63 Q C 2.298 178.269 176.000 -0.049 0.000 0.978 63 Q CA 1.718 57.474 55.803 -0.079 0.000 0.844 63 Q CB 0.034 28.724 28.738 -0.080 0.000 0.898 63 Q HN 0.328 nan 8.270 nan 0.000 0.426 64 V N 0.976 120.867 119.914 -0.039 0.000 2.453 64 V HA -0.289 3.833 4.120 0.004 0.000 0.252 64 V C 2.167 178.259 176.094 -0.003 0.000 1.068 64 V CA 1.801 64.095 62.300 -0.010 0.000 1.070 64 V CB -0.826 31.005 31.823 0.013 0.000 0.664 64 V HN 0.495 nan 8.190 nan 0.000 0.461 65 A N -0.290 122.524 122.820 -0.010 0.000 2.167 65 A HA 0.299 4.621 4.320 0.004 0.000 0.214 65 A C 1.457 179.034 177.584 -0.012 0.000 1.151 65 A CA 0.895 52.930 52.037 -0.002 0.000 0.735 65 A CB -0.351 18.652 19.000 0.006 0.000 0.802 65 A HN 0.555 nan 8.150 nan 0.000 0.467 66 G N 0.092 108.879 108.800 -0.022 0.000 2.347 66 G HA2 0.529 4.492 3.960 0.004 0.000 0.314 66 G HA3 0.529 4.492 3.960 0.004 0.000 0.314 66 G C -0.568 174.306 174.900 -0.045 0.000 1.126 66 G CA -0.428 44.651 45.100 -0.035 0.000 0.929 66 G HN 0.222 nan 8.290 nan 0.000 0.441 67 I N 1.985 122.518 120.570 -0.061 0.000 2.359 67 I HA 0.133 4.305 4.170 0.004 0.000 0.294 67 I C -0.197 175.872 176.117 -0.080 0.000 0.987 67 I CA -0.863 60.394 61.300 -0.072 0.000 1.225 67 I CB 1.879 39.827 38.000 -0.087 0.000 1.366 67 I HN 0.332 nan 8.210 nan 0.000 0.466 68 D N 6.186 126.543 120.400 -0.071 0.000 2.451 68 D HA -0.004 4.638 4.640 0.004 0.000 0.254 68 D C 0.905 177.153 176.300 -0.086 0.000 1.204 68 D CA 0.461 54.419 54.000 -0.070 0.000 0.896 68 D CB 0.948 41.713 40.800 -0.059 0.000 1.136 68 D HN 0.427 nan 8.370 nan 0.000 0.499 69 L N 2.958 124.127 121.223 -0.089 0.000 2.376 69 L HA -0.092 4.250 4.340 0.004 0.000 0.219 69 L C 1.424 178.237 176.870 -0.096 0.000 1.133 69 L CA 0.416 55.193 54.840 -0.105 0.000 0.816 69 L CB -0.097 41.899 42.059 -0.106 0.000 0.933 69 L HN 0.366 nan 8.230 nan 0.000 0.449 70 D N -0.423 119.931 120.400 -0.077 0.000 2.264 70 D HA -0.136 4.506 4.640 0.004 0.000 0.208 70 D C 2.123 178.376 176.300 -0.079 0.000 0.966 70 D CA 1.686 55.645 54.000 -0.067 0.000 0.864 70 D CB -0.020 40.750 40.800 -0.051 0.000 0.933 70 D HN 0.351 nan 8.370 nan 0.000 0.499 71 T N -2.166 112.336 114.554 -0.088 0.000 3.148 71 T HA 0.163 4.515 4.350 0.004 0.000 0.253 71 T C 0.557 175.181 174.700 -0.127 0.000 1.134 71 T CA -0.195 61.846 62.100 -0.098 0.000 1.051 71 T CB 0.053 68.868 68.868 -0.089 0.000 0.959 71 T HN -0.207 nan 8.240 nan 0.000 0.525 72 V N 2.152 121.982 119.914 -0.141 0.000 2.588 72 V HA 0.716 4.839 4.120 0.004 0.000 0.304 72 V C -0.293 175.687 176.094 -0.191 0.000 1.042 72 V CA -1.046 61.151 62.300 -0.172 0.000 0.877 72 V CB 1.826 33.539 31.823 -0.182 0.000 0.996 72 V HN 0.413 nan 8.190 nan 0.000 0.425 73 V N 3.038 122.809 119.914 -0.239 0.000 2.914 73 V HA 0.775 4.897 4.120 0.004 0.000 0.314 73 V C -0.860 175.111 176.094 -0.205 0.000 1.084 73 V CA -0.760 61.372 62.300 -0.280 0.000 0.963 73 V CB 2.203 33.681 31.823 -0.574 0.000 1.025 73 V HN 0.690 nan 8.190 nan 0.000 0.432 74 I N 2.520 123.023 120.570 -0.112 0.000 2.466 74 I HA 0.671 4.843 4.170 0.004 0.000 0.289 74 I C -0.677 175.544 176.117 0.174 0.000 1.026 74 I CA -0.343 60.958 61.300 0.003 0.000 1.078 74 I CB 2.077 40.039 38.000 -0.064 0.000 1.249 74 I HN 0.674 nan 8.210 nan 0.000 0.429 75 E N 6.864 127.185 120.200 0.201 0.000 2.343 75 E HA 0.520 4.872 4.350 0.004 0.000 0.270 75 E C -2.694 173.907 176.600 0.001 0.000 0.895 75 E CA -1.926 54.565 56.400 0.151 0.000 0.767 75 E CB 2.702 32.451 29.700 0.082 0.000 1.248 75 E HN 0.187 nan 8.360 nan 0.000 0.440 76 P HA 0.433 nan 4.420 nan 0.000 0.290 76 P C -0.622 176.531 177.300 -0.246 0.000 1.275 76 P CA -0.545 62.151 63.100 -0.673 0.000 0.841 76 P CB 1.088 31.979 31.700 -1.349 0.000 1.042 77 L N 1.725 122.846 121.223 -0.170 0.000 2.356 77 L HA 0.631 4.974 4.340 0.004 0.000 0.277 77 L C 0.688 177.552 176.870 -0.009 0.000 0.996 77 L CA -1.039 53.799 54.840 -0.003 0.000 0.822 77 L CB 1.839 43.946 42.059 0.080 0.000 1.256 77 L HN 0.384 nan 8.230 nan 0.000 0.413 78 A N 1.993 124.878 122.820 0.107 0.000 2.346 78 A HA 0.255 4.578 4.320 0.004 0.000 0.252 78 A C -0.373 177.077 177.584 -0.222 0.000 1.089 78 A CA -0.429 51.574 52.037 -0.057 0.000 0.797 78 A CB 0.158 19.086 19.000 -0.119 0.000 1.047 78 A HN 0.672 nan 8.150 nan 0.000 0.494 79 D N -0.033 120.119 120.400 -0.414 0.000 2.351 79 D HA 0.338 4.980 4.640 0.004 0.000 0.251 79 D C -1.132 174.618 176.300 -0.916 0.000 1.137 79 D CA 1.156 54.778 54.000 -0.630 0.000 0.879 79 D CB 0.430 40.663 40.800 -0.944 0.000 1.181 79 D HN 0.432 nan 8.370 nan 0.000 0.448 80 Y N 1.718 121.828 120.300 -0.318 0.000 2.490 80 Y HA 0.177 4.729 4.550 0.003 0.000 0.346 80 Y C 0.919 176.633 175.900 -0.310 0.000 1.023 80 Y CA -0.597 57.380 58.100 -0.205 0.000 1.142 80 Y CB -0.152 38.356 38.460 0.080 0.000 1.126 80 Y HN 0.369 nan 8.280 nan 0.000 0.647 81 F N -1.171 118.510 119.950 -0.448 0.000 2.250 81 F HA -0.262 4.267 4.527 0.003 0.000 0.301 81 F C 0.759 176.133 175.800 -0.711 0.000 1.077 81 F CA 1.374 58.827 58.000 -0.911 0.000 1.348 81 F CB -0.069 37.954 39.000 -1.627 0.000 1.040 81 F HN 0.434 nan 8.300 nan 0.000 0.509 82 Y N -1.641 118.767 120.300 0.181 0.000 2.500 82 Y HA 0.242 4.795 4.550 0.004 0.000 0.246 82 Y C 0.341 176.320 175.900 0.131 0.000 1.146 82 Y CA -0.276 57.925 58.100 0.167 0.000 1.230 82 Y CB 0.285 38.887 38.460 0.237 0.000 1.214 82 Y HN -0.063 nan 8.280 nan 0.000 0.526 83 Q N 0.731 120.674 119.800 0.239 0.000 2.928 83 Q HA 0.121 4.463 4.340 0.004 0.000 0.353 83 Q C 0.349 176.438 176.000 0.148 0.000 0.870 83 Q CA -0.096 55.813 55.803 0.177 0.000 0.963 83 Q CB 0.741 29.585 28.738 0.177 0.000 1.419 83 Q HN 0.453 nan 8.270 nan 0.000 0.396 84 E N 0.593 120.878 120.200 0.143 0.000 2.169 84 E HA -0.317 4.035 4.350 0.004 0.000 0.202 84 E C 1.575 178.307 176.600 0.220 0.000 1.016 84 E CA 1.436 57.952 56.400 0.193 0.000 0.817 84 E CB 0.325 30.125 29.700 0.166 0.000 0.736 84 E HN 0.311 nan 8.360 nan 0.000 0.462 85 Q N 1.068 120.931 119.800 0.104 0.000 2.119 85 Q HA -0.122 4.220 4.340 0.004 0.000 0.201 85 Q C 1.637 177.635 176.000 -0.002 0.000 0.972 85 Q CA 1.481 57.314 55.803 0.050 0.000 0.847 85 Q CB 0.114 28.856 28.738 0.008 0.000 0.903 85 Q HN 0.101 nan 8.270 nan 0.000 0.433 86 K N -1.309 119.022 120.400 -0.116 0.000 2.147 86 K HA -0.174 4.149 4.320 0.004 0.000 0.205 86 K C 1.762 178.141 176.600 -0.368 0.000 1.049 86 K CA 1.274 57.329 56.287 -0.386 0.000 0.936 86 K CB -0.337 31.668 32.500 -0.825 0.000 0.722 86 K HN 0.334 nan 8.250 nan 0.000 0.446 87 W N 2.309 123.460 121.300 -0.248 0.000 2.409 87 W HA -0.126 4.536 4.660 0.003 0.000 0.299 87 W C 2.029 178.675 176.519 0.212 0.000 1.203 87 W CA 1.197 58.617 57.345 0.125 0.000 1.298 87 W CB 0.052 29.700 29.460 0.312 0.000 1.127 87 W HN 0.045 nan 8.180 nan 0.000 0.528 88 Q N -0.020 120.029 119.800 0.416 0.000 2.050 88 Q HA -0.235 4.107 4.340 0.004 0.000 0.202 88 Q C 1.751 177.862 176.000 0.185 0.000 0.980 88 Q CA 2.005 58.011 55.803 0.340 0.000 0.840 88 Q CB -0.366 28.455 28.738 0.139 0.000 0.898 88 Q HN 0.210 nan 8.270 nan 0.000 0.424 89 D N 0.177 120.622 120.400 0.075 0.000 2.117 89 D HA -0.174 4.468 4.640 0.004 0.000 0.198 89 D C 1.612 177.930 176.300 0.030 0.000 0.982 89 D CA 1.036 55.066 54.000 0.051 0.000 0.828 89 D CB -0.155 40.646 40.800 0.001 0.000 0.967 89 D HN 0.324 nan 8.370 nan 0.000 0.464 90 E N 0.069 120.246 120.200 -0.039 0.000 2.110 90 E HA -0.160 4.192 4.350 0.004 0.000 0.193 90 E C 2.050 178.593 176.600 -0.096 0.000 0.988 90 E CA 0.413 56.787 56.400 -0.043 0.000 0.804 90 E CB -0.066 29.639 29.700 0.008 0.000 0.745 90 E HN 0.051 nan 8.360 nan 0.000 0.458 91 L N 1.279 122.366 121.223 -0.227 0.000 2.017 91 L HA -0.155 4.187 4.340 0.004 0.000 0.208 91 L C 2.260 179.124 176.870 -0.009 0.000 1.073 91 L CA 1.754 56.446 54.840 -0.246 0.000 0.745 91 L CB -0.388 41.390 42.059 -0.469 0.000 0.894 91 L HN 0.035 nan 8.230 nan 0.000 0.432 92 R N -0.487 120.108 120.500 0.158 0.000 2.083 92 R HA -0.209 4.133 4.340 0.004 0.000 0.237 92 R C 2.415 178.882 176.300 0.278 0.000 1.137 92 R CA 1.768 58.073 56.100 0.342 0.000 0.951 92 R CB -0.442 30.098 30.300 0.400 0.000 0.851 92 R HN 0.357 nan 8.270 nan 0.000 0.434 93 K N 0.473 120.979 120.400 0.175 0.000 2.063 93 K HA -0.174 4.148 4.320 0.004 0.000 0.208 93 K C 1.675 178.318 176.600 0.072 0.000 1.048 93 K CA 1.591 57.955 56.287 0.128 0.000 0.928 93 K CB -0.035 32.507 32.500 0.070 0.000 0.713 93 K HN 0.111 nan 8.250 nan 0.000 0.442 94 N N 0.339 119.055 118.700 0.027 0.000 2.120 94 N HA -0.134 4.608 4.740 0.004 0.000 0.188 94 N C 1.820 177.342 175.510 0.019 0.000 1.024 94 N CA 1.077 54.138 53.050 0.018 0.000 0.852 94 N CB -0.403 38.071 38.487 -0.021 0.000 1.003 94 N HN -0.021 nan 8.380 nan 0.000 0.424 95 V N 0.120 119.971 119.914 -0.106 0.000 2.270 95 V HA -0.198 3.924 4.120 0.004 0.000 0.245 95 V C 1.483 177.429 176.094 -0.247 0.000 1.043 95 V CA 1.382 63.501 62.300 -0.302 0.000 1.014 95 V CB -0.736 30.675 31.823 -0.688 0.000 0.645 95 V HN 0.252 nan 8.190 nan 0.000 0.447 96 Y N 0.367 120.684 120.300 0.027 0.000 2.583 96 Y HA -0.011 4.541 4.550 0.003 0.000 0.293 96 Y C 2.288 178.164 175.900 -0.041 0.000 1.157 96 Y CA 0.817 58.929 58.100 0.019 0.000 1.315 96 Y CB -0.518 37.982 38.460 0.066 0.000 1.021 96 Y HN 0.230 nan 8.280 nan 0.000 0.536 97 K N -0.544 119.858 120.400 0.002 0.000 2.148 97 K HA -0.164 4.158 4.320 0.004 0.000 0.204 97 K C 1.231 177.616 176.600 -0.359 0.000 1.050 97 K CA 1.573 57.739 56.287 -0.202 0.000 0.942 97 K CB -0.006 32.305 32.500 -0.315 0.000 0.724 97 K HN 0.397 nan 8.250 nan 0.000 0.446 98 H N -1.100 117.957 119.070 -0.022 0.000 2.615 98 H HA 0.252 4.810 4.556 0.004 0.000 0.275 98 H C 0.282 175.583 175.328 -0.045 0.000 0.981 98 H CA 0.395 56.416 56.048 -0.045 0.000 1.252 98 H CB 0.339 30.051 29.762 -0.084 0.000 1.447 98 H HN 0.165 nan 8.280 nan 0.000 0.498 99 A N 1.946 124.792 122.820 0.043 0.000 2.407 99 A HA 0.353 4.675 4.320 0.004 0.000 0.248 99 A C 0.197 177.844 177.584 0.104 0.000 1.082 99 A CA 0.037 52.095 52.037 0.036 0.000 0.785 99 A CB 0.532 19.513 19.000 -0.032 0.000 1.020 99 A HN 0.231 nan 8.150 nan 0.000 0.489 100 K N 0.648 121.097 120.400 0.082 0.000 2.350 100 K HA 0.295 4.617 4.320 0.004 0.000 0.241 100 K C -0.520 176.127 176.600 0.079 0.000 0.994 100 K CA -1.026 55.303 56.287 0.071 0.000 0.839 100 K CB 0.918 33.443 32.500 0.042 0.000 1.244 100 K HN 0.799 nan 8.250 nan 0.000 0.443 101 N N 2.432 121.168 118.700 0.059 0.000 1.981 101 N HA -0.228 4.514 4.740 0.004 0.000 0.289 101 N C -0.452 175.094 175.510 0.059 0.000 1.371 101 N CA 0.399 53.480 53.050 0.052 0.000 0.932 101 N CB -0.647 37.859 38.487 0.032 0.000 1.309 101 N HN 0.670 nan 8.380 nan 0.000 0.487 102 N N 0.270 119.019 118.700 0.081 0.000 2.688 102 N HA -0.231 4.511 4.740 0.004 0.000 0.258 102 N C -1.293 174.266 175.510 0.082 0.000 1.016 102 N CA 0.420 53.525 53.050 0.092 0.000 0.747 102 N CB -1.012 37.518 38.487 0.071 0.000 0.895 102 N HN 0.622 nan 8.380 nan 0.000 0.543 103 N N -0.048 118.704 118.700 0.086 0.000 2.492 103 N HA 0.075 4.817 4.740 0.004 0.000 0.260 103 N C -0.037 175.524 175.510 0.086 0.000 1.215 103 N CA 0.102 53.190 53.050 0.063 0.000 0.923 103 N CB 0.566 39.072 38.487 0.033 0.000 1.092 103 N HN 0.464 nan 8.380 nan 0.000 0.448 104 S N 1.186 116.942 115.700 0.094 0.000 2.549 104 S HA 0.482 4.954 4.470 0.004 0.000 0.279 104 S C 0.268 174.941 174.600 0.122 0.000 1.321 104 S CA -0.559 57.745 58.200 0.173 0.000 1.054 104 S CB 0.307 63.636 63.200 0.215 0.000 0.899 104 S HN 0.400 nan 8.310 nan 0.000 0.497 105 I N 1.682 122.278 120.570 0.043 0.000 2.499 105 I HA 0.626 4.798 4.170 0.004 0.000 0.288 105 I C -0.205 175.679 176.117 -0.388 0.000 1.048 105 I CA -0.760 60.351 61.300 -0.316 0.000 1.062 105 I CB 1.937 39.499 38.000 -0.731 0.000 1.238 105 I HN 0.866 nan 8.210 nan 0.000 0.426 106 A N 7.114 129.565 122.820 -0.614 0.000 2.386 106 A HA 0.770 5.092 4.320 0.004 0.000 0.311 106 A C -0.727 176.584 177.584 -0.454 0.000 1.068 106 A CA -0.558 51.097 52.037 -0.637 0.000 0.743 106 A CB 1.267 19.504 19.000 -1.271 0.000 1.258 106 A HN 0.647 nan 8.150 nan 0.000 0.429 107 I N 2.614 123.027 120.570 -0.262 0.000 2.352 107 I HA 0.135 4.307 4.170 0.004 0.000 0.290 107 I C 0.264 176.131 176.117 -0.417 0.000 1.036 107 I CA -0.089 61.045 61.300 -0.275 0.000 1.336 107 I CB 1.613 39.545 38.000 -0.112 0.000 1.407 107 I HN 0.393 nan 8.210 nan 0.000 0.497 108 V N 8.263 127.972 119.914 -0.341 0.000 2.224 108 V HA 0.343 4.465 4.120 0.004 0.000 0.289 108 V C 0.874 176.777 176.094 -0.318 0.000 1.518 108 V CA -0.013 62.094 62.300 -0.321 0.000 1.533 108 V CB -0.273 31.456 31.823 -0.157 0.000 1.460 108 V HN 0.907 nan 8.190 nan 0.000 0.515 109 G N 2.987 111.472 108.800 -0.525 0.000 2.803 109 G HA2 0.215 4.178 3.960 0.004 0.000 0.177 109 G HA3 0.215 4.178 3.960 0.004 0.000 0.177 109 G C -0.270 174.331 174.900 -0.498 0.000 1.629 109 G CA -0.297 44.520 45.100 -0.472 0.000 1.077 109 G HN 0.666 nan 8.290 nan 0.000 0.556 110 H N 0.003 119.303 119.070 0.384 0.000 2.906 110 H HA 0.254 4.812 4.556 0.003 0.000 0.324 110 H C 1.222 176.739 175.328 0.316 0.000 0.973 110 H CA -0.410 55.806 56.048 0.280 0.000 1.321 110 H CB 1.585 31.481 29.762 0.223 0.000 1.535 110 H HN 0.322 nan 8.280 nan 0.000 0.518 111 I N 0.597 121.353 120.570 0.311 0.000 2.315 111 I HA -0.310 3.862 4.170 0.004 0.000 0.251 111 I C 1.726 177.951 176.117 0.180 0.000 1.125 111 I CA 1.330 62.780 61.300 0.250 0.000 1.392 111 I CB -0.188 37.903 38.000 0.151 0.000 1.065 111 I HN 0.287 nan 8.210 nan 0.000 0.424 112 K N 0.998 121.494 120.400 0.160 0.000 2.088 112 K HA 0.066 4.388 4.320 0.004 0.000 0.201 112 K C 0.393 177.058 176.600 0.109 0.000 1.054 112 K CA 0.327 56.676 56.287 0.103 0.000 1.025 112 K CB -0.213 32.326 32.500 0.065 0.000 1.258 112 K HN 0.100 nan 8.250 nan 0.000 0.456 113 D N -0.041 120.414 120.400 0.093 0.000 2.312 113 D HA 0.078 4.721 4.640 0.004 0.000 0.248 113 D C 0.290 176.660 176.300 0.118 0.000 1.086 113 D CA 0.143 54.181 54.000 0.063 0.000 0.948 113 D CB 1.763 42.567 40.800 0.007 0.000 1.162 113 D HN 0.307 nan 8.370 nan 0.000 0.446 114 S N -0.741 114.994 115.700 0.059 0.000 2.608 114 S HA -0.287 4.185 4.470 0.004 0.000 0.256 114 S C 1.795 176.460 174.600 0.107 0.000 1.270 114 S CA 1.552 59.778 58.200 0.042 0.000 1.465 114 S CB -1.198 62.038 63.200 0.061 0.000 1.833 114 S HN 0.646 nan 8.310 nan 0.000 0.641 115 S N 1.869 117.677 115.700 0.179 0.000 2.359 115 S HA -0.216 4.256 4.470 0.004 0.000 0.223 115 S C 2.023 176.557 174.600 -0.111 0.000 1.039 115 S CA 2.134 60.363 58.200 0.048 0.000 1.042 115 S CB -1.153 62.026 63.200 -0.034 0.000 0.915 115 S HN 1.261 nan 8.310 nan 0.000 0.439 116 S N 1.252 116.918 115.700 -0.056 0.000 2.380 116 S HA -0.269 4.203 4.470 0.004 0.000 0.229 116 S C 1.735 176.324 174.600 -0.018 0.000 1.043 116 S CA 1.526 59.698 58.200 -0.046 0.000 1.038 116 S CB -1.343 61.849 63.200 -0.013 0.000 0.872 116 S HN 0.668 nan 8.310 nan 0.000 0.456 117 Y N 1.787 122.002 120.300 -0.142 0.000 2.145 117 Y HA -0.143 4.409 4.550 0.003 0.000 0.286 117 Y C 2.141 177.998 175.900 -0.071 0.000 1.145 117 Y CA 1.209 59.200 58.100 -0.182 0.000 1.148 117 Y CB -0.802 37.461 38.460 -0.328 0.000 0.981 117 Y HN 0.313 nan 8.280 nan 0.000 0.507 118 Y N -0.655 119.696 120.300 0.085 0.000 2.200 118 Y HA -0.198 4.354 4.550 0.003 0.000 0.290 118 Y C 2.451 178.435 175.900 0.140 0.000 1.137 118 Y CA 1.121 59.371 58.100 0.250 0.000 1.163 118 Y CB -0.306 38.433 38.460 0.466 0.000 0.988 118 Y HN 0.053 nan 8.280 nan 0.000 0.518 119 I N -0.130 120.509 120.570 0.116 0.000 2.208 119 I HA -0.325 3.848 4.170 0.004 0.000 0.245 119 I C 2.203 178.297 176.117 -0.038 0.000 1.097 119 I CA 1.397 62.703 61.300 0.011 0.000 1.363 119 I CB -0.262 37.663 38.000 -0.124 0.000 1.051 119 I HN 0.112 nan 8.210 nan 0.000 0.413 120 R N 0.344 120.777 120.500 -0.112 0.000 2.090 120 R HA -0.016 4.326 4.340 0.004 0.000 0.228 120 R C 2.406 178.538 176.300 -0.281 0.000 1.110 120 R CA 1.294 57.297 56.100 -0.161 0.000 0.973 120 R CB -0.512 29.705 30.300 -0.137 0.000 0.869 120 R HN 0.227 nan 8.270 nan 0.000 0.440 121 S N -0.451 114.960 115.700 -0.482 0.000 2.425 121 S HA 0.090 4.562 4.470 0.004 0.000 0.225 121 S C 0.027 174.021 174.600 -1.010 0.000 1.024 121 S CA 0.644 58.339 58.200 -0.841 0.000 0.951 121 S CB 0.139 62.558 63.200 -1.302 0.000 0.796 121 S HN 0.148 nan 8.310 nan 0.000 0.498 122 F N 1.696 121.528 119.950 -0.196 0.000 2.471 122 F HA 0.372 4.902 4.527 0.004 0.000 0.318 122 F C -1.939 173.737 175.800 -0.207 0.000 1.308 122 F CA -2.241 55.559 58.000 -0.333 0.000 1.162 122 F CB 0.924 39.670 39.000 -0.422 0.000 1.383 122 F HN -0.019 nan 8.300 nan 0.000 0.552 123 P HA -0.213 nan 4.420 nan 0.000 0.220 123 P C 1.232 178.539 177.300 0.011 0.000 1.148 123 P CA 1.435 64.523 63.100 -0.021 0.000 0.803 123 P CB 0.267 31.935 31.700 -0.053 0.000 0.782 124 E N -1.276 118.879 120.200 -0.074 0.000 2.482 124 E HA -0.100 4.252 4.350 0.004 0.000 0.196 124 E C -0.044 176.667 176.600 0.184 0.000 1.047 124 E CA 0.428 56.825 56.400 -0.005 0.000 0.869 124 E CB -0.335 29.331 29.700 -0.056 0.000 0.836 124 E HN 0.250 nan 8.360 nan 0.000 0.520 125 W N 1.591 122.980 121.300 0.147 0.000 2.639 125 W HA 0.425 5.087 4.660 0.004 0.000 0.347 125 W C 0.114 176.687 176.519 0.090 0.000 1.067 125 W CA -1.547 55.849 57.345 0.085 0.000 1.218 125 W CB 0.426 29.890 29.460 0.008 0.000 1.393 125 W HN -0.208 nan 8.180 nan 0.000 0.557 126 D N -0.212 120.353 120.400 0.276 0.000 2.414 126 D HA 0.183 4.825 4.640 0.004 0.000 0.251 126 D C -1.126 175.277 176.300 0.171 0.000 1.252 126 D CA 0.215 54.333 54.000 0.196 0.000 0.999 126 D CB 0.552 41.465 40.800 0.188 0.000 1.093 126 D HN 0.238 nan 8.370 nan 0.000 0.515 127 Y N -0.466 119.857 120.300 0.038 0.000 2.477 127 Y HA 0.523 5.075 4.550 0.003 0.000 0.347 127 Y C -1.164 174.742 175.900 0.010 0.000 0.981 127 Y CA -0.792 57.325 58.100 0.029 0.000 1.033 127 Y CB 1.036 39.553 38.460 0.095 0.000 1.245 127 Y HN 0.191 nan 8.280 nan 0.000 0.455 128 I N 5.328 125.505 120.570 -0.655 0.000 2.439 128 I HA 0.497 4.669 4.170 0.004 0.000 0.285 128 I C 0.277 176.030 176.117 -0.606 0.000 1.021 128 I CA -0.808 60.250 61.300 -0.403 0.000 1.091 128 I CB 1.878 39.717 38.000 -0.268 0.000 1.242 128 I HN 0.810 nan 8.210 nan 0.000 0.439 129 G N 3.829 112.501 108.800 -0.214 0.000 2.444 129 G HA2 0.477 4.439 3.960 0.004 0.000 0.268 129 G HA3 0.477 4.439 3.960 0.004 0.000 0.268 129 G C 0.735 175.622 174.900 -0.023 0.000 1.203 129 G CA -0.332 44.751 45.100 -0.029 0.000 0.835 129 G HN 0.557 nan 8.290 nan 0.000 0.543 130 V N -1.325 118.591 119.914 0.003 0.000 3.219 130 V HA 0.198 4.320 4.120 0.004 0.000 0.240 130 V C 0.386 176.473 176.094 -0.011 0.000 1.222 130 V CA -0.075 62.242 62.300 0.028 0.000 1.181 130 V CB -0.789 31.061 31.823 0.045 0.000 0.941 130 V HN 0.423 nan 8.190 nan 0.000 0.471 131 D N 3.236 123.631 120.400 -0.009 0.000 2.836 131 D HA 0.110 4.752 4.640 0.004 0.000 0.220 131 D C 0.280 176.184 176.300 -0.661 0.000 1.094 131 D CA 1.658 55.572 54.000 -0.143 0.000 0.820 131 D CB -0.319 40.483 40.800 0.003 0.000 1.171 131 D HN 0.516 nan 8.370 nan 0.000 0.507 132 N N 1.120 119.150 118.700 -1.116 0.000 3.884 132 N HA -0.125 4.617 4.740 0.004 0.000 0.107 132 N C -0.562 174.834 175.510 -0.189 0.000 0.820 132 N CA -0.195 52.633 53.050 -0.369 0.000 3.261 132 N CB -1.088 37.374 38.487 -0.043 0.000 1.236 132 N HN 0.309 nan 8.380 nan 0.000 0.813 133 Y N -0.393 119.933 120.300 0.042 0.000 2.583 133 Y HA 0.316 4.869 4.550 0.004 0.000 0.293 133 Y C 0.756 176.612 175.900 -0.073 0.000 1.157 133 Y CA 0.079 58.173 58.100 -0.010 0.000 1.315 133 Y CB 0.007 38.461 38.460 -0.011 0.000 1.021 133 Y HN -0.131 nan 8.280 nan 0.000 0.536 134 K N 1.791 122.290 120.400 0.166 0.000 2.206 134 K HA 0.243 4.566 4.320 0.004 0.000 0.264 134 K C -0.911 175.544 176.600 -0.242 0.000 0.967 134 K CA -0.634 55.577 56.287 -0.127 0.000 0.844 134 K CB 0.771 33.144 32.500 -0.212 0.000 1.099 134 K HN 0.148 nan 8.250 nan 0.000 0.441 135 N N 2.857 121.336 118.700 -0.368 0.000 2.807 135 N HA 0.124 4.866 4.740 0.004 0.000 0.259 135 N C -1.197 174.050 175.510 -0.438 0.000 1.149 135 N CA -0.200 52.682 53.050 -0.280 0.000 1.042 135 N CB -0.122 38.260 38.487 -0.175 0.000 1.367 135 N HN 0.282 nan 8.380 nan 0.000 0.516 136 F N 1.109 120.903 119.950 -0.259 0.000 2.423 136 F HA 0.145 4.674 4.527 0.003 0.000 0.356 136 F C 1.017 176.756 175.800 -0.102 0.000 1.170 136 F CA -0.848 56.871 58.000 -0.467 0.000 1.163 136 F CB 0.139 38.537 39.000 -1.003 0.000 1.318 136 F HN 0.408 nan 8.300 nan 0.000 0.569 137 N N 2.638 121.488 118.700 0.250 0.000 2.439 137 N HA 0.270 5.012 4.740 0.004 0.000 0.243 137 N C 1.009 176.717 175.510 0.330 0.000 1.088 137 N CA -0.064 53.132 53.050 0.244 0.000 0.940 137 N CB 0.900 39.486 38.487 0.166 0.000 1.180 137 N HN 0.704 nan 8.380 nan 0.000 0.505 138 A N 3.402 126.386 122.820 0.274 0.000 1.883 138 A HA -0.167 4.155 4.320 0.004 0.000 0.217 138 A C 2.063 179.768 177.584 0.201 0.000 1.186 138 A CA 1.834 54.027 52.037 0.261 0.000 0.624 138 A CB -0.849 18.290 19.000 0.232 0.000 0.822 138 A HN 0.719 nan 8.150 nan 0.000 0.444 139 T N -0.479 114.168 114.554 0.154 0.000 2.652 139 T HA -0.205 4.147 4.350 0.004 0.000 0.267 139 T C 1.882 176.645 174.700 0.104 0.000 1.039 139 T CA 1.655 63.829 62.100 0.123 0.000 1.153 139 T CB -0.323 68.603 68.868 0.098 0.000 0.863 139 T HN 0.726 nan 8.240 nan 0.000 0.428 140 E N -0.116 120.148 120.200 0.107 0.000 2.118 140 E HA -0.173 4.179 4.350 0.004 0.000 0.195 140 E C 1.973 178.569 176.600 -0.007 0.000 0.992 140 E CA 0.965 57.408 56.400 0.072 0.000 0.804 140 E CB -0.254 29.516 29.700 0.117 0.000 0.741 140 E HN 0.567 nan 8.360 nan 0.000 0.458 141 F N 1.373 121.217 119.950 -0.176 0.000 2.075 141 F HA -0.108 4.421 4.527 0.003 0.000 0.297 141 F C 2.422 178.105 175.800 -0.194 0.000 1.113 141 F CA 1.633 59.401 58.000 -0.387 0.000 1.218 141 F CB -0.068 38.519 39.000 -0.688 0.000 0.984 141 F HN -0.130 nan 8.300 nan 0.000 0.472 142 R N -0.165 120.338 120.500 0.005 0.000 2.096 142 R HA -0.167 4.175 4.340 0.004 0.000 0.235 142 R C 2.270 178.347 176.300 -0.371 0.000 1.127 142 R CA 1.417 57.390 56.100 -0.211 0.000 0.968 142 R CB -0.471 29.761 30.300 -0.113 0.000 0.861 142 R HN 0.374 nan 8.270 nan 0.000 0.440 143 Q N 0.987 120.733 119.800 -0.091 0.000 2.061 143 Q HA -0.169 4.173 4.340 0.004 0.000 0.204 143 Q C 1.921 177.906 176.000 -0.025 0.000 0.984 143 Q CA 1.595 57.417 55.803 0.031 0.000 0.846 143 Q CB -0.154 28.624 28.738 0.067 0.000 0.902 143 Q HN 0.388 nan 8.270 nan 0.000 0.421 144 K N -0.273 120.056 120.400 -0.118 0.000 2.097 144 K HA -0.113 4.210 4.320 0.004 0.000 0.205 144 K C 2.027 178.560 176.600 -0.112 0.000 1.050 144 K CA 0.917 57.131 56.287 -0.121 0.000 0.938 144 K CB -0.337 32.054 32.500 -0.182 0.000 0.718 144 K HN 0.090 nan 8.250 nan 0.000 0.442 145 F N 1.316 121.011 119.950 -0.424 0.000 2.171 145 F HA -0.204 4.325 4.527 0.003 0.000 0.300 145 F C 1.736 177.576 175.800 0.067 0.000 1.090 145 F CA 1.336 59.169 58.000 -0.278 0.000 1.293 145 F CB -0.403 38.359 39.000 -0.397 0.000 1.013 145 F HN 0.011 nan 8.300 nan 0.000 0.486 146 Y N -0.473 119.853 120.300 0.043 0.000 2.497 146 Y HA -0.121 4.431 4.550 0.004 0.000 0.292 146 Y C 1.622 177.485 175.900 -0.061 0.000 1.137 146 Y CA 0.483 58.534 58.100 -0.082 0.000 1.285 146 Y CB -0.394 38.032 38.460 -0.056 0.000 0.991 146 Y HN 0.042 nan 8.280 nan 0.000 0.556 147 N N -0.273 118.486 118.700 0.099 0.000 2.313 147 N HA 0.076 4.818 4.740 0.004 0.000 0.207 147 N C 1.228 176.771 175.510 0.054 0.000 1.141 147 N CA 0.911 54.000 53.050 0.064 0.000 0.830 147 N CB 0.763 39.274 38.487 0.040 0.000 1.008 147 N HN 0.495 nan 8.380 nan 0.000 0.481 148 G N 0.931 109.768 108.800 0.062 0.000 2.176 148 G HA2 -0.261 3.702 3.960 0.004 0.000 0.253 148 G HA3 -0.261 3.702 3.960 0.004 0.000 0.253 148 G C 0.028 174.945 174.900 0.028 0.000 0.979 148 G CA -0.170 44.951 45.100 0.036 0.000 0.641 148 G HN 0.322 nan 8.290 nan 0.000 0.530 149 I N 0.939 121.524 120.570 0.024 0.000 2.406 149 I HA 0.503 4.675 4.170 0.004 0.000 0.290 149 I C 0.204 176.331 176.117 0.016 0.000 0.999 149 I CA -1.054 60.264 61.300 0.029 0.000 1.124 149 I CB 1.754 39.752 38.000 -0.002 0.000 1.289 149 I HN -0.026 nan 8.210 nan 0.000 0.441 150 I N 5.310 125.926 120.570 0.076 0.000 2.307 150 I HA 0.165 4.337 4.170 0.004 0.000 0.289 150 I C 0.100 176.194 176.117 -0.039 0.000 1.021 150 I CA -0.163 61.156 61.300 0.031 0.000 1.224 150 I CB 1.074 39.186 38.000 0.186 0.000 1.376 150 I HN 0.517 nan 8.210 nan 0.000 0.470 151 S N 6.652 122.290 115.700 -0.104 0.000 2.457 151 S HA 0.074 4.546 4.470 0.004 0.000 0.294 151 S C 1.228 175.937 174.600 0.183 0.000 1.201 151 S CA -0.469 57.778 58.200 0.077 0.000 1.112 151 S CB 0.291 63.563 63.200 0.120 0.000 1.018 151 S HN 0.554 nan 8.310 nan 0.000 0.511 152 K N 2.424 122.861 120.400 0.061 0.000 2.103 152 K HA -0.187 4.135 4.320 0.004 0.000 0.207 152 K C 2.374 179.029 176.600 0.092 0.000 1.048 152 K CA 1.135 57.409 56.287 -0.021 0.000 0.930 152 K CB -0.083 32.423 32.500 0.010 0.000 0.716 152 K HN 0.671 nan 8.250 nan 0.000 0.444 153 Q N 0.347 120.256 119.800 0.180 0.000 2.437 153 Q HA -0.168 4.174 4.340 0.004 0.000 0.210 153 Q C 1.118 177.253 176.000 0.226 0.000 0.972 153 Q CA 1.488 57.393 55.803 0.171 0.000 0.903 153 Q CB -0.240 28.569 28.738 0.118 0.000 0.967 153 Q HN 0.459 nan 8.270 nan 0.000 0.486 154 Y N 0.180 120.571 120.300 0.152 0.000 2.420 154 Y HA 0.160 4.713 4.550 0.003 0.000 0.292 154 Y C 1.179 177.028 175.900 -0.085 0.000 1.119 154 Y CA 0.218 58.344 58.100 0.043 0.000 1.229 154 Y CB 0.285 38.771 38.460 0.042 0.000 1.026 154 Y HN 0.047 nan 8.280 nan 0.000 0.554 155 M N -0.437 119.221 119.600 0.097 0.000 2.146 155 M HA 0.007 4.489 4.480 0.004 0.000 0.352 155 M C 1.112 177.437 176.300 0.042 0.000 1.343 155 M CA -0.080 55.230 55.300 0.018 0.000 1.115 155 M CB 0.485 33.007 32.600 -0.131 0.000 1.657 155 M HN 0.302 nan 8.290 nan 0.000 0.471 156 C N 1.054 120.392 119.300 0.062 0.000 2.413 156 C HA -0.085 4.377 4.460 0.004 0.000 0.277 156 C C 1.743 176.790 174.990 0.094 0.000 1.265 156 C CA 0.655 59.719 59.018 0.075 0.000 1.752 156 C CB -0.503 27.309 27.740 0.120 0.000 1.998 156 C HN 0.872 nan 8.230 nan 0.000 0.489 157 S N 1.600 117.381 115.700 0.136 0.000 2.525 157 S HA 0.269 4.741 4.470 0.004 0.000 0.278 157 S C 0.644 175.410 174.600 0.278 0.000 1.234 157 S CA -0.481 57.826 58.200 0.179 0.000 1.058 157 S CB 0.429 63.745 63.200 0.193 0.000 0.983 157 S HN 0.626 nan 8.310 nan 0.000 0.495 158 N N 2.593 121.431 118.700 0.230 0.000 2.280 158 N HA 0.143 4.885 4.740 0.004 0.000 0.192 158 N C -0.684 174.994 175.510 0.280 0.000 1.109 158 N CA -0.289 52.925 53.050 0.274 0.000 0.855 158 N CB 0.203 38.786 38.487 0.159 0.000 0.974 158 N HN 0.468 nan 8.380 nan 0.000 0.482 159 D N 0.803 121.311 120.400 0.179 0.000 2.381 159 D HA 0.232 4.874 4.640 0.004 0.000 0.235 159 D C -1.935 174.203 176.300 -0.271 0.000 1.068 159 D CA -2.318 51.675 54.000 -0.012 0.000 0.832 159 D CB 2.138 42.938 40.800 0.000 0.000 1.101 159 D HN -0.057 nan 8.370 nan 0.000 0.515 160 P HA -0.029 nan 4.420 nan 0.000 0.239 160 P C 0.463 177.517 177.300 -0.409 0.000 1.184 160 P CA 0.544 63.009 63.100 -1.059 0.000 0.760 160 P CB 0.318 31.481 31.700 -0.895 0.000 0.884 161 K N -0.856 119.410 120.400 -0.222 0.000 2.404 161 K HA 0.197 4.519 4.320 0.004 0.000 0.194 161 K C 0.755 177.320 176.600 -0.058 0.000 1.023 161 K CA 0.248 56.468 56.287 -0.110 0.000 1.094 161 K CB 0.190 32.644 32.500 -0.077 0.000 0.841 161 K HN 0.223 nan 8.250 nan 0.000 0.523 162 L N -0.715 120.482 121.223 -0.044 0.000 2.350 162 L HA 0.490 4.832 4.340 0.004 0.000 0.260 162 L C 0.501 177.409 176.870 0.063 0.000 1.015 162 L CA -0.802 54.043 54.840 0.009 0.000 0.821 162 L CB 1.928 43.993 42.059 0.010 0.000 1.370 162 L HN 0.230 nan 8.230 nan 0.000 0.416 163 G N 0.396 109.225 108.800 0.047 0.000 2.697 163 G HA2 -0.274 3.688 3.960 0.004 0.000 0.240 163 G HA3 -0.274 3.688 3.960 0.004 0.000 0.240 163 G C 0.540 175.488 174.900 0.081 0.000 1.346 163 G CA 0.097 45.227 45.100 0.049 0.000 0.887 163 G HN 0.639 nan 8.290 nan 0.000 0.569 164 T N -0.109 114.476 114.554 0.051 0.000 2.699 164 T HA -0.208 4.144 4.350 0.004 0.000 0.268 164 T C 1.927 176.734 174.700 0.178 0.000 1.036 164 T CA 2.521 64.642 62.100 0.035 0.000 1.147 164 T CB -0.328 68.522 68.868 -0.029 0.000 0.862 164 T HN 0.534 nan 8.240 nan 0.000 0.446 165 Y N 2.703 123.041 120.300 0.062 0.000 2.102 165 Y HA -0.228 4.324 4.550 0.003 0.000 0.280 165 Y C 2.406 178.366 175.900 0.099 0.000 1.178 165 Y CA 1.139 59.296 58.100 0.096 0.000 1.146 165 Y CB -0.926 37.588 38.460 0.090 0.000 0.968 165 Y HN 0.291 nan 8.280 nan 0.000 0.504 166 N N -0.722 118.102 118.700 0.206 0.000 2.106 166 N HA -0.225 4.517 4.740 0.004 0.000 0.188 166 N C 2.167 177.747 175.510 0.118 0.000 1.029 166 N CA 1.184 54.283 53.050 0.082 0.000 0.848 166 N CB -0.617 37.891 38.487 0.034 0.000 1.007 166 N HN 0.381 nan 8.380 nan 0.000 0.423 167 F N 1.995 121.953 119.950 0.012 0.000 2.091 167 F HA -0.166 4.363 4.527 0.003 0.000 0.299 167 F C 2.175 178.005 175.800 0.051 0.000 1.103 167 F CA 1.356 59.346 58.000 -0.017 0.000 1.228 167 F CB -0.237 38.678 39.000 -0.142 0.000 0.984 167 F HN 0.014 nan 8.300 nan 0.000 0.477 168 L N -0.754 120.633 121.223 0.273 0.000 2.093 168 L HA -0.200 4.142 4.340 0.004 0.000 0.208 168 L C 2.345 179.435 176.870 0.367 0.000 1.085 168 L CA 1.593 56.611 54.840 0.296 0.000 0.755 168 L CB -1.236 40.922 42.059 0.164 0.000 0.904 168 L HN 0.128 nan 8.230 nan 0.000 0.435 169 T N -0.118 114.591 114.554 0.257 0.000 2.684 169 T HA -0.197 4.155 4.350 0.004 0.000 0.267 169 T C 1.904 176.636 174.700 0.054 0.000 1.036 169 T CA 1.379 63.573 62.100 0.158 0.000 1.148 169 T CB -0.097 68.817 68.868 0.077 0.000 0.863 169 T HN 0.310 nan 8.240 nan 0.000 0.436 170 K N 0.136 120.536 120.400 -0.001 0.000 2.103 170 K HA 0.040 4.362 4.320 0.004 0.000 0.204 170 K C 2.018 178.574 176.600 -0.074 0.000 1.052 170 K CA 0.831 57.076 56.287 -0.070 0.000 0.945 170 K CB -0.350 32.075 32.500 -0.124 0.000 0.722 170 K HN 0.306 nan 8.250 nan 0.000 0.443 171 F N 1.907 121.730 119.950 -0.213 0.000 2.269 171 F HA -0.109 4.420 4.527 0.003 0.000 0.301 171 F C 1.963 177.739 175.800 -0.040 0.000 1.082 171 F CA 1.227 59.169 58.000 -0.097 0.000 1.360 171 F CB -0.068 38.947 39.000 0.026 0.000 1.041 171 F HN -0.085 nan 8.300 nan 0.000 0.512 172 M N -0.408 119.127 119.600 -0.108 0.000 2.557 172 M HA -0.121 4.361 4.480 0.004 0.000 0.259 172 M C 0.564 176.645 176.300 -0.365 0.000 1.086 172 M CA 0.881 55.756 55.300 -0.709 0.000 1.096 172 M CB -0.273 31.927 32.600 -0.668 0.000 1.424 172 M HN 0.000 nan 8.290 nan 0.000 0.488 173 D N 0.460 120.747 120.400 -0.187 0.000 2.339 173 D HA 0.039 4.681 4.640 0.004 0.000 0.217 173 D C 0.954 177.199 176.300 -0.093 0.000 1.050 173 D CA 0.428 54.365 54.000 -0.105 0.000 0.856 173 D CB 0.187 40.939 40.800 -0.079 0.000 0.922 173 D HN 0.334 nan 8.370 nan 0.000 0.518 174 T N -2.073 112.390 114.554 -0.152 0.000 2.927 174 T HA 0.204 4.556 4.350 0.004 0.000 0.281 174 T C 1.125 175.778 174.700 -0.078 0.000 0.998 174 T CA -0.580 61.424 62.100 -0.161 0.000 1.019 174 T CB 2.671 71.348 68.868 -0.318 0.000 1.061 174 T HN -0.320 nan 8.240 nan 0.000 0.518 175 Q N 0.679 120.442 119.800 -0.062 0.000 2.079 175 Q HA -0.030 4.312 4.340 0.004 0.000 0.200 175 Q C 2.013 177.998 176.000 -0.025 0.000 0.974 175 Q CA 1.646 57.434 55.803 -0.025 0.000 0.840 175 Q CB -1.165 27.564 28.738 -0.014 0.000 0.898 175 Q HN 0.662 nan 8.270 nan 0.000 0.430 176 V N 0.481 120.365 119.914 -0.051 0.000 2.324 176 V HA -0.304 3.818 4.120 0.004 0.000 0.250 176 V C 2.035 178.147 176.094 0.031 0.000 1.060 176 V CA 2.213 64.513 62.300 -0.000 0.000 1.042 176 V CB -0.912 30.942 31.823 0.053 0.000 0.650 176 V HN 0.515 nan 8.190 nan 0.000 0.450 177 Y N 0.723 120.897 120.300 -0.210 0.000 2.097 177 Y HA -0.289 4.263 4.550 0.004 0.000 0.282 177 Y C 2.793 178.699 175.900 0.011 0.000 1.152 177 Y CA 2.025 60.122 58.100 -0.004 0.000 1.136 177 Y CB -0.190 38.211 38.460 -0.100 0.000 0.975 177 Y HN 0.172 nan 8.280 nan 0.000 0.498 178 Q N 0.649 120.420 119.800 -0.047 0.000 2.112 178 Q HA -0.211 4.131 4.340 0.004 0.000 0.206 178 Q C 1.784 177.701 176.000 -0.139 0.000 0.987 178 Q CA 1.907 57.643 55.803 -0.112 0.000 0.858 178 Q CB -0.614 28.119 28.738 -0.008 0.000 0.905 178 Q HN 0.635 nan 8.270 nan 0.000 0.420 179 D N -0.001 120.352 120.400 -0.080 0.000 2.144 179 D HA -0.093 4.549 4.640 0.004 0.000 0.200 179 D C 2.149 178.372 176.300 -0.127 0.000 0.978 179 D CA 0.594 54.562 54.000 -0.054 0.000 0.833 179 D CB -0.156 40.643 40.800 -0.002 0.000 0.961 179 D HN 0.231 nan 8.370 nan 0.000 0.470 180 L N 0.460 121.581 121.223 -0.171 0.000 2.046 180 L HA -0.138 4.204 4.340 0.004 0.000 0.208 180 L C 2.592 179.113 176.870 -0.581 0.000 1.077 180 L CA 0.609 55.259 54.840 -0.316 0.000 0.747 180 L CB -0.411 41.550 42.059 -0.162 0.000 0.896 180 L HN -0.072 nan 8.230 nan 0.000 0.432 181 V N 0.194 119.762 119.914 -0.577 0.000 2.332 181 V HA -0.324 3.798 4.120 0.004 0.000 0.248 181 V C 2.779 178.674 176.094 -0.333 0.000 1.055 181 V CA 1.886 63.887 62.300 -0.498 0.000 1.038 181 V CB -0.946 30.597 31.823 -0.466 0.000 0.651 181 V HN 0.495 nan 8.190 nan 0.000 0.450 182 A N -0.430 122.232 122.820 -0.264 0.000 1.883 182 A HA -0.298 4.024 4.320 0.004 0.000 0.217 182 A C 2.296 179.598 177.584 -0.470 0.000 1.186 182 A CA 2.142 54.047 52.037 -0.220 0.000 0.624 182 A CB -0.546 18.424 19.000 -0.050 0.000 0.822 182 A HN 0.643 nan 8.150 nan 0.000 0.444 183 E N -0.322 119.560 120.200 -0.530 0.000 2.051 183 E HA -0.267 4.085 4.350 0.004 0.000 0.192 183 E C 1.997 178.424 176.600 -0.288 0.000 0.991 183 E CA 1.409 57.473 56.400 -0.560 0.000 0.799 183 E CB -0.227 29.297 29.700 -0.293 0.000 0.748 183 E HN 0.610 nan 8.360 nan 0.000 0.449 184 N N 0.700 119.203 118.700 -0.329 0.000 2.069 184 N HA -0.183 4.559 4.740 0.004 0.000 0.191 184 N C 1.576 177.014 175.510 -0.120 0.000 1.031 184 N CA 1.882 54.790 53.050 -0.236 0.000 0.852 184 N CB -0.187 38.071 38.487 -0.383 0.000 1.018 184 N HN 0.169 nan 8.380 nan 0.000 0.423 185 N N -0.423 118.198 118.700 -0.131 0.000 2.104 185 N HA -0.214 4.528 4.740 0.004 0.000 0.190 185 N C 1.580 177.067 175.510 -0.038 0.000 1.024 185 N CA 1.093 54.103 53.050 -0.066 0.000 0.853 185 N CB -0.813 37.639 38.487 -0.058 0.000 1.008 185 N HN 0.477 nan 8.380 nan 0.000 0.424 186 Y N 1.922 122.124 120.300 -0.162 0.000 2.114 186 Y HA -0.225 4.327 4.550 0.004 0.000 0.282 186 Y C 2.196 178.094 175.900 -0.002 0.000 1.165 186 Y CA 1.470 59.516 58.100 -0.091 0.000 1.148 186 Y CB -0.460 37.878 38.460 -0.203 0.000 0.972 186 Y HN -0.169 nan 8.280 nan 0.000 0.504 187 V N 0.900 120.729 119.914 -0.141 0.000 2.358 187 V HA -0.313 3.809 4.120 0.004 0.000 0.246 187 V C 2.457 178.507 176.094 -0.073 0.000 1.047 187 V CA 2.088 64.297 62.300 -0.152 0.000 1.035 187 V CB -0.665 31.171 31.823 0.023 0.000 0.658 187 V HN 0.506 nan 8.190 nan 0.000 0.452 188 I N 0.304 120.850 120.570 -0.041 0.000 2.163 188 I HA -0.273 3.899 4.170 0.004 0.000 0.243 188 I C 2.642 178.748 176.117 -0.018 0.000 1.085 188 I CA 2.066 63.363 61.300 -0.006 0.000 1.347 188 I CB -0.415 37.585 38.000 -0.001 0.000 1.044 188 I HN 0.387 nan 8.210 nan 0.000 0.408 189 E N 0.893 121.058 120.200 -0.058 0.000 2.077 189 E HA -0.286 4.066 4.350 0.004 0.000 0.193 189 E C 2.173 178.737 176.600 -0.060 0.000 0.989 189 E CA 1.567 57.933 56.400 -0.058 0.000 0.800 189 E CB -0.559 29.110 29.700 -0.053 0.000 0.746 189 E HN 0.472 nan 8.360 nan 0.000 0.452 190 Y N 1.182 121.323 120.300 -0.265 0.000 2.128 190 Y HA -0.214 4.338 4.550 0.004 0.000 0.284 190 Y C 1.913 177.856 175.900 0.072 0.000 1.154 190 Y CA 2.392 60.382 58.100 -0.184 0.000 1.149 190 Y CB -0.006 38.191 38.460 -0.439 0.000 0.976 190 Y HN -0.001 nan 8.280 nan 0.000 0.505 191 K N -0.306 120.220 120.400 0.209 0.000 2.147 191 K HA -0.204 4.118 4.320 0.004 0.000 0.205 191 K C 2.299 178.984 176.600 0.141 0.000 1.049 191 K CA 1.349 57.773 56.287 0.227 0.000 0.936 191 K CB -0.236 32.367 32.500 0.171 0.000 0.722 191 K HN 0.291 nan 8.250 nan 0.000 0.446 192 R N 1.571 122.099 120.500 0.047 0.000 2.081 192 R HA -0.114 4.228 4.340 0.004 0.000 0.235 192 R C 2.144 178.410 176.300 -0.055 0.000 1.131 192 R CA 1.139 57.239 56.100 -0.000 0.000 0.960 192 R CB -0.363 29.923 30.300 -0.024 0.000 0.856 192 R HN 0.117 nan 8.270 nan 0.000 0.436 193 L N -0.765 120.376 121.223 -0.135 0.000 2.197 193 L HA -0.199 4.143 4.340 0.004 0.000 0.215 193 L C 1.283 177.899 176.870 -0.423 0.000 1.095 193 L CA 1.378 56.026 54.840 -0.319 0.000 0.764 193 L CB -0.265 41.512 42.059 -0.470 0.000 0.897 193 L HN 0.350 nan 8.230 nan 0.000 0.436 194 W N -1.694 119.545 121.300 -0.103 0.000 3.102 194 W HA 0.207 4.869 4.660 0.004 0.000 0.401 194 W C 1.615 178.113 176.519 -0.035 0.000 1.070 194 W CA -0.575 56.739 57.345 -0.052 0.000 1.921 194 W CB 0.214 29.677 29.460 0.005 0.000 1.118 194 W HN -0.015 nan 8.180 nan 0.000 0.647 195 L N 0.751 122.025 121.223 0.086 0.000 2.109 195 L HA -0.040 4.302 4.340 0.004 0.000 0.207 195 L C 2.059 178.943 176.870 0.023 0.000 1.086 195 L CA 1.425 56.299 54.840 0.056 0.000 0.760 195 L CB 0.063 42.130 42.059 0.015 0.000 0.910 195 L HN -0.333 nan 8.230 nan 0.000 0.437 196 K N 0.075 120.470 120.400 -0.009 0.000 2.498 196 K HA 0.373 4.695 4.320 0.004 0.000 0.207 196 K C -0.129 176.459 176.600 -0.020 0.000 1.033 196 K CA -0.102 56.168 56.287 -0.029 0.000 1.138 196 K CB -0.183 32.287 32.500 -0.050 0.000 0.860 196 K HN 0.116 nan 8.250 nan 0.000 0.490 197 A N 1.381 124.227 122.820 0.044 0.000 2.477 197 A HA 0.284 4.606 4.320 0.004 0.000 0.246 197 A C -1.463 176.129 177.584 0.014 0.000 1.078 197 A CA -0.859 51.240 52.037 0.103 0.000 0.770 197 A CB 0.109 19.311 19.000 0.336 0.000 1.011 197 A HN 0.144 nan 8.150 nan 0.000 0.494 198 P HA -0.016 nan 4.420 nan 0.000 0.219 198 P C -0.318 176.590 177.300 -0.652 0.000 1.146 198 P CA 1.307 64.224 63.100 -0.306 0.000 0.808 198 P CB 0.013 31.589 31.700 -0.207 0.000 0.779 199 F N -2.020 117.947 119.950 0.029 0.000 2.613 199 F HA 0.398 4.927 4.527 0.004 0.000 0.310 199 F C 0.427 176.217 175.800 -0.017 0.000 1.085 199 F CA -1.490 56.508 58.000 -0.003 0.000 0.945 199 F CB 1.177 40.164 39.000 -0.021 0.000 1.298 199 F HN -0.596 nan 8.300 nan 0.000 0.455 200 K N 3.473 123.947 120.400 0.124 0.000 2.447 200 K HA 0.179 4.502 4.320 0.004 0.000 0.281 200 K C -2.335 174.178 176.600 -0.145 0.000 1.031 200 K CA -0.931 55.345 56.287 -0.019 0.000 1.019 200 K CB 0.013 32.492 32.500 -0.035 0.000 0.918 200 K HN 0.197 nan 8.250 nan 0.000 0.476 201 P HA 0.148 nan 4.420 nan 0.000 0.282 201 P C -1.069 175.804 177.300 -0.713 0.000 1.249 201 P CA -0.525 62.204 63.100 -0.618 0.000 0.806 201 P CB 0.824 31.858 31.700 -1.110 0.000 0.984 202 N N 2.268 120.683 118.700 -0.475 0.000 2.426 202 N HA 0.232 4.974 4.740 0.004 0.000 0.257 202 N C -0.262 175.054 175.510 -0.323 0.000 1.002 202 N CA -0.170 52.669 53.050 -0.351 0.000 0.942 202 N CB 0.418 38.812 38.487 -0.156 0.000 1.112 202 N HN 0.340 nan 8.380 nan 0.000 0.499 203 F N 0.684 120.631 119.950 -0.005 0.000 2.429 203 F HA 0.240 4.769 4.527 0.003 0.000 0.348 203 F C 0.884 176.759 175.800 0.125 0.000 1.109 203 F CA -0.654 57.409 58.000 0.105 0.000 1.232 203 F CB 0.829 39.971 39.000 0.238 0.000 1.157 203 F HN 0.015 nan 8.300 nan 0.000 0.564 204 V N 1.705 121.845 119.914 0.377 0.000 2.487 204 V HA 0.527 4.649 4.120 0.004 0.000 0.298 204 V C -0.107 176.116 176.094 0.216 0.000 1.028 204 V CA -0.658 61.800 62.300 0.264 0.000 0.860 204 V CB 1.613 33.565 31.823 0.215 0.000 0.991 204 V HN 0.920 nan 8.190 nan 0.000 0.427 205 T N 1.499 116.124 114.554 0.118 0.000 2.888 205 T HA 0.895 5.247 4.350 0.004 0.000 0.288 205 T C -0.538 174.217 174.700 0.092 0.000 1.063 205 T CA -0.695 61.398 62.100 -0.013 0.000 1.010 205 T CB 2.035 70.768 68.868 -0.226 0.000 1.214 205 T HN 1.020 nan 8.240 nan 0.000 0.533 206 V N -1.711 118.230 119.914 0.045 0.000 2.962 206 V HA 0.852 4.974 4.120 0.004 0.000 0.313 206 V C -1.625 174.495 176.094 0.043 0.000 1.099 206 V CA -0.875 61.471 62.300 0.078 0.000 0.971 206 V CB 2.079 33.940 31.823 0.064 0.000 1.028 206 V HN 1.077 nan 8.190 nan 0.000 0.430 207 D N 1.343 121.774 120.400 0.052 0.000 2.552 207 D HA 0.740 5.382 4.640 0.004 0.000 0.239 207 D C -0.889 175.456 176.300 0.075 0.000 1.139 207 D CA -0.343 53.673 54.000 0.026 0.000 0.914 207 D CB 2.579 43.344 40.800 -0.058 0.000 1.461 207 D HN 1.104 nan 8.370 nan 0.000 0.462 208 A N 1.120 123.988 122.820 0.081 0.000 2.330 208 A HA 0.503 4.825 4.320 0.004 0.000 0.313 208 A C -1.144 176.529 177.584 0.148 0.000 1.124 208 A CA -0.623 51.529 52.037 0.191 0.000 0.774 208 A CB 0.999 20.050 19.000 0.085 0.000 1.198 208 A HN 0.320 nan 8.150 nan 0.000 0.465 209 L N 4.233 125.580 121.223 0.207 0.000 2.262 209 L HA 0.631 4.973 4.340 0.004 0.000 0.288 209 L C -1.030 176.007 176.870 0.279 0.000 1.035 209 L CA -0.299 54.632 54.840 0.152 0.000 0.820 209 L CB 0.982 43.076 42.059 0.058 0.000 1.204 209 L HN 0.332 nan 8.230 nan 0.000 0.424 210 V N 7.047 127.107 119.914 0.243 0.000 2.347 210 V HA 0.449 4.571 4.120 0.004 0.000 0.280 210 V C 0.265 176.594 176.094 0.393 0.000 1.021 210 V CA -0.450 62.052 62.300 0.338 0.000 0.847 210 V CB 1.293 33.270 31.823 0.255 0.000 0.990 210 V HN 0.586 nan 8.190 nan 0.000 0.444 211 I N 5.619 126.406 120.570 0.361 0.000 2.330 211 I HA 0.458 4.630 4.170 0.004 0.000 0.289 211 I C -0.680 175.616 176.117 0.299 0.000 1.001 211 I CA -0.532 60.956 61.300 0.313 0.000 1.193 211 I CB 1.918 40.029 38.000 0.185 0.000 1.345 211 I HN 0.279 nan 8.210 nan 0.000 0.461 212 V N 6.539 126.555 119.914 0.171 0.000 2.443 212 V HA 0.303 4.425 4.120 0.004 0.000 0.293 212 V C -0.092 175.980 176.094 -0.036 0.000 1.021 212 V CA -0.779 61.470 62.300 -0.085 0.000 0.848 212 V CB 1.318 32.741 31.823 -0.667 0.000 0.998 212 V HN 0.832 nan 8.190 nan 0.000 0.424 213 N N 4.022 122.770 118.700 0.079 0.000 2.714 213 N HA -0.189 4.554 4.740 0.004 0.000 0.253 213 N C 0.220 175.855 175.510 0.207 0.000 1.024 213 N CA 1.188 54.317 53.050 0.132 0.000 0.726 213 N CB -0.885 37.658 38.487 0.094 0.000 0.908 213 N HN 0.940 nan 8.380 nan 0.000 0.542 214 D N -2.229 118.250 120.400 0.132 0.000 2.911 214 D HA -0.229 4.413 4.640 0.004 0.000 0.227 214 D C -0.390 175.898 176.300 -0.020 0.000 1.164 214 D CA 1.261 55.295 54.000 0.056 0.000 0.782 214 D CB -1.374 39.425 40.800 -0.001 0.000 1.094 214 D HN 0.688 nan 8.370 nan 0.000 0.425 215 H N -0.705 118.417 119.070 0.088 0.000 2.505 215 H HA 0.529 5.087 4.556 0.002 0.000 0.338 215 H C 0.686 176.225 175.328 0.352 0.000 1.057 215 H CA -0.540 55.623 56.048 0.191 0.000 1.202 215 H CB 1.058 30.933 29.762 0.188 0.000 1.466 215 H HN -0.012 nan 8.280 nan 0.000 0.499 216 I N 3.551 124.343 120.570 0.370 0.000 2.365 216 I HA 0.050 4.222 4.170 0.004 0.000 0.291 216 I C -0.222 176.035 176.117 0.233 0.000 1.004 216 I CA -0.870 60.605 61.300 0.292 0.000 1.311 216 I CB 1.003 39.084 38.000 0.136 0.000 1.401 216 I HN 0.279 nan 8.210 nan 0.000 0.491 217 L N 8.469 129.712 121.223 0.034 0.000 2.361 217 L HA 0.374 4.716 4.340 0.004 0.000 0.278 217 L C -0.404 176.379 176.870 -0.146 0.000 1.113 217 L CA 0.728 55.312 54.840 -0.426 0.000 0.849 217 L CB 0.110 41.713 42.059 -0.759 0.000 1.155 217 L HN 0.527 nan 8.230 nan 0.000 0.452 218 M N 5.934 125.486 119.600 -0.080 0.000 2.518 218 M HA 0.530 5.012 4.480 0.004 0.000 0.300 218 M C -0.799 175.642 176.300 0.235 0.000 1.175 218 M CA -1.029 54.344 55.300 0.122 0.000 0.890 218 M CB 2.271 35.000 32.600 0.215 0.000 1.710 218 M HN 0.426 nan 8.290 nan 0.000 0.453 219 V N 0.060 120.091 119.914 0.195 0.000 2.732 219 V HA 0.598 4.720 4.120 0.004 0.000 0.310 219 V C -0.805 175.225 176.094 -0.107 0.000 1.053 219 V CA -0.668 61.669 62.300 0.062 0.000 0.957 219 V CB 1.759 33.566 31.823 -0.027 0.000 1.018 219 V HN 1.008 nan 8.190 nan 0.000 0.452 220 Q N 2.654 122.160 119.800 -0.490 0.000 2.307 220 Q HA 0.485 4.827 4.340 0.004 0.000 0.262 220 Q C -0.410 175.299 176.000 -0.486 0.000 0.961 220 Q CA -0.730 54.522 55.803 -0.918 0.000 0.882 220 Q CB 1.412 29.241 28.738 -1.515 0.000 1.264 220 Q HN 0.840 nan 8.270 nan 0.000 0.446 221 R N 2.805 123.060 120.500 -0.409 0.000 2.490 221 R HA 0.073 4.415 4.340 0.004 0.000 0.280 221 R C 0.708 176.849 176.300 -0.266 0.000 1.077 221 R CA -0.016 55.918 56.100 -0.277 0.000 1.065 221 R CB 0.830 30.986 30.300 -0.241 0.000 1.003 221 R HN 0.615 nan 8.270 nan 0.000 0.470 222 K N 1.332 121.602 120.400 -0.217 0.000 2.211 222 K HA 0.103 4.425 4.320 0.004 0.000 0.201 222 K C 0.206 176.655 176.600 -0.252 0.000 1.052 222 K CA 0.652 56.817 56.287 -0.203 0.000 0.973 222 K CB 0.525 32.937 32.500 -0.147 0.000 0.766 222 K HN 0.636 nan 8.250 nan 0.000 0.466 223 A N 0.500 123.161 122.820 -0.265 0.000 2.346 223 A HA 0.465 4.787 4.320 0.004 0.000 0.313 223 A C -1.080 176.235 177.584 -0.448 0.000 1.140 223 A CA -0.790 51.040 52.037 -0.345 0.000 0.826 223 A CB 0.453 19.329 19.000 -0.206 0.000 1.332 223 A HN 0.248 nan 8.150 nan 0.000 0.457 224 H N 0.833 119.625 119.070 -0.463 0.000 2.615 224 H HA 0.337 4.896 4.556 0.003 0.000 0.363 224 H C -2.077 172.739 175.328 -0.853 0.000 1.148 224 H CA -0.952 54.658 56.048 -0.730 0.000 1.401 224 H CB 0.324 29.416 29.762 -1.116 0.000 1.461 224 H HN 0.479 nan 8.280 nan 0.000 0.588 225 P HA 0.158 nan 4.420 nan 0.000 0.278 225 P C 0.381 177.598 177.300 -0.138 0.000 1.258 225 P CA -0.277 62.707 63.100 -0.193 0.000 0.811 225 P CB 0.843 32.498 31.700 -0.075 0.000 1.063 226 G N -0.139 108.616 108.800 -0.074 0.000 2.198 226 G HA2 -0.262 3.700 3.960 0.004 0.000 0.257 226 G HA3 -0.262 3.700 3.960 0.004 0.000 0.257 226 G C 0.244 175.061 174.900 -0.138 0.000 1.042 226 G CA -0.081 44.964 45.100 -0.091 0.000 0.791 226 G HN 0.718 nan 8.290 nan 0.000 0.502 227 K N 0.116 120.428 120.400 -0.145 0.000 2.530 227 K HA 0.159 4.481 4.320 0.004 0.000 0.280 227 K C 1.076 177.569 176.600 -0.178 0.000 1.004 227 K CA 1.055 57.205 56.287 -0.229 0.000 1.071 227 K CB -0.011 32.287 32.500 -0.336 0.000 0.876 227 K HN 0.285 nan 8.250 nan 0.000 0.487 228 D N 0.758 121.021 120.400 -0.230 0.000 2.946 228 D HA -0.208 4.434 4.640 0.004 0.000 0.202 228 D C -0.428 175.704 176.300 -0.280 0.000 1.068 228 D CA 1.151 55.006 54.000 -0.242 0.000 1.011 228 D CB -0.782 39.932 40.800 -0.143 0.000 1.105 228 D HN 0.388 nan 8.370 nan 0.000 0.425 229 L N -0.606 120.477 121.223 -0.233 0.000 2.421 229 L HA 0.433 4.775 4.340 0.004 0.000 0.263 229 L C 0.608 177.296 176.870 -0.302 0.000 1.122 229 L CA -0.670 54.065 54.840 -0.174 0.000 0.804 229 L CB 0.434 42.453 42.059 -0.067 0.000 1.150 229 L HN -0.057 nan 8.230 nan 0.000 0.457 230 W N 1.010 122.290 121.300 -0.034 0.000 2.316 230 W HA 0.589 5.251 4.660 0.004 0.000 0.321 230 W C 0.114 176.613 176.519 -0.034 0.000 1.203 230 W CA 0.057 57.388 57.345 -0.024 0.000 1.214 230 W CB 1.136 30.599 29.460 0.005 0.000 1.169 230 W HN 0.496 nan 8.180 nan 0.000 0.561 231 A N 2.547 125.489 122.820 0.202 0.000 2.606 231 A HA 0.675 4.997 4.320 0.004 0.000 0.293 231 A C -1.312 176.421 177.584 0.248 0.000 1.082 231 A CA -0.999 51.131 52.037 0.155 0.000 0.685 231 A CB 0.872 19.831 19.000 -0.068 0.000 1.284 231 A HN 0.584 nan 8.150 nan 0.000 0.408 232 L N 2.102 123.560 121.223 0.392 0.000 2.456 232 L HA 0.262 4.605 4.340 0.004 0.000 0.272 232 L C -1.828 175.119 176.870 0.128 0.000 1.189 232 L CA -1.372 53.572 54.840 0.175 0.000 0.846 232 L CB 0.335 42.411 42.059 0.027 0.000 1.111 232 L HN 0.467 nan 8.230 nan 0.000 0.475 233 P HA 0.201 nan 4.420 nan 0.000 0.268 233 P C -0.137 177.178 177.300 0.025 0.000 1.204 233 P CA 0.152 63.263 63.100 0.019 0.000 0.768 233 P CB 1.069 32.754 31.700 -0.025 0.000 0.842 234 G N 0.490 109.303 108.800 0.022 0.000 2.328 234 G HA2 0.585 4.547 3.960 0.004 0.000 0.295 234 G HA3 0.585 4.547 3.960 0.004 0.000 0.295 234 G C -1.147 173.749 174.900 -0.006 0.000 1.413 234 G CA 0.013 45.123 45.100 0.016 0.000 0.817 234 G HN 0.754 nan 8.290 nan 0.000 0.546 235 G N -1.652 107.130 108.800 -0.029 0.000 2.428 235 G HA2 0.583 4.545 3.960 0.004 0.000 0.305 235 G HA3 0.583 4.545 3.960 0.004 0.000 0.305 235 G C -1.360 173.479 174.900 -0.102 0.000 1.260 235 G CA -0.826 44.226 45.100 -0.080 0.000 0.853 235 G HN 0.726 nan 8.290 nan 0.000 0.480 236 F N 0.289 120.283 119.950 0.072 0.000 2.518 236 F HA 0.438 4.968 4.527 0.004 0.000 0.359 236 F C 0.876 176.727 175.800 0.084 0.000 1.118 236 F CA -0.181 57.873 58.000 0.090 0.000 1.287 236 F CB 1.191 40.249 39.000 0.097 0.000 1.132 236 F HN 0.319 nan 8.300 nan 0.000 0.587 237 L N 4.392 125.767 121.223 0.254 0.000 2.410 237 L HA 0.213 4.555 4.340 0.004 0.000 0.273 237 L C 0.018 176.995 176.870 0.178 0.000 1.144 237 L CA -0.009 54.930 54.840 0.164 0.000 0.863 237 L CB 0.075 42.199 42.059 0.108 0.000 1.140 237 L HN 0.452 nan 8.230 nan 0.000 0.463 238 E N 3.202 123.479 120.200 0.129 0.000 2.314 238 E HA 0.125 4.477 4.350 0.004 0.000 0.262 238 E C 0.639 177.291 176.600 0.086 0.000 1.093 238 E CA -0.269 56.198 56.400 0.111 0.000 0.908 238 E CB 1.102 30.857 29.700 0.092 0.000 1.091 238 E HN 0.791 nan 8.360 nan 0.000 0.425 239 C N 0.632 119.979 119.300 0.079 0.000 2.500 239 C HA -0.061 4.401 4.460 0.004 0.000 0.273 239 C C 1.334 176.352 174.990 0.047 0.000 1.428 239 C CA 0.556 59.612 59.018 0.064 0.000 1.766 239 C CB -0.774 27.006 27.740 0.066 0.000 1.817 239 C HN 0.664 nan 8.230 nan 0.000 0.543 240 D N 0.626 121.053 120.400 0.045 0.000 2.433 240 D HA 0.007 4.649 4.640 0.004 0.000 0.211 240 D C 0.392 176.712 176.300 0.032 0.000 1.114 240 D CA 0.087 54.109 54.000 0.036 0.000 0.837 240 D CB -0.284 40.538 40.800 0.037 0.000 0.984 240 D HN 0.715 nan 8.370 nan 0.000 0.505 241 E N 0.226 120.445 120.200 0.032 0.000 2.235 241 E HA 0.435 4.787 4.350 0.004 0.000 0.265 241 E C -0.174 176.430 176.600 0.006 0.000 0.940 241 E CA -0.925 55.489 56.400 0.023 0.000 0.819 241 E CB 1.188 30.907 29.700 0.031 0.000 1.206 241 E HN -0.012 nan 8.360 nan 0.000 0.409 242 T N -0.858 113.693 114.554 -0.005 0.000 2.828 242 T HA 0.218 4.570 4.350 0.004 0.000 0.290 242 T C 1.389 176.065 174.700 -0.040 0.000 1.019 242 T CA -0.576 61.508 62.100 -0.026 0.000 1.031 242 T CB 0.503 69.356 68.868 -0.024 0.000 1.001 242 T HN 0.550 nan 8.240 nan 0.000 0.531 243 I N 1.248 121.770 120.570 -0.081 0.000 2.163 243 I HA -0.161 4.011 4.170 0.004 0.000 0.243 243 I C 3.023 179.111 176.117 -0.048 0.000 1.085 243 I CA 1.727 62.961 61.300 -0.110 0.000 1.347 243 I CB -0.871 36.979 38.000 -0.250 0.000 1.044 243 I HN 0.896 nan 8.210 nan 0.000 0.408 244 A N 0.092 122.891 122.820 -0.036 0.000 1.917 244 A HA -0.306 4.016 4.320 0.004 0.000 0.219 244 A C 2.244 179.822 177.584 -0.011 0.000 1.182 244 A CA 1.933 53.965 52.037 -0.008 0.000 0.633 244 A CB -0.667 18.324 19.000 -0.014 0.000 0.819 244 A HN 0.512 nan 8.150 nan 0.000 0.448 245 Q N -0.972 118.812 119.800 -0.026 0.000 2.083 245 Q HA -0.001 4.341 4.340 0.004 0.000 0.198 245 Q C 2.456 178.443 176.000 -0.023 0.000 0.969 245 Q CA 1.206 56.986 55.803 -0.038 0.000 0.838 245 Q CB -0.354 28.374 28.738 -0.017 0.000 0.900 245 Q HN 0.691 nan 8.270 nan 0.000 0.436 246 A N 0.960 123.779 122.820 -0.003 0.000 1.902 246 A HA -0.182 4.140 4.320 0.004 0.000 0.217 246 A C 2.038 179.627 177.584 0.009 0.000 1.181 246 A CA 1.135 53.181 52.037 0.016 0.000 0.623 246 A CB -0.679 18.334 19.000 0.023 0.000 0.818 246 A HN 0.312 nan 8.150 nan 0.000 0.443 247 I N -0.037 120.542 120.570 0.015 0.000 2.208 247 I HA -0.263 3.909 4.170 0.004 0.000 0.245 247 I C 2.153 178.239 176.117 -0.051 0.000 1.097 247 I CA 1.083 62.404 61.300 0.034 0.000 1.363 247 I CB -0.275 37.797 38.000 0.121 0.000 1.051 247 I HN 0.268 nan 8.210 nan 0.000 0.413 248 I N 0.410 120.913 120.570 -0.112 0.000 2.353 248 I HA -0.220 3.952 4.170 0.004 0.000 0.248 248 I C 2.634 178.606 176.117 -0.242 0.000 1.119 248 I CA 1.304 62.421 61.300 -0.304 0.000 1.417 248 I CB -1.255 36.538 38.000 -0.346 0.000 1.078 248 I HN 0.319 nan 8.210 nan 0.000 0.421 249 R N 1.078 121.546 120.500 -0.053 0.000 2.081 249 R HA -0.169 4.173 4.340 0.004 0.000 0.235 249 R C 2.025 178.363 176.300 0.063 0.000 1.131 249 R CA 1.397 57.539 56.100 0.070 0.000 0.960 249 R CB 0.028 30.381 30.300 0.088 0.000 0.856 249 R HN 0.267 nan 8.270 nan 0.000 0.436 250 E N 0.793 121.004 120.200 0.019 0.000 2.107 250 E HA -0.168 4.184 4.350 0.004 0.000 0.191 250 E C 2.008 178.608 176.600 -0.000 0.000 0.982 250 E CA 0.713 57.130 56.400 0.028 0.000 0.809 250 E CB -0.244 29.472 29.700 0.027 0.000 0.756 250 E HN 0.264 nan 8.360 nan 0.000 0.459 251 L N 0.341 121.516 121.223 -0.081 0.000 1.989 251 L HA -0.162 4.180 4.340 0.004 0.000 0.211 251 L C 2.207 179.054 176.870 -0.038 0.000 1.071 251 L CA 1.720 56.477 54.840 -0.138 0.000 0.749 251 L CB -0.817 41.049 42.059 -0.322 0.000 0.890 251 L HN 0.033 nan 8.230 nan 0.000 0.431 252 F N -0.133 119.811 119.950 -0.010 0.000 2.102 252 F HA -0.215 4.314 4.527 0.003 0.000 0.298 252 F C 2.529 178.331 175.800 0.003 0.000 1.105 252 F CA 1.187 59.189 58.000 0.003 0.000 1.239 252 F CB -0.239 38.782 39.000 0.035 0.000 0.991 252 F HN 0.179 nan 8.300 nan 0.000 0.474 253 E N 0.117 120.442 120.200 0.208 0.000 2.097 253 E HA -0.253 4.099 4.350 0.004 0.000 0.196 253 E C 1.837 178.480 176.600 0.073 0.000 1.000 253 E CA 1.703 58.174 56.400 0.118 0.000 0.804 253 E CB -0.109 29.647 29.700 0.094 0.000 0.740 253 E HN 0.530 nan 8.360 nan 0.000 0.454 254 E N -1.278 118.955 120.200 0.054 0.000 2.364 254 E HA -0.031 4.321 4.350 0.004 0.000 0.196 254 E C 1.700 178.302 176.600 0.005 0.000 0.990 254 E CA 1.184 57.594 56.400 0.018 0.000 0.886 254 E CB 0.573 30.274 29.700 0.001 0.000 0.866 254 E HN 0.244 nan 8.360 nan 0.000 0.493 255 T N -2.690 111.876 114.554 0.019 0.000 2.975 255 T HA 0.057 4.409 4.350 0.004 0.000 0.261 255 T C 0.577 175.303 174.700 0.044 0.000 0.984 255 T CA -0.334 61.763 62.100 -0.005 0.000 0.911 255 T CB 0.078 68.909 68.868 -0.062 0.000 1.127 255 T HN -0.045 nan 8.240 nan 0.000 0.514 256 N N 1.566 120.328 118.700 0.104 0.000 2.701 256 N HA -0.157 4.585 4.740 0.004 0.000 0.250 256 N C 0.011 175.600 175.510 0.132 0.000 1.046 256 N CA 0.550 53.667 53.050 0.111 0.000 0.733 256 N CB -1.479 37.033 38.487 0.042 0.000 0.973 256 N HN 0.675 nan 8.380 nan 0.000 0.541 257 I N 1.015 121.712 120.570 0.210 0.000 2.845 257 I HA -0.137 4.035 4.170 0.004 0.000 0.296 257 I C 1.019 177.262 176.117 0.210 0.000 1.216 257 I CA 0.261 61.680 61.300 0.198 0.000 1.438 257 I CB 0.348 38.443 38.000 0.158 0.000 1.342 257 I HN 0.042 nan 8.210 nan 0.000 0.577 258 N N 8.161 126.950 118.700 0.150 0.000 3.124 258 N HA 0.348 5.090 4.740 0.004 0.000 0.284 258 N C -1.436 174.150 175.510 0.127 0.000 1.209 258 N CA 0.014 53.127 53.050 0.105 0.000 1.149 258 N CB -0.316 38.222 38.487 0.084 0.000 1.434 258 N HN 0.487 nan 8.380 nan 0.000 0.529 259 L N -0.275 121.058 121.223 0.184 0.000 2.359 259 L HA 0.536 4.878 4.340 0.004 0.000 0.256 259 L C 0.368 177.410 176.870 0.286 0.000 1.026 259 L CA -1.006 53.946 54.840 0.186 0.000 0.828 259 L CB 2.196 44.296 42.059 0.068 0.000 1.406 259 L HN 0.189 nan 8.230 nan 0.000 0.413 260 T N -4.860 109.850 114.554 0.260 0.000 2.927 260 T HA 0.321 4.673 4.350 0.004 0.000 0.281 260 T C 0.990 175.923 174.700 0.388 0.000 0.998 260 T CA -0.440 61.817 62.100 0.262 0.000 1.019 260 T CB 1.006 69.969 68.868 0.159 0.000 1.061 260 T HN 0.587 nan 8.240 nan 0.000 0.518 261 H N -0.176 119.061 119.070 0.278 0.000 2.289 261 H HA -0.139 4.419 4.556 0.003 0.000 0.296 261 H C 2.264 177.687 175.328 0.159 0.000 1.091 261 H CA 1.836 58.007 56.048 0.205 0.000 1.274 261 H CB 0.199 30.069 29.762 0.180 0.000 1.364 261 H HN 0.860 nan 8.280 nan 0.000 0.490 262 E N 0.971 121.347 120.200 0.293 0.000 2.077 262 E HA -0.230 4.122 4.350 0.004 0.000 0.193 262 E C 2.195 178.928 176.600 0.221 0.000 0.989 262 E CA 1.103 57.631 56.400 0.213 0.000 0.800 262 E CB 0.092 29.896 29.700 0.172 0.000 0.746 262 E HN 0.518 nan 8.360 nan 0.000 0.452 263 Q N 0.004 119.965 119.800 0.268 0.000 2.096 263 Q HA -0.171 4.171 4.340 0.004 0.000 0.204 263 Q C 2.354 178.559 176.000 0.341 0.000 0.982 263 Q CA 1.448 57.457 55.803 0.343 0.000 0.850 263 Q CB -0.022 28.955 28.738 0.399 0.000 0.901 263 Q HN 0.342 nan 8.270 nan 0.000 0.422 264 L N -0.313 121.089 121.223 0.298 0.000 2.072 264 L HA -0.128 4.215 4.340 0.004 0.000 0.205 264 L C 2.430 179.456 176.870 0.260 0.000 1.079 264 L CA 0.954 55.936 54.840 0.237 0.000 0.752 264 L CB -0.487 41.546 42.059 -0.043 0.000 0.906 264 L HN 0.187 nan 8.230 nan 0.000 0.436 265 A N 0.100 123.040 122.820 0.200 0.000 1.978 265 A HA -0.181 4.141 4.320 0.004 0.000 0.220 265 A C 2.237 179.873 177.584 0.087 0.000 1.170 265 A CA 1.562 53.688 52.037 0.149 0.000 0.636 265 A CB -0.695 18.375 19.000 0.118 0.000 0.810 265 A HN 0.390 nan 8.150 nan 0.000 0.448 266 I N -0.599 120.021 120.570 0.083 0.000 2.286 266 I HA -0.205 3.967 4.170 0.004 0.000 0.245 266 I C 2.783 178.862 176.117 -0.064 0.000 1.104 266 I CA 1.029 62.349 61.300 0.033 0.000 1.397 266 I CB -0.261 37.790 38.000 0.085 0.000 1.072 266 I HN 0.342 nan 8.210 nan 0.000 0.417 267 A N 0.369 123.092 122.820 -0.162 0.000 2.167 267 A HA -0.103 4.219 4.320 0.004 0.000 0.214 267 A C 1.333 178.777 177.584 -0.233 0.000 1.151 267 A CA 0.223 52.008 52.037 -0.421 0.000 0.735 267 A CB -0.331 17.911 19.000 -1.262 0.000 0.802 267 A HN 0.251 nan 8.150 nan 0.000 0.467 268 K N 0.614 120.948 120.400 -0.111 0.000 2.412 268 K HA 0.082 4.404 4.320 0.004 0.000 0.284 268 K C 0.766 177.194 176.600 -0.286 0.000 1.046 268 K CA -0.193 55.887 56.287 -0.344 0.000 0.999 268 K CB 0.354 32.671 32.500 -0.304 0.000 0.941 268 K HN 0.186 nan 8.250 nan 0.000 0.474 269 R N 2.144 122.447 120.500 -0.328 0.000 2.146 269 R HA 0.100 4.442 4.340 0.004 0.000 0.206 269 R C 0.609 176.793 176.300 -0.193 0.000 1.049 269 R CA 0.776 56.749 56.100 -0.212 0.000 1.029 269 R CB -0.300 29.897 30.300 -0.171 0.000 0.949 269 R HN 0.884 nan 8.270 nan 0.000 0.471 270 c N -1.494 116.960 118.600 -0.244 0.000 3.216 270 c HA 0.525 5.098 4.570 0.004 0.000 0.346 270 c C -1.656 172.313 174.090 -0.202 0.000 1.384 270 c CA -1.159 55.060 56.329 -0.184 0.000 1.208 270 c CB 1.687 44.120 42.510 -0.130 0.000 1.483 270 c HN 0.289 nan 8.230 nan 0.000 0.453 271 E N 0.819 120.938 120.200 -0.136 0.000 2.238 271 E HA 0.636 4.988 4.350 0.004 0.000 0.267 271 E C -1.145 175.398 176.600 -0.096 0.000 0.887 271 E CA -0.653 55.691 56.400 -0.092 0.000 0.769 271 E CB 2.235 31.909 29.700 -0.044 0.000 1.187 271 E HN 0.541 nan 8.360 nan 0.000 0.416 272 K N 1.183 121.525 120.400 -0.096 0.000 2.375 272 K HA 0.491 4.813 4.320 0.004 0.000 0.249 272 K C -0.977 175.366 176.600 -0.427 0.000 0.942 272 K CA -0.887 55.224 56.287 -0.294 0.000 0.806 272 K CB 2.549 34.819 32.500 -0.383 0.000 1.227 272 K HN 0.191 nan 8.250 nan 0.000 0.430 273 V N 3.136 122.668 119.914 -0.636 0.000 2.439 273 V HA 0.359 4.481 4.120 0.004 0.000 0.282 273 V C -0.818 174.692 176.094 -0.972 0.000 1.039 273 V CA -0.503 61.398 62.300 -0.666 0.000 0.913 273 V CB 0.235 31.747 31.823 -0.518 0.000 0.983 273 V HN 0.510 nan 8.190 nan 0.000 0.460 274 F N 3.908 123.675 119.950 -0.305 0.000 2.403 274 F HA 0.462 4.991 4.527 0.002 0.000 0.355 274 F C 0.480 176.271 175.800 -0.014 0.000 1.119 274 F CA -0.894 56.942 58.000 -0.274 0.000 1.007 274 F CB 1.594 40.390 39.000 -0.341 0.000 1.194 274 F HN 0.648 nan 8.300 nan 0.000 0.443 275 D N 1.365 121.915 120.400 0.251 0.000 2.620 275 D HA 0.004 4.647 4.640 0.004 0.000 0.260 275 D C -0.352 176.079 176.300 0.219 0.000 1.367 275 D CA -0.300 53.800 54.000 0.168 0.000 0.805 275 D CB -0.743 40.078 40.800 0.035 0.000 1.096 275 D HN 0.348 nan 8.370 nan 0.000 0.488 276 Y N 2.708 123.158 120.300 0.250 0.000 2.650 276 Y HA 0.198 4.750 4.550 0.004 0.000 0.331 276 Y C -1.431 174.394 175.900 -0.124 0.000 1.165 276 Y CA -1.530 56.542 58.100 -0.046 0.000 1.473 276 Y CB 0.906 39.167 38.460 -0.331 0.000 1.224 276 Y HN -0.185 nan 8.280 nan 0.000 0.533 277 P HA -0.148 nan 4.420 nan 0.000 0.218 277 P C 0.213 177.192 177.300 -0.534 0.000 1.148 277 P CA 1.736 64.542 63.100 -0.490 0.000 0.822 277 P CB 0.357 31.803 31.700 -0.422 0.000 0.784 278 D N -1.206 118.614 120.400 -0.968 0.000 2.395 278 D HA 0.041 4.683 4.640 0.004 0.000 0.226 278 D C 1.665 177.821 176.300 -0.241 0.000 1.146 278 D CA 0.018 53.700 54.000 -0.530 0.000 0.830 278 D CB -0.216 40.316 40.800 -0.447 0.000 0.958 278 D HN 0.346 nan 8.370 nan 0.000 0.501 279 R N -0.203 120.229 120.500 -0.114 0.000 2.120 279 R HA -0.034 4.308 4.340 0.004 0.000 0.234 279 R C 0.979 177.366 176.300 0.145 0.000 1.123 279 R CA 0.652 56.860 56.100 0.180 0.000 0.975 279 R CB -0.049 30.452 30.300 0.334 0.000 0.866 279 R HN -0.061 nan 8.270 nan 0.000 0.446 280 S N -0.111 115.635 115.700 0.076 0.000 2.513 280 S HA 0.301 4.773 4.470 0.004 0.000 0.299 280 S C 0.860 175.494 174.600 0.056 0.000 1.087 280 S CA -0.608 57.636 58.200 0.073 0.000 1.012 280 S CB 2.159 65.402 63.200 0.072 0.000 1.044 280 S HN 0.162 nan 8.310 nan 0.000 0.485 281 V N 3.865 123.813 119.914 0.058 0.000 2.626 281 V HA 0.050 4.172 4.120 0.004 0.000 0.252 281 V C 2.287 178.422 176.094 0.069 0.000 1.067 281 V CA 1.220 63.556 62.300 0.061 0.000 1.081 281 V CB -0.876 30.985 31.823 0.063 0.000 0.686 281 V HN 0.873 nan 8.190 nan 0.000 0.468 282 R N 1.348 121.881 120.500 0.055 0.000 2.105 282 R HA 0.227 4.569 4.340 0.004 0.000 0.239 282 R C 1.114 177.520 176.300 0.176 0.000 1.135 282 R CA 1.376 57.482 56.100 0.010 0.000 0.967 282 R CB -0.227 29.965 30.300 -0.179 0.000 0.861 282 R HN 0.753 nan 8.270 nan 0.000 0.442 283 G N -1.145 107.778 108.800 0.204 0.000 2.343 283 G HA2 -0.020 3.942 3.960 0.004 0.000 0.289 283 G HA3 -0.020 3.942 3.960 0.004 0.000 0.289 283 G C -1.656 173.361 174.900 0.195 0.000 1.295 283 G CA -0.925 44.335 45.100 0.266 0.000 0.869 283 G HN 0.010 nan 8.290 nan 0.000 0.522 284 R N 0.911 121.461 120.500 0.084 0.000 2.288 284 R HA 0.506 4.848 4.340 0.004 0.000 0.330 284 R C -0.765 175.604 176.300 0.115 0.000 1.069 284 R CA 0.279 56.389 56.100 0.016 0.000 0.941 284 R CB -0.360 29.886 30.300 -0.090 0.000 0.998 284 R HN 0.511 nan 8.270 nan 0.000 0.452 285 T N 6.078 120.717 114.554 0.141 0.000 2.809 285 T HA 0.467 4.819 4.350 0.004 0.000 0.284 285 T C 0.206 174.981 174.700 0.125 0.000 0.992 285 T CA -0.454 61.762 62.100 0.193 0.000 0.957 285 T CB 1.296 70.270 68.868 0.177 0.000 0.942 285 T HN 0.428 nan 8.240 nan 0.000 0.439 286 I N 2.071 122.713 120.570 0.120 0.000 2.377 286 I HA 0.456 4.628 4.170 0.004 0.000 0.293 286 I C 0.395 176.568 176.117 0.093 0.000 0.987 286 I CA -0.438 60.910 61.300 0.079 0.000 1.185 286 I CB 1.748 39.770 38.000 0.036 0.000 1.341 286 I HN 0.461 nan 8.210 nan 0.000 0.455 287 S N 4.673 120.417 115.700 0.073 0.000 2.454 287 S HA 0.460 4.932 4.470 0.004 0.000 0.306 287 S C -0.721 173.895 174.600 0.026 0.000 1.100 287 S CA -0.571 57.691 58.200 0.103 0.000 1.087 287 S CB 0.445 63.718 63.200 0.121 0.000 1.019 287 S HN 0.439 nan 8.310 nan 0.000 0.480 288 H N 2.660 121.773 119.070 0.072 0.000 2.519 288 H HA 0.427 4.984 4.556 0.003 0.000 0.316 288 H C -0.861 174.504 175.328 0.062 0.000 1.065 288 H CA -0.503 55.573 56.048 0.047 0.000 1.264 288 H CB 1.181 30.950 29.762 0.011 0.000 1.413 288 H HN 0.236 nan 8.280 nan 0.000 0.465 289 V N 2.925 122.948 119.914 0.182 0.000 2.407 289 V HA 0.313 4.435 4.120 0.004 0.000 0.291 289 V C 0.765 176.894 176.094 0.059 0.000 1.018 289 V CA -0.965 61.409 62.300 0.124 0.000 0.842 289 V CB 1.610 33.497 31.823 0.107 0.000 0.996 289 V HN 0.921 nan 8.190 nan 0.000 0.426 290 G N 3.818 112.635 108.800 0.027 0.000 2.370 290 G HA2 0.519 4.481 3.960 0.004 0.000 0.272 290 G HA3 0.519 4.481 3.960 0.004 0.000 0.272 290 G C -0.885 173.872 174.900 -0.238 0.000 1.208 290 G CA -0.345 44.644 45.100 -0.184 0.000 0.856 290 G HN 0.586 nan 8.290 nan 0.000 0.500 291 L N 2.424 123.419 121.223 -0.379 0.000 2.275 291 L HA 0.732 5.074 4.340 0.004 0.000 0.288 291 L C -1.243 175.317 176.870 -0.516 0.000 1.046 291 L CA -0.877 53.807 54.840 -0.259 0.000 0.805 291 L CB 0.465 42.431 42.059 -0.156 0.000 1.193 291 L HN 0.367 nan 8.230 nan 0.000 0.426 292 F N 4.889 124.811 119.950 -0.046 0.000 2.507 292 F HA 0.564 5.093 4.527 0.003 0.000 0.328 292 F C -0.364 175.348 175.800 -0.147 0.000 1.136 292 F CA -0.889 57.038 58.000 -0.123 0.000 0.930 292 F CB 1.902 40.880 39.000 -0.037 0.000 1.166 292 F HN 0.079 nan 8.300 nan 0.000 0.436 293 V N 4.222 124.031 119.914 -0.175 0.000 2.409 293 V HA 0.407 4.529 4.120 0.004 0.000 0.291 293 V C -0.817 175.038 176.094 -0.398 0.000 1.020 293 V CA -0.863 61.347 62.300 -0.149 0.000 0.848 293 V CB 1.399 33.173 31.823 -0.082 0.000 0.990 293 V HN 0.489 nan 8.190 nan 0.000 0.430 294 F N 2.840 122.748 119.950 -0.069 0.000 2.382 294 F HA 0.497 5.028 4.527 0.007 0.000 0.361 294 F C 0.352 176.162 175.800 0.017 0.000 1.109 294 F CA -0.682 57.239 58.000 -0.132 0.000 1.031 294 F CB 1.199 39.890 39.000 -0.515 0.000 1.234 294 F HN 0.416 nan 8.300 nan 0.000 0.445 295 D N 2.821 123.358 120.400 0.228 0.000 2.193 295 D HA 0.223 4.865 4.640 0.004 0.000 0.249 295 D C 0.009 176.466 176.300 0.262 0.000 1.034 295 D CA -0.247 53.873 54.000 0.200 0.000 0.902 295 D CB 1.327 42.199 40.800 0.121 0.000 1.182 295 D HN 0.521 nan 8.370 nan 0.000 0.436 296 Q N -0.453 119.463 119.800 0.193 0.000 2.434 296 Q HA -0.206 4.137 4.340 0.004 0.000 0.299 296 Q C -0.620 175.499 176.000 0.197 0.000 1.286 296 Q CA 0.645 56.539 55.803 0.152 0.000 0.872 296 Q CB -1.188 27.608 28.738 0.097 0.000 1.193 296 Q HN 0.530 nan 8.270 nan 0.000 0.466 297 W N 1.439 122.748 121.300 0.015 0.000 2.202 297 W HA 0.105 4.763 4.660 -0.003 0.000 0.332 297 W C -1.360 175.128 176.519 -0.052 0.000 1.263 297 W CA -1.670 55.669 57.345 -0.010 0.000 1.223 297 W CB 0.628 30.059 29.460 -0.048 0.000 1.128 297 W HN 0.138 nan 8.180 nan 0.000 0.573 298 P HA -0.127 nan 4.420 nan 0.000 0.220 298 P C -0.001 177.212 177.300 -0.145 0.000 1.148 298 P CA 1.408 64.344 63.100 -0.272 0.000 0.803 298 P CB 0.372 31.849 31.700 -0.373 0.000 0.782 299 S N -2.471 113.178 115.700 -0.084 0.000 2.643 299 S HA 0.360 4.832 4.470 0.004 0.000 0.266 299 S C -1.081 173.499 174.600 -0.033 0.000 1.130 299 S CA -1.074 57.094 58.200 -0.054 0.000 0.817 299 S CB 0.345 63.502 63.200 -0.071 0.000 1.107 299 S HN -0.093 nan 8.310 nan 0.000 0.471 300 L N 1.942 123.023 121.223 -0.237 0.000 2.361 300 L HA 0.391 4.733 4.340 0.004 0.000 0.278 300 L C -2.199 174.531 176.870 -0.232 0.000 1.113 300 L CA -1.584 52.931 54.840 -0.542 0.000 0.849 300 L CB -0.100 41.439 42.059 -0.866 0.000 1.155 300 L HN 0.499 nan 8.230 nan 0.000 0.452 301 P HA -0.057 nan 4.420 nan 0.000 0.266 301 P C -0.294 177.167 177.300 0.267 0.000 1.193 301 P CA -0.150 63.018 63.100 0.113 0.000 0.770 301 P CB 0.469 32.245 31.700 0.126 0.000 0.836 302 E N 2.551 122.859 120.200 0.181 0.000 2.413 302 E HA 0.221 4.573 4.350 0.004 0.000 0.263 302 E C -0.373 176.338 176.600 0.184 0.000 1.015 302 E CA -0.211 56.292 56.400 0.172 0.000 0.916 302 E CB 0.098 29.856 29.700 0.097 0.000 0.947 302 E HN 0.353 nan 8.360 nan 0.000 0.440 303 I N 1.400 122.059 120.570 0.148 0.000 2.802 303 I HA 0.524 4.696 4.170 0.004 0.000 0.298 303 I C -1.412 174.729 176.117 0.041 0.000 1.176 303 I CA -1.154 60.189 61.300 0.071 0.000 1.025 303 I CB 2.204 40.185 38.000 -0.031 0.000 1.243 303 I HN 0.504 nan 8.210 nan 0.000 0.424 304 N N 3.728 122.441 118.700 0.023 0.000 2.308 304 N HA 0.515 5.257 4.740 0.004 0.000 0.283 304 N C -0.984 174.527 175.510 0.002 0.000 1.105 304 N CA -0.561 52.498 53.050 0.014 0.000 0.840 304 N CB 2.241 40.740 38.487 0.019 0.000 1.633 304 N HN 0.961 nan 8.380 nan 0.000 0.476 305 A N 0.983 123.800 122.820 -0.005 0.000 2.540 305 A HA 0.590 4.912 4.320 0.004 0.000 0.239 305 A C 0.249 177.826 177.584 -0.012 0.000 1.061 305 A CA 0.533 52.560 52.037 -0.017 0.000 0.758 305 A CB -0.363 18.620 19.000 -0.029 0.000 0.991 305 A HN 1.185 nan 8.150 nan 0.000 0.502 306 A N 1.720 124.533 122.820 -0.011 0.000 2.588 306 A HA 0.696 5.018 4.320 0.004 0.000 0.290 306 A C 0.123 177.703 177.584 -0.008 0.000 1.136 306 A CA 0.432 52.465 52.037 -0.006 0.000 0.681 306 A CB 0.313 19.317 19.000 0.007 0.000 1.282 306 A HN 1.366 nan 8.150 nan 0.000 0.421 307 D N -0.545 119.853 120.400 -0.003 0.000 3.608 307 D HA -0.229 4.413 4.640 0.004 0.000 0.152 307 D C 0.620 176.910 176.300 -0.017 0.000 0.971 307 D CA 2.217 56.218 54.000 0.001 0.000 1.072 307 D CB -0.710 40.102 40.800 0.020 0.000 0.507 307 D HN 0.822 nan 8.370 nan 0.000 0.520 308 D N 0.312 120.703 120.400 -0.014 0.000 2.336 308 D HA 0.205 4.847 4.640 0.004 0.000 0.229 308 D C 0.312 176.568 176.300 -0.073 0.000 1.061 308 D CA 0.655 54.630 54.000 -0.041 0.000 0.875 308 D CB -0.467 40.318 40.800 -0.026 0.000 0.904 308 D HN 0.503 nan 8.370 nan 0.000 0.525 309 A N 1.177 123.958 122.820 -0.064 0.000 2.260 309 A HA 0.371 4.693 4.320 0.004 0.000 0.308 309 A C 1.036 178.562 177.584 -0.097 0.000 1.254 309 A CA -0.723 51.258 52.037 -0.092 0.000 0.874 309 A CB 0.936 19.895 19.000 -0.068 0.000 1.153 309 A HN 0.145 nan 8.150 nan 0.000 0.527 310 K N 1.204 121.520 120.400 -0.139 0.000 2.334 310 K HA 0.239 4.561 4.320 0.004 0.000 0.195 310 K C -0.057 176.475 176.600 -0.114 0.000 1.045 310 K CA 0.635 56.849 56.287 -0.123 0.000 1.004 310 K CB 0.418 32.833 32.500 -0.143 0.000 0.837 310 K HN 0.463 nan 8.250 nan 0.000 0.510 311 D N -0.446 119.859 120.400 -0.159 0.000 2.552 311 D HA 0.457 5.100 4.640 0.004 0.000 0.239 311 D C -1.797 174.485 176.300 -0.031 0.000 1.139 311 D CA -0.831 53.121 54.000 -0.081 0.000 0.914 311 D CB 2.562 43.321 40.800 -0.069 0.000 1.461 311 D HN -0.104 nan 8.370 nan 0.000 0.462 312 V N 1.486 121.446 119.914 0.077 0.000 2.851 312 V HA 0.612 4.734 4.120 0.004 0.000 0.307 312 V C -1.559 174.593 176.094 0.097 0.000 1.129 312 V CA -0.451 61.901 62.300 0.088 0.000 0.932 312 V CB 1.861 33.663 31.823 -0.035 0.000 1.024 312 V HN 0.571 nan 8.190 nan 0.000 0.426 313 K N 4.374 124.809 120.400 0.058 0.000 2.532 313 K HA 0.427 4.749 4.320 0.004 0.000 0.265 313 K C -1.890 174.590 176.600 -0.200 0.000 0.948 313 K CA -0.584 55.683 56.287 -0.034 0.000 0.842 313 K CB 2.433 34.933 32.500 -0.001 0.000 1.392 313 K HN 0.626 nan 8.250 nan 0.000 0.436 314 W N 3.027 124.359 121.300 0.053 0.000 2.287 314 W HA 0.394 5.057 4.660 0.005 0.000 0.313 314 W C 0.029 176.625 176.519 0.127 0.000 1.267 314 W CA -0.361 57.033 57.345 0.081 0.000 1.201 314 W CB 0.498 29.965 29.460 0.012 0.000 1.196 314 W HN 0.200 nan 8.180 nan 0.000 0.536 315 I N 4.123 124.907 120.570 0.357 0.000 2.439 315 I HA 0.123 4.296 4.170 0.004 0.000 0.283 315 I C 0.279 176.434 176.117 0.063 0.000 1.023 315 I CA -0.947 60.444 61.300 0.152 0.000 1.100 315 I CB 1.384 39.356 38.000 -0.047 0.000 1.238 315 I HN 0.353 nan 8.210 nan 0.000 0.445 316 S N 7.095 122.717 115.700 -0.131 0.000 2.549 316 S HA 0.352 4.824 4.470 0.004 0.000 0.286 316 S C 0.102 174.581 174.600 -0.201 0.000 1.314 316 S CA -0.575 57.319 58.200 -0.510 0.000 1.062 316 S CB 0.551 63.397 63.200 -0.590 0.000 0.865 316 S HN 0.473 nan 8.310 nan 0.000 0.498 317 L N 3.696 124.818 121.223 -0.169 0.000 2.472 317 L HA 0.419 4.761 4.340 0.004 0.000 0.273 317 L C 1.749 178.580 176.870 -0.065 0.000 1.254 317 L CA 0.925 55.720 54.840 -0.074 0.000 0.823 317 L CB -0.867 41.163 42.059 -0.048 0.000 1.096 317 L HN 1.243 nan 8.230 nan 0.000 0.521 318 G N 0.516 109.300 108.800 -0.027 0.000 2.554 318 G HA2 -0.381 3.581 3.960 0.004 0.000 0.253 318 G HA3 -0.381 3.581 3.960 0.004 0.000 0.253 318 G C 0.799 175.692 174.900 -0.012 0.000 1.172 318 G CA 0.625 45.715 45.100 -0.018 0.000 0.950 318 G HN 0.868 nan 8.290 nan 0.000 0.557 319 S N 0.778 116.465 115.700 -0.022 0.000 2.402 319 S HA -0.096 4.376 4.470 0.004 0.000 0.229 319 S C 1.925 176.509 174.600 -0.027 0.000 1.021 319 S CA 2.202 60.390 58.200 -0.020 0.000 0.974 319 S CB -0.349 62.840 63.200 -0.019 0.000 0.800 319 S HN 0.649 nan 8.310 nan 0.000 0.484 320 N N 1.516 120.193 118.700 -0.038 0.000 2.354 320 N HA 0.165 4.907 4.740 0.004 0.000 0.179 320 N C 1.599 177.074 175.510 -0.059 0.000 1.021 320 N CA 0.843 53.861 53.050 -0.054 0.000 0.887 320 N CB -0.346 38.104 38.487 -0.062 0.000 0.974 320 N HN 0.369 nan 8.380 nan 0.000 0.437 321 I N 1.512 122.068 120.570 -0.024 0.000 2.162 321 I HA -0.146 4.026 4.170 0.004 0.000 0.238 321 I C 1.824 177.982 176.117 0.067 0.000 1.076 321 I CA 1.029 62.346 61.300 0.029 0.000 1.353 321 I CB -0.679 37.360 38.000 0.065 0.000 1.063 321 I HN 0.102 nan 8.210 nan 0.000 0.408 322 K N 0.593 121.037 120.400 0.073 0.000 2.127 322 K HA -0.251 4.072 4.320 0.004 0.000 0.208 322 K C 1.891 178.449 176.600 -0.070 0.000 1.047 322 K CA 1.513 57.814 56.287 0.023 0.000 0.927 322 K CB -0.318 32.191 32.500 0.015 0.000 0.716 322 K HN 0.336 nan 8.250 nan 0.000 0.450 323 N N 1.630 120.301 118.700 -0.048 0.000 2.149 323 N HA -0.160 4.582 4.740 0.004 0.000 0.188 323 N C 1.366 176.843 175.510 -0.055 0.000 1.019 323 N CA 1.364 54.383 53.050 -0.052 0.000 0.857 323 N CB 0.081 38.540 38.487 -0.046 0.000 0.997 323 N HN 0.298 nan 8.380 nan 0.000 0.426 324 I N -0.566 119.965 120.570 -0.064 0.000 3.884 324 I HA 0.175 4.348 4.170 0.004 0.000 0.330 324 I C 2.172 178.265 176.117 -0.041 0.000 1.451 324 I CA -0.482 60.792 61.300 -0.044 0.000 1.165 324 I CB -0.610 37.328 38.000 -0.104 0.000 1.097 324 I HN 0.020 nan 8.210 nan 0.000 0.404 325 C N 0.198 119.403 119.300 -0.158 0.000 2.419 325 C HA -0.060 4.402 4.460 0.004 0.000 0.283 325 C C 1.646 176.471 174.990 -0.274 0.000 1.373 325 C CA 0.909 59.664 59.018 -0.439 0.000 1.781 325 C CB -1.176 25.992 27.740 -0.953 0.000 1.886 325 C HN 0.750 nan 8.230 nan 0.000 0.520 326 D N -0.927 119.414 120.400 -0.097 0.000 2.559 326 D HA 0.120 4.762 4.640 0.004 0.000 0.234 326 D C 1.026 177.368 176.300 0.069 0.000 1.226 326 D CA -0.053 53.955 54.000 0.012 0.000 0.830 326 D CB -0.467 40.376 40.800 0.073 0.000 1.028 326 D HN 0.389 nan 8.370 nan 0.000 0.492 327 R N 0.148 120.702 120.500 0.089 0.000 2.659 327 R HA 0.366 4.708 4.340 0.004 0.000 0.418 327 R C -0.024 176.394 176.300 0.198 0.000 1.076 327 R CA -0.225 55.970 56.100 0.160 0.000 1.093 327 R CB 0.438 30.877 30.300 0.231 0.000 1.400 327 R HN 0.243 nan 8.270 nan 0.000 0.583 328 M N 0.789 120.472 119.600 0.138 0.000 2.472 328 M HA 0.307 4.789 4.480 0.004 0.000 0.331 328 M C -0.194 176.126 176.300 0.034 0.000 1.170 328 M CA -1.240 54.141 55.300 0.134 0.000 1.009 328 M CB 1.978 34.688 32.600 0.184 0.000 1.672 328 M HN -0.114 nan 8.290 nan 0.000 0.453 329 L N 3.262 124.432 121.223 -0.089 0.000 2.490 329 L HA 0.058 4.401 4.340 0.004 0.000 0.274 329 L C 0.614 177.379 176.870 -0.175 0.000 1.201 329 L CA 1.160 55.871 54.840 -0.215 0.000 0.869 329 L CB -0.246 41.547 42.059 -0.443 0.000 1.123 329 L HN 0.862 nan 8.230 nan 0.000 0.484 330 E N 1.917 122.093 120.200 -0.039 0.000 3.425 330 E HA -0.354 3.998 4.350 0.004 0.000 0.407 330 E C 0.106 176.817 176.600 0.185 0.000 1.572 330 E CA 2.011 58.466 56.400 0.091 0.000 1.556 330 E CB -0.602 29.155 29.700 0.095 0.000 1.586 330 E HN 0.979 nan 8.360 nan 0.000 0.451 331 D N 0.101 120.682 120.400 0.302 0.000 2.427 331 D HA 0.056 4.698 4.640 0.004 0.000 0.224 331 D C 0.814 177.258 176.300 0.240 0.000 1.157 331 D CA 0.322 54.500 54.000 0.296 0.000 0.828 331 D CB -0.533 40.547 40.800 0.467 0.000 0.974 331 D HN 0.411 nan 8.370 nan 0.000 0.498 332 H N -0.797 118.298 119.070 0.042 0.000 2.421 332 H HA -0.155 4.404 4.556 0.004 0.000 0.298 332 H C 1.094 176.420 175.328 -0.003 0.000 1.087 332 H CA 0.937 56.975 56.048 -0.017 0.000 1.330 332 H CB 0.131 29.905 29.762 0.021 0.000 1.388 332 H HN 0.176 nan 8.280 nan 0.000 0.526 333 Y N 2.206 122.559 120.300 0.089 0.000 2.165 333 Y HA -0.266 4.287 4.550 0.005 0.000 0.286 333 Y C 2.463 178.358 175.900 -0.008 0.000 1.155 333 Y CA 1.559 59.676 58.100 0.029 0.000 1.164 333 Y CB -0.102 38.370 38.460 0.019 0.000 0.978 333 Y HN 0.168 nan 8.280 nan 0.000 0.513 334 Q N -0.249 119.549 119.800 -0.003 0.000 2.050 334 Q HA -0.178 4.164 4.340 0.004 0.000 0.202 334 Q C 2.334 178.253 176.000 -0.135 0.000 0.980 334 Q CA 2.102 57.882 55.803 -0.039 0.000 0.840 334 Q CB -0.231 28.541 28.738 0.057 0.000 0.898 334 Q HN 0.535 nan 8.270 nan 0.000 0.424 335 I N 0.483 120.867 120.570 -0.309 0.000 2.163 335 I HA -0.313 3.859 4.170 0.004 0.000 0.243 335 I C 2.206 178.121 176.117 -0.337 0.000 1.085 335 I CA 1.239 62.148 61.300 -0.651 0.000 1.347 335 I CB -0.306 37.117 38.000 -0.962 0.000 1.044 335 I HN 0.206 nan 8.210 nan 0.000 0.408 336 I N 0.335 120.747 120.570 -0.263 0.000 2.163 336 I HA -0.309 3.863 4.170 0.004 0.000 0.243 336 I C 2.571 178.574 176.117 -0.189 0.000 1.085 336 I CA 1.716 62.899 61.300 -0.195 0.000 1.347 336 I CB -0.617 37.274 38.000 -0.182 0.000 1.044 336 I HN 0.260 nan 8.210 nan 0.000 0.408 337 T N 1.113 115.506 114.554 -0.267 0.000 2.684 337 T HA -0.171 4.181 4.350 0.004 0.000 0.267 337 T C 1.899 176.559 174.700 -0.067 0.000 1.036 337 T CA 1.595 63.579 62.100 -0.194 0.000 1.148 337 T CB -0.315 68.424 68.868 -0.214 0.000 0.863 337 T HN 0.261 nan 8.240 nan 0.000 0.436 338 I N 0.365 120.923 120.570 -0.019 0.000 2.252 338 I HA -0.084 4.088 4.170 0.004 0.000 0.245 338 I C 2.278 178.423 176.117 0.046 0.000 1.102 338 I CA 1.075 62.411 61.300 0.061 0.000 1.385 338 I CB -0.346 37.761 38.000 0.179 0.000 1.064 338 I HN 0.176 nan 8.210 nan 0.000 0.414 339 L N 0.187 121.430 121.223 0.032 0.000 2.056 339 L HA -0.186 4.156 4.340 0.004 0.000 0.207 339 L C 2.446 179.309 176.870 -0.013 0.000 1.078 339 L CA 1.199 56.050 54.840 0.019 0.000 0.749 339 L CB -0.374 41.691 42.059 0.009 0.000 0.901 339 L HN 0.250 nan 8.230 nan 0.000 0.433 340 L N -0.778 120.430 121.223 -0.025 0.000 2.201 340 L HA -0.165 4.177 4.340 0.004 0.000 0.212 340 L C 2.306 179.164 176.870 -0.019 0.000 1.105 340 L CA 1.066 55.892 54.840 -0.025 0.000 0.775 340 L CB -0.382 41.658 42.059 -0.032 0.000 0.913 340 L HN 0.339 nan 8.230 nan 0.000 0.440 341 E N -0.225 119.967 120.200 -0.014 0.000 2.086 341 E HA -0.154 4.199 4.350 0.004 0.000 0.190 341 E C 1.823 178.418 176.600 -0.009 0.000 0.975 341 E CA 0.646 57.042 56.400 -0.008 0.000 0.813 341 E CB 0.249 29.949 29.700 0.001 0.000 0.768 341 E HN 0.299 nan 8.360 nan 0.000 0.457 342 E N -0.955 119.240 120.200 -0.008 0.000 2.276 342 E HA 0.033 4.385 4.350 0.004 0.000 0.193 342 E C 0.872 177.455 176.600 -0.029 0.000 0.983 342 E CA 0.464 56.854 56.400 -0.015 0.000 0.861 342 E CB 0.494 30.186 29.700 -0.013 0.000 0.817 342 E HN 0.135 nan 8.360 nan 0.000 0.485 343 c N -0.971 117.609 118.600 -0.033 0.000 3.785 343 c HA 0.512 5.084 4.570 0.004 0.000 0.312 343 c C 1.132 175.194 174.090 -0.048 0.000 1.566 343 c CA -0.302 55.998 56.329 -0.049 0.000 1.837 343 c CB 0.018 42.489 42.510 -0.065 0.000 2.826 343 c HN 0.363 nan 8.230 nan 0.000 0.667 344 G N 1.207 109.987 108.800 -0.033 0.000 2.531 344 G HA2 0.638 4.600 3.960 0.004 0.000 0.281 344 G HA3 0.638 4.600 3.960 0.004 0.000 0.281 344 G C -0.713 174.175 174.900 -0.021 0.000 1.382 344 G CA -0.005 45.079 45.100 -0.027 0.000 1.045 344 G HN 0.344 nan 8.290 nan 0.000 0.533 345 K N 0.000 120.393 120.400 -0.011 0.000 2.780 345 K HA 0.000 4.322 4.320 0.004 0.000 0.191 345 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 345 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 345 K HN 0.000 nan 8.250 nan 0.000 0.543