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 1fay_1_B DATA FIRST_RESID 1 DATA SEQUENCE ETQSFNFDHF EENSKELNLQ RQASIKSNGV LELTKLTKNG VPVWKSTGRA DATA SEQUENCE LYAEPIKIWD STTGNVASFE TRFSFNITQP YAYPEPADGL TFFMVPPNSP DATA SEQUENCE QGEDGGNLGV FKPPEGDNAF AVEFDTFQNT WDPQVPHIGI DVNSIVSSKT DATA SEQUENCE LHFQLENGGV ANVVIKYDSP TKILNVVLAF HSVGTVYTLS NIVDLKQEFP DATA SEQUENCE NSEWVNVGLS ATTGYQKNAV ETHEIISWSF TSSLQE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.402 56.400 0.003 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 2 T N 1.087 115.649 114.554 0.013 0.000 2.886 2 T HA 0.477 4.825 4.350 -0.003 0.000 0.292 2 T C -1.400 173.323 174.700 0.039 0.000 1.012 2 T CA -0.495 61.611 62.100 0.011 0.000 0.982 2 T CB 1.794 70.656 68.868 -0.010 0.000 1.018 2 T HN 0.060 nan 8.240 nan 0.000 0.451 3 Q N 1.687 121.521 119.800 0.057 0.000 2.337 3 Q HA 0.756 5.094 4.340 -0.003 0.000 0.270 3 Q C -1.081 174.968 176.000 0.082 0.000 1.043 3 Q CA -0.848 55.020 55.803 0.109 0.000 0.794 3 Q CB 2.352 31.201 28.738 0.185 0.000 1.281 3 Q HN 0.565 nan 8.270 nan 0.000 0.446 4 S N 1.624 117.358 115.700 0.057 0.000 2.618 4 S HA 0.876 5.344 4.470 -0.003 0.000 0.277 4 S C -1.333 173.264 174.600 -0.005 0.000 1.138 4 S CA -0.809 57.363 58.200 -0.046 0.000 0.844 4 S CB 1.338 64.479 63.200 -0.098 0.000 1.127 4 S HN 0.598 nan 8.310 nan 0.000 0.474 5 F N -0.173 119.613 119.950 -0.274 0.000 2.690 5 F HA 0.789 5.314 4.527 -0.003 0.000 0.311 5 F C -1.563 173.910 175.800 -0.545 0.000 1.111 5 F CA -0.739 56.993 58.000 -0.448 0.000 1.003 5 F CB 1.053 39.649 39.000 -0.673 0.000 1.283 5 F HN 0.549 nan 8.300 nan 0.000 0.442 6 N N 2.054 120.508 118.700 -0.410 0.000 2.336 6 N HA 0.637 5.375 4.740 -0.003 0.000 0.290 6 N C -2.314 172.879 175.510 -0.528 0.000 1.058 6 N CA -0.670 52.135 53.050 -0.407 0.000 0.865 6 N CB 1.741 40.094 38.487 -0.223 0.000 1.581 6 N HN 0.609 nan 8.380 nan 0.000 0.480 7 F N 1.279 121.226 119.950 -0.004 0.000 2.552 7 F HA 0.347 4.872 4.527 -0.002 0.000 0.369 7 F C 1.358 177.053 175.800 -0.175 0.000 1.112 7 F CA -0.719 57.180 58.000 -0.168 0.000 1.129 7 F CB 1.020 39.751 39.000 -0.447 0.000 1.360 7 F HN 0.708 nan 8.300 nan 0.000 0.473 8 D N -0.085 120.337 120.400 0.036 0.000 2.264 8 D HA 0.227 4.865 4.640 -0.003 0.000 0.208 8 D C 0.795 177.111 176.300 0.026 0.000 0.966 8 D CA 1.897 55.918 54.000 0.035 0.000 0.864 8 D CB -0.595 40.222 40.800 0.028 0.000 0.933 8 D HN 0.777 nan 8.370 nan 0.000 0.499 9 H N -3.054 116.001 119.070 -0.025 0.000 2.967 9 H HA 0.655 5.209 4.556 -0.003 0.000 0.318 9 H C -1.853 173.386 175.328 -0.148 0.000 1.375 9 H CA -1.015 55.023 56.048 -0.016 0.000 1.132 9 H CB 0.849 30.650 29.762 0.064 0.000 1.848 9 H HN 0.131 nan 8.280 nan 0.000 0.524 10 F N 1.287 121.314 119.950 0.129 0.000 2.388 10 F HA 0.585 5.111 4.527 -0.002 0.000 0.358 10 F C 0.653 176.485 175.800 0.053 0.000 1.122 10 F CA 0.005 58.042 58.000 0.062 0.000 1.056 10 F CB 1.505 40.507 39.000 0.004 0.000 1.155 10 F HN 1.027 nan 8.300 nan 0.000 0.461 11 E N 1.456 121.780 120.200 0.206 0.000 2.266 11 E HA 0.582 4.930 4.350 -0.003 0.000 0.277 11 E C 0.048 176.720 176.600 0.120 0.000 1.018 11 E CA -0.321 56.164 56.400 0.142 0.000 0.840 11 E CB 0.389 30.159 29.700 0.117 0.000 1.082 11 E HN 0.765 nan 8.360 nan 0.000 0.395 12 E N 0.013 120.264 120.200 0.084 0.000 2.392 12 E HA 0.417 4.765 4.350 -0.003 0.000 0.264 12 E C 1.064 177.689 176.600 0.042 0.000 1.024 12 E CA 0.559 56.991 56.400 0.053 0.000 0.903 12 E CB -0.869 28.855 29.700 0.039 0.000 0.963 12 E HN 2.261 nan 8.360 nan 0.000 0.432 13 N N -0.624 118.090 118.700 0.024 0.000 2.735 13 N HA 0.073 4.811 4.740 -0.003 0.000 0.248 13 N C 0.610 176.135 175.510 0.024 0.000 1.083 13 N CA 1.650 54.709 53.050 0.015 0.000 0.703 13 N CB -2.252 36.242 38.487 0.012 0.000 1.005 13 N HN 2.130 nan 8.380 nan 0.000 0.550 14 S N -0.885 114.837 115.700 0.037 0.000 2.564 14 S HA 0.739 5.207 4.470 -0.003 0.000 0.278 14 S C 1.480 176.092 174.600 0.020 0.000 1.333 14 S CA 0.840 59.073 58.200 0.055 0.000 1.048 14 S CB 0.404 63.667 63.200 0.105 0.000 0.900 14 S HN 1.885 nan 8.310 nan 0.000 0.505 15 K N 1.147 121.555 120.400 0.014 0.000 2.476 15 K HA 0.202 4.521 4.320 -0.003 0.000 0.196 15 K C 1.028 177.586 176.600 -0.070 0.000 1.025 15 K CA 0.898 57.169 56.287 -0.027 0.000 1.138 15 K CB -0.482 32.004 32.500 -0.024 0.000 0.860 15 K HN 0.841 nan 8.250 nan 0.000 0.515 16 E N -0.896 119.281 120.200 -0.038 0.000 2.152 16 E HA 0.196 4.544 4.350 -0.003 0.000 0.195 16 E C 0.719 177.212 176.600 -0.180 0.000 0.934 16 E CA 0.617 56.942 56.400 -0.125 0.000 0.869 16 E CB 0.209 29.986 29.700 0.128 0.000 0.842 16 E HN 0.426 nan 8.360 nan 0.000 0.472 17 L N 2.310 123.505 121.223 -0.046 0.000 2.265 17 L HA 0.387 4.726 4.340 -0.003 0.000 0.288 17 L C 0.010 176.838 176.870 -0.071 0.000 1.058 17 L CA -0.568 54.236 54.840 -0.059 0.000 0.809 17 L CB 0.309 42.311 42.059 -0.095 0.000 1.179 17 L HN -0.003 nan 8.230 nan 0.000 0.429 18 N N 3.806 122.462 118.700 -0.073 0.000 2.500 18 N HA 0.477 5.216 4.740 -0.003 0.000 0.236 18 N C -0.634 174.848 175.510 -0.046 0.000 1.022 18 N CA -0.171 52.840 53.050 -0.064 0.000 0.935 18 N CB 0.713 39.156 38.487 -0.074 0.000 1.147 18 N HN 0.706 nan 8.380 nan 0.000 0.512 19 L N 2.264 123.455 121.223 -0.053 0.000 2.395 19 L HA 0.326 4.664 4.340 -0.003 0.000 0.269 19 L C 0.542 177.387 176.870 -0.042 0.000 1.133 19 L CA -0.393 54.413 54.840 -0.056 0.000 0.812 19 L CB 0.834 42.850 42.059 -0.072 0.000 1.125 19 L HN 0.311 nan 8.230 nan 0.000 0.452 20 Q N 2.592 122.369 119.800 -0.039 0.000 2.397 20 Q HA 0.544 4.882 4.340 -0.003 0.000 0.275 20 Q C -0.651 175.327 176.000 -0.036 0.000 1.090 20 Q CA -0.982 54.801 55.803 -0.032 0.000 0.809 20 Q CB 2.922 31.647 28.738 -0.022 0.000 1.362 20 Q HN 0.477 nan 8.270 nan 0.000 0.431 21 R N 0.336 120.815 120.500 -0.034 0.000 3.650 21 R HA -0.273 4.065 4.340 -0.003 0.000 0.550 21 R C 0.990 177.269 176.300 -0.035 0.000 0.241 21 R CA 1.149 57.230 56.100 -0.033 0.000 1.706 21 R CB -0.955 29.327 30.300 -0.030 0.000 0.943 21 R HN 0.803 nan 8.270 nan 0.000 0.591 22 Q N -0.122 119.659 119.800 -0.031 0.000 2.404 22 Q HA -0.115 4.224 4.340 -0.003 0.000 0.214 22 Q C 0.684 176.663 176.000 -0.034 0.000 0.992 22 Q CA 1.725 57.510 55.803 -0.029 0.000 0.899 22 Q CB -0.452 28.276 28.738 -0.018 0.000 0.921 22 Q HN 0.482 nan 8.270 nan 0.000 0.453 23 A N 1.880 124.674 122.820 -0.044 0.000 2.491 23 A HA 0.311 4.629 4.320 -0.003 0.000 0.261 23 A C 0.489 178.030 177.584 -0.071 0.000 1.101 23 A CA 0.237 52.236 52.037 -0.064 0.000 0.772 23 A CB 0.130 19.082 19.000 -0.080 0.000 1.043 23 A HN 0.320 nan 8.150 nan 0.000 0.501 24 S N 1.967 117.620 115.700 -0.077 0.000 2.806 24 S HA 0.812 5.281 4.470 -0.003 0.000 0.306 24 S C -0.667 173.879 174.600 -0.091 0.000 1.167 24 S CA -0.758 57.400 58.200 -0.070 0.000 0.847 24 S CB 1.066 64.239 63.200 -0.045 0.000 1.216 24 S HN 0.571 nan 8.310 nan 0.000 0.532 25 I N 1.154 121.686 120.570 -0.063 0.000 2.410 25 I HA 0.367 4.535 4.170 -0.003 0.000 0.286 25 I C -0.276 175.838 176.117 -0.006 0.000 1.009 25 I CA -0.664 60.605 61.300 -0.052 0.000 1.111 25 I CB 1.844 39.827 38.000 -0.028 0.000 1.262 25 I HN 0.592 nan 8.210 nan 0.000 0.443 26 K N 3.440 123.843 120.400 0.006 0.000 2.382 26 K HA 0.218 4.537 4.320 -0.003 0.000 0.275 26 K C 1.365 177.993 176.600 0.046 0.000 1.009 26 K CA 0.253 56.555 56.287 0.026 0.000 0.970 26 K CB 0.820 33.339 32.500 0.033 0.000 0.934 26 K HN 0.822 nan 8.250 nan 0.000 0.479 27 S N 2.208 117.932 115.700 0.040 0.000 2.440 27 S HA -0.249 4.220 4.470 -0.003 0.000 0.238 27 S C 1.903 176.538 174.600 0.058 0.000 1.010 27 S CA 2.017 60.244 58.200 0.045 0.000 0.972 27 S CB -1.054 62.167 63.200 0.034 0.000 0.774 27 S HN 0.792 nan 8.310 nan 0.000 0.501 28 N N 0.710 119.448 118.700 0.063 0.000 2.519 28 N HA 0.305 5.043 4.740 -0.003 0.000 0.186 28 N C 1.702 177.272 175.510 0.099 0.000 1.062 28 N CA 1.177 54.271 53.050 0.074 0.000 0.910 28 N CB -0.892 37.638 38.487 0.073 0.000 0.958 28 N HN 1.624 nan 8.380 nan 0.000 0.445 29 G N -1.701 107.170 108.800 0.118 0.000 2.149 29 G HA2 -0.051 3.908 3.960 -0.003 0.000 0.235 29 G HA3 -0.051 3.908 3.960 -0.003 0.000 0.235 29 G C -0.144 174.908 174.900 0.252 0.000 1.018 29 G CA 0.285 45.486 45.100 0.167 0.000 0.728 29 G HN 0.942 nan 8.290 nan 0.000 0.508 30 V N 0.276 120.316 119.914 0.210 0.000 2.769 30 V HA 0.738 4.856 4.120 -0.003 0.000 0.312 30 V C 0.166 176.298 176.094 0.063 0.000 1.061 30 V CA -1.007 61.427 62.300 0.223 0.000 0.931 30 V CB 1.926 33.836 31.823 0.146 0.000 1.010 30 V HN 0.503 nan 8.190 nan 0.000 0.433 31 L N 3.997 125.147 121.223 -0.121 0.000 2.260 31 L HA 0.485 4.823 4.340 -0.003 0.000 0.289 31 L C 0.079 176.833 176.870 -0.193 0.000 1.057 31 L CA 0.422 55.004 54.840 -0.430 0.000 0.811 31 L CB 0.896 42.285 42.059 -1.116 0.000 1.184 31 L HN 0.789 nan 8.230 nan 0.000 0.429 32 E N 4.704 124.827 120.200 -0.128 0.000 2.055 32 E HA 0.176 4.524 4.350 -0.003 0.000 0.274 32 E C 0.409 176.970 176.600 -0.064 0.000 0.949 32 E CA -0.275 56.092 56.400 -0.056 0.000 0.775 32 E CB 0.774 30.459 29.700 -0.026 0.000 1.097 32 E HN 0.869 nan 8.360 nan 0.000 0.404 33 L N 2.996 124.194 121.223 -0.041 0.000 2.093 33 L HA -0.027 4.311 4.340 -0.003 0.000 0.208 33 L C 1.193 178.071 176.870 0.013 0.000 1.085 33 L CA 1.109 55.928 54.840 -0.036 0.000 0.755 33 L CB -0.146 41.889 42.059 -0.041 0.000 0.904 33 L HN 0.542 nan 8.230 nan 0.000 0.435 34 T N -2.175 112.416 114.554 0.062 0.000 2.921 34 T HA 0.339 4.688 4.350 -0.003 0.000 0.297 34 T C -0.546 174.167 174.700 0.022 0.000 1.013 34 T CA -1.105 61.032 62.100 0.062 0.000 0.990 34 T CB 1.867 70.826 68.868 0.151 0.000 1.023 34 T HN -0.022 nan 8.240 nan 0.000 0.447 35 K N 2.473 122.876 120.400 0.006 0.000 2.258 35 K HA 0.332 4.650 4.320 -0.003 0.000 0.264 35 K C 0.147 176.748 176.600 0.002 0.000 1.007 35 K CA -0.781 55.503 56.287 -0.005 0.000 0.941 35 K CB 1.174 33.663 32.500 -0.018 0.000 0.966 35 K HN 0.442 nan 8.250 nan 0.000 0.480 36 L N 0.898 122.124 121.223 0.005 0.000 2.575 36 L HA 0.044 4.382 4.340 -0.003 0.000 0.228 36 L C -0.087 176.805 176.870 0.035 0.000 1.075 36 L CA 0.929 55.786 54.840 0.028 0.000 0.867 36 L CB 0.613 42.688 42.059 0.026 0.000 1.097 36 L HN 0.968 nan 8.230 nan 0.000 0.485 37 T N -2.303 112.257 114.554 0.010 0.000 3.237 37 T HA 0.345 4.693 4.350 -0.003 0.000 0.319 37 T C -0.792 173.895 174.700 -0.022 0.000 1.037 37 T CA -0.648 61.452 62.100 -0.001 0.000 1.048 37 T CB 1.320 70.197 68.868 0.015 0.000 1.081 37 T HN 0.068 nan 8.240 nan 0.000 0.455 38 K N 2.822 123.195 120.400 -0.045 0.000 2.425 38 K HA 0.476 4.794 4.320 -0.003 0.000 0.259 38 K C -0.019 176.553 176.600 -0.046 0.000 0.978 38 K CA -0.592 55.667 56.287 -0.048 0.000 0.883 38 K CB 0.344 32.804 32.500 -0.066 0.000 1.110 38 K HN 0.695 nan 8.250 nan 0.000 0.436 39 N N 2.961 121.642 118.700 -0.032 0.000 2.926 39 N HA -0.153 4.585 4.740 -0.003 0.000 0.249 39 N C 0.434 175.932 175.510 -0.020 0.000 1.100 39 N CA 1.202 54.235 53.050 -0.027 0.000 0.777 39 N CB -1.160 37.306 38.487 -0.035 0.000 1.112 39 N HN 1.057 nan 8.380 nan 0.000 0.552 40 G N -2.338 106.454 108.800 -0.013 0.000 2.299 40 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.237 40 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.237 40 G C 0.335 175.235 174.900 -0.000 0.000 1.027 40 G CA 0.758 45.855 45.100 -0.004 0.000 0.619 40 G HN 1.179 nan 8.290 nan 0.000 0.513 41 V N 1.866 121.772 119.914 -0.012 0.000 2.481 41 V HA 0.775 4.893 4.120 -0.003 0.000 0.286 41 V C -1.463 174.623 176.094 -0.014 0.000 1.042 41 V CA -1.749 60.545 62.300 -0.010 0.000 0.928 41 V CB 1.087 32.894 31.823 -0.028 0.000 0.986 41 V HN 0.162 nan 8.190 nan 0.000 0.462 42 P HA 0.387 nan 4.420 nan 0.000 0.268 42 P C -0.617 176.675 177.300 -0.013 0.000 1.205 42 P CA 0.384 63.515 63.100 0.052 0.000 0.771 42 P CB 1.398 33.173 31.700 0.124 0.000 0.858 43 V N 0.073 119.969 119.914 -0.031 0.000 3.158 43 V HA 0.875 4.994 4.120 -0.003 0.000 0.311 43 V C -0.787 175.321 176.094 0.023 0.000 1.181 43 V CA -0.891 61.273 62.300 -0.227 0.000 1.054 43 V CB 1.788 33.440 31.823 -0.285 0.000 1.085 43 V HN 0.850 nan 8.190 nan 0.000 0.446 44 W N -1.064 120.232 121.300 -0.006 0.000 3.179 44 W HA 0.745 5.403 4.660 -0.003 0.000 0.372 44 W C 0.238 176.774 176.519 0.027 0.000 1.137 44 W CA -0.919 56.429 57.345 0.005 0.000 1.100 44 W CB 0.808 30.262 29.460 -0.010 0.000 1.503 44 W HN 0.839 nan 8.180 nan 0.000 0.601 45 K N 0.757 121.396 120.400 0.398 0.000 3.156 45 K HA -0.235 4.084 4.320 -0.003 0.000 0.266 45 K C -0.181 176.498 176.600 0.131 0.000 0.966 45 K CA 0.974 57.441 56.287 0.300 0.000 0.719 45 K CB -0.987 31.674 32.500 0.269 0.000 1.333 45 K HN 0.567 nan 8.250 nan 0.000 0.468 46 S N 0.259 116.028 115.700 0.115 0.000 2.554 46 S HA 0.489 4.957 4.470 -0.003 0.000 0.278 46 S C -0.525 174.120 174.600 0.075 0.000 1.242 46 S CA -0.142 58.094 58.200 0.061 0.000 1.051 46 S CB 1.512 64.742 63.200 0.049 0.000 0.986 46 S HN 0.296 nan 8.310 nan 0.000 0.502 47 T N 3.078 117.656 114.554 0.040 0.000 2.991 47 T HA 0.651 5.000 4.350 -0.003 0.000 0.303 47 T C -0.334 174.364 174.700 -0.003 0.000 1.015 47 T CA -0.672 61.443 62.100 0.024 0.000 1.007 47 T CB 1.487 70.365 68.868 0.017 0.000 1.034 47 T HN 0.776 nan 8.240 nan 0.000 0.446 48 G N 2.389 111.181 108.800 -0.013 0.000 2.687 48 G HA2 0.714 4.672 3.960 -0.003 0.000 0.301 48 G HA3 0.714 4.672 3.960 -0.003 0.000 0.301 48 G C -1.112 173.759 174.900 -0.050 0.000 1.416 48 G CA -0.795 44.286 45.100 -0.032 0.000 1.005 48 G HN 0.575 nan 8.290 nan 0.000 0.509 49 R N 0.195 120.669 120.500 -0.044 0.000 2.807 49 R HA 0.808 5.147 4.340 -0.003 0.000 0.276 49 R C -0.898 175.391 176.300 -0.019 0.000 0.979 49 R CA -0.842 55.253 56.100 -0.008 0.000 0.928 49 R CB 2.692 32.996 30.300 0.008 0.000 1.191 49 R HN 0.697 nan 8.270 nan 0.000 0.471 50 A N 2.695 125.507 122.820 -0.013 0.000 2.442 50 A HA 0.539 4.857 4.320 -0.003 0.000 0.284 50 A C -1.432 176.149 177.584 -0.006 0.000 1.058 50 A CA -0.563 51.442 52.037 -0.052 0.000 0.738 50 A CB 0.753 19.663 19.000 -0.150 0.000 1.242 50 A HN 0.373 nan 8.150 nan 0.000 0.421 51 L N 0.814 122.056 121.223 0.031 0.000 2.335 51 L HA 0.565 4.904 4.340 -0.003 0.000 0.268 51 L C -0.241 176.691 176.870 0.103 0.000 1.016 51 L CA -0.657 54.213 54.840 0.050 0.000 0.805 51 L CB 0.798 42.865 42.059 0.013 0.000 1.311 51 L HN 0.673 nan 8.230 nan 0.000 0.456 52 Y N -0.010 120.249 120.300 -0.069 0.000 2.335 52 Y HA 0.487 5.036 4.550 -0.003 0.000 0.339 52 Y C 1.080 176.885 175.900 -0.159 0.000 0.987 52 Y CA -0.420 57.548 58.100 -0.220 0.000 1.140 52 Y CB 1.624 39.738 38.460 -0.576 0.000 1.173 52 Y HN 0.732 nan 8.280 nan 0.000 0.486 53 A N 3.790 126.234 122.820 -0.627 0.000 1.929 53 A HA -0.205 4.114 4.320 -0.003 0.000 0.221 53 A C 1.199 178.591 177.584 -0.320 0.000 1.211 53 A CA 2.206 53.977 52.037 -0.442 0.000 0.657 53 A CB -1.396 17.335 19.000 -0.447 0.000 0.827 53 A HN 0.865 nan 8.150 nan 0.000 0.462 54 E N 0.530 120.494 120.200 -0.394 0.000 2.301 54 E HA 0.535 4.883 4.350 -0.003 0.000 0.275 54 E C -2.803 173.892 176.600 0.158 0.000 1.030 54 E CA -2.247 54.133 56.400 -0.032 0.000 0.852 54 E CB -0.186 29.577 29.700 0.105 0.000 1.060 54 E HN 0.404 nan 8.360 nan 0.000 0.401 55 P HA 0.257 nan 4.420 nan 0.000 0.276 55 P C -0.563 176.981 177.300 0.406 0.000 1.230 55 P CA -0.451 62.776 63.100 0.212 0.000 0.776 55 P CB 0.916 32.694 31.700 0.131 0.000 0.888 56 I N 3.290 124.017 120.570 0.262 0.000 2.365 56 I HA 0.207 4.376 4.170 -0.003 0.000 0.291 56 I C 0.822 176.957 176.117 0.030 0.000 1.004 56 I CA -0.940 60.465 61.300 0.174 0.000 1.311 56 I CB 0.522 38.535 38.000 0.022 0.000 1.401 56 I HN 0.358 nan 8.210 nan 0.000 0.491 57 K N 4.213 124.460 120.400 -0.255 0.000 2.276 57 K HA 0.321 4.639 4.320 -0.003 0.000 0.285 57 K C 0.924 177.302 176.600 -0.370 0.000 1.062 57 K CA -0.242 55.565 56.287 -0.800 0.000 0.918 57 K CB 0.927 32.621 32.500 -1.343 0.000 1.055 57 K HN 0.679 nan 8.250 nan 0.000 0.477 58 I N 1.246 121.636 120.570 -0.299 0.000 3.708 58 I HA 0.345 4.513 4.170 -0.003 0.000 0.302 58 I C 0.096 176.314 176.117 0.168 0.000 1.255 58 I CA -0.474 60.815 61.300 -0.019 0.000 1.362 58 I CB -1.203 36.808 38.000 0.019 0.000 1.100 58 I HN 0.733 nan 8.210 nan 0.000 0.434 59 W N -0.680 120.512 121.300 -0.181 0.000 3.248 59 W HA 0.640 5.298 4.660 -0.003 0.000 0.311 59 W C -2.275 174.160 176.519 -0.140 0.000 1.258 59 W CA -1.141 56.140 57.345 -0.105 0.000 1.191 59 W CB 0.680 30.123 29.460 -0.027 0.000 1.389 59 W HN -0.038 nan 8.180 nan 0.000 0.561 60 D N 1.124 121.543 120.400 0.031 0.000 2.256 60 D HA 0.422 5.060 4.640 -0.003 0.000 0.240 60 D C 1.303 177.627 176.300 0.039 0.000 1.062 60 D CA 0.563 54.503 54.000 -0.100 0.000 0.832 60 D CB 2.278 43.056 40.800 -0.036 0.000 1.135 60 D HN 0.565 nan 8.370 nan 0.000 0.484 61 S N 2.698 118.327 115.700 -0.118 0.000 2.348 61 S HA -0.167 4.301 4.470 -0.003 0.000 0.221 61 S C 1.807 176.459 174.600 0.088 0.000 1.033 61 S CA 2.472 60.687 58.200 0.025 0.000 1.010 61 S CB -0.923 62.238 63.200 -0.065 0.000 0.891 61 S HN 0.713 nan 8.310 nan 0.000 0.442 62 T N 0.269 114.845 114.554 0.037 0.000 2.639 62 T HA 0.188 4.536 4.350 -0.003 0.000 0.261 62 T C 2.332 177.065 174.700 0.055 0.000 1.053 62 T CA 3.520 65.646 62.100 0.043 0.000 1.158 62 T CB -1.710 67.173 68.868 0.025 0.000 0.863 62 T HN 0.551 nan 8.240 nan 0.000 0.413 63 T N -0.057 114.525 114.554 0.047 0.000 2.708 63 T HA 0.325 4.674 4.350 -0.003 0.000 0.266 63 T C 2.494 177.240 174.700 0.077 0.000 1.037 63 T CA 2.419 64.549 62.100 0.050 0.000 1.146 63 T CB -0.851 68.039 68.868 0.036 0.000 0.865 63 T HN 1.728 nan 8.240 nan 0.000 0.435 64 G N 0.790 109.664 108.800 0.124 0.000 2.131 64 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.223 64 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.223 64 G C -0.103 174.886 174.900 0.149 0.000 0.990 64 G CA 0.111 45.310 45.100 0.165 0.000 0.671 64 G HN 0.741 nan 8.290 nan 0.000 0.521 65 N N -0.078 118.705 118.700 0.138 0.000 2.473 65 N HA 0.538 5.276 4.740 -0.003 0.000 0.291 65 N C 0.077 175.686 175.510 0.166 0.000 1.083 65 N CA -0.254 52.862 53.050 0.110 0.000 0.951 65 N CB 2.350 40.874 38.487 0.062 0.000 1.164 65 N HN 0.089 nan 8.380 nan 0.000 0.480 66 V N 0.894 120.891 119.914 0.137 0.000 2.532 66 V HA 0.504 4.623 4.120 -0.003 0.000 0.295 66 V C 0.752 176.935 176.094 0.149 0.000 1.041 66 V CA -0.962 61.452 62.300 0.191 0.000 0.926 66 V CB 1.284 33.208 31.823 0.168 0.000 0.992 66 V HN 0.778 nan 8.190 nan 0.000 0.457 67 A N 3.496 126.432 122.820 0.194 0.000 2.327 67 A HA 0.689 5.008 4.320 -0.003 0.000 0.255 67 A C 0.315 178.024 177.584 0.208 0.000 1.099 67 A CA -0.225 51.910 52.037 0.164 0.000 0.801 67 A CB 0.327 19.428 19.000 0.169 0.000 1.062 67 A HN 0.835 nan 8.150 nan 0.000 0.496 68 S N -0.355 115.421 115.700 0.126 0.000 2.521 68 S HA 0.750 5.218 4.470 -0.003 0.000 0.295 68 S C -0.887 173.766 174.600 0.088 0.000 1.098 68 S CA -0.374 57.828 58.200 0.003 0.000 0.999 68 S CB 1.055 64.167 63.200 -0.147 0.000 1.034 68 S HN 0.869 nan 8.310 nan 0.000 0.483 69 F N -0.286 119.649 119.950 -0.026 0.000 2.643 69 F HA 0.857 5.383 4.527 -0.003 0.000 0.314 69 F C -0.801 174.875 175.800 -0.206 0.000 1.096 69 F CA -0.986 56.887 58.000 -0.211 0.000 0.953 69 F CB 1.367 40.218 39.000 -0.247 0.000 1.345 69 F HN 0.553 nan 8.300 nan 0.000 0.468 70 E N 0.710 120.738 120.200 -0.288 0.000 2.304 70 E HA 0.477 4.826 4.350 -0.003 0.000 0.277 70 E C -1.952 174.536 176.600 -0.186 0.000 0.898 70 E CA -0.580 55.675 56.400 -0.242 0.000 0.764 70 E CB 2.357 31.922 29.700 -0.225 0.000 1.216 70 E HN 0.944 nan 8.360 nan 0.000 0.419 71 T N 3.363 117.921 114.554 0.008 0.000 2.912 71 T HA 0.626 4.975 4.350 -0.003 0.000 0.299 71 T C -1.266 173.547 174.700 0.190 0.000 1.052 71 T CA -0.557 61.645 62.100 0.170 0.000 0.996 71 T CB 0.951 70.147 68.868 0.547 0.000 1.070 71 T HN 0.489 nan 8.240 nan 0.000 0.465 72 R N 2.414 123.073 120.500 0.266 0.000 2.807 72 R HA 0.854 5.192 4.340 -0.003 0.000 0.276 72 R C -1.338 175.263 176.300 0.502 0.000 0.979 72 R CA -0.831 55.379 56.100 0.183 0.000 0.928 72 R CB 1.847 32.182 30.300 0.059 0.000 1.191 72 R HN 0.666 nan 8.270 nan 0.000 0.471 73 F N -2.422 117.681 119.950 0.256 0.000 2.725 73 F HA 0.532 5.057 4.527 -0.003 0.000 0.309 73 F C -1.429 174.448 175.800 0.128 0.000 1.132 73 F CA -0.966 57.214 58.000 0.301 0.000 0.957 73 F CB 1.433 40.650 39.000 0.361 0.000 1.286 73 F HN 0.260 nan 8.300 nan 0.000 0.440 74 S N 2.121 118.037 115.700 0.361 0.000 2.472 74 S HA 0.844 5.313 4.470 -0.003 0.000 0.303 74 S C -1.187 173.588 174.600 0.291 0.000 1.099 74 S CA -0.581 57.692 58.200 0.121 0.000 1.077 74 S CB 1.302 64.559 63.200 0.095 0.000 1.031 74 S HN 0.741 nan 8.310 nan 0.000 0.487 75 F N 0.618 120.647 119.950 0.131 0.000 2.613 75 F HA 0.835 5.361 4.527 -0.003 0.000 0.314 75 F C -0.987 174.885 175.800 0.119 0.000 1.075 75 F CA -1.398 56.685 58.000 0.139 0.000 0.945 75 F CB 1.230 40.305 39.000 0.125 0.000 1.310 75 F HN 0.444 nan 8.300 nan 0.000 0.467 76 N N 2.078 121.083 118.700 0.508 0.000 2.461 76 N HA 0.501 5.240 4.740 -0.003 0.000 0.284 76 N C -2.084 173.658 175.510 0.387 0.000 1.049 76 N CA -0.446 52.831 53.050 0.378 0.000 0.889 76 N CB 1.286 39.903 38.487 0.218 0.000 1.365 76 N HN 0.769 nan 8.380 nan 0.000 0.499 77 I N 2.272 123.097 120.570 0.425 0.000 2.362 77 I HA 0.292 4.460 4.170 -0.003 0.000 0.289 77 I C -0.168 176.060 176.117 0.185 0.000 0.994 77 I CA -0.519 60.961 61.300 0.300 0.000 1.158 77 I CB 1.943 40.164 38.000 0.369 0.000 1.315 77 I HN 0.369 nan 8.210 nan 0.000 0.451 78 T N 6.028 120.635 114.554 0.088 0.000 2.779 78 T HA 0.359 4.707 4.350 -0.003 0.000 0.280 78 T C -0.509 174.194 174.700 0.005 0.000 0.987 78 T CA -0.523 61.601 62.100 0.040 0.000 0.966 78 T CB 1.091 69.967 68.868 0.013 0.000 0.933 78 T HN 0.474 nan 8.240 nan 0.000 0.442 79 Q N 4.133 123.939 119.800 0.009 0.000 2.425 79 Q HA 0.248 4.586 4.340 -0.003 0.000 0.254 79 Q C -1.852 174.123 176.000 -0.042 0.000 1.032 79 Q CA -1.996 53.813 55.803 0.011 0.000 0.798 79 Q CB 1.699 30.463 28.738 0.043 0.000 1.210 79 Q HN 0.367 nan 8.270 nan 0.000 0.491 80 P HA -0.177 nan 4.420 nan 0.000 0.215 80 P C -0.600 176.461 177.300 -0.399 0.000 1.157 80 P CA 1.450 64.313 63.100 -0.395 0.000 0.863 80 P CB 0.186 31.418 31.700 -0.780 0.000 0.787 81 Y N -2.448 117.850 120.300 -0.003 0.000 2.519 81 Y HA 0.649 5.197 4.550 -0.003 0.000 0.324 81 Y C 1.488 177.385 175.900 -0.005 0.000 1.214 81 Y CA -0.990 57.106 58.100 -0.005 0.000 1.260 81 Y CB 0.232 38.686 38.460 -0.010 0.000 1.311 81 Y HN -0.244 nan 8.280 nan 0.000 0.505 82 A N -0.236 122.684 122.820 0.167 0.000 2.167 82 A HA 0.449 4.767 4.320 -0.003 0.000 0.208 82 A C -0.007 177.616 177.584 0.065 0.000 1.198 82 A CA 0.820 52.910 52.037 0.088 0.000 0.863 82 A CB -0.423 18.611 19.000 0.057 0.000 0.904 82 A HN 0.902 nan 8.150 nan 0.000 0.484 83 Y N 0.621 120.958 120.300 0.061 0.000 2.401 83 Y HA 0.638 5.186 4.550 -0.003 0.000 0.330 83 Y C -3.076 172.793 175.900 -0.053 0.000 1.071 83 Y CA -2.581 55.521 58.100 0.004 0.000 1.049 83 Y CB 0.392 38.851 38.460 -0.001 0.000 1.239 83 Y HN 0.198 nan 8.280 nan 0.000 0.437 84 P HA 0.234 nan 4.420 nan 0.000 0.274 84 P C -0.682 176.591 177.300 -0.046 0.000 1.256 84 P CA -0.243 62.806 63.100 -0.084 0.000 0.795 84 P CB 1.120 32.735 31.700 -0.142 0.000 1.038 85 E N 1.624 121.816 120.200 -0.014 0.000 2.465 85 E HA 0.050 4.398 4.350 -0.003 0.000 0.260 85 E C -1.662 174.928 176.600 -0.016 0.000 0.980 85 E CA -0.853 55.572 56.400 0.040 0.000 0.927 85 E CB -0.419 29.371 29.700 0.149 0.000 0.934 85 E HN 0.405 nan 8.360 nan 0.000 0.459 86 P HA 0.212 nan 4.420 nan 0.000 0.272 86 P C -1.024 176.270 177.300 -0.010 0.000 1.230 86 P CA -0.174 62.937 63.100 0.019 0.000 0.788 86 P CB 0.997 32.740 31.700 0.072 0.000 0.949 87 A N 1.132 123.930 122.820 -0.036 0.000 2.601 87 A HA 0.473 4.791 4.320 -0.003 0.000 0.291 87 A C -0.453 177.178 177.584 0.078 0.000 1.075 87 A CA -0.381 51.636 52.037 -0.033 0.000 0.671 87 A CB 0.657 19.419 19.000 -0.396 0.000 1.277 87 A HN 0.388 nan 8.150 nan 0.000 0.417 88 D N -0.965 119.518 120.400 0.138 0.000 2.597 88 D HA 0.459 5.097 4.640 -0.003 0.000 0.261 88 D C 0.748 177.121 176.300 0.121 0.000 1.023 88 D CA 1.561 55.629 54.000 0.113 0.000 0.927 88 D CB 1.022 41.858 40.800 0.059 0.000 1.168 88 D HN 1.207 nan 8.370 nan 0.000 0.491 89 G N -0.398 108.434 108.800 0.053 0.000 2.324 89 G HA2 0.399 4.357 3.960 -0.003 0.000 0.293 89 G HA3 0.399 4.357 3.960 -0.003 0.000 0.293 89 G C -2.343 172.367 174.900 -0.316 0.000 1.297 89 G CA -0.800 44.274 45.100 -0.043 0.000 0.853 89 G HN 0.163 nan 8.290 nan 0.000 0.535 90 L N -0.737 120.359 121.223 -0.212 0.000 2.388 90 L HA 1.063 5.401 4.340 -0.003 0.000 0.264 90 L C 0.086 176.985 176.870 0.047 0.000 0.998 90 L CA 0.701 55.381 54.840 -0.267 0.000 0.817 90 L CB 1.968 43.755 42.059 -0.453 0.000 1.338 90 L HN 1.925 nan 8.230 nan 0.000 0.414 91 T N 1.400 115.992 114.554 0.064 0.000 2.957 91 T HA 0.503 4.852 4.350 -0.003 0.000 0.336 91 T C -1.278 173.587 174.700 0.276 0.000 1.462 91 T CA -0.343 61.908 62.100 0.253 0.000 1.073 91 T CB 0.434 69.422 68.868 0.200 0.000 1.319 91 T HN 0.720 nan 8.240 nan 0.000 0.485 92 F N 4.189 124.292 119.950 0.254 0.000 2.379 92 F HA 0.846 5.372 4.527 -0.003 0.000 0.332 92 F C -0.660 175.331 175.800 0.318 0.000 1.096 92 F CA -0.975 57.134 58.000 0.182 0.000 1.105 92 F CB 0.667 39.882 39.000 0.358 0.000 1.189 92 F HN 0.720 nan 8.300 nan 0.000 0.515 93 F N 3.657 123.200 119.950 -0.678 0.000 2.693 93 F HA 0.718 5.243 4.527 -0.003 0.000 0.309 93 F C -2.074 173.503 175.800 -0.371 0.000 1.129 93 F CA -1.580 56.231 58.000 -0.316 0.000 0.948 93 F CB 1.480 40.354 39.000 -0.210 0.000 1.315 93 F HN 0.365 nan 8.300 nan 0.000 0.447 94 M N 3.949 123.630 119.600 0.134 0.000 2.263 94 M HA 0.688 5.167 4.480 -0.003 0.000 0.295 94 M C -1.214 175.291 176.300 0.342 0.000 1.028 94 M CA -0.978 54.344 55.300 0.037 0.000 0.921 94 M CB 2.325 34.924 32.600 -0.003 0.000 1.601 94 M HN 0.714 nan 8.290 nan 0.000 0.440 95 V N 0.829 120.894 119.914 0.252 0.000 3.102 95 V HA 0.819 4.937 4.120 -0.003 0.000 0.312 95 V C -3.114 173.116 176.094 0.226 0.000 1.135 95 V CA -2.517 59.979 62.300 0.327 0.000 1.022 95 V CB 1.864 33.843 31.823 0.260 0.000 1.056 95 V HN 0.533 nan 8.190 nan 0.000 0.436 96 P HA 0.442 nan 4.420 nan 0.000 0.274 96 P C -2.801 174.575 177.300 0.127 0.000 1.246 96 P CA -1.393 61.827 63.100 0.200 0.000 0.795 96 P CB -0.141 31.697 31.700 0.230 0.000 1.006 97 P HA 0.112 nan 4.420 nan 0.000 0.272 97 P C 0.168 177.492 177.300 0.040 0.000 1.223 97 P CA 0.866 63.997 63.100 0.052 0.000 0.784 97 P CB -0.406 31.305 31.700 0.019 0.000 0.923 98 N N -1.262 117.450 118.700 0.021 0.000 2.714 98 N HA -0.046 4.692 4.740 -0.003 0.000 0.253 98 N C 0.090 175.615 175.510 0.026 0.000 1.024 98 N CA 0.917 53.975 53.050 0.013 0.000 0.726 98 N CB -2.446 36.042 38.487 0.001 0.000 0.908 98 N HN 0.853 nan 8.380 nan 0.000 0.542 99 S N 0.651 116.371 115.700 0.033 0.000 2.500 99 S HA 0.884 5.352 4.470 -0.003 0.000 0.301 99 S C -0.941 173.664 174.600 0.008 0.000 1.092 99 S CA -0.805 57.414 58.200 0.032 0.000 1.030 99 S CB 0.928 64.162 63.200 0.058 0.000 1.031 99 S HN 0.764 nan 8.310 nan 0.000 0.483 100 P HA 0.068 nan 4.420 nan 0.000 0.270 100 P C -0.841 176.429 177.300 -0.050 0.000 1.221 100 P CA 0.017 63.104 63.100 -0.021 0.000 0.788 100 P CB 0.323 32.014 31.700 -0.016 0.000 0.904 101 Q N -0.394 119.371 119.800 -0.058 0.000 2.260 101 Q HA 0.505 4.843 4.340 -0.003 0.000 0.242 101 Q C 0.773 176.711 176.000 -0.103 0.000 0.932 101 Q CA -0.650 55.095 55.803 -0.098 0.000 0.891 101 Q CB 1.024 29.715 28.738 -0.078 0.000 1.222 101 Q HN 0.639 nan 8.270 nan 0.000 0.453 102 G N 0.861 109.564 108.800 -0.161 0.000 2.562 102 G HA2 0.136 4.094 3.960 -0.003 0.000 0.275 102 G HA3 0.136 4.094 3.960 -0.003 0.000 0.275 102 G C -0.188 174.683 174.900 -0.048 0.000 1.196 102 G CA -0.481 44.547 45.100 -0.119 0.000 0.908 102 G HN 0.431 nan 8.290 nan 0.000 0.524 103 E N 0.015 120.221 120.200 0.010 0.000 2.435 103 E HA 0.072 4.421 4.350 -0.003 0.000 0.256 103 E C 0.300 176.945 176.600 0.075 0.000 1.245 103 E CA 0.005 56.444 56.400 0.063 0.000 0.989 103 E CB 0.494 30.259 29.700 0.108 0.000 0.983 103 E HN 0.454 nan 8.360 nan 0.000 0.480 104 D N -0.744 119.744 120.400 0.146 0.000 2.478 104 D HA 0.297 4.935 4.640 -0.003 0.000 0.269 104 D C 1.098 177.476 176.300 0.129 0.000 1.232 104 D CA 0.159 54.261 54.000 0.170 0.000 1.059 104 D CB 0.279 41.245 40.800 0.278 0.000 1.104 104 D HN 0.490 nan 8.370 nan 0.000 0.566 105 G N 0.083 108.929 108.800 0.078 0.000 2.685 105 G HA2 -0.391 3.567 3.960 -0.003 0.000 0.329 105 G HA3 -0.391 3.567 3.960 -0.003 0.000 0.329 105 G C 1.224 176.087 174.900 -0.061 0.000 1.271 105 G CA 1.222 46.232 45.100 -0.150 0.000 1.003 105 G HN 0.671 nan 8.290 nan 0.000 0.549 106 G N 0.178 108.925 108.800 -0.088 0.000 2.550 106 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.222 106 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.222 106 G C 1.344 176.403 174.900 0.264 0.000 1.113 106 G CA 1.511 46.717 45.100 0.177 0.000 0.748 106 G HN 0.734 nan 8.290 nan 0.000 0.585 107 N N 0.492 119.299 118.700 0.179 0.000 2.449 107 N HA 0.102 4.840 4.740 -0.003 0.000 0.191 107 N C 0.730 176.325 175.510 0.142 0.000 1.161 107 N CA 0.271 53.421 53.050 0.166 0.000 0.863 107 N CB 0.251 38.817 38.487 0.132 0.000 0.980 107 N HN 0.313 nan 8.380 nan 0.000 0.458 108 L N -0.508 120.769 121.223 0.090 0.000 4.137 108 L HA -0.286 4.052 4.340 -0.003 0.000 0.421 108 L C 0.899 177.729 176.870 -0.066 0.000 1.162 108 L CA 0.541 55.394 54.840 0.023 0.000 0.978 108 L CB -2.410 39.681 42.059 0.054 0.000 1.957 108 L HN 0.334 nan 8.230 nan 0.000 0.978 109 G N -1.868 106.896 108.800 -0.059 0.000 2.249 109 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.273 109 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.273 109 G C 0.453 175.168 174.900 -0.308 0.000 1.036 109 G CA 0.345 45.363 45.100 -0.137 0.000 0.824 109 G HN 0.368 nan 8.290 nan 0.000 0.504 110 V N -1.888 117.838 119.914 -0.313 0.000 3.102 110 V HA 0.448 4.566 4.120 -0.003 0.000 0.225 110 V C 0.892 176.626 176.094 -0.599 0.000 1.301 110 V CA 0.895 62.817 62.300 -0.631 0.000 1.308 110 V CB -0.106 31.216 31.823 -0.835 0.000 1.129 110 V HN 0.203 nan 8.190 nan 0.000 0.502 111 F N 1.088 120.946 119.950 -0.154 0.000 2.450 111 F HA 0.769 5.294 4.527 -0.003 0.000 0.328 111 F C 0.402 176.142 175.800 -0.099 0.000 1.068 111 F CA -0.493 57.432 58.000 -0.126 0.000 1.007 111 F CB 0.768 39.675 39.000 -0.154 0.000 1.251 111 F HN -0.015 nan 8.300 nan 0.000 0.492 112 K N 0.681 121.150 120.400 0.114 0.000 2.385 112 K HA 0.619 4.937 4.320 -0.003 0.000 0.248 112 K C -2.547 174.069 176.600 0.026 0.000 0.955 112 K CA -1.706 54.611 56.287 0.050 0.000 0.816 112 K CB 0.559 33.074 32.500 0.025 0.000 1.250 112 K HN 0.380 nan 8.250 nan 0.000 0.434 113 P HA 0.014 nan 4.420 nan 0.000 0.211 113 P C -1.255 176.038 177.300 -0.012 0.000 1.179 113 P CA 1.634 64.728 63.100 -0.010 0.000 0.910 113 P CB -0.987 30.726 31.700 0.022 0.000 0.785 114 P HA 0.257 nan 4.420 nan 0.000 0.264 114 P C 0.164 177.463 177.300 -0.001 0.000 1.193 114 P CA 0.413 63.514 63.100 0.001 0.000 0.763 114 P CB -0.557 31.147 31.700 0.008 0.000 0.810 115 E N 1.878 122.073 120.200 -0.008 0.000 3.259 115 E HA 0.264 4.613 4.350 -0.003 0.000 0.307 115 E C 1.495 178.098 176.600 0.005 0.000 1.375 115 E CA 0.664 57.060 56.400 -0.007 0.000 1.472 115 E CB -1.145 nan 29.700 nan 0.000 1.174 115 E HN 0.809 nan 8.360 nan 0.000 0.473 116 G N -0.562 108.246 108.800 0.012 0.000 2.559 116 G HA2 0.284 4.242 3.960 -0.003 0.000 0.209 116 G HA3 0.284 4.242 3.960 -0.003 0.000 0.209 116 G C 0.906 175.818 174.900 0.020 0.000 1.151 116 G CA 0.685 45.794 45.100 0.015 0.000 0.824 116 G HN 0.841 nan 8.290 nan 0.000 0.543 117 D N 0.322 120.737 120.400 0.025 0.000 2.414 117 D HA 0.414 5.053 4.640 -0.003 0.000 0.242 117 D C -0.251 176.067 176.300 0.030 0.000 1.129 117 D CA -0.268 53.743 54.000 0.019 0.000 0.885 117 D CB 0.499 41.293 40.800 -0.009 0.000 1.198 117 D HN 0.285 nan 8.370 nan 0.000 0.437 118 N N 0.071 118.784 118.700 0.021 0.000 2.511 118 N HA 0.586 5.324 4.740 -0.003 0.000 0.249 118 N C -0.927 174.588 175.510 0.009 0.000 0.971 118 N CA 0.104 53.150 53.050 -0.007 0.000 0.938 118 N CB 1.221 39.712 38.487 0.006 0.000 1.131 118 N HN 0.837 nan 8.380 nan 0.000 0.505 119 A N 2.461 125.275 122.820 -0.011 0.000 2.610 119 A HA 0.692 5.010 4.320 -0.003 0.000 0.291 119 A C -1.982 175.749 177.584 0.244 0.000 1.086 119 A CA -0.719 51.374 52.037 0.093 0.000 0.677 119 A CB 0.767 19.662 19.000 -0.176 0.000 1.278 119 A HN 0.561 nan 8.150 nan 0.000 0.414 120 F N 0.322 120.454 119.950 0.305 0.000 2.576 120 F HA 0.833 5.359 4.527 -0.003 0.000 0.313 120 F C -0.238 175.799 175.800 0.396 0.000 1.078 120 F CA 0.246 58.474 58.000 0.380 0.000 0.921 120 F CB 2.072 41.387 39.000 0.524 0.000 1.232 120 F HN 1.362 nan 8.300 nan 0.000 0.459 121 A N 3.724 126.241 122.820 -0.506 0.000 2.594 121 A HA 0.632 4.950 4.320 -0.003 0.000 0.296 121 A C -2.278 175.169 177.584 -0.229 0.000 1.061 121 A CA -0.683 51.293 52.037 -0.101 0.000 0.689 121 A CB 1.274 20.388 19.000 0.190 0.000 1.280 121 A HN 0.673 nan 8.150 nan 0.000 0.406 122 V N 2.725 122.721 119.914 0.137 0.000 2.347 122 V HA 0.470 4.588 4.120 -0.003 0.000 0.280 122 V C 0.110 176.270 176.094 0.109 0.000 1.021 122 V CA -0.123 62.233 62.300 0.093 0.000 0.847 122 V CB 1.080 33.062 31.823 0.265 0.000 0.990 122 V HN 0.993 nan 8.190 nan 0.000 0.444 123 E N 4.199 124.356 120.200 -0.071 0.000 2.212 123 E HA 0.644 4.992 4.350 -0.003 0.000 0.270 123 E C -1.537 174.852 176.600 -0.352 0.000 0.956 123 E CA -0.766 55.612 56.400 -0.036 0.000 0.825 123 E CB 1.820 31.558 29.700 0.065 0.000 1.167 123 E HN 0.400 nan 8.360 nan 0.000 0.400 124 F N 1.267 121.280 119.950 0.105 0.000 2.449 124 F HA 0.210 4.736 4.527 -0.003 0.000 0.344 124 F C -0.238 175.597 175.800 0.059 0.000 1.180 124 F CA -0.951 57.135 58.000 0.143 0.000 1.209 124 F CB 0.925 39.954 39.000 0.049 0.000 1.440 124 F HN 0.436 nan 8.300 nan 0.000 0.526 125 D N 1.394 121.805 120.400 0.019 0.000 2.401 125 D HA 0.059 4.697 4.640 -0.003 0.000 0.254 125 D C 1.136 177.311 176.300 -0.209 0.000 1.192 125 D CA 0.437 54.339 54.000 -0.164 0.000 0.885 125 D CB 1.257 41.760 40.800 -0.494 0.000 1.147 125 D HN 0.529 nan 8.370 nan 0.000 0.478 126 T N 0.880 115.412 114.554 -0.037 0.000 3.054 126 T HA 0.160 4.508 4.350 -0.003 0.000 0.255 126 T C 0.314 175.052 174.700 0.063 0.000 1.035 126 T CA -0.455 61.641 62.100 -0.008 0.000 0.941 126 T CB 0.064 68.993 68.868 0.101 0.000 1.026 126 T HN 0.225 nan 8.240 nan 0.000 0.533 127 F N 2.271 122.148 119.950 -0.121 0.000 2.547 127 F HA 0.512 5.037 4.527 -0.003 0.000 0.316 127 F C -0.520 175.201 175.800 -0.131 0.000 1.121 127 F CA -1.657 56.277 58.000 -0.109 0.000 0.911 127 F CB 2.248 41.194 39.000 -0.091 0.000 1.179 127 F HN -0.050 nan 8.300 nan 0.000 0.443 128 Q N 5.121 124.284 119.800 -1.062 0.000 2.423 128 Q HA 0.273 4.611 4.340 -0.003 0.000 0.235 128 Q C -0.770 174.571 176.000 -1.099 0.000 1.100 128 Q CA -0.284 55.020 55.803 -0.831 0.000 0.908 128 Q CB 0.073 28.516 28.738 -0.492 0.000 1.312 128 Q HN 0.754 nan 8.270 nan 0.000 0.497 129 N N 0.394 118.534 118.700 -0.933 0.000 2.332 129 N HA 0.049 4.788 4.740 -0.003 0.000 0.282 129 N C 1.109 176.109 175.510 -0.851 0.000 1.288 129 N CA 0.550 53.011 53.050 -0.981 0.000 0.949 129 N CB 0.336 37.907 38.487 -1.527 0.000 1.108 129 N HN 0.611 nan 8.380 nan 0.000 0.542 130 T N -3.164 110.908 114.554 -0.803 0.000 2.962 130 T HA -0.109 4.239 4.350 -0.003 0.000 0.270 130 T C 1.146 175.691 174.700 -0.258 0.000 1.088 130 T CA 1.053 62.913 62.100 -0.400 0.000 1.127 130 T CB -0.450 68.304 68.868 -0.190 0.000 0.883 130 T HN 0.761 nan 8.240 nan 0.000 0.493 131 W N 0.826 122.086 121.300 -0.067 0.000 3.220 131 W HA 0.541 5.199 4.660 -0.003 0.000 0.328 131 W C -0.616 175.855 176.519 -0.079 0.000 1.205 131 W CA -1.364 55.939 57.345 -0.071 0.000 1.773 131 W CB -0.109 29.307 29.460 -0.073 0.000 1.086 131 W HN -0.108 nan 8.180 nan 0.000 0.622 132 D N 1.666 121.935 120.400 -0.218 0.000 2.294 132 D HA 0.317 4.955 4.640 -0.003 0.000 0.250 132 D C -2.137 174.115 176.300 -0.080 0.000 1.058 132 D CA -1.330 52.642 54.000 -0.047 0.000 0.950 132 D CB 1.640 42.420 40.800 -0.033 0.000 1.158 132 D HN -0.184 nan 8.370 nan 0.000 0.453 133 P HA 0.198 nan 4.420 nan 0.000 0.301 133 P C -0.598 176.717 177.300 0.026 0.000 1.309 133 P CA -0.663 62.386 63.100 -0.084 0.000 0.782 133 P CB 0.692 32.292 31.700 -0.167 0.000 1.282 134 Q N -0.015 119.808 119.800 0.038 0.000 2.326 134 Q HA 0.163 4.501 4.340 -0.003 0.000 0.314 134 Q C -0.530 175.619 176.000 0.249 0.000 1.091 134 Q CA 0.218 56.074 55.803 0.089 0.000 0.974 134 Q CB 0.098 28.863 28.738 0.044 0.000 1.220 134 Q HN 0.233 nan 8.270 nan 0.000 0.398 135 V N 1.370 121.354 119.914 0.118 0.000 2.994 135 V HA 0.733 4.852 4.120 -0.003 0.000 0.318 135 V C -2.304 173.697 176.094 -0.156 0.000 1.085 135 V CA -2.042 60.233 62.300 -0.042 0.000 0.998 135 V CB 1.158 32.873 31.823 -0.180 0.000 1.063 135 V HN 0.829 nan 8.190 nan 0.000 0.447 136 P HA 0.428 nan 4.420 nan 0.000 0.278 136 P C -1.203 175.677 177.300 -0.700 0.000 1.258 136 P CA 0.129 62.848 63.100 -0.635 0.000 0.811 136 P CB 0.764 31.980 31.700 -0.807 0.000 1.063 137 H N -1.096 117.834 119.070 -0.232 0.000 3.008 137 H HA 0.560 5.114 4.556 -0.003 0.000 0.354 137 H C -0.991 174.502 175.328 0.276 0.000 1.252 137 H CA -1.141 54.931 56.048 0.040 0.000 1.117 137 H CB 0.962 30.739 29.762 0.024 0.000 1.857 137 H HN 0.192 nan 8.280 nan 0.000 0.547 138 I N 1.119 121.923 120.570 0.391 0.000 2.392 138 I HA 0.476 4.644 4.170 -0.003 0.000 0.295 138 I C 0.421 176.568 176.117 0.050 0.000 0.985 138 I CA -0.387 60.917 61.300 0.007 0.000 1.221 138 I CB 1.789 39.729 38.000 -0.100 0.000 1.366 138 I HN 0.752 nan 8.210 nan 0.000 0.467 139 G N 6.250 115.022 108.800 -0.046 0.000 2.620 139 G HA2 0.711 4.669 3.960 -0.003 0.000 0.301 139 G HA3 0.711 4.669 3.960 -0.003 0.000 0.301 139 G C -1.042 173.820 174.900 -0.063 0.000 1.347 139 G CA -0.493 44.606 45.100 -0.002 0.000 0.971 139 G HN 0.476 nan 8.290 nan 0.000 0.488 140 I N 2.128 122.669 120.570 -0.048 0.000 2.337 140 I HA 0.205 4.374 4.170 -0.003 0.000 0.285 140 I C -0.944 175.106 176.117 -0.111 0.000 1.041 140 I CA -0.740 60.519 61.300 -0.068 0.000 1.199 140 I CB 1.456 39.478 38.000 0.038 0.000 1.370 140 I HN 0.229 nan 8.210 nan 0.000 0.470 141 D N 6.913 127.192 120.400 -0.202 0.000 2.317 141 D HA 0.240 4.879 4.640 -0.003 0.000 0.234 141 D C -0.214 176.021 176.300 -0.109 0.000 1.112 141 D CA -0.130 53.770 54.000 -0.166 0.000 0.840 141 D CB 2.280 43.006 40.800 -0.122 0.000 1.078 141 D HN 0.069 nan 8.370 nan 0.000 0.486 142 V N 3.971 123.880 119.914 -0.009 0.000 2.257 142 V HA 0.174 4.293 4.120 -0.003 0.000 0.269 142 V C 0.381 176.515 176.094 0.067 0.000 1.040 142 V CA -0.828 61.558 62.300 0.143 0.000 0.813 142 V CB 0.008 31.936 31.823 0.175 0.000 1.065 142 V HN 0.539 nan 8.190 nan 0.000 0.457 143 N N 1.712 120.507 118.700 0.160 0.000 2.776 143 N HA -0.176 4.563 4.740 -0.003 0.000 0.250 143 N C -0.029 175.483 175.510 0.002 0.000 1.112 143 N CA 1.506 54.637 53.050 0.134 0.000 0.733 143 N CB -0.754 37.735 38.487 0.003 0.000 1.097 143 N HN 0.835 nan 8.380 nan 0.000 0.558 144 S N -1.608 113.914 115.700 -0.296 0.000 2.586 144 S HA 0.423 4.892 4.470 -0.003 0.000 0.277 144 S C 0.974 174.829 174.600 -1.242 0.000 1.131 144 S CA -0.159 57.642 58.200 -0.664 0.000 0.848 144 S CB 0.570 63.543 63.200 -0.378 0.000 1.091 144 S HN 0.103 nan 8.310 nan 0.000 0.453 145 I N 1.422 121.224 120.570 -1.281 0.000 2.830 145 I HA 0.153 4.322 4.170 -0.003 0.000 0.263 145 I C 0.994 176.686 176.117 -0.709 0.000 1.230 145 I CA 0.276 60.905 61.300 -1.117 0.000 1.480 145 I CB -1.438 35.941 38.000 -1.034 0.000 1.095 145 I HN 0.536 nan 8.210 nan 0.000 0.455 146 V N 2.680 122.216 119.914 -0.629 0.000 2.387 146 V HA 0.192 4.310 4.120 -0.003 0.000 0.260 146 V C 0.774 176.731 176.094 -0.228 0.000 1.054 146 V CA -0.273 61.824 62.300 -0.339 0.000 0.967 146 V CB -0.211 31.459 31.823 -0.255 0.000 1.036 146 V HN 0.522 nan 8.190 nan 0.000 0.481 147 S N 3.633 119.249 115.700 -0.141 0.000 2.549 147 S HA 0.029 4.497 4.470 -0.003 0.000 0.286 147 S C 1.444 175.998 174.600 -0.077 0.000 1.314 147 S CA 0.061 58.198 58.200 -0.105 0.000 1.062 147 S CB 0.975 64.134 63.200 -0.069 0.000 0.865 147 S HN 1.008 nan 8.310 nan 0.000 0.498 148 S N 1.084 116.754 115.700 -0.052 0.000 2.489 148 S HA 0.148 4.617 4.470 -0.003 0.000 0.228 148 S C 0.447 175.040 174.600 -0.011 0.000 0.995 148 S CA 0.387 58.572 58.200 -0.024 0.000 0.934 148 S CB -0.026 63.177 63.200 0.005 0.000 0.771 148 S HN 0.516 nan 8.310 nan 0.000 0.522 149 K N 1.451 121.843 120.400 -0.012 0.000 2.543 149 K HA 0.424 4.743 4.320 -0.003 0.000 0.255 149 K C -1.251 175.338 176.600 -0.018 0.000 0.934 149 K CA -0.004 56.281 56.287 -0.003 0.000 0.810 149 K CB 2.264 34.780 32.500 0.026 0.000 1.315 149 K HN 0.394 nan 8.250 nan 0.000 0.433 150 T N -0.518 114.020 114.554 -0.026 0.000 2.896 150 T HA 0.758 5.106 4.350 -0.003 0.000 0.297 150 T C -1.281 173.435 174.700 0.026 0.000 1.108 150 T CA -0.901 61.176 62.100 -0.038 0.000 1.004 150 T CB 1.741 70.493 68.868 -0.192 0.000 1.159 150 T HN 0.307 nan 8.240 nan 0.000 0.499 151 L N 1.943 123.222 121.223 0.093 0.000 2.516 151 L HA 0.433 4.771 4.340 -0.003 0.000 0.267 151 L C -0.732 176.291 176.870 0.255 0.000 0.957 151 L CA -0.498 54.442 54.840 0.167 0.000 0.860 151 L CB 1.828 43.991 42.059 0.173 0.000 1.265 151 L HN 1.039 nan 8.230 nan 0.000 0.403 152 H N 5.035 124.192 119.070 0.144 0.000 2.803 152 H HA 0.379 4.933 4.556 -0.003 0.000 0.330 152 H C -1.541 173.845 175.328 0.097 0.000 1.057 152 H CA 0.232 56.343 56.048 0.104 0.000 1.458 152 H CB 0.726 30.517 29.762 0.049 0.000 1.470 152 H HN 0.577 nan 8.280 nan 0.000 0.560 153 F N 2.201 121.778 119.950 -0.622 0.000 2.588 153 F HA 0.328 4.854 4.527 -0.003 0.000 0.310 153 F C -0.893 174.572 175.800 -0.557 0.000 1.082 153 F CA -1.214 56.327 58.000 -0.766 0.000 0.929 153 F CB 1.343 39.682 39.000 -1.102 0.000 1.254 153 F HN 0.403 nan 8.300 nan 0.000 0.455 154 Q N 3.501 123.248 119.800 -0.088 0.000 2.314 154 Q HA 0.379 4.717 4.340 -0.003 0.000 0.257 154 Q C -1.066 174.976 176.000 0.071 0.000 0.975 154 Q CA -0.947 54.842 55.803 -0.023 0.000 0.933 154 Q CB 1.306 30.137 28.738 0.155 0.000 1.195 154 Q HN 0.866 nan 8.270 nan 0.000 0.426 155 L N 3.867 125.051 121.223 -0.064 0.000 2.380 155 L HA 0.168 4.506 4.340 -0.003 0.000 0.273 155 L C -0.504 176.238 176.870 -0.214 0.000 1.138 155 L CA 0.303 55.168 54.840 0.041 0.000 0.832 155 L CB 0.868 43.001 42.059 0.124 0.000 1.124 155 L HN 0.474 nan 8.230 nan 0.000 0.454 156 E N 4.215 124.065 120.200 -0.583 0.000 2.089 156 E HA 0.134 4.482 4.350 -0.003 0.000 0.284 156 E C -0.683 175.822 176.600 -0.159 0.000 1.023 156 E CA -0.102 56.037 56.400 -0.435 0.000 0.819 156 E CB 0.601 29.902 29.700 -0.666 0.000 1.076 156 E HN 0.612 nan 8.360 nan 0.000 0.396 157 N N 1.081 119.741 118.700 -0.066 0.000 2.438 157 N HA 0.092 4.830 4.740 -0.003 0.000 0.267 157 N C 0.953 176.474 175.510 0.018 0.000 1.222 157 N CA 0.702 53.753 53.050 0.001 0.000 0.930 157 N CB 0.237 38.721 38.487 -0.005 0.000 1.083 157 N HN 0.676 nan 8.380 nan 0.000 0.476 158 G N 2.088 110.925 108.800 0.062 0.000 2.155 158 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.257 158 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.257 158 G C 0.365 175.314 174.900 0.082 0.000 0.983 158 G CA 0.041 45.182 45.100 0.068 0.000 0.676 158 G HN 0.820 nan 8.290 nan 0.000 0.528 159 G N -1.264 107.591 108.800 0.092 0.000 2.462 159 G HA2 0.660 4.618 3.960 -0.003 0.000 0.319 159 G HA3 0.660 4.618 3.960 -0.003 0.000 0.319 159 G C -0.027 174.985 174.900 0.186 0.000 1.171 159 G CA -0.059 45.110 45.100 0.115 0.000 0.920 159 G HN 0.923 nan 8.290 nan 0.000 0.499 160 V N 0.886 120.892 119.914 0.153 0.000 2.432 160 V HA 0.534 4.652 4.120 -0.003 0.000 0.271 160 V C 0.789 176.854 176.094 -0.048 0.000 1.046 160 V CA -0.597 61.742 62.300 0.065 0.000 0.945 160 V CB 0.488 32.343 31.823 0.054 0.000 0.992 160 V HN 0.952 nan 8.190 nan 0.000 0.471 161 A N 5.067 127.639 122.820 -0.414 0.000 2.306 161 A HA 0.634 4.952 4.320 -0.003 0.000 0.314 161 A C 0.001 177.074 177.584 -0.851 0.000 1.164 161 A CA -0.720 50.707 52.037 -1.017 0.000 0.822 161 A CB 0.492 18.330 19.000 -1.936 0.000 1.130 161 A HN 0.793 nan 8.150 nan 0.000 0.496 162 N N 1.283 119.508 118.700 -0.791 0.000 2.443 162 N HA 0.444 5.183 4.740 -0.003 0.000 0.269 162 N C -1.335 173.837 175.510 -0.565 0.000 0.985 162 N CA -0.158 52.572 53.050 -0.532 0.000 0.921 162 N CB 1.998 40.247 38.487 -0.397 0.000 1.195 162 N HN 0.344 nan 8.380 nan 0.000 0.492 163 V N 2.225 121.786 119.914 -0.589 0.000 2.667 163 V HA 0.539 4.658 4.120 -0.003 0.000 0.308 163 V C -0.030 175.813 176.094 -0.417 0.000 1.048 163 V CA -0.663 61.285 62.300 -0.588 0.000 0.928 163 V CB 2.230 33.431 31.823 -1.037 0.000 1.004 163 V HN 0.269 nan 8.190 nan 0.000 0.444 164 V N 5.409 125.181 119.914 -0.238 0.000 2.623 164 V HA 0.540 4.658 4.120 -0.003 0.000 0.304 164 V C -0.681 175.370 176.094 -0.072 0.000 1.054 164 V CA -0.330 61.889 62.300 -0.135 0.000 0.882 164 V CB 1.878 33.642 31.823 -0.098 0.000 1.002 164 V HN 0.689 nan 8.190 nan 0.000 0.424 165 I N 4.362 124.904 120.570 -0.047 0.000 2.439 165 I HA 0.515 4.684 4.170 -0.003 0.000 0.283 165 I C -0.366 175.707 176.117 -0.073 0.000 1.023 165 I CA -0.461 60.836 61.300 -0.006 0.000 1.100 165 I CB 1.733 39.748 38.000 0.024 0.000 1.238 165 I HN 0.503 nan 8.210 nan 0.000 0.445 166 K N 5.659 125.994 120.400 -0.108 0.000 2.292 166 K HA 0.459 4.778 4.320 -0.003 0.000 0.257 166 K C -1.794 174.664 176.600 -0.236 0.000 0.940 166 K CA -0.672 55.484 56.287 -0.218 0.000 0.811 166 K CB 1.845 34.254 32.500 -0.152 0.000 1.120 166 K HN 0.437 nan 8.250 nan 0.000 0.428 167 Y N 3.202 123.104 120.300 -0.663 0.000 2.338 167 Y HA 0.327 4.876 4.550 -0.003 0.000 0.333 167 Y C -1.332 174.341 175.900 -0.378 0.000 0.968 167 Y CA -1.156 56.607 58.100 -0.561 0.000 1.123 167 Y CB 1.415 39.335 38.460 -0.899 0.000 1.165 167 Y HN 0.574 nan 8.280 nan 0.000 0.452 168 D N 5.338 125.282 120.400 -0.761 0.000 2.443 168 D HA 0.252 4.890 4.640 -0.003 0.000 0.221 168 D C 1.216 177.041 176.300 -0.792 0.000 1.097 168 D CA 0.624 54.252 54.000 -0.619 0.000 0.865 168 D CB 1.686 42.285 40.800 -0.334 0.000 1.034 168 D HN 0.971 nan 8.370 nan 0.000 0.511 169 S N 5.316 120.596 115.700 -0.698 0.000 2.378 169 S HA -0.184 4.285 4.470 -0.003 0.000 0.229 169 S C 0.076 174.529 174.600 -0.246 0.000 1.052 169 S CA 1.527 59.471 58.200 -0.427 0.000 1.084 169 S CB -1.104 62.002 63.200 -0.158 0.000 0.950 169 S HN 0.379 nan 8.310 nan 0.000 0.440 170 P HA -0.094 nan 4.420 nan 0.000 0.215 170 P C 1.309 178.546 177.300 -0.106 0.000 1.153 170 P CA 2.249 65.278 63.100 -0.118 0.000 0.853 170 P CB -0.489 31.149 31.700 -0.102 0.000 0.788 171 T N -4.767 109.703 114.554 -0.140 0.000 3.040 171 T HA 0.214 4.562 4.350 -0.003 0.000 0.250 171 T C 0.813 175.471 174.700 -0.070 0.000 1.058 171 T CA -0.332 61.713 62.100 -0.091 0.000 0.988 171 T CB -0.560 68.258 68.868 -0.084 0.000 0.993 171 T HN 0.062 nan 8.240 nan 0.000 0.519 172 K N 0.874 121.197 120.400 -0.128 0.000 3.069 172 K HA -0.132 4.186 4.320 -0.003 0.000 0.267 172 K C -0.603 176.087 176.600 0.150 0.000 1.082 172 K CA 0.364 56.671 56.287 0.033 0.000 0.782 172 K CB -1.983 30.585 32.500 0.114 0.000 1.230 172 K HN 0.573 nan 8.250 nan 0.000 0.488 173 I N 1.736 122.308 120.570 0.004 0.000 2.297 173 I HA 0.147 4.315 4.170 -0.003 0.000 0.291 173 I C 0.080 176.303 176.117 0.178 0.000 1.033 173 I CA -0.927 60.418 61.300 0.076 0.000 1.253 173 I CB 0.749 38.746 38.000 -0.006 0.000 1.396 173 I HN 0.044 nan 8.210 nan 0.000 0.476 174 L N 7.859 129.241 121.223 0.265 0.000 2.275 174 L HA 0.449 4.787 4.340 -0.003 0.000 0.288 174 L C -0.490 176.470 176.870 0.150 0.000 1.046 174 L CA 0.174 55.174 54.840 0.267 0.000 0.805 174 L CB 1.016 43.245 42.059 0.283 0.000 1.193 174 L HN 0.547 nan 8.230 nan 0.000 0.426 175 N N 3.431 122.188 118.700 0.094 0.000 2.269 175 N HA 0.704 5.443 4.740 -0.003 0.000 0.304 175 N C -1.889 173.655 175.510 0.056 0.000 1.072 175 N CA -0.512 52.574 53.050 0.059 0.000 0.802 175 N CB 2.119 40.614 38.487 0.014 0.000 1.348 175 N HN 0.325 nan 8.380 nan 0.000 0.484 176 V N 2.517 122.465 119.914 0.056 0.000 2.525 176 V HA 0.494 4.613 4.120 -0.003 0.000 0.299 176 V C -0.764 175.353 176.094 0.037 0.000 1.034 176 V CA -0.774 61.558 62.300 0.054 0.000 0.863 176 V CB 1.615 33.475 31.823 0.062 0.000 0.999 176 V HN 0.477 nan 8.190 nan 0.000 0.423 177 V N 6.010 125.928 119.914 0.007 0.000 2.409 177 V HA 0.547 4.665 4.120 -0.003 0.000 0.291 177 V C -0.631 175.427 176.094 -0.059 0.000 1.020 177 V CA -0.593 61.699 62.300 -0.014 0.000 0.848 177 V CB 1.776 33.573 31.823 -0.043 0.000 0.990 177 V HN 0.668 nan 8.190 nan 0.000 0.430 178 L N 5.155 126.355 121.223 -0.037 0.000 2.333 178 L HA 0.975 5.314 4.340 -0.003 0.000 0.280 178 L C -0.165 176.582 176.870 -0.206 0.000 1.004 178 L CA -0.363 54.377 54.840 -0.167 0.000 0.820 178 L CB 1.295 43.283 42.059 -0.117 0.000 1.247 178 L HN 0.765 nan 8.230 nan 0.000 0.416 179 A N 4.563 127.101 122.820 -0.470 0.000 2.422 179 A HA 0.754 5.073 4.320 -0.003 0.000 0.302 179 A C -1.590 175.556 177.584 -0.730 0.000 1.041 179 A CA -0.336 51.421 52.037 -0.466 0.000 0.708 179 A CB 0.798 19.536 19.000 -0.436 0.000 1.257 179 A HN 0.567 nan 8.150 nan 0.000 0.414 180 F N 1.940 121.757 119.950 -0.222 0.000 2.325 180 F HA 0.329 4.854 4.527 -0.003 0.000 0.369 180 F C 1.200 176.926 175.800 -0.122 0.000 1.095 180 F CA 0.038 57.937 58.000 -0.168 0.000 1.082 180 F CB 1.166 40.160 39.000 -0.010 0.000 1.289 180 F HN 0.891 nan 8.300 nan 0.000 0.462 181 H N 0.035 119.156 119.070 0.086 0.000 2.357 181 H HA -0.153 4.401 4.556 -0.002 0.000 0.301 181 H C 2.206 177.576 175.328 0.070 0.000 1.082 181 H CA 1.516 57.594 56.048 0.050 0.000 1.342 181 H CB 0.222 29.988 29.762 0.007 0.000 1.389 181 H HN 0.560 nan 8.280 nan 0.000 0.511 182 S N 0.261 116.084 115.700 0.206 0.000 2.520 182 S HA -0.099 4.369 4.470 -0.003 0.000 0.249 182 S C 1.611 176.275 174.600 0.107 0.000 0.983 182 S CA 1.259 59.539 58.200 0.133 0.000 0.958 182 S CB -0.237 63.031 63.200 0.113 0.000 0.750 182 S HN 0.193 nan 8.310 nan 0.000 0.527 183 V N -0.713 119.277 119.914 0.127 0.000 3.497 183 V HA 0.510 4.628 4.120 -0.003 0.000 0.272 183 V C 1.392 177.540 176.094 0.090 0.000 1.474 183 V CA 0.075 62.430 62.300 0.093 0.000 1.025 183 V CB -0.148 31.722 31.823 0.079 0.000 0.820 183 V HN 0.620 nan 8.190 nan 0.000 0.437 184 G N 2.481 111.348 108.800 0.112 0.000 2.203 184 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.231 184 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.231 184 G C 0.158 175.088 174.900 0.049 0.000 1.058 184 G CA 0.339 45.488 45.100 0.082 0.000 0.781 184 G HN 0.789 nan 8.290 nan 0.000 0.496 185 T N -2.563 112.030 114.554 0.065 0.000 2.856 185 T HA 0.790 5.139 4.350 -0.003 0.000 0.283 185 T C -0.410 174.204 174.700 -0.143 0.000 1.008 185 T CA -0.744 61.336 62.100 -0.035 0.000 0.997 185 T CB 3.229 72.151 68.868 0.090 0.000 0.992 185 T HN 0.961 nan 8.240 nan 0.000 0.454 186 V N 2.707 122.405 119.914 -0.361 0.000 2.760 186 V HA 0.524 4.642 4.120 -0.003 0.000 0.309 186 V C -1.591 174.192 176.094 -0.519 0.000 1.077 186 V CA -1.012 61.101 62.300 -0.311 0.000 0.910 186 V CB 1.631 33.364 31.823 -0.149 0.000 1.008 186 V HN 0.949 nan 8.190 nan 0.000 0.424 187 Y N 1.439 121.743 120.300 0.006 0.000 2.391 187 Y HA 0.689 5.238 4.550 -0.003 0.000 0.341 187 Y C 0.304 176.209 175.900 0.009 0.000 0.965 187 Y CA -0.617 57.506 58.100 0.039 0.000 1.067 187 Y CB 2.386 40.882 38.460 0.060 0.000 1.199 187 Y HN 0.574 nan 8.280 nan 0.000 0.450 188 T N 4.786 119.433 114.554 0.155 0.000 2.879 188 T HA 0.655 5.003 4.350 -0.003 0.000 0.290 188 T C -1.996 172.764 174.700 0.100 0.000 0.993 188 T CA -0.507 61.648 62.100 0.092 0.000 0.975 188 T CB 0.484 69.379 68.868 0.045 0.000 0.981 188 T HN 0.529 nan 8.240 nan 0.000 0.439 189 L N 4.794 126.067 121.223 0.083 0.000 2.410 189 L HA 0.879 5.217 4.340 -0.003 0.000 0.270 189 L C -1.103 175.807 176.870 0.066 0.000 0.983 189 L CA -0.027 54.859 54.840 0.077 0.000 0.822 189 L CB 2.230 44.333 42.059 0.073 0.000 1.285 189 L HN 0.719 nan 8.230 nan 0.000 0.409 190 S N 4.254 119.993 115.700 0.065 0.000 2.548 190 S HA 0.679 5.148 4.470 -0.003 0.000 0.276 190 S C -1.156 173.488 174.600 0.074 0.000 1.129 190 S CA -0.897 57.346 58.200 0.071 0.000 0.931 190 S CB 1.713 64.945 63.200 0.054 0.000 1.068 190 S HN 0.784 nan 8.310 nan 0.000 0.480 191 N N 0.990 119.748 118.700 0.097 0.000 2.610 191 N HA 0.465 5.203 4.740 -0.003 0.000 0.264 191 N C -1.521 174.061 175.510 0.120 0.000 1.348 191 N CA -0.649 52.458 53.050 0.095 0.000 0.819 191 N CB 1.718 40.261 38.487 0.093 0.000 1.521 191 N HN 0.648 nan 8.380 nan 0.000 0.497 192 I N 1.835 122.468 120.570 0.104 0.000 2.441 192 I HA 0.236 4.405 4.170 -0.003 0.000 0.287 192 I C -0.376 175.824 176.117 0.139 0.000 1.049 192 I CA -0.399 60.972 61.300 0.119 0.000 1.381 192 I CB 1.266 39.314 38.000 0.081 0.000 1.409 192 I HN 0.122 nan 8.210 nan 0.000 0.523 193 V N 5.364 125.386 119.914 0.180 0.000 2.623 193 V HA 0.175 4.293 4.120 -0.003 0.000 0.304 193 V C -0.527 175.649 176.094 0.136 0.000 1.054 193 V CA -0.651 61.730 62.300 0.136 0.000 0.882 193 V CB 2.067 33.944 31.823 0.091 0.000 1.002 193 V HN 0.620 nan 8.190 nan 0.000 0.424 194 D N 4.440 124.891 120.400 0.085 0.000 2.564 194 D HA 0.270 4.909 4.640 -0.003 0.000 0.226 194 D C 1.328 177.649 176.300 0.034 0.000 1.149 194 D CA -0.074 53.972 54.000 0.078 0.000 0.994 194 D CB 0.645 41.463 40.800 0.030 0.000 1.029 194 D HN 0.484 nan 8.370 nan 0.000 0.517 195 L N 1.969 123.216 121.223 0.040 0.000 2.054 195 L HA -0.360 3.978 4.340 -0.003 0.000 0.220 195 L C 2.748 179.619 176.870 0.001 0.000 1.081 195 L CA 2.378 57.244 54.840 0.043 0.000 0.780 195 L CB -0.651 41.428 42.059 0.032 0.000 0.893 195 L HN 0.397 nan 8.230 nan 0.000 0.438 196 K N -0.158 120.128 120.400 -0.190 0.000 2.057 196 K HA -0.259 4.059 4.320 -0.003 0.000 0.207 196 K C 1.866 178.159 176.600 -0.512 0.000 1.049 196 K CA 1.871 57.756 56.287 -0.669 0.000 0.931 196 K CB -0.935 31.195 32.500 -0.616 0.000 0.714 196 K HN 0.563 nan 8.250 nan 0.000 0.440 197 Q N -0.463 119.190 119.800 -0.246 0.000 2.297 197 Q HA -0.117 4.221 4.340 -0.003 0.000 0.204 197 Q C 1.159 177.099 176.000 -0.099 0.000 0.962 197 Q CA 1.126 56.833 55.803 -0.160 0.000 0.879 197 Q CB 0.274 28.956 28.738 -0.094 0.000 0.947 197 Q HN 0.630 nan 8.270 nan 0.000 0.462 198 E N -0.746 119.415 120.200 -0.065 0.000 2.474 198 E HA 0.021 4.370 4.350 -0.003 0.000 0.194 198 E C -0.399 176.045 176.600 -0.261 0.000 1.041 198 E CA 0.273 56.598 56.400 -0.125 0.000 0.874 198 E CB 0.486 30.119 29.700 -0.112 0.000 0.914 198 E HN 0.278 nan 8.360 nan 0.000 0.498 199 F N 0.875 120.834 119.950 0.014 0.000 2.576 199 F HA 0.210 4.735 4.527 -0.003 0.000 0.365 199 F C -1.727 174.211 175.800 0.230 0.000 1.506 199 F CA -1.398 56.686 58.000 0.141 0.000 1.113 199 F CB 1.500 40.630 39.000 0.215 0.000 1.293 199 F HN -0.126 nan 8.300 nan 0.000 0.540 200 P HA -0.058 nan 4.420 nan 0.000 0.239 200 P C 0.325 177.864 177.300 0.398 0.000 1.184 200 P CA 1.109 64.367 63.100 0.264 0.000 0.760 200 P CB 0.383 32.132 31.700 0.080 0.000 0.884 201 N N -0.425 118.489 118.700 0.357 0.000 2.282 201 N HA 0.084 4.822 4.740 -0.003 0.000 0.185 201 N C 0.761 176.437 175.510 0.276 0.000 1.099 201 N CA 0.482 53.697 53.050 0.275 0.000 0.878 201 N CB 0.637 39.239 38.487 0.192 0.000 0.993 201 N HN 0.186 nan 8.380 nan 0.000 0.481 202 S N 0.260 116.175 115.700 0.358 0.000 2.668 202 S HA 0.387 4.856 4.470 -0.003 0.000 0.277 202 S C 0.393 175.073 174.600 0.134 0.000 1.170 202 S CA -0.617 57.729 58.200 0.243 0.000 0.994 202 S CB 1.170 64.519 63.200 0.248 0.000 1.051 202 S HN -0.042 nan 8.310 nan 0.000 0.484 203 E N 0.708 120.751 120.200 -0.262 0.000 2.418 203 E HA 0.016 4.364 4.350 -0.003 0.000 0.197 203 E C -0.756 175.438 176.600 -0.676 0.000 1.026 203 E CA 0.668 56.478 56.400 -0.982 0.000 0.862 203 E CB 0.124 29.154 29.700 -1.116 0.000 0.799 203 E HN 0.762 nan 8.360 nan 0.000 0.518 204 W N 0.604 121.790 121.300 -0.190 0.000 2.627 204 W HA 0.442 5.100 4.660 -0.003 0.000 0.339 204 W C -0.411 176.049 176.519 -0.098 0.000 1.058 204 W CA -0.889 56.382 57.345 -0.123 0.000 1.223 204 W CB 1.309 30.713 29.460 -0.093 0.000 1.389 204 W HN -0.310 nan 8.180 nan 0.000 0.541 205 V N -0.018 119.953 119.914 0.095 0.000 3.087 205 V HA 0.564 4.683 4.120 -0.003 0.000 0.306 205 V C -0.880 175.205 176.094 -0.015 0.000 1.187 205 V CA -1.213 61.073 62.300 -0.024 0.000 0.999 205 V CB 1.842 33.490 31.823 -0.292 0.000 1.049 205 V HN 0.576 nan 8.190 nan 0.000 0.431 206 N N 1.246 119.935 118.700 -0.020 0.000 2.498 206 N HA 0.654 5.392 4.740 -0.003 0.000 0.287 206 N C -0.878 174.511 175.510 -0.201 0.000 1.097 206 N CA -0.165 52.855 53.050 -0.051 0.000 0.973 206 N CB 2.058 40.543 38.487 -0.002 0.000 1.153 206 N HN 0.679 nan 8.380 nan 0.000 0.472 207 V N 0.658 120.425 119.914 -0.246 0.000 2.513 207 V HA 0.855 4.973 4.120 -0.003 0.000 0.299 207 V C 0.623 176.473 176.094 -0.406 0.000 1.035 207 V CA -0.441 61.604 62.300 -0.426 0.000 0.889 207 V CB 1.519 33.113 31.823 -0.382 0.000 0.988 207 V HN 0.846 nan 8.190 nan 0.000 0.440 208 G N 3.337 111.560 108.800 -0.961 0.000 2.559 208 G HA2 0.632 4.591 3.960 -0.003 0.000 0.291 208 G HA3 0.632 4.591 3.960 -0.003 0.000 0.291 208 G C -1.969 172.344 174.900 -0.979 0.000 1.424 208 G CA -0.752 43.871 45.100 -0.795 0.000 0.786 208 G HN 0.578 nan 8.290 nan 0.000 0.485 209 L N 0.329 121.201 121.223 -0.585 0.000 2.330 209 L HA 0.862 5.201 4.340 -0.003 0.000 0.271 209 L C 0.293 177.151 176.870 -0.020 0.000 1.013 209 L CA -0.918 53.675 54.840 -0.412 0.000 0.816 209 L CB 2.115 43.736 42.059 -0.730 0.000 1.287 209 L HN 0.635 nan 8.230 nan 0.000 0.435 210 S N 0.794 116.492 115.700 -0.002 0.000 2.547 210 S HA 0.913 5.381 4.470 -0.003 0.000 0.270 210 S C -1.603 172.924 174.600 -0.122 0.000 1.150 210 S CA -0.100 58.081 58.200 -0.033 0.000 0.850 210 S CB 1.969 65.127 63.200 -0.070 0.000 1.118 210 S HN 0.882 nan 8.310 nan 0.000 0.461 211 A N 1.544 124.282 122.820 -0.136 0.000 2.609 211 A HA 0.970 5.288 4.320 -0.003 0.000 0.291 211 A C -0.596 176.940 177.584 -0.081 0.000 1.096 211 A CA -0.285 51.612 52.037 -0.233 0.000 0.684 211 A CB 1.404 20.184 19.000 -0.365 0.000 1.282 211 A HN 1.739 nan 8.150 nan 0.000 0.412 212 T N -1.611 112.920 114.554 -0.038 0.000 2.942 212 T HA 0.732 5.080 4.350 -0.003 0.000 0.327 212 T C -0.357 174.471 174.700 0.213 0.000 1.360 212 T CA 0.027 62.185 62.100 0.096 0.000 1.055 212 T CB 1.123 70.020 68.868 0.048 0.000 1.261 212 T HN 1.702 nan 8.240 nan 0.000 0.485 213 T N -0.378 114.285 114.554 0.181 0.000 2.952 213 T HA 0.783 5.131 4.350 -0.003 0.000 0.286 213 T C 1.094 175.863 174.700 0.115 0.000 1.024 213 T CA -0.361 61.832 62.100 0.155 0.000 1.029 213 T CB 0.999 69.946 68.868 0.132 0.000 1.094 213 T HN 1.208 nan 8.240 nan 0.000 0.515 214 G N -0.376 108.449 108.800 0.042 0.000 2.945 214 G HA2 0.100 4.058 3.960 -0.003 0.000 0.248 214 G HA3 0.100 4.058 3.960 -0.003 0.000 0.248 214 G C -0.203 174.810 174.900 0.187 0.000 1.250 214 G CA -0.111 44.968 45.100 -0.036 0.000 0.886 214 G HN 0.736 nan 8.290 nan 0.000 0.609 215 Y N -0.870 119.370 120.300 -0.100 0.000 2.497 215 Y HA 0.203 4.751 4.550 -0.003 0.000 0.265 215 Y C 1.828 177.598 175.900 -0.216 0.000 1.111 215 Y CA 0.077 58.153 58.100 -0.041 0.000 1.288 215 Y CB -0.021 38.408 38.460 -0.052 0.000 1.082 215 Y HN 0.580 nan 8.280 nan 0.000 0.536 216 Q N 0.593 120.252 119.800 -0.236 0.000 2.364 216 Q HA 0.548 4.887 4.340 -0.003 0.000 0.204 216 Q C -0.259 175.156 176.000 -0.975 0.000 1.002 216 Q CA -0.552 54.928 55.803 -0.538 0.000 1.012 216 Q CB 1.024 29.553 28.738 -0.348 0.000 1.188 216 Q HN 0.051 nan 8.270 nan 0.000 0.522 217 K N 1.067 120.853 120.400 -1.025 0.000 2.143 217 K HA 0.271 4.589 4.320 -0.003 0.000 0.272 217 K C -0.008 176.313 176.600 -0.465 0.000 1.001 217 K CA 0.178 55.854 56.287 -1.018 0.000 0.915 217 K CB 0.200 32.114 32.500 -0.976 0.000 1.047 217 K HN 0.817 nan 8.250 nan 0.000 0.458 218 N N -1.437 117.102 118.700 -0.268 0.000 2.900 218 N HA -0.156 4.582 4.740 -0.003 0.000 0.240 218 N C 0.207 175.563 175.510 -0.257 0.000 0.953 218 N CA 1.509 54.322 53.050 -0.396 0.000 0.950 218 N CB -1.524 36.563 38.487 -0.667 0.000 1.102 218 N HN 1.181 nan 8.380 nan 0.000 0.593 219 A N 0.248 122.954 122.820 -0.190 0.000 3.126 219 A HA 0.538 4.856 4.320 -0.003 0.000 0.268 219 A C 0.604 178.155 177.584 -0.055 0.000 1.605 219 A CA 0.132 52.074 52.037 -0.157 0.000 1.305 219 A CB -0.317 18.529 19.000 -0.257 0.000 1.160 219 A HN 0.363 nan 8.150 nan 0.000 0.609 220 V N -1.566 118.363 119.914 0.024 0.000 3.167 220 V HA 0.969 5.088 4.120 -0.003 0.000 0.310 220 V C -0.828 175.300 176.094 0.057 0.000 1.207 220 V CA -0.814 61.525 62.300 0.064 0.000 1.059 220 V CB 1.851 33.742 31.823 0.114 0.000 1.079 220 V HN 0.777 nan 8.190 nan 0.000 0.446 221 E N -0.328 119.840 120.200 -0.055 0.000 2.416 221 E HA 0.506 4.854 4.350 -0.003 0.000 0.280 221 E C -1.177 175.196 176.600 -0.380 0.000 1.055 221 E CA -0.640 55.671 56.400 -0.148 0.000 0.825 221 E CB 1.785 31.417 29.700 -0.113 0.000 1.312 221 E HN 0.982 nan 8.360 nan 0.000 0.452 222 T N -0.993 113.393 114.554 -0.281 0.000 2.909 222 T HA 0.423 4.771 4.350 -0.003 0.000 0.289 222 T C -0.514 173.990 174.700 -0.327 0.000 1.005 222 T CA -0.475 61.479 62.100 -0.244 0.000 1.084 222 T CB 0.439 69.268 68.868 -0.065 0.000 0.975 222 T HN 0.549 nan 8.240 nan 0.000 0.509 223 H N 0.749 119.838 119.070 0.033 0.000 2.854 223 H HA 0.388 4.942 4.556 -0.003 0.000 0.275 223 H C -0.620 174.715 175.328 0.012 0.000 1.198 223 H CA -0.655 55.401 56.048 0.012 0.000 1.489 223 H CB 0.811 30.558 29.762 -0.026 0.000 1.519 223 H HN 0.659 nan 8.280 nan 0.000 0.503 224 E N 3.004 123.306 120.200 0.169 0.000 2.171 224 E HA 0.332 4.681 4.350 -0.003 0.000 0.271 224 E C -0.471 176.237 176.600 0.180 0.000 0.916 224 E CA -0.896 55.581 56.400 0.129 0.000 0.774 224 E CB 2.115 31.889 29.700 0.125 0.000 1.128 224 E HN 0.347 nan 8.360 nan 0.000 0.403 225 I N 4.317 124.960 120.570 0.121 0.000 2.354 225 I HA 0.202 4.370 4.170 -0.003 0.000 0.292 225 I C 0.935 177.259 176.117 0.346 0.000 0.989 225 I CA -0.081 61.350 61.300 0.218 0.000 1.188 225 I CB 1.179 39.223 38.000 0.073 0.000 1.342 225 I HN 0.694 nan 8.210 nan 0.000 0.457 226 I N 3.335 124.138 120.570 0.389 0.000 2.731 226 I HA -0.033 4.135 4.170 -0.003 0.000 0.260 226 I C 0.874 177.242 176.117 0.418 0.000 1.138 226 I CA 0.663 62.185 61.300 0.369 0.000 1.461 226 I CB 0.209 38.355 38.000 0.243 0.000 1.128 226 I HN 0.695 nan 8.210 nan 0.000 0.438 227 S N -1.258 114.710 115.700 0.446 0.000 2.638 227 S HA 0.538 5.006 4.470 -0.003 0.000 0.274 227 S C -1.901 173.084 174.600 0.642 0.000 1.157 227 S CA -0.608 57.816 58.200 0.373 0.000 0.826 227 S CB 2.620 65.968 63.200 0.247 0.000 1.139 227 S HN 0.242 nan 8.310 nan 0.000 0.474 228 W N 2.099 123.619 121.300 0.366 0.000 3.662 228 W HA 0.521 5.180 4.660 -0.003 0.000 0.308 228 W C -1.372 175.408 176.519 0.435 0.000 1.128 228 W CA -0.338 57.320 57.345 0.522 0.000 1.305 228 W CB 0.796 30.678 29.460 0.703 0.000 1.097 228 W HN 1.114 nan 8.180 nan 0.000 0.393 229 S N 4.307 120.101 115.700 0.157 0.000 2.578 229 S HA 0.901 5.370 4.470 -0.003 0.000 0.301 229 S C -1.208 173.105 174.600 -0.478 0.000 1.091 229 S CA -0.570 57.449 58.200 -0.302 0.000 1.032 229 S CB 2.780 65.881 63.200 -0.165 0.000 1.064 229 S HN 0.627 nan 8.310 nan 0.000 0.508 230 F N 0.447 119.697 119.950 -1.166 0.000 2.643 230 F HA 0.740 5.266 4.527 -0.003 0.000 0.314 230 F C -0.930 174.480 175.800 -0.652 0.000 1.096 230 F CA -0.063 57.382 58.000 -0.924 0.000 0.953 230 F CB 2.219 40.331 39.000 -1.480 0.000 1.345 230 F HN 0.901 nan 8.300 nan 0.000 0.468 231 T N 2.599 116.437 114.554 -1.195 0.000 4.266 231 T HA 0.420 4.768 4.350 -0.003 0.000 0.368 231 T C -1.485 172.815 174.700 -0.666 0.000 0.992 231 T CA -0.151 61.545 62.100 -0.672 0.000 1.044 231 T CB -0.047 68.598 68.868 -0.372 0.000 1.150 231 T HN 1.090 nan 8.240 nan 0.000 0.470 232 S N 3.358 118.851 115.700 -0.345 0.000 2.687 232 S HA 0.875 5.343 4.470 -0.003 0.000 0.283 232 S C -0.347 174.229 174.600 -0.040 0.000 1.170 232 S CA -0.619 57.535 58.200 -0.077 0.000 1.008 232 S CB 1.817 65.111 63.200 0.157 0.000 1.026 232 S HN 0.726 nan 8.310 nan 0.000 0.541 233 S N 1.508 117.204 115.700 -0.006 0.000 2.571 233 S HA 0.356 4.824 4.470 -0.003 0.000 0.238 233 S C -1.449 173.149 174.600 -0.003 0.000 1.153 233 S CA -0.564 57.623 58.200 -0.022 0.000 1.141 233 S CB 0.726 63.895 63.200 -0.052 0.000 1.133 233 S HN 0.734 nan 8.310 nan 0.000 0.464 234 L N 4.042 125.264 121.223 -0.002 0.000 2.264 234 L HA 0.659 4.998 4.340 -0.003 0.000 0.287 234 L C 0.360 177.225 176.870 -0.008 0.000 1.039 234 L CA 0.236 55.075 54.840 -0.001 0.000 0.829 234 L CB 0.443 42.489 42.059 -0.022 0.000 1.211 234 L HN 0.711 nan 8.230 nan 0.000 0.427 235 Q N 3.102 122.898 119.800 -0.006 0.000 2.382 235 Q HA 0.773 5.111 4.340 -0.003 0.000 0.229 235 Q C 0.455 176.455 176.000 -0.001 0.000 1.006 235 Q CA 0.664 56.462 55.803 -0.008 0.000 0.916 235 Q CB 0.227 28.957 28.738 -0.013 0.000 1.235 235 Q HN 1.632 nan 8.270 nan 0.000 0.512 236 E N 0.000 120.199 120.200 -0.001 0.000 2.725 236 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 236 E CA 0.000 56.402 56.400 0.004 0.000 0.976 236 E CB 0.000 nan 29.700 nan 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440