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 1i2n_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDKLTSLRQY TTVVADTGDI AAMKLYQPQD ATTAPSLILN AAQIPEYRKL DATA SEQUENCE IDDAVAWAKQ QSNDRAQQIV DATDKLAVNI GLEILKLVPG RISTEVDARL DATA SEQUENCE SYDTEASIAK AKRLIKLYND AGISNDRILI KLASTWQGIR AAEQLEKEGI DATA SEQUENCE NCNLTLLFSF AQARACAEAG VFLISPFVGR ILDWYKANTD KKEYAPAEDP DATA SEQUENCE GVVSVSEIYQ YYKEHGYETV VMGASFRNIG EILELAGCDR LTIAPALLKE DATA SEQUENCE LAESEGAIER KLSYTGEVKA RPARITESEF LWQHNQDPMA VDKLAEGIRK DATA SEQUENCE FAIDQEKLEK MIGDLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.697 174.700 -0.004 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 2 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 3 D N 0.227 120.624 120.400 -0.004 0.000 2.348 3 D HA 0.376 5.018 4.640 0.005 0.000 0.249 3 D C 0.766 177.060 176.300 -0.009 0.000 1.110 3 D CA -0.634 53.365 54.000 -0.002 0.000 0.967 3 D CB 1.576 42.379 40.800 0.006 0.000 1.139 3 D HN 0.465 nan 8.370 nan 0.000 0.466 4 K N 0.073 120.467 120.400 -0.011 0.000 2.063 4 K HA -0.054 4.268 4.320 0.005 0.000 0.208 4 K C 1.890 178.474 176.600 -0.027 0.000 1.048 4 K CA 0.700 56.977 56.287 -0.017 0.000 0.928 4 K CB -0.537 31.949 32.500 -0.025 0.000 0.713 4 K HN 0.447 nan 8.250 nan 0.000 0.442 5 L N 0.332 121.537 121.223 -0.029 0.000 1.989 5 L HA -0.266 4.077 4.340 0.005 0.000 0.211 5 L C 1.801 178.653 176.870 -0.030 0.000 1.071 5 L CA 1.809 56.628 54.840 -0.035 0.000 0.749 5 L CB -0.514 41.534 42.059 -0.019 0.000 0.890 5 L HN 0.278 nan 8.230 nan 0.000 0.431 6 T N -1.369 113.172 114.554 -0.021 0.000 2.720 6 T HA -0.212 4.141 4.350 0.005 0.000 0.268 6 T C 2.051 176.709 174.700 -0.070 0.000 1.037 6 T CA 1.663 63.743 62.100 -0.033 0.000 1.144 6 T CB -0.178 68.676 68.868 -0.024 0.000 0.864 6 T HN 0.382 nan 8.240 nan 0.000 0.444 7 S N 0.627 116.287 115.700 -0.067 0.000 2.383 7 S HA -0.043 4.430 4.470 0.005 0.000 0.227 7 S C 1.976 176.481 174.600 -0.159 0.000 1.026 7 S CA 0.713 58.850 58.200 -0.105 0.000 0.981 7 S CB -0.423 62.755 63.200 -0.035 0.000 0.818 7 S HN 0.334 nan 8.310 nan 0.000 0.472 8 L N 2.208 123.392 121.223 -0.064 0.000 2.083 8 L HA 0.053 4.396 4.340 0.005 0.000 0.209 8 L C 2.283 179.113 176.870 -0.067 0.000 1.083 8 L CA 1.714 56.547 54.840 -0.013 0.000 0.752 8 L CB -0.605 41.445 42.059 -0.016 0.000 0.899 8 L HN 0.225 nan 8.230 nan 0.000 0.433 9 R N -0.790 119.657 120.500 -0.090 0.000 2.249 9 R HA -0.172 4.171 4.340 0.005 0.000 0.230 9 R C 2.055 178.276 176.300 -0.131 0.000 1.121 9 R CA 1.344 57.397 56.100 -0.078 0.000 0.997 9 R CB -0.306 29.961 30.300 -0.056 0.000 0.867 9 R HN 0.633 nan 8.270 nan 0.000 0.465 10 Q N -0.975 118.647 119.800 -0.296 0.000 2.172 10 Q HA -0.122 4.221 4.340 0.005 0.000 0.200 10 Q C 0.798 176.615 176.000 -0.305 0.000 0.964 10 Q CA 1.224 56.790 55.803 -0.395 0.000 0.855 10 Q CB 0.186 28.503 28.738 -0.701 0.000 0.918 10 Q HN 0.476 nan 8.270 nan 0.000 0.444 11 Y N -0.825 119.473 120.300 -0.002 0.000 2.535 11 Y HA 0.267 4.820 4.550 0.005 0.000 0.266 11 Y C 0.613 176.516 175.900 0.005 0.000 1.088 11 Y CA 0.056 58.157 58.100 0.001 0.000 1.285 11 Y CB 0.737 39.189 38.460 -0.014 0.000 1.166 11 Y HN -0.217 nan 8.280 nan 0.000 0.525 12 T N 0.146 114.780 114.554 0.134 0.000 2.893 12 T HA 0.332 4.685 4.350 0.005 0.000 0.293 12 T C -0.370 174.358 174.700 0.047 0.000 1.027 12 T CA -0.743 61.408 62.100 0.085 0.000 0.988 12 T CB 1.888 70.795 68.868 0.065 0.000 1.043 12 T HN -0.201 nan 8.240 nan 0.000 0.461 13 T N 2.682 117.269 114.554 0.054 0.000 2.814 13 T HA 0.317 4.670 4.350 0.005 0.000 0.297 13 T C 0.332 175.055 174.700 0.037 0.000 0.956 13 T CA -0.288 61.840 62.100 0.045 0.000 1.123 13 T CB 0.324 69.228 68.868 0.060 0.000 0.902 13 T HN 0.313 nan 8.240 nan 0.000 0.528 14 V N 5.218 125.147 119.914 0.024 0.000 2.498 14 V HA 0.346 4.469 4.120 0.005 0.000 0.279 14 V C 0.184 176.295 176.094 0.029 0.000 1.048 14 V CA -0.410 61.899 62.300 0.015 0.000 0.967 14 V CB 1.363 33.185 31.823 -0.001 0.000 0.988 14 V HN 0.644 nan 8.190 nan 0.000 0.473 15 V N 3.954 123.886 119.914 0.031 0.000 2.604 15 V HA 0.752 4.874 4.120 0.005 0.000 0.305 15 V C 0.236 176.351 176.094 0.034 0.000 1.043 15 V CA -0.741 61.583 62.300 0.041 0.000 0.888 15 V CB 1.980 33.834 31.823 0.052 0.000 0.995 15 V HN 0.955 nan 8.190 nan 0.000 0.429 16 A N 2.139 124.985 122.820 0.043 0.000 2.274 16 A HA 0.597 4.920 4.320 0.005 0.000 0.309 16 A C -0.359 177.251 177.584 0.044 0.000 1.226 16 A CA -0.280 51.784 52.037 0.045 0.000 0.853 16 A CB 0.448 19.498 19.000 0.084 0.000 1.146 16 A HN 0.795 nan 8.150 nan 0.000 0.518 17 D N 1.811 122.233 120.400 0.035 0.000 2.500 17 D HA 0.497 5.139 4.640 0.005 0.000 0.219 17 D C -0.188 176.136 176.300 0.040 0.000 1.137 17 D CA 0.697 54.716 54.000 0.032 0.000 0.946 17 D CB 0.260 41.070 40.800 0.017 0.000 1.022 17 D HN 0.568 nan 8.370 nan 0.000 0.518 18 T N 0.014 114.598 114.554 0.050 0.000 2.774 18 T HA 0.483 4.836 4.350 0.005 0.000 0.325 18 T C 0.424 175.168 174.700 0.072 0.000 1.753 18 T CA -0.286 61.849 62.100 0.058 0.000 1.024 18 T CB 0.634 69.540 68.868 0.063 0.000 1.628 18 T HN 0.060 nan 8.240 nan 0.000 0.497 19 G N 0.872 109.722 108.800 0.083 0.000 3.277 19 G HA2 0.261 4.223 3.960 0.005 0.000 0.243 19 G HA3 0.261 4.223 3.960 0.005 0.000 0.243 19 G C -0.079 174.938 174.900 0.194 0.000 1.107 19 G CA -0.025 45.156 45.100 0.135 0.000 0.771 19 G HN 0.687 nan 8.290 nan 0.000 0.544 20 D N 1.114 121.575 120.400 0.101 0.000 2.347 20 D HA 0.170 4.812 4.640 0.005 0.000 0.235 20 D C 2.032 178.398 176.300 0.110 0.000 1.149 20 D CA -0.749 53.284 54.000 0.054 0.000 0.850 20 D CB 0.585 41.366 40.800 -0.032 0.000 1.061 20 D HN 0.199 nan 8.370 nan 0.000 0.487 21 I N 1.649 122.331 120.570 0.186 0.000 2.530 21 I HA -0.141 4.032 4.170 0.005 0.000 0.257 21 I C 1.781 177.940 176.117 0.070 0.000 1.179 21 I CA 0.928 62.308 61.300 0.134 0.000 1.440 21 I CB -0.285 37.809 38.000 0.157 0.000 1.087 21 I HN 0.305 nan 8.210 nan 0.000 0.440 22 A N 1.666 124.513 122.820 0.045 0.000 1.940 22 A HA -0.037 4.286 4.320 0.005 0.000 0.219 22 A C 2.585 180.160 177.584 -0.015 0.000 1.176 22 A CA 1.912 53.951 52.037 0.004 0.000 0.631 22 A CB -0.859 18.134 19.000 -0.012 0.000 0.814 22 A HN 0.612 nan 8.150 nan 0.000 0.446 23 A N -0.918 121.924 122.820 0.036 0.000 1.969 23 A HA -0.046 4.277 4.320 0.005 0.000 0.218 23 A C 2.113 179.746 177.584 0.081 0.000 1.169 23 A CA 1.754 53.846 52.037 0.093 0.000 0.635 23 A CB -0.436 18.685 19.000 0.202 0.000 0.810 23 A HN 0.426 nan 8.150 nan 0.000 0.445 24 M N 0.247 119.888 119.600 0.069 0.000 2.080 24 M HA -0.141 4.342 4.480 0.005 0.000 0.260 24 M C 1.842 178.147 176.300 0.008 0.000 1.068 24 M CA 1.659 56.995 55.300 0.060 0.000 1.109 24 M CB -1.378 31.253 32.600 0.052 0.000 1.342 24 M HN 0.395 nan 8.290 nan 0.000 0.405 25 K N 0.142 120.526 120.400 -0.028 0.000 2.097 25 K HA -0.052 4.271 4.320 0.005 0.000 0.206 25 K C 2.154 178.677 176.600 -0.128 0.000 1.049 25 K CA 0.967 57.220 56.287 -0.057 0.000 0.933 25 K CB -0.253 32.217 32.500 -0.050 0.000 0.717 25 K HN 0.284 nan 8.250 nan 0.000 0.442 26 L N -0.558 120.514 121.223 -0.252 0.000 2.044 26 L HA -0.156 4.187 4.340 0.005 0.000 0.205 26 L C 1.686 178.221 176.870 -0.557 0.000 1.075 26 L CA 1.298 55.831 54.840 -0.512 0.000 0.747 26 L CB -0.170 41.343 42.059 -0.910 0.000 0.903 26 L HN 0.184 nan 8.230 nan 0.000 0.435 27 Y N -1.359 118.943 120.300 0.003 0.000 2.444 27 Y HA 0.170 4.723 4.550 0.005 0.000 0.249 27 Y C 0.613 176.513 175.900 0.000 0.000 1.134 27 Y CA -0.921 57.179 58.100 -0.000 0.000 1.261 27 Y CB -0.217 38.243 38.460 0.000 0.000 1.143 27 Y HN 0.103 nan 8.280 nan 0.000 0.523 28 Q N 1.134 120.988 119.800 0.089 0.000 2.431 28 Q HA -0.180 4.163 4.340 0.005 0.000 0.344 28 Q C -2.428 173.616 176.000 0.074 0.000 1.384 28 Q CA -0.125 55.715 55.803 0.060 0.000 0.984 28 Q CB -1.224 27.534 28.738 0.034 0.000 1.204 28 Q HN 0.323 nan 8.270 nan 0.000 0.392 29 P HA -0.079 nan 4.420 nan 0.000 0.274 29 P C 0.159 177.488 177.300 0.047 0.000 1.246 29 P CA -0.073 63.069 63.100 0.069 0.000 0.795 29 P CB 0.898 32.644 31.700 0.076 0.000 1.006 30 Q N 0.102 119.927 119.800 0.041 0.000 2.062 30 Q HA -0.048 4.295 4.340 0.005 0.000 0.196 30 Q C -0.038 175.980 176.000 0.030 0.000 0.967 30 Q CA 1.213 57.037 55.803 0.034 0.000 0.832 30 Q CB 0.240 29.001 28.738 0.038 0.000 0.899 30 Q HN 0.478 nan 8.270 nan 0.000 0.442 31 D N -1.403 119.018 120.400 0.035 0.000 2.497 31 D HA 0.625 5.268 4.640 0.005 0.000 0.243 31 D C -1.373 174.946 176.300 0.031 0.000 1.039 31 D CA -0.391 53.625 54.000 0.027 0.000 1.052 31 D CB 1.786 42.605 40.800 0.033 0.000 1.344 31 D HN 0.225 nan 8.370 nan 0.000 0.553 32 A N 0.006 122.840 122.820 0.023 0.000 2.486 32 A HA 0.686 5.009 4.320 0.005 0.000 0.300 32 A C -0.611 176.987 177.584 0.023 0.000 1.048 32 A CA -0.650 51.405 52.037 0.031 0.000 0.696 32 A CB 1.583 20.605 19.000 0.037 0.000 1.278 32 A HN 0.487 nan 8.150 nan 0.000 0.405 33 T N -0.654 113.917 114.554 0.029 0.000 2.863 33 T HA 0.831 5.184 4.350 0.005 0.000 0.285 33 T C -0.006 174.709 174.700 0.024 0.000 1.009 33 T CA 0.002 62.116 62.100 0.023 0.000 0.989 33 T CB 1.481 70.365 68.868 0.026 0.000 1.004 33 T HN 1.500 nan 8.240 nan 0.000 0.455 34 T N -0.987 113.575 114.554 0.013 0.000 2.888 34 T HA 0.926 5.279 4.350 0.005 0.000 0.288 34 T C -0.496 174.180 174.700 -0.040 0.000 1.063 34 T CA -0.693 61.410 62.100 0.005 0.000 1.010 34 T CB 1.589 70.466 68.868 0.014 0.000 1.214 34 T HN 1.497 nan 8.240 nan 0.000 0.533 35 A N 0.306 123.078 122.820 -0.081 0.000 2.599 35 A HA 0.788 5.111 4.320 0.005 0.000 0.290 35 A C -2.563 174.886 177.584 -0.225 0.000 1.101 35 A CA -1.513 50.380 52.037 -0.240 0.000 0.674 35 A CB 0.595 19.430 19.000 -0.275 0.000 1.277 35 A HN 0.530 nan 8.150 nan 0.000 0.419 36 P HA -0.207 nan 4.420 nan 0.000 0.215 36 P C 1.789 179.061 177.300 -0.047 0.000 1.157 36 P CA 2.885 65.879 63.100 -0.177 0.000 0.874 36 P CB 0.053 31.635 31.700 -0.196 0.000 0.790 37 S N -0.515 115.188 115.700 0.005 0.000 2.370 37 S HA -0.159 4.314 4.470 0.005 0.000 0.226 37 S C 1.963 176.602 174.600 0.065 0.000 1.033 37 S CA 1.341 59.602 58.200 0.101 0.000 1.011 37 S CB -1.762 61.566 63.200 0.215 0.000 0.852 37 S HN 0.079 nan 8.310 nan 0.000 0.457 38 L N 0.546 121.796 121.223 0.044 0.000 2.156 38 L HA 0.008 4.350 4.340 0.005 0.000 0.208 38 L C 2.509 179.407 176.870 0.045 0.000 1.095 38 L CA 0.623 55.490 54.840 0.045 0.000 0.770 38 L CB -0.611 41.473 42.059 0.041 0.000 0.914 38 L HN 0.286 nan 8.230 nan 0.000 0.439 39 I N -0.225 120.362 120.570 0.029 0.000 2.252 39 I HA -0.249 3.923 4.170 0.005 0.000 0.245 39 I C 2.514 178.663 176.117 0.054 0.000 1.102 39 I CA 1.282 62.608 61.300 0.044 0.000 1.385 39 I CB -0.826 37.181 38.000 0.010 0.000 1.064 39 I HN 0.250 nan 8.210 nan 0.000 0.414 40 L N 1.712 122.960 121.223 0.042 0.000 2.012 40 L HA -0.204 4.139 4.340 0.005 0.000 0.210 40 L C 2.194 179.091 176.870 0.044 0.000 1.073 40 L CA 1.920 56.786 54.840 0.045 0.000 0.748 40 L CB -0.938 41.149 42.059 0.048 0.000 0.891 40 L HN 0.224 nan 8.230 nan 0.000 0.431 41 N N 0.269 118.994 118.700 0.040 0.000 2.084 41 N HA -0.144 4.598 4.740 0.005 0.000 0.190 41 N C 1.844 177.355 175.510 0.002 0.000 1.030 41 N CA 1.627 54.690 53.050 0.023 0.000 0.849 41 N CB -0.682 37.818 38.487 0.022 0.000 1.012 41 N HN 0.505 nan 8.380 nan 0.000 0.423 42 A N 1.019 123.851 122.820 0.021 0.000 2.024 42 A HA 0.011 4.334 4.320 0.005 0.000 0.220 42 A C 2.274 179.897 177.584 0.065 0.000 1.164 42 A CA 1.757 53.793 52.037 -0.002 0.000 0.643 42 A CB -0.697 18.410 19.000 0.177 0.000 0.806 42 A HN 0.333 nan 8.150 nan 0.000 0.451 43 A N -1.057 121.825 122.820 0.103 0.000 2.121 43 A HA -0.109 4.214 4.320 0.005 0.000 0.218 43 A C 1.984 179.606 177.584 0.063 0.000 1.154 43 A CA 1.375 53.479 52.037 0.113 0.000 0.679 43 A CB -0.268 18.779 19.000 0.078 0.000 0.795 43 A HN 0.546 nan 8.150 nan 0.000 0.458 44 Q N -0.239 119.570 119.800 0.015 0.000 2.269 44 Q HA 0.144 4.487 4.340 0.005 0.000 0.201 44 Q C 0.496 176.474 176.000 -0.036 0.000 0.946 44 Q CA 0.218 56.019 55.803 -0.004 0.000 0.877 44 Q CB -0.294 28.438 28.738 -0.010 0.000 0.963 44 Q HN 0.692 nan 8.270 nan 0.000 0.472 45 I N 5.116 125.620 120.570 -0.110 0.000 2.742 45 I HA -0.110 4.063 4.170 0.005 0.000 0.287 45 I C -0.972 175.103 176.117 -0.070 0.000 1.186 45 I CA -0.789 60.395 61.300 -0.193 0.000 1.417 45 I CB 0.224 37.883 38.000 -0.568 0.000 1.377 45 I HN -0.000 nan 8.210 nan 0.000 0.556 46 P HA -0.263 nan 4.420 nan 0.000 0.215 46 P C 1.066 178.403 177.300 0.062 0.000 1.163 46 P CA 1.745 64.854 63.100 0.015 0.000 0.894 46 P CB -0.039 31.662 31.700 0.003 0.000 0.791 47 E N -1.656 118.588 120.200 0.073 0.000 2.463 47 E HA -0.180 4.173 4.350 0.005 0.000 0.201 47 E C 1.156 177.935 176.600 0.298 0.000 1.045 47 E CA 0.666 57.155 56.400 0.149 0.000 0.872 47 E CB -0.774 29.012 29.700 0.144 0.000 0.797 47 E HN 0.236 nan 8.360 nan 0.000 0.538 48 Y N 0.575 120.876 120.300 0.002 0.000 2.466 48 Y HA 0.210 4.763 4.550 0.005 0.000 0.272 48 Y C 2.054 177.954 175.900 -0.001 0.000 1.169 48 Y CA -0.399 57.700 58.100 -0.001 0.000 1.285 48 Y CB -0.018 38.442 38.460 0.000 0.000 1.078 48 Y HN 0.023 nan 8.280 nan 0.000 0.523 49 R N 1.303 121.892 120.500 0.148 0.000 2.105 49 R HA -0.147 4.196 4.340 0.005 0.000 0.239 49 R C 1.800 178.128 176.300 0.047 0.000 1.135 49 R CA 1.682 57.831 56.100 0.080 0.000 0.967 49 R CB -0.176 30.160 30.300 0.060 0.000 0.861 49 R HN 0.191 nan 8.270 nan 0.000 0.442 50 K N -0.035 120.387 120.400 0.037 0.000 2.147 50 K HA -0.107 4.216 4.320 0.005 0.000 0.205 50 K C 2.004 178.592 176.600 -0.020 0.000 1.049 50 K CA 1.547 57.839 56.287 0.008 0.000 0.936 50 K CB -0.199 32.302 32.500 0.002 0.000 0.722 50 K HN 0.230 nan 8.250 nan 0.000 0.446 51 L N 0.668 121.861 121.223 -0.050 0.000 2.093 51 L HA -0.134 4.209 4.340 0.005 0.000 0.208 51 L C 2.342 179.181 176.870 -0.053 0.000 1.085 51 L CA 1.004 55.784 54.840 -0.099 0.000 0.755 51 L CB -0.452 41.482 42.059 -0.209 0.000 0.904 51 L HN 0.153 nan 8.230 nan 0.000 0.435 52 I N -0.078 120.486 120.570 -0.010 0.000 2.163 52 I HA -0.266 3.907 4.170 0.005 0.000 0.240 52 I C 2.179 178.306 176.117 0.018 0.000 1.081 52 I CA 1.232 62.539 61.300 0.010 0.000 1.353 52 I CB -0.472 37.549 38.000 0.034 0.000 1.054 52 I HN 0.248 nan 8.210 nan 0.000 0.407 53 D N 0.769 121.182 120.400 0.021 0.000 2.149 53 D HA -0.237 4.406 4.640 0.005 0.000 0.198 53 D C 1.794 178.114 176.300 0.033 0.000 0.990 53 D CA 1.353 55.369 54.000 0.027 0.000 0.839 53 D CB -0.506 40.309 40.800 0.024 0.000 0.948 53 D HN 0.371 nan 8.370 nan 0.000 0.460 54 D N 0.596 121.008 120.400 0.019 0.000 2.117 54 D HA -0.124 4.518 4.640 0.005 0.000 0.197 54 D C 1.959 178.296 176.300 0.061 0.000 0.987 54 D CA 1.277 55.292 54.000 0.026 0.000 0.829 54 D CB 0.165 40.954 40.800 -0.018 0.000 0.961 54 D HN 0.097 nan 8.370 nan 0.000 0.460 55 A N 0.419 123.257 122.820 0.030 0.000 1.873 55 A HA -0.103 4.220 4.320 0.005 0.000 0.215 55 A C 2.645 180.322 177.584 0.154 0.000 1.186 55 A CA 1.408 53.481 52.037 0.060 0.000 0.616 55 A CB -0.797 18.200 19.000 -0.004 0.000 0.823 55 A HN 0.205 nan 8.150 nan 0.000 0.442 56 V N -0.022 119.950 119.914 0.097 0.000 2.295 56 V HA -0.264 3.859 4.120 0.005 0.000 0.246 56 V C 3.070 179.219 176.094 0.092 0.000 1.049 56 V CA 2.004 64.355 62.300 0.086 0.000 1.024 56 V CB -1.289 30.565 31.823 0.052 0.000 0.648 56 V HN 0.619 nan 8.190 nan 0.000 0.447 57 A N -0.935 121.941 122.820 0.093 0.000 1.877 57 A HA -0.297 4.026 4.320 0.005 0.000 0.216 57 A C 1.980 179.625 177.584 0.102 0.000 1.186 57 A CA 2.077 54.160 52.037 0.077 0.000 0.620 57 A CB -0.988 18.055 19.000 0.072 0.000 0.822 57 A HN 0.746 nan 8.150 nan 0.000 0.443 58 W N 0.657 121.941 121.300 -0.026 0.000 2.358 58 W HA -0.110 4.548 4.660 -0.003 0.000 0.303 58 W C 2.403 178.905 176.519 -0.027 0.000 1.208 58 W CA 2.178 59.505 57.345 -0.029 0.000 1.274 58 W CB -0.158 29.278 29.460 -0.039 0.000 1.138 58 W HN 0.365 nan 8.180 nan 0.000 0.515 59 A N 0.645 123.557 122.820 0.154 0.000 1.877 59 A HA -0.229 4.094 4.320 0.005 0.000 0.216 59 A C 1.943 179.421 177.584 -0.176 0.000 1.186 59 A CA 2.058 54.069 52.037 -0.042 0.000 0.620 59 A CB -0.794 18.277 19.000 0.119 0.000 0.822 59 A HN 0.374 nan 8.150 nan 0.000 0.443 60 K N -0.666 119.679 120.400 -0.092 0.000 2.280 60 K HA -0.096 4.227 4.320 0.005 0.000 0.202 60 K C 1.917 178.429 176.600 -0.146 0.000 1.047 60 K CA 1.078 57.309 56.287 -0.094 0.000 0.942 60 K CB -0.033 32.440 32.500 -0.045 0.000 0.739 60 K HN 0.407 nan 8.250 nan 0.000 0.457 61 Q N 0.043 119.715 119.800 -0.214 0.000 2.432 61 Q HA -0.024 4.318 4.340 0.005 0.000 0.205 61 Q C 1.601 177.402 176.000 -0.332 0.000 0.945 61 Q CA 0.824 56.484 55.803 -0.238 0.000 0.924 61 Q CB 0.547 29.149 28.738 -0.227 0.000 1.016 61 Q HN 0.317 nan 8.270 nan 0.000 0.503 62 Q N -0.274 119.248 119.800 -0.463 0.000 2.339 62 Q HA 0.085 4.427 4.340 0.005 0.000 0.205 62 Q C 0.933 176.776 176.000 -0.263 0.000 0.925 62 Q CA 0.396 55.918 55.803 -0.468 0.000 0.898 62 Q CB 0.791 29.072 28.738 -0.762 0.000 1.013 62 Q HN 0.259 nan 8.270 nan 0.000 0.504 63 S N -0.944 114.634 115.700 -0.204 0.000 2.587 63 S HA 0.407 4.879 4.470 0.005 0.000 0.269 63 S C -0.382 174.162 174.600 -0.093 0.000 1.154 63 S CA -0.831 57.294 58.200 -0.125 0.000 0.824 63 S CB 0.761 63.900 63.200 -0.102 0.000 1.118 63 S HN 0.002 nan 8.310 nan 0.000 0.462 64 N N 0.694 119.354 118.700 -0.066 0.000 2.203 64 N HA 0.178 4.920 4.740 0.005 0.000 0.207 64 N C -1.019 174.470 175.510 -0.036 0.000 1.130 64 N CA 0.066 53.087 53.050 -0.049 0.000 0.861 64 N CB 0.282 38.744 38.487 -0.041 0.000 1.005 64 N HN 0.757 nan 8.380 nan 0.000 0.507 65 D N 0.668 121.047 120.400 -0.035 0.000 2.317 65 D HA 0.150 4.792 4.640 0.005 0.000 0.234 65 D C 1.270 177.559 176.300 -0.018 0.000 1.112 65 D CA -0.433 53.553 54.000 -0.023 0.000 0.840 65 D CB 1.255 42.043 40.800 -0.020 0.000 1.078 65 D HN -0.120 nan 8.370 nan 0.000 0.486 66 R N 3.332 123.825 120.500 -0.011 0.000 2.105 66 R HA -0.205 4.138 4.340 0.005 0.000 0.239 66 R C 1.710 178.010 176.300 0.001 0.000 1.135 66 R CA 1.769 57.866 56.100 -0.005 0.000 0.967 66 R CB -0.108 30.191 30.300 -0.002 0.000 0.861 66 R HN 0.557 nan 8.270 nan 0.000 0.442 67 A N 0.562 123.383 122.820 0.001 0.000 1.865 67 A HA -0.267 4.056 4.320 0.005 0.000 0.217 67 A C 2.083 179.671 177.584 0.008 0.000 1.191 67 A CA 1.687 53.727 52.037 0.006 0.000 0.623 67 A CB -0.741 18.262 19.000 0.005 0.000 0.826 67 A HN 0.577 nan 8.150 nan 0.000 0.444 68 Q N -0.746 119.055 119.800 0.001 0.000 2.224 68 Q HA -0.209 4.133 4.340 0.005 0.000 0.203 68 Q C 2.134 178.138 176.000 0.007 0.000 0.970 68 Q CA 1.461 57.265 55.803 0.003 0.000 0.865 68 Q CB -0.138 28.593 28.738 -0.011 0.000 0.922 68 Q HN 0.805 nan 8.270 nan 0.000 0.445 69 Q N 0.064 119.864 119.800 -0.000 0.000 2.079 69 Q HA -0.136 4.207 4.340 0.005 0.000 0.200 69 Q C 2.105 178.126 176.000 0.034 0.000 0.974 69 Q CA 1.351 57.158 55.803 0.007 0.000 0.840 69 Q CB -0.032 28.702 28.738 -0.005 0.000 0.898 69 Q HN 0.481 nan 8.270 nan 0.000 0.430 70 I N 0.107 120.694 120.570 0.028 0.000 2.286 70 I HA -0.249 3.924 4.170 0.005 0.000 0.248 70 I C 2.192 178.333 176.117 0.041 0.000 1.115 70 I CA 0.826 62.145 61.300 0.033 0.000 1.392 70 I CB -0.246 37.769 38.000 0.025 0.000 1.065 70 I HN 0.038 nan 8.210 nan 0.000 0.418 71 V N 0.637 120.575 119.914 0.040 0.000 2.307 71 V HA -0.264 3.858 4.120 0.005 0.000 0.245 71 V C 2.075 178.211 176.094 0.070 0.000 1.045 71 V CA 1.925 64.252 62.300 0.044 0.000 1.024 71 V CB -0.612 31.233 31.823 0.037 0.000 0.651 71 V HN 0.370 nan 8.190 nan 0.000 0.449 72 D N 0.397 120.859 120.400 0.104 0.000 2.144 72 D HA -0.112 4.531 4.640 0.005 0.000 0.199 72 D C 2.209 178.646 176.300 0.228 0.000 0.984 72 D CA 1.623 55.754 54.000 0.218 0.000 0.834 72 D CB -0.279 40.666 40.800 0.242 0.000 0.955 72 D HN 0.431 nan 8.370 nan 0.000 0.465 73 A N 0.271 123.183 122.820 0.153 0.000 1.873 73 A HA -0.150 4.172 4.320 0.005 0.000 0.215 73 A C 2.387 180.000 177.584 0.050 0.000 1.186 73 A CA 2.041 54.149 52.037 0.117 0.000 0.616 73 A CB -0.897 18.152 19.000 0.083 0.000 0.823 73 A HN 0.198 nan 8.150 nan 0.000 0.442 74 T N 0.238 114.814 114.554 0.036 0.000 2.746 74 T HA -0.119 4.233 4.350 0.005 0.000 0.267 74 T C 1.512 176.199 174.700 -0.021 0.000 1.039 74 T CA 1.582 63.688 62.100 0.009 0.000 1.142 74 T CB -0.399 68.478 68.868 0.015 0.000 0.866 74 T HN 0.454 nan 8.240 nan 0.000 0.444 75 D N 0.726 121.114 120.400 -0.019 0.000 2.117 75 D HA -0.037 4.606 4.640 0.005 0.000 0.198 75 D C 2.184 178.390 176.300 -0.158 0.000 0.982 75 D CA 1.000 54.959 54.000 -0.068 0.000 0.828 75 D CB -0.236 40.540 40.800 -0.041 0.000 0.967 75 D HN 0.191 nan 8.370 nan 0.000 0.464 76 K N 0.611 120.910 120.400 -0.169 0.000 2.147 76 K HA -0.091 4.232 4.320 0.005 0.000 0.205 76 K C 1.912 178.356 176.600 -0.260 0.000 1.049 76 K CA 0.417 56.503 56.287 -0.335 0.000 0.936 76 K CB -0.465 31.817 32.500 -0.364 0.000 0.722 76 K HN 0.039 nan 8.250 nan 0.000 0.446 77 L N 0.254 121.390 121.223 -0.144 0.000 2.017 77 L HA 0.002 4.344 4.340 0.005 0.000 0.208 77 L C 2.059 178.851 176.870 -0.130 0.000 1.073 77 L CA 2.180 56.951 54.840 -0.115 0.000 0.745 77 L CB -1.089 40.940 42.059 -0.050 0.000 0.894 77 L HN 0.194 nan 8.230 nan 0.000 0.432 78 A N -1.060 121.690 122.820 -0.116 0.000 1.908 78 A HA -0.173 4.150 4.320 0.005 0.000 0.218 78 A C 2.265 179.760 177.584 -0.148 0.000 1.181 78 A CA 2.188 54.167 52.037 -0.097 0.000 0.627 78 A CB -1.155 17.800 19.000 -0.076 0.000 0.818 78 A HN 0.333 nan 8.150 nan 0.000 0.445 79 V N 0.748 120.483 119.914 -0.299 0.000 2.427 79 V HA -0.217 3.905 4.120 0.005 0.000 0.248 79 V C 2.251 178.135 176.094 -0.349 0.000 1.051 79 V CA 1.996 63.971 62.300 -0.541 0.000 1.048 79 V CB -0.962 30.361 31.823 -0.832 0.000 0.666 79 V HN 0.537 nan 8.190 nan 0.000 0.456 80 N N 0.324 118.849 118.700 -0.292 0.000 2.166 80 N HA -0.083 4.660 4.740 0.005 0.000 0.186 80 N C 1.733 177.125 175.510 -0.197 0.000 1.019 80 N CA 1.495 54.403 53.050 -0.236 0.000 0.856 80 N CB -0.307 38.044 38.487 -0.226 0.000 0.993 80 N HN 0.433 nan 8.380 nan 0.000 0.426 81 I N 0.244 120.706 120.570 -0.181 0.000 2.315 81 I HA -0.129 4.044 4.170 0.005 0.000 0.248 81 I C 2.315 178.395 176.117 -0.061 0.000 1.117 81 I CA 1.016 62.213 61.300 -0.170 0.000 1.404 81 I CB -0.515 37.431 38.000 -0.090 0.000 1.071 81 I HN 0.138 nan 8.210 nan 0.000 0.419 82 G N 0.988 109.794 108.800 0.009 0.000 2.422 82 G HA2 -0.202 3.761 3.960 0.005 0.000 0.218 82 G HA3 -0.202 3.761 3.960 0.005 0.000 0.218 82 G C 1.544 176.507 174.900 0.106 0.000 1.146 82 G CA 0.374 45.550 45.100 0.127 0.000 0.769 82 G HN 0.137 nan 8.290 nan 0.000 0.547 83 L N 0.746 122.007 121.223 0.065 0.000 2.046 83 L HA 0.004 4.347 4.340 0.005 0.000 0.208 83 L C 2.742 179.601 176.870 -0.019 0.000 1.077 83 L CA 1.288 56.144 54.840 0.026 0.000 0.747 83 L CB -0.591 41.445 42.059 -0.039 0.000 0.896 83 L HN 0.149 nan 8.230 nan 0.000 0.432 84 E N -0.524 119.640 120.200 -0.060 0.000 2.106 84 E HA -0.133 4.220 4.350 0.005 0.000 0.192 84 E C 2.392 178.982 176.600 -0.016 0.000 0.984 84 E CA 1.048 57.410 56.400 -0.062 0.000 0.806 84 E CB -0.140 29.479 29.700 -0.134 0.000 0.750 84 E HN 0.479 nan 8.360 nan 0.000 0.458 85 I N 0.738 121.308 120.570 -0.000 0.000 2.252 85 I HA -0.226 3.947 4.170 0.005 0.000 0.245 85 I C 2.302 178.426 176.117 0.011 0.000 1.102 85 I CA 0.699 62.012 61.300 0.022 0.000 1.385 85 I CB -0.230 37.791 38.000 0.035 0.000 1.064 85 I HN 0.029 nan 8.210 nan 0.000 0.414 86 L N 0.577 121.803 121.223 0.004 0.000 2.353 86 L HA -0.178 4.165 4.340 0.005 0.000 0.220 86 L C 2.223 179.089 176.870 -0.007 0.000 1.133 86 L CA 1.154 55.989 54.840 -0.009 0.000 0.798 86 L CB -0.474 41.575 42.059 -0.016 0.000 0.922 86 L HN 0.223 nan 8.230 nan 0.000 0.445 87 K N -0.118 120.280 120.400 -0.003 0.000 2.366 87 K HA 0.010 4.333 4.320 0.005 0.000 0.198 87 K C 1.604 178.204 176.600 0.000 0.000 1.044 87 K CA 0.731 57.016 56.287 -0.004 0.000 0.973 87 K CB 0.215 32.711 32.500 -0.007 0.000 0.767 87 K HN 0.327 nan 8.250 nan 0.000 0.475 88 L N 0.395 121.621 121.223 0.006 0.000 2.731 88 L HA 0.148 4.491 4.340 0.005 0.000 0.240 88 L C 0.173 177.050 176.870 0.012 0.000 1.120 88 L CA -0.367 54.479 54.840 0.010 0.000 0.913 88 L CB 0.936 43.005 42.059 0.018 0.000 1.213 88 L HN -0.106 nan 8.230 nan 0.000 0.515 89 V N -3.825 116.094 119.914 0.009 0.000 2.680 89 V HA 0.492 4.615 4.120 0.005 0.000 0.309 89 V C -2.082 174.013 176.094 0.001 0.000 1.052 89 V CA -1.376 60.931 62.300 0.010 0.000 0.908 89 V CB 1.858 33.690 31.823 0.014 0.000 1.001 89 V HN -0.142 nan 8.190 nan 0.000 0.431 90 P HA 0.196 nan 4.420 nan 0.000 0.235 90 P C 0.826 178.122 177.300 -0.007 0.000 1.177 90 P CA 1.029 64.128 63.100 -0.001 0.000 0.785 90 P CB 0.524 32.227 31.700 0.005 0.000 0.885 91 G N 0.520 109.318 108.800 -0.004 0.000 2.975 91 G HA2 0.308 4.271 3.960 0.005 0.000 0.159 91 G HA3 0.308 4.271 3.960 0.005 0.000 0.159 91 G C 0.018 174.895 174.900 -0.040 0.000 1.525 91 G CA -0.484 44.611 45.100 -0.009 0.000 1.075 91 G HN 0.034 nan 8.290 nan 0.000 0.574 92 R N -1.292 119.181 120.500 -0.045 0.000 2.758 92 R HA 0.600 4.943 4.340 0.005 0.000 0.265 92 R C -1.344 174.909 176.300 -0.078 0.000 1.016 92 R CA -0.705 55.339 56.100 -0.094 0.000 1.040 92 R CB 1.989 32.211 30.300 -0.130 0.000 1.152 92 R HN 0.345 nan 8.270 nan 0.000 0.503 93 I N -0.160 120.336 120.570 -0.124 0.000 2.474 93 I HA 0.263 4.435 4.170 0.005 0.000 0.294 93 I C -0.901 175.153 176.117 -0.105 0.000 1.005 93 I CA -0.092 61.154 61.300 -0.090 0.000 1.113 93 I CB 2.210 40.156 38.000 -0.090 0.000 1.289 93 I HN 0.415 nan 8.210 nan 0.000 0.436 94 S N 4.596 120.267 115.700 -0.047 0.000 2.442 94 S HA 0.638 5.111 4.470 0.005 0.000 0.297 94 S C -0.524 174.069 174.600 -0.012 0.000 1.131 94 S CA -0.438 57.739 58.200 -0.037 0.000 1.092 94 S CB 0.895 64.091 63.200 -0.008 0.000 0.998 94 S HN 0.689 nan 8.310 nan 0.000 0.478 95 T N 2.771 117.324 114.554 -0.002 0.000 2.812 95 T HA 0.333 4.686 4.350 0.005 0.000 0.282 95 T C -0.409 174.289 174.700 -0.003 0.000 0.990 95 T CA -0.619 61.499 62.100 0.031 0.000 0.960 95 T CB 1.443 70.398 68.868 0.146 0.000 0.948 95 T HN 0.625 nan 8.240 nan 0.000 0.438 96 E N 2.643 122.817 120.200 -0.043 0.000 2.249 96 E HA 0.456 4.808 4.350 0.005 0.000 0.280 96 E C 0.252 176.817 176.600 -0.059 0.000 1.016 96 E CA -0.853 55.504 56.400 -0.073 0.000 0.830 96 E CB 0.802 30.402 29.700 -0.165 0.000 1.081 96 E HN 0.520 nan 8.360 nan 0.000 0.395 97 V N 1.867 121.756 119.914 -0.043 0.000 2.881 97 V HA 0.160 4.283 4.120 0.005 0.000 0.303 97 V C 0.439 176.515 176.094 -0.031 0.000 1.070 97 V CA -0.912 61.371 62.300 -0.029 0.000 1.074 97 V CB 1.290 33.099 31.823 -0.022 0.000 1.012 97 V HN 0.771 nan 8.190 nan 0.000 0.482 98 D N 2.572 122.963 120.400 -0.016 0.000 2.570 98 D HA 0.034 4.677 4.640 0.005 0.000 0.243 98 D C 1.142 177.448 176.300 0.011 0.000 1.171 98 D CA 0.973 54.972 54.000 -0.000 0.000 0.879 98 D CB 1.382 42.187 40.800 0.010 0.000 1.143 98 D HN 0.939 nan 8.370 nan 0.000 0.511 99 A N 5.314 128.155 122.820 0.035 0.000 2.121 99 A HA -0.156 4.167 4.320 0.005 0.000 0.218 99 A C 2.055 179.665 177.584 0.044 0.000 1.154 99 A CA 0.837 52.910 52.037 0.061 0.000 0.679 99 A CB -0.096 19.006 19.000 0.170 0.000 0.795 99 A HN 0.673 nan 8.150 nan 0.000 0.458 100 R N -0.516 120.016 120.500 0.054 0.000 2.285 100 R HA 0.063 4.406 4.340 0.005 0.000 0.213 100 R C 0.789 177.125 176.300 0.060 0.000 1.068 100 R CA 0.741 56.882 56.100 0.067 0.000 1.004 100 R CB -0.267 30.071 30.300 0.063 0.000 0.873 100 R HN 0.514 nan 8.270 nan 0.000 0.467 101 L N -0.333 120.906 121.223 0.026 0.000 2.628 101 L HA 0.155 4.498 4.340 0.005 0.000 0.229 101 L C 1.444 178.297 176.870 -0.028 0.000 1.137 101 L CA -0.057 54.794 54.840 0.018 0.000 0.909 101 L CB 0.280 42.344 42.059 0.008 0.000 1.137 101 L HN 0.027 nan 8.230 nan 0.000 0.470 102 S N -0.036 115.600 115.700 -0.108 0.000 2.402 102 S HA -0.183 4.290 4.470 0.005 0.000 0.233 102 S C 1.130 175.491 174.600 -0.398 0.000 1.030 102 S CA 1.621 59.639 58.200 -0.304 0.000 1.003 102 S CB -0.271 62.628 63.200 -0.502 0.000 0.813 102 S HN 0.479 nan 8.310 nan 0.000 0.477 103 Y N 0.479 120.798 120.300 0.031 0.000 2.607 103 Y HA 0.393 4.946 4.550 0.005 0.000 0.266 103 Y C 0.223 176.142 175.900 0.032 0.000 1.178 103 Y CA -0.863 57.259 58.100 0.037 0.000 1.226 103 Y CB 0.378 38.864 38.460 0.043 0.000 1.144 103 Y HN 0.039 nan 8.280 nan 0.000 0.528 104 D N -0.505 119.957 120.400 0.103 0.000 2.440 104 D HA 0.161 4.804 4.640 0.005 0.000 0.252 104 D C 0.723 177.037 176.300 0.024 0.000 1.180 104 D CA 0.041 54.084 54.000 0.071 0.000 0.894 104 D CB 1.448 42.286 40.800 0.065 0.000 1.111 104 D HN 0.052 nan 8.370 nan 0.000 0.544 105 T N 2.305 116.869 114.554 0.017 0.000 2.684 105 T HA -0.144 4.208 4.350 0.005 0.000 0.267 105 T C 1.547 176.237 174.700 -0.016 0.000 1.036 105 T CA 0.989 63.078 62.100 -0.019 0.000 1.148 105 T CB 0.228 69.079 68.868 -0.028 0.000 0.863 105 T HN 0.402 nan 8.240 nan 0.000 0.436 106 E N 1.240 121.440 120.200 -0.000 0.000 2.058 106 E HA -0.071 4.282 4.350 0.005 0.000 0.194 106 E C 2.573 179.173 176.600 0.001 0.000 0.997 106 E CA 1.309 57.709 56.400 -0.000 0.000 0.801 106 E CB -0.610 29.095 29.700 0.009 0.000 0.746 106 E HN 0.509 nan 8.360 nan 0.000 0.450 107 A N 0.831 123.656 122.820 0.008 0.000 1.972 107 A HA -0.123 4.200 4.320 0.005 0.000 0.219 107 A C 2.486 180.070 177.584 -0.000 0.000 1.169 107 A CA 1.679 53.721 52.037 0.009 0.000 0.635 107 A CB -0.384 18.627 19.000 0.018 0.000 0.810 107 A HN 0.159 nan 8.150 nan 0.000 0.446 108 S N -0.336 115.358 115.700 -0.009 0.000 2.383 108 S HA -0.044 4.428 4.470 0.005 0.000 0.227 108 S C 1.783 176.370 174.600 -0.022 0.000 1.026 108 S CA 1.219 59.407 58.200 -0.021 0.000 0.981 108 S CB -0.403 62.774 63.200 -0.038 0.000 0.818 108 S HN 0.553 nan 8.310 nan 0.000 0.472 109 I N 1.598 122.154 120.570 -0.024 0.000 2.226 109 I HA -0.212 3.961 4.170 0.005 0.000 0.245 109 I C 2.662 178.772 176.117 -0.012 0.000 1.100 109 I CA 1.092 62.378 61.300 -0.023 0.000 1.374 109 I CB -0.434 37.551 38.000 -0.025 0.000 1.057 109 I HN 0.264 nan 8.210 nan 0.000 0.413 110 A N 0.547 123.364 122.820 -0.006 0.000 1.902 110 A HA -0.265 4.058 4.320 0.005 0.000 0.217 110 A C 2.264 179.850 177.584 0.004 0.000 1.181 110 A CA 1.953 53.990 52.037 0.001 0.000 0.623 110 A CB -0.439 18.564 19.000 0.005 0.000 0.818 110 A HN 0.222 nan 8.150 nan 0.000 0.443 111 K N 0.131 120.532 120.400 0.002 0.000 2.057 111 K HA 0.056 4.379 4.320 0.005 0.000 0.206 111 K C 2.001 178.603 176.600 0.003 0.000 1.050 111 K CA 1.518 57.807 56.287 0.003 0.000 0.935 111 K CB -0.583 31.917 32.500 0.000 0.000 0.715 111 K HN 0.330 nan 8.250 nan 0.000 0.439 112 A N 0.857 123.676 122.820 -0.003 0.000 1.902 112 A HA -0.186 4.137 4.320 0.005 0.000 0.217 112 A C 1.951 179.539 177.584 0.007 0.000 1.181 112 A CA 1.871 53.907 52.037 -0.001 0.000 0.623 112 A CB -0.441 18.551 19.000 -0.014 0.000 0.818 112 A HN 0.345 nan 8.150 nan 0.000 0.443 113 K N -1.031 119.371 120.400 0.004 0.000 2.148 113 K HA -0.145 4.177 4.320 0.005 0.000 0.204 113 K C 2.301 178.911 176.600 0.018 0.000 1.050 113 K CA 1.371 57.663 56.287 0.009 0.000 0.942 113 K CB -0.104 32.399 32.500 0.005 0.000 0.724 113 K HN 0.333 nan 8.250 nan 0.000 0.446 114 R N 1.625 122.135 120.500 0.017 0.000 2.075 114 R HA -0.041 4.301 4.340 0.005 0.000 0.232 114 R C 1.884 178.191 176.300 0.013 0.000 1.126 114 R CA 1.348 57.460 56.100 0.021 0.000 0.963 114 R CB -0.627 29.686 30.300 0.022 0.000 0.858 114 R HN 0.128 nan 8.270 nan 0.000 0.435 115 L N -0.071 121.160 121.223 0.013 0.000 2.056 115 L HA -0.136 4.207 4.340 0.005 0.000 0.207 115 L C 2.186 179.106 176.870 0.083 0.000 1.078 115 L CA 0.761 55.608 54.840 0.012 0.000 0.749 115 L CB -0.462 41.625 42.059 0.046 0.000 0.901 115 L HN 0.191 nan 8.230 nan 0.000 0.433 116 I N 0.406 121.033 120.570 0.094 0.000 2.226 116 I HA -0.277 3.895 4.170 0.005 0.000 0.245 116 I C 2.592 178.761 176.117 0.087 0.000 1.100 116 I CA 1.398 62.766 61.300 0.113 0.000 1.374 116 I CB -0.855 37.171 38.000 0.043 0.000 1.057 116 I HN 0.248 nan 8.210 nan 0.000 0.413 117 K N 1.587 122.013 120.400 0.044 0.000 2.032 117 K HA -0.144 4.179 4.320 0.005 0.000 0.209 117 K C 2.083 178.687 176.600 0.007 0.000 1.048 117 K CA 1.523 57.829 56.287 0.032 0.000 0.927 117 K CB -0.525 31.996 32.500 0.035 0.000 0.712 117 K HN 0.266 nan 8.250 nan 0.000 0.441 118 L N -0.623 120.569 121.223 -0.053 0.000 2.046 118 L HA -0.187 4.156 4.340 0.005 0.000 0.208 118 L C 2.218 178.963 176.870 -0.209 0.000 1.077 118 L CA 1.359 56.086 54.840 -0.189 0.000 0.747 118 L CB -0.570 41.285 42.059 -0.342 0.000 0.896 118 L HN 0.187 nan 8.230 nan 0.000 0.432 119 Y N 0.585 120.824 120.300 -0.102 0.000 2.181 119 Y HA -0.199 4.354 4.550 0.006 0.000 0.288 119 Y C 2.606 178.462 175.900 -0.073 0.000 1.146 119 Y CA 1.286 59.329 58.100 -0.095 0.000 1.164 119 Y CB -0.457 37.953 38.460 -0.083 0.000 0.982 119 Y HN 0.255 nan 8.280 nan 0.000 0.515 120 N N 0.070 118.833 118.700 0.106 0.000 2.166 120 N HA -0.155 4.588 4.740 0.005 0.000 0.186 120 N C 1.239 176.765 175.510 0.026 0.000 1.019 120 N CA 1.519 54.600 53.050 0.052 0.000 0.856 120 N CB -0.498 38.011 38.487 0.037 0.000 0.993 120 N HN 0.333 nan 8.380 nan 0.000 0.426 121 D N 0.395 120.801 120.400 0.011 0.000 2.263 121 D HA -0.029 4.613 4.640 0.005 0.000 0.208 121 D C 1.234 177.526 176.300 -0.013 0.000 0.971 121 D CA 0.580 54.585 54.000 0.008 0.000 0.867 121 D CB -0.101 40.712 40.800 0.021 0.000 0.929 121 D HN 0.261 nan 8.370 nan 0.000 0.492 122 A N -0.599 122.200 122.820 -0.036 0.000 2.275 122 A HA 0.457 4.780 4.320 0.005 0.000 0.212 122 A C 1.709 179.289 177.584 -0.005 0.000 1.201 122 A CA 0.856 52.867 52.037 -0.043 0.000 0.843 122 A CB -0.012 18.941 19.000 -0.079 0.000 0.873 122 A HN 0.208 nan 8.150 nan 0.000 0.492 123 G N -0.877 107.928 108.800 0.009 0.000 2.141 123 G HA2 -0.168 3.795 3.960 0.005 0.000 0.231 123 G HA3 -0.168 3.795 3.960 0.005 0.000 0.231 123 G C -0.091 174.817 174.900 0.013 0.000 0.984 123 G CA 0.138 45.244 45.100 0.010 0.000 0.660 123 G HN 0.307 nan 8.290 nan 0.000 0.525 124 I N 2.328 122.919 120.570 0.034 0.000 2.331 124 I HA 0.439 4.612 4.170 0.005 0.000 0.292 124 I C 1.214 177.327 176.117 -0.007 0.000 0.998 124 I CA -0.647 60.663 61.300 0.018 0.000 1.267 124 I CB 1.020 39.053 38.000 0.054 0.000 1.386 124 I HN 0.369 nan 8.210 nan 0.000 0.476 125 S N 4.831 120.509 115.700 -0.038 0.000 2.632 125 S HA 0.263 4.736 4.470 0.005 0.000 0.267 125 S C 0.909 175.455 174.600 -0.089 0.000 1.276 125 S CA -0.611 57.561 58.200 -0.048 0.000 0.998 125 S CB 0.910 64.085 63.200 -0.042 0.000 0.953 125 S HN 0.533 nan 8.310 nan 0.000 0.547 126 N N 1.978 120.628 118.700 -0.084 0.000 2.272 126 N HA -0.124 4.619 4.740 0.005 0.000 0.185 126 N C 1.256 176.669 175.510 -0.162 0.000 1.014 126 N CA 1.438 54.416 53.050 -0.119 0.000 0.870 126 N CB -0.554 37.881 38.487 -0.088 0.000 0.975 126 N HN 0.861 nan 8.380 nan 0.000 0.433 127 D N -0.262 120.058 120.400 -0.134 0.000 2.378 127 D HA -0.126 4.516 4.640 0.005 0.000 0.222 127 D C 0.860 177.056 176.300 -0.173 0.000 0.980 127 D CA 0.538 54.448 54.000 -0.149 0.000 0.907 127 D CB 0.048 40.794 40.800 -0.090 0.000 0.899 127 D HN 0.168 nan 8.370 nan 0.000 0.527 128 R N -0.010 120.379 120.500 -0.184 0.000 2.397 128 R HA 0.367 4.710 4.340 0.005 0.000 0.241 128 R C 0.276 176.412 176.300 -0.273 0.000 0.914 128 R CA -0.133 55.852 56.100 -0.193 0.000 1.071 128 R CB 0.949 31.151 30.300 -0.163 0.000 1.116 128 R HN 0.282 nan 8.270 nan 0.000 0.524 129 I N 0.777 121.158 120.570 -0.314 0.000 2.785 129 I HA 0.386 4.559 4.170 0.005 0.000 0.302 129 I C -0.572 175.366 176.117 -0.298 0.000 1.069 129 I CA -0.872 60.209 61.300 -0.364 0.000 1.045 129 I CB 2.438 40.151 38.000 -0.479 0.000 1.236 129 I HN -0.303 nan 8.210 nan 0.000 0.429 130 L N 5.524 126.604 121.223 -0.237 0.000 2.406 130 L HA 0.489 4.832 4.340 0.005 0.000 0.272 130 L C -0.909 175.898 176.870 -0.105 0.000 0.980 130 L CA -0.773 53.962 54.840 -0.175 0.000 0.831 130 L CB 1.950 43.934 42.059 -0.125 0.000 1.253 130 L HN 0.359 nan 8.230 nan 0.000 0.406 131 I N 3.476 123.999 120.570 -0.079 0.000 2.352 131 I HA 0.182 4.354 4.170 0.005 0.000 0.290 131 I C 0.345 176.446 176.117 -0.026 0.000 1.036 131 I CA -0.094 61.182 61.300 -0.040 0.000 1.336 131 I CB 1.227 39.207 38.000 -0.032 0.000 1.407 131 I HN 0.559 nan 8.210 nan 0.000 0.497 132 K N 6.732 127.121 120.400 -0.019 0.000 2.234 132 K HA 0.620 4.943 4.320 0.005 0.000 0.277 132 K C -1.395 175.195 176.600 -0.016 0.000 1.038 132 K CA -0.476 55.806 56.287 -0.008 0.000 0.888 132 K CB 0.773 33.269 32.500 -0.006 0.000 1.091 132 K HN 0.348 nan 8.250 nan 0.000 0.467 133 L N 2.640 123.855 121.223 -0.013 0.000 2.371 133 L HA 0.533 4.875 4.340 0.005 0.000 0.262 133 L C -0.410 176.445 176.870 -0.025 0.000 1.006 133 L CA -0.850 53.973 54.840 -0.027 0.000 0.818 133 L CB 1.690 43.719 42.059 -0.051 0.000 1.354 133 L HN 0.631 nan 8.230 nan 0.000 0.415 134 A N 0.255 123.053 122.820 -0.037 0.000 2.425 134 A HA 0.419 4.742 4.320 0.005 0.000 0.249 134 A C 0.601 178.134 177.584 -0.085 0.000 1.084 134 A CA -0.152 51.853 52.037 -0.053 0.000 0.781 134 A CB 0.034 18.987 19.000 -0.079 0.000 1.019 134 A HN 0.712 nan 8.150 nan 0.000 0.490 135 S N 1.849 117.506 115.700 -0.071 0.000 3.227 135 S HA 0.127 4.599 4.470 0.005 0.000 0.249 135 S C 0.922 175.504 174.600 -0.030 0.000 1.322 135 S CA 0.386 58.550 58.200 -0.059 0.000 1.253 135 S CB -1.251 61.929 63.200 -0.034 0.000 1.076 135 S HN 0.963 nan 8.310 nan 0.000 0.471 136 T N -1.743 112.769 114.554 -0.069 0.000 2.816 136 T HA 0.149 4.502 4.350 0.005 0.000 0.282 136 T C 0.979 175.648 174.700 -0.052 0.000 0.993 136 T CA -0.878 61.222 62.100 -0.000 0.000 0.994 136 T CB 0.693 69.518 68.868 -0.072 0.000 1.025 136 T HN 0.541 nan 8.240 nan 0.000 0.529 137 W N 0.887 122.053 121.300 -0.223 0.000 2.338 137 W HA -0.197 4.466 4.660 0.005 0.000 0.304 137 W C 1.694 178.071 176.519 -0.237 0.000 1.212 137 W CA 1.555 58.625 57.345 -0.459 0.000 1.264 137 W CB -0.286 28.920 29.460 -0.424 0.000 1.142 137 W HN 0.709 nan 8.180 nan 0.000 0.512 138 Q N -0.102 119.683 119.800 -0.024 0.000 2.124 138 Q HA -0.060 4.283 4.340 0.005 0.000 0.202 138 Q C 2.537 178.432 176.000 -0.176 0.000 0.977 138 Q CA 2.183 57.939 55.803 -0.078 0.000 0.850 138 Q CB -1.257 27.515 28.738 0.056 0.000 0.901 138 Q HN 0.342 nan 8.270 nan 0.000 0.429 139 G N 0.014 108.709 108.800 -0.174 0.000 2.403 139 G HA2 -0.161 3.802 3.960 0.005 0.000 0.216 139 G HA3 -0.161 3.802 3.960 0.005 0.000 0.216 139 G C 1.394 176.163 174.900 -0.218 0.000 1.154 139 G CA 0.456 45.455 45.100 -0.169 0.000 0.784 139 G HN 0.300 nan 8.290 nan 0.000 0.538 140 I N 0.129 120.508 120.570 -0.318 0.000 2.252 140 I HA -0.105 4.068 4.170 0.005 0.000 0.245 140 I C 2.916 178.777 176.117 -0.427 0.000 1.102 140 I CA 0.650 61.720 61.300 -0.384 0.000 1.385 140 I CB -0.103 37.574 38.000 -0.539 0.000 1.064 140 I HN 0.009 nan 8.210 nan 0.000 0.414 141 R N 0.906 121.082 120.500 -0.539 0.000 2.092 141 R HA -0.064 4.279 4.340 0.005 0.000 0.231 141 R C 2.325 178.477 176.300 -0.247 0.000 1.119 141 R CA 1.443 57.279 56.100 -0.440 0.000 0.970 141 R CB -0.752 29.276 30.300 -0.453 0.000 0.864 141 R HN 0.368 nan 8.270 nan 0.000 0.440 142 A N 1.300 123.998 122.820 -0.203 0.000 1.873 142 A HA -0.047 4.276 4.320 0.005 0.000 0.215 142 A C 2.401 179.916 177.584 -0.115 0.000 1.186 142 A CA 1.731 53.691 52.037 -0.128 0.000 0.616 142 A CB -0.557 18.381 19.000 -0.103 0.000 0.823 142 A HN 0.330 nan 8.150 nan 0.000 0.442 143 A N -0.359 122.382 122.820 -0.131 0.000 1.933 143 A HA -0.170 4.153 4.320 0.005 0.000 0.218 143 A C 1.998 179.525 177.584 -0.096 0.000 1.175 143 A CA 1.816 53.793 52.037 -0.100 0.000 0.628 143 A CB -0.533 18.408 19.000 -0.098 0.000 0.814 143 A HN 0.695 nan 8.150 nan 0.000 0.444 144 E N -0.745 119.374 120.200 -0.134 0.000 2.085 144 E HA -0.308 4.045 4.350 0.005 0.000 0.194 144 E C 2.157 178.707 176.600 -0.082 0.000 0.994 144 E CA 1.616 57.945 56.400 -0.117 0.000 0.801 144 E CB -0.125 29.479 29.700 -0.160 0.000 0.743 144 E HN 0.602 nan 8.360 nan 0.000 0.453 145 Q N 0.653 120.402 119.800 -0.085 0.000 2.046 145 Q HA -0.102 4.240 4.340 0.005 0.000 0.200 145 Q C 2.167 178.140 176.000 -0.045 0.000 0.975 145 Q CA 1.543 57.310 55.803 -0.060 0.000 0.836 145 Q CB -0.346 28.356 28.738 -0.059 0.000 0.896 145 Q HN 0.413 nan 8.270 nan 0.000 0.428 146 L N 0.522 121.716 121.223 -0.048 0.000 2.042 146 L HA -0.194 4.149 4.340 0.005 0.000 0.210 146 L C 2.414 179.267 176.870 -0.029 0.000 1.076 146 L CA 1.415 56.233 54.840 -0.037 0.000 0.749 146 L CB -0.548 41.487 42.059 -0.040 0.000 0.893 146 L HN 0.263 nan 8.230 nan 0.000 0.432 147 E N 0.512 120.696 120.200 -0.026 0.000 2.118 147 E HA -0.228 4.125 4.350 0.005 0.000 0.195 147 E C 2.120 178.716 176.600 -0.007 0.000 0.992 147 E CA 1.207 57.602 56.400 -0.007 0.000 0.804 147 E CB -0.148 29.553 29.700 0.003 0.000 0.741 147 E HN 0.504 nan 8.360 nan 0.000 0.458 148 K N 0.603 120.993 120.400 -0.016 0.000 2.283 148 K HA -0.097 4.226 4.320 0.005 0.000 0.202 148 K C 1.435 178.027 176.600 -0.012 0.000 1.048 148 K CA 0.754 57.033 56.287 -0.013 0.000 0.948 148 K CB 0.034 32.523 32.500 -0.019 0.000 0.742 148 K HN 0.155 nan 8.250 nan 0.000 0.458 149 E N -0.281 119.910 120.200 -0.015 0.000 2.419 149 E HA 0.069 4.422 4.350 0.005 0.000 0.190 149 E C 0.408 176.999 176.600 -0.016 0.000 1.040 149 E CA 0.074 56.465 56.400 -0.014 0.000 0.900 149 E CB 0.666 30.357 29.700 -0.016 0.000 1.054 149 E HN 0.428 nan 8.360 nan 0.000 0.462 150 G N 1.783 110.574 108.800 -0.015 0.000 2.136 150 G HA2 -0.281 3.681 3.960 0.005 0.000 0.242 150 G HA3 -0.281 3.681 3.960 0.005 0.000 0.242 150 G C 0.159 175.036 174.900 -0.038 0.000 0.989 150 G CA -0.129 44.959 45.100 -0.021 0.000 0.682 150 G HN 0.284 nan 8.290 nan 0.000 0.522 151 I N 1.491 122.038 120.570 -0.038 0.000 2.354 151 I HA 0.262 4.435 4.170 0.005 0.000 0.286 151 I C -0.278 175.802 176.117 -0.062 0.000 1.007 151 I CA -0.975 60.291 61.300 -0.056 0.000 1.167 151 I CB 1.025 38.999 38.000 -0.042 0.000 1.320 151 I HN -0.024 nan 8.210 nan 0.000 0.458 152 N N 5.490 124.121 118.700 -0.115 0.000 2.529 152 N HA 0.329 5.072 4.740 0.005 0.000 0.278 152 N C -0.828 174.626 175.510 -0.095 0.000 1.146 152 N CA -0.214 52.759 53.050 -0.128 0.000 0.980 152 N CB 1.619 39.860 38.487 -0.411 0.000 1.124 152 N HN 0.487 nan 8.380 nan 0.000 0.458 153 C N 1.090 120.392 119.300 0.003 0.000 2.614 153 C HA 0.417 4.880 4.460 0.005 0.000 0.320 153 C C 0.422 175.454 174.990 0.071 0.000 1.200 153 C CA -0.949 58.075 59.018 0.011 0.000 1.700 153 C CB 1.320 29.059 27.740 -0.002 0.000 2.275 153 C HN 0.660 nan 8.230 nan 0.000 0.492 154 N N 2.126 120.852 118.700 0.043 0.000 2.511 154 N HA 0.308 5.051 4.740 0.005 0.000 0.249 154 N C -1.282 174.255 175.510 0.045 0.000 0.971 154 N CA -0.318 52.774 53.050 0.070 0.000 0.938 154 N CB 0.500 39.020 38.487 0.056 0.000 1.131 154 N HN 0.549 nan 8.380 nan 0.000 0.505 155 L N 2.872 124.120 121.223 0.043 0.000 2.295 155 L HA 0.267 4.610 4.340 0.005 0.000 0.288 155 L C 1.075 177.957 176.870 0.019 0.000 1.079 155 L CA 0.124 54.970 54.840 0.010 0.000 0.830 155 L CB 0.221 42.273 42.059 -0.011 0.000 1.200 155 L HN 0.519 nan 8.230 nan 0.000 0.438 156 T N 3.322 117.888 114.554 0.020 0.000 2.910 156 T HA 0.539 4.892 4.350 0.005 0.000 0.279 156 T C 0.924 175.532 174.700 -0.153 0.000 0.989 156 T CA -0.466 61.655 62.100 0.035 0.000 0.968 156 T CB 0.688 69.657 68.868 0.169 0.000 1.135 156 T HN 0.563 nan 8.240 nan 0.000 0.562 157 L N 0.306 121.237 121.223 -0.486 0.000 3.634 157 L HA -0.136 4.207 4.340 0.005 0.000 0.423 157 L C -0.128 176.365 176.870 -0.628 0.000 1.253 157 L CA -0.057 54.283 54.840 -0.833 0.000 0.885 157 L CB -1.467 40.368 42.059 -0.373 0.000 1.789 157 L HN 0.487 nan 8.230 nan 0.000 0.904 158 L N -0.797 120.067 121.223 -0.597 0.000 2.265 158 L HA 0.348 4.690 4.340 0.005 0.000 0.288 158 L C 0.633 177.148 176.870 -0.592 0.000 1.058 158 L CA -0.057 54.567 54.840 -0.361 0.000 0.809 158 L CB 0.707 42.667 42.059 -0.165 0.000 1.179 158 L HN 0.064 nan 8.230 nan 0.000 0.429 159 F N 0.839 120.795 119.950 0.011 0.000 2.581 159 F HA 0.178 4.708 4.527 0.005 0.000 0.278 159 F C 1.287 177.089 175.800 0.003 0.000 1.000 159 F CA -0.020 57.979 58.000 -0.003 0.000 1.230 159 F CB -0.052 38.919 39.000 -0.048 0.000 1.008 159 F HN 0.497 nan 8.300 nan 0.000 0.695 160 S N -0.114 115.720 115.700 0.223 0.000 2.654 160 S HA 0.206 4.678 4.470 0.005 0.000 0.283 160 S C 0.618 175.291 174.600 0.122 0.000 1.180 160 S CA -0.535 57.744 58.200 0.130 0.000 1.021 160 S CB 0.955 64.214 63.200 0.098 0.000 1.018 160 S HN 0.195 nan 8.310 nan 0.000 0.532 161 F N 1.876 121.815 119.950 -0.019 0.000 2.234 161 F HA 0.076 4.606 4.527 0.005 0.000 0.299 161 F C 2.371 178.159 175.800 -0.020 0.000 1.087 161 F CA 1.313 59.287 58.000 -0.044 0.000 1.340 161 F CB -0.936 38.012 39.000 -0.087 0.000 1.031 161 F HN 0.783 nan 8.300 nan 0.000 0.500 162 A N 0.013 122.822 122.820 -0.020 0.000 1.908 162 A HA -0.259 4.064 4.320 0.005 0.000 0.218 162 A C 2.166 179.806 177.584 0.093 0.000 1.181 162 A CA 1.976 53.984 52.037 -0.048 0.000 0.627 162 A CB -0.834 18.062 19.000 -0.172 0.000 0.818 162 A HN 0.585 nan 8.150 nan 0.000 0.445 163 Q N -0.838 119.047 119.800 0.142 0.000 2.079 163 Q HA -0.071 4.272 4.340 0.005 0.000 0.200 163 Q C 2.484 178.520 176.000 0.060 0.000 0.974 163 Q CA 1.279 57.243 55.803 0.267 0.000 0.840 163 Q CB -0.384 28.468 28.738 0.190 0.000 0.898 163 Q HN 0.688 nan 8.270 nan 0.000 0.430 164 A N 1.416 124.187 122.820 -0.080 0.000 1.883 164 A HA -0.253 4.070 4.320 0.005 0.000 0.217 164 A C 2.041 179.556 177.584 -0.116 0.000 1.186 164 A CA 1.725 53.703 52.037 -0.099 0.000 0.624 164 A CB -0.572 18.303 19.000 -0.208 0.000 0.822 164 A HN 0.261 nan 8.150 nan 0.000 0.444 165 R N -0.450 119.799 120.500 -0.419 0.000 2.073 165 R HA -0.080 4.263 4.340 0.005 0.000 0.234 165 R C 2.307 178.497 176.300 -0.184 0.000 1.134 165 R CA 1.506 57.377 56.100 -0.382 0.000 0.952 165 R CB -0.451 29.532 30.300 -0.528 0.000 0.850 165 R HN 0.417 nan 8.270 nan 0.000 0.433 166 A N 0.360 123.154 122.820 -0.042 0.000 1.933 166 A HA -0.177 4.146 4.320 0.005 0.000 0.218 166 A C 2.465 179.956 177.584 -0.155 0.000 1.175 166 A CA 1.587 53.610 52.037 -0.024 0.000 0.628 166 A CB -0.901 18.149 19.000 0.083 0.000 0.814 166 A HN 0.603 nan 8.150 nan 0.000 0.444 167 C N -1.214 118.010 119.300 -0.127 0.000 2.453 167 C HA 0.074 4.537 4.460 0.005 0.000 0.277 167 C C 3.338 178.194 174.990 -0.224 0.000 1.262 167 C CA 0.790 59.727 59.018 -0.135 0.000 1.718 167 C CB -1.277 26.445 27.740 -0.030 0.000 2.031 167 C HN 0.711 nan 8.230 nan 0.000 0.480 168 A N 0.520 123.109 122.820 -0.385 0.000 1.902 168 A HA -0.207 4.115 4.320 0.005 0.000 0.217 168 A C 1.961 179.166 177.584 -0.632 0.000 1.181 168 A CA 1.696 53.239 52.037 -0.822 0.000 0.623 168 A CB -0.594 17.394 19.000 -1.687 0.000 0.818 168 A HN 0.720 nan 8.150 nan 0.000 0.443 169 E N -0.382 119.558 120.200 -0.433 0.000 2.204 169 E HA -0.032 4.321 4.350 0.005 0.000 0.194 169 E C 1.906 178.426 176.600 -0.133 0.000 0.989 169 E CA 0.728 57.015 56.400 -0.189 0.000 0.824 169 E CB -0.195 29.451 29.700 -0.090 0.000 0.756 169 E HN 0.622 nan 8.360 nan 0.000 0.477 170 A N 0.366 123.079 122.820 -0.178 0.000 2.208 170 A HA 0.240 4.563 4.320 0.005 0.000 0.209 170 A C 1.687 179.203 177.584 -0.114 0.000 1.161 170 A CA 0.673 52.615 52.037 -0.158 0.000 0.782 170 A CB -0.278 18.594 19.000 -0.214 0.000 0.816 170 A HN 0.291 nan 8.150 nan 0.000 0.477 171 G N -0.124 108.606 108.800 -0.116 0.000 2.221 171 G HA2 -0.139 3.824 3.960 0.005 0.000 0.265 171 G HA3 -0.139 3.824 3.960 0.005 0.000 0.265 171 G C 0.407 175.279 174.900 -0.047 0.000 1.041 171 G CA 0.537 45.595 45.100 -0.070 0.000 0.807 171 G HN 1.751 nan 8.290 nan 0.000 0.502 172 V N -2.854 117.025 119.914 -0.059 0.000 2.963 172 V HA 0.610 4.733 4.120 0.005 0.000 0.306 172 V C 1.586 177.711 176.094 0.053 0.000 1.077 172 V CA 0.427 62.729 62.300 0.004 0.000 1.124 172 V CB 0.877 32.696 31.823 -0.008 0.000 0.987 172 V HN 0.445 nan 8.190 nan 0.000 0.487 173 F N 3.221 123.160 119.950 -0.018 0.000 2.134 173 F HA 0.223 4.754 4.527 0.006 0.000 0.299 173 F C 0.648 176.465 175.800 0.027 0.000 1.097 173 F CA 1.933 59.934 58.000 0.001 0.000 1.264 173 F CB 0.260 39.255 39.000 -0.007 0.000 1.001 173 F HN 0.595 nan 8.300 nan 0.000 0.479 174 L N 0.334 121.689 121.223 0.220 0.000 2.518 174 L HA 0.444 4.787 4.340 0.005 0.000 0.257 174 L C -1.409 175.535 176.870 0.124 0.000 0.980 174 L CA -1.073 53.860 54.840 0.155 0.000 0.837 174 L CB 2.139 44.372 42.059 0.289 0.000 1.410 174 L HN 0.056 nan 8.230 nan 0.000 0.410 175 I N -0.405 120.226 120.570 0.102 0.000 2.646 175 I HA 0.633 4.806 4.170 0.005 0.000 0.299 175 I C -0.791 175.360 176.117 0.056 0.000 1.036 175 I CA -0.520 60.822 61.300 0.070 0.000 1.074 175 I CB 2.308 40.343 38.000 0.058 0.000 1.258 175 I HN 0.459 nan 8.210 nan 0.000 0.430 176 S N 5.116 120.850 115.700 0.057 0.000 2.269 176 S HA 0.404 4.877 4.470 0.005 0.000 0.194 176 S C -2.513 172.144 174.600 0.096 0.000 1.547 176 S CA -1.051 57.198 58.200 0.083 0.000 1.186 176 S CB 0.402 63.699 63.200 0.162 0.000 1.069 176 S HN 0.535 nan 8.310 nan 0.000 0.473 177 P HA 0.208 nan 4.420 nan 0.000 0.276 177 P C -0.806 176.489 177.300 -0.009 0.000 1.230 177 P CA -0.393 62.673 63.100 -0.057 0.000 0.776 177 P CB 0.366 32.017 31.700 -0.081 0.000 0.888 178 F N 2.962 122.642 119.950 -0.450 0.000 2.515 178 F HA 0.032 4.562 4.527 0.004 0.000 0.353 178 F C 1.735 177.413 175.800 -0.203 0.000 1.213 178 F CA -0.391 57.403 58.000 -0.343 0.000 1.194 178 F CB -0.480 38.323 39.000 -0.328 0.000 1.488 178 F HN 0.056 nan 8.300 nan 0.000 0.619 179 V N 2.621 122.413 119.914 -0.204 0.000 2.231 179 V HA -0.309 3.814 4.120 0.005 0.000 0.248 179 V C 2.468 178.539 176.094 -0.038 0.000 1.054 179 V CA 2.475 64.693 62.300 -0.136 0.000 1.015 179 V CB -1.177 30.498 31.823 -0.247 0.000 0.638 179 V HN 0.806 nan 8.190 nan 0.000 0.444 180 G N -0.377 108.356 108.800 -0.113 0.000 2.442 180 G HA2 -0.243 3.720 3.960 0.005 0.000 0.219 180 G HA3 -0.243 3.720 3.960 0.005 0.000 0.219 180 G C 1.702 176.668 174.900 0.110 0.000 1.141 180 G CA 0.708 45.811 45.100 0.006 0.000 0.763 180 G HN 0.473 nan 8.290 nan 0.000 0.554 181 R N -0.243 120.382 120.500 0.208 0.000 2.189 181 R HA 0.140 4.483 4.340 0.005 0.000 0.223 181 R C 2.443 178.918 176.300 0.292 0.000 1.092 181 R CA 0.552 56.824 56.100 0.287 0.000 0.989 181 R CB -0.265 30.311 30.300 0.459 0.000 0.876 181 R HN 0.403 nan 8.270 nan 0.000 0.457 182 I N 0.584 121.345 120.570 0.319 0.000 2.353 182 I HA -0.244 3.929 4.170 0.005 0.000 0.248 182 I C 2.268 178.575 176.117 0.316 0.000 1.119 182 I CA 0.696 62.186 61.300 0.316 0.000 1.417 182 I CB -0.159 37.997 38.000 0.260 0.000 1.078 182 I HN 0.122 nan 8.210 nan 0.000 0.421 183 L N 0.947 122.265 121.223 0.159 0.000 2.056 183 L HA -0.214 4.128 4.340 0.005 0.000 0.207 183 L C 1.946 178.902 176.870 0.143 0.000 1.078 183 L CA 1.999 56.873 54.840 0.057 0.000 0.749 183 L CB -0.781 41.274 42.059 -0.006 0.000 0.901 183 L HN 0.157 nan 8.230 nan 0.000 0.433 184 D N -1.090 119.404 120.400 0.156 0.000 2.123 184 D HA -0.278 4.364 4.640 0.005 0.000 0.196 184 D C 1.786 178.167 176.300 0.134 0.000 0.992 184 D CA 1.679 55.757 54.000 0.129 0.000 0.833 184 D CB -0.534 40.335 40.800 0.115 0.000 0.954 184 D HN 0.588 nan 8.370 nan 0.000 0.455 185 W N 0.545 121.850 121.300 0.010 0.000 2.355 185 W HA -0.245 4.418 4.660 0.004 0.000 0.309 185 W C 2.106 178.558 176.519 -0.110 0.000 1.206 185 W CA 1.348 58.641 57.345 -0.086 0.000 1.284 185 W CB -0.568 28.791 29.460 -0.168 0.000 1.145 185 W HN -0.027 nan 8.180 nan 0.000 0.502 186 Y N 0.527 120.961 120.300 0.223 0.000 2.242 186 Y HA -0.165 4.388 4.550 0.004 0.000 0.291 186 Y C 2.429 178.343 175.900 0.024 0.000 1.137 186 Y CA 2.025 60.193 58.100 0.113 0.000 1.181 186 Y CB -0.678 37.852 38.460 0.116 0.000 0.989 186 Y HN -0.112 nan 8.280 nan 0.000 0.527 187 K N -0.556 119.951 120.400 0.178 0.000 2.097 187 K HA -0.095 4.227 4.320 0.005 0.000 0.205 187 K C 2.121 178.713 176.600 -0.012 0.000 1.050 187 K CA 1.128 57.502 56.287 0.145 0.000 0.938 187 K CB -0.200 32.379 32.500 0.132 0.000 0.718 187 K HN 0.256 nan 8.250 nan 0.000 0.442 188 A N 0.737 123.477 122.820 -0.134 0.000 2.147 188 A HA 0.036 4.359 4.320 0.005 0.000 0.211 188 A C 1.191 178.559 177.584 -0.360 0.000 1.160 188 A CA 0.591 52.498 52.037 -0.216 0.000 0.781 188 A CB 0.163 19.035 19.000 -0.214 0.000 0.842 188 A HN 0.189 nan 8.150 nan 0.000 0.475 189 N N -1.197 117.166 118.700 -0.561 0.000 2.159 189 N HA 0.080 4.823 4.740 0.005 0.000 0.217 189 N C -0.231 175.015 175.510 -0.440 0.000 1.223 189 N CA 0.270 52.909 53.050 -0.686 0.000 0.896 189 N CB 1.062 38.672 38.487 -1.462 0.000 1.064 189 N HN 0.254 nan 8.380 nan 0.000 0.518 190 T N -0.368 114.044 114.554 -0.236 0.000 2.926 190 T HA 0.136 4.489 4.350 0.005 0.000 0.289 190 T C 0.608 175.301 174.700 -0.012 0.000 1.054 190 T CA -0.407 61.662 62.100 -0.052 0.000 1.015 190 T CB 2.340 71.300 68.868 0.153 0.000 1.167 190 T HN -0.059 nan 8.240 nan 0.000 0.526 191 D N 1.240 121.645 120.400 0.008 0.000 2.097 191 D HA -0.025 4.618 4.640 0.005 0.000 0.197 191 D C 0.725 177.019 176.300 -0.010 0.000 0.984 191 D CA 1.236 55.231 54.000 -0.008 0.000 0.826 191 D CB 0.063 40.858 40.800 -0.009 0.000 0.973 191 D HN 0.359 nan 8.370 nan 0.000 0.460 192 K N 0.132 120.526 120.400 -0.009 0.000 2.436 192 K HA -0.006 4.317 4.320 0.005 0.000 0.282 192 K C 0.284 176.855 176.600 -0.047 0.000 1.044 192 K CA 0.045 56.263 56.287 -0.116 0.000 1.028 192 K CB 0.444 32.776 32.500 -0.280 0.000 0.919 192 K HN -0.055 nan 8.250 nan 0.000 0.474 193 K N 2.971 123.334 120.400 -0.062 0.000 2.355 193 K HA 0.126 4.449 4.320 0.005 0.000 0.198 193 K C -0.371 176.276 176.600 0.078 0.000 1.039 193 K CA 0.464 56.786 56.287 0.059 0.000 1.075 193 K CB 0.819 33.336 32.500 0.029 0.000 0.870 193 K HN 0.615 nan 8.250 nan 0.000 0.540 194 E N 0.224 120.362 120.200 -0.103 0.000 2.256 194 E HA 0.388 4.741 4.350 0.005 0.000 0.268 194 E C -1.390 175.071 176.600 -0.231 0.000 0.877 194 E CA -0.711 55.670 56.400 -0.031 0.000 0.757 194 E CB 1.729 31.409 29.700 -0.033 0.000 1.183 194 E HN -0.115 nan 8.360 nan 0.000 0.418 195 Y N 0.213 120.525 120.300 0.020 0.000 2.462 195 Y HA 0.527 5.080 4.550 0.005 0.000 0.346 195 Y C 0.134 176.039 175.900 0.009 0.000 0.976 195 Y CA -1.059 57.048 58.100 0.011 0.000 1.044 195 Y CB 1.857 40.322 38.460 0.007 0.000 1.230 195 Y HN 0.589 nan 8.280 nan 0.000 0.455 196 A N 3.905 126.805 122.820 0.133 0.000 2.371 196 A HA 0.383 4.706 4.320 0.005 0.000 0.257 196 A C -1.788 175.851 177.584 0.092 0.000 1.089 196 A CA -1.308 50.778 52.037 0.080 0.000 0.794 196 A CB 0.162 19.188 19.000 0.044 0.000 1.029 196 A HN 0.656 nan 8.150 nan 0.000 0.488 197 P HA -0.281 nan 4.420 nan 0.000 0.217 197 P C 1.534 178.856 177.300 0.037 0.000 1.158 197 P CA 2.762 65.889 63.100 0.045 0.000 0.887 197 P CB 0.147 31.860 31.700 0.023 0.000 0.792 198 A N -0.077 122.761 122.820 0.030 0.000 2.121 198 A HA -0.177 4.146 4.320 0.005 0.000 0.218 198 A C 1.872 179.475 177.584 0.031 0.000 1.154 198 A CA 1.485 53.535 52.037 0.021 0.000 0.679 198 A CB -0.975 18.033 19.000 0.014 0.000 0.795 198 A HN 0.440 nan 8.150 nan 0.000 0.458 199 E N -0.537 119.699 120.200 0.060 0.000 2.498 199 E HA 0.039 4.392 4.350 0.005 0.000 0.203 199 E C -0.309 176.344 176.600 0.089 0.000 1.013 199 E CA -0.384 56.067 56.400 0.085 0.000 0.927 199 E CB -0.194 29.579 29.700 0.121 0.000 1.012 199 E HN 0.355 nan 8.360 nan 0.000 0.482 200 D N 2.687 123.111 120.400 0.041 0.000 2.472 200 D HA -0.005 4.638 4.640 0.005 0.000 0.248 200 D C -1.448 174.746 176.300 -0.177 0.000 1.174 200 D CA -1.683 52.261 54.000 -0.092 0.000 0.883 200 D CB 1.518 42.302 40.800 -0.027 0.000 1.149 200 D HN -0.059 nan 8.370 nan 0.000 0.488 201 P HA -0.114 nan 4.420 nan 0.000 0.216 201 P C 1.268 178.463 177.300 -0.175 0.000 1.150 201 P CA 1.447 64.313 63.100 -0.389 0.000 0.843 201 P CB 0.131 31.321 31.700 -0.849 0.000 0.787 202 G N -0.612 108.121 108.800 -0.112 0.000 2.402 202 G HA2 -0.209 3.753 3.960 0.005 0.000 0.216 202 G HA3 -0.209 3.753 3.960 0.005 0.000 0.216 202 G C 1.627 176.525 174.900 -0.004 0.000 1.162 202 G CA 0.584 45.674 45.100 -0.017 0.000 0.777 202 G HN 0.162 nan 8.290 nan 0.000 0.539 203 V N 0.515 120.426 119.914 -0.005 0.000 2.358 203 V HA -0.157 3.966 4.120 0.005 0.000 0.246 203 V C 3.036 179.132 176.094 0.004 0.000 1.047 203 V CA 1.432 63.743 62.300 0.018 0.000 1.035 203 V CB -0.288 31.547 31.823 0.019 0.000 0.658 203 V HN 0.244 nan 8.190 nan 0.000 0.452 204 V N -0.313 119.590 119.914 -0.018 0.000 2.343 204 V HA -0.266 3.857 4.120 0.005 0.000 0.247 204 V C 2.676 178.774 176.094 0.007 0.000 1.051 204 V CA 2.379 64.672 62.300 -0.012 0.000 1.036 204 V CB -0.727 31.073 31.823 -0.038 0.000 0.654 204 V HN 0.633 nan 8.190 nan 0.000 0.451 205 S N -0.307 115.395 115.700 0.003 0.000 2.356 205 S HA -0.171 4.302 4.470 0.005 0.000 0.223 205 S C 1.978 176.608 174.600 0.050 0.000 1.032 205 S CA 2.002 60.222 58.200 0.033 0.000 1.005 205 S CB -0.216 63.008 63.200 0.040 0.000 0.867 205 S HN 0.329 nan 8.310 nan 0.000 0.449 206 V N 1.531 121.465 119.914 0.034 0.000 2.427 206 V HA -0.093 4.030 4.120 0.005 0.000 0.248 206 V C 2.678 178.813 176.094 0.069 0.000 1.051 206 V CA 2.024 64.345 62.300 0.035 0.000 1.048 206 V CB -0.995 30.845 31.823 0.028 0.000 0.666 206 V HN 0.494 nan 8.190 nan 0.000 0.456 207 S N -0.205 115.530 115.700 0.058 0.000 2.368 207 S HA -0.227 4.246 4.470 0.005 0.000 0.225 207 S C 1.901 176.594 174.600 0.155 0.000 1.030 207 S CA 1.664 59.914 58.200 0.083 0.000 0.999 207 S CB -0.281 62.944 63.200 0.043 0.000 0.844 207 S HN 0.717 nan 8.310 nan 0.000 0.459 208 E N 0.711 120.985 120.200 0.122 0.000 2.106 208 E HA -0.063 4.290 4.350 0.005 0.000 0.192 208 E C 1.995 178.738 176.600 0.239 0.000 0.984 208 E CA 0.908 57.395 56.400 0.145 0.000 0.806 208 E CB -0.279 29.462 29.700 0.069 0.000 0.750 208 E HN 0.480 nan 8.360 nan 0.000 0.458 209 I N 0.427 121.118 120.570 0.202 0.000 2.202 209 I HA -0.285 3.888 4.170 0.005 0.000 0.242 209 I C 2.453 178.617 176.117 0.079 0.000 1.091 209 I CA 1.105 62.490 61.300 0.143 0.000 1.368 209 I CB -0.281 37.673 38.000 -0.076 0.000 1.058 209 I HN 0.113 nan 8.210 nan 0.000 0.410 210 Y N 1.774 122.056 120.300 -0.029 0.000 2.128 210 Y HA -0.336 4.216 4.550 0.004 0.000 0.284 210 Y C 2.744 178.711 175.900 0.111 0.000 1.154 210 Y CA 1.729 59.834 58.100 0.009 0.000 1.149 210 Y CB -0.182 38.293 38.460 0.025 0.000 0.976 210 Y HN 0.152 nan 8.280 nan 0.000 0.505 211 Q N -0.779 119.177 119.800 0.259 0.000 2.061 211 Q HA -0.269 4.074 4.340 0.005 0.000 0.204 211 Q C 2.199 178.240 176.000 0.067 0.000 0.984 211 Q CA 2.133 58.014 55.803 0.130 0.000 0.846 211 Q CB -1.218 27.640 28.738 0.201 0.000 0.902 211 Q HN 0.720 nan 8.270 nan 0.000 0.421 212 Y N 0.193 120.607 120.300 0.190 0.000 2.207 212 Y HA -0.293 4.260 4.550 0.004 0.000 0.287 212 Y C 1.958 178.145 175.900 0.478 0.000 1.156 212 Y CA 1.443 59.770 58.100 0.379 0.000 1.182 212 Y CB -0.252 38.550 38.460 0.569 0.000 0.979 212 Y HN 0.060 nan 8.280 nan 0.000 0.521 213 Y N 0.509 120.922 120.300 0.188 0.000 2.163 213 Y HA -0.187 4.365 4.550 0.004 0.000 0.288 213 Y C 2.316 178.165 175.900 -0.085 0.000 1.136 213 Y CA 1.474 59.655 58.100 0.136 0.000 1.147 213 Y CB -0.566 37.929 38.460 0.058 0.000 0.987 213 Y HN 0.011 nan 8.280 nan 0.000 0.509 214 K N 0.235 120.542 120.400 -0.155 0.000 2.103 214 K HA -0.172 4.151 4.320 0.005 0.000 0.204 214 K C 1.991 178.263 176.600 -0.546 0.000 1.052 214 K CA 1.159 57.253 56.287 -0.322 0.000 0.945 214 K CB -0.550 31.712 32.500 -0.397 0.000 0.722 214 K HN 0.454 nan 8.250 nan 0.000 0.443 215 E N 0.471 120.151 120.200 -0.867 0.000 2.160 215 E HA -0.197 4.155 4.350 0.005 0.000 0.195 215 E C 0.618 176.751 176.600 -0.777 0.000 0.991 215 E CA 1.213 56.970 56.400 -1.072 0.000 0.810 215 E CB 0.036 29.221 29.700 -0.857 0.000 0.742 215 E HN 0.469 nan 8.360 nan 0.000 0.466 216 H N -1.889 116.903 119.070 -0.463 0.000 2.542 216 H HA 0.298 4.857 4.556 0.005 0.000 0.283 216 H C 0.734 175.700 175.328 -0.603 0.000 1.059 216 H CA 0.435 56.162 56.048 -0.536 0.000 1.162 216 H CB 1.262 30.595 29.762 -0.715 0.000 1.539 216 H HN 0.287 nan 8.280 nan 0.000 0.543 217 G N 0.370 108.970 108.800 -0.332 0.000 2.198 217 G HA2 -0.349 3.613 3.960 0.005 0.000 0.260 217 G HA3 -0.349 3.613 3.960 0.005 0.000 0.260 217 G C -0.480 174.260 174.900 -0.268 0.000 1.025 217 G CA -0.158 44.789 45.100 -0.255 0.000 0.769 217 G HN 0.333 nan 8.290 nan 0.000 0.507 218 Y N 0.254 120.456 120.300 -0.164 0.000 2.425 218 Y HA 0.334 4.886 4.550 0.005 0.000 0.331 218 Y C 1.678 177.477 175.900 -0.167 0.000 1.157 218 Y CA 0.064 58.030 58.100 -0.224 0.000 1.372 218 Y CB 0.681 38.871 38.460 -0.450 0.000 1.253 218 Y HN 0.298 nan 8.280 nan 0.000 0.536 219 E N 0.673 120.883 120.200 0.017 0.000 2.442 219 E HA -0.004 4.349 4.350 0.005 0.000 0.195 219 E C -0.015 176.530 176.600 -0.092 0.000 1.030 219 E CA 0.209 56.582 56.400 -0.046 0.000 0.869 219 E CB 0.136 29.795 29.700 -0.068 0.000 0.857 219 E HN 0.621 nan 8.360 nan 0.000 0.505 220 T N 2.091 116.603 114.554 -0.071 0.000 2.866 220 T HA 0.008 4.361 4.350 0.005 0.000 0.293 220 T C 0.299 175.021 174.700 0.037 0.000 1.005 220 T CA -0.009 62.056 62.100 -0.057 0.000 1.162 220 T CB 0.946 69.814 68.868 -0.000 0.000 0.968 220 T HN -0.166 nan 8.240 nan 0.000 0.530 221 V N 5.072 124.926 119.914 -0.101 0.000 2.572 221 V HA 0.093 4.215 4.120 0.005 0.000 0.291 221 V C 0.508 176.650 176.094 0.081 0.000 1.039 221 V CA -0.325 61.959 62.300 -0.027 0.000 1.055 221 V CB 0.978 32.745 31.823 -0.095 0.000 0.969 221 V HN 0.647 nan 8.190 nan 0.000 0.482 222 V N 6.997 126.976 119.914 0.108 0.000 2.350 222 V HA 0.428 4.551 4.120 0.005 0.000 0.276 222 V C -0.017 176.133 176.094 0.094 0.000 1.028 222 V CA -0.246 62.101 62.300 0.079 0.000 0.860 222 V CB 1.200 33.076 31.823 0.089 0.000 0.990 222 V HN 0.901 nan 8.190 nan 0.000 0.453 223 M N 4.941 124.583 119.600 0.071 0.000 2.053 223 M HA 0.627 5.110 4.480 0.005 0.000 0.297 223 M C 0.358 176.691 176.300 0.055 0.000 0.921 223 M CA -0.332 55.016 55.300 0.080 0.000 0.918 223 M CB 1.062 33.713 32.600 0.085 0.000 1.499 223 M HN 0.744 nan 8.290 nan 0.000 0.422 224 G N 3.205 112.060 108.800 0.091 0.000 2.491 224 G HA2 0.603 4.566 3.960 0.005 0.000 0.242 224 G HA3 0.603 4.566 3.960 0.005 0.000 0.242 224 G C -0.771 174.088 174.900 -0.069 0.000 1.266 224 G CA -0.081 45.047 45.100 0.047 0.000 0.844 224 G HN 0.898 nan 8.290 nan 0.000 0.571 225 A N 0.944 123.478 122.820 -0.477 0.000 2.569 225 A HA 0.828 5.151 4.320 0.005 0.000 0.290 225 A C 0.456 177.359 177.584 -1.135 0.000 1.136 225 A CA 0.190 51.822 52.037 -0.676 0.000 0.710 225 A CB 1.049 19.723 19.000 -0.543 0.000 1.303 225 A HN 2.430 nan 8.150 nan 0.000 0.413 226 S N -0.965 114.198 115.700 -0.894 0.000 3.488 226 S HA -0.113 4.359 4.470 0.005 0.000 0.492 226 S C -0.671 173.545 174.600 -0.641 0.000 0.779 226 S CA 0.580 58.373 58.200 -0.680 0.000 1.378 226 S CB -1.798 60.925 63.200 -0.794 0.000 0.924 226 S HN 1.158 nan 8.310 nan 0.000 0.719 227 F N 3.526 123.415 119.950 -0.100 0.000 2.432 227 F HA 0.671 5.200 4.527 0.004 0.000 0.329 227 F C 1.653 177.439 175.800 -0.025 0.000 1.076 227 F CA -1.099 56.869 58.000 -0.054 0.000 1.018 227 F CB 0.911 39.876 39.000 -0.059 0.000 1.201 227 F HN 0.237 nan 8.300 nan 0.000 0.489 228 R N 0.665 121.279 120.500 0.189 0.000 2.279 228 R HA 0.208 4.551 4.340 0.005 0.000 0.195 228 R C -0.723 175.636 176.300 0.099 0.000 0.905 228 R CA 0.167 56.335 56.100 0.114 0.000 1.044 228 R CB -0.320 30.034 30.300 0.091 0.000 1.056 228 R HN 0.880 nan 8.270 nan 0.000 0.535 229 N N -1.524 117.241 118.700 0.109 0.000 2.961 229 N HA 0.077 4.820 4.740 0.005 0.000 0.245 229 N C 0.589 176.104 175.510 0.008 0.000 1.404 229 N CA -0.685 52.396 53.050 0.052 0.000 0.880 229 N CB 0.363 38.878 38.487 0.048 0.000 1.461 229 N HN -0.114 nan 8.380 nan 0.000 0.510 230 I N -3.321 117.229 120.570 -0.032 0.000 2.756 230 I HA 0.165 4.338 4.170 0.005 0.000 0.262 230 I C 1.566 177.634 176.117 -0.081 0.000 1.225 230 I CA 1.106 62.353 61.300 -0.089 0.000 1.472 230 I CB -0.610 37.345 38.000 -0.076 0.000 1.094 230 I HN 0.670 nan 8.210 nan 0.000 0.454 231 G N 1.576 110.358 108.800 -0.031 0.000 2.418 231 G HA2 -0.209 3.754 3.960 0.005 0.000 0.217 231 G HA3 -0.209 3.754 3.960 0.005 0.000 0.217 231 G C 1.493 176.381 174.900 -0.021 0.000 1.158 231 G CA 0.842 45.931 45.100 -0.017 0.000 0.771 231 G HN 0.556 nan 8.290 nan 0.000 0.545 232 E N 0.038 120.242 120.200 0.008 0.000 2.077 232 E HA -0.058 4.295 4.350 0.005 0.000 0.193 232 E C 2.494 179.056 176.600 -0.063 0.000 0.989 232 E CA 0.586 57.020 56.400 0.056 0.000 0.800 232 E CB -0.138 29.706 29.700 0.241 0.000 0.746 232 E HN 0.492 nan 8.360 nan 0.000 0.452 233 I N 1.047 121.445 120.570 -0.287 0.000 2.142 233 I HA -0.289 3.884 4.170 0.005 0.000 0.240 233 I C 2.342 178.316 176.117 -0.238 0.000 1.078 233 I CA 1.097 62.101 61.300 -0.493 0.000 1.343 233 I CB -0.261 37.381 38.000 -0.596 0.000 1.046 233 I HN 0.108 nan 8.210 nan 0.000 0.405 234 L N 0.152 121.282 121.223 -0.154 0.000 2.083 234 L HA -0.203 4.140 4.340 0.005 0.000 0.209 234 L C 2.387 179.210 176.870 -0.078 0.000 1.083 234 L CA 1.122 55.906 54.840 -0.093 0.000 0.752 234 L CB -0.554 41.467 42.059 -0.063 0.000 0.899 234 L HN 0.208 nan 8.230 nan 0.000 0.433 235 E N 0.330 120.489 120.200 -0.067 0.000 2.418 235 E HA -0.084 4.269 4.350 0.005 0.000 0.197 235 E C 1.582 178.141 176.600 -0.068 0.000 1.026 235 E CA 0.721 57.089 56.400 -0.053 0.000 0.862 235 E CB 0.070 29.756 29.700 -0.023 0.000 0.799 235 E HN 0.427 nan 8.360 nan 0.000 0.518 236 L N -0.248 120.927 121.223 -0.080 0.000 2.857 236 L HA 0.420 4.763 4.340 0.005 0.000 0.249 236 L C 0.345 177.141 176.870 -0.123 0.000 1.172 236 L CA -0.434 54.351 54.840 -0.092 0.000 0.980 236 L CB 0.246 42.291 42.059 -0.024 0.000 1.299 236 L HN -0.019 nan 8.230 nan 0.000 0.535 237 A N 0.337 123.089 122.820 -0.113 0.000 2.548 237 A HA 0.399 4.722 4.320 0.005 0.000 0.247 237 A C 1.347 178.844 177.584 -0.146 0.000 1.067 237 A CA 1.072 53.061 52.037 -0.079 0.000 0.757 237 A CB -0.190 18.778 19.000 -0.053 0.000 0.996 237 A HN 0.621 nan 8.150 nan 0.000 0.504 238 G N 0.644 109.406 108.800 -0.064 0.000 2.284 238 G HA2 -0.190 3.773 3.960 0.005 0.000 0.201 238 G HA3 -0.190 3.773 3.960 0.005 0.000 0.201 238 G C 0.654 175.479 174.900 -0.126 0.000 0.998 238 G CA 0.046 45.093 45.100 -0.089 0.000 0.651 238 G HN 1.456 nan 8.290 nan 0.000 0.489 239 C N 1.983 121.179 119.300 -0.173 0.000 2.679 239 C HA 0.414 4.876 4.460 0.005 0.000 0.417 239 C C 2.107 177.144 174.990 0.079 0.000 1.302 239 C CA 0.648 59.592 59.018 -0.123 0.000 1.973 239 C CB -0.091 27.612 27.740 -0.063 0.000 2.715 239 C HN 0.523 nan 8.230 nan 0.000 0.628 240 D N 2.000 122.521 120.400 0.202 0.000 2.126 240 D HA -0.107 4.536 4.640 0.005 0.000 0.190 240 D C 0.891 177.259 176.300 0.113 0.000 1.001 240 D CA 1.698 55.800 54.000 0.170 0.000 0.841 240 D CB 0.039 40.938 40.800 0.164 0.000 0.949 240 D HN 0.674 nan 8.370 nan 0.000 0.446 241 R N -1.318 119.244 120.500 0.103 0.000 2.764 241 R HA 0.704 5.047 4.340 0.005 0.000 0.270 241 R C -1.002 175.352 176.300 0.090 0.000 1.014 241 R CA -0.731 55.421 56.100 0.087 0.000 0.904 241 R CB 1.978 32.333 30.300 0.092 0.000 1.236 241 R HN -0.099 nan 8.270 nan 0.000 0.466 242 L N 0.472 121.745 121.223 0.083 0.000 2.505 242 L HA 0.357 4.700 4.340 0.005 0.000 0.266 242 L C -0.733 176.207 176.870 0.117 0.000 0.954 242 L CA -0.638 54.279 54.840 0.127 0.000 0.852 242 L CB 2.563 44.651 42.059 0.048 0.000 1.282 242 L HN 0.572 nan 8.230 nan 0.000 0.403 243 T N 4.534 119.185 114.554 0.162 0.000 2.749 243 T HA 0.716 5.069 4.350 0.005 0.000 0.287 243 T C -0.522 174.277 174.700 0.166 0.000 0.970 243 T CA -0.142 62.020 62.100 0.104 0.000 0.980 243 T CB 0.077 68.976 68.868 0.051 0.000 0.924 243 T HN 0.337 nan 8.240 nan 0.000 0.456 244 I N 3.924 124.546 120.570 0.086 0.000 2.509 244 I HA 0.583 4.756 4.170 0.005 0.000 0.293 244 I C 0.617 176.743 176.117 0.015 0.000 1.020 244 I CA -1.390 59.954 61.300 0.074 0.000 1.088 244 I CB 1.876 39.839 38.000 -0.061 0.000 1.267 244 I HN 0.670 nan 8.210 nan 0.000 0.430 245 A N 6.617 129.457 122.820 0.033 0.000 2.445 245 A HA 0.334 4.657 4.320 0.005 0.000 0.242 245 A C -1.762 175.799 177.584 -0.039 0.000 1.075 245 A CA -0.899 51.145 52.037 0.011 0.000 0.777 245 A CB -0.223 18.794 19.000 0.029 0.000 1.013 245 A HN 0.594 nan 8.150 nan 0.000 0.493 246 P HA -0.223 nan 4.420 nan 0.000 0.216 246 P C 1.630 178.906 177.300 -0.040 0.000 1.150 246 P CA 2.433 65.527 63.100 -0.010 0.000 0.843 246 P CB 0.122 31.888 31.700 0.110 0.000 0.787 247 A N -0.908 121.909 122.820 -0.005 0.000 1.933 247 A HA -0.164 4.159 4.320 0.005 0.000 0.218 247 A C 2.164 179.725 177.584 -0.038 0.000 1.175 247 A CA 1.469 53.506 52.037 -0.000 0.000 0.628 247 A CB -1.560 17.449 19.000 0.015 0.000 0.814 247 A HN 0.146 nan 8.150 nan 0.000 0.444 248 L N -1.280 119.906 121.223 -0.063 0.000 2.240 248 L HA -0.047 4.296 4.340 0.005 0.000 0.211 248 L C 2.302 179.072 176.870 -0.167 0.000 1.106 248 L CA 0.138 54.925 54.840 -0.088 0.000 0.793 248 L CB -0.324 41.695 42.059 -0.066 0.000 0.927 248 L HN 0.272 nan 8.230 nan 0.000 0.446 249 L N 0.381 121.437 121.223 -0.278 0.000 2.093 249 L HA -0.198 4.145 4.340 0.005 0.000 0.208 249 L C 2.523 179.130 176.870 -0.438 0.000 1.085 249 L CA 1.701 56.231 54.840 -0.517 0.000 0.755 249 L CB -0.754 40.700 42.059 -1.010 0.000 0.904 249 L HN 0.186 nan 8.230 nan 0.000 0.435 250 K N -0.481 119.776 120.400 -0.238 0.000 2.057 250 K HA -0.180 4.143 4.320 0.005 0.000 0.206 250 K C 1.930 178.531 176.600 0.001 0.000 1.050 250 K CA 1.427 57.727 56.287 0.022 0.000 0.935 250 K CB 0.005 32.567 32.500 0.103 0.000 0.715 250 K HN 0.348 nan 8.250 nan 0.000 0.439 251 E N 0.604 120.782 120.200 -0.035 0.000 2.085 251 E HA -0.198 4.155 4.350 0.005 0.000 0.194 251 E C 2.095 178.675 176.600 -0.035 0.000 0.994 251 E CA 1.314 57.699 56.400 -0.026 0.000 0.801 251 E CB -0.070 29.610 29.700 -0.033 0.000 0.743 251 E HN 0.308 nan 8.360 nan 0.000 0.453 252 L N 0.345 121.527 121.223 -0.067 0.000 2.046 252 L HA -0.167 4.176 4.340 0.005 0.000 0.208 252 L C 2.560 179.412 176.870 -0.030 0.000 1.077 252 L CA 0.997 55.798 54.840 -0.064 0.000 0.747 252 L CB -0.428 41.570 42.059 -0.103 0.000 0.896 252 L HN 0.141 nan 8.230 nan 0.000 0.432 253 A N -0.250 122.564 122.820 -0.009 0.000 2.015 253 A HA -0.160 4.163 4.320 0.005 0.000 0.219 253 A C 1.937 179.542 177.584 0.035 0.000 1.163 253 A CA 1.270 53.331 52.037 0.040 0.000 0.646 253 A CB -0.302 18.776 19.000 0.130 0.000 0.806 253 A HN 0.488 nan 8.150 nan 0.000 0.448 254 E N 0.130 120.347 120.200 0.027 0.000 2.465 254 E HA 0.129 4.482 4.350 0.005 0.000 0.191 254 E C -0.393 176.213 176.600 0.009 0.000 1.053 254 E CA -0.187 56.227 56.400 0.022 0.000 0.869 254 E CB 0.281 29.995 29.700 0.024 0.000 0.977 254 E HN 0.358 nan 8.360 nan 0.000 0.483 255 S N 1.396 117.098 115.700 0.002 0.000 2.489 255 S HA 0.240 4.713 4.470 0.005 0.000 0.291 255 S C -0.146 174.454 174.600 -0.001 0.000 1.151 255 S CA -0.718 57.480 58.200 -0.002 0.000 1.082 255 S CB 1.588 64.782 63.200 -0.010 0.000 1.019 255 S HN 0.063 nan 8.310 nan 0.000 0.492 256 E N 1.099 121.299 120.200 0.000 0.000 2.214 256 E HA 0.673 5.026 4.350 0.005 0.000 0.274 256 E C 0.213 176.814 176.600 0.001 0.000 0.977 256 E CA -0.227 56.174 56.400 0.001 0.000 0.827 256 E CB 1.696 31.397 29.700 0.002 0.000 1.130 256 E HN 0.973 nan 8.360 nan 0.000 0.394 257 G N 0.461 109.262 108.800 0.002 0.000 3.187 257 G HA2 0.224 4.186 3.960 0.005 0.000 0.682 257 G HA3 0.224 4.186 3.960 0.005 0.000 0.682 257 G C -0.415 174.491 174.900 0.010 0.000 1.266 257 G CA -0.496 44.608 45.100 0.005 0.000 0.902 257 G HN 0.597 nan 8.290 nan 0.000 0.589 258 A N 1.988 124.817 122.820 0.016 0.000 2.366 258 A HA 0.833 5.155 4.320 0.005 0.000 0.249 258 A C 0.972 178.585 177.584 0.049 0.000 1.084 258 A CA 0.391 52.446 52.037 0.029 0.000 0.794 258 A CB 0.263 19.282 19.000 0.032 0.000 1.034 258 A HN 2.134 nan 8.150 nan 0.000 0.491 259 I N -1.709 118.916 120.570 0.091 0.000 3.023 259 I HA 0.747 4.920 4.170 0.005 0.000 0.312 259 I C -0.222 175.990 176.117 0.158 0.000 1.056 259 I CA -0.964 60.394 61.300 0.097 0.000 1.033 259 I CB 2.084 40.136 38.000 0.087 0.000 1.233 259 I HN 0.821 nan 8.210 nan 0.000 0.462 260 E N 2.628 122.850 120.200 0.037 0.000 2.202 260 E HA 0.407 4.759 4.350 0.005 0.000 0.272 260 E C -0.790 175.615 176.600 -0.325 0.000 0.951 260 E CA -1.049 55.305 56.400 -0.077 0.000 0.813 260 E CB 1.925 31.586 29.700 -0.065 0.000 1.151 260 E HN 0.633 nan 8.360 nan 0.000 0.398 261 R N 1.432 121.504 120.500 -0.714 0.000 2.489 261 R HA 0.024 4.367 4.340 0.005 0.000 0.287 261 R C 0.269 176.353 176.300 -0.360 0.000 1.053 261 R CA 0.010 55.622 56.100 -0.813 0.000 1.036 261 R CB 0.529 30.283 30.300 -0.910 0.000 0.966 261 R HN 0.531 nan 8.270 nan 0.000 0.432 262 K N 3.745 123.980 120.400 -0.275 0.000 2.329 262 K HA 0.173 4.496 4.320 0.005 0.000 0.198 262 K C 0.241 176.748 176.600 -0.155 0.000 1.085 262 K CA 0.559 56.743 56.287 -0.172 0.000 0.961 262 K CB 0.373 32.791 32.500 -0.136 0.000 0.971 262 K HN 0.511 nan 8.250 nan 0.000 0.502 263 L N 2.244 123.333 121.223 -0.224 0.000 2.264 263 L HA 0.272 4.615 4.340 0.005 0.000 0.289 263 L C -0.492 176.295 176.870 -0.139 0.000 1.044 263 L CA -0.209 54.457 54.840 -0.290 0.000 0.807 263 L CB 1.447 43.077 42.059 -0.714 0.000 1.192 263 L HN -0.040 nan 8.230 nan 0.000 0.425 264 S N 1.960 117.731 115.700 0.118 0.000 2.547 264 S HA 0.481 4.954 4.470 0.005 0.000 0.270 264 S C -1.773 173.048 174.600 0.368 0.000 1.150 264 S CA -0.626 57.728 58.200 0.257 0.000 0.850 264 S CB 2.087 65.338 63.200 0.085 0.000 1.118 264 S HN 0.400 nan 8.310 nan 0.000 0.461 265 Y N 1.914 122.328 120.300 0.189 0.000 2.327 265 Y HA 0.450 5.003 4.550 0.005 0.000 0.325 265 Y C 0.791 176.716 175.900 0.043 0.000 0.999 265 Y CA -0.698 57.457 58.100 0.092 0.000 1.195 265 Y CB 1.284 39.759 38.460 0.024 0.000 1.132 265 Y HN 0.763 nan 8.280 nan 0.000 0.455 266 T N 0.753 114.984 114.554 -0.539 0.000 3.054 266 T HA 0.405 4.758 4.350 0.005 0.000 0.255 266 T C 0.847 175.221 174.700 -0.543 0.000 1.035 266 T CA 0.256 62.112 62.100 -0.407 0.000 0.941 266 T CB 0.021 68.767 68.868 -0.203 0.000 1.026 266 T HN 0.698 nan 8.240 nan 0.000 0.533 267 G N 0.551 108.705 108.800 -1.075 0.000 2.510 267 G HA2 0.550 4.513 3.960 0.005 0.000 0.280 267 G HA3 0.550 4.513 3.960 0.005 0.000 0.280 267 G C -0.641 174.072 174.900 -0.312 0.000 1.386 267 G CA -0.771 43.962 45.100 -0.612 0.000 1.047 267 G HN 0.444 nan 8.290 nan 0.000 0.527 268 E N -1.501 118.663 120.200 -0.060 0.000 2.250 268 E HA 0.387 4.740 4.350 0.005 0.000 0.269 268 E C -0.385 176.284 176.600 0.114 0.000 1.018 268 E CA -0.681 55.733 56.400 0.024 0.000 0.873 268 E CB 2.036 31.730 29.700 -0.009 0.000 1.134 268 E HN 0.112 nan 8.360 nan 0.000 0.403 269 V N 2.606 122.548 119.914 0.046 0.000 2.655 269 V HA 0.019 4.142 4.120 0.005 0.000 0.300 269 V C 0.253 176.286 176.094 -0.102 0.000 1.044 269 V CA 0.370 62.644 62.300 -0.044 0.000 1.095 269 V CB 0.435 32.210 31.823 -0.079 0.000 0.952 269 V HN 0.559 nan 8.190 nan 0.000 0.485 270 K N 2.628 122.894 120.400 -0.224 0.000 2.139 270 K HA 0.765 5.088 4.320 0.005 0.000 0.243 270 K C -0.078 176.442 176.600 -0.133 0.000 0.983 270 K CA -0.618 55.551 56.287 -0.197 0.000 0.890 270 K CB 1.487 33.805 32.500 -0.303 0.000 1.090 270 K HN 0.774 nan 8.250 nan 0.000 0.445 271 A N 1.633 124.432 122.820 -0.035 0.000 2.425 271 A HA 0.165 4.488 4.320 0.005 0.000 0.249 271 A C -0.238 177.411 177.584 0.108 0.000 1.084 271 A CA -0.121 51.922 52.037 0.010 0.000 0.781 271 A CB 0.123 19.133 19.000 0.016 0.000 1.019 271 A HN 0.642 nan 8.150 nan 0.000 0.490 272 R N 2.064 122.587 120.500 0.040 0.000 2.441 272 R HA 0.398 4.740 4.340 0.005 0.000 0.284 272 R C -1.842 174.489 176.300 0.051 0.000 1.070 272 R CA -1.175 54.939 56.100 0.023 0.000 1.047 272 R CB 0.246 30.507 30.300 -0.065 0.000 1.016 272 R HN 0.703 nan 8.270 nan 0.000 0.477 273 P HA 0.190 nan 4.420 nan 0.000 0.289 273 P C -0.833 176.517 177.300 0.083 0.000 1.299 273 P CA -0.556 62.596 63.100 0.086 0.000 0.766 273 P CB 0.469 32.239 31.700 0.117 0.000 1.226 274 A N 0.324 123.192 122.820 0.081 0.000 2.366 274 A HA 0.222 4.545 4.320 0.005 0.000 0.249 274 A C 0.566 178.204 177.584 0.090 0.000 1.084 274 A CA -0.393 51.688 52.037 0.074 0.000 0.794 274 A CB -0.188 18.851 19.000 0.065 0.000 1.034 274 A HN 0.446 nan 8.150 nan 0.000 0.491 275 R N 0.236 120.787 120.500 0.085 0.000 2.590 275 R HA 0.214 4.556 4.340 0.005 0.000 0.274 275 R C -0.014 176.357 176.300 0.119 0.000 1.061 275 R CA -0.098 56.061 56.100 0.098 0.000 1.081 275 R CB 0.503 30.855 30.300 0.087 0.000 0.984 275 R HN 0.718 nan 8.270 nan 0.000 0.448 276 I N 2.055 122.714 120.570 0.148 0.000 2.575 276 I HA -0.000 4.173 4.170 0.005 0.000 0.285 276 I C 0.676 176.919 176.117 0.210 0.000 1.085 276 I CA 0.180 61.585 61.300 0.174 0.000 1.403 276 I CB 0.992 39.120 38.000 0.214 0.000 1.409 276 I HN 0.728 nan 8.210 nan 0.000 0.557 277 T N 1.829 116.460 114.554 0.128 0.000 2.881 277 T HA 0.203 4.556 4.350 0.005 0.000 0.278 277 T C 0.902 175.491 174.700 -0.184 0.000 0.982 277 T CA -0.457 61.679 62.100 0.061 0.000 0.989 277 T CB 1.473 70.352 68.868 0.019 0.000 1.058 277 T HN 0.778 nan 8.240 nan 0.000 0.529 278 E N 0.538 120.436 120.200 -0.502 0.000 2.058 278 E HA -0.173 4.180 4.350 0.005 0.000 0.194 278 E C 2.105 178.425 176.600 -0.468 0.000 0.997 278 E CA 1.584 57.292 56.400 -1.153 0.000 0.801 278 E CB -0.363 28.708 29.700 -1.049 0.000 0.746 278 E HN 0.663 nan 8.360 nan 0.000 0.450 279 S N 0.637 116.203 115.700 -0.223 0.000 2.370 279 S HA -0.196 4.277 4.470 0.005 0.000 0.226 279 S C 1.730 176.343 174.600 0.021 0.000 1.033 279 S CA 1.590 59.745 58.200 -0.075 0.000 1.011 279 S CB -0.290 62.882 63.200 -0.048 0.000 0.852 279 S HN 0.371 nan 8.310 nan 0.000 0.457 280 E N 0.131 120.348 120.200 0.029 0.000 2.106 280 E HA -0.116 4.237 4.350 0.005 0.000 0.192 280 E C 1.811 178.500 176.600 0.149 0.000 0.984 280 E CA 0.957 57.425 56.400 0.113 0.000 0.806 280 E CB -0.251 29.508 29.700 0.100 0.000 0.750 280 E HN 0.567 nan 8.360 nan 0.000 0.458 281 F N 1.797 121.712 119.950 -0.058 0.000 2.069 281 F HA -0.199 4.331 4.527 0.005 0.000 0.298 281 F C 1.939 177.747 175.800 0.013 0.000 1.113 281 F CA 1.384 59.370 58.000 -0.024 0.000 1.214 281 F CB -0.175 38.745 39.000 -0.133 0.000 0.978 281 F HN -0.107 nan 8.300 nan 0.000 0.474 282 L N -0.520 120.720 121.223 0.028 0.000 2.046 282 L HA -0.267 4.076 4.340 0.005 0.000 0.208 282 L C 2.571 179.415 176.870 -0.044 0.000 1.077 282 L CA 1.636 56.462 54.840 -0.022 0.000 0.747 282 L CB -1.076 41.015 42.059 0.054 0.000 0.896 282 L HN 0.521 nan 8.230 nan 0.000 0.432 283 W N 1.299 122.544 121.300 -0.093 0.000 2.355 283 W HA -0.235 4.428 4.660 0.005 0.000 0.309 283 W C 2.314 178.775 176.519 -0.096 0.000 1.206 283 W CA 1.751 59.050 57.345 -0.077 0.000 1.284 283 W CB -0.209 29.219 29.460 -0.053 0.000 1.145 283 W HN 0.273 nan 8.180 nan 0.000 0.502 284 Q N -1.080 118.648 119.800 -0.120 0.000 2.079 284 Q HA -0.277 4.066 4.340 0.005 0.000 0.200 284 Q C 2.131 177.960 176.000 -0.286 0.000 0.974 284 Q CA 2.008 57.703 55.803 -0.180 0.000 0.840 284 Q CB -0.641 28.101 28.738 0.008 0.000 0.898 284 Q HN 0.401 nan 8.270 nan 0.000 0.430 285 H N 1.164 119.960 119.070 -0.456 0.000 2.321 285 H HA -0.034 4.524 4.556 0.005 0.000 0.300 285 H C 1.500 176.610 175.328 -0.363 0.000 1.087 285 H CA 1.587 57.361 56.048 -0.456 0.000 1.319 285 H CB 0.057 29.402 29.762 -0.694 0.000 1.379 285 H HN 0.144 nan 8.280 nan 0.000 0.501 286 N N 0.323 118.777 118.700 -0.410 0.000 2.571 286 N HA -0.098 4.645 4.740 0.005 0.000 0.189 286 N C 1.080 176.282 175.510 -0.513 0.000 1.154 286 N CA 0.356 53.146 53.050 -0.433 0.000 0.907 286 N CB 0.121 38.430 38.487 -0.297 0.000 0.977 286 N HN 0.545 nan 8.380 nan 0.000 0.449 287 Q N 0.309 119.769 119.800 -0.567 0.000 2.432 287 Q HA -0.010 4.333 4.340 0.005 0.000 0.205 287 Q C -0.133 175.650 176.000 -0.360 0.000 0.945 287 Q CA 0.502 56.002 55.803 -0.506 0.000 0.924 287 Q CB 0.103 28.553 28.738 -0.480 0.000 1.016 287 Q HN 0.224 nan 8.270 nan 0.000 0.503 288 D N 0.481 120.639 120.400 -0.404 0.000 2.443 288 D HA 0.137 4.780 4.640 0.005 0.000 0.221 288 D C -1.926 174.085 176.300 -0.483 0.000 1.097 288 D CA -2.151 51.614 54.000 -0.391 0.000 0.865 288 D CB 1.611 42.184 40.800 -0.378 0.000 1.034 288 D HN -0.110 nan 8.370 nan 0.000 0.511 289 P HA -0.172 nan 4.420 nan 0.000 0.216 289 P C 1.656 178.478 177.300 -0.797 0.000 1.153 289 P CA 0.828 63.667 63.100 -0.436 0.000 0.858 289 P CB 0.132 31.701 31.700 -0.219 0.000 0.789 290 M N -0.178 118.609 119.600 -1.355 0.000 2.067 290 M HA -0.112 4.371 4.480 0.005 0.000 0.260 290 M C 1.942 177.624 176.300 -1.030 0.000 1.069 290 M CA 2.357 56.505 55.300 -1.921 0.000 1.117 290 M CB -1.279 30.355 32.600 -1.610 0.000 1.334 290 M HN -0.095 nan 8.290 nan 0.000 0.407 291 A N -0.193 122.216 122.820 -0.685 0.000 1.933 291 A HA -0.098 4.224 4.320 0.005 0.000 0.218 291 A C 2.233 179.547 177.584 -0.451 0.000 1.175 291 A CA 1.910 53.665 52.037 -0.470 0.000 0.628 291 A CB -1.143 17.637 19.000 -0.367 0.000 0.814 291 A HN 0.412 nan 8.150 nan 0.000 0.444 292 V N 0.610 120.210 119.914 -0.524 0.000 2.255 292 V HA -0.285 3.838 4.120 0.005 0.000 0.247 292 V C 2.268 178.246 176.094 -0.194 0.000 1.051 292 V CA 2.495 64.617 62.300 -0.298 0.000 1.018 292 V CB -0.864 30.789 31.823 -0.284 0.000 0.641 292 V HN 0.517 nan 8.190 nan 0.000 0.445 293 D N -0.253 119.987 120.400 -0.266 0.000 2.078 293 D HA -0.120 4.522 4.640 0.005 0.000 0.193 293 D C 2.299 178.456 176.300 -0.238 0.000 0.990 293 D CA 1.044 54.943 54.000 -0.167 0.000 0.827 293 D CB -0.313 40.470 40.800 -0.028 0.000 0.975 293 D HN 0.229 nan 8.370 nan 0.000 0.451 294 K N 0.319 120.429 120.400 -0.484 0.000 2.097 294 K HA -0.084 4.239 4.320 0.005 0.000 0.206 294 K C 2.089 178.349 176.600 -0.567 0.000 1.049 294 K CA 0.234 56.087 56.287 -0.723 0.000 0.933 294 K CB -0.649 30.933 32.500 -1.530 0.000 0.717 294 K HN 0.161 nan 8.250 nan 0.000 0.442 295 L N 1.108 122.127 121.223 -0.341 0.000 1.994 295 L HA -0.087 4.256 4.340 0.005 0.000 0.208 295 L C 2.190 179.067 176.870 0.013 0.000 1.071 295 L CA 2.147 57.009 54.840 0.036 0.000 0.745 295 L CB -0.994 41.190 42.059 0.208 0.000 0.892 295 L HN 0.133 nan 8.230 nan 0.000 0.431 296 A N -0.836 122.000 122.820 0.026 0.000 1.902 296 A HA -0.272 4.051 4.320 0.005 0.000 0.217 296 A C 2.341 179.930 177.584 0.008 0.000 1.181 296 A CA 1.843 53.923 52.037 0.071 0.000 0.623 296 A CB -0.802 18.237 19.000 0.065 0.000 0.818 296 A HN 0.664 nan 8.150 nan 0.000 0.443 297 E N -0.501 119.665 120.200 -0.057 0.000 2.051 297 E HA -0.123 4.230 4.350 0.005 0.000 0.192 297 E C 2.101 178.630 176.600 -0.118 0.000 0.991 297 E CA 1.087 57.444 56.400 -0.072 0.000 0.799 297 E CB -0.469 29.178 29.700 -0.088 0.000 0.748 297 E HN 0.493 nan 8.360 nan 0.000 0.449 298 G N 1.310 110.005 108.800 -0.174 0.000 2.442 298 G HA2 -0.245 3.718 3.960 0.005 0.000 0.219 298 G HA3 -0.245 3.718 3.960 0.005 0.000 0.219 298 G C 1.602 176.282 174.900 -0.367 0.000 1.141 298 G CA 0.929 45.824 45.100 -0.341 0.000 0.763 298 G HN 0.266 nan 8.290 nan 0.000 0.554 299 I N -0.071 120.413 120.570 -0.142 0.000 2.252 299 I HA -0.126 4.047 4.170 0.005 0.000 0.245 299 I C 3.052 179.185 176.117 0.027 0.000 1.102 299 I CA 0.806 62.091 61.300 -0.026 0.000 1.385 299 I CB -0.203 37.796 38.000 -0.003 0.000 1.064 299 I HN 0.086 nan 8.210 nan 0.000 0.414 300 R N 0.919 121.428 120.500 0.016 0.000 2.083 300 R HA -0.188 4.155 4.340 0.005 0.000 0.237 300 R C 2.321 178.644 176.300 0.039 0.000 1.137 300 R CA 1.467 57.591 56.100 0.040 0.000 0.951 300 R CB -0.297 30.019 30.300 0.026 0.000 0.851 300 R HN 0.371 nan 8.270 nan 0.000 0.434 301 K N -0.298 120.092 120.400 -0.016 0.000 2.026 301 K HA -0.107 4.215 4.320 0.005 0.000 0.208 301 K C 1.973 178.667 176.600 0.157 0.000 1.048 301 K CA 1.229 57.525 56.287 0.015 0.000 0.929 301 K CB -0.162 32.294 32.500 -0.072 0.000 0.713 301 K HN 0.044 nan 8.250 nan 0.000 0.439 302 F N 1.101 121.077 119.950 0.042 0.000 2.216 302 F HA -0.095 4.436 4.527 0.006 0.000 0.300 302 F C 2.450 178.270 175.800 0.033 0.000 1.085 302 F CA 0.628 58.652 58.000 0.039 0.000 1.326 302 F CB -1.063 37.955 39.000 0.029 0.000 1.027 302 F HN 0.026 nan 8.300 nan 0.000 0.497 303 A N 0.214 123.168 122.820 0.223 0.000 1.898 303 A HA -0.128 4.195 4.320 0.005 0.000 0.216 303 A C 2.356 180.006 177.584 0.110 0.000 1.181 303 A CA 1.379 53.497 52.037 0.136 0.000 0.620 303 A CB -0.967 18.098 19.000 0.109 0.000 0.819 303 A HN 0.334 nan 8.150 nan 0.000 0.442 304 I N -0.102 120.534 120.570 0.110 0.000 2.252 304 I HA -0.223 3.950 4.170 0.005 0.000 0.245 304 I C 1.772 177.943 176.117 0.091 0.000 1.102 304 I CA 1.394 62.746 61.300 0.087 0.000 1.385 304 I CB -0.453 37.593 38.000 0.076 0.000 1.064 304 I HN 0.260 nan 8.210 nan 0.000 0.414 305 D N 0.325 120.799 120.400 0.124 0.000 2.144 305 D HA -0.236 4.407 4.640 0.005 0.000 0.199 305 D C 2.064 178.409 176.300 0.074 0.000 0.984 305 D CA 1.206 55.271 54.000 0.109 0.000 0.834 305 D CB -0.217 40.674 40.800 0.151 0.000 0.955 305 D HN 0.279 nan 8.370 nan 0.000 0.465 306 Q N 1.100 120.944 119.800 0.073 0.000 2.050 306 Q HA -0.156 4.186 4.340 0.005 0.000 0.202 306 Q C 1.825 177.851 176.000 0.043 0.000 0.980 306 Q CA 1.543 57.373 55.803 0.046 0.000 0.840 306 Q CB -0.135 28.630 28.738 0.046 0.000 0.898 306 Q HN 0.301 nan 8.270 nan 0.000 0.424 307 E N -0.236 119.994 120.200 0.050 0.000 2.110 307 E HA -0.189 4.164 4.350 0.005 0.000 0.193 307 E C 1.957 178.581 176.600 0.040 0.000 0.988 307 E CA 1.256 57.681 56.400 0.043 0.000 0.804 307 E CB -0.018 29.709 29.700 0.045 0.000 0.745 307 E HN 0.282 nan 8.360 nan 0.000 0.458 308 K N 0.517 120.944 120.400 0.044 0.000 2.097 308 K HA -0.107 4.216 4.320 0.005 0.000 0.206 308 K C 2.237 178.859 176.600 0.036 0.000 1.049 308 K CA 0.726 57.037 56.287 0.040 0.000 0.933 308 K CB -0.126 32.401 32.500 0.046 0.000 0.717 308 K HN 0.151 nan 8.250 nan 0.000 0.442 309 L N 1.379 122.624 121.223 0.036 0.000 2.056 309 L HA -0.198 4.144 4.340 0.005 0.000 0.207 309 L C 2.000 178.887 176.870 0.028 0.000 1.078 309 L CA 1.491 56.350 54.840 0.031 0.000 0.749 309 L CB -0.080 41.995 42.059 0.026 0.000 0.901 309 L HN 0.243 nan 8.230 nan 0.000 0.433 310 E N -0.608 119.609 120.200 0.028 0.000 2.150 310 E HA -0.221 4.132 4.350 0.005 0.000 0.193 310 E C 2.016 178.632 176.600 0.026 0.000 0.985 310 E CA 0.514 56.930 56.400 0.027 0.000 0.814 310 E CB 0.099 29.815 29.700 0.027 0.000 0.752 310 E HN 0.249 nan 8.360 nan 0.000 0.466 311 K N 1.104 121.521 120.400 0.027 0.000 1.985 311 K HA -0.130 4.192 4.320 0.005 0.000 0.210 311 K C 2.121 178.736 176.600 0.025 0.000 1.047 311 K CA 1.166 57.468 56.287 0.025 0.000 0.932 311 K CB -0.442 32.074 32.500 0.026 0.000 0.716 311 K HN 0.156 nan 8.250 nan 0.000 0.439 312 M N 0.581 120.197 119.600 0.027 0.000 2.082 312 M HA -0.222 4.260 4.480 0.005 0.000 0.258 312 M C 1.785 178.101 176.300 0.026 0.000 1.069 312 M CA 1.604 56.920 55.300 0.027 0.000 1.102 312 M CB -0.051 32.566 32.600 0.029 0.000 1.336 312 M HN 0.016 nan 8.290 nan 0.000 0.404 313 I N 0.282 120.868 120.570 0.027 0.000 2.286 313 I HA -0.161 4.012 4.170 0.005 0.000 0.248 313 I C 2.653 178.785 176.117 0.025 0.000 1.115 313 I CA 1.598 62.915 61.300 0.028 0.000 1.392 313 I CB -2.289 35.728 38.000 0.029 0.000 1.065 313 I HN 0.447 nan 8.210 nan 0.000 0.418 314 G N 1.055 109.870 108.800 0.023 0.000 2.440 314 G HA2 -0.229 3.734 3.960 0.005 0.000 0.218 314 G HA3 -0.229 3.734 3.960 0.005 0.000 0.218 314 G C 1.096 176.007 174.900 0.018 0.000 1.154 314 G CA 0.665 45.777 45.100 0.020 0.000 0.767 314 G HN 0.358 nan 8.290 nan 0.000 0.552 315 D N 0.162 120.573 120.400 0.019 0.000 2.371 315 D HA 0.046 4.689 4.640 0.005 0.000 0.234 315 D C 1.895 178.205 176.300 0.017 0.000 1.049 315 D CA 0.325 54.335 54.000 0.017 0.000 0.907 315 D CB 0.269 41.080 40.800 0.017 0.000 0.891 315 D HN 0.353 nan 8.370 nan 0.000 0.531 316 L N -0.510 120.724 121.223 0.019 0.000 2.817 316 L HA 0.213 4.556 4.340 0.005 0.000 0.248 316 L C 0.957 177.838 176.870 0.018 0.000 1.133 316 L CA 0.008 54.860 54.840 0.020 0.000 0.935 316 L CB 0.549 42.622 42.059 0.024 0.000 1.266 316 L HN -0.115 nan 8.230 nan 0.000 0.535 317 L N 0.000 121.233 121.223 0.017 0.000 2.949 317 L HA 0.000 4.343 4.340 0.005 0.000 0.249 317 L CA 0.000 54.848 54.840 0.013 0.000 0.813 317 L CB 0.000 42.067 42.059 0.013 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502