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 3d3q_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPFLIVIVGP TASGKTELSI EVAKKFNGEI ISGDSXQVYQ GXDIGTAKVT DATA SEQUENCE TEEXEGIPHY XIDILPPDAS FSAYEFKKRA EKYIKDITRR GKVPIIAGGT DATA SEQUENCE GLYIQSLLYN YAFEXXXISE DKXKQVKLKL KELEHLNNNK LHEYLASFDK DATA SEQUENCE ESAKDIHPNN RKRVLRAIEY YLKTKKLLSS RKKVQQFTEN YDTLLIGIEX DATA SEQUENCE SRETLYLRIN KRVDIXLGHG LFNEVQHLVE QGFEASQSXQ AIGYKELVPV DATA SEQUENCE IKGNISXENA VEKLKQHSRQ YAKRQLTWFK NKXNVHWLNK ERXSLQXXLD DATA SEQUENCE EITTQINKRS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.658 176.600 0.097 0.000 0.988 6 K CA 0.000 56.304 56.287 0.029 0.000 0.838 6 K CB 0.000 32.517 32.500 0.029 0.000 1.064 7 P HA 0.106 nan 4.420 nan 0.000 0.275 7 P C -0.794 176.658 177.300 0.252 0.000 1.227 7 P CA -0.342 62.877 63.100 0.198 0.000 0.781 7 P CB 0.393 32.225 31.700 0.221 0.000 0.906 8 F N 3.752 123.739 119.950 0.061 0.000 2.495 8 F HA 0.339 4.869 4.527 0.005 0.000 0.365 8 F C -0.348 175.444 175.800 -0.014 0.000 1.090 8 F CA -0.254 57.758 58.000 0.021 0.000 1.235 8 F CB 0.360 39.351 39.000 -0.015 0.000 1.119 8 F HN 0.211 nan 8.300 nan 0.000 0.562 9 L N 7.346 128.110 121.223 -0.766 0.000 2.464 9 L HA 0.536 4.879 4.340 0.005 0.000 0.266 9 L C -1.738 174.646 176.870 -0.809 0.000 0.965 9 L CA -0.514 53.924 54.840 -0.669 0.000 0.833 9 L CB 1.537 43.289 42.059 -0.511 0.000 1.296 9 L HN 0.397 nan 8.230 nan 0.000 0.405 10 I N 5.288 125.497 120.570 -0.600 0.000 2.392 10 I HA 0.517 4.690 4.170 0.005 0.000 0.295 10 I C -0.580 175.366 176.117 -0.286 0.000 0.985 10 I CA -0.638 60.402 61.300 -0.434 0.000 1.221 10 I CB 1.787 39.611 38.000 -0.294 0.000 1.366 10 I HN 0.311 nan 8.210 nan 0.000 0.467 11 V N 7.414 127.187 119.914 -0.236 0.000 2.483 11 V HA 0.466 4.589 4.120 0.005 0.000 0.297 11 V C -0.096 175.888 176.094 -0.184 0.000 1.027 11 V CA -0.461 61.729 62.300 -0.184 0.000 0.855 11 V CB 2.165 33.896 31.823 -0.154 0.000 0.995 11 V HN 0.436 nan 8.190 nan 0.000 0.424 12 I N 6.093 126.563 120.570 -0.165 0.000 2.428 12 I HA 0.438 4.611 4.170 0.005 0.000 0.279 12 I C -0.016 175.991 176.117 -0.184 0.000 1.040 12 I CA -0.711 60.489 61.300 -0.167 0.000 1.171 12 I CB 1.559 39.491 38.000 -0.115 0.000 1.312 12 I HN 0.531 nan 8.210 nan 0.000 0.470 13 V N 2.509 122.248 119.914 -0.293 0.000 2.966 13 V HA 1.096 5.219 4.120 0.005 0.000 0.317 13 V C 0.291 176.240 176.094 -0.242 0.000 1.070 13 V CA -0.369 61.720 62.300 -0.351 0.000 1.008 13 V CB 1.506 32.828 31.823 -0.834 0.000 1.070 13 V HN 0.843 nan 8.190 nan 0.000 0.457 14 G N 1.199 109.929 108.800 -0.116 0.000 2.358 14 G HA2 0.459 4.422 3.960 0.005 0.000 0.301 14 G HA3 0.459 4.422 3.960 0.005 0.000 0.301 14 G C -3.441 171.513 174.900 0.091 0.000 1.539 14 G CA -0.409 44.712 45.100 0.034 0.000 0.893 14 G HN 0.797 nan 8.290 nan 0.000 0.636 15 P HA 0.233 nan 4.420 nan 0.000 0.270 15 P C 0.500 177.866 177.300 0.110 0.000 1.223 15 P CA 0.229 63.420 63.100 0.152 0.000 0.785 15 P CB 0.253 32.049 31.700 0.161 0.000 0.923 16 T N 1.106 115.728 114.554 0.113 0.000 2.923 16 T HA 0.173 4.526 4.350 0.005 0.000 0.304 16 T C 0.901 175.634 174.700 0.054 0.000 1.044 16 T CA 1.439 63.580 62.100 0.068 0.000 1.141 16 T CB -0.656 68.242 68.868 0.051 0.000 1.023 16 T HN 0.686 nan 8.240 nan 0.000 0.533 17 A N 2.843 125.686 122.820 0.037 0.000 2.560 17 A HA -0.149 4.174 4.320 0.005 0.000 0.299 17 A C 1.424 179.033 177.584 0.041 0.000 1.484 17 A CA 0.816 52.872 52.037 0.032 0.000 0.749 17 A CB -2.014 16.999 19.000 0.022 0.000 1.072 17 A HN 1.400 nan 8.150 nan 0.000 0.426 18 S N -1.440 114.288 115.700 0.047 0.000 2.629 18 S HA 0.493 4.966 4.470 0.005 0.000 0.236 18 S C 1.777 176.405 174.600 0.046 0.000 1.010 18 S CA 1.071 59.303 58.200 0.055 0.000 0.981 18 S CB 0.433 63.676 63.200 0.073 0.000 0.919 18 S HN 2.543 nan 8.310 nan 0.000 0.514 19 G N 2.888 111.710 108.800 0.036 0.000 2.194 19 G HA2 -0.368 3.595 3.960 0.005 0.000 0.236 19 G HA3 -0.368 3.595 3.960 0.005 0.000 0.236 19 G C 0.880 175.794 174.900 0.023 0.000 0.987 19 G CA 0.385 45.503 45.100 0.031 0.000 0.635 19 G HN 0.709 nan 8.290 nan 0.000 0.520 20 K N -0.213 120.197 120.400 0.017 0.000 2.063 20 K HA -0.055 4.268 4.320 0.005 0.000 0.208 20 K C 2.126 178.723 176.600 -0.005 0.000 1.048 20 K CA 2.055 58.339 56.287 -0.004 0.000 0.928 20 K CB -0.782 31.706 32.500 -0.020 0.000 0.713 20 K HN 0.256 nan 8.250 nan 0.000 0.442 21 T N 1.265 115.823 114.554 0.007 0.000 2.708 21 T HA -0.109 4.244 4.350 0.005 0.000 0.266 21 T C 1.533 176.252 174.700 0.032 0.000 1.037 21 T CA 1.897 64.009 62.100 0.019 0.000 1.146 21 T CB -0.212 68.675 68.868 0.032 0.000 0.865 21 T HN 0.369 nan 8.240 nan 0.000 0.435 22 E N 1.015 121.233 120.200 0.030 0.000 2.047 22 E HA -0.025 4.328 4.350 0.005 0.000 0.191 22 E C 2.031 178.649 176.600 0.030 0.000 0.987 22 E CA 0.463 56.883 56.400 0.032 0.000 0.799 22 E CB -0.609 29.108 29.700 0.028 0.000 0.752 22 E HN 0.224 nan 8.360 nan 0.000 0.449 23 L N 0.713 121.951 121.223 0.024 0.000 2.043 23 L HA -0.229 4.114 4.340 0.005 0.000 0.212 23 L C 1.998 178.881 176.870 0.021 0.000 1.075 23 L CA 1.825 56.679 54.840 0.024 0.000 0.752 23 L CB -0.725 41.343 42.059 0.016 0.000 0.891 23 L HN 0.009 nan 8.230 nan 0.000 0.432 24 S N -0.233 115.469 115.700 0.003 0.000 2.365 24 S HA -0.198 4.275 4.470 0.005 0.000 0.225 24 S C 1.955 176.564 174.600 0.014 0.000 1.039 24 S CA 1.946 60.138 58.200 -0.014 0.000 1.033 24 S CB -0.509 62.657 63.200 -0.057 0.000 0.887 24 S HN 0.521 nan 8.310 nan 0.000 0.447 25 I N 1.492 122.085 120.570 0.038 0.000 2.226 25 I HA -0.160 4.013 4.170 0.005 0.000 0.245 25 I C 2.542 178.693 176.117 0.056 0.000 1.100 25 I CA 1.084 62.424 61.300 0.066 0.000 1.374 25 I CB -0.436 37.616 38.000 0.087 0.000 1.057 25 I HN 0.226 nan 8.210 nan 0.000 0.413 26 E N 0.614 120.843 120.200 0.049 0.000 2.110 26 E HA -0.159 4.194 4.350 0.005 0.000 0.193 26 E C 2.416 179.063 176.600 0.078 0.000 0.988 26 E CA 1.134 57.563 56.400 0.048 0.000 0.804 26 E CB -0.335 29.391 29.700 0.043 0.000 0.745 26 E HN 0.350 nan 8.360 nan 0.000 0.458 27 V N 1.367 121.348 119.914 0.112 0.000 2.453 27 V HA -0.176 3.947 4.120 0.005 0.000 0.247 27 V C 2.407 178.649 176.094 0.247 0.000 1.048 27 V CA 1.560 63.994 62.300 0.223 0.000 1.049 27 V CB -0.747 31.166 31.823 0.151 0.000 0.672 27 V HN 0.226 nan 8.190 nan 0.000 0.457 28 A N -0.387 122.512 122.820 0.132 0.000 1.972 28 A HA -0.193 4.130 4.320 0.005 0.000 0.219 28 A C 2.281 179.920 177.584 0.090 0.000 1.169 28 A CA 1.630 53.734 52.037 0.111 0.000 0.635 28 A CB -0.332 18.705 19.000 0.061 0.000 0.810 28 A HN 0.523 nan 8.150 nan 0.000 0.446 29 K N -0.816 119.618 120.400 0.056 0.000 2.305 29 K HA -0.004 4.319 4.320 0.005 0.000 0.199 29 K C 1.916 178.481 176.600 -0.058 0.000 1.047 29 K CA 1.064 57.356 56.287 0.007 0.000 0.976 29 K CB 0.026 32.526 32.500 -0.000 0.000 0.765 29 K HN 0.430 nan 8.250 nan 0.000 0.474 30 K N -0.116 120.221 120.400 -0.105 0.000 2.361 30 K HA 0.039 4.362 4.320 0.005 0.000 0.196 30 K C -0.030 176.124 176.600 -0.743 0.000 1.039 30 K CA 0.534 56.580 56.287 -0.402 0.000 1.001 30 K CB 0.427 32.643 32.500 -0.473 0.000 0.795 30 K HN -0.038 nan 8.250 nan 0.000 0.495 31 F N 2.245 122.209 119.950 0.023 0.000 2.790 31 F HA 0.152 4.683 4.527 0.006 0.000 0.371 31 F C -0.431 175.390 175.800 0.034 0.000 1.293 31 F CA -1.160 56.859 58.000 0.030 0.000 1.205 31 F CB 0.118 39.147 39.000 0.049 0.000 1.047 31 F HN 0.022 nan 8.300 nan 0.000 0.510 32 N N 0.792 119.554 118.700 0.103 0.000 2.770 32 N HA -0.198 4.545 4.740 0.005 0.000 0.283 32 N C -0.048 175.531 175.510 0.114 0.000 1.009 32 N CA 0.979 54.079 53.050 0.084 0.000 0.828 32 N CB -0.828 37.691 38.487 0.055 0.000 0.939 32 N HN 0.510 nan 8.380 nan 0.000 0.580 33 G N -0.100 108.773 108.800 0.122 0.000 2.887 33 G HA2 0.681 4.644 3.960 0.005 0.000 0.277 33 G HA3 0.681 4.644 3.960 0.005 0.000 0.277 33 G C -0.982 173.967 174.900 0.081 0.000 1.346 33 G CA -0.817 44.348 45.100 0.108 0.000 1.058 33 G HN 0.416 nan 8.290 nan 0.000 0.535 34 E N -0.996 119.248 120.200 0.073 0.000 2.340 34 E HA 0.433 4.786 4.350 0.005 0.000 0.273 34 E C -1.002 175.604 176.600 0.010 0.000 0.891 34 E CA -0.597 55.845 56.400 0.071 0.000 0.757 34 E CB 2.896 32.715 29.700 0.198 0.000 1.231 34 E HN 0.289 nan 8.360 nan 0.000 0.439 35 I N 2.487 122.985 120.570 -0.120 0.000 2.437 35 I HA 0.391 4.564 4.170 0.005 0.000 0.298 35 I C -0.281 175.744 176.117 -0.153 0.000 0.984 35 I CA -0.762 60.393 61.300 -0.241 0.000 1.214 35 I CB 1.083 38.721 38.000 -0.605 0.000 1.365 35 I HN 0.326 nan 8.210 nan 0.000 0.469 36 I N 4.402 124.921 120.570 -0.086 0.000 2.355 36 I HA 0.134 4.307 4.170 0.005 0.000 0.288 36 I C 0.430 176.532 176.117 -0.024 0.000 0.999 36 I CA -0.336 60.956 61.300 -0.014 0.000 1.163 36 I CB 1.751 39.757 38.000 0.010 0.000 1.316 36 I HN 0.558 nan 8.210 nan 0.000 0.454 37 S N 4.168 119.845 115.700 -0.039 0.000 2.525 37 S HA 0.122 4.595 4.470 0.005 0.000 0.285 37 S C 1.231 175.814 174.600 -0.028 0.000 1.283 37 S CA 0.087 58.255 58.200 -0.053 0.000 1.072 37 S CB 0.731 63.894 63.200 -0.063 0.000 0.867 37 S HN 0.846 nan 8.310 nan 0.000 0.492 38 G N 3.251 111.983 108.800 -0.112 0.000 2.986 38 G HA2 0.069 4.032 3.960 0.005 0.000 0.213 38 G HA3 0.069 4.032 3.960 0.005 0.000 0.213 38 G C 0.314 174.933 174.900 -0.469 0.000 1.156 38 G CA -0.274 44.643 45.100 -0.306 0.000 0.763 38 G HN 0.756 nan 8.290 nan 0.000 0.547 39 D N 1.705 121.925 120.400 -0.300 0.000 2.417 39 D HA 0.182 4.825 4.640 0.005 0.000 0.250 39 D C 1.011 177.089 176.300 -0.370 0.000 1.166 39 D CA 0.086 53.904 54.000 -0.302 0.000 0.881 39 D CB 1.231 41.924 40.800 -0.179 0.000 1.164 39 D HN 0.246 nan 8.370 nan 0.000 0.467 43 V N -1.857 117.791 119.914 -0.443 0.000 2.871 43 V HA 0.097 4.220 4.120 0.005 0.000 0.256 43 V C 0.605 176.361 176.094 -0.564 0.000 1.082 43 V CA 0.772 62.701 62.300 -0.618 0.000 1.105 43 V CB -0.612 30.521 31.823 -1.149 0.000 0.713 43 V HN 0.080 nan 8.190 nan 0.000 0.473 44 Y N 3.234 123.377 120.300 -0.261 0.000 2.316 44 Y HA 0.491 5.044 4.550 0.005 0.000 0.331 44 Y C 0.878 176.665 175.900 -0.189 0.000 1.083 44 Y CA -1.255 56.702 58.100 -0.237 0.000 1.206 44 Y CB 0.585 38.878 38.460 -0.278 0.000 1.195 44 Y HN 0.363 nan 8.280 nan 0.000 0.497 45 Q N 2.159 121.949 119.800 -0.017 0.000 2.288 45 Q HA 0.606 4.949 4.340 0.005 0.000 0.254 45 Q C 0.251 176.224 176.000 -0.045 0.000 0.932 45 Q CA -0.201 55.581 55.803 -0.035 0.000 0.902 45 Q CB 1.584 30.303 28.738 -0.031 0.000 1.203 45 Q HN 0.932 nan 8.270 nan 0.000 0.415 49 I N 2.059 122.672 120.570 0.071 0.000 2.163 49 I HA -0.044 4.128 4.170 0.005 0.000 0.240 49 I C 2.482 178.611 176.117 0.020 0.000 1.081 49 I CA 1.977 63.306 61.300 0.048 0.000 1.353 49 I CB -0.296 37.726 38.000 0.037 0.000 1.054 49 I HN 0.083 nan 8.210 nan 0.000 0.407 50 G N -0.007 108.803 108.800 0.017 0.000 2.625 50 G HA2 -0.166 3.797 3.960 0.005 0.000 0.214 50 G HA3 -0.166 3.797 3.960 0.005 0.000 0.214 50 G C 1.406 176.356 174.900 0.083 0.000 1.132 50 G CA 1.245 46.308 45.100 -0.061 0.000 0.782 50 G HN 0.491 nan 8.290 nan 0.000 0.538 51 T N -3.917 110.698 114.554 0.103 0.000 3.044 51 T HA 0.521 4.874 4.350 0.005 0.000 0.260 51 T C 1.379 176.087 174.700 0.014 0.000 1.019 51 T CA 0.892 63.026 62.100 0.057 0.000 0.921 51 T CB 0.332 69.231 68.868 0.052 0.000 1.053 51 T HN 1.246 nan 8.240 nan 0.000 0.533 52 A N 1.296 124.126 122.820 0.016 0.000 2.832 52 A HA -0.216 4.107 4.320 0.005 0.000 0.280 52 A C 0.485 178.075 177.584 0.010 0.000 1.464 52 A CA 1.106 53.150 52.037 0.012 0.000 0.804 52 A CB -2.541 16.461 19.000 0.004 0.000 1.020 52 A HN 0.794 nan 8.150 nan 0.000 0.563 53 K N 0.501 120.907 120.400 0.010 0.000 2.436 53 K HA 0.349 4.672 4.320 0.005 0.000 0.282 53 K C 0.441 177.038 176.600 -0.005 0.000 1.044 53 K CA 0.370 56.655 56.287 -0.003 0.000 1.028 53 K CB 0.602 33.098 32.500 -0.006 0.000 0.919 53 K HN 0.958 nan 8.250 nan 0.000 0.474 54 V N 5.239 125.149 119.914 -0.007 0.000 2.655 54 V HA 0.045 4.168 4.120 0.005 0.000 0.300 54 V C 0.215 176.270 176.094 -0.065 0.000 1.044 54 V CA 0.226 62.512 62.300 -0.024 0.000 1.095 54 V CB 0.882 32.702 31.823 -0.006 0.000 0.952 54 V HN 1.022 nan 8.190 nan 0.000 0.485 55 T N 2.364 116.877 114.554 -0.067 0.000 2.899 55 T HA 0.227 4.579 4.350 0.005 0.000 0.284 55 T C 1.469 176.093 174.700 -0.127 0.000 1.004 55 T CA 0.181 62.232 62.100 -0.080 0.000 1.043 55 T CB 1.165 70.001 68.868 -0.054 0.000 1.013 55 T HN 1.111 nan 8.240 nan 0.000 0.518 56 T N -1.121 113.360 114.554 -0.120 0.000 2.737 56 T HA -0.246 4.107 4.350 0.005 0.000 0.269 56 T C 1.552 176.175 174.700 -0.129 0.000 1.040 56 T CA 1.765 63.781 62.100 -0.141 0.000 1.142 56 T CB -0.710 68.097 68.868 -0.102 0.000 0.861 56 T HN 0.826 nan 8.240 nan 0.000 0.456 57 E N 1.429 121.574 120.200 -0.092 0.000 2.072 57 E HA -0.083 4.270 4.350 0.005 0.000 0.191 57 E C 0.944 177.499 176.600 -0.076 0.000 0.985 57 E CA 0.630 56.986 56.400 -0.073 0.000 0.801 57 E CB 0.005 29.673 29.700 -0.052 0.000 0.750 57 E HN 0.743 nan 8.360 nan 0.000 0.452 61 G N 0.698 109.465 108.800 -0.056 0.000 2.336 61 G HA2 -0.270 3.693 3.960 0.005 0.000 0.233 61 G HA3 -0.270 3.693 3.960 0.005 0.000 0.233 61 G C 0.350 175.233 174.900 -0.027 0.000 1.053 61 G CA 0.003 45.079 45.100 -0.040 0.000 0.625 61 G HN 0.262 nan 8.290 nan 0.000 0.511 62 I N 4.219 124.790 120.570 0.003 0.000 2.742 62 I HA 0.174 4.347 4.170 0.005 0.000 0.287 62 I C -1.389 174.775 176.117 0.079 0.000 1.186 62 I CA -1.847 59.489 61.300 0.060 0.000 1.417 62 I CB -0.103 37.978 38.000 0.136 0.000 1.377 62 I HN 0.124 nan 8.210 nan 0.000 0.556 63 P HA 0.150 nan 4.420 nan 0.000 0.276 63 P C -0.745 176.451 177.300 -0.173 0.000 1.235 63 P CA 0.171 63.194 63.100 -0.127 0.000 0.772 63 P CB 0.472 32.062 31.700 -0.182 0.000 0.871 64 H N 2.120 120.884 119.070 -0.510 0.000 2.492 64 H HA 0.366 4.925 4.556 0.005 0.000 0.345 64 H C -0.343 174.568 175.328 -0.695 0.000 1.136 64 H CA -0.433 55.322 56.048 -0.487 0.000 1.202 64 H CB 1.286 30.899 29.762 -0.248 0.000 1.524 64 H HN 0.423 nan 8.280 nan 0.000 0.506 68 D N 4.911 125.238 120.400 -0.122 0.000 2.716 68 D HA -0.162 4.481 4.640 0.005 0.000 0.239 68 D C 0.659 176.912 176.300 -0.078 0.000 1.125 68 D CA 1.393 55.337 54.000 -0.092 0.000 0.681 68 D CB -0.397 40.368 40.800 -0.057 0.000 1.070 68 D HN 0.729 nan 8.370 nan 0.000 0.432 69 I N -3.597 116.903 120.570 -0.117 0.000 4.018 69 I HA 0.252 4.425 4.170 0.005 0.000 0.337 69 I C 0.347 176.421 176.117 -0.072 0.000 1.327 69 I CA -0.014 61.247 61.300 -0.066 0.000 1.100 69 I CB 0.310 38.288 38.000 -0.037 0.000 1.025 69 I HN -0.079 nan 8.210 nan 0.000 0.396 70 L N 1.461 122.611 121.223 -0.122 0.000 2.469 70 L HA 0.626 4.969 4.340 0.005 0.000 0.256 70 L C -2.785 174.082 176.870 -0.005 0.000 1.006 70 L CA -1.857 52.943 54.840 -0.067 0.000 0.832 70 L CB 2.643 44.623 42.059 -0.132 0.000 1.421 70 L HN -0.224 nan 8.230 nan 0.000 0.410 71 P HA 0.290 nan 4.420 nan 0.000 0.281 71 P C -2.542 174.711 177.300 -0.078 0.000 1.264 71 P CA -1.795 61.278 63.100 -0.046 0.000 0.824 71 P CB 1.112 32.816 31.700 0.006 0.000 1.092 72 P HA -0.215 nan 4.420 nan 0.000 0.216 72 P C 0.848 177.847 177.300 -0.502 0.000 1.153 72 P CA 1.932 64.568 63.100 -0.774 0.000 0.858 72 P CB -0.425 30.442 31.700 -1.389 0.000 0.789 73 D N -1.331 118.923 120.400 -0.244 0.000 2.378 73 D HA 0.063 4.706 4.640 0.005 0.000 0.227 73 D C 0.644 176.980 176.300 0.061 0.000 1.012 73 D CA 0.034 54.043 54.000 0.015 0.000 0.905 73 D CB -0.626 40.294 40.800 0.200 0.000 0.895 73 D HN 0.102 nan 8.370 nan 0.000 0.532 74 A N -0.077 122.810 122.820 0.111 0.000 2.346 74 A HA 0.479 4.802 4.320 0.005 0.000 0.252 74 A C 0.353 178.105 177.584 0.279 0.000 1.089 74 A CA -0.454 51.700 52.037 0.194 0.000 0.797 74 A CB 0.669 19.789 19.000 0.200 0.000 1.047 74 A HN 0.187 nan 8.150 nan 0.000 0.494 75 S N -0.565 115.280 115.700 0.241 0.000 2.549 75 S HA 0.770 5.243 4.470 0.005 0.000 0.297 75 S C -1.088 173.726 174.600 0.357 0.000 1.115 75 S CA -0.368 57.989 58.200 0.262 0.000 1.059 75 S CB 0.481 63.776 63.200 0.159 0.000 1.046 75 S HN 0.686 nan 8.310 nan 0.000 0.506 76 F N 1.759 121.796 119.950 0.145 0.000 2.643 76 F HA 0.777 5.308 4.527 0.007 0.000 0.314 76 F C -0.420 175.450 175.800 0.117 0.000 1.096 76 F CA -0.059 58.002 58.000 0.103 0.000 0.953 76 F CB 2.044 41.077 39.000 0.054 0.000 1.345 76 F HN 0.810 nan 8.300 nan 0.000 0.468 77 S N 1.038 116.412 115.700 -0.544 0.000 2.615 77 S HA 0.627 5.100 4.470 0.005 0.000 0.268 77 S C -0.042 174.151 174.600 -0.678 0.000 1.146 77 S CA -0.351 57.627 58.200 -0.370 0.000 0.818 77 S CB 0.810 63.880 63.200 -0.217 0.000 1.111 77 S HN 1.226 nan 8.310 nan 0.000 0.465 78 A N 0.834 123.185 122.820 -0.783 0.000 1.892 78 A HA -0.067 4.256 4.320 0.005 0.000 0.218 78 A C 1.827 179.163 177.584 -0.414 0.000 1.188 78 A CA 2.180 53.627 52.037 -0.983 0.000 0.631 78 A CB -1.540 17.004 19.000 -0.759 0.000 0.822 78 A HN 1.206 nan 8.150 nan 0.000 0.447 79 Y N 0.223 120.300 120.300 -0.370 0.000 2.263 79 Y HA -0.144 4.410 4.550 0.007 0.000 0.292 79 Y C 2.375 178.121 175.900 -0.256 0.000 1.130 79 Y CA 2.022 59.968 58.100 -0.256 0.000 1.179 79 Y CB -0.125 38.218 38.460 -0.194 0.000 0.998 79 Y HN 0.407 nan 8.280 nan 0.000 0.532 80 E N 0.554 120.504 120.200 -0.416 0.000 2.097 80 E HA -0.304 4.049 4.350 0.005 0.000 0.196 80 E C 1.927 178.258 176.600 -0.447 0.000 1.000 80 E CA 1.944 58.052 56.400 -0.487 0.000 0.804 80 E CB -0.958 28.405 29.700 -0.561 0.000 0.740 80 E HN 0.557 nan 8.360 nan 0.000 0.454 81 F N 1.215 120.805 119.950 -0.601 0.000 2.134 81 F HA -0.063 4.466 4.527 0.004 0.000 0.299 81 F C 2.113 177.824 175.800 -0.148 0.000 1.097 81 F CA 2.008 59.909 58.000 -0.165 0.000 1.264 81 F CB -0.398 38.630 39.000 0.047 0.000 1.001 81 F HN 0.013 nan 8.300 nan 0.000 0.479 82 K N 0.747 120.799 120.400 -0.579 0.000 2.026 82 K HA -0.243 4.080 4.320 0.005 0.000 0.208 82 K C 2.397 178.671 176.600 -0.543 0.000 1.048 82 K CA 1.654 57.580 56.287 -0.602 0.000 0.929 82 K CB -0.318 31.972 32.500 -0.351 0.000 0.713 82 K HN 0.325 nan 8.250 nan 0.000 0.439 83 K N 0.632 120.607 120.400 -0.709 0.000 2.009 83 K HA -0.175 4.148 4.320 0.005 0.000 0.210 83 K C 2.134 178.539 176.600 -0.326 0.000 1.049 83 K CA 1.575 57.528 56.287 -0.557 0.000 0.929 83 K CB -0.002 32.096 32.500 -0.669 0.000 0.714 83 K HN 0.128 nan 8.250 nan 0.000 0.440 84 R N -0.172 120.174 120.500 -0.256 0.000 2.075 84 R HA -0.043 4.300 4.340 0.005 0.000 0.232 84 R C 2.450 178.727 176.300 -0.038 0.000 1.126 84 R CA 1.068 57.103 56.100 -0.108 0.000 0.963 84 R CB -0.316 30.048 30.300 0.107 0.000 0.858 84 R HN 0.249 nan 8.270 nan 0.000 0.435 85 A N 1.685 124.398 122.820 -0.179 0.000 1.898 85 A HA -0.181 4.142 4.320 0.005 0.000 0.216 85 A C 1.915 179.406 177.584 -0.154 0.000 1.181 85 A CA 1.293 53.209 52.037 -0.201 0.000 0.620 85 A CB -0.312 18.273 19.000 -0.691 0.000 0.819 85 A HN 0.311 nan 8.150 nan 0.000 0.442 86 E N 0.015 120.105 120.200 -0.183 0.000 2.118 86 E HA -0.217 4.136 4.350 0.005 0.000 0.195 86 E C 2.027 178.581 176.600 -0.077 0.000 0.992 86 E CA 1.465 57.824 56.400 -0.068 0.000 0.804 86 E CB -0.174 29.490 29.700 -0.060 0.000 0.741 86 E HN 0.623 nan 8.360 nan 0.000 0.458 87 K N 0.140 120.446 120.400 -0.156 0.000 2.025 87 K HA -0.133 4.190 4.320 0.005 0.000 0.207 87 K C 2.018 178.488 176.600 -0.217 0.000 1.049 87 K CA 1.320 57.478 56.287 -0.214 0.000 0.933 87 K CB -0.248 32.053 32.500 -0.331 0.000 0.714 87 K HN 0.169 nan 8.250 nan 0.000 0.438 88 Y N 1.174 121.352 120.300 -0.204 0.000 2.181 88 Y HA -0.174 4.379 4.550 0.004 0.000 0.288 88 Y C 2.171 177.939 175.900 -0.221 0.000 1.146 88 Y CA 0.884 58.808 58.100 -0.293 0.000 1.164 88 Y CB -0.225 37.997 38.460 -0.396 0.000 0.982 88 Y HN -0.014 nan 8.280 nan 0.000 0.515 89 I N -0.084 120.477 120.570 -0.016 0.000 2.361 89 I HA -0.318 3.855 4.170 0.005 0.000 0.251 89 I C 2.197 178.311 176.117 -0.004 0.000 1.133 89 I CA 1.499 62.767 61.300 -0.053 0.000 1.413 89 I CB -0.318 37.599 38.000 -0.138 0.000 1.073 89 I HN 0.216 nan 8.210 nan 0.000 0.424 90 K N 0.369 120.769 120.400 -0.001 0.000 2.044 90 K HA -0.174 4.149 4.320 0.005 0.000 0.204 90 K C 1.765 178.358 176.600 -0.011 0.000 1.049 90 K CA 1.545 57.836 56.287 0.006 0.000 0.945 90 K CB -0.148 32.345 32.500 -0.011 0.000 0.724 90 K HN 0.147 nan 8.250 nan 0.000 0.440 91 D N 1.062 121.436 120.400 -0.042 0.000 2.104 91 D HA -0.159 4.484 4.640 0.005 0.000 0.194 91 D C 1.732 178.030 176.300 -0.003 0.000 0.994 91 D CA 1.228 55.206 54.000 -0.038 0.000 0.830 91 D CB 0.036 40.789 40.800 -0.078 0.000 0.959 91 D HN 0.090 nan 8.370 nan 0.000 0.452 92 I N 0.044 120.614 120.570 0.000 0.000 2.127 92 I HA -0.286 3.887 4.170 0.005 0.000 0.241 92 I C 2.288 178.430 176.117 0.043 0.000 1.075 92 I CA 1.542 62.862 61.300 0.033 0.000 1.334 92 I CB -0.673 37.345 38.000 0.030 0.000 1.040 92 I HN 0.109 nan 8.210 nan 0.000 0.405 93 T N 0.072 114.649 114.554 0.038 0.000 2.788 93 T HA -0.219 4.134 4.350 0.005 0.000 0.268 93 T C 1.964 176.691 174.700 0.045 0.000 1.044 93 T CA 1.148 63.280 62.100 0.053 0.000 1.139 93 T CB -0.370 68.535 68.868 0.062 0.000 0.867 93 T HN 0.292 nan 8.240 nan 0.000 0.454 94 R N 1.108 121.627 120.500 0.031 0.000 2.152 94 R HA 0.009 4.352 4.340 0.005 0.000 0.232 94 R C 1.457 177.774 176.300 0.028 0.000 1.117 94 R CA 0.963 57.078 56.100 0.024 0.000 0.981 94 R CB 0.054 30.360 30.300 0.010 0.000 0.870 94 R HN 0.289 nan 8.270 nan 0.000 0.451 95 R N -0.502 120.019 120.500 0.036 0.000 2.702 95 R HA 0.143 4.486 4.340 0.005 0.000 0.314 95 R C 0.316 176.644 176.300 0.047 0.000 1.152 95 R CA 0.442 56.566 56.100 0.040 0.000 1.097 95 R CB 0.790 31.119 30.300 0.048 0.000 1.343 95 R HN 0.330 nan 8.270 nan 0.000 0.575 96 G N 1.987 110.815 108.800 0.046 0.000 2.341 96 G HA2 -0.342 3.621 3.960 0.005 0.000 0.292 96 G HA3 -0.342 3.621 3.960 0.005 0.000 0.292 96 G C -0.049 174.890 174.900 0.065 0.000 1.021 96 G CA 0.771 45.902 45.100 0.051 0.000 0.905 96 G HN 0.330 nan 8.290 nan 0.000 0.508 97 K N -1.713 118.732 120.400 0.074 0.000 2.316 97 K HA 0.711 5.034 4.320 0.005 0.000 0.234 97 K C -0.164 176.498 176.600 0.104 0.000 1.054 97 K CA -0.990 55.351 56.287 0.090 0.000 0.879 97 K CB 2.024 34.577 32.500 0.089 0.000 1.252 97 K HN -0.007 nan 8.250 nan 0.000 0.471 98 V N 3.811 123.795 119.914 0.118 0.000 2.311 98 V HA 0.222 4.345 4.120 0.005 0.000 0.275 98 V C -2.241 173.886 176.094 0.056 0.000 1.022 98 V CA -1.867 60.509 62.300 0.126 0.000 0.830 98 V CB 0.854 32.782 31.823 0.175 0.000 1.012 98 V HN 0.636 nan 8.190 nan 0.000 0.452 99 P HA 0.282 nan 4.420 nan 0.000 0.271 99 P C -0.772 176.453 177.300 -0.126 0.000 1.233 99 P CA 0.245 63.312 63.100 -0.056 0.000 0.764 99 P CB 0.900 32.543 31.700 -0.095 0.000 0.825 100 I N 5.026 125.536 120.570 -0.101 0.000 2.466 100 I HA 0.414 4.587 4.170 0.005 0.000 0.289 100 I C 0.570 176.612 176.117 -0.125 0.000 1.026 100 I CA -1.151 60.071 61.300 -0.131 0.000 1.078 100 I CB 2.001 39.944 38.000 -0.095 0.000 1.249 100 I HN 0.253 nan 8.210 nan 0.000 0.429 101 I N 2.835 123.326 120.570 -0.131 0.000 2.339 101 I HA 0.875 5.048 4.170 0.005 0.000 0.290 101 I C -0.179 175.883 176.117 -0.092 0.000 0.994 101 I CA -0.540 60.712 61.300 -0.081 0.000 1.191 101 I CB 1.736 39.722 38.000 -0.024 0.000 1.343 101 I HN 0.573 nan 8.210 nan 0.000 0.458 102 A N 4.949 127.710 122.820 -0.098 0.000 2.292 102 A HA 0.872 5.195 4.320 0.005 0.000 0.319 102 A C 0.576 178.109 177.584 -0.086 0.000 1.206 102 A CA 0.214 52.190 52.037 -0.100 0.000 0.835 102 A CB 0.482 19.411 19.000 -0.119 0.000 1.164 102 A HN 1.693 nan 8.150 nan 0.000 0.505 103 G N 0.943 109.692 108.800 -0.084 0.000 2.693 103 G HA2 0.532 4.495 3.960 0.005 0.000 0.226 103 G HA3 0.532 4.495 3.960 0.005 0.000 0.226 103 G C 0.941 175.791 174.900 -0.084 0.000 1.354 103 G CA 0.285 45.338 45.100 -0.078 0.000 0.873 103 G HN 3.116 nan 8.290 nan 0.000 0.562 104 G N -3.053 105.681 108.800 -0.109 0.000 2.587 104 G HA2 0.567 4.530 3.960 0.005 0.000 0.686 104 G HA3 0.567 4.530 3.960 0.005 0.000 0.686 104 G C 0.024 174.935 174.900 0.019 0.000 1.236 104 G CA 0.564 45.571 45.100 -0.155 0.000 0.820 104 G HN 2.850 nan 8.290 nan 0.000 0.645 105 T N -1.017 113.490 114.554 -0.078 0.000 2.923 105 T HA 0.706 5.059 4.350 0.005 0.000 0.281 105 T C 1.929 176.471 174.700 -0.264 0.000 0.995 105 T CA 0.416 62.472 62.100 -0.073 0.000 0.985 105 T CB 1.488 70.246 68.868 -0.183 0.000 1.114 105 T HN 1.973 nan 8.240 nan 0.000 0.548 106 G N 0.061 108.317 108.800 -0.907 0.000 2.514 106 G HA2 -0.153 3.810 3.960 0.005 0.000 0.217 106 G HA3 -0.153 3.810 3.960 0.005 0.000 0.217 106 G C 1.347 175.517 174.900 -1.216 0.000 1.198 106 G CA 0.943 44.974 45.100 -1.781 0.000 0.780 106 G HN 0.680 nan 8.290 nan 0.000 0.565 107 L N -0.929 119.754 121.223 -0.900 0.000 1.944 107 L HA -0.187 4.156 4.340 0.005 0.000 0.218 107 L C 2.778 179.527 176.870 -0.202 0.000 1.075 107 L CA 1.839 56.393 54.840 -0.477 0.000 0.767 107 L CB -0.670 41.168 42.059 -0.368 0.000 0.890 107 L HN 0.306 nan 8.230 nan 0.000 0.434 108 Y N -0.684 119.484 120.300 -0.220 0.000 2.181 108 Y HA -0.330 4.224 4.550 0.007 0.000 0.284 108 Y C 2.443 178.423 175.900 0.134 0.000 1.179 108 Y CA 0.866 58.949 58.100 -0.029 0.000 1.179 108 Y CB -0.169 38.141 38.460 -0.250 0.000 0.973 108 Y HN 0.203 nan 8.280 nan 0.000 0.519 109 I N 0.147 120.831 120.570 0.190 0.000 2.277 109 I HA -0.228 3.945 4.170 0.005 0.000 0.243 109 I C 2.462 178.654 176.117 0.124 0.000 1.094 109 I CA 1.502 62.930 61.300 0.214 0.000 1.393 109 I CB -1.397 36.782 38.000 0.299 0.000 1.078 109 I HN 0.401 nan 8.210 nan 0.000 0.417 110 Q N 0.687 120.552 119.800 0.108 0.000 2.123 110 Q HA -0.102 4.241 4.340 0.005 0.000 0.199 110 Q C 2.053 178.084 176.000 0.051 0.000 0.966 110 Q CA 1.964 57.861 55.803 0.155 0.000 0.845 110 Q CB -0.485 28.534 28.738 0.468 0.000 0.907 110 Q HN 0.235 nan 8.270 nan 0.000 0.439 111 S N 1.009 116.713 115.700 0.007 0.000 2.400 111 S HA -0.127 4.346 4.470 0.005 0.000 0.232 111 S C 1.690 176.288 174.600 -0.003 0.000 1.025 111 S CA 1.331 59.512 58.200 -0.032 0.000 0.993 111 S CB -0.243 62.904 63.200 -0.088 0.000 0.808 111 S HN 0.452 nan 8.310 nan 0.000 0.478 112 L N 0.851 122.084 121.223 0.017 0.000 2.307 112 L HA 0.279 4.622 4.340 0.005 0.000 0.211 112 L C 1.664 178.557 176.870 0.039 0.000 1.099 112 L CA 1.294 56.136 54.840 0.003 0.000 0.816 112 L CB -0.331 41.722 42.059 -0.011 0.000 0.952 112 L HN 0.231 nan 8.230 nan 0.000 0.455 113 L N -1.638 119.520 121.223 -0.108 0.000 2.162 113 L HA 0.037 4.380 4.340 0.005 0.000 0.205 113 L C -0.016 176.636 176.870 -0.365 0.000 1.086 113 L CA 0.225 54.881 54.840 -0.307 0.000 0.778 113 L CB -0.203 41.421 42.059 -0.725 0.000 0.928 113 L HN 0.093 nan 8.230 nan 0.000 0.446 114 Y N -1.319 119.067 120.300 0.144 0.000 2.485 114 Y HA 0.280 4.835 4.550 0.008 0.000 0.345 114 Y C 0.188 176.139 175.900 0.086 0.000 0.998 114 Y CA -1.528 56.664 58.100 0.154 0.000 1.059 114 Y CB 0.605 39.262 38.460 0.328 0.000 1.234 114 Y HN -0.123 nan 8.280 nan 0.000 0.461 115 N N 2.025 120.878 118.700 0.256 0.000 2.994 115 N HA 0.132 4.875 4.740 0.005 0.000 0.306 115 N C -1.618 174.017 175.510 0.207 0.000 1.348 115 N CA -0.229 52.904 53.050 0.139 0.000 1.109 115 N CB 0.106 38.621 38.487 0.047 0.000 1.415 115 N HN 0.564 nan 8.380 nan 0.000 0.529 116 Y N -1.725 118.659 120.300 0.139 0.000 2.562 116 Y HA 0.681 5.234 4.550 0.004 0.000 0.345 116 Y C -1.292 174.705 175.900 0.161 0.000 1.045 116 Y CA -1.572 56.602 58.100 0.124 0.000 1.028 116 Y CB 0.697 39.224 38.460 0.111 0.000 1.297 116 Y HN -0.094 nan 8.280 nan 0.000 0.463 117 A N 5.147 128.068 122.820 0.169 0.000 2.354 117 A HA 0.458 4.781 4.320 0.005 0.000 0.281 117 A C -0.041 177.696 177.584 0.256 0.000 1.174 117 A CA -0.636 51.487 52.037 0.144 0.000 0.828 117 A CB -0.898 18.210 19.000 0.180 0.000 1.099 117 A HN 0.922 nan 8.150 nan 0.000 0.516 118 F N 2.415 122.289 119.950 -0.127 0.000 2.378 118 F HA 0.489 5.020 4.527 0.006 0.000 0.290 118 F C 0.593 176.499 175.800 0.176 0.000 1.282 118 F CA 0.035 58.079 58.000 0.073 0.000 1.278 118 F CB 0.429 39.475 39.000 0.077 0.000 1.364 118 F HN 0.732 nan 8.300 nan 0.000 0.514 124 S N 2.666 118.350 115.700 -0.026 0.000 2.549 124 S HA 0.180 4.653 4.470 0.005 0.000 0.279 124 S C 1.219 175.809 174.600 -0.018 0.000 1.321 124 S CA 0.155 58.344 58.200 -0.018 0.000 1.054 124 S CB 0.845 64.029 63.200 -0.027 0.000 0.899 124 S HN 0.236 nan 8.310 nan 0.000 0.497 125 E N 3.092 123.288 120.200 -0.007 0.000 2.401 125 E HA -0.118 4.235 4.350 0.005 0.000 0.199 125 E C 0.936 177.529 176.600 -0.012 0.000 1.023 125 E CA 0.801 57.199 56.400 -0.005 0.000 0.859 125 E CB -0.070 29.633 29.700 0.005 0.000 0.780 125 E HN 0.665 nan 8.360 nan 0.000 0.523 126 D N 0.598 120.987 120.400 -0.017 0.000 2.091 126 D HA -0.063 4.580 4.640 0.005 0.000 0.199 126 D C 1.073 177.355 176.300 -0.030 0.000 0.980 126 D CA 0.875 54.863 54.000 -0.021 0.000 0.831 126 D CB -0.009 40.777 40.800 -0.023 0.000 0.987 126 D HN -0.038 nan 8.370 nan 0.000 0.460 130 Q N 1.558 121.345 119.800 -0.022 0.000 2.030 130 Q HA -0.110 4.233 4.340 0.005 0.000 0.204 130 Q C 1.769 177.757 176.000 -0.019 0.000 0.986 130 Q CA 2.457 58.246 55.803 -0.023 0.000 0.843 130 Q CB -0.144 28.572 28.738 -0.037 0.000 0.904 130 Q HN 0.269 nan 8.270 nan 0.000 0.420 131 V N 1.233 121.129 119.914 -0.029 0.000 2.295 131 V HA -0.239 3.884 4.120 0.005 0.000 0.246 131 V C 2.503 178.597 176.094 0.001 0.000 1.049 131 V CA 2.121 64.409 62.300 -0.020 0.000 1.024 131 V CB -0.547 31.253 31.823 -0.039 0.000 0.648 131 V HN 0.237 nan 8.190 nan 0.000 0.447 132 K N 0.157 120.554 120.400 -0.005 0.000 2.001 132 K HA -0.062 4.261 4.320 0.005 0.000 0.208 132 K C 1.975 178.577 176.600 0.003 0.000 1.048 132 K CA 1.491 57.778 56.287 -0.000 0.000 0.932 132 K CB -0.589 31.906 32.500 -0.008 0.000 0.715 132 K HN 0.340 nan 8.250 nan 0.000 0.437 133 L N 0.640 121.863 121.223 -0.001 0.000 2.042 133 L HA -0.213 4.130 4.340 0.005 0.000 0.210 133 L C 2.547 179.420 176.870 0.005 0.000 1.076 133 L CA 1.334 56.174 54.840 0.001 0.000 0.749 133 L CB -0.413 41.644 42.059 -0.003 0.000 0.893 133 L HN 0.186 nan 8.230 nan 0.000 0.432 134 K N 0.408 120.813 120.400 0.009 0.000 2.148 134 K HA -0.125 4.197 4.320 0.005 0.000 0.204 134 K C 2.053 178.665 176.600 0.021 0.000 1.050 134 K CA 1.280 57.576 56.287 0.015 0.000 0.942 134 K CB -0.156 32.362 32.500 0.030 0.000 0.724 134 K HN 0.300 nan 8.250 nan 0.000 0.446 135 L N 0.467 121.709 121.223 0.033 0.000 2.044 135 L HA -0.132 4.211 4.340 0.005 0.000 0.205 135 L C 2.605 179.492 176.870 0.028 0.000 1.075 135 L CA 1.230 56.096 54.840 0.044 0.000 0.747 135 L CB -0.349 41.739 42.059 0.048 0.000 0.903 135 L HN 0.123 nan 8.230 nan 0.000 0.435 136 K N 0.472 120.884 120.400 0.020 0.000 2.280 136 K HA -0.179 4.144 4.320 0.005 0.000 0.202 136 K C 1.506 178.118 176.600 0.021 0.000 1.047 136 K CA 1.204 57.501 56.287 0.017 0.000 0.942 136 K CB 0.128 32.634 32.500 0.010 0.000 0.739 136 K HN 0.333 nan 8.250 nan 0.000 0.457 137 E N -0.081 120.129 120.200 0.016 0.000 2.489 137 E HA 0.001 4.354 4.350 0.005 0.000 0.193 137 E C 0.870 177.483 176.600 0.021 0.000 1.057 137 E CA 0.083 56.493 56.400 0.017 0.000 0.866 137 E CB 0.330 30.032 29.700 0.002 0.000 0.916 137 E HN 0.318 nan 8.360 nan 0.000 0.500 138 L N -0.004 121.225 121.223 0.009 0.000 2.766 138 L HA 0.123 4.466 4.340 0.005 0.000 0.242 138 L C 1.618 178.485 176.870 -0.005 0.000 1.136 138 L CA 0.115 54.944 54.840 -0.019 0.000 0.933 138 L CB 0.257 42.299 42.059 -0.029 0.000 1.241 138 L HN 0.058 nan 8.230 nan 0.000 0.522 139 E N -0.045 120.171 120.200 0.025 0.000 2.204 139 E HA -0.260 4.093 4.350 0.005 0.000 0.194 139 E C 1.779 178.395 176.600 0.027 0.000 0.989 139 E CA 1.210 57.625 56.400 0.025 0.000 0.824 139 E CB -0.006 29.714 29.700 0.034 0.000 0.756 139 E HN 0.516 nan 8.360 nan 0.000 0.477 140 H N 0.998 120.062 119.070 -0.010 0.000 2.270 140 H HA -0.091 4.468 4.556 0.005 0.000 0.299 140 H C 0.361 175.685 175.328 -0.007 0.000 1.077 140 H CA 0.697 56.739 56.048 -0.010 0.000 1.294 140 H CB -0.476 29.276 29.762 -0.018 0.000 1.371 140 H HN -0.082 nan 8.280 nan 0.000 0.491 141 L N 2.921 123.702 121.223 -0.737 0.000 2.653 141 L HA -0.090 4.253 4.340 0.005 0.000 0.288 141 L C 0.704 177.386 176.870 -0.314 0.000 1.243 141 L CA 0.964 55.425 54.840 -0.632 0.000 0.906 141 L CB -0.361 41.528 42.059 -0.283 0.000 1.154 141 L HN 0.703 nan 8.230 nan 0.000 0.498 142 N N 1.930 120.482 118.700 -0.247 0.000 2.255 142 N HA 0.004 4.747 4.740 0.005 0.000 0.253 142 N C 0.741 176.218 175.510 -0.055 0.000 1.313 142 N CA 0.074 53.059 53.050 -0.109 0.000 0.912 142 N CB 0.019 38.464 38.487 -0.069 0.000 1.145 142 N HN 0.550 nan 8.380 nan 0.000 0.511 143 N N -1.114 117.572 118.700 -0.023 0.000 2.104 143 N HA -0.144 4.599 4.740 0.005 0.000 0.190 143 N C 0.945 176.461 175.510 0.010 0.000 1.024 143 N CA 0.797 53.847 53.050 -0.001 0.000 0.853 143 N CB -0.099 38.389 38.487 0.001 0.000 1.008 143 N HN 0.461 nan 8.380 nan 0.000 0.424 144 N N 0.759 119.459 118.700 -0.001 0.000 2.250 144 N HA -0.091 4.652 4.740 0.005 0.000 0.181 144 N C 1.497 177.041 175.510 0.056 0.000 1.017 144 N CA 0.664 53.728 53.050 0.023 0.000 0.866 144 N CB 0.033 38.517 38.487 -0.003 0.000 0.985 144 N HN 0.240 nan 8.380 nan 0.000 0.429 145 K N 0.888 121.296 120.400 0.013 0.000 2.097 145 K HA -0.098 4.225 4.320 0.005 0.000 0.206 145 K C 1.968 178.593 176.600 0.041 0.000 1.049 145 K CA 0.701 56.992 56.287 0.005 0.000 0.933 145 K CB -0.065 32.405 32.500 -0.051 0.000 0.717 145 K HN 0.002 nan 8.250 nan 0.000 0.442 146 L N 0.374 121.626 121.223 0.049 0.000 2.201 146 L HA -0.125 4.218 4.340 0.005 0.000 0.212 146 L C 2.081 179.061 176.870 0.184 0.000 1.105 146 L CA 1.776 56.685 54.840 0.115 0.000 0.775 146 L CB -0.459 41.651 42.059 0.084 0.000 0.913 146 L HN 0.252 nan 8.230 nan 0.000 0.440 147 H N -0.557 118.533 119.070 0.033 0.000 2.363 147 H HA -0.064 4.495 4.556 0.006 0.000 0.301 147 H C 2.017 177.333 175.328 -0.021 0.000 1.074 147 H CA 1.693 57.742 56.048 0.002 0.000 1.354 147 H CB 0.236 29.977 29.762 -0.035 0.000 1.397 147 H HN 0.328 nan 8.280 nan 0.000 0.516 148 E N -0.049 120.157 120.200 0.010 0.000 2.058 148 E HA -0.244 4.109 4.350 0.005 0.000 0.194 148 E C 2.068 178.594 176.600 -0.124 0.000 0.997 148 E CA 1.233 57.587 56.400 -0.076 0.000 0.801 148 E CB -0.931 28.761 29.700 -0.014 0.000 0.746 148 E HN 0.579 nan 8.360 nan 0.000 0.450 149 Y N 1.702 121.902 120.300 -0.168 0.000 2.151 149 Y HA -0.209 4.345 4.550 0.007 0.000 0.284 149 Y C 2.267 177.969 175.900 -0.330 0.000 1.166 149 Y CA 1.277 59.242 58.100 -0.225 0.000 1.163 149 Y CB -0.460 37.947 38.460 -0.088 0.000 0.974 149 Y HN 0.006 nan 8.280 nan 0.000 0.511 150 L N -0.300 120.744 121.223 -0.297 0.000 2.017 150 L HA -0.172 4.171 4.340 0.005 0.000 0.208 150 L C 2.494 179.111 176.870 -0.422 0.000 1.073 150 L CA 1.807 56.450 54.840 -0.329 0.000 0.745 150 L CB -1.177 40.803 42.059 -0.132 0.000 0.894 150 L HN 0.403 nan 8.230 nan 0.000 0.432 151 A N 0.286 122.849 122.820 -0.428 0.000 1.903 151 A HA -0.320 4.003 4.320 0.005 0.000 0.219 151 A C 2.460 179.823 177.584 -0.369 0.000 1.191 151 A CA 2.579 54.393 52.037 -0.372 0.000 0.638 151 A CB -1.059 17.737 19.000 -0.341 0.000 0.823 151 A HN 0.714 nan 8.150 nan 0.000 0.451 152 S N -1.035 114.368 115.700 -0.495 0.000 2.402 152 S HA -0.183 4.290 4.470 0.005 0.000 0.233 152 S C 1.564 175.841 174.600 -0.539 0.000 1.030 152 S CA 1.828 59.704 58.200 -0.540 0.000 1.003 152 S CB -0.643 62.121 63.200 -0.726 0.000 0.813 152 S HN 0.398 nan 8.310 nan 0.000 0.477 153 F N 1.705 121.413 119.950 -0.402 0.000 2.204 153 F HA 0.408 4.937 4.527 0.004 0.000 0.276 153 F C 1.132 176.691 175.800 -0.401 0.000 1.085 153 F CA -0.184 57.497 58.000 -0.531 0.000 1.160 153 F CB -0.825 37.581 39.000 -0.991 0.000 1.091 153 F HN 0.178 nan 8.300 nan 0.000 0.522 154 D N 0.576 120.895 120.400 -0.136 0.000 2.467 154 D HA 0.146 4.789 4.640 0.005 0.000 0.220 154 D C 0.944 177.168 176.300 -0.126 0.000 1.103 154 D CA 0.009 53.939 54.000 -0.117 0.000 0.886 154 D CB 1.243 41.993 40.800 -0.083 0.000 1.025 154 D HN -0.111 nan 8.370 nan 0.000 0.514 155 K N 2.657 122.988 120.400 -0.116 0.000 2.057 155 K HA -0.138 4.185 4.320 0.005 0.000 0.206 155 K C 1.614 178.164 176.600 -0.084 0.000 1.050 155 K CA 1.346 57.566 56.287 -0.113 0.000 0.935 155 K CB 0.029 32.473 32.500 -0.093 0.000 0.715 155 K HN 0.473 nan 8.250 nan 0.000 0.439 156 E N -0.593 119.568 120.200 -0.065 0.000 2.085 156 E HA -0.173 4.180 4.350 0.005 0.000 0.194 156 E C 1.741 178.319 176.600 -0.037 0.000 0.994 156 E CA 1.597 57.969 56.400 -0.047 0.000 0.801 156 E CB -0.103 29.570 29.700 -0.045 0.000 0.743 156 E HN 0.219 nan 8.360 nan 0.000 0.453 157 S N -0.262 115.413 115.700 -0.043 0.000 2.338 157 S HA -0.097 4.376 4.470 0.005 0.000 0.218 157 S C 1.981 176.580 174.600 -0.003 0.000 1.032 157 S CA 0.973 59.161 58.200 -0.021 0.000 0.999 157 S CB -0.312 62.875 63.200 -0.021 0.000 0.905 157 S HN 0.504 nan 8.310 nan 0.000 0.439 158 A N 1.356 124.138 122.820 -0.064 0.000 2.076 158 A HA -0.139 4.184 4.320 0.005 0.000 0.220 158 A C 1.927 179.527 177.584 0.027 0.000 1.160 158 A CA 1.650 53.621 52.037 -0.109 0.000 0.653 158 A CB -0.465 18.257 19.000 -0.463 0.000 0.801 158 A HN 0.498 nan 8.150 nan 0.000 0.455 159 K N 0.469 120.866 120.400 -0.005 0.000 1.973 159 K HA -0.249 4.074 4.320 0.005 0.000 0.212 159 K C 1.702 178.336 176.600 0.058 0.000 1.047 159 K CA 2.146 58.445 56.287 0.021 0.000 0.937 159 K CB -0.298 32.197 32.500 -0.008 0.000 0.721 159 K HN 0.666 nan 8.250 nan 0.000 0.440 160 D N 0.020 120.449 120.400 0.048 0.000 2.162 160 D HA -0.066 4.576 4.640 0.005 0.000 0.203 160 D C 0.692 177.043 176.300 0.085 0.000 0.967 160 D CA 0.429 54.462 54.000 0.056 0.000 0.840 160 D CB -0.201 40.622 40.800 0.037 0.000 0.972 160 D HN 0.154 nan 8.370 nan 0.000 0.482 161 I N 2.070 122.703 120.570 0.105 0.000 2.664 161 I HA -0.074 4.098 4.170 0.005 0.000 0.284 161 I C 0.725 176.912 176.117 0.118 0.000 1.154 161 I CA -0.013 61.361 61.300 0.124 0.000 1.402 161 I CB 0.036 38.116 38.000 0.134 0.000 1.395 161 I HN 0.313 nan 8.210 nan 0.000 0.545 162 H N 10.499 129.553 119.070 -0.027 0.000 2.848 162 H HA 0.091 4.650 4.556 0.005 0.000 0.341 162 H C -1.594 173.583 175.328 -0.252 0.000 1.060 162 H CA -1.608 54.361 56.048 -0.131 0.000 1.444 162 H CB 1.526 31.241 29.762 -0.079 0.000 1.446 162 H HN 0.396 nan 8.280 nan 0.000 0.583 163 P HA -0.122 nan 4.420 nan 0.000 0.226 163 P C 0.298 177.557 177.300 -0.069 0.000 1.146 163 P CA 1.203 63.967 63.100 -0.559 0.000 0.773 163 P CB 0.161 31.408 31.700 -0.756 0.000 0.772 164 N N -0.797 118.049 118.700 0.243 0.000 2.336 164 N HA -0.016 4.727 4.740 0.005 0.000 0.189 164 N C 0.719 176.281 175.510 0.086 0.000 1.113 164 N CA -0.178 52.968 53.050 0.161 0.000 0.858 164 N CB -0.152 38.424 38.487 0.149 0.000 0.970 164 N HN -0.034 nan 8.380 nan 0.000 0.471 165 N N 1.837 120.595 118.700 0.095 0.000 3.271 165 N HA 0.102 4.845 4.740 0.005 0.000 0.303 165 N C 0.882 176.431 175.510 0.065 0.000 1.415 165 N CA -0.130 52.958 53.050 0.062 0.000 1.159 165 N CB 0.003 38.530 38.487 0.067 0.000 1.432 165 N HN 0.103 nan 8.380 nan 0.000 0.521 166 R N 0.503 121.038 120.500 0.057 0.000 2.140 166 R HA -0.201 4.142 4.340 0.005 0.000 0.250 166 R C 1.475 177.815 176.300 0.068 0.000 1.150 166 R CA 1.351 57.489 56.100 0.063 0.000 0.966 166 R CB 0.210 30.538 30.300 0.047 0.000 0.869 166 R HN 0.239 nan 8.270 nan 0.000 0.445 167 K N 0.528 120.962 120.400 0.057 0.000 1.977 167 K HA -0.191 4.132 4.320 0.005 0.000 0.218 167 K C 2.074 178.716 176.600 0.071 0.000 1.051 167 K CA 1.696 58.018 56.287 0.058 0.000 0.953 167 K CB -0.390 32.138 32.500 0.047 0.000 0.727 167 K HN 0.257 nan 8.250 nan 0.000 0.445 168 R N 0.350 120.892 120.500 0.070 0.000 2.127 168 R HA -0.113 4.230 4.340 0.005 0.000 0.238 168 R C 2.268 178.622 176.300 0.091 0.000 1.134 168 R CA 1.152 57.298 56.100 0.075 0.000 0.975 168 R CB -0.263 30.078 30.300 0.069 0.000 0.865 168 R HN 0.045 nan 8.270 nan 0.000 0.447 169 V N 1.191 121.169 119.914 0.106 0.000 2.358 169 V HA -0.219 3.904 4.120 0.005 0.000 0.246 169 V C 2.297 178.472 176.094 0.134 0.000 1.047 169 V CA 1.509 63.889 62.300 0.132 0.000 1.035 169 V CB -0.357 31.566 31.823 0.166 0.000 0.658 169 V HN 0.285 nan 8.190 nan 0.000 0.452 170 L N -0.763 120.534 121.223 0.122 0.000 2.056 170 L HA -0.137 4.206 4.340 0.005 0.000 0.207 170 L C 2.836 179.786 176.870 0.132 0.000 1.078 170 L CA 1.428 56.345 54.840 0.130 0.000 0.749 170 L CB -0.606 41.513 42.059 0.100 0.000 0.901 170 L HN 0.196 nan 8.230 nan 0.000 0.433 171 R N 0.006 120.574 120.500 0.113 0.000 2.117 171 R HA -0.217 4.126 4.340 0.005 0.000 0.243 171 R C 2.203 178.590 176.300 0.145 0.000 1.143 171 R CA 1.725 57.896 56.100 0.117 0.000 0.968 171 R CB -0.382 29.976 30.300 0.095 0.000 0.863 171 R HN 0.409 nan 8.270 nan 0.000 0.444 172 A N 0.762 123.660 122.820 0.131 0.000 1.854 172 A HA -0.099 4.224 4.320 0.005 0.000 0.214 172 A C 2.216 179.931 177.584 0.217 0.000 1.192 172 A CA 1.036 53.159 52.037 0.144 0.000 0.611 172 A CB -0.451 18.604 19.000 0.092 0.000 0.832 172 A HN 0.233 nan 8.150 nan 0.000 0.442 173 I N -0.348 120.347 120.570 0.209 0.000 2.286 173 I HA -0.269 3.904 4.170 0.005 0.000 0.248 173 I C 2.557 178.823 176.117 0.249 0.000 1.115 173 I CA 1.784 63.248 61.300 0.273 0.000 1.392 173 I CB -0.299 37.894 38.000 0.322 0.000 1.065 173 I HN 0.559 nan 8.210 nan 0.000 0.418 174 E N 0.633 120.950 120.200 0.196 0.000 2.051 174 E HA -0.296 4.057 4.350 0.005 0.000 0.192 174 E C 2.300 178.971 176.600 0.118 0.000 0.991 174 E CA 1.457 57.940 56.400 0.138 0.000 0.799 174 E CB -0.225 29.547 29.700 0.120 0.000 0.748 174 E HN 0.507 nan 8.360 nan 0.000 0.449 175 Y N 0.157 120.487 120.300 0.049 0.000 2.128 175 Y HA -0.320 4.231 4.550 0.001 0.000 0.284 175 Y C 2.165 178.072 175.900 0.011 0.000 1.154 175 Y CA 2.207 60.320 58.100 0.022 0.000 1.149 175 Y CB -0.704 37.776 38.460 0.033 0.000 0.976 175 Y HN 0.224 nan 8.280 nan 0.000 0.505 176 Y N 0.172 120.452 120.300 -0.034 0.000 2.049 176 Y HA -0.285 4.266 4.550 0.002 0.000 0.277 176 Y C 2.301 178.028 175.900 -0.288 0.000 1.143 176 Y CA 1.809 59.790 58.100 -0.199 0.000 1.115 176 Y CB -1.010 37.329 38.460 -0.202 0.000 0.975 176 Y HN 0.163 nan 8.280 nan 0.000 0.487 177 L N 0.806 121.787 121.223 -0.403 0.000 2.137 177 L HA -0.266 4.077 4.340 0.005 0.000 0.213 177 L C 2.146 178.792 176.870 -0.374 0.000 1.085 177 L CA 1.941 56.519 54.840 -0.435 0.000 0.760 177 L CB -1.157 40.830 42.059 -0.120 0.000 0.893 177 L HN 0.397 nan 8.230 nan 0.000 0.434 178 K N -1.707 118.502 120.400 -0.318 0.000 2.020 178 K HA -0.068 4.254 4.320 0.005 0.000 0.206 178 K C 1.906 178.300 176.600 -0.343 0.000 1.038 178 K CA 1.406 57.526 56.287 -0.278 0.000 0.947 178 K CB -0.358 32.009 32.500 -0.221 0.000 0.744 178 K HN 0.105 nan 8.250 nan 0.000 0.442 179 T N 0.101 114.372 114.554 -0.471 0.000 3.088 179 T HA -0.031 4.322 4.350 0.005 0.000 0.259 179 T C 0.654 175.125 174.700 -0.381 0.000 1.122 179 T CA 0.571 62.406 62.100 -0.440 0.000 1.095 179 T CB -0.013 68.481 68.868 -0.624 0.000 0.930 179 T HN 0.108 nan 8.240 nan 0.000 0.508 180 K N 0.704 120.803 120.400 -0.501 0.000 3.349 180 K HA -0.151 4.172 4.320 0.005 0.000 0.310 180 K C -0.015 176.474 176.600 -0.185 0.000 1.267 180 K CA 1.303 57.259 56.287 -0.552 0.000 0.920 180 K CB -1.324 30.951 32.500 -0.375 0.000 1.240 180 K HN 0.781 nan 8.250 nan 0.000 0.453 181 K N -0.508 119.845 120.400 -0.078 0.000 2.378 181 K HA 0.526 4.849 4.320 0.005 0.000 0.244 181 K C 0.392 177.135 176.600 0.238 0.000 1.039 181 K CA -1.147 55.193 56.287 0.087 0.000 0.863 181 K CB 0.820 33.330 32.500 0.017 0.000 1.326 181 K HN -0.023 nan 8.250 nan 0.000 0.460 182 L N 1.547 122.878 121.223 0.180 0.000 2.706 182 L HA -0.080 4.263 4.340 0.005 0.000 0.282 182 L C 1.211 178.230 176.870 0.247 0.000 1.219 182 L CA -0.470 54.460 54.840 0.149 0.000 0.935 182 L CB -0.228 41.864 42.059 0.055 0.000 1.204 182 L HN 0.607 nan 8.230 nan 0.000 0.491 183 L N 3.680 125.003 121.223 0.167 0.000 2.221 183 L HA -0.052 4.291 4.340 0.005 0.000 0.202 183 L C 2.453 179.206 176.870 -0.194 0.000 1.074 183 L CA 1.941 56.719 54.840 -0.104 0.000 0.795 183 L CB -0.330 41.720 42.059 -0.014 0.000 0.960 183 L HN 0.953 nan 8.230 nan 0.000 0.458 184 S N -1.086 114.560 115.700 -0.090 0.000 2.500 184 S HA -0.092 4.381 4.470 0.005 0.000 0.239 184 S C 1.878 176.421 174.600 -0.094 0.000 0.989 184 S CA 1.133 59.281 58.200 -0.087 0.000 0.951 184 S CB -0.356 62.810 63.200 -0.055 0.000 0.759 184 S HN 0.438 nan 8.310 nan 0.000 0.523 185 S N 1.498 117.145 115.700 -0.087 0.000 2.395 185 S HA 0.105 4.578 4.470 0.005 0.000 0.225 185 S C 1.919 176.435 174.600 -0.139 0.000 1.027 185 S CA 0.439 58.586 58.200 -0.088 0.000 0.965 185 S CB -0.271 62.899 63.200 -0.050 0.000 0.812 185 S HN 0.572 nan 8.310 nan 0.000 0.482 186 R N 1.531 121.923 120.500 -0.179 0.000 2.096 186 R HA -0.056 4.287 4.340 0.005 0.000 0.235 186 R C 2.318 178.476 176.300 -0.237 0.000 1.127 186 R CA 1.363 57.320 56.100 -0.238 0.000 0.968 186 R CB -0.154 29.963 30.300 -0.304 0.000 0.861 186 R HN 0.262 nan 8.270 nan 0.000 0.440 187 K N 0.509 120.791 120.400 -0.197 0.000 2.009 187 K HA -0.188 4.135 4.320 0.005 0.000 0.210 187 K C 2.012 178.547 176.600 -0.109 0.000 1.049 187 K CA 1.430 57.635 56.287 -0.137 0.000 0.929 187 K CB 0.023 32.462 32.500 -0.102 0.000 0.714 187 K HN -0.060 nan 8.250 nan 0.000 0.440 188 K N 0.607 120.946 120.400 -0.100 0.000 1.978 188 K HA -0.146 4.177 4.320 0.005 0.000 0.214 188 K C 2.233 178.798 176.600 -0.059 0.000 1.049 188 K CA 1.770 58.016 56.287 -0.069 0.000 0.939 188 K CB -0.828 31.627 32.500 -0.076 0.000 0.721 188 K HN 0.292 nan 8.250 nan 0.000 0.441 189 V N -0.365 119.472 119.914 -0.127 0.000 2.392 189 V HA -0.272 3.851 4.120 0.005 0.000 0.249 189 V C 2.179 178.154 176.094 -0.199 0.000 1.059 189 V CA 1.757 63.964 62.300 -0.155 0.000 1.051 189 V CB -0.848 30.775 31.823 -0.333 0.000 0.658 189 V HN 0.287 nan 8.190 nan 0.000 0.455 190 Q N -0.108 119.495 119.800 -0.328 0.000 2.230 190 Q HA -0.187 4.156 4.340 0.005 0.000 0.202 190 Q C 2.424 178.340 176.000 -0.139 0.000 0.963 190 Q CA 1.633 57.128 55.803 -0.513 0.000 0.866 190 Q CB -0.175 28.141 28.738 -0.703 0.000 0.931 190 Q HN 0.828 nan 8.270 nan 0.000 0.452 191 Q N -0.384 119.402 119.800 -0.024 0.000 2.297 191 Q HA -0.137 4.206 4.340 0.005 0.000 0.204 191 Q C 1.302 177.408 176.000 0.177 0.000 0.962 191 Q CA 0.810 56.666 55.803 0.088 0.000 0.879 191 Q CB 0.185 28.961 28.738 0.064 0.000 0.947 191 Q HN 0.333 nan 8.270 nan 0.000 0.462 192 F N -0.331 119.616 119.950 -0.005 0.000 2.678 192 F HA 0.173 4.698 4.527 -0.004 0.000 0.291 192 F C 1.260 177.088 175.800 0.048 0.000 1.123 192 F CA 0.866 58.874 58.000 0.013 0.000 1.395 192 F CB 0.452 39.445 39.000 -0.012 0.000 1.121 192 F HN -0.099 nan 8.300 nan 0.000 0.592 193 T N 0.970 115.508 114.554 -0.026 0.000 3.163 193 T HA 0.051 4.404 4.350 0.005 0.000 0.252 193 T C 0.265 175.042 174.700 0.128 0.000 1.056 193 T CA -0.289 61.788 62.100 -0.039 0.000 0.947 193 T CB -0.769 68.193 68.868 0.157 0.000 1.016 193 T HN 0.422 nan 8.240 nan 0.000 0.554 194 E N 1.740 122.043 120.200 0.172 0.000 2.316 194 E HA 0.216 4.569 4.350 0.005 0.000 0.275 194 E C 0.145 176.739 176.600 -0.011 0.000 1.029 194 E CA -0.588 55.958 56.400 0.243 0.000 0.871 194 E CB 0.633 30.514 29.700 0.301 0.000 1.022 194 E HN -0.041 nan 8.360 nan 0.000 0.418 195 N N 1.738 120.361 118.700 -0.128 0.000 2.415 195 N HA 0.028 4.771 4.740 0.005 0.000 0.176 195 N C -0.684 174.406 175.510 -0.701 0.000 1.042 195 N CA 0.657 53.415 53.050 -0.487 0.000 0.902 195 N CB 0.006 38.052 38.487 -0.735 0.000 0.986 195 N HN 0.499 nan 8.380 nan 0.000 0.447 196 Y N -0.475 119.809 120.300 -0.028 0.000 2.609 196 Y HA 0.243 4.797 4.550 0.006 0.000 0.342 196 Y C -0.161 175.738 175.900 -0.002 0.000 1.058 196 Y CA -1.547 56.535 58.100 -0.030 0.000 1.055 196 Y CB 0.891 39.302 38.460 -0.081 0.000 1.292 196 Y HN -0.259 nan 8.280 nan 0.000 0.476 197 D N 1.744 122.261 120.400 0.195 0.000 2.688 197 D HA 0.055 4.698 4.640 0.005 0.000 0.228 197 D C -0.048 176.305 176.300 0.089 0.000 1.116 197 D CA -0.116 53.986 54.000 0.169 0.000 1.023 197 D CB -0.468 40.480 40.800 0.246 0.000 1.100 197 D HN 0.576 nan 8.370 nan 0.000 0.487 198 T N -0.261 114.320 114.554 0.045 0.000 2.930 198 T HA 0.162 4.515 4.350 0.005 0.000 0.306 198 T C 0.235 174.891 174.700 -0.073 0.000 1.045 198 T CA -0.803 61.252 62.100 -0.075 0.000 1.134 198 T CB 1.143 69.990 68.868 -0.035 0.000 0.961 198 T HN 0.148 nan 8.240 nan 0.000 0.545 199 L N 4.305 125.416 121.223 -0.187 0.000 2.581 199 L HA 0.479 4.822 4.340 0.005 0.000 0.241 199 L C -0.711 176.071 176.870 -0.147 0.000 1.265 199 L CA -1.081 53.684 54.840 -0.124 0.000 0.954 199 L CB 0.170 42.148 42.059 -0.136 0.000 1.269 199 L HN 0.774 nan 8.230 nan 0.000 0.475 200 L N 4.728 125.890 121.223 -0.102 0.000 2.456 200 L HA 0.439 4.782 4.340 0.005 0.000 0.277 200 L C -0.225 176.538 176.870 -0.178 0.000 1.124 200 L CA 0.248 55.010 54.840 -0.131 0.000 0.880 200 L CB 0.298 42.317 42.059 -0.067 0.000 1.192 200 L HN 0.581 nan 8.230 nan 0.000 0.463 201 I N 2.534 122.967 120.570 -0.229 0.000 2.569 201 I HA 0.978 5.151 4.170 0.005 0.000 0.296 201 I C -0.054 175.844 176.117 -0.367 0.000 1.028 201 I CA -0.253 60.900 61.300 -0.244 0.000 1.082 201 I CB 2.078 39.986 38.000 -0.153 0.000 1.264 201 I HN 0.537 nan 8.210 nan 0.000 0.429 202 G N 6.005 114.520 108.800 -0.476 0.000 2.571 202 G HA2 0.701 4.664 3.960 0.005 0.000 0.304 202 G HA3 0.701 4.664 3.960 0.005 0.000 0.304 202 G C -1.112 173.809 174.900 0.034 0.000 1.314 202 G CA -0.887 43.927 45.100 -0.477 0.000 0.975 202 G HN 0.713 nan 8.290 nan 0.000 0.485 203 I N 1.517 122.178 120.570 0.152 0.000 2.304 203 I HA 0.317 4.490 4.170 0.005 0.000 0.291 203 I C 0.465 176.780 176.117 0.329 0.000 1.018 203 I CA -0.355 61.078 61.300 0.221 0.000 1.260 203 I CB 1.514 39.584 38.000 0.117 0.000 1.390 203 I HN 0.507 nan 8.210 nan 0.000 0.475 207 R N 0.558 120.952 120.500 -0.176 0.000 2.127 207 R HA -0.127 4.216 4.340 0.005 0.000 0.238 207 R C 1.350 177.447 176.300 -0.338 0.000 1.134 207 R CA 2.215 58.107 56.100 -0.347 0.000 0.975 207 R CB -0.451 29.572 30.300 -0.461 0.000 0.865 207 R HN 0.822 nan 8.270 nan 0.000 0.447 208 E N -0.888 119.205 120.200 -0.178 0.000 2.007 208 E HA -0.136 4.217 4.350 0.005 0.000 0.194 208 E C 1.981 178.574 176.600 -0.011 0.000 0.999 208 E CA 2.217 58.566 56.400 -0.084 0.000 0.811 208 E CB -0.450 29.222 29.700 -0.048 0.000 0.762 208 E HN 0.226 nan 8.360 nan 0.000 0.450 209 T N 1.474 116.024 114.554 -0.007 0.000 2.746 209 T HA -0.155 4.198 4.350 0.005 0.000 0.267 209 T C 1.804 176.542 174.700 0.063 0.000 1.039 209 T CA 1.114 63.230 62.100 0.027 0.000 1.142 209 T CB -0.367 68.512 68.868 0.019 0.000 0.866 209 T HN 0.023 nan 8.240 nan 0.000 0.444 210 L N 0.514 121.773 121.223 0.060 0.000 1.956 210 L HA -0.135 4.208 4.340 0.005 0.000 0.216 210 L C 2.149 179.173 176.870 0.257 0.000 1.073 210 L CA 1.814 56.735 54.840 0.135 0.000 0.762 210 L CB -1.017 41.116 42.059 0.123 0.000 0.889 210 L HN 0.394 nan 8.230 nan 0.000 0.433 211 Y N -1.599 118.718 120.300 0.029 0.000 2.207 211 Y HA -0.299 4.253 4.550 0.004 0.000 0.287 211 Y C 2.460 178.374 175.900 0.023 0.000 1.156 211 Y CA 0.680 58.797 58.100 0.029 0.000 1.182 211 Y CB -0.096 38.379 38.460 0.025 0.000 0.979 211 Y HN 0.340 nan 8.280 nan 0.000 0.521 212 L N 0.615 121.948 121.223 0.183 0.000 2.056 212 L HA -0.163 4.180 4.340 0.005 0.000 0.207 212 L C 2.269 179.181 176.870 0.070 0.000 1.078 212 L CA 1.567 56.467 54.840 0.100 0.000 0.749 212 L CB -0.475 41.627 42.059 0.072 0.000 0.901 212 L HN 0.011 nan 8.230 nan 0.000 0.433 213 R N -0.541 120.004 120.500 0.075 0.000 2.075 213 R HA -0.099 4.244 4.340 0.005 0.000 0.232 213 R C 2.269 178.596 176.300 0.044 0.000 1.126 213 R CA 1.776 57.908 56.100 0.053 0.000 0.963 213 R CB -0.555 29.780 30.300 0.058 0.000 0.858 213 R HN 0.399 nan 8.270 nan 0.000 0.435 214 I N 1.540 122.147 120.570 0.062 0.000 2.142 214 I HA -0.299 3.874 4.170 0.005 0.000 0.240 214 I C 1.808 177.928 176.117 0.005 0.000 1.078 214 I CA 1.185 62.506 61.300 0.035 0.000 1.343 214 I CB -0.485 37.537 38.000 0.037 0.000 1.046 214 I HN 0.166 nan 8.210 nan 0.000 0.405 215 N N 1.103 119.806 118.700 0.006 0.000 2.137 215 N HA -0.252 4.491 4.740 0.005 0.000 0.190 215 N C 1.795 177.297 175.510 -0.013 0.000 1.017 215 N CA 1.410 54.455 53.050 -0.008 0.000 0.859 215 N CB -0.358 38.130 38.487 0.002 0.000 1.002 215 N HN 0.390 nan 8.380 nan 0.000 0.428 216 K N 1.115 121.513 120.400 -0.004 0.000 2.217 216 K HA 0.002 4.325 4.320 0.005 0.000 0.202 216 K C 2.055 178.634 176.600 -0.035 0.000 1.051 216 K CA 0.593 56.871 56.287 -0.016 0.000 0.952 216 K CB 0.178 32.675 32.500 -0.005 0.000 0.736 216 K HN 0.026 nan 8.250 nan 0.000 0.453 217 R N -0.088 120.394 120.500 -0.030 0.000 2.153 217 R HA -0.017 4.326 4.340 0.005 0.000 0.218 217 R C 1.600 177.861 176.300 -0.065 0.000 1.072 217 R CA 0.772 56.843 56.100 -0.047 0.000 0.990 217 R CB 0.175 30.460 30.300 -0.025 0.000 0.889 217 R HN 0.042 nan 8.270 nan 0.000 0.452 218 V N 1.334 121.216 119.914 -0.053 0.000 2.453 218 V HA -0.174 3.949 4.120 0.005 0.000 0.247 218 V C 1.497 177.551 176.094 -0.067 0.000 1.048 218 V CA 1.753 64.016 62.300 -0.061 0.000 1.049 218 V CB -0.319 31.474 31.823 -0.050 0.000 0.672 218 V HN 0.312 nan 8.190 nan 0.000 0.457 219 D N 0.261 120.624 120.400 -0.062 0.000 2.117 219 D HA -0.027 4.616 4.640 0.005 0.000 0.197 219 D C 1.163 177.407 176.300 -0.094 0.000 0.987 219 D CA 0.865 54.827 54.000 -0.063 0.000 0.829 219 D CB -0.140 40.630 40.800 -0.049 0.000 0.961 219 D HN 0.357 nan 8.370 nan 0.000 0.460 223 G N -1.004 107.788 108.800 -0.014 0.000 2.534 223 G HA2 -0.154 3.809 3.960 0.005 0.000 0.217 223 G HA3 -0.154 3.809 3.960 0.005 0.000 0.217 223 G C 1.103 176.102 174.900 0.166 0.000 1.128 223 G CA 0.644 45.765 45.100 0.034 0.000 0.784 223 G HN 0.519 nan 8.290 nan 0.000 0.542 224 H N -0.797 118.266 119.070 -0.012 0.000 2.551 224 H HA 0.284 4.843 4.556 0.005 0.000 0.271 224 H C 1.773 177.100 175.328 -0.002 0.000 0.984 224 H CA -0.050 55.994 56.048 -0.007 0.000 1.164 224 H CB 0.689 30.446 29.762 -0.009 0.000 1.437 224 H HN 0.420 nan 8.280 nan 0.000 0.550 225 G N 1.273 110.140 108.800 0.112 0.000 2.141 225 G HA2 -0.237 3.726 3.960 0.005 0.000 0.164 225 G HA3 -0.237 3.726 3.960 0.005 0.000 0.164 225 G C 0.819 175.745 174.900 0.043 0.000 1.009 225 G CA 0.335 45.475 45.100 0.067 0.000 0.677 225 G HN 0.284 nan 8.290 nan 0.000 0.508 226 L N 0.005 121.246 121.223 0.030 0.000 2.012 226 L HA 0.182 4.525 4.340 0.005 0.000 0.210 226 L C 2.299 179.131 176.870 -0.062 0.000 1.073 226 L CA 3.071 57.882 54.840 -0.048 0.000 0.748 226 L CB -0.725 41.280 42.059 -0.089 0.000 0.891 226 L HN 0.364 nan 8.230 nan 0.000 0.431 227 F N 0.579 120.453 119.950 -0.126 0.000 2.161 227 F HA -0.252 4.278 4.527 0.005 0.000 0.300 227 F C 2.442 178.158 175.800 -0.141 0.000 1.089 227 F CA 2.105 60.030 58.000 -0.125 0.000 1.282 227 F CB -0.545 38.397 39.000 -0.097 0.000 1.010 227 F HN 0.408 nan 8.300 nan 0.000 0.485 228 N N -0.181 118.566 118.700 0.078 0.000 2.223 228 N HA -0.243 4.500 4.740 0.005 0.000 0.185 228 N C 2.024 177.307 175.510 -0.378 0.000 1.016 228 N CA 1.093 54.068 53.050 -0.125 0.000 0.863 228 N CB -0.206 38.230 38.487 -0.084 0.000 0.983 228 N HN 0.508 nan 8.380 nan 0.000 0.429 229 E N 0.328 120.416 120.200 -0.188 0.000 2.028 229 E HA -0.153 4.199 4.350 0.005 0.000 0.191 229 E C 2.074 178.625 176.600 -0.081 0.000 0.988 229 E CA 1.493 57.840 56.400 -0.087 0.000 0.799 229 E CB 0.049 29.756 29.700 0.011 0.000 0.755 229 E HN 0.349 nan 8.360 nan 0.000 0.447 230 V N -0.735 119.085 119.914 -0.157 0.000 2.828 230 V HA -0.239 3.884 4.120 0.005 0.000 0.260 230 V C 1.867 177.849 176.094 -0.186 0.000 1.101 230 V CA 1.687 63.912 62.300 -0.126 0.000 1.123 230 V CB -0.551 31.108 31.823 -0.273 0.000 0.704 230 V HN 0.233 nan 8.190 nan 0.000 0.493 231 Q N -0.152 119.473 119.800 -0.291 0.000 2.083 231 Q HA -0.107 4.236 4.340 0.005 0.000 0.198 231 Q C 2.209 178.177 176.000 -0.054 0.000 0.969 231 Q CA 1.966 57.633 55.803 -0.227 0.000 0.838 231 Q CB -0.263 28.328 28.738 -0.245 0.000 0.900 231 Q HN 0.850 nan 8.270 nan 0.000 0.436 232 H N 0.095 119.166 119.070 0.001 0.000 2.389 232 H HA -0.083 4.476 4.556 0.005 0.000 0.299 232 H C 2.126 177.491 175.328 0.062 0.000 1.081 232 H CA 0.791 56.857 56.048 0.031 0.000 1.345 232 H CB 0.161 29.951 29.762 0.046 0.000 1.393 232 H HN 0.122 nan 8.280 nan 0.000 0.520 233 L N -0.266 121.080 121.223 0.206 0.000 2.005 233 L HA -0.148 4.195 4.340 0.005 0.000 0.207 233 L C 2.605 179.574 176.870 0.165 0.000 1.072 233 L CA 0.696 55.681 54.840 0.242 0.000 0.744 233 L CB -0.318 41.848 42.059 0.178 0.000 0.895 233 L HN 0.174 nan 8.230 nan 0.000 0.433 234 V N -0.188 119.767 119.914 0.069 0.000 2.594 234 V HA -0.264 3.859 4.120 0.005 0.000 0.253 234 V C 2.265 178.358 176.094 -0.002 0.000 1.069 234 V CA 1.849 64.161 62.300 0.020 0.000 1.082 234 V CB -0.146 31.659 31.823 -0.029 0.000 0.680 234 V HN 0.468 nan 8.190 nan 0.000 0.469 235 E N -0.705 119.502 120.200 0.011 0.000 2.107 235 E HA -0.189 4.164 4.350 0.005 0.000 0.191 235 E C 1.971 178.535 176.600 -0.059 0.000 0.982 235 E CA 0.897 57.294 56.400 -0.005 0.000 0.809 235 E CB -0.044 29.679 29.700 0.038 0.000 0.756 235 E HN 0.675 nan 8.360 nan 0.000 0.459 236 Q N -0.503 119.245 119.800 -0.086 0.000 2.431 236 Q HA 0.042 4.385 4.340 0.005 0.000 0.210 236 Q C 0.833 176.552 176.000 -0.467 0.000 0.958 236 Q CA 0.370 56.005 55.803 -0.281 0.000 0.957 236 Q CB 0.421 28.965 28.738 -0.325 0.000 1.007 236 Q HN 0.409 nan 8.270 nan 0.000 0.511 237 G N 0.229 108.886 108.800 -0.237 0.000 2.196 237 G HA2 -0.299 3.664 3.960 0.005 0.000 0.268 237 G HA3 -0.299 3.664 3.960 0.005 0.000 0.268 237 G C 0.315 175.131 174.900 -0.140 0.000 0.975 237 G CA 0.222 45.210 45.100 -0.187 0.000 0.648 237 G HN 0.452 nan 8.290 nan 0.000 0.538 238 F N 1.535 121.462 119.950 -0.039 0.000 2.773 238 F HA 0.211 4.741 4.527 0.005 0.000 0.299 238 F C 1.605 177.358 175.800 -0.079 0.000 1.204 238 F CA 0.383 58.344 58.000 -0.064 0.000 1.454 238 F CB -0.152 38.798 39.000 -0.082 0.000 1.117 238 F HN 0.492 nan 8.300 nan 0.000 0.590 239 E N -0.156 120.096 120.200 0.087 0.000 2.391 239 E HA 0.326 4.679 4.350 0.005 0.000 0.255 239 E C 1.298 177.911 176.600 0.023 0.000 1.187 239 E CA 0.594 57.014 56.400 0.033 0.000 0.941 239 E CB 0.659 30.364 29.700 0.009 0.000 1.010 239 E HN 0.163 nan 8.360 nan 0.000 0.458 240 A N 1.170 123.993 122.820 0.004 0.000 3.396 240 A HA -0.195 4.128 4.320 0.005 0.000 0.267 240 A C 0.352 177.935 177.584 -0.001 0.000 1.139 240 A CA 1.333 53.372 52.037 0.004 0.000 1.115 240 A CB -2.036 16.970 19.000 0.010 0.000 1.133 240 A HN 0.422 nan 8.150 nan 0.000 0.920 241 S N -0.553 115.138 115.700 -0.015 0.000 2.632 241 S HA 0.418 4.891 4.470 0.005 0.000 0.271 241 S C 1.092 175.639 174.600 -0.088 0.000 1.260 241 S CA 0.165 58.337 58.200 -0.047 0.000 1.010 241 S CB 1.492 64.644 63.200 -0.080 0.000 0.965 241 S HN 0.621 nan 8.310 nan 0.000 0.534 242 Q N 2.022 121.773 119.800 -0.082 0.000 2.061 242 Q HA -0.141 4.202 4.340 0.005 0.000 0.204 242 Q C 1.013 176.919 176.000 -0.156 0.000 0.984 242 Q CA 1.623 57.387 55.803 -0.066 0.000 0.846 242 Q CB -0.337 28.405 28.738 0.007 0.000 0.902 242 Q HN 0.797 nan 8.270 nan 0.000 0.421 246 A N 1.806 124.606 122.820 -0.033 0.000 2.407 246 A HA 0.446 4.769 4.320 0.005 0.000 0.248 246 A C 0.573 178.186 177.584 0.048 0.000 1.082 246 A CA -0.344 51.691 52.037 -0.004 0.000 0.785 246 A CB -0.074 18.898 19.000 -0.046 0.000 1.020 246 A HN 0.398 nan 8.150 nan 0.000 0.489 247 I N 1.323 121.883 120.570 -0.017 0.000 2.741 247 I HA 0.351 4.524 4.170 0.005 0.000 0.288 247 I C 0.943 177.037 176.117 -0.038 0.000 1.192 247 I CA 1.690 62.956 61.300 -0.057 0.000 1.426 247 I CB -0.034 37.910 38.000 -0.093 0.000 1.367 247 I HN 1.271 nan 8.210 nan 0.000 0.563 248 G N 4.920 113.664 108.800 -0.093 0.000 2.192 248 G HA2 -0.279 3.684 3.960 0.005 0.000 0.193 248 G HA3 -0.279 3.684 3.960 0.005 0.000 0.193 248 G C 0.015 174.661 174.900 -0.423 0.000 0.999 248 G CA 0.387 45.354 45.100 -0.220 0.000 0.659 248 G HN 0.743 nan 8.290 nan 0.000 0.503 249 Y N 0.119 120.342 120.300 -0.128 0.000 2.728 249 Y HA 0.162 4.715 4.550 0.005 0.000 0.267 249 Y C 2.377 178.202 175.900 -0.125 0.000 1.169 249 Y CA 0.734 58.757 58.100 -0.129 0.000 1.168 249 Y CB -0.238 38.148 38.460 -0.124 0.000 1.370 249 Y HN 0.242 nan 8.280 nan 0.000 0.482 250 K N 0.777 121.208 120.400 0.051 0.000 2.209 250 K HA -0.129 4.194 4.320 0.005 0.000 0.204 250 K C 0.857 177.420 176.600 -0.062 0.000 1.048 250 K CA 2.143 58.423 56.287 -0.012 0.000 0.940 250 K CB -0.146 32.344 32.500 -0.017 0.000 0.729 250 K HN 0.230 nan 8.250 nan 0.000 0.451 251 E N 1.197 121.330 120.200 -0.112 0.000 2.112 251 E HA 0.018 4.371 4.350 0.005 0.000 0.190 251 E C 1.865 178.418 176.600 -0.077 0.000 0.979 251 E CA 0.792 57.116 56.400 -0.128 0.000 0.814 251 E CB -0.023 29.558 29.700 -0.198 0.000 0.762 251 E HN 0.237 nan 8.360 nan 0.000 0.460 252 L N 0.130 121.297 121.223 -0.093 0.000 2.341 252 L HA -0.038 4.305 4.340 0.005 0.000 0.214 252 L C 2.029 178.829 176.870 -0.116 0.000 1.115 252 L CA 0.171 54.957 54.840 -0.091 0.000 0.820 252 L CB -0.169 41.779 42.059 -0.186 0.000 0.944 252 L HN 0.056 nan 8.230 nan 0.000 0.452 253 V N 0.665 120.522 119.914 -0.095 0.000 2.287 253 V HA -0.179 3.944 4.120 0.005 0.000 0.248 253 V C -0.106 175.963 176.094 -0.041 0.000 1.053 253 V CA 2.029 64.281 62.300 -0.080 0.000 1.027 253 V CB -1.544 30.254 31.823 -0.042 0.000 0.646 253 V HN 0.346 nan 8.190 nan 0.000 0.447 254 P HA -0.128 nan 4.420 nan 0.000 0.216 254 P C 1.979 179.297 177.300 0.029 0.000 1.150 254 P CA 1.210 64.312 63.100 0.004 0.000 0.837 254 P CB -0.059 31.642 31.700 0.003 0.000 0.786 255 V N -0.539 119.409 119.914 0.055 0.000 2.759 255 V HA -0.151 3.972 4.120 0.005 0.000 0.256 255 V C 1.821 178.018 176.094 0.172 0.000 1.080 255 V CA 1.375 63.746 62.300 0.119 0.000 1.101 255 V CB -0.964 30.971 31.823 0.186 0.000 0.698 255 V HN 0.007 nan 8.190 nan 0.000 0.477 256 I N -0.565 120.074 120.570 0.115 0.000 2.761 256 I HA -0.111 4.062 4.170 0.005 0.000 0.261 256 I C 2.273 178.432 176.117 0.070 0.000 1.198 256 I CA 1.101 62.467 61.300 0.110 0.000 1.482 256 I CB -0.279 37.686 38.000 -0.057 0.000 1.100 256 I HN 0.271 nan 8.210 nan 0.000 0.445 257 K N 0.654 121.080 120.400 0.044 0.000 2.323 257 K HA 0.198 4.521 4.320 0.005 0.000 0.197 257 K C 1.254 177.874 176.600 0.033 0.000 1.043 257 K CA 0.774 57.078 56.287 0.029 0.000 0.997 257 K CB 0.370 32.880 32.500 0.016 0.000 0.807 257 K HN 0.362 nan 8.250 nan 0.000 0.497 258 G N 1.777 110.602 108.800 0.042 0.000 2.131 258 G HA2 -0.230 3.733 3.960 0.005 0.000 0.201 258 G HA3 -0.230 3.733 3.960 0.005 0.000 0.201 258 G C 0.145 175.059 174.900 0.023 0.000 1.000 258 G CA 0.245 45.364 45.100 0.033 0.000 0.680 258 G HN 0.346 nan 8.290 nan 0.000 0.514 259 N N -0.683 118.031 118.700 0.023 0.000 2.405 259 N HA 0.398 5.141 4.740 0.005 0.000 0.175 259 N C 0.664 176.184 175.510 0.017 0.000 1.051 259 N CA 0.677 53.737 53.050 0.017 0.000 0.899 259 N CB 0.904 39.400 38.487 0.015 0.000 1.000 259 N HN 0.628 nan 8.380 nan 0.000 0.451 260 I N 0.048 120.631 120.570 0.022 0.000 2.769 260 I HA 0.306 4.479 4.170 0.005 0.000 0.298 260 I C -0.382 175.748 176.117 0.022 0.000 1.128 260 I CA -0.843 60.469 61.300 0.020 0.000 1.031 260 I CB 1.663 39.674 38.000 0.019 0.000 1.235 260 I HN 0.020 nan 8.210 nan 0.000 0.423 264 N N 1.277 119.975 118.700 -0.002 0.000 2.061 264 N HA -0.207 4.536 4.740 0.005 0.000 0.193 264 N C 1.813 177.327 175.510 0.006 0.000 1.030 264 N CA 1.375 54.428 53.050 0.005 0.000 0.856 264 N CB -0.113 38.378 38.487 0.008 0.000 1.023 264 N HN 0.198 nan 8.380 nan 0.000 0.424 265 A N 1.019 123.841 122.820 0.004 0.000 1.865 265 A HA -0.116 4.207 4.320 0.005 0.000 0.217 265 A C 2.447 180.022 177.584 -0.015 0.000 1.191 265 A CA 1.326 53.361 52.037 -0.004 0.000 0.623 265 A CB -0.917 18.089 19.000 0.011 0.000 0.826 265 A HN 0.112 nan 8.150 nan 0.000 0.444 266 V N 0.267 120.175 119.914 -0.011 0.000 2.392 266 V HA -0.297 3.826 4.120 0.005 0.000 0.249 266 V C 2.534 178.620 176.094 -0.014 0.000 1.059 266 V CA 2.475 64.764 62.300 -0.019 0.000 1.051 266 V CB -0.862 30.949 31.823 -0.020 0.000 0.658 266 V HN 0.829 nan 8.190 nan 0.000 0.455 267 E N 0.563 120.761 120.200 -0.004 0.000 2.085 267 E HA -0.245 4.108 4.350 0.005 0.000 0.194 267 E C 2.184 178.800 176.600 0.027 0.000 0.994 267 E CA 1.582 57.986 56.400 0.006 0.000 0.801 267 E CB -0.123 29.583 29.700 0.010 0.000 0.743 267 E HN 0.573 nan 8.360 nan 0.000 0.453 268 K N -0.181 120.242 120.400 0.038 0.000 2.228 268 K HA -0.070 4.253 4.320 0.005 0.000 0.202 268 K C 2.122 178.782 176.600 0.099 0.000 1.051 268 K CA 0.757 57.111 56.287 0.110 0.000 0.960 268 K CB -0.092 32.460 32.500 0.087 0.000 0.743 268 K HN 0.166 nan 8.250 nan 0.000 0.458 269 L N 2.055 123.260 121.223 -0.029 0.000 2.056 269 L HA -0.140 4.203 4.340 0.005 0.000 0.207 269 L C 1.637 178.501 176.870 -0.010 0.000 1.078 269 L CA 1.853 56.650 54.840 -0.071 0.000 0.749 269 L CB -0.182 41.825 42.059 -0.088 0.000 0.901 269 L HN -0.049 nan 8.230 nan 0.000 0.433 270 K N -1.005 119.391 120.400 -0.007 0.000 2.217 270 K HA -0.151 4.172 4.320 0.005 0.000 0.202 270 K C 2.058 178.642 176.600 -0.027 0.000 1.051 270 K CA 1.113 57.386 56.287 -0.023 0.000 0.952 270 K CB -0.098 32.383 32.500 -0.032 0.000 0.736 270 K HN 0.515 nan 8.250 nan 0.000 0.453 271 Q N 0.452 120.266 119.800 0.023 0.000 1.969 271 Q HA -0.162 4.181 4.340 0.005 0.000 0.198 271 Q C 1.777 177.793 176.000 0.027 0.000 0.978 271 Q CA 1.507 57.308 55.803 -0.004 0.000 0.830 271 Q CB -0.027 28.731 28.738 0.032 0.000 0.896 271 Q HN 0.394 nan 8.270 nan 0.000 0.431 272 H N -0.320 118.732 119.070 -0.029 0.000 2.431 272 H HA -0.101 4.458 4.556 0.005 0.000 0.297 272 H C 2.304 177.647 175.328 0.025 0.000 1.115 272 H CA 1.746 57.799 56.048 0.008 0.000 1.277 272 H CB -0.141 29.623 29.762 0.003 0.000 1.372 272 H HN 0.170 nan 8.280 nan 0.000 0.516 273 S N -0.258 115.507 115.700 0.108 0.000 2.387 273 S HA -0.061 4.412 4.470 0.005 0.000 0.226 273 S C 2.064 176.697 174.600 0.056 0.000 1.026 273 S CA 0.787 59.022 58.200 0.058 0.000 0.972 273 S CB 0.091 63.290 63.200 -0.002 0.000 0.814 273 S HN 0.417 nan 8.310 nan 0.000 0.477 274 R N 1.106 121.558 120.500 -0.079 0.000 2.066 274 R HA -0.040 4.303 4.340 0.005 0.000 0.232 274 R C 2.587 178.832 176.300 -0.092 0.000 1.131 274 R CA 1.272 57.204 56.100 -0.281 0.000 0.955 274 R CB -0.319 29.524 30.300 -0.761 0.000 0.851 274 R HN 0.487 nan 8.270 nan 0.000 0.432 275 Q N -0.448 119.333 119.800 -0.031 0.000 2.084 275 Q HA -0.220 4.123 4.340 0.005 0.000 0.202 275 Q C 1.872 177.947 176.000 0.126 0.000 0.978 275 Q CA 1.757 57.590 55.803 0.050 0.000 0.844 275 Q CB -0.282 28.458 28.738 0.004 0.000 0.898 275 Q HN 0.369 nan 8.270 nan 0.000 0.426 276 Y N 1.069 121.392 120.300 0.038 0.000 2.097 276 Y HA -0.280 4.274 4.550 0.006 0.000 0.282 276 Y C 2.285 178.241 175.900 0.093 0.000 1.152 276 Y CA 1.563 59.701 58.100 0.064 0.000 1.136 276 Y CB -0.473 38.023 38.460 0.062 0.000 0.975 276 Y HN 0.092 nan 8.280 nan 0.000 0.498 277 A N 0.312 123.318 122.820 0.310 0.000 1.940 277 A HA -0.263 4.060 4.320 0.005 0.000 0.219 277 A C 2.290 179.975 177.584 0.169 0.000 1.176 277 A CA 2.112 54.296 52.037 0.244 0.000 0.631 277 A CB -0.832 18.321 19.000 0.255 0.000 0.814 277 A HN 0.585 nan 8.150 nan 0.000 0.446 278 K N -0.493 120.020 120.400 0.188 0.000 2.001 278 K HA -0.166 4.157 4.320 0.005 0.000 0.208 278 K C 2.314 178.976 176.600 0.105 0.000 1.048 278 K CA 1.490 57.881 56.287 0.174 0.000 0.932 278 K CB -0.245 32.391 32.500 0.226 0.000 0.715 278 K HN 0.363 nan 8.250 nan 0.000 0.437 279 R N 0.333 120.866 120.500 0.055 0.000 2.117 279 R HA -0.198 4.145 4.340 0.005 0.000 0.243 279 R C 2.273 178.596 176.300 0.037 0.000 1.143 279 R CA 1.902 58.020 56.100 0.029 0.000 0.968 279 R CB -0.118 30.166 30.300 -0.028 0.000 0.863 279 R HN 0.214 nan 8.270 nan 0.000 0.444 280 Q N -0.268 119.506 119.800 -0.043 0.000 2.172 280 Q HA -0.036 4.307 4.340 0.005 0.000 0.200 280 Q C 1.721 177.909 176.000 0.314 0.000 0.964 280 Q CA 0.850 56.677 55.803 0.040 0.000 0.855 280 Q CB -0.071 28.638 28.738 -0.049 0.000 0.918 280 Q HN 0.273 nan 8.270 nan 0.000 0.444 281 L N -0.240 121.138 121.223 0.258 0.000 2.072 281 L HA -0.103 4.240 4.340 0.005 0.000 0.205 281 L C 1.614 178.636 176.870 0.254 0.000 1.079 281 L CA 1.895 56.905 54.840 0.284 0.000 0.752 281 L CB -1.160 40.975 42.059 0.127 0.000 0.906 281 L HN 0.247 nan 8.230 nan 0.000 0.436 282 T N -1.394 113.268 114.554 0.180 0.000 2.684 282 T HA -0.276 4.077 4.350 0.005 0.000 0.267 282 T C 1.425 176.244 174.700 0.197 0.000 1.036 282 T CA 1.893 64.077 62.100 0.140 0.000 1.148 282 T CB -0.496 68.433 68.868 0.102 0.000 0.863 282 T HN 0.512 nan 8.240 nan 0.000 0.436 283 W N 0.746 122.080 121.300 0.057 0.000 2.355 283 W HA -0.077 4.585 4.660 0.003 0.000 0.309 283 W C 1.482 178.038 176.519 0.062 0.000 1.206 283 W CA 0.848 58.193 57.345 -0.001 0.000 1.284 283 W CB -0.415 28.950 29.460 -0.158 0.000 1.145 283 W HN 0.134 nan 8.180 nan 0.000 0.502 284 F N 0.680 121.010 119.950 0.633 0.000 2.641 284 F HA -0.071 4.460 4.527 0.006 0.000 0.298 284 F C 1.887 178.053 175.800 0.609 0.000 1.146 284 F CA 1.340 59.721 58.000 0.636 0.000 1.464 284 F CB -0.414 38.992 39.000 0.677 0.000 1.101 284 F HN -0.091 nan 8.300 nan 0.000 0.585 285 K N -1.074 119.643 120.400 0.528 0.000 2.370 285 K HA 0.151 4.474 4.320 0.005 0.000 0.194 285 K C 0.748 177.472 176.600 0.208 0.000 1.070 285 K CA 0.333 56.851 56.287 0.385 0.000 0.998 285 K CB 0.130 32.711 32.500 0.135 0.000 0.911 285 K HN 0.241 nan 8.250 nan 0.000 0.533 286 N N 0.679 119.432 118.700 0.087 0.000 2.238 286 N HA 0.066 4.809 4.740 0.005 0.000 0.222 286 N C -0.536 174.922 175.510 -0.086 0.000 1.133 286 N CA 0.084 53.148 53.050 0.023 0.000 0.854 286 N CB 0.557 39.021 38.487 -0.038 0.000 1.041 286 N HN -0.099 nan 8.380 nan 0.000 0.510 290 V N 2.212 122.130 119.914 0.008 0.000 2.539 290 V HA 0.349 4.472 4.120 0.005 0.000 0.292 290 V C 0.375 176.249 176.094 -0.367 0.000 1.045 290 V CA -0.707 61.394 62.300 -0.332 0.000 0.945 290 V CB 1.446 32.701 31.823 -0.946 0.000 0.993 290 V HN 0.592 nan 8.190 nan 0.000 0.464 291 H N 3.651 122.510 119.070 -0.352 0.000 2.908 291 H HA 0.193 4.752 4.556 0.004 0.000 0.269 291 H C -0.984 174.219 175.328 -0.208 0.000 1.303 291 H CA -0.812 55.139 56.048 -0.162 0.000 1.341 291 H CB 0.062 29.775 29.762 -0.082 0.000 1.519 291 H HN 0.659 nan 8.280 nan 0.000 0.505 292 W N 5.589 126.912 121.300 0.038 0.000 2.216 292 W HA 0.226 4.888 4.660 0.004 0.000 0.326 292 W C -0.037 176.527 176.519 0.074 0.000 1.319 292 W CA -0.523 56.852 57.345 0.051 0.000 1.213 292 W CB 0.611 30.082 29.460 0.018 0.000 1.171 292 W HN 0.370 nan 8.180 nan 0.000 0.557 293 L N 3.524 124.941 121.223 0.322 0.000 2.298 293 L HA 0.246 4.589 4.340 0.005 0.000 0.284 293 L C 0.168 177.155 176.870 0.196 0.000 1.013 293 L CA -0.737 54.236 54.840 0.221 0.000 0.824 293 L CB 0.968 43.123 42.059 0.160 0.000 1.221 293 L HN 0.475 nan 8.230 nan 0.000 0.418 294 N N 3.324 122.111 118.700 0.146 0.000 2.402 294 N HA -0.024 4.719 4.740 0.005 0.000 0.259 294 N C 1.104 176.663 175.510 0.082 0.000 1.167 294 N CA -0.192 52.918 53.050 0.101 0.000 0.949 294 N CB 0.644 39.171 38.487 0.067 0.000 1.212 294 N HN 0.560 nan 8.380 nan 0.000 0.493 295 K N 2.816 123.266 120.400 0.083 0.000 2.281 295 K HA -0.147 4.176 4.320 0.005 0.000 0.203 295 K C 0.298 176.928 176.600 0.049 0.000 1.046 295 K CA 1.206 57.533 56.287 0.067 0.000 0.938 295 K CB 0.191 32.732 32.500 0.069 0.000 0.737 295 K HN 0.660 nan 8.250 nan 0.000 0.458 296 E N 0.373 120.598 120.200 0.042 0.000 2.463 296 E HA -0.024 4.329 4.350 0.005 0.000 0.191 296 E C 0.459 177.076 176.600 0.029 0.000 1.083 296 E CA -0.097 56.322 56.400 0.030 0.000 0.872 296 E CB 0.327 30.039 29.700 0.020 0.000 0.966 296 E HN 0.104 nan 8.360 nan 0.000 0.491 300 L N 0.972 122.215 121.223 0.033 0.000 2.051 300 L HA -0.004 4.339 4.340 0.005 0.000 0.214 300 L C 1.269 178.160 176.870 0.034 0.000 1.076 300 L CA 2.681 57.541 54.840 0.033 0.000 0.758 300 L CB -0.970 41.106 42.059 0.029 0.000 0.890 300 L HN 0.949 nan 8.230 nan 0.000 0.433 305 D N 0.195 120.632 120.400 0.062 0.000 2.240 305 D HA -0.026 4.617 4.640 0.005 0.000 0.206 305 D C 1.482 177.813 176.300 0.052 0.000 0.963 305 D CA 0.661 54.698 54.000 0.061 0.000 0.863 305 D CB 0.439 41.268 40.800 0.049 0.000 0.973 305 D HN 0.355 nan 8.370 nan 0.000 0.501 306 E N 0.888 121.113 120.200 0.042 0.000 2.077 306 E HA -0.089 4.264 4.350 0.005 0.000 0.193 306 E C 2.345 178.928 176.600 -0.029 0.000 0.989 306 E CA 0.413 56.827 56.400 0.025 0.000 0.800 306 E CB -0.042 29.686 29.700 0.048 0.000 0.746 306 E HN 0.378 nan 8.360 nan 0.000 0.452 307 I N 0.100 120.657 120.570 -0.022 0.000 2.439 307 I HA -0.192 3.981 4.170 0.005 0.000 0.251 307 I C 2.540 178.648 176.117 -0.015 0.000 1.139 307 I CA 0.960 62.228 61.300 -0.053 0.000 1.438 307 I CB -0.230 37.754 38.000 -0.026 0.000 1.085 307 I HN 0.057 nan 8.210 nan 0.000 0.427 308 T N -0.099 114.502 114.554 0.078 0.000 2.867 308 T HA -0.129 4.224 4.350 0.005 0.000 0.268 308 T C 1.831 176.581 174.700 0.084 0.000 1.057 308 T CA 1.892 64.094 62.100 0.170 0.000 1.136 308 T CB -0.109 68.893 68.868 0.224 0.000 0.874 308 T HN 0.325 nan 8.240 nan 0.000 0.466 309 T N 0.921 115.499 114.554 0.039 0.000 2.857 309 T HA -0.026 4.327 4.350 0.005 0.000 0.266 309 T C 1.984 176.679 174.700 -0.009 0.000 1.048 309 T CA 0.925 63.038 62.100 0.022 0.000 1.139 309 T CB -0.186 68.696 68.868 0.023 0.000 0.874 309 T HN 0.254 nan 8.240 nan 0.000 0.455 310 Q N 0.573 120.347 119.800 -0.043 0.000 2.167 310 Q HA 0.149 4.492 4.340 0.005 0.000 0.202 310 Q C 1.966 177.928 176.000 -0.063 0.000 0.970 310 Q CA 1.103 56.867 55.803 -0.065 0.000 0.855 310 Q CB -0.338 28.318 28.738 -0.137 0.000 0.911 310 Q HN 0.540 nan 8.270 nan 0.000 0.438 311 I N 0.250 120.763 120.570 -0.095 0.000 2.761 311 I HA -0.138 4.035 4.170 0.005 0.000 0.261 311 I C 0.790 176.823 176.117 -0.139 0.000 1.198 311 I CA 0.309 61.498 61.300 -0.184 0.000 1.482 311 I CB -0.122 37.630 38.000 -0.414 0.000 1.100 311 I HN 0.106 nan 8.210 nan 0.000 0.445 312 N N 0.931 119.604 118.700 -0.046 0.000 2.501 312 N HA -0.046 4.697 4.740 0.005 0.000 0.195 312 N C 1.323 176.812 175.510 -0.035 0.000 1.213 312 N CA 0.553 53.594 53.050 -0.015 0.000 0.864 312 N CB 0.152 38.655 38.487 0.025 0.000 0.999 312 N HN 0.305 nan 8.380 nan 0.000 0.454 313 K N -0.015 120.350 120.400 -0.058 0.000 2.325 313 K HA 0.244 4.567 4.320 0.005 0.000 0.203 313 K C 1.576 178.128 176.600 -0.079 0.000 1.128 313 K CA 0.029 56.289 56.287 -0.046 0.000 0.931 313 K CB 0.064 32.551 32.500 -0.022 0.000 1.125 313 K HN -0.053 nan 8.250 nan 0.000 0.487 314 R N 1.923 122.343 120.500 -0.134 0.000 2.261 314 R HA -0.036 4.307 4.340 0.005 0.000 0.236 314 R C 1.268 177.426 176.300 -0.236 0.000 1.141 314 R CA 0.615 56.586 56.100 -0.216 0.000 1.001 314 R CB -0.578 29.441 30.300 -0.468 0.000 0.866 314 R HN 0.326 nan 8.270 nan 0.000 0.468 315 S N 0.000 115.589 115.700 -0.184 0.000 2.498 315 S HA 0.000 4.473 4.470 0.005 0.000 0.327 315 S CA 0.000 58.119 58.200 -0.135 0.000 1.107 315 S CB 0.000 63.129 63.200 -0.119 0.000 0.593 315 S HN 0.000 nan 8.310 nan 0.000 0.517