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 2g8d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL WVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.642 32.600 0.069 0.000 1.302 2 L N 1.464 122.757 121.223 0.117 0.000 2.042 2 L HA -0.194 4.147 4.340 0.001 0.000 0.210 2 L C 2.030 179.056 176.870 0.259 0.000 1.076 2 L CA 2.607 57.553 54.840 0.177 0.000 0.749 2 L CB -0.123 42.054 42.059 0.197 0.000 0.893 2 L HN 0.843 nan 8.230 nan 0.000 0.432 3 E N -1.289 119.052 120.200 0.235 0.000 2.489 3 E HA -0.229 4.121 4.350 0.001 0.000 0.193 3 E C 1.796 178.556 176.600 0.267 0.000 1.057 3 E CA 0.067 56.661 56.400 0.323 0.000 0.866 3 E CB 0.028 29.857 29.700 0.216 0.000 0.916 3 E HN 0.346 nan 8.360 nan 0.000 0.500 4 Q N 1.809 121.695 119.800 0.143 0.000 2.181 4 Q HA -0.091 4.249 4.340 0.001 0.000 0.205 4 Q C -0.751 175.289 176.000 0.067 0.000 0.980 4 Q CA 1.803 57.658 55.803 0.087 0.000 0.862 4 Q CB -0.973 27.783 28.738 0.031 0.000 0.905 4 Q HN 0.329 nan 8.270 nan 0.000 0.429 5 P HA -0.130 nan 4.420 nan 0.000 0.222 5 P C 0.465 177.823 177.300 0.097 0.000 1.147 5 P CA 0.938 64.020 63.100 -0.029 0.000 0.790 5 P CB -0.215 31.328 31.700 -0.262 0.000 0.780 6 Y N 0.687 121.070 120.300 0.138 0.000 2.184 6 Y HA -0.116 4.435 4.550 0.001 0.000 0.290 6 Y C 1.899 177.835 175.900 0.060 0.000 1.129 6 Y CA 1.425 59.621 58.100 0.160 0.000 1.144 6 Y CB -0.955 37.637 38.460 0.221 0.000 0.995 6 Y HN -0.227 nan 8.280 nan 0.000 0.513 7 L N -0.030 121.232 121.223 0.064 0.000 2.141 7 L HA -0.160 4.181 4.340 0.001 0.000 0.209 7 L C 1.910 178.700 176.870 -0.133 0.000 1.094 7 L CA 1.251 56.056 54.840 -0.058 0.000 0.763 7 L CB -0.629 41.460 42.059 0.050 0.000 0.908 7 L HN 0.138 nan 8.230 nan 0.000 0.437 8 D N 0.407 120.756 120.400 -0.085 0.000 2.144 8 D HA -0.179 4.462 4.640 0.001 0.000 0.199 8 D C 2.302 178.492 176.300 -0.182 0.000 0.984 8 D CA 1.025 54.966 54.000 -0.097 0.000 0.834 8 D CB -0.145 40.631 40.800 -0.040 0.000 0.955 8 D HN 0.269 nan 8.370 nan 0.000 0.465 9 L N 0.580 121.645 121.223 -0.262 0.000 2.046 9 L HA -0.180 4.161 4.340 0.001 0.000 0.208 9 L C 2.277 178.878 176.870 -0.449 0.000 1.077 9 L CA 1.250 55.805 54.840 -0.474 0.000 0.747 9 L CB -0.214 41.515 42.059 -0.551 0.000 0.896 9 L HN -0.025 nan 8.230 nan 0.000 0.432 10 A N 0.024 122.573 122.820 -0.451 0.000 1.858 10 A HA -0.249 4.071 4.320 0.001 0.000 0.216 10 A C 2.266 179.713 177.584 -0.228 0.000 1.190 10 A CA 1.856 53.688 52.037 -0.342 0.000 0.617 10 A CB -0.423 18.384 19.000 -0.322 0.000 0.827 10 A HN 0.374 nan 8.150 nan 0.000 0.443 11 K N -0.491 119.792 120.400 -0.196 0.000 2.009 11 K HA -0.211 4.109 4.320 0.001 0.000 0.210 11 K C 2.238 178.740 176.600 -0.164 0.000 1.049 11 K CA 1.795 57.994 56.287 -0.148 0.000 0.929 11 K CB -0.231 32.199 32.500 -0.116 0.000 0.714 11 K HN 0.430 nan 8.250 nan 0.000 0.440 12 K N 1.229 121.517 120.400 -0.186 0.000 2.074 12 K HA -0.166 4.155 4.320 0.001 0.000 0.209 12 K C 1.821 178.297 176.600 -0.208 0.000 1.048 12 K CA 1.362 57.537 56.287 -0.187 0.000 0.926 12 K CB -0.177 32.194 32.500 -0.216 0.000 0.713 12 K HN -0.076 nan 8.250 nan 0.000 0.444 13 V N 0.839 120.610 119.914 -0.239 0.000 2.667 13 V HA -0.148 3.973 4.120 0.001 0.000 0.252 13 V C 2.162 178.137 176.094 -0.198 0.000 1.065 13 V CA 1.310 63.484 62.300 -0.209 0.000 1.083 13 V CB -0.281 31.424 31.823 -0.196 0.000 0.692 13 V HN 0.336 nan 8.190 nan 0.000 0.468 14 L N 0.784 121.891 121.223 -0.194 0.000 2.056 14 L HA -0.148 4.193 4.340 0.001 0.000 0.207 14 L C 1.941 178.662 176.870 -0.248 0.000 1.078 14 L CA 2.132 56.843 54.840 -0.214 0.000 0.749 14 L CB -0.302 41.663 42.059 -0.156 0.000 0.901 14 L HN 0.603 nan 8.230 nan 0.000 0.433 15 D N -2.981 117.303 120.400 -0.193 0.000 2.433 15 D HA -0.044 4.597 4.640 0.001 0.000 0.211 15 D C 1.077 177.278 176.300 -0.166 0.000 1.114 15 D CA 0.074 53.969 54.000 -0.175 0.000 0.837 15 D CB 0.221 40.946 40.800 -0.125 0.000 0.984 15 D HN 0.268 nan 8.370 nan 0.000 0.505 16 E N 0.121 120.209 120.200 -0.187 0.000 2.572 16 E HA 0.208 4.559 4.350 0.001 0.000 0.220 16 E C 0.980 177.399 176.600 -0.303 0.000 0.945 16 E CA -0.284 56.000 56.400 -0.193 0.000 1.070 16 E CB 1.050 30.660 29.700 -0.151 0.000 1.090 16 E HN 0.233 nan 8.360 nan 0.000 0.506 17 G N 0.822 109.447 108.800 -0.291 0.000 2.606 17 G HA2 0.209 4.169 3.960 0.001 0.000 0.252 17 G HA3 0.209 4.169 3.960 0.001 0.000 0.252 17 G C -0.647 174.073 174.900 -0.300 0.000 1.206 17 G CA -0.299 44.602 45.100 -0.333 0.000 0.861 17 G HN 0.102 nan 8.290 nan 0.000 0.561 18 H N -0.929 118.222 119.070 0.136 0.000 2.502 18 H HA 0.415 4.972 4.556 0.001 0.000 0.338 18 H C -0.722 174.742 175.328 0.228 0.000 1.155 18 H CA -0.857 55.306 56.048 0.192 0.000 1.237 18 H CB 1.534 31.358 29.762 0.104 0.000 1.534 18 H HN 0.408 nan 8.280 nan 0.000 0.523 19 F N 1.910 122.037 119.950 0.294 0.000 2.543 19 F HA 0.196 4.723 4.527 0.001 0.000 0.375 19 F C 0.096 175.896 175.800 -0.001 0.000 1.075 19 F CA 0.275 58.303 58.000 0.047 0.000 1.225 19 F CB 0.172 39.201 39.000 0.048 0.000 1.099 19 F HN 0.375 nan 8.300 nan 0.000 0.561 20 K N 8.134 128.099 120.400 -0.724 0.000 2.601 20 K HA 0.355 4.675 4.320 0.001 0.000 0.249 20 K C -2.794 173.433 176.600 -0.622 0.000 0.966 20 K CA -1.958 54.087 56.287 -0.404 0.000 0.827 20 K CB 1.965 34.296 32.500 -0.283 0.000 1.178 20 K HN 0.212 nan 8.250 nan 0.000 0.437 21 P HA 0.157 nan 4.420 nan 0.000 0.208 21 P C -1.518 175.707 177.300 -0.124 0.000 1.863 21 P CA -0.501 62.474 63.100 -0.209 0.000 1.037 21 P CB -0.014 31.782 31.700 0.160 0.000 1.881 22 D N -0.152 120.131 120.400 -0.195 0.000 2.193 22 D HA 0.308 4.948 4.640 0.001 0.000 0.249 22 D C 1.015 177.294 176.300 -0.034 0.000 1.034 22 D CA -0.789 53.136 54.000 -0.125 0.000 0.902 22 D CB 0.889 41.584 40.800 -0.175 0.000 1.182 22 D HN -0.199 nan 8.370 nan 0.000 0.436 23 R N -1.325 119.170 120.500 -0.007 0.000 4.052 23 R HA -0.222 4.118 4.340 0.001 0.000 0.436 23 R C 0.228 176.484 176.300 -0.073 0.000 0.976 23 R CA 2.359 58.477 56.100 0.029 0.000 1.625 23 R CB -2.412 27.957 30.300 0.115 0.000 2.267 23 R HN 1.019 nan 8.270 nan 0.000 0.525 24 T N -6.271 108.178 114.554 -0.175 0.000 2.618 24 T HA 0.562 4.912 4.350 0.001 0.000 0.293 24 T C 0.213 174.627 174.700 -0.477 0.000 1.093 24 T CA -0.146 61.544 62.100 -0.683 0.000 1.061 24 T CB 0.897 69.383 68.868 -0.636 0.000 1.498 24 T HN 0.268 nan 8.240 nan 0.000 0.494 25 H N -1.351 117.752 119.070 0.055 0.000 2.923 25 H HA 0.434 4.991 4.556 0.001 0.000 0.268 25 H C 1.215 176.582 175.328 0.064 0.000 1.148 25 H CA -0.099 55.983 56.048 0.056 0.000 1.146 25 H CB 0.303 30.087 29.762 0.036 0.000 1.607 25 H HN 0.499 nan 8.280 nan 0.000 0.566 26 T N -0.475 114.111 114.554 0.053 0.000 2.990 26 T HA 0.424 4.775 4.350 0.001 0.000 0.237 26 T C 1.090 175.889 174.700 0.166 0.000 1.009 26 T CA 0.783 62.942 62.100 0.098 0.000 1.195 26 T CB -0.030 68.865 68.868 0.045 0.000 0.885 26 T HN 0.655 nan 8.240 nan 0.000 0.424 27 G N 1.151 110.011 108.800 0.102 0.000 2.629 27 G HA2 0.261 4.222 3.960 0.001 0.000 0.686 27 G HA3 0.261 4.222 3.960 0.001 0.000 0.686 27 G C -0.363 174.309 174.900 -0.379 0.000 1.232 27 G CA -0.514 44.449 45.100 -0.228 0.000 0.803 27 G HN 0.888 nan 8.290 nan 0.000 0.638 28 T N -1.539 112.470 114.554 -0.909 0.000 2.868 28 T HA 0.720 5.070 4.350 0.001 0.000 0.306 28 T C -0.974 173.149 174.700 -0.961 0.000 1.224 28 T CA -0.916 60.698 62.100 -0.810 0.000 1.012 28 T CB 1.886 70.273 68.868 -0.801 0.000 1.221 28 T HN 1.144 nan 8.240 nan 0.000 0.499 29 Y N 0.509 120.656 120.300 -0.256 0.000 2.334 29 Y HA 0.746 5.296 4.550 0.001 0.000 0.328 29 Y C 0.831 176.618 175.900 -0.188 0.000 1.130 29 Y CA -0.734 57.261 58.100 -0.176 0.000 1.163 29 Y CB 2.007 40.405 38.460 -0.105 0.000 1.207 29 Y HN 0.863 nan 8.280 nan 0.000 0.471 30 S N 3.772 119.472 115.700 0.000 0.000 2.546 30 S HA 0.777 5.248 4.470 0.001 0.000 0.272 30 S C -1.140 173.435 174.600 -0.041 0.000 1.140 30 S CA -0.673 57.503 58.200 -0.039 0.000 0.920 30 S CB 0.339 63.506 63.200 -0.055 0.000 1.083 30 S HN 0.615 nan 8.310 nan 0.000 0.476 31 I N 1.240 121.793 120.570 -0.029 0.000 2.846 31 I HA 0.747 4.918 4.170 0.001 0.000 0.307 31 I C -1.444 174.774 176.117 0.168 0.000 1.053 31 I CA -1.164 60.148 61.300 0.019 0.000 1.050 31 I CB 1.984 39.934 38.000 -0.084 0.000 1.239 31 I HN 0.644 nan 8.210 nan 0.000 0.439 32 F N 3.181 123.153 119.950 0.037 0.000 2.449 32 F HA 0.709 5.237 4.527 0.001 0.000 0.342 32 F C 0.414 176.260 175.800 0.077 0.000 1.127 32 F CA -0.057 57.977 58.000 0.057 0.000 0.975 32 F CB 1.475 40.515 39.000 0.066 0.000 1.146 32 F HN 0.991 nan 8.300 nan 0.000 0.444 33 G N 4.124 112.654 108.800 -0.450 0.000 3.292 33 G HA2 -0.080 3.880 3.960 0.001 0.000 0.636 33 G HA3 -0.080 3.880 3.960 0.001 0.000 0.636 33 G C -1.675 173.193 174.900 -0.054 0.000 1.069 33 G CA -0.254 44.609 45.100 -0.395 0.000 0.890 33 G HN 1.222 nan 8.290 nan 0.000 0.427 34 H N 0.634 119.663 119.070 -0.067 0.000 3.008 34 H HA 0.819 5.376 4.556 0.001 0.000 0.354 34 H C -0.628 174.750 175.328 0.083 0.000 1.252 34 H CA -0.296 55.754 56.048 0.004 0.000 1.117 34 H CB 2.132 31.876 29.762 -0.029 0.000 1.857 34 H HN 0.751 nan 8.280 nan 0.000 0.547 35 Q N 3.366 122.902 119.800 -0.440 0.000 2.353 35 Q HA 0.523 4.863 4.340 0.001 0.000 0.275 35 Q C -1.837 173.996 176.000 -0.278 0.000 1.029 35 Q CA -0.975 54.691 55.803 -0.229 0.000 0.848 35 Q CB 1.894 30.506 28.738 -0.210 0.000 1.390 35 Q HN 0.733 nan 8.270 nan 0.000 0.401 36 M N 1.504 121.026 119.600 -0.129 0.000 2.421 36 M HA 0.627 5.108 4.480 0.001 0.000 0.287 36 M C -1.565 174.598 176.300 -0.229 0.000 1.183 36 M CA -0.959 54.238 55.300 -0.171 0.000 0.916 36 M CB 2.445 35.005 32.600 -0.068 0.000 1.701 36 M HN 0.565 nan 8.290 nan 0.000 0.470 37 R N 1.616 121.926 120.500 -0.316 0.000 2.674 37 R HA 0.883 5.223 4.340 0.001 0.000 0.266 37 R C -1.654 174.378 176.300 -0.447 0.000 1.016 37 R CA -0.610 55.332 56.100 -0.264 0.000 1.062 37 R CB 1.222 31.423 30.300 -0.166 0.000 1.142 37 R HN 0.649 nan 8.270 nan 0.000 0.517 38 F N -0.120 119.829 119.950 -0.001 0.000 2.539 38 F HA 0.165 4.692 4.527 0.001 0.000 0.318 38 F C -0.296 175.542 175.800 0.062 0.000 1.135 38 F CA -1.066 56.972 58.000 0.063 0.000 0.915 38 F CB 2.041 41.120 39.000 0.132 0.000 1.176 38 F HN 0.501 nan 8.300 nan 0.000 0.440 39 D N 4.075 124.584 120.400 0.181 0.000 2.365 39 D HA 0.172 4.813 4.640 0.001 0.000 0.237 39 D C 0.670 177.068 176.300 0.163 0.000 1.190 39 D CA 0.105 54.187 54.000 0.135 0.000 0.867 39 D CB 0.905 41.754 40.800 0.082 0.000 1.050 39 D HN 0.598 nan 8.370 nan 0.000 0.491 40 L N 2.820 124.138 121.223 0.158 0.000 2.622 40 L HA -0.077 4.264 4.340 0.001 0.000 0.233 40 L C 2.002 178.972 176.870 0.166 0.000 1.156 40 L CA 0.536 55.474 54.840 0.163 0.000 0.866 40 L CB -0.300 41.815 42.059 0.093 0.000 0.980 40 L HN 0.389 nan 8.230 nan 0.000 0.448 41 S N -1.685 114.093 115.700 0.130 0.000 2.558 41 S HA 0.026 4.497 4.470 0.001 0.000 0.217 41 S C 1.485 176.158 174.600 0.121 0.000 0.975 41 S CA -0.066 58.208 58.200 0.124 0.000 0.912 41 S CB 0.046 63.303 63.200 0.094 0.000 0.776 41 S HN 0.271 nan 8.310 nan 0.000 0.526 42 K N 1.621 122.097 120.400 0.126 0.000 2.387 42 K HA 0.380 4.701 4.320 0.001 0.000 0.198 42 K C 0.852 177.528 176.600 0.127 0.000 1.022 42 K CA 0.513 56.867 56.287 0.113 0.000 1.128 42 K CB 0.312 32.873 32.500 0.101 0.000 0.853 42 K HN 0.556 nan 8.250 nan 0.000 0.523 43 G N 1.460 110.353 108.800 0.156 0.000 2.459 43 G HA2 -0.151 3.809 3.960 0.001 0.000 0.685 43 G HA3 -0.151 3.809 3.960 0.001 0.000 0.685 43 G C -1.601 173.420 174.900 0.201 0.000 1.303 43 G CA -1.092 44.108 45.100 0.166 0.000 0.907 43 G HN 0.098 nan 8.290 nan 0.000 0.632 44 F N 3.248 123.214 119.950 0.027 0.000 2.411 44 F HA 0.632 5.159 4.527 0.001 0.000 0.350 44 F C -1.327 174.439 175.800 -0.056 0.000 1.114 44 F CA -2.169 55.818 58.000 -0.023 0.000 1.135 44 F CB 1.910 40.818 39.000 -0.155 0.000 1.120 44 F HN 0.240 nan 8.300 nan 0.000 0.495 45 P HA 0.043 nan 4.420 nan 0.000 0.226 45 P C -0.778 176.259 177.300 -0.439 0.000 1.783 45 P CA 0.049 62.894 63.100 -0.425 0.000 0.980 45 P CB 0.129 31.451 31.700 -0.631 0.000 1.967 46 L N 2.212 123.305 121.223 -0.216 0.000 2.265 46 L HA 0.225 4.566 4.340 0.001 0.000 0.288 46 L C 0.178 177.052 176.870 0.007 0.000 1.058 46 L CA -0.711 54.016 54.840 -0.190 0.000 0.809 46 L CB 0.538 42.359 42.059 -0.396 0.000 1.179 46 L HN 0.078 nan 8.230 nan 0.000 0.429 47 L N 4.877 126.070 121.223 -0.050 0.000 2.559 47 L HA 0.032 4.373 4.340 0.001 0.000 0.274 47 L C 1.548 178.519 176.870 0.168 0.000 1.205 47 L CA 0.457 55.290 54.840 -0.012 0.000 0.907 47 L CB 0.644 42.602 42.059 -0.168 0.000 1.153 47 L HN 0.869 nan 8.230 nan 0.000 0.490 48 T N -3.004 111.640 114.554 0.150 0.000 3.014 48 T HA -0.120 4.231 4.350 0.001 0.000 0.263 48 T C 1.613 176.355 174.700 0.070 0.000 1.078 48 T CA 0.806 62.966 62.100 0.100 0.000 1.135 48 T CB -0.295 68.631 68.868 0.098 0.000 0.895 48 T HN 0.743 nan 8.240 nan 0.000 0.480 49 T N -0.407 114.140 114.554 -0.012 0.000 3.155 49 T HA 0.105 4.455 4.350 0.001 0.000 0.264 49 T C 0.329 174.967 174.700 -0.103 0.000 1.160 49 T CA 0.296 62.281 62.100 -0.192 0.000 1.075 49 T CB -0.652 68.096 68.868 -0.200 0.000 0.921 49 T HN 0.827 nan 8.240 nan 0.000 0.533 50 K N -0.360 120.048 120.400 0.013 0.000 2.598 50 K HA 0.317 4.638 4.320 0.001 0.000 0.271 50 K C -1.674 174.958 176.600 0.054 0.000 0.947 50 K CA -0.962 55.355 56.287 0.050 0.000 0.854 50 K CB 1.337 33.857 32.500 0.032 0.000 1.401 50 K HN -0.107 nan 8.250 nan 0.000 0.415 51 K N 3.006 123.443 120.400 0.061 0.000 2.338 51 K HA 0.199 4.520 4.320 0.001 0.000 0.290 51 K C -1.028 175.614 176.600 0.070 0.000 1.069 51 K CA -0.394 55.948 56.287 0.091 0.000 0.941 51 K CB 0.805 33.348 32.500 0.071 0.000 1.023 51 K HN 0.400 nan 8.250 nan 0.000 0.477 52 V N 7.193 127.171 119.914 0.106 0.000 2.435 52 V HA 0.275 4.396 4.120 0.001 0.000 0.290 52 V C -2.016 174.063 176.094 -0.026 0.000 1.030 52 V CA -1.860 60.367 62.300 -0.122 0.000 0.881 52 V CB 1.495 33.132 31.823 -0.309 0.000 0.983 52 V HN 0.775 nan 8.190 nan 0.000 0.445 53 P HA 0.092 nan 4.420 nan 0.000 0.271 53 P C 0.535 177.921 177.300 0.144 0.000 1.380 53 P CA -0.107 63.057 63.100 0.106 0.000 0.992 53 P CB 0.414 32.212 31.700 0.163 0.000 1.230 54 F N 4.440 124.338 119.950 -0.087 0.000 2.126 54 F HA -0.105 4.423 4.527 0.001 0.000 0.299 54 F C 2.284 178.057 175.800 -0.045 0.000 1.096 54 F CA 2.237 60.172 58.000 -0.108 0.000 1.255 54 F CB -0.990 37.888 39.000 -0.203 0.000 0.997 54 F HN 0.322 nan 8.300 nan 0.000 0.479 55 G N 0.583 109.357 108.800 -0.043 0.000 2.469 55 G HA2 -0.261 3.699 3.960 0.001 0.000 0.219 55 G HA3 -0.261 3.699 3.960 0.001 0.000 0.219 55 G C 1.857 176.677 174.900 -0.132 0.000 1.150 55 G CA 1.153 46.174 45.100 -0.132 0.000 0.763 55 G HN 0.433 nan 8.290 nan 0.000 0.561 56 L N 0.303 121.516 121.223 -0.017 0.000 2.083 56 L HA -0.072 4.269 4.340 0.001 0.000 0.209 56 L C 2.816 179.675 176.870 -0.018 0.000 1.083 56 L CA 1.363 56.209 54.840 0.010 0.000 0.752 56 L CB -0.481 41.660 42.059 0.136 0.000 0.899 56 L HN 0.471 nan 8.230 nan 0.000 0.433 57 I N -0.931 119.639 120.570 -0.000 0.000 2.406 57 I HA -0.202 3.969 4.170 0.001 0.000 0.249 57 I C 2.590 178.585 176.117 -0.203 0.000 1.122 57 I CA 1.364 62.670 61.300 0.010 0.000 1.431 57 I CB -0.405 37.700 38.000 0.177 0.000 1.087 57 I HN 0.165 nan 8.210 nan 0.000 0.424 58 K N 1.662 121.808 120.400 -0.424 0.000 2.031 58 K HA -0.114 4.206 4.320 0.001 0.000 0.205 58 K C 2.181 178.631 176.600 -0.250 0.000 1.049 58 K CA 1.797 57.833 56.287 -0.418 0.000 0.939 58 K CB -0.833 31.272 32.500 -0.658 0.000 0.717 58 K HN 0.492 nan 8.250 nan 0.000 0.438 59 S N 0.763 116.315 115.700 -0.247 0.000 2.420 59 S HA -0.241 4.229 4.470 0.001 0.000 0.237 59 S C 2.003 176.535 174.600 -0.113 0.000 1.023 59 S CA 1.639 59.705 58.200 -0.223 0.000 0.991 59 S CB -0.335 62.670 63.200 -0.325 0.000 0.792 59 S HN 0.598 nan 8.310 nan 0.000 0.488 60 E N 0.098 120.199 120.200 -0.165 0.000 2.122 60 E HA -0.034 4.317 4.350 0.001 0.000 0.190 60 E C 2.040 178.403 176.600 -0.395 0.000 0.977 60 E CA 0.773 57.038 56.400 -0.225 0.000 0.820 60 E CB -0.171 29.402 29.700 -0.211 0.000 0.770 60 E HN 0.512 nan 8.360 nan 0.000 0.462 61 L N 1.345 122.397 121.223 -0.285 0.000 2.017 61 L HA -0.156 4.184 4.340 0.001 0.000 0.208 61 L C 2.247 179.084 176.870 -0.055 0.000 1.073 61 L CA 1.437 56.178 54.840 -0.165 0.000 0.745 61 L CB -0.512 41.510 42.059 -0.063 0.000 0.894 61 L HN 0.205 nan 8.230 nan 0.000 0.432 62 L N -1.964 119.198 121.223 -0.102 0.000 2.021 62 L HA -0.306 4.034 4.340 0.001 0.000 0.215 62 L C 2.427 178.962 176.870 -0.557 0.000 1.074 62 L CA 2.005 56.688 54.840 -0.262 0.000 0.760 62 L CB -1.002 40.944 42.059 -0.189 0.000 0.889 62 L HN 0.522 nan 8.230 nan 0.000 0.433 63 W N 0.943 121.906 121.300 -0.561 0.000 2.315 63 W HA -0.270 4.390 4.660 0.001 0.000 0.323 63 W C 2.457 178.805 176.519 -0.286 0.000 1.233 63 W CA 1.533 58.519 57.345 -0.598 0.000 1.267 63 W CB -0.611 28.683 29.460 -0.277 0.000 1.160 63 W HN -0.002 nan 8.180 nan 0.000 0.474 64 F N -0.011 119.816 119.950 -0.205 0.000 2.120 64 F HA -0.226 4.302 4.527 0.001 0.000 0.300 64 F C 2.258 177.959 175.800 -0.164 0.000 1.095 64 F CA 1.283 59.039 58.000 -0.406 0.000 1.249 64 F CB -1.852 36.849 39.000 -0.498 0.000 0.995 64 F HN -0.116 nan 8.300 nan 0.000 0.480 65 L N -0.660 120.683 121.223 0.199 0.000 2.201 65 L HA -0.173 4.167 4.340 0.001 0.000 0.212 65 L C 2.212 179.233 176.870 0.251 0.000 1.105 65 L CA 1.724 56.770 54.840 0.344 0.000 0.775 65 L CB -0.949 41.317 42.059 0.345 0.000 0.913 65 L HN 0.270 nan 8.230 nan 0.000 0.440 66 H N -1.711 117.318 119.070 -0.067 0.000 2.547 66 H HA 0.189 4.745 4.556 0.001 0.000 0.266 66 H C 1.495 176.676 175.328 -0.244 0.000 0.988 66 H CA 0.248 56.195 56.048 -0.168 0.000 1.147 66 H CB 0.176 29.787 29.762 -0.252 0.000 1.365 66 H HN 0.417 nan 8.280 nan 0.000 0.589 67 G N 1.625 110.343 108.800 -0.136 0.000 2.148 67 G HA2 -0.282 3.678 3.960 0.001 0.000 0.254 67 G HA3 -0.282 3.678 3.960 0.001 0.000 0.254 67 G C -0.127 174.582 174.900 -0.319 0.000 0.981 67 G CA 0.373 45.344 45.100 -0.216 0.000 0.670 67 G HN 0.429 nan 8.290 nan 0.000 0.528 68 D N 0.153 120.287 120.400 -0.444 0.000 2.341 68 D HA 0.534 5.175 4.640 0.001 0.000 0.245 68 D C 1.625 177.451 176.300 -0.790 0.000 1.106 68 D CA 0.824 54.538 54.000 -0.477 0.000 0.905 68 D CB 0.957 41.500 40.800 -0.429 0.000 1.202 68 D HN 0.339 nan 8.370 nan 0.000 0.426 69 T N -0.586 113.725 114.554 -0.405 0.000 3.144 69 T HA 0.146 4.496 4.350 0.001 0.000 0.290 69 T C 0.425 175.180 174.700 0.092 0.000 0.966 69 T CA -0.655 61.231 62.100 -0.358 0.000 0.907 69 T CB 0.005 68.720 68.868 -0.255 0.000 1.152 69 T HN 0.232 nan 8.240 nan 0.000 0.532 70 N N 1.191 120.051 118.700 0.267 0.000 2.425 70 N HA 0.364 5.104 4.740 0.001 0.000 0.268 70 N C 0.707 176.503 175.510 0.477 0.000 0.991 70 N CA -0.365 52.874 53.050 0.314 0.000 0.931 70 N CB 1.325 39.916 38.487 0.174 0.000 1.130 70 N HN 0.022 nan 8.380 nan 0.000 0.493 71 I N 3.438 124.182 120.570 0.289 0.000 2.399 71 I HA -0.259 3.911 4.170 0.001 0.000 0.254 71 I C 2.551 178.671 176.117 0.006 0.000 1.146 71 I CA 0.964 62.309 61.300 0.074 0.000 1.412 71 I CB -0.145 37.928 38.000 0.122 0.000 1.076 71 I HN 0.621 nan 8.210 nan 0.000 0.432 72 R N 0.455 120.996 120.500 0.068 0.000 2.117 72 R HA -0.276 4.065 4.340 0.001 0.000 0.243 72 R C 2.422 178.747 176.300 0.042 0.000 1.143 72 R CA 2.012 58.120 56.100 0.014 0.000 0.968 72 R CB -0.623 29.694 30.300 0.029 0.000 0.863 72 R HN 0.384 nan 8.270 nan 0.000 0.444 73 F N 1.247 121.212 119.950 0.025 0.000 2.171 73 F HA -0.149 4.379 4.527 0.001 0.000 0.300 73 F C 1.682 177.488 175.800 0.010 0.000 1.090 73 F CA 1.376 59.426 58.000 0.084 0.000 1.293 73 F CB -0.109 39.041 39.000 0.250 0.000 1.013 73 F HN -0.009 nan 8.300 nan 0.000 0.486 74 L N -0.006 121.077 121.223 -0.233 0.000 1.988 74 L HA -0.225 4.115 4.340 0.001 0.000 0.207 74 L C 2.528 179.196 176.870 -0.337 0.000 1.071 74 L CA 1.359 55.956 54.840 -0.405 0.000 0.744 74 L CB -1.012 40.716 42.059 -0.552 0.000 0.893 74 L HN 0.194 nan 8.230 nan 0.000 0.433 75 L N -0.376 120.670 121.223 -0.296 0.000 2.129 75 L HA -0.261 4.080 4.340 0.001 0.000 0.212 75 L C 2.346 179.040 176.870 -0.293 0.000 1.087 75 L CA 1.230 55.884 54.840 -0.310 0.000 0.757 75 L CB -0.581 41.355 42.059 -0.206 0.000 0.896 75 L HN 0.413 nan 8.230 nan 0.000 0.434 76 Q N -1.024 118.592 119.800 -0.306 0.000 2.515 76 Q HA -0.099 4.242 4.340 0.001 0.000 0.212 76 Q C 0.443 176.017 176.000 -0.710 0.000 0.970 76 Q CA 0.580 56.127 55.803 -0.427 0.000 0.941 76 Q CB 0.084 28.563 28.738 -0.431 0.000 0.998 76 Q HN 0.629 nan 8.270 nan 0.000 0.518 77 H N -1.051 117.792 119.070 -0.378 0.000 3.052 77 H HA 0.304 4.861 4.556 0.001 0.000 0.257 77 H C -0.576 174.591 175.328 -0.270 0.000 1.193 77 H CA -0.415 55.437 56.048 -0.326 0.000 1.072 77 H CB 0.648 30.166 29.762 -0.407 0.000 1.685 77 H HN 0.060 nan 8.280 nan 0.000 0.630 78 R N 0.324 120.683 120.500 -0.235 0.000 3.532 78 R HA -0.162 4.179 4.340 0.001 0.000 0.284 78 R C -0.565 175.563 176.300 -0.286 0.000 1.140 78 R CA 0.333 56.297 56.100 -0.225 0.000 0.768 78 R CB -2.174 28.082 30.300 -0.074 0.000 1.252 78 R HN 0.226 nan 8.270 nan 0.000 0.454 79 N N 0.978 119.445 118.700 -0.387 0.000 2.501 79 N HA 0.099 4.839 4.740 0.001 0.000 0.245 79 N C 0.230 175.478 175.510 -0.437 0.000 0.974 79 N CA -0.328 52.530 53.050 -0.321 0.000 0.941 79 N CB 0.584 38.928 38.487 -0.237 0.000 1.122 79 N HN 0.229 nan 8.380 nan 0.000 0.507 80 H N 3.732 122.766 119.070 -0.059 0.000 2.529 80 H HA 0.122 4.679 4.556 0.001 0.000 0.277 80 H C 1.244 176.556 175.328 -0.027 0.000 1.004 80 H CA -0.234 55.791 56.048 -0.037 0.000 1.167 80 H CB 0.835 30.566 29.762 -0.052 0.000 1.445 80 H HN 0.481 nan 8.280 nan 0.000 0.554 81 I N -0.767 119.801 120.570 -0.003 0.000 2.381 81 I HA -0.267 3.903 4.170 0.001 0.000 0.255 81 I C 1.260 177.320 176.117 -0.095 0.000 1.140 81 I CA 1.144 62.368 61.300 -0.127 0.000 1.404 81 I CB -0.843 36.988 38.000 -0.282 0.000 1.075 81 I HN 0.330 nan 8.210 nan 0.000 0.433 82 W N -0.197 121.156 121.300 0.088 0.000 2.725 82 W HA 0.124 4.785 4.660 0.001 0.000 0.336 82 W C 1.709 178.402 176.519 0.291 0.000 1.012 82 W CA -0.447 57.055 57.345 0.262 0.000 1.566 82 W CB -0.036 29.531 29.460 0.179 0.000 1.068 82 W HN -0.016 nan 8.180 nan 0.000 0.546 83 D N 1.190 121.818 120.400 0.380 0.000 2.200 83 D HA -0.263 4.378 4.640 0.001 0.000 0.192 83 D C 1.778 178.262 176.300 0.308 0.000 1.008 83 D CA 1.803 56.017 54.000 0.357 0.000 0.872 83 D CB -0.343 40.621 40.800 0.274 0.000 0.923 83 D HN 0.223 nan 8.370 nan 0.000 0.447 84 E N -0.301 119.988 120.200 0.148 0.000 2.049 84 E HA -0.200 4.151 4.350 0.001 0.000 0.198 84 E C 2.339 179.030 176.600 0.152 0.000 1.007 84 E CA 1.208 57.620 56.400 0.020 0.000 0.809 84 E CB -0.463 29.016 29.700 -0.368 0.000 0.749 84 E HN 0.550 nan 8.360 nan 0.000 0.450 85 W N 0.792 122.293 121.300 0.335 0.000 2.388 85 W HA -0.039 4.621 4.660 0.001 0.000 0.294 85 W C 2.608 179.310 176.519 0.305 0.000 1.212 85 W CA 0.716 58.256 57.345 0.326 0.000 1.271 85 W CB -0.442 29.242 29.460 0.373 0.000 1.126 85 W HN 0.094 nan 8.180 nan 0.000 0.535 86 A N 0.267 123.417 122.820 0.550 0.000 1.855 86 A HA -0.208 4.112 4.320 0.001 0.000 0.215 86 A C 1.824 179.555 177.584 0.246 0.000 1.191 86 A CA 1.541 53.846 52.037 0.446 0.000 0.613 86 A CB -1.341 17.996 19.000 0.562 0.000 0.829 86 A HN 0.331 nan 8.150 nan 0.000 0.442 87 F N 1.000 120.855 119.950 -0.158 0.000 2.171 87 F HA -0.145 4.382 4.527 0.001 0.000 0.300 87 F C 2.153 177.758 175.800 -0.327 0.000 1.090 87 F CA 2.014 59.588 58.000 -0.710 0.000 1.293 87 F CB -0.204 38.451 39.000 -0.575 0.000 1.013 87 F HN 0.450 nan 8.300 nan 0.000 0.486 88 E N 0.492 120.837 120.200 0.242 0.000 2.118 88 E HA -0.269 4.081 4.350 0.001 0.000 0.195 88 E C 2.130 178.747 176.600 0.029 0.000 0.992 88 E CA 1.408 57.932 56.400 0.206 0.000 0.804 88 E CB -0.112 29.817 29.700 0.381 0.000 0.741 88 E HN 0.488 nan 8.360 nan 0.000 0.458 89 K N 0.132 120.588 120.400 0.093 0.000 2.001 89 K HA -0.153 4.167 4.320 0.001 0.000 0.208 89 K C 1.977 178.621 176.600 0.074 0.000 1.048 89 K CA 1.342 57.714 56.287 0.142 0.000 0.932 89 K CB -0.531 32.128 32.500 0.265 0.000 0.715 89 K HN 0.378 nan 8.250 nan 0.000 0.437 90 W N 1.281 122.363 121.300 -0.363 0.000 2.290 90 W HA -0.339 4.321 4.660 0.001 0.000 0.323 90 W C 1.566 177.650 176.519 -0.725 0.000 1.260 90 W CA 1.124 58.023 57.345 -0.742 0.000 1.266 90 W CB -0.229 28.604 29.460 -1.044 0.000 1.149 90 W HN -0.119 nan 8.180 nan 0.000 0.482 91 V N 1.039 120.411 119.914 -0.903 0.000 2.594 91 V HA -0.250 3.870 4.120 0.001 0.000 0.253 91 V C 1.482 177.225 176.094 -0.585 0.000 1.069 91 V CA 2.045 63.617 62.300 -1.213 0.000 1.082 91 V CB -0.504 30.718 31.823 -1.001 0.000 0.680 91 V HN 0.135 nan 8.190 nan 0.000 0.469 92 K N 0.115 120.341 120.400 -0.291 0.000 2.437 92 K HA 0.168 4.488 4.320 0.001 0.000 0.205 92 K C 0.623 177.192 176.600 -0.050 0.000 1.026 92 K CA 0.003 56.226 56.287 -0.107 0.000 1.153 92 K CB 0.482 32.969 32.500 -0.023 0.000 0.863 92 K HN 0.532 nan 8.250 nan 0.000 0.502 93 S N -0.683 114.962 115.700 -0.093 0.000 2.687 93 S HA 0.182 4.652 4.470 0.001 0.000 0.283 93 S C 0.352 174.933 174.600 -0.031 0.000 1.170 93 S CA -0.685 57.534 58.200 0.031 0.000 1.008 93 S CB 1.514 64.838 63.200 0.207 0.000 1.026 93 S HN 0.042 nan 8.310 nan 0.000 0.541 94 D N 0.610 121.034 120.400 0.039 0.000 2.224 94 D HA 0.012 4.652 4.640 0.001 0.000 0.205 94 D C 1.219 177.472 176.300 -0.078 0.000 0.965 94 D CA 0.986 54.990 54.000 0.005 0.000 0.852 94 D CB -0.091 40.753 40.800 0.074 0.000 0.947 94 D HN 0.770 nan 8.370 nan 0.000 0.494 95 E N -0.551 119.666 120.200 0.028 0.000 2.511 95 E HA -0.052 4.299 4.350 0.001 0.000 0.196 95 E C -0.274 176.150 176.600 -0.294 0.000 1.066 95 E CA -0.125 56.301 56.400 0.043 0.000 0.871 95 E CB 0.009 29.954 29.700 0.410 0.000 0.863 95 E HN 0.455 nan 8.360 nan 0.000 0.520 96 Y N 1.683 121.513 120.300 -0.783 0.000 2.452 96 Y HA 0.061 4.612 4.550 0.001 0.000 0.348 96 Y C -0.482 174.857 175.900 -0.934 0.000 0.985 96 Y CA -0.698 56.752 58.100 -1.083 0.000 1.214 96 Y CB 0.331 38.081 38.460 -1.184 0.000 1.136 96 Y HN 0.022 nan 8.280 nan 0.000 0.523 97 H N 5.447 124.071 119.070 -0.744 0.000 2.736 97 H HA 0.524 5.080 4.556 0.001 0.000 0.271 97 H C -0.003 174.867 175.328 -0.762 0.000 1.184 97 H CA -0.322 55.332 56.048 -0.657 0.000 1.378 97 H CB 0.977 30.566 29.762 -0.290 0.000 1.428 97 H HN 0.941 nan 8.280 nan 0.000 0.500 98 G N 2.236 110.461 108.800 -0.958 0.000 2.548 98 G HA2 0.299 4.259 3.960 0.001 0.000 0.301 98 G HA3 0.299 4.259 3.960 0.001 0.000 0.301 98 G C -2.890 171.800 174.900 -0.350 0.000 1.349 98 G CA -1.197 43.552 45.100 -0.586 0.000 0.792 98 G HN 0.121 nan 8.290 nan 0.000 0.481 99 P HA 0.135 nan 4.420 nan 0.000 0.262 99 P C 0.472 177.837 177.300 0.109 0.000 1.182 99 P CA 0.049 63.161 63.100 0.019 0.000 0.761 99 P CB 0.707 32.422 31.700 0.026 0.000 0.795 100 D N 4.650 125.123 120.400 0.122 0.000 2.263 100 D HA -0.192 4.449 4.640 0.001 0.000 0.208 100 D C 0.728 177.146 176.300 0.197 0.000 0.971 100 D CA 0.602 54.691 54.000 0.148 0.000 0.867 100 D CB -0.325 40.536 40.800 0.103 0.000 0.929 100 D HN 0.267 nan 8.370 nan 0.000 0.492 101 M N 0.162 119.932 119.600 0.284 0.000 2.612 101 M HA -0.161 4.319 4.480 0.001 0.000 0.194 101 M C -0.418 176.080 176.300 0.330 0.000 0.530 101 M CA 0.745 56.248 55.300 0.337 0.000 0.548 101 M CB -3.059 29.571 32.600 0.050 0.000 2.013 101 M HN -0.001 nan 8.290 nan 0.000 0.711 102 T N 1.644 116.357 114.554 0.265 0.000 2.867 102 T HA 0.084 4.435 4.350 0.001 0.000 0.297 102 T C 0.921 175.747 174.700 0.209 0.000 0.989 102 T CA 0.490 62.704 62.100 0.191 0.000 1.159 102 T CB 0.611 69.527 68.868 0.080 0.000 0.928 102 T HN 0.422 nan 8.240 nan 0.000 0.538 103 D N 1.716 122.252 120.400 0.227 0.000 2.772 103 D HA -0.203 4.438 4.640 0.001 0.000 0.233 103 D C 0.761 177.071 176.300 0.015 0.000 1.143 103 D CA 0.576 54.578 54.000 0.004 0.000 0.700 103 D CB -1.239 39.428 40.800 -0.222 0.000 1.076 103 D HN 0.631 nan 8.370 nan 0.000 0.430 104 F N -1.476 118.502 119.950 0.048 0.000 2.449 104 F HA 0.090 4.617 4.527 0.001 0.000 0.299 104 F C 2.059 177.793 175.800 -0.111 0.000 1.092 104 F CA 0.950 58.988 58.000 0.063 0.000 1.446 104 F CB -1.255 37.798 39.000 0.089 0.000 1.084 104 F HN 0.029 nan 8.300 nan 0.000 0.567 105 G N 0.833 109.236 108.800 -0.661 0.000 2.586 105 G HA2 -0.322 3.639 3.960 0.001 0.000 0.218 105 G HA3 -0.322 3.639 3.960 0.001 0.000 0.218 105 G C 1.255 176.073 174.900 -0.137 0.000 1.216 105 G CA 1.692 46.534 45.100 -0.429 0.000 0.786 105 G HN 0.510 nan 8.290 nan 0.000 0.583 106 H N 0.065 118.981 119.070 -0.257 0.000 2.329 106 H HA 0.193 4.750 4.556 0.001 0.000 0.306 106 H C 2.663 177.877 175.328 -0.190 0.000 1.062 106 H CA 0.830 56.763 56.048 -0.191 0.000 1.364 106 H CB -0.455 29.203 29.762 -0.173 0.000 1.409 106 H HN 0.200 nan 8.280 nan 0.000 0.519 107 R N 0.866 121.316 120.500 -0.085 0.000 2.261 107 R HA -0.078 4.263 4.340 0.001 0.000 0.236 107 R C 1.258 177.463 176.300 -0.158 0.000 1.141 107 R CA 1.451 57.367 56.100 -0.306 0.000 1.001 107 R CB -0.263 29.635 30.300 -0.671 0.000 0.866 107 R HN 0.428 nan 8.270 nan 0.000 0.468 108 S N -1.397 114.322 115.700 0.032 0.000 2.568 108 S HA 0.110 4.580 4.470 0.001 0.000 0.232 108 S C 1.242 175.866 174.600 0.040 0.000 0.975 108 S CA -0.398 57.886 58.200 0.140 0.000 0.949 108 S CB 0.837 63.945 63.200 -0.152 0.000 0.829 108 S HN 0.220 nan 8.310 nan 0.000 0.479 109 Q N -0.374 119.422 119.800 -0.007 0.000 2.185 109 Q HA 0.248 4.589 4.340 0.001 0.000 0.234 109 Q C 0.812 176.804 176.000 -0.013 0.000 0.819 109 Q CA -0.109 55.685 55.803 -0.014 0.000 0.961 109 Q CB 0.385 29.088 28.738 -0.057 0.000 1.140 109 Q HN 0.230 nan 8.270 nan 0.000 0.492 110 K N 0.472 120.860 120.400 -0.020 0.000 2.467 110 K HA 0.070 4.390 4.320 0.001 0.000 0.231 110 K C 0.420 177.017 176.600 -0.005 0.000 1.065 110 K CA -0.021 56.252 56.287 -0.023 0.000 1.004 110 K CB -0.940 31.530 32.500 -0.050 0.000 1.309 110 K HN 0.012 nan 8.250 nan 0.000 0.462 111 D N 3.680 124.069 120.400 -0.018 0.000 2.658 111 D HA -0.073 4.568 4.640 0.001 0.000 0.230 111 D C -1.741 174.609 176.300 0.082 0.000 1.118 111 D CA -0.447 53.571 54.000 0.030 0.000 0.848 111 D CB 1.007 41.821 40.800 0.024 0.000 1.160 111 D HN 0.016 nan 8.370 nan 0.000 0.497 112 P HA 0.083 nan 4.420 nan 0.000 0.275 112 P C 0.528 177.859 177.300 0.051 0.000 1.310 112 P CA 0.084 63.214 63.100 0.051 0.000 0.904 112 P CB 0.675 32.392 31.700 0.028 0.000 1.381 113 E N 0.011 120.260 120.200 0.082 0.000 2.022 113 E HA -0.088 4.263 4.350 0.001 0.000 0.190 113 E C 1.834 178.503 176.600 0.116 0.000 0.973 113 E CA 0.557 57.004 56.400 0.078 0.000 0.816 113 E CB -1.383 28.367 29.700 0.084 0.000 0.781 113 E HN 0.089 nan 8.360 nan 0.000 0.456 114 F N 2.613 122.572 119.950 0.016 0.000 2.053 114 F HA -0.310 4.218 4.527 0.001 0.000 0.295 114 F C 2.091 177.928 175.800 0.062 0.000 1.102 114 F CA 2.175 60.200 58.000 0.042 0.000 1.225 114 F CB -0.494 38.525 39.000 0.031 0.000 0.961 114 F HN 0.064 nan 8.300 nan 0.000 0.495 115 A N -0.956 122.001 122.820 0.229 0.000 2.121 115 A HA 0.309 4.629 4.320 0.001 0.000 0.204 115 A C 1.502 178.996 177.584 -0.151 0.000 1.365 115 A CA 1.139 53.234 52.037 0.096 0.000 1.070 115 A CB -1.482 17.573 19.000 0.091 0.000 0.756 115 A HN 0.628 nan 8.150 nan 0.000 0.521 116 A N -2.352 120.396 122.820 -0.119 0.000 2.150 116 A HA 0.300 4.621 4.320 0.001 0.000 0.191 116 A C 1.490 179.020 177.584 -0.089 0.000 1.591 116 A CA 0.793 52.726 52.037 -0.173 0.000 1.142 116 A CB -0.168 18.767 19.000 -0.108 0.000 1.326 116 A HN 0.709 nan 8.150 nan 0.000 0.470 117 V N -0.675 119.188 119.914 -0.086 0.000 3.217 117 V HA -0.070 4.051 4.120 0.001 0.000 0.264 117 V C 1.720 177.775 176.094 -0.065 0.000 1.135 117 V CA 1.979 64.229 62.300 -0.083 0.000 1.142 117 V CB -0.657 31.099 31.823 -0.113 0.000 0.754 117 V HN 0.645 nan 8.190 nan 0.000 0.484 118 Y N 0.701 120.878 120.300 -0.205 0.000 2.206 118 Y HA -0.118 4.433 4.550 0.001 0.000 0.292 118 Y C 2.337 178.297 175.900 0.099 0.000 1.123 118 Y CA 1.975 60.019 58.100 -0.093 0.000 1.142 118 Y CB -0.177 38.251 38.460 -0.054 0.000 1.006 118 Y HN 0.481 nan 8.280 nan 0.000 0.518 119 H N -0.887 118.065 119.070 -0.198 0.000 2.556 119 H HA -0.037 4.519 4.556 0.001 0.000 0.268 119 H C 1.300 176.548 175.328 -0.134 0.000 0.996 119 H CA 0.256 56.161 56.048 -0.238 0.000 1.157 119 H CB 0.421 30.120 29.762 -0.104 0.000 1.355 119 H HN 0.367 nan 8.280 nan 0.000 0.597 120 E N 1.244 121.464 120.200 0.034 0.000 2.022 120 E HA -0.098 4.252 4.350 0.001 0.000 0.190 120 E C 2.115 178.763 176.600 0.079 0.000 0.973 120 E CA 0.700 57.125 56.400 0.042 0.000 0.816 120 E CB 0.188 29.904 29.700 0.027 0.000 0.781 120 E HN 0.257 nan 8.360 nan 0.000 0.456 121 E N 0.056 120.324 120.200 0.113 0.000 2.110 121 E HA -0.195 4.155 4.350 0.001 0.000 0.193 121 E C 2.033 178.891 176.600 0.431 0.000 0.988 121 E CA 0.965 57.532 56.400 0.278 0.000 0.804 121 E CB -0.341 29.559 29.700 0.335 0.000 0.745 121 E HN 0.245 nan 8.360 nan 0.000 0.458 122 M N 1.043 120.765 119.600 0.203 0.000 2.065 122 M HA -0.103 4.378 4.480 0.001 0.000 0.259 122 M C 2.131 178.532 176.300 0.169 0.000 1.069 122 M CA 1.941 57.301 55.300 0.099 0.000 1.110 122 M CB -0.457 31.817 32.600 -0.544 0.000 1.328 122 M HN 0.053 nan 8.290 nan 0.000 0.405 123 A N -0.654 122.195 122.820 0.049 0.000 2.024 123 A HA -0.202 4.119 4.320 0.001 0.000 0.220 123 A C 2.268 179.907 177.584 0.091 0.000 1.164 123 A CA 1.936 53.997 52.037 0.040 0.000 0.643 123 A CB -0.771 18.239 19.000 0.018 0.000 0.806 123 A HN 0.599 nan 8.150 nan 0.000 0.451 124 K N -1.745 118.744 120.400 0.149 0.000 2.098 124 K HA -0.004 4.316 4.320 0.001 0.000 0.203 124 K C 1.780 178.479 176.600 0.166 0.000 1.051 124 K CA 1.031 57.405 56.287 0.145 0.000 0.957 124 K CB -0.212 32.399 32.500 0.184 0.000 0.738 124 K HN 0.494 nan 8.250 nan 0.000 0.447 125 F N 2.237 122.270 119.950 0.139 0.000 2.084 125 F HA -0.208 4.320 4.527 0.001 0.000 0.296 125 F C 1.617 177.491 175.800 0.123 0.000 1.111 125 F CA 1.586 59.663 58.000 0.129 0.000 1.224 125 F CB -0.068 39.112 39.000 0.300 0.000 0.991 125 F HN 0.042 nan 8.300 nan 0.000 0.471 126 D N 0.219 120.645 120.400 0.043 0.000 2.221 126 D HA -0.208 4.433 4.640 0.001 0.000 0.204 126 D C 1.600 177.798 176.300 -0.170 0.000 0.982 126 D CA 1.641 55.583 54.000 -0.097 0.000 0.857 126 D CB -0.469 40.380 40.800 0.082 0.000 0.934 126 D HN 0.462 nan 8.370 nan 0.000 0.475 127 D N -0.515 119.821 120.400 -0.107 0.000 2.183 127 D HA -0.021 4.620 4.640 0.001 0.000 0.205 127 D C 2.054 178.259 176.300 -0.159 0.000 0.962 127 D CA 0.426 54.358 54.000 -0.113 0.000 0.849 127 D CB 0.259 41.073 40.800 0.024 0.000 0.978 127 D HN -0.101 nan 8.370 nan 0.000 0.488 128 R N -0.225 120.186 120.500 -0.148 0.000 2.081 128 R HA -0.077 4.264 4.340 0.001 0.000 0.235 128 R C 2.111 178.401 176.300 -0.017 0.000 1.131 128 R CA 1.181 57.177 56.100 -0.174 0.000 0.960 128 R CB -0.413 29.546 30.300 -0.570 0.000 0.856 128 R HN 0.071 nan 8.270 nan 0.000 0.436 129 V N 0.863 120.728 119.914 -0.082 0.000 2.392 129 V HA -0.256 3.864 4.120 0.001 0.000 0.249 129 V C 2.155 178.147 176.094 -0.171 0.000 1.059 129 V CA 1.736 63.947 62.300 -0.147 0.000 1.051 129 V CB -0.457 31.148 31.823 -0.364 0.000 0.658 129 V HN 0.301 nan 8.190 nan 0.000 0.455 130 L N -0.971 120.070 121.223 -0.304 0.000 2.141 130 L HA -0.123 4.217 4.340 0.001 0.000 0.209 130 L C 2.268 178.911 176.870 -0.377 0.000 1.094 130 L CA 1.779 56.366 54.840 -0.422 0.000 0.763 130 L CB -0.485 41.188 42.059 -0.644 0.000 0.908 130 L HN 0.458 nan 8.230 nan 0.000 0.437 131 H N -3.419 115.635 119.070 -0.027 0.000 2.695 131 H HA 0.112 4.668 4.556 0.001 0.000 0.267 131 H C 0.242 175.566 175.328 -0.006 0.000 0.973 131 H CA -0.157 55.878 56.048 -0.022 0.000 1.223 131 H CB 0.623 30.363 29.762 -0.036 0.000 1.442 131 H HN 0.007 nan 8.280 nan 0.000 0.478 132 D N 1.047 121.508 120.400 0.101 0.000 2.485 132 D HA 0.013 4.653 4.640 0.001 0.000 0.221 132 D C 0.199 176.562 176.300 0.105 0.000 1.112 132 D CA -0.324 53.733 54.000 0.094 0.000 0.911 132 D CB 0.322 41.161 40.800 0.065 0.000 1.019 132 D HN 0.075 nan 8.370 nan 0.000 0.516 133 D N 2.621 123.063 120.400 0.070 0.000 2.218 133 D HA -0.254 4.387 4.640 0.001 0.000 0.194 133 D C 1.569 177.898 176.300 0.049 0.000 1.007 133 D CA 1.664 55.694 54.000 0.050 0.000 0.879 133 D CB 0.013 40.836 40.800 0.038 0.000 0.918 133 D HN 0.543 nan 8.370 nan 0.000 0.449 134 A N -0.793 122.072 122.820 0.075 0.000 2.081 134 A HA 0.043 4.363 4.320 0.001 0.000 0.214 134 A C 1.890 179.521 177.584 0.079 0.000 1.158 134 A CA 0.186 52.259 52.037 0.059 0.000 0.724 134 A CB -0.451 18.589 19.000 0.067 0.000 0.826 134 A HN 0.208 nan 8.150 nan 0.000 0.463 135 F N 1.054 120.991 119.950 -0.022 0.000 2.118 135 F HA 0.122 4.650 4.527 0.001 0.000 0.293 135 F C 2.485 178.273 175.800 -0.021 0.000 1.102 135 F CA 0.909 58.909 58.000 -0.000 0.000 1.247 135 F CB -0.625 38.348 39.000 -0.045 0.000 1.017 135 F HN 0.237 nan 8.300 nan 0.000 0.475 136 A N 1.018 123.810 122.820 -0.046 0.000 1.881 136 A HA -0.301 4.019 4.320 0.001 0.000 0.219 136 A C 2.418 179.926 177.584 -0.126 0.000 1.215 136 A CA 2.765 54.732 52.037 -0.117 0.000 0.648 136 A CB -1.795 17.186 19.000 -0.031 0.000 0.832 136 A HN 0.592 nan 8.150 nan 0.000 0.455 137 A N -1.279 121.489 122.820 -0.087 0.000 2.019 137 A HA -0.134 4.187 4.320 0.001 0.000 0.219 137 A C 2.085 179.566 177.584 -0.173 0.000 1.164 137 A CA 2.201 54.182 52.037 -0.094 0.000 0.644 137 A CB -0.334 18.628 19.000 -0.063 0.000 0.805 137 A HN 0.613 nan 8.150 nan 0.000 0.449 138 K N -2.395 117.829 120.400 -0.293 0.000 2.141 138 K HA 0.065 4.385 4.320 0.001 0.000 0.202 138 K C 0.796 176.969 176.600 -0.710 0.000 1.045 138 K CA 0.987 56.951 56.287 -0.539 0.000 0.971 138 K CB 0.019 32.091 32.500 -0.714 0.000 0.795 138 K HN 0.486 nan 8.250 nan 0.000 0.459 139 Y N -1.758 118.355 120.300 -0.312 0.000 2.500 139 Y HA 0.338 4.889 4.550 0.001 0.000 0.246 139 Y C 1.488 177.316 175.900 -0.120 0.000 1.146 139 Y CA -0.164 57.793 58.100 -0.238 0.000 1.230 139 Y CB 1.098 39.307 38.460 -0.418 0.000 1.214 139 Y HN 0.111 nan 8.280 nan 0.000 0.526 140 G N -0.781 107.981 108.800 -0.064 0.000 3.042 140 G HA2 -0.039 3.922 3.960 0.001 0.000 0.212 140 G HA3 -0.039 3.922 3.960 0.001 0.000 0.212 140 G C -0.446 174.505 174.900 0.086 0.000 1.166 140 G CA 0.144 45.250 45.100 0.009 0.000 0.767 140 G HN 0.135 nan 8.290 nan 0.000 0.546 141 D N 0.125 120.555 120.400 0.050 0.000 2.381 141 D HA 0.329 4.970 4.640 0.001 0.000 0.235 141 D C 1.405 177.737 176.300 0.053 0.000 1.068 141 D CA -0.628 53.400 54.000 0.047 0.000 0.832 141 D CB 1.453 42.244 40.800 -0.015 0.000 1.101 141 D HN -0.050 nan 8.370 nan 0.000 0.515 142 L N 3.213 124.477 121.223 0.069 0.000 2.156 142 L HA 0.190 4.531 4.340 0.001 0.000 0.208 142 L C 1.960 178.799 176.870 -0.053 0.000 1.095 142 L CA 0.835 55.700 54.840 0.041 0.000 0.770 142 L CB -0.684 41.404 42.059 0.048 0.000 0.914 142 L HN 0.767 nan 8.230 nan 0.000 0.439 143 G N 0.235 108.974 108.800 -0.101 0.000 2.972 143 G HA2 -0.292 3.668 3.960 0.001 0.000 0.265 143 G HA3 -0.292 3.668 3.960 0.001 0.000 0.265 143 G C 0.031 174.816 174.900 -0.192 0.000 1.506 143 G CA -0.181 44.840 45.100 -0.131 0.000 1.016 143 G HN 0.071 nan 8.290 nan 0.000 0.563 144 L N 2.335 123.429 121.223 -0.214 0.000 2.454 144 L HA 0.509 4.850 4.340 0.001 0.000 0.284 144 L C 0.514 177.164 176.870 -0.367 0.000 1.139 144 L CA -0.357 54.313 54.840 -0.283 0.000 0.911 144 L CB -0.018 41.872 42.059 -0.283 0.000 1.262 144 L HN 0.690 nan 8.230 nan 0.000 0.453 145 V N -1.147 118.496 119.914 -0.452 0.000 3.206 145 V HA 0.315 4.436 4.120 0.001 0.000 0.305 145 V C 0.476 176.136 176.094 -0.723 0.000 1.257 145 V CA -0.955 60.953 62.300 -0.653 0.000 1.057 145 V CB 1.268 32.672 31.823 -0.699 0.000 1.075 145 V HN 0.313 nan 8.190 nan 0.000 0.443 146 Y N 2.054 121.860 120.300 -0.823 0.000 2.114 146 Y HA -0.090 4.460 4.550 0.001 0.000 0.282 146 Y C 2.639 177.883 175.900 -1.093 0.000 1.165 146 Y CA 2.810 60.194 58.100 -1.194 0.000 1.148 146 Y CB -1.108 36.070 38.460 -2.137 0.000 0.972 146 Y HN 0.889 nan 8.280 nan 0.000 0.504 147 G N -0.819 107.487 108.800 -0.823 0.000 2.503 147 G HA2 -0.339 3.622 3.960 0.001 0.000 0.221 147 G HA3 -0.339 3.622 3.960 0.001 0.000 0.221 147 G C 1.814 176.526 174.900 -0.313 0.000 1.131 147 G CA 1.816 46.595 45.100 -0.534 0.000 0.756 147 G HN 0.521 nan 8.290 nan 0.000 0.572 148 S N -0.523 114.988 115.700 -0.316 0.000 2.470 148 S HA 0.045 4.516 4.470 0.001 0.000 0.222 148 S C 2.118 176.682 174.600 -0.060 0.000 1.024 148 S CA 0.917 59.010 58.200 -0.179 0.000 0.931 148 S CB -0.151 62.942 63.200 -0.178 0.000 0.791 148 S HN 0.493 nan 8.310 nan 0.000 0.513 149 Q N 0.145 119.905 119.800 -0.067 0.000 2.124 149 Q HA -0.044 4.296 4.340 0.001 0.000 0.202 149 Q C 1.591 177.873 176.000 0.471 0.000 0.977 149 Q CA 1.725 57.648 55.803 0.200 0.000 0.850 149 Q CB -0.230 28.617 28.738 0.181 0.000 0.901 149 Q HN 0.656 nan 8.270 nan 0.000 0.429 150 W N 0.370 121.755 121.300 0.141 0.000 2.453 150 W HA 0.047 4.708 4.660 0.001 0.000 0.289 150 W C 1.365 177.940 176.519 0.092 0.000 1.215 150 W CA 0.606 58.045 57.345 0.157 0.000 1.297 150 W CB -0.004 29.561 29.460 0.175 0.000 1.113 150 W HN 0.085 nan 8.180 nan 0.000 0.551 151 R N -0.697 119.946 120.500 0.239 0.000 2.565 151 R HA 0.478 4.818 4.340 0.001 0.000 0.347 151 R C 0.193 176.490 176.300 -0.005 0.000 1.010 151 R CA 0.403 56.543 56.100 0.066 0.000 1.126 151 R CB 0.674 30.942 30.300 -0.053 0.000 1.331 151 R HN -0.086 nan 8.270 nan 0.000 0.552 152 A N 0.758 123.592 122.820 0.023 0.000 3.192 152 A HA 0.046 4.367 4.320 0.001 0.000 0.225 152 A C -1.429 176.078 177.584 -0.128 0.000 1.208 152 A CA -0.675 51.303 52.037 -0.098 0.000 1.176 152 A CB -0.172 18.734 19.000 -0.158 0.000 1.318 152 A HN 0.372 nan 8.150 nan 0.000 0.804 153 W N 2.536 123.735 121.300 -0.168 0.000 2.311 153 W HA 0.476 5.136 4.660 0.001 0.000 0.310 153 W C -0.850 175.567 176.519 -0.170 0.000 1.274 153 W CA 0.233 57.519 57.345 -0.097 0.000 1.215 153 W CB 0.181 29.631 29.460 -0.017 0.000 1.227 153 W HN 0.584 nan 8.180 nan 0.000 0.523 154 H N 3.361 122.324 119.070 -0.177 0.000 2.899 154 H HA 0.095 4.651 4.556 0.001 0.000 0.303 154 H C 1.047 176.410 175.328 0.060 0.000 1.042 154 H CA 0.867 56.874 56.048 -0.067 0.000 1.479 154 H CB 0.834 30.500 29.762 -0.159 0.000 1.493 154 H HN 0.248 nan 8.280 nan 0.000 0.534 155 T N -0.428 114.245 114.554 0.198 0.000 2.770 155 T HA 0.134 4.485 4.350 0.001 0.000 0.281 155 T C 1.497 176.273 174.700 0.127 0.000 0.981 155 T CA -0.197 62.015 62.100 0.187 0.000 0.955 155 T CB 1.078 70.023 68.868 0.129 0.000 1.060 155 T HN 0.600 nan 8.240 nan 0.000 0.531 156 S N -0.055 115.705 115.700 0.101 0.000 2.412 156 S HA 0.052 4.523 4.470 0.001 0.000 0.223 156 S C 1.621 176.251 174.600 0.049 0.000 1.048 156 S CA -0.379 57.860 58.200 0.065 0.000 0.954 156 S CB -0.432 62.803 63.200 0.059 0.000 0.840 156 S HN 0.633 nan 8.310 nan 0.000 0.503 157 K N 1.715 122.144 120.400 0.048 0.000 2.588 157 K HA -0.048 4.273 4.320 0.001 0.000 0.196 157 K C 1.435 178.058 176.600 0.039 0.000 1.044 157 K CA 0.764 57.073 56.287 0.037 0.000 0.934 157 K CB -1.252 31.269 32.500 0.034 0.000 0.773 157 K HN 0.750 nan 8.250 nan 0.000 0.489 158 G N 1.790 110.622 108.800 0.053 0.000 2.168 158 G HA2 -0.300 3.661 3.960 0.001 0.000 0.263 158 G HA3 -0.300 3.661 3.960 0.001 0.000 0.263 158 G C 0.224 175.161 174.900 0.062 0.000 0.977 158 G CA 0.657 45.793 45.100 0.060 0.000 0.659 158 G HN 0.428 nan 8.290 nan 0.000 0.533 159 D N -0.578 119.852 120.400 0.050 0.000 2.376 159 D HA 0.643 5.283 4.640 0.001 0.000 0.281 159 D C 0.404 176.704 176.300 0.000 0.000 1.215 159 D CA 0.749 54.766 54.000 0.027 0.000 1.062 159 D CB 0.767 41.577 40.800 0.018 0.000 1.124 159 D HN 0.040 nan 8.370 nan 0.000 0.550 160 T N 0.203 114.732 114.554 -0.041 0.000 3.293 160 T HA 0.432 4.783 4.350 0.001 0.000 0.320 160 T C -0.706 173.967 174.700 -0.045 0.000 0.995 160 T CA -0.479 61.547 62.100 -0.123 0.000 1.041 160 T CB 0.234 68.959 68.868 -0.238 0.000 1.058 160 T HN 0.161 nan 8.240 nan 0.000 0.453 161 I N 3.193 123.776 120.570 0.022 0.000 2.385 161 I HA 0.331 4.502 4.170 0.001 0.000 0.294 161 I C 0.033 176.175 176.117 0.042 0.000 0.988 161 I CA -0.608 60.713 61.300 0.035 0.000 1.265 161 I CB 1.400 39.429 38.000 0.049 0.000 1.388 161 I HN 0.503 nan 8.210 nan 0.000 0.480 162 D N 5.866 126.275 120.400 0.015 0.000 2.564 162 D HA 0.126 4.767 4.640 0.001 0.000 0.226 162 D C 0.959 177.284 176.300 0.042 0.000 1.149 162 D CA -0.112 53.901 54.000 0.022 0.000 0.994 162 D CB 0.610 41.403 40.800 -0.011 0.000 1.029 162 D HN 0.467 nan 8.370 nan 0.000 0.517 163 Q N 1.627 121.458 119.800 0.052 0.000 2.045 163 Q HA -0.175 4.166 4.340 0.001 0.000 0.206 163 Q C 1.963 177.987 176.000 0.041 0.000 0.991 163 Q CA 0.961 56.766 55.803 0.002 0.000 0.851 163 Q CB 0.180 28.893 28.738 -0.042 0.000 0.911 163 Q HN 0.520 nan 8.270 nan 0.000 0.418 164 L N 0.261 121.549 121.223 0.108 0.000 1.989 164 L HA -0.171 4.169 4.340 0.001 0.000 0.211 164 L C 2.280 179.279 176.870 0.215 0.000 1.071 164 L CA 1.722 56.659 54.840 0.163 0.000 0.749 164 L CB -0.797 41.420 42.059 0.262 0.000 0.890 164 L HN 0.377 nan 8.230 nan 0.000 0.431 165 G N -0.944 108.024 108.800 0.281 0.000 2.408 165 G HA2 -0.264 3.697 3.960 0.001 0.000 0.217 165 G HA3 -0.264 3.697 3.960 0.001 0.000 0.217 165 G C 1.050 176.026 174.900 0.125 0.000 1.150 165 G CA 0.790 46.081 45.100 0.318 0.000 0.776 165 G HN 0.384 nan 8.290 nan 0.000 0.542 166 D N 0.479 120.922 120.400 0.072 0.000 2.104 166 D HA -0.115 4.526 4.640 0.001 0.000 0.194 166 D C 2.729 179.030 176.300 0.001 0.000 0.994 166 D CA 0.841 54.854 54.000 0.023 0.000 0.830 166 D CB -0.632 40.166 40.800 -0.003 0.000 0.959 166 D HN 0.205 nan 8.370 nan 0.000 0.452 167 V N 1.231 121.143 119.914 -0.003 0.000 2.343 167 V HA -0.212 3.909 4.120 0.001 0.000 0.247 167 V C 2.512 178.555 176.094 -0.085 0.000 1.051 167 V CA 1.104 63.387 62.300 -0.029 0.000 1.036 167 V CB -0.357 31.468 31.823 0.003 0.000 0.654 167 V HN 0.220 nan 8.190 nan 0.000 0.451 168 I N 0.806 121.322 120.570 -0.089 0.000 2.361 168 I HA -0.255 3.916 4.170 0.001 0.000 0.251 168 I C 2.564 178.612 176.117 -0.116 0.000 1.133 168 I CA 1.960 63.162 61.300 -0.162 0.000 1.413 168 I CB -0.338 37.569 38.000 -0.155 0.000 1.073 168 I HN 0.555 nan 8.210 nan 0.000 0.424 169 E N 0.389 120.557 120.200 -0.055 0.000 2.216 169 E HA -0.190 4.161 4.350 0.001 0.000 0.192 169 E C 2.041 178.628 176.600 -0.022 0.000 0.988 169 E CA 0.568 56.944 56.400 -0.040 0.000 0.834 169 E CB -0.275 29.419 29.700 -0.010 0.000 0.772 169 E HN 0.326 nan 8.360 nan 0.000 0.479 170 Q N 0.589 120.384 119.800 -0.008 0.000 2.124 170 Q HA -0.084 4.257 4.340 0.001 0.000 0.202 170 Q C 2.304 178.299 176.000 -0.009 0.000 0.977 170 Q CA 1.336 57.158 55.803 0.032 0.000 0.850 170 Q CB -0.166 28.568 28.738 -0.007 0.000 0.901 170 Q HN 0.500 nan 8.270 nan 0.000 0.429 171 I N 0.629 121.143 120.570 -0.093 0.000 2.394 171 I HA -0.264 3.906 4.170 0.001 0.000 0.251 171 I C 2.082 178.107 176.117 -0.153 0.000 1.136 171 I CA 1.081 62.295 61.300 -0.143 0.000 1.425 171 I CB -0.111 37.752 38.000 -0.229 0.000 1.079 171 I HN 0.144 nan 8.210 nan 0.000 0.425 172 K N 0.234 120.552 120.400 -0.135 0.000 2.076 172 K HA -0.066 4.254 4.320 0.001 0.000 0.204 172 K C 2.150 178.650 176.600 -0.167 0.000 1.051 172 K CA 1.883 58.082 56.287 -0.147 0.000 0.949 172 K CB -0.331 32.094 32.500 -0.125 0.000 0.726 172 K HN 0.416 nan 8.250 nan 0.000 0.443 173 T N -1.656 112.808 114.554 -0.150 0.000 3.009 173 T HA -0.024 4.327 4.350 0.001 0.000 0.258 173 T C 0.834 175.249 174.700 -0.475 0.000 1.063 173 T CA 0.400 62.325 62.100 -0.292 0.000 1.139 173 T CB -0.040 68.693 68.868 -0.226 0.000 0.890 173 T HN 0.156 nan 8.240 nan 0.000 0.471 174 H N 1.440 120.437 119.070 -0.120 0.000 2.429 174 H HA 0.267 4.824 4.556 0.001 0.000 0.231 174 H C -2.203 173.020 175.328 -0.176 0.000 1.416 174 H CA -1.545 54.431 56.048 -0.120 0.000 1.443 174 H CB 1.480 31.203 29.762 -0.066 0.000 1.591 174 H HN 0.280 nan 8.280 nan 0.000 0.507 175 P HA -0.148 nan 4.420 nan 0.000 0.225 175 P C 0.654 177.738 177.300 -0.360 0.000 1.148 175 P CA 1.063 63.947 63.100 -0.360 0.000 0.779 175 P CB 0.036 31.383 31.700 -0.589 0.000 0.780 176 Y N -0.465 119.804 120.300 -0.052 0.000 2.470 176 Y HA 0.160 4.710 4.550 0.001 0.000 0.284 176 Y C 1.514 177.376 175.900 -0.063 0.000 1.188 176 Y CA -0.611 57.433 58.100 -0.094 0.000 1.269 176 Y CB 0.129 38.545 38.460 -0.074 0.000 1.094 176 Y HN -0.096 nan 8.280 nan 0.000 0.518 177 S N 1.056 116.800 115.700 0.073 0.000 2.549 177 S HA 0.058 4.528 4.470 0.001 0.000 0.286 177 S C 1.093 175.727 174.600 0.058 0.000 1.314 177 S CA -0.321 57.908 58.200 0.049 0.000 1.062 177 S CB 0.497 63.706 63.200 0.015 0.000 0.865 177 S HN 0.458 nan 8.310 nan 0.000 0.498 178 R N 2.964 123.498 120.500 0.056 0.000 2.426 178 R HA 0.216 4.557 4.340 0.001 0.000 0.263 178 R C 0.920 177.249 176.300 0.049 0.000 0.961 178 R CA 0.107 56.254 56.100 0.078 0.000 1.086 178 R CB 0.203 30.545 30.300 0.070 0.000 1.186 178 R HN 0.545 nan 8.270 nan 0.000 0.537 179 R N 0.128 120.645 120.500 0.028 0.000 2.508 179 R HA 0.216 4.557 4.340 0.001 0.000 0.300 179 R C -0.219 176.084 176.300 0.005 0.000 0.970 179 R CA -0.163 55.937 56.100 -0.001 0.000 1.102 179 R CB 0.619 30.900 30.300 -0.032 0.000 1.246 179 R HN 0.008 nan 8.270 nan 0.000 0.539 180 L N 2.288 123.544 121.223 0.054 0.000 2.400 180 L HA 0.225 4.566 4.340 0.001 0.000 0.262 180 L C -0.270 176.661 176.870 0.101 0.000 1.309 180 L CA 0.617 55.518 54.840 0.102 0.000 1.186 180 L CB -0.332 41.844 42.059 0.195 0.000 1.375 180 L HN 0.040 nan 8.230 nan 0.000 0.433 181 I N 1.835 122.395 120.570 -0.016 0.000 2.498 181 I HA 0.426 4.597 4.170 0.001 0.000 0.290 181 I C -0.587 175.387 176.117 -0.237 0.000 1.032 181 I CA -0.737 60.484 61.300 -0.131 0.000 1.073 181 I CB 2.596 40.527 38.000 -0.115 0.000 1.251 181 I HN -0.014 nan 8.210 nan 0.000 0.426 182 V N 4.581 124.210 119.914 -0.476 0.000 2.487 182 V HA 0.429 4.550 4.120 0.001 0.000 0.298 182 V C -0.136 175.698 176.094 -0.433 0.000 1.028 182 V CA -0.485 61.493 62.300 -0.536 0.000 0.860 182 V CB 1.850 33.149 31.823 -0.874 0.000 0.991 182 V HN 0.778 nan 8.190 nan 0.000 0.427 183 S N 3.270 118.865 115.700 -0.176 0.000 2.503 183 S HA 0.741 5.212 4.470 0.001 0.000 0.301 183 S C 0.550 175.373 174.600 0.373 0.000 1.087 183 S CA 0.161 58.391 58.200 0.050 0.000 1.042 183 S CB 1.933 65.129 63.200 -0.007 0.000 1.043 183 S HN 1.027 nan 8.310 nan 0.000 0.489 184 A N 4.244 127.403 122.820 0.566 0.000 2.387 184 A HA 0.288 4.609 4.320 0.001 0.000 0.234 184 A C 0.055 178.016 177.584 0.628 0.000 1.253 184 A CA -0.513 51.933 52.037 0.681 0.000 0.894 184 A CB 0.021 19.481 19.000 0.767 0.000 0.963 184 A HN 0.823 nan 8.150 nan 0.000 0.508 185 W N 1.824 123.384 121.300 0.434 0.000 2.298 185 W HA 0.343 5.004 4.660 0.001 0.000 0.327 185 W C -1.131 175.628 176.519 0.400 0.000 0.988 185 W CA -0.838 56.695 57.345 0.314 0.000 1.448 185 W CB 0.536 30.131 29.460 0.224 0.000 1.243 185 W HN 0.144 nan 8.180 nan 0.000 0.388 186 N N 6.878 125.563 118.700 -0.024 0.000 2.420 186 N HA 0.176 4.917 4.740 0.001 0.000 0.249 186 N C -1.695 173.660 175.510 -0.258 0.000 1.033 186 N CA -1.719 51.280 53.050 -0.085 0.000 0.944 186 N CB 1.767 39.962 38.487 -0.486 0.000 1.113 186 N HN 0.154 nan 8.380 nan 0.000 0.502 187 P HA -0.086 nan 4.420 nan 0.000 0.226 187 P C 0.756 178.007 177.300 -0.082 0.000 1.153 187 P CA 0.958 64.028 63.100 -0.049 0.000 0.777 187 P CB 0.261 32.047 31.700 0.142 0.000 0.794 188 E N -0.417 119.733 120.200 -0.084 0.000 2.285 188 E HA -0.117 4.233 4.350 0.001 0.000 0.194 188 E C 0.811 177.320 176.600 -0.152 0.000 0.997 188 E CA 0.768 57.112 56.400 -0.092 0.000 0.845 188 E CB -0.627 29.033 29.700 -0.066 0.000 0.782 188 E HN 0.134 nan 8.360 nan 0.000 0.491 189 D N 0.830 121.091 120.400 -0.233 0.000 2.327 189 D HA -0.008 4.632 4.640 0.001 0.000 0.205 189 D C 2.028 178.159 176.300 -0.282 0.000 0.989 189 D CA 0.258 54.102 54.000 -0.261 0.000 0.873 189 D CB 0.316 40.918 40.800 -0.329 0.000 0.955 189 D HN 0.062 nan 8.370 nan 0.000 0.515 190 V N 2.319 122.019 119.914 -0.358 0.000 2.407 190 V HA -0.126 3.994 4.120 0.001 0.000 0.248 190 V C -0.783 175.163 176.094 -0.246 0.000 1.055 190 V CA 1.608 63.629 62.300 -0.465 0.000 1.049 190 V CB -0.985 30.351 31.823 -0.812 0.000 0.662 190 V HN 0.184 nan 8.190 nan 0.000 0.455 191 P HA -0.011 nan 4.420 nan 0.000 0.241 191 P C 0.696 177.961 177.300 -0.058 0.000 1.191 191 P CA 1.203 64.263 63.100 -0.066 0.000 0.771 191 P CB -0.276 31.405 31.700 -0.031 0.000 0.929 192 T N -3.373 111.128 114.554 -0.088 0.000 3.416 192 T HA 0.567 4.918 4.350 0.001 0.000 0.245 192 T C -0.118 174.536 174.700 -0.076 0.000 1.081 192 T CA -0.472 61.593 62.100 -0.059 0.000 1.190 192 T CB -0.745 68.086 68.868 -0.060 0.000 1.068 192 T HN -0.163 nan 8.240 nan 0.000 0.580 193 M N 0.746 120.296 119.600 -0.082 0.000 2.530 193 M HA 0.682 5.163 4.480 0.001 0.000 0.307 193 M C 1.211 177.488 176.300 -0.039 0.000 1.161 193 M CA -1.049 54.190 55.300 -0.102 0.000 0.903 193 M CB 2.221 34.709 32.600 -0.187 0.000 1.711 193 M HN 0.237 nan 8.290 nan 0.000 0.451 194 A N 2.029 124.839 122.820 -0.017 0.000 1.968 194 A HA 0.155 4.475 4.320 0.001 0.000 0.217 194 A C 0.436 178.021 177.584 0.002 0.000 1.169 194 A CA 1.155 53.251 52.037 0.100 0.000 0.638 194 A CB 0.159 19.333 19.000 0.289 0.000 0.812 194 A HN 0.573 nan 8.150 nan 0.000 0.446 195 L N 0.424 121.513 121.223 -0.224 0.000 2.485 195 L HA 0.463 4.804 4.340 0.001 0.000 0.260 195 L C -2.955 173.816 176.870 -0.165 0.000 0.998 195 L CA -2.013 52.696 54.840 -0.219 0.000 0.883 195 L CB 1.728 43.512 42.059 -0.457 0.000 1.196 195 L HN -0.135 nan 8.230 nan 0.000 0.443 196 P HA 0.181 nan 4.420 nan 0.000 0.267 196 P C -2.489 174.869 177.300 0.096 0.000 1.205 196 P CA -0.737 62.298 63.100 -0.107 0.000 0.765 196 P CB -0.139 31.521 31.700 -0.066 0.000 0.828 197 P HA -0.065 nan 4.420 nan 0.000 0.266 197 P C 0.258 177.800 177.300 0.404 0.000 1.195 197 P CA 0.162 63.399 63.100 0.228 0.000 0.768 197 P CB 0.591 32.433 31.700 0.235 0.000 0.838 198 C N 1.678 121.135 119.300 0.263 0.000 2.457 198 C HA -0.051 4.410 4.460 0.001 0.000 0.278 198 C C 1.251 176.303 174.990 0.103 0.000 1.309 198 C CA 0.667 59.756 59.018 0.119 0.000 1.735 198 C CB -1.743 25.945 27.740 -0.087 0.000 1.992 198 C HN 0.635 nan 8.230 nan 0.000 0.493 199 H N 0.318 119.682 119.070 0.491 0.000 2.908 199 H HA 0.175 4.732 4.556 0.001 0.000 0.269 199 H C 1.111 176.731 175.328 0.485 0.000 1.303 199 H CA -0.221 56.036 56.048 0.348 0.000 1.341 199 H CB 0.509 30.380 29.762 0.183 0.000 1.519 199 H HN 0.139 nan 8.280 nan 0.000 0.505 200 T N 2.697 117.549 114.554 0.497 0.000 2.770 200 T HA -0.018 4.332 4.350 0.001 0.000 0.263 200 T C 0.267 175.215 174.700 0.413 0.000 1.039 200 T CA 0.903 63.285 62.100 0.470 0.000 1.142 200 T CB 0.030 69.080 68.868 0.303 0.000 0.868 200 T HN 0.409 nan 8.240 nan 0.000 0.435 201 L N -1.278 120.144 121.223 0.332 0.000 2.775 201 L HA 0.671 5.012 4.340 0.001 0.000 0.263 201 L C -1.691 175.277 176.870 0.162 0.000 1.017 201 L CA -1.876 53.065 54.840 0.167 0.000 0.891 201 L CB 1.054 43.127 42.059 0.024 0.000 1.482 201 L HN 0.245 nan 8.230 nan 0.000 0.410 202 Y N -1.513 118.765 120.300 -0.036 0.000 2.615 202 Y HA 0.863 5.414 4.550 0.001 0.000 0.341 202 Y C -0.878 174.901 175.900 -0.201 0.000 1.089 202 Y CA -0.917 57.093 58.100 -0.151 0.000 1.049 202 Y CB 1.743 40.065 38.460 -0.230 0.000 1.296 202 Y HN 0.923 nan 8.280 nan 0.000 0.470 203 Q N 1.543 121.281 119.800 -0.104 0.000 2.323 203 Q HA 0.529 4.869 4.340 0.001 0.000 0.271 203 Q C -2.093 173.838 176.000 -0.115 0.000 1.048 203 Q CA -0.661 55.089 55.803 -0.089 0.000 0.792 203 Q CB 1.703 30.432 28.738 -0.016 0.000 1.280 203 Q HN 0.703 nan 8.270 nan 0.000 0.441 204 F N 2.145 122.170 119.950 0.124 0.000 2.380 204 F HA 0.559 5.086 4.527 0.001 0.000 0.321 204 F C -0.415 175.505 175.800 0.200 0.000 1.103 204 F CA -0.314 57.774 58.000 0.148 0.000 1.067 204 F CB 1.004 40.064 39.000 0.100 0.000 1.265 204 F HN 0.525 nan 8.300 nan 0.000 0.517 205 Y N -0.006 120.451 120.300 0.260 0.000 2.521 205 Y HA 0.634 5.184 4.550 0.001 0.000 0.332 205 Y C -2.079 173.905 175.900 0.140 0.000 1.121 205 Y CA -0.970 57.225 58.100 0.159 0.000 1.037 205 Y CB 1.461 39.988 38.460 0.113 0.000 1.330 205 Y HN 0.364 nan 8.280 nan 0.000 0.452 206 V N 4.934 124.729 119.914 -0.199 0.000 2.709 206 V HA 0.584 4.705 4.120 0.001 0.000 0.308 206 V C -1.219 174.743 176.094 -0.220 0.000 1.062 206 V CA -0.722 61.507 62.300 -0.118 0.000 0.901 206 V CB 2.032 33.760 31.823 -0.158 0.000 1.003 206 V HN 0.799 nan 8.190 nan 0.000 0.425 207 N N 1.535 120.247 118.700 0.020 0.000 2.504 207 N HA 0.354 5.095 4.740 0.001 0.000 0.268 207 N C -0.893 174.693 175.510 0.128 0.000 1.184 207 N CA -0.402 52.715 53.050 0.112 0.000 0.875 207 N CB 1.749 40.312 38.487 0.128 0.000 1.630 207 N HN 0.622 nan 8.380 nan 0.000 0.486 208 D N 2.199 122.675 120.400 0.127 0.000 2.733 208 D HA -0.183 4.458 4.640 0.001 0.000 0.232 208 D C 0.639 176.980 176.300 0.068 0.000 1.161 208 D CA 1.868 55.922 54.000 0.090 0.000 0.653 208 D CB -1.457 39.388 40.800 0.075 0.000 1.052 208 D HN 1.119 nan 8.370 nan 0.000 0.424 209 G N -0.416 108.418 108.800 0.055 0.000 2.198 209 G HA2 -0.350 3.610 3.960 0.001 0.000 0.260 209 G HA3 -0.350 3.610 3.960 0.001 0.000 0.260 209 G C 0.091 175.005 174.900 0.025 0.000 1.025 209 G CA 0.725 45.834 45.100 0.015 0.000 0.769 209 G HN 0.486 nan 8.290 nan 0.000 0.507 210 K N -0.775 119.655 120.400 0.050 0.000 2.324 210 K HA 0.629 4.950 4.320 0.001 0.000 0.253 210 K C -0.771 175.883 176.600 0.090 0.000 0.932 210 K CA -1.116 55.211 56.287 0.067 0.000 0.799 210 K CB 2.478 35.032 32.500 0.090 0.000 1.154 210 K HN 0.093 nan 8.250 nan 0.000 0.425 211 L N 1.551 122.825 121.223 0.085 0.000 2.275 211 L HA 0.347 4.687 4.340 0.001 0.000 0.288 211 L C -0.669 176.314 176.870 0.188 0.000 1.046 211 L CA 0.350 55.269 54.840 0.131 0.000 0.805 211 L CB 1.540 43.650 42.059 0.086 0.000 1.193 211 L HN 0.523 nan 8.230 nan 0.000 0.426 212 S N 4.809 120.670 115.700 0.270 0.000 2.648 212 S HA 0.757 5.228 4.470 0.001 0.000 0.305 212 S C -1.178 173.577 174.600 0.259 0.000 1.094 212 S CA -0.632 57.709 58.200 0.236 0.000 0.983 212 S CB 1.790 65.105 63.200 0.192 0.000 1.101 212 S HN 0.691 nan 8.310 nan 0.000 0.514 213 L N 1.840 123.167 121.223 0.174 0.000 2.422 213 L HA 0.582 4.922 4.340 0.001 0.000 0.264 213 L C -1.334 175.555 176.870 0.032 0.000 0.984 213 L CA -0.398 54.476 54.840 0.056 0.000 0.819 213 L CB 1.981 44.046 42.059 0.010 0.000 1.330 213 L HN 0.701 nan 8.230 nan 0.000 0.410 214 Q N 4.460 124.229 119.800 -0.050 0.000 2.340 214 Q HA 0.494 4.835 4.340 0.001 0.000 0.268 214 Q C -2.049 173.909 176.000 -0.070 0.000 1.031 214 Q CA -0.660 55.078 55.803 -0.108 0.000 0.804 214 Q CB 2.401 31.078 28.738 -0.102 0.000 1.286 214 Q HN 0.737 nan 8.270 nan 0.000 0.448 215 L N 5.123 126.255 121.223 -0.151 0.000 2.313 215 L HA 0.446 4.787 4.340 0.001 0.000 0.283 215 L C -1.671 175.138 176.870 -0.102 0.000 1.013 215 L CA -0.831 53.918 54.840 -0.152 0.000 0.816 215 L CB 1.116 42.928 42.059 -0.412 0.000 1.236 215 L HN 0.833 nan 8.230 nan 0.000 0.419 216 Y N 5.007 125.255 120.300 -0.085 0.000 2.434 216 Y HA 0.268 4.818 4.550 0.001 0.000 0.341 216 Y C -0.126 175.785 175.900 0.018 0.000 0.965 216 Y CA -0.207 57.860 58.100 -0.056 0.000 1.205 216 Y CB 0.904 39.339 38.460 -0.042 0.000 1.121 216 Y HN 0.596 nan 8.280 nan 0.000 0.507 217 Q N 6.590 126.211 119.800 -0.298 0.000 2.325 217 Q HA 0.260 4.601 4.340 0.001 0.000 0.262 217 Q C 0.758 176.686 176.000 -0.120 0.000 0.968 217 Q CA -0.770 55.030 55.803 -0.005 0.000 0.877 217 Q CB 0.988 29.834 28.738 0.179 0.000 1.253 217 Q HN 0.966 nan 8.270 nan 0.000 0.448 218 R N 1.547 122.102 120.500 0.091 0.000 2.189 218 R HA 0.089 4.429 4.340 0.001 0.000 0.218 218 R C 0.135 176.559 176.300 0.207 0.000 1.074 218 R CA 0.771 56.963 56.100 0.154 0.000 0.991 218 R CB 0.320 30.749 30.300 0.214 0.000 0.883 218 R HN 0.326 nan 8.270 nan 0.000 0.457 219 S N -0.631 115.218 115.700 0.249 0.000 2.548 219 S HA 0.633 5.104 4.470 0.001 0.000 0.278 219 S C -1.854 172.949 174.600 0.339 0.000 1.150 219 S CA -0.276 58.112 58.200 0.312 0.000 0.907 219 S CB 1.839 65.214 63.200 0.293 0.000 1.108 219 S HN 0.446 nan 8.310 nan 0.000 0.459 220 A N 2.984 125.984 122.820 0.301 0.000 2.459 220 A HA 0.620 4.940 4.320 0.001 0.000 0.296 220 A C -1.528 175.831 177.584 -0.375 0.000 1.039 220 A CA -0.573 51.544 52.037 0.133 0.000 0.698 220 A CB 1.651 20.841 19.000 0.316 0.000 1.261 220 A HN 0.732 nan 8.150 nan 0.000 0.405 221 D N 3.055 123.340 120.400 -0.192 0.000 2.428 221 D HA 0.330 4.970 4.640 0.001 0.000 0.221 221 D C 0.857 177.166 176.300 0.015 0.000 1.123 221 D CA -0.273 53.603 54.000 -0.206 0.000 0.869 221 D CB 0.596 41.504 40.800 0.179 0.000 1.032 221 D HN 0.409 nan 8.370 nan 0.000 0.506 222 I N 3.459 123.995 120.570 -0.057 0.000 2.264 222 I HA -0.221 3.950 4.170 0.001 0.000 0.248 222 I C 1.924 178.218 176.117 0.295 0.000 1.111 222 I CA 1.045 62.377 61.300 0.053 0.000 1.382 222 I CB -0.190 37.751 38.000 -0.098 0.000 1.060 222 I HN 0.425 nan 8.210 nan 0.000 0.418 223 F N 0.438 120.500 119.950 0.188 0.000 2.123 223 F HA -0.036 4.491 4.527 0.001 0.000 0.289 223 F C 2.122 178.020 175.800 0.163 0.000 1.099 223 F CA 1.365 59.476 58.000 0.185 0.000 1.234 223 F CB 0.065 39.122 39.000 0.096 0.000 1.034 223 F HN -0.200 nan 8.300 nan 0.000 0.479 224 L N -0.499 120.691 121.223 -0.054 0.000 2.249 224 L HA 0.139 4.479 4.340 0.001 0.000 0.207 224 L C 2.486 179.450 176.870 0.157 0.000 1.090 224 L CA 1.017 55.798 54.840 -0.098 0.000 0.802 224 L CB -0.909 41.186 42.059 0.060 0.000 0.947 224 L HN 0.336 nan 8.230 nan 0.000 0.453 225 G N -0.770 108.166 108.800 0.226 0.000 2.497 225 G HA2 -0.063 3.898 3.960 0.001 0.000 0.210 225 G HA3 -0.063 3.898 3.960 0.001 0.000 0.210 225 G C 1.494 176.617 174.900 0.373 0.000 1.177 225 G CA 0.389 45.671 45.100 0.303 0.000 0.822 225 G HN 0.033 nan 8.290 nan 0.000 0.550 226 V N 2.299 122.415 119.914 0.337 0.000 2.380 226 V HA -0.128 3.993 4.120 0.001 0.000 0.251 226 V C 0.163 176.416 176.094 0.265 0.000 1.063 226 V CA 2.222 64.761 62.300 0.399 0.000 1.055 226 V CB -1.092 30.988 31.823 0.428 0.000 0.657 226 V HN 0.253 nan 8.190 nan 0.000 0.455 227 P HA -0.160 nan 4.420 nan 0.000 0.216 227 P C 1.505 178.730 177.300 -0.125 0.000 1.150 227 P CA 1.672 64.660 63.100 -0.188 0.000 0.843 227 P CB -0.090 31.398 31.700 -0.353 0.000 0.787 228 F N -0.606 119.368 119.950 0.040 0.000 2.179 228 F HA -0.039 4.489 4.527 0.001 0.000 0.292 228 F C 2.094 177.957 175.800 0.105 0.000 1.089 228 F CA 1.329 59.371 58.000 0.070 0.000 1.295 228 F CB -1.219 37.837 39.000 0.094 0.000 1.041 228 F HN -0.105 nan 8.300 nan 0.000 0.487 229 N N 0.605 119.546 118.700 0.402 0.000 2.104 229 N HA -0.209 4.532 4.740 0.001 0.000 0.190 229 N C 1.828 177.462 175.510 0.206 0.000 1.024 229 N CA 1.493 54.742 53.050 0.332 0.000 0.853 229 N CB -0.298 38.453 38.487 0.440 0.000 1.008 229 N HN 0.191 nan 8.380 nan 0.000 0.424 230 I N 1.207 121.894 120.570 0.194 0.000 2.127 230 I HA -0.269 3.902 4.170 0.001 0.000 0.241 230 I C 2.473 178.407 176.117 -0.305 0.000 1.075 230 I CA 1.119 62.410 61.300 -0.014 0.000 1.334 230 I CB -0.353 37.614 38.000 -0.056 0.000 1.040 230 I HN 0.174 nan 8.210 nan 0.000 0.405 231 A N -0.626 122.082 122.820 -0.187 0.000 2.015 231 A HA -0.159 4.162 4.320 0.001 0.000 0.219 231 A C 2.432 180.031 177.584 0.026 0.000 1.163 231 A CA 1.867 53.827 52.037 -0.127 0.000 0.646 231 A CB -0.555 18.533 19.000 0.146 0.000 0.806 231 A HN 0.368 nan 8.150 nan 0.000 0.448 232 S N -1.338 114.348 115.700 -0.024 0.000 2.335 232 S HA -0.120 4.350 4.470 0.001 0.000 0.216 232 S C 1.800 176.147 174.600 -0.421 0.000 1.032 232 S CA 1.531 59.656 58.200 -0.124 0.000 1.000 232 S CB -0.534 62.617 63.200 -0.081 0.000 0.928 232 S HN 0.688 nan 8.310 nan 0.000 0.434 233 Y N 1.586 121.624 120.300 -0.436 0.000 2.274 233 Y HA -0.084 4.467 4.550 0.001 0.000 0.290 233 Y C 2.526 177.965 175.900 -0.767 0.000 1.145 233 Y CA 0.732 58.427 58.100 -0.675 0.000 1.203 233 Y CB -0.540 37.400 38.460 -0.866 0.000 0.984 233 Y HN 0.297 nan 8.280 nan 0.000 0.533 234 A N -0.090 122.281 122.820 -0.749 0.000 1.930 234 A HA -0.115 4.206 4.320 0.001 0.000 0.217 234 A C 2.248 179.895 177.584 0.105 0.000 1.175 234 A CA 1.035 52.805 52.037 -0.444 0.000 0.627 234 A CB -0.858 17.771 19.000 -0.619 0.000 0.815 234 A HN 0.502 nan 8.150 nan 0.000 0.443 235 L N -0.574 120.789 121.223 0.233 0.000 1.994 235 L HA -0.158 4.183 4.340 0.001 0.000 0.208 235 L C 2.544 179.475 176.870 0.102 0.000 1.071 235 L CA 1.616 56.627 54.840 0.286 0.000 0.745 235 L CB -0.341 41.831 42.059 0.188 0.000 0.892 235 L HN 0.485 nan 8.230 nan 0.000 0.431 236 L N -0.505 120.687 121.223 -0.052 0.000 2.051 236 L HA -0.313 4.028 4.340 0.001 0.000 0.214 236 L C 2.428 179.326 176.870 0.047 0.000 1.076 236 L CA 2.200 57.003 54.840 -0.062 0.000 0.758 236 L CB -0.444 41.469 42.059 -0.242 0.000 0.890 236 L HN 0.371 nan 8.230 nan 0.000 0.433 237 T N -2.011 112.575 114.554 0.054 0.000 2.788 237 T HA -0.222 4.128 4.350 0.001 0.000 0.268 237 T C 1.556 176.302 174.700 0.077 0.000 1.044 237 T CA 1.514 63.685 62.100 0.119 0.000 1.139 237 T CB -0.334 68.579 68.868 0.076 0.000 0.867 237 T HN 0.503 nan 8.240 nan 0.000 0.454 238 H N 0.482 119.606 119.070 0.090 0.000 2.353 238 H HA 0.097 4.653 4.556 0.001 0.000 0.300 238 H C 2.142 177.484 175.328 0.024 0.000 1.090 238 H CA 1.183 57.277 56.048 0.077 0.000 1.327 238 H CB -0.272 29.539 29.762 0.081 0.000 1.383 238 H HN 0.190 nan 8.280 nan 0.000 0.508 239 L N -0.534 120.745 121.223 0.093 0.000 1.970 239 L HA -0.216 4.125 4.340 0.001 0.000 0.212 239 L C 2.389 179.225 176.870 -0.057 0.000 1.071 239 L CA 1.119 55.917 54.840 -0.071 0.000 0.751 239 L CB -0.611 41.350 42.059 -0.164 0.000 0.889 239 L HN 0.158 nan 8.230 nan 0.000 0.432 240 V N 0.272 120.152 119.914 -0.056 0.000 2.282 240 V HA -0.364 3.757 4.120 0.001 0.000 0.249 240 V C 2.791 178.832 176.094 -0.088 0.000 1.057 240 V CA 1.990 64.216 62.300 -0.124 0.000 1.032 240 V CB -1.149 30.564 31.823 -0.183 0.000 0.645 240 V HN 0.533 nan 8.190 nan 0.000 0.447 241 A N -0.555 122.259 122.820 -0.009 0.000 1.940 241 A HA -0.321 3.999 4.320 0.001 0.000 0.219 241 A C 2.106 179.717 177.584 0.046 0.000 1.176 241 A CA 2.532 54.572 52.037 0.006 0.000 0.631 241 A CB -0.790 18.225 19.000 0.025 0.000 0.814 241 A HN 0.829 nan 8.150 nan 0.000 0.446 242 H N -0.530 118.529 119.070 -0.018 0.000 2.317 242 H HA -0.040 4.517 4.556 0.001 0.000 0.304 242 H C 2.002 177.341 175.328 0.017 0.000 1.067 242 H CA 1.724 57.793 56.048 0.034 0.000 1.352 242 H CB -0.269 29.522 29.762 0.048 0.000 1.398 242 H HN 0.532 nan 8.280 nan 0.000 0.510 243 E N -0.320 119.870 120.200 -0.018 0.000 2.171 243 E HA -0.174 4.176 4.350 0.001 0.000 0.197 243 E C 0.959 177.464 176.600 -0.159 0.000 0.997 243 E CA 1.543 57.870 56.400 -0.123 0.000 0.810 243 E CB -0.304 29.287 29.700 -0.182 0.000 0.738 243 E HN 0.553 nan 8.360 nan 0.000 0.467 244 C N 0.260 119.473 119.300 -0.145 0.000 2.693 244 C HA 0.441 4.901 4.460 0.001 0.000 0.286 244 C C 1.248 176.153 174.990 -0.142 0.000 1.277 244 C CA 0.149 59.074 59.018 -0.156 0.000 1.705 244 C CB -0.804 26.837 27.740 -0.165 0.000 1.879 244 C HN 0.693 nan 8.230 nan 0.000 0.607 245 G N 1.329 110.044 108.800 -0.143 0.000 2.221 245 G HA2 -0.235 3.726 3.960 0.001 0.000 0.265 245 G HA3 -0.235 3.726 3.960 0.001 0.000 0.265 245 G C -0.182 174.673 174.900 -0.076 0.000 1.041 245 G CA 0.173 45.196 45.100 -0.128 0.000 0.807 245 G HN 0.548 nan 8.290 nan 0.000 0.502 246 L N -1.234 119.959 121.223 -0.049 0.000 2.313 246 L HA 0.758 5.099 4.340 0.001 0.000 0.268 246 L C 0.611 177.488 176.870 0.011 0.000 1.010 246 L CA -1.149 53.673 54.840 -0.029 0.000 0.814 246 L CB 1.674 43.705 42.059 -0.046 0.000 1.304 246 L HN 0.232 nan 8.230 nan 0.000 0.441 247 E N -0.352 119.859 120.200 0.019 0.000 2.292 247 E HA 0.394 4.744 4.350 0.001 0.000 0.258 247 E C -1.284 175.335 176.600 0.030 0.000 1.115 247 E CA -0.419 56.004 56.400 0.039 0.000 0.929 247 E CB 1.892 31.618 29.700 0.043 0.000 1.161 247 E HN 0.215 nan 8.360 nan 0.000 0.453 248 V N 1.312 121.239 119.914 0.022 0.000 2.547 248 V HA 0.703 4.824 4.120 0.001 0.000 0.299 248 V C 0.406 176.516 176.094 0.026 0.000 1.040 248 V CA 0.501 62.786 62.300 -0.026 0.000 0.913 248 V CB 1.313 33.027 31.823 -0.181 0.000 0.992 248 V HN 0.780 nan 8.190 nan 0.000 0.449 249 G N 4.327 113.157 108.800 0.050 0.000 3.306 249 G HA2 0.453 4.413 3.960 0.001 0.000 0.202 249 G HA3 0.453 4.413 3.960 0.001 0.000 0.202 249 G C -0.448 174.510 174.900 0.096 0.000 1.673 249 G CA -0.274 44.878 45.100 0.086 0.000 0.776 249 G HN 0.616 nan 8.290 nan 0.000 0.740 250 E N -0.736 119.531 120.200 0.112 0.000 2.221 250 E HA 0.485 4.835 4.350 0.001 0.000 0.268 250 E C -1.747 174.970 176.600 0.195 0.000 0.933 250 E CA -0.732 55.748 56.400 0.133 0.000 0.809 250 E CB 2.756 32.498 29.700 0.071 0.000 1.190 250 E HN 0.185 nan 8.360 nan 0.000 0.406 251 F N 2.518 122.523 119.950 0.092 0.000 2.404 251 F HA 0.449 4.976 4.527 0.001 0.000 0.354 251 F C -1.121 174.767 175.800 0.148 0.000 1.122 251 F CA -0.918 57.128 58.000 0.078 0.000 1.080 251 F CB 0.326 39.347 39.000 0.035 0.000 1.131 251 F HN 0.279 nan 8.300 nan 0.000 0.471 252 I N 6.428 126.630 120.570 -0.614 0.000 2.362 252 I HA 0.248 4.419 4.170 0.001 0.000 0.289 252 I C -0.764 174.864 176.117 -0.815 0.000 0.994 252 I CA -0.343 60.623 61.300 -0.556 0.000 1.158 252 I CB 1.355 39.184 38.000 -0.285 0.000 1.315 252 I HN 0.605 nan 8.210 nan 0.000 0.451 253 H N 4.618 123.250 119.070 -0.731 0.000 2.551 253 H HA 0.501 5.058 4.556 0.001 0.000 0.321 253 H C -1.018 173.954 175.328 -0.593 0.000 1.028 253 H CA -0.502 55.119 56.048 -0.712 0.000 1.215 253 H CB 0.972 30.442 29.762 -0.487 0.000 1.414 253 H HN 0.524 nan 8.280 nan 0.000 0.480 254 T N 5.824 120.150 114.554 -0.379 0.000 2.807 254 T HA 0.319 4.670 4.350 0.001 0.000 0.279 254 T C -0.988 173.375 174.700 -0.561 0.000 0.993 254 T CA -0.421 61.474 62.100 -0.343 0.000 0.970 254 T CB 0.498 69.266 68.868 -0.165 0.000 0.950 254 T HN 0.292 nan 8.240 nan 0.000 0.441 255 F N 0.427 120.240 119.950 -0.230 0.000 2.561 255 F HA 0.663 5.191 4.527 0.001 0.000 0.321 255 F C 1.116 176.675 175.800 -0.403 0.000 1.065 255 F CA -0.861 56.962 58.000 -0.295 0.000 0.934 255 F CB 1.661 40.580 39.000 -0.134 0.000 1.215 255 F HN 0.684 nan 8.300 nan 0.000 0.471 256 G N -0.242 108.449 108.800 -0.183 0.000 2.722 256 G HA2 -0.011 3.949 3.960 0.001 0.000 0.201 256 G HA3 -0.011 3.949 3.960 0.001 0.000 0.201 256 G C -0.529 174.557 174.900 0.311 0.000 1.926 256 G CA -0.057 45.035 45.100 -0.014 0.000 0.872 256 G HN 0.561 nan 8.290 nan 0.000 0.581 257 D N 1.635 122.296 120.400 0.436 0.000 2.339 257 D HA 0.442 5.083 4.640 0.001 0.000 0.256 257 D C -0.389 176.057 176.300 0.243 0.000 1.214 257 D CA -0.124 54.082 54.000 0.344 0.000 0.877 257 D CB 1.109 42.033 40.800 0.206 0.000 1.111 257 D HN 0.248 nan 8.370 nan 0.000 0.478 258 A N 5.437 128.314 122.820 0.096 0.000 2.287 258 A HA 0.486 4.807 4.320 0.001 0.000 0.317 258 A C -0.397 177.154 177.584 -0.055 0.000 1.220 258 A CA -0.745 51.237 52.037 -0.092 0.000 0.835 258 A CB 0.846 19.546 19.000 -0.500 0.000 1.180 258 A HN 0.753 nan 8.150 nan 0.000 0.500 259 H N 0.993 119.938 119.070 -0.207 0.000 2.855 259 H HA 0.805 5.362 4.556 0.001 0.000 0.363 259 H C -2.098 173.084 175.328 -0.243 0.000 1.185 259 H CA -1.522 54.360 56.048 -0.277 0.000 1.174 259 H CB 1.564 31.059 29.762 -0.445 0.000 1.857 259 H HN 0.500 nan 8.280 nan 0.000 0.565 260 L N 1.629 122.773 121.223 -0.131 0.000 2.404 260 L HA 0.297 4.638 4.340 0.001 0.000 0.272 260 L C -1.445 175.347 176.870 -0.130 0.000 0.980 260 L CA -0.516 54.298 54.840 -0.044 0.000 0.836 260 L CB 1.016 43.121 42.059 0.077 0.000 1.238 260 L HN 0.660 nan 8.230 nan 0.000 0.408 261 W N 4.109 125.426 121.300 0.028 0.000 2.193 261 W HA 0.184 4.844 4.660 0.001 0.000 0.338 261 W C 1.522 177.955 176.519 -0.143 0.000 1.310 261 W CA 0.107 57.365 57.345 -0.145 0.000 1.243 261 W CB 0.626 29.887 29.460 -0.332 0.000 1.165 261 W HN 0.435 nan 8.180 nan 0.000 0.566 262 V N 3.683 123.652 119.914 0.091 0.000 2.407 262 V HA -0.322 3.799 4.120 0.001 0.000 0.248 262 V C 1.637 177.793 176.094 0.103 0.000 1.055 262 V CA 2.506 64.863 62.300 0.095 0.000 1.049 262 V CB -0.693 31.183 31.823 0.088 0.000 0.662 262 V HN 0.746 nan 8.190 nan 0.000 0.455 263 N N -1.260 117.468 118.700 0.046 0.000 2.760 263 N HA -0.175 4.565 4.740 0.001 0.000 0.200 263 N C 1.062 176.643 175.510 0.118 0.000 1.306 263 N CA 1.723 54.789 53.050 0.026 0.000 0.957 263 N CB -0.624 37.836 38.487 -0.045 0.000 1.041 263 N HN 0.803 nan 8.380 nan 0.000 0.448 264 H N -1.973 117.138 119.070 0.068 0.000 3.398 264 H HA 0.203 4.759 4.556 0.001 0.000 0.260 264 H C 0.738 175.963 175.328 -0.172 0.000 1.189 264 H CA -0.592 55.403 56.048 -0.088 0.000 1.145 264 H CB 0.546 30.301 29.762 -0.011 0.000 1.599 264 H HN 0.032 nan 8.280 nan 0.000 0.615 265 L N 1.243 122.509 121.223 0.072 0.000 2.042 265 L HA -0.193 4.148 4.340 0.001 0.000 0.210 265 L C 1.792 178.642 176.870 -0.034 0.000 1.076 265 L CA 1.714 56.575 54.840 0.035 0.000 0.749 265 L CB -0.524 41.589 42.059 0.090 0.000 0.893 265 L HN 0.356 nan 8.230 nan 0.000 0.432 266 D N -1.160 119.220 120.400 -0.033 0.000 2.117 266 D HA -0.163 4.477 4.640 0.001 0.000 0.198 266 D C 2.220 178.464 176.300 -0.092 0.000 0.982 266 D CA 0.889 54.863 54.000 -0.043 0.000 0.828 266 D CB 0.059 40.850 40.800 -0.015 0.000 0.967 266 D HN 0.339 nan 8.370 nan 0.000 0.464 267 Q N 0.382 120.073 119.800 -0.182 0.000 2.050 267 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 267 Q C 2.140 177.937 176.000 -0.337 0.000 0.980 267 Q CA 0.653 56.276 55.803 -0.300 0.000 0.840 267 Q CB -0.231 28.171 28.738 -0.561 0.000 0.898 267 Q HN 0.186 nan 8.270 nan 0.000 0.424 268 I N 0.881 121.196 120.570 -0.425 0.000 2.286 268 I HA -0.255 3.916 4.170 0.001 0.000 0.248 268 I C 1.463 177.539 176.117 -0.068 0.000 1.115 268 I CA 1.590 62.779 61.300 -0.185 0.000 1.392 268 I CB -0.212 37.726 38.000 -0.103 0.000 1.065 268 I HN 0.102 nan 8.210 nan 0.000 0.418 269 K N -0.128 120.228 120.400 -0.074 0.000 2.057 269 K HA -0.210 4.111 4.320 0.001 0.000 0.207 269 K C 2.100 178.682 176.600 -0.029 0.000 1.049 269 K CA 1.287 57.547 56.287 -0.044 0.000 0.931 269 K CB -0.314 32.162 32.500 -0.039 0.000 0.714 269 K HN 0.328 nan 8.250 nan 0.000 0.440 270 E N 1.659 121.842 120.200 -0.028 0.000 2.085 270 E HA -0.265 4.085 4.350 0.001 0.000 0.194 270 E C 2.013 178.610 176.600 -0.005 0.000 0.994 270 E CA 1.470 57.866 56.400 -0.006 0.000 0.801 270 E CB 0.051 29.756 29.700 0.008 0.000 0.743 270 E HN 0.320 nan 8.360 nan 0.000 0.453 271 Q N 0.030 119.834 119.800 0.006 0.000 2.084 271 Q HA -0.100 4.241 4.340 0.001 0.000 0.202 271 Q C 2.445 178.429 176.000 -0.026 0.000 0.978 271 Q CA 1.013 56.822 55.803 0.009 0.000 0.844 271 Q CB -0.077 28.728 28.738 0.112 0.000 0.898 271 Q HN 0.313 nan 8.270 nan 0.000 0.426 272 L N 0.750 121.968 121.223 -0.009 0.000 2.642 272 L HA -0.092 4.249 4.340 0.001 0.000 0.236 272 L C 1.775 178.625 176.870 -0.033 0.000 1.169 272 L CA 0.842 55.670 54.840 -0.020 0.000 0.851 272 L CB -0.134 41.909 42.059 -0.026 0.000 0.968 272 L HN 0.254 nan 8.230 nan 0.000 0.453 273 S N -1.494 114.183 115.700 -0.037 0.000 2.572 273 S HA 0.194 4.664 4.470 0.001 0.000 0.228 273 S C 0.613 175.191 174.600 -0.036 0.000 0.963 273 S CA -0.711 57.474 58.200 -0.024 0.000 0.939 273 S CB 0.148 63.346 63.200 -0.004 0.000 0.804 273 S HN 0.287 nan 8.310 nan 0.000 0.480 274 R N 0.693 121.120 120.500 -0.122 0.000 2.668 274 R HA 0.599 4.939 4.340 0.001 0.000 0.279 274 R C -0.926 175.269 176.300 -0.174 0.000 0.976 274 R CA -0.590 55.362 56.100 -0.246 0.000 0.978 274 R CB 0.995 30.799 30.300 -0.827 0.000 1.133 274 R HN 0.040 nan 8.270 nan 0.000 0.484 275 T N 3.314 117.832 114.554 -0.059 0.000 2.743 275 T HA 0.261 4.611 4.350 0.001 0.000 0.292 275 T C -2.290 172.445 174.700 0.058 0.000 0.972 275 T CA -1.592 60.526 62.100 0.029 0.000 0.967 275 T CB 1.254 70.180 68.868 0.098 0.000 0.926 275 T HN 0.292 nan 8.240 nan 0.000 0.459 276 P HA 0.049 nan 4.420 nan 0.000 0.268 276 P C 0.229 177.598 177.300 0.116 0.000 1.189 276 P CA 0.129 63.268 63.100 0.066 0.000 0.771 276 P CB 0.638 32.377 31.700 0.064 0.000 0.822 277 R N 2.642 123.217 120.500 0.126 0.000 2.797 277 R HA 0.518 4.859 4.340 0.001 0.000 0.251 277 R C -2.230 174.122 176.300 0.086 0.000 1.107 277 R CA -1.971 54.192 56.100 0.105 0.000 1.084 277 R CB 0.001 30.361 30.300 0.099 0.000 1.205 277 R HN 0.319 nan 8.270 nan 0.000 0.515 278 P HA 0.074 nan 4.420 nan 0.000 0.271 278 P C -1.115 176.239 177.300 0.089 0.000 1.216 278 P CA -0.017 63.127 63.100 0.072 0.000 0.776 278 P CB 0.779 32.513 31.700 0.056 0.000 0.881 279 A N 4.950 127.831 122.820 0.102 0.000 2.332 279 A HA 0.565 4.886 4.320 0.001 0.000 0.258 279 A C -1.960 175.700 177.584 0.127 0.000 1.087 279 A CA -1.141 50.973 52.037 0.128 0.000 0.802 279 A CB -0.874 18.201 19.000 0.125 0.000 1.042 279 A HN 0.430 nan 8.150 nan 0.000 0.489 280 P HA 0.396 nan 4.420 nan 0.000 0.289 280 P C -0.423 176.912 177.300 0.058 0.000 1.299 280 P CA -0.122 63.038 63.100 0.100 0.000 0.766 280 P CB 0.645 32.387 31.700 0.070 0.000 1.226 281 T N 0.177 114.721 114.554 -0.016 0.000 2.861 281 T HA 0.443 4.794 4.350 0.001 0.000 0.287 281 T C -0.568 174.039 174.700 -0.156 0.000 1.003 281 T CA -0.295 61.787 62.100 -0.030 0.000 0.977 281 T CB 0.768 69.633 68.868 -0.003 0.000 0.996 281 T HN 0.150 nan 8.240 nan 0.000 0.448 282 L N 3.082 124.177 121.223 -0.212 0.000 2.357 282 L HA 0.670 5.010 4.340 0.001 0.000 0.273 282 L C -0.290 176.440 176.870 -0.234 0.000 1.080 282 L CA -0.172 54.439 54.840 -0.382 0.000 0.803 282 L CB 1.522 43.169 42.059 -0.687 0.000 1.174 282 L HN 0.645 nan 8.230 nan 0.000 0.443 283 Q N 3.126 122.807 119.800 -0.199 0.000 2.275 283 Q HA 0.579 4.920 4.340 0.001 0.000 0.266 283 Q C -1.948 173.986 176.000 -0.110 0.000 1.002 283 Q CA -0.280 55.454 55.803 -0.115 0.000 0.761 283 Q CB 1.314 30.005 28.738 -0.080 0.000 1.255 283 Q HN 0.651 nan 8.270 nan 0.000 0.446 284 L N 2.856 124.015 121.223 -0.106 0.000 2.334 284 L HA 0.468 4.808 4.340 0.001 0.000 0.275 284 L C 0.416 177.228 176.870 -0.097 0.000 1.036 284 L CA -0.882 53.883 54.840 -0.125 0.000 0.807 284 L CB 1.418 43.291 42.059 -0.309 0.000 1.231 284 L HN 0.693 nan 8.230 nan 0.000 0.438 285 N N 4.107 122.736 118.700 -0.118 0.000 2.417 285 N HA 0.009 4.750 4.740 0.001 0.000 0.272 285 N C -1.682 173.806 175.510 -0.037 0.000 1.304 285 N CA -1.030 51.943 53.050 -0.129 0.000 0.906 285 N CB 0.921 39.237 38.487 -0.286 0.000 1.135 285 N HN 0.420 nan 8.380 nan 0.000 0.483 286 P HA -0.005 nan 4.420 nan 0.000 0.236 286 P C -0.097 177.191 177.300 -0.020 0.000 1.177 286 P CA 0.700 63.861 63.100 0.102 0.000 0.773 286 P CB 0.452 32.209 31.700 0.094 0.000 0.878 287 D N -0.035 120.320 120.400 -0.075 0.000 2.240 287 D HA -0.009 4.631 4.640 0.001 0.000 0.206 287 D C 0.918 177.101 176.300 -0.195 0.000 0.963 287 D CA 0.734 54.691 54.000 -0.072 0.000 0.863 287 D CB 0.280 41.065 40.800 -0.024 0.000 0.973 287 D HN 0.244 nan 8.370 nan 0.000 0.501 288 K N 0.793 121.057 120.400 -0.227 0.000 2.201 288 K HA 0.095 4.415 4.320 0.001 0.000 0.278 288 K C 0.264 176.831 176.600 -0.054 0.000 1.027 288 K CA -0.200 56.021 56.287 -0.111 0.000 0.909 288 K CB 0.858 33.260 32.500 -0.163 0.000 1.062 288 K HN -0.027 nan 8.250 nan 0.000 0.465 289 H N 1.059 120.309 119.070 0.300 0.000 3.255 289 H HA 0.022 4.579 4.556 0.001 0.000 0.256 289 H C -0.528 174.872 175.328 0.120 0.000 1.049 289 H CA -0.157 55.993 56.048 0.169 0.000 1.202 289 H CB 0.774 30.512 29.762 -0.040 0.000 1.497 289 H HN 0.627 nan 8.280 nan 0.000 0.503 290 D N 2.046 122.603 120.400 0.262 0.000 2.393 290 D HA 0.034 4.675 4.640 0.001 0.000 0.232 290 D C 1.438 177.825 176.300 0.145 0.000 1.192 290 D CA -0.393 53.685 54.000 0.131 0.000 0.882 290 D CB 0.563 41.444 40.800 0.135 0.000 1.038 290 D HN 0.308 nan 8.370 nan 0.000 0.499 291 I N 0.409 120.882 120.570 -0.162 0.000 2.830 291 I HA -0.014 4.156 4.170 0.001 0.000 0.263 291 I C 1.070 177.140 176.117 -0.078 0.000 1.230 291 I CA 0.543 61.597 61.300 -0.409 0.000 1.480 291 I CB -0.317 37.324 38.000 -0.599 0.000 1.095 291 I HN 0.042 nan 8.210 nan 0.000 0.455 292 F N 1.469 121.472 119.950 0.088 0.000 2.604 292 F HA 0.020 4.548 4.527 0.001 0.000 0.298 292 F C 1.048 176.934 175.800 0.143 0.000 1.131 292 F CA 0.507 58.589 58.000 0.137 0.000 1.457 292 F CB -0.569 38.482 39.000 0.085 0.000 1.095 292 F HN 0.191 nan 8.300 nan 0.000 0.574 293 D N -1.135 119.467 120.400 0.335 0.000 2.696 293 D HA 0.105 4.746 4.640 0.001 0.000 0.269 293 D C -0.146 176.356 176.300 0.337 0.000 1.319 293 D CA -0.045 54.090 54.000 0.225 0.000 0.826 293 D CB -0.230 40.664 40.800 0.156 0.000 1.086 293 D HN 0.063 nan 8.370 nan 0.000 0.481 294 F N 0.889 120.941 119.950 0.169 0.000 2.389 294 F HA 0.187 4.714 4.527 0.001 0.000 0.337 294 F C 1.006 176.915 175.800 0.182 0.000 1.112 294 F CA -0.269 57.811 58.000 0.133 0.000 1.192 294 F CB 1.131 40.189 39.000 0.098 0.000 1.185 294 F HN -0.215 nan 8.300 nan 0.000 0.552 295 D N 1.875 122.337 120.400 0.104 0.000 2.419 295 D HA 0.261 4.902 4.640 0.001 0.000 0.234 295 D C 0.936 177.258 176.300 0.037 0.000 1.014 295 D CA -0.450 53.617 54.000 0.112 0.000 0.919 295 D CB 1.376 42.216 40.800 0.067 0.000 1.366 295 D HN 0.299 nan 8.370 nan 0.000 0.490 296 M N 1.536 121.160 119.600 0.040 0.000 2.146 296 M HA -0.273 4.208 4.480 0.001 0.000 0.251 296 M C 1.510 177.785 176.300 -0.042 0.000 1.083 296 M CA 1.986 57.273 55.300 -0.022 0.000 1.076 296 M CB -1.316 31.274 32.600 -0.017 0.000 1.332 296 M HN 0.516 nan 8.290 nan 0.000 0.400 297 K N -0.660 119.713 120.400 -0.046 0.000 2.365 297 K HA -0.055 4.265 4.320 0.001 0.000 0.199 297 K C 0.955 177.485 176.600 -0.117 0.000 1.045 297 K CA 1.067 57.313 56.287 -0.067 0.000 0.962 297 K CB -0.262 32.205 32.500 -0.056 0.000 0.759 297 K HN 0.319 nan 8.250 nan 0.000 0.469 298 D N 0.936 121.225 120.400 -0.184 0.000 2.349 298 D HA 0.087 4.727 4.640 0.001 0.000 0.224 298 D C 0.117 176.323 176.300 -0.157 0.000 1.029 298 D CA 0.620 54.426 54.000 -0.325 0.000 0.879 298 D CB 0.231 40.513 40.800 -0.862 0.000 0.906 298 D HN 0.292 nan 8.370 nan 0.000 0.528 299 I N 0.829 121.361 120.570 -0.063 0.000 2.447 299 I HA 0.241 4.412 4.170 0.001 0.000 0.287 299 I C -0.363 175.735 176.117 -0.031 0.000 1.023 299 I CA -0.688 60.598 61.300 -0.025 0.000 1.083 299 I CB 1.836 39.831 38.000 -0.008 0.000 1.245 299 I HN -0.482 nan 8.210 nan 0.000 0.434 300 K N 5.406 125.779 120.400 -0.045 0.000 2.270 300 K HA 0.610 4.930 4.320 0.001 0.000 0.255 300 K C -1.254 175.301 176.600 -0.074 0.000 0.936 300 K CA -0.814 55.453 56.287 -0.033 0.000 0.809 300 K CB 2.554 35.025 32.500 -0.049 0.000 1.131 300 K HN 0.261 nan 8.250 nan 0.000 0.427 301 L N 3.521 124.709 121.223 -0.059 0.000 2.289 301 L HA 0.433 4.773 4.340 0.001 0.000 0.285 301 L C -1.454 175.345 176.870 -0.118 0.000 1.049 301 L CA -0.568 54.140 54.840 -0.221 0.000 0.804 301 L CB 0.785 42.613 42.059 -0.384 0.000 1.195 301 L HN 0.447 nan 8.230 nan 0.000 0.428 302 L N 5.117 126.273 121.223 -0.112 0.000 2.362 302 L HA 0.540 4.881 4.340 0.001 0.000 0.271 302 L C 0.060 176.932 176.870 0.004 0.000 1.002 302 L CA -0.348 54.469 54.840 -0.039 0.000 0.818 302 L CB 1.511 43.550 42.059 -0.034 0.000 1.298 302 L HN 0.679 nan 8.230 nan 0.000 0.420 303 N N 1.338 120.059 118.700 0.035 0.000 2.756 303 N HA -0.297 4.444 4.740 0.001 0.000 0.248 303 N C -1.005 174.573 175.510 0.114 0.000 1.062 303 N CA 0.518 53.601 53.050 0.054 0.000 0.696 303 N CB -1.407 37.103 38.487 0.039 0.000 0.946 303 N HN 0.533 nan 8.380 nan 0.000 0.548 304 Y N 1.458 121.730 120.300 -0.047 0.000 2.326 304 Y HA 0.448 4.999 4.550 0.001 0.000 0.337 304 Y C -0.217 175.669 175.900 -0.024 0.000 1.023 304 Y CA -1.194 56.878 58.100 -0.047 0.000 1.143 304 Y CB 1.074 39.483 38.460 -0.085 0.000 1.183 304 Y HN 0.097 nan 8.280 nan 0.000 0.485 305 D N 8.294 128.444 120.400 -0.417 0.000 2.714 305 D HA 0.299 4.939 4.640 0.001 0.000 0.264 305 D C -3.047 173.013 176.300 -0.400 0.000 1.231 305 D CA -1.506 52.297 54.000 -0.328 0.000 0.802 305 D CB 0.884 41.598 40.800 -0.143 0.000 1.319 305 D HN 0.257 nan 8.370 nan 0.000 0.528 306 P HA 0.225 nan 4.420 nan 0.000 0.278 306 P C -0.096 177.132 177.300 -0.120 0.000 1.258 306 P CA -0.412 62.466 63.100 -0.369 0.000 0.811 306 P CB 0.758 32.168 31.700 -0.484 0.000 1.063 307 Y N 0.368 120.585 120.300 -0.139 0.000 2.554 307 Y HA 0.037 4.588 4.550 0.001 0.000 0.353 307 Y C -1.302 174.561 175.900 -0.061 0.000 1.269 307 Y CA -0.651 57.406 58.100 -0.073 0.000 1.494 307 Y CB -1.519 36.923 38.460 -0.030 0.000 1.365 307 Y HN 0.337 nan 8.280 nan 0.000 0.664 308 P HA 0.117 nan 4.420 nan 0.000 0.271 308 P C -1.040 176.319 177.300 0.099 0.000 1.233 308 P CA -0.187 62.961 63.100 0.080 0.000 0.789 308 P CB 0.388 32.133 31.700 0.076 0.000 0.951 309 A N 2.007 124.873 122.820 0.077 0.000 2.406 309 A HA 0.325 4.646 4.320 0.001 0.000 0.243 309 A C 0.099 177.744 177.584 0.102 0.000 1.082 309 A CA 0.048 52.133 52.037 0.081 0.000 0.786 309 A CB -0.483 18.560 19.000 0.072 0.000 1.029 309 A HN 0.474 nan 8.150 nan 0.000 0.495 310 I N 2.290 122.935 120.570 0.124 0.000 2.466 310 I HA 0.181 4.351 4.170 0.001 0.000 0.279 310 I C 0.326 176.558 176.117 0.190 0.000 1.033 310 I CA -0.778 60.627 61.300 0.175 0.000 1.123 310 I CB 1.170 39.337 38.000 0.278 0.000 1.237 310 I HN 0.708 nan 8.210 nan 0.000 0.460 311 K N 5.998 126.483 120.400 0.142 0.000 2.469 311 K HA 0.528 4.848 4.320 0.001 0.000 0.274 311 K C -0.896 175.809 176.600 0.175 0.000 0.983 311 K CA 0.276 56.644 56.287 0.135 0.000 0.974 311 K CB 1.274 33.834 32.500 0.099 0.000 0.913 311 K HN 0.734 nan 8.250 nan 0.000 0.493 312 A N 4.646 127.578 122.820 0.188 0.000 2.582 312 A HA 0.426 4.747 4.320 0.001 0.000 0.297 312 A C -2.747 174.963 177.584 0.210 0.000 1.059 312 A CA -1.216 50.952 52.037 0.219 0.000 0.705 312 A CB 0.959 20.167 19.000 0.346 0.000 1.279 312 A HN 0.687 nan 8.150 nan 0.000 0.404 313 P HA 0.324 nan 4.420 nan 0.000 0.266 313 P C 0.138 177.572 177.300 0.223 0.000 1.195 313 P CA 0.092 63.285 63.100 0.155 0.000 0.768 313 P CB 0.479 32.242 31.700 0.104 0.000 0.838 314 V N 1.647 121.618 119.914 0.096 0.000 3.264 314 V HA 0.299 4.420 4.120 0.001 0.000 0.304 314 V C 1.033 177.039 176.094 -0.146 0.000 1.086 314 V CA -0.527 61.799 62.300 0.042 0.000 1.090 314 V CB 0.310 32.115 31.823 -0.030 0.000 1.112 314 V HN 0.775 nan 8.190 nan 0.000 0.472 315 A N 2.334 124.944 122.820 -0.349 0.000 2.454 315 A HA 0.544 4.865 4.320 0.001 0.000 0.260 315 A C -0.067 177.132 177.584 -0.642 0.000 1.106 315 A CA -0.203 51.347 52.037 -0.811 0.000 0.780 315 A CB -0.203 17.850 19.000 -1.578 0.000 1.044 315 A HN 0.997 nan 8.150 nan 0.000 0.498 316 V N 0.000 119.559 119.914 -0.592 0.000 2.409 316 V HA 0.000 4.121 4.120 0.001 0.000 0.244 316 V CA 0.000 61.979 62.300 -0.536 0.000 1.235 316 V CB 0.000 31.570 31.823 -0.422 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556