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 2amf_1_E DATA FIRST_RESID -2 DATA SEQUENCE SNAMKIGIIG VGKMASAIIK GLKQTPHELI ISGSSLERSK EIAEQLALPY DATA SEQUENCE AMSHQDLIDQ VDLVILGIKP QLFETVLKPL HFKQPIISMA AGISLQRLAT DATA SEQUENCE FVGQDLPLLR IMPNMNAQIL QSSTALTGNA LVSQELQARV RDLTDSFGST DATA SEQUENCE FDISEKDFDT FTALAGSSPA YIYLFIEALA KAGVKNGIPK AKALEIVTQT DATA SEQUENCE VLASASNLKT SSQSPHDFID AICSPGGTTI AGLMELERLG LTATVSSAID DATA SEQUENCE KTIDKAKSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.621 174.600 0.034 0.000 1.055 -2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 -2 S CB 0.000 63.209 63.200 0.014 0.000 0.593 -1 N N 1.241 119.959 118.700 0.030 0.000 2.512 -1 N HA 0.094 4.834 4.740 -0.000 0.000 0.183 -1 N C 0.600 176.173 175.510 0.105 0.000 1.073 -1 N CA 0.759 53.841 53.050 0.053 0.000 0.911 -1 N CB -0.724 37.779 38.487 0.027 0.000 0.964 -1 N HN 0.975 nan 8.380 nan 0.000 0.447 0 A N 1.563 124.428 122.820 0.074 0.000 2.454 0 A HA 0.475 4.795 4.320 -0.000 0.000 0.260 0 A C 0.684 178.400 177.584 0.220 0.000 1.106 0 A CA -0.618 51.505 52.037 0.143 0.000 0.780 0 A CB -0.009 19.020 19.000 0.049 0.000 1.044 0 A HN 0.503 nan 8.150 nan 0.000 0.498 1 M N 1.563 121.392 119.600 0.381 0.000 2.762 1 M HA 0.622 5.102 4.480 -0.000 0.000 0.306 1 M C -0.735 175.629 176.300 0.107 0.000 1.223 1 M CA -0.742 54.637 55.300 0.133 0.000 0.896 1 M CB 1.586 34.183 32.600 -0.005 0.000 1.684 1 M HN 0.390 nan 8.290 nan 0.000 0.491 2 K N 1.981 122.411 120.400 0.050 0.000 2.211 2 K HA 0.620 4.940 4.320 -0.000 0.000 0.275 2 K C -1.269 175.344 176.600 0.021 0.000 1.024 2 K CA -0.270 56.044 56.287 0.046 0.000 0.887 2 K CB 1.425 33.947 32.500 0.037 0.000 1.084 2 K HN 0.652 nan 8.250 nan 0.000 0.463 3 I N 1.591 122.179 120.570 0.030 0.000 2.389 3 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 3 I C 0.411 176.549 176.117 0.036 0.000 0.999 3 I CA -0.700 60.611 61.300 0.018 0.000 1.129 3 I CB 2.005 40.008 38.000 0.005 0.000 1.288 3 I HN 0.611 nan 8.210 nan 0.000 0.444 4 G N 6.881 115.703 108.800 0.037 0.000 2.379 4 G HA2 0.764 4.724 3.960 -0.000 0.000 0.327 4 G HA3 0.764 4.724 3.960 -0.000 0.000 0.327 4 G C -0.773 174.150 174.900 0.039 0.000 1.145 4 G CA -0.471 44.656 45.100 0.044 0.000 0.905 4 G HN 0.500 nan 8.290 nan 0.000 0.466 5 I N 2.262 122.854 120.570 0.036 0.000 2.382 5 I HA 0.310 4.480 4.170 -0.000 0.000 0.286 5 I C -0.446 175.673 176.117 0.002 0.000 1.002 5 I CA -0.535 60.777 61.300 0.019 0.000 1.135 5 I CB 1.924 39.937 38.000 0.021 0.000 1.288 5 I HN 0.206 nan 8.210 nan 0.000 0.448 6 I N 5.874 126.413 120.570 -0.051 0.000 2.304 6 I HA 0.511 4.681 4.170 -0.000 0.000 0.291 6 I C 0.680 176.718 176.117 -0.131 0.000 1.018 6 I CA -0.092 61.109 61.300 -0.164 0.000 1.260 6 I CB 1.120 38.909 38.000 -0.352 0.000 1.390 6 I HN 0.823 nan 8.210 nan 0.000 0.475 7 G N 4.555 113.320 108.800 -0.058 0.000 3.153 7 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.686 7 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.686 7 G C -0.950 173.954 174.900 0.007 0.000 0.995 7 G CA -1.014 44.082 45.100 -0.006 0.000 0.783 7 G HN 0.514 nan 8.290 nan 0.000 0.551 8 V N 3.835 123.760 119.914 0.019 0.000 2.443 8 V HA 0.725 4.845 4.120 -0.000 0.000 0.272 8 V C 1.082 177.181 176.094 0.008 0.000 1.002 8 V CA 0.228 62.535 62.300 0.011 0.000 0.840 8 V CB 0.725 32.556 31.823 0.014 0.000 1.042 8 V HN 1.499 nan 8.190 nan 0.000 0.446 9 G N 2.438 111.243 108.800 0.007 0.000 2.773 9 G HA2 0.336 4.296 3.960 -0.000 0.000 0.186 9 G HA3 0.336 4.296 3.960 -0.000 0.000 0.186 9 G C 0.688 175.585 174.900 -0.005 0.000 1.411 9 G CA -0.348 44.755 45.100 0.005 0.000 1.054 9 G HN 0.472 nan 8.290 nan 0.000 0.579 10 K N -1.245 119.152 120.400 -0.006 0.000 2.057 10 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 10 K C 2.449 179.033 176.600 -0.025 0.000 1.050 10 K CA 1.279 57.558 56.287 -0.013 0.000 0.935 10 K CB -0.227 32.267 32.500 -0.009 0.000 0.715 10 K HN 0.263 nan 8.250 nan 0.000 0.439 11 M N 1.129 120.715 119.600 -0.023 0.000 2.123 11 M HA -0.029 4.451 4.480 -0.000 0.000 0.263 11 M C 2.085 178.338 176.300 -0.079 0.000 1.069 11 M CA 1.455 56.729 55.300 -0.044 0.000 1.133 11 M CB -0.480 32.108 32.600 -0.019 0.000 1.356 11 M HN 0.130 nan 8.290 nan 0.000 0.415 12 A N -1.105 121.684 122.820 -0.051 0.000 1.908 12 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 12 A C 2.257 179.799 177.584 -0.071 0.000 1.181 12 A CA 2.350 54.351 52.037 -0.061 0.000 0.627 12 A CB -1.181 17.805 19.000 -0.023 0.000 0.818 12 A HN 0.576 nan 8.150 nan 0.000 0.445 13 S N -0.013 115.658 115.700 -0.049 0.000 2.356 13 S HA -0.071 4.399 4.470 -0.000 0.000 0.223 13 S C 2.319 176.882 174.600 -0.062 0.000 1.032 13 S CA 1.233 59.408 58.200 -0.041 0.000 1.005 13 S CB -0.566 62.619 63.200 -0.025 0.000 0.867 13 S HN 0.840 nan 8.310 nan 0.000 0.449 14 A N 1.846 124.617 122.820 -0.081 0.000 1.940 14 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 14 A C 2.146 179.624 177.584 -0.177 0.000 1.176 14 A CA 1.675 53.653 52.037 -0.098 0.000 0.631 14 A CB -0.857 18.091 19.000 -0.086 0.000 0.814 14 A HN 0.707 nan 8.150 nan 0.000 0.446 15 I N -3.637 116.750 120.570 -0.305 0.000 3.251 15 I HA 0.001 4.171 4.170 -0.000 0.000 0.277 15 I C 1.621 177.628 176.117 -0.183 0.000 1.268 15 I CA 0.305 61.290 61.300 -0.524 0.000 1.449 15 I CB -0.155 37.248 38.000 -0.995 0.000 1.083 15 I HN 0.052 nan 8.210 nan 0.000 0.464 16 I N 2.208 122.724 120.570 -0.090 0.000 2.127 16 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 16 I C 2.585 178.719 176.117 0.028 0.000 1.075 16 I CA 1.718 63.013 61.300 -0.010 0.000 1.334 16 I CB -1.329 36.668 38.000 -0.004 0.000 1.040 16 I HN 0.448 nan 8.210 nan 0.000 0.405 17 K N 0.823 121.234 120.400 0.019 0.000 2.089 17 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 17 K C 2.126 178.775 176.600 0.082 0.000 1.048 17 K CA 1.936 58.249 56.287 0.044 0.000 0.926 17 K CB -0.423 32.098 32.500 0.035 0.000 0.714 17 K HN 0.399 nan 8.250 nan 0.000 0.448 18 G N 0.967 109.844 108.800 0.128 0.000 2.402 18 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 18 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 18 G C 1.482 176.500 174.900 0.196 0.000 1.162 18 G CA 0.562 45.789 45.100 0.213 0.000 0.777 18 G HN 0.225 nan 8.290 nan 0.000 0.539 19 L N -0.148 121.190 121.223 0.192 0.000 2.141 19 L HA -0.021 4.319 4.340 -0.000 0.000 0.209 19 L C 2.843 179.789 176.870 0.126 0.000 1.094 19 L CA 0.963 55.908 54.840 0.175 0.000 0.763 19 L CB -0.255 41.896 42.059 0.152 0.000 0.908 19 L HN 0.185 nan 8.230 nan 0.000 0.437 20 K N -0.054 120.401 120.400 0.092 0.000 2.209 20 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 20 K C 1.812 178.443 176.600 0.052 0.000 1.048 20 K CA 1.054 57.380 56.287 0.065 0.000 0.940 20 K CB -0.023 32.508 32.500 0.051 0.000 0.729 20 K HN 0.416 nan 8.250 nan 0.000 0.451 21 Q N 0.538 120.374 119.800 0.061 0.000 2.444 21 Q HA -0.014 4.326 4.340 -0.000 0.000 0.206 21 Q C 0.356 176.371 176.000 0.025 0.000 0.948 21 Q CA 0.404 56.231 55.803 0.041 0.000 0.946 21 Q CB 0.381 29.147 28.738 0.046 0.000 1.027 21 Q HN 0.315 nan 8.270 nan 0.000 0.513 22 T N -2.711 111.864 114.554 0.035 0.000 2.912 22 T HA 0.290 4.640 4.350 -0.000 0.000 0.280 22 T C -2.118 172.504 174.700 -0.129 0.000 0.989 22 T CA -1.933 60.153 62.100 -0.023 0.000 0.995 22 T CB 1.197 70.129 68.868 0.106 0.000 1.077 22 T HN -0.193 nan 8.240 nan 0.000 0.531 23 P HA 0.119 nan 4.420 nan 0.000 0.245 23 P C 0.124 177.249 177.300 -0.291 0.000 1.212 23 P CA 0.324 63.242 63.100 -0.304 0.000 0.774 23 P CB -0.143 31.361 31.700 -0.327 0.000 0.999 24 H N 0.124 119.211 119.070 0.027 0.000 2.547 24 H HA 0.259 4.815 4.556 -0.000 0.000 0.362 24 H C 0.165 175.510 175.328 0.028 0.000 1.181 24 H CA -0.203 55.862 56.048 0.028 0.000 1.376 24 H CB 1.047 30.830 29.762 0.034 0.000 1.488 24 H HN 0.086 nan 8.280 nan 0.000 0.583 25 E N 1.591 121.886 120.200 0.159 0.000 2.249 25 E HA 0.345 4.695 4.350 -0.000 0.000 0.280 25 E C -0.874 175.780 176.600 0.090 0.000 1.016 25 E CA -0.512 55.944 56.400 0.093 0.000 0.830 25 E CB 0.657 30.397 29.700 0.067 0.000 1.081 25 E HN 0.338 nan 8.360 nan 0.000 0.395 26 L N 5.152 126.419 121.223 0.072 0.000 2.342 26 L HA 0.688 5.028 4.340 -0.000 0.000 0.271 26 L C -0.307 176.595 176.870 0.054 0.000 1.008 26 L CA -0.977 53.902 54.840 0.066 0.000 0.818 26 L CB 1.753 43.853 42.059 0.069 0.000 1.296 26 L HN 0.587 nan 8.230 nan 0.000 0.427 27 I N 2.270 122.872 120.570 0.053 0.000 2.841 27 I HA 0.530 4.700 4.170 -0.000 0.000 0.298 27 I C -1.458 174.700 176.117 0.069 0.000 1.304 27 I CA -0.594 60.740 61.300 0.056 0.000 1.019 27 I CB 2.485 40.508 38.000 0.037 0.000 1.282 27 I HN 0.618 nan 8.210 nan 0.000 0.432 28 I N 3.099 123.726 120.570 0.095 0.000 3.067 28 I HA 0.806 4.976 4.170 -0.000 0.000 0.312 28 I C -0.790 175.410 176.117 0.138 0.000 1.073 28 I CA -0.607 60.753 61.300 0.100 0.000 1.016 28 I CB 2.085 40.138 38.000 0.088 0.000 1.227 28 I HN 0.411 nan 8.210 nan 0.000 0.456 29 S N 1.425 117.207 115.700 0.136 0.000 2.750 29 S HA 0.759 5.229 4.470 -0.000 0.000 0.276 29 S C -0.258 174.473 174.600 0.218 0.000 1.165 29 S CA -0.236 58.089 58.200 0.209 0.000 1.047 29 S CB 0.385 63.785 63.200 0.333 0.000 1.056 29 S HN 1.272 nan 8.310 nan 0.000 0.481 30 G N 1.723 110.618 108.800 0.157 0.000 2.535 30 G HA2 0.357 4.317 3.960 -0.000 0.000 0.282 30 G HA3 0.357 4.317 3.960 -0.000 0.000 0.282 30 G C 1.156 176.148 174.900 0.154 0.000 1.350 30 G CA 0.053 45.221 45.100 0.114 0.000 1.039 30 G HN 1.084 nan 8.290 nan 0.000 0.509 31 S N -1.762 113.990 115.700 0.088 0.000 2.515 31 S HA 0.155 4.625 4.470 -0.000 0.000 0.231 31 S C 0.941 175.542 174.600 0.002 0.000 0.987 31 S CA 0.787 59.030 58.200 0.072 0.000 0.936 31 S CB -0.430 62.800 63.200 0.049 0.000 0.766 31 S HN 1.406 nan 8.310 nan 0.000 0.528 32 S N -0.686 115.003 115.700 -0.019 0.000 2.565 32 S HA 0.558 5.028 4.470 -0.000 0.000 0.269 32 S C 0.069 174.637 174.600 -0.052 0.000 1.153 32 S CA -0.747 57.424 58.200 -0.049 0.000 0.835 32 S CB 1.004 64.181 63.200 -0.038 0.000 1.122 32 S HN 0.092 nan 8.310 nan 0.000 0.462 33 L N 1.519 122.710 121.223 -0.053 0.000 2.081 33 L HA -0.005 4.335 4.340 -0.000 0.000 0.212 33 L C 2.452 179.266 176.870 -0.093 0.000 1.080 33 L CA 2.557 57.373 54.840 -0.040 0.000 0.754 33 L CB -0.821 41.234 42.059 -0.007 0.000 0.893 33 L HN 1.027 nan 8.230 nan 0.000 0.433 34 E N -1.120 119.032 120.200 -0.078 0.000 2.031 34 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 34 E C 2.260 178.791 176.600 -0.115 0.000 0.994 34 E CA 0.914 57.258 56.400 -0.094 0.000 0.800 34 E CB -0.047 29.617 29.700 -0.060 0.000 0.752 34 E HN 0.299 nan 8.360 nan 0.000 0.447 35 R N 0.448 120.899 120.500 -0.081 0.000 2.103 35 R HA -0.107 4.233 4.340 -0.000 0.000 0.242 35 R C 2.537 178.777 176.300 -0.100 0.000 1.142 35 R CA 1.368 57.426 56.100 -0.069 0.000 0.960 35 R CB -0.939 29.341 30.300 -0.032 0.000 0.858 35 R HN 0.181 nan 8.270 nan 0.000 0.439 36 S N 1.156 116.783 115.700 -0.122 0.000 2.353 36 S HA -0.147 4.323 4.470 -0.000 0.000 0.222 36 S C 1.822 176.183 174.600 -0.398 0.000 1.035 36 S CA 1.524 59.630 58.200 -0.157 0.000 1.025 36 S CB -0.098 63.061 63.200 -0.068 0.000 0.902 36 S HN 0.380 nan 8.310 nan 0.000 0.440 37 K N 1.003 120.991 120.400 -0.687 0.000 2.032 37 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 37 K C 2.257 178.659 176.600 -0.330 0.000 1.048 37 K CA 1.338 57.141 56.287 -0.806 0.000 0.927 37 K CB -0.227 31.907 32.500 -0.610 0.000 0.712 37 K HN 0.393 nan 8.250 nan 0.000 0.441 38 E N 0.838 120.909 120.200 -0.214 0.000 2.070 38 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 38 E C 2.027 178.578 176.600 -0.082 0.000 1.004 38 E CA 1.752 58.083 56.400 -0.115 0.000 0.805 38 E CB -0.092 29.555 29.700 -0.088 0.000 0.744 38 E HN 0.436 nan 8.360 nan 0.000 0.451 39 I N -2.355 118.167 120.570 -0.079 0.000 3.030 39 I HA 0.159 4.329 4.170 -0.000 0.000 0.270 39 I C 2.068 178.176 176.117 -0.015 0.000 1.211 39 I CA 1.007 62.286 61.300 -0.036 0.000 1.479 39 I CB 0.087 38.074 38.000 -0.021 0.000 1.105 39 I HN -0.044 nan 8.210 nan 0.000 0.447 40 A N 1.091 123.897 122.820 -0.022 0.000 1.972 40 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 40 A C 2.411 180.020 177.584 0.041 0.000 1.169 40 A CA 1.933 53.999 52.037 0.048 0.000 0.635 40 A CB -0.797 18.290 19.000 0.145 0.000 0.810 40 A HN 0.687 nan 8.150 nan 0.000 0.446 41 E N -0.603 119.597 120.200 0.002 0.000 2.047 41 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 41 E C 2.039 178.643 176.600 0.008 0.000 0.987 41 E CA 1.107 57.511 56.400 0.007 0.000 0.799 41 E CB -0.172 29.519 29.700 -0.014 0.000 0.752 41 E HN 0.557 nan 8.360 nan 0.000 0.449 42 Q N 0.079 119.878 119.800 -0.002 0.000 2.135 42 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 42 Q C 2.244 178.249 176.000 0.008 0.000 0.981 42 Q CA 1.157 56.960 55.803 -0.000 0.000 0.856 42 Q CB -0.036 28.698 28.738 -0.007 0.000 0.902 42 Q HN 0.434 nan 8.270 nan 0.000 0.425 43 L N -0.966 120.266 121.223 0.015 0.000 2.585 43 L HA 0.270 4.610 4.340 -0.000 0.000 0.226 43 L C 0.762 177.650 176.870 0.029 0.000 1.113 43 L CA 0.233 55.086 54.840 0.021 0.000 0.876 43 L CB 0.035 42.108 42.059 0.024 0.000 1.072 43 L HN 0.067 nan 8.230 nan 0.000 0.468 44 A N 0.811 123.651 122.820 0.033 0.000 2.846 44 A HA -0.185 4.135 4.320 -0.000 0.000 0.287 44 A C -0.141 177.472 177.584 0.049 0.000 1.469 44 A CA 0.695 52.755 52.037 0.039 0.000 0.757 44 A CB -2.175 16.843 19.000 0.030 0.000 1.033 44 A HN 0.325 nan 8.150 nan 0.000 0.516 45 L N -1.144 120.118 121.223 0.065 0.000 2.333 45 L HA 0.623 4.963 4.340 -0.000 0.000 0.263 45 L C -2.246 174.688 176.870 0.106 0.000 1.014 45 L CA -2.728 52.156 54.840 0.072 0.000 0.820 45 L CB 2.027 44.126 42.059 0.067 0.000 1.352 45 L HN 0.063 nan 8.230 nan 0.000 0.421 46 P HA 0.094 nan 4.420 nan 0.000 0.269 46 P C -1.594 175.784 177.300 0.131 0.000 1.209 46 P CA 0.118 63.255 63.100 0.061 0.000 0.776 46 P CB 0.240 31.938 31.700 -0.002 0.000 0.876 47 Y N 0.157 120.467 120.300 0.017 0.000 2.587 47 Y HA 0.839 5.389 4.550 -0.000 0.000 0.337 47 Y C -0.466 175.444 175.900 0.017 0.000 1.065 47 Y CA -1.980 56.132 58.100 0.019 0.000 1.126 47 Y CB 0.574 39.044 38.460 0.016 0.000 1.279 47 Y HN 0.457 nan 8.280 nan 0.000 0.489 48 A N 2.483 125.365 122.820 0.104 0.000 2.299 48 A HA 0.540 4.860 4.320 -0.000 0.000 0.332 48 A C 0.614 178.253 177.584 0.091 0.000 1.131 48 A CA -1.043 51.003 52.037 0.016 0.000 0.844 48 A CB 0.789 19.818 19.000 0.047 0.000 1.251 48 A HN 0.914 nan 8.150 nan 0.000 0.486 49 M N 0.608 120.219 119.600 0.019 0.000 2.394 49 M HA 0.037 4.517 4.480 -0.000 0.000 0.264 49 M C 0.754 177.064 176.300 0.016 0.000 1.073 49 M CA 1.236 56.563 55.300 0.046 0.000 1.111 49 M CB -1.482 31.120 32.600 0.003 0.000 1.401 49 M HN 0.946 nan 8.290 nan 0.000 0.448 50 S N -2.363 113.333 115.700 -0.006 0.000 2.615 50 S HA 0.411 4.881 4.470 -0.000 0.000 0.269 50 S C 0.438 175.035 174.600 -0.005 0.000 1.161 50 S CA -0.834 57.320 58.200 -0.077 0.000 0.817 50 S CB 1.079 64.228 63.200 -0.086 0.000 1.131 50 S HN 0.199 nan 8.310 nan 0.000 0.467 51 H N 0.640 119.687 119.070 -0.038 0.000 2.352 51 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 51 H C 2.058 177.315 175.328 -0.119 0.000 1.097 51 H CA 2.417 58.425 56.048 -0.067 0.000 1.311 51 H CB -0.448 29.265 29.762 -0.083 0.000 1.377 51 H HN 0.703 nan 8.280 nan 0.000 0.504 52 Q N 0.785 120.576 119.800 -0.016 0.000 2.167 52 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 52 Q C 1.835 177.807 176.000 -0.047 0.000 0.970 52 Q CA 1.588 57.341 55.803 -0.083 0.000 0.855 52 Q CB -0.180 28.514 28.738 -0.074 0.000 0.911 52 Q HN 0.403 nan 8.270 nan 0.000 0.438 53 D N -0.980 119.406 120.400 -0.023 0.000 2.097 53 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 53 D C 1.714 178.009 176.300 -0.008 0.000 0.989 53 D CA 0.992 54.982 54.000 -0.016 0.000 0.827 53 D CB -0.195 40.595 40.800 -0.016 0.000 0.966 53 D HN 0.300 nan 8.370 nan 0.000 0.456 54 L N 1.013 122.244 121.223 0.013 0.000 1.990 54 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 54 L C 2.119 178.994 176.870 0.009 0.000 1.072 54 L CA 1.697 56.552 54.840 0.025 0.000 0.755 54 L CB -1.272 40.826 42.059 0.065 0.000 0.889 54 L HN 0.253 nan 8.230 nan 0.000 0.432 55 I N 0.382 120.937 120.570 -0.025 0.000 2.208 55 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 55 I C 2.007 178.113 176.117 -0.018 0.000 1.097 55 I CA 1.534 62.806 61.300 -0.046 0.000 1.363 55 I CB -0.529 37.347 38.000 -0.207 0.000 1.051 55 I HN 0.280 nan 8.210 nan 0.000 0.413 56 D N 0.423 120.809 120.400 -0.023 0.000 2.310 56 D HA -0.177 4.463 4.640 -0.000 0.000 0.212 56 D C 1.951 178.250 176.300 -0.001 0.000 0.965 56 D CA 1.003 54.997 54.000 -0.011 0.000 0.879 56 D CB -0.089 40.702 40.800 -0.014 0.000 0.921 56 D HN 0.654 nan 8.370 nan 0.000 0.510 57 Q N -0.724 119.077 119.800 0.002 0.000 2.214 57 Q HA 0.206 4.546 4.340 -0.000 0.000 0.229 57 Q C 0.333 176.341 176.000 0.014 0.000 0.835 57 Q CA -0.041 55.766 55.803 0.006 0.000 0.953 57 Q CB 0.920 29.658 28.738 -0.001 0.000 1.131 57 Q HN -0.072 nan 8.270 nan 0.000 0.501 58 V N 2.083 122.010 119.914 0.022 0.000 2.612 58 V HA 0.096 4.216 4.120 -0.000 0.000 0.301 58 V C 0.130 176.242 176.094 0.030 0.000 1.046 58 V CA -0.339 61.978 62.300 0.029 0.000 0.946 58 V CB 1.871 33.716 31.823 0.037 0.000 1.003 58 V HN 0.224 nan 8.190 nan 0.000 0.459 59 D N 2.457 122.871 120.400 0.022 0.000 2.346 59 D HA 0.169 4.809 4.640 -0.000 0.000 0.206 59 D C -0.143 176.164 176.300 0.012 0.000 1.001 59 D CA 0.666 54.675 54.000 0.016 0.000 0.871 59 D CB 0.953 41.756 40.800 0.005 0.000 0.943 59 D HN 0.178 nan 8.370 nan 0.000 0.518 60 L N 0.504 121.734 121.223 0.013 0.000 2.565 60 L HA 0.269 4.609 4.340 -0.000 0.000 0.261 60 L C -1.599 175.287 176.870 0.027 0.000 0.932 60 L CA -0.662 54.182 54.840 0.007 0.000 0.878 60 L CB 2.313 44.353 42.059 -0.032 0.000 1.333 60 L HN -0.365 nan 8.230 nan 0.000 0.409 61 V N 5.796 125.734 119.914 0.039 0.000 2.435 61 V HA 0.537 4.657 4.120 -0.000 0.000 0.290 61 V C 0.025 176.124 176.094 0.007 0.000 1.030 61 V CA -0.367 61.963 62.300 0.050 0.000 0.881 61 V CB 1.680 33.580 31.823 0.129 0.000 0.983 61 V HN 0.581 nan 8.190 nan 0.000 0.445 62 I N 5.544 126.120 120.570 0.011 0.000 2.354 62 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 62 I C -0.484 175.623 176.117 -0.016 0.000 0.989 62 I CA -0.437 60.867 61.300 0.007 0.000 1.188 62 I CB 1.571 39.589 38.000 0.029 0.000 1.342 62 I HN 0.344 nan 8.210 nan 0.000 0.457 63 L N 5.809 127.014 121.223 -0.030 0.000 2.265 63 L HA 0.402 4.742 4.340 -0.000 0.000 0.288 63 L C 1.115 177.996 176.870 0.019 0.000 1.058 63 L CA -0.082 54.719 54.840 -0.065 0.000 0.809 63 L CB 1.169 43.117 42.059 -0.186 0.000 1.179 63 L HN 0.816 nan 8.230 nan 0.000 0.429 64 G N 4.193 112.995 108.800 0.003 0.000 3.453 64 G HA2 0.238 4.198 3.960 -0.000 0.000 0.263 64 G HA3 0.238 4.198 3.960 -0.000 0.000 0.263 64 G C 0.491 175.428 174.900 0.062 0.000 1.060 64 G CA -0.235 44.888 45.100 0.037 0.000 0.793 64 G HN 0.578 nan 8.290 nan 0.000 0.532 65 I N -1.237 119.378 120.570 0.075 0.000 2.823 65 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 65 I C 0.512 176.775 176.117 0.244 0.000 1.091 65 I CA -1.145 60.224 61.300 0.116 0.000 1.365 65 I CB 0.898 38.926 38.000 0.047 0.000 1.427 65 I HN -0.026 nan 8.210 nan 0.000 0.583 66 K N 4.246 124.746 120.400 0.168 0.000 2.202 66 K HA 0.336 4.656 4.320 -0.000 0.000 0.264 66 K C -2.014 174.653 176.600 0.111 0.000 1.010 66 K CA -1.200 55.157 56.287 0.116 0.000 0.940 66 K CB 0.786 33.320 32.500 0.057 0.000 0.983 66 K HN 0.381 nan 8.250 nan 0.000 0.475 67 P HA -0.229 nan 4.420 nan 0.000 0.216 67 P C 0.752 177.971 177.300 -0.136 0.000 1.154 67 P CA 1.583 64.473 63.100 -0.350 0.000 0.865 67 P CB 0.108 31.640 31.700 -0.279 0.000 0.789 68 Q N -1.183 118.596 119.800 -0.035 0.000 2.297 68 Q HA -0.089 4.251 4.340 -0.000 0.000 0.208 68 Q C 1.704 177.719 176.000 0.026 0.000 0.981 68 Q CA 0.993 56.794 55.803 -0.003 0.000 0.876 68 Q CB -0.628 28.113 28.738 0.005 0.000 0.921 68 Q HN 0.198 nan 8.270 nan 0.000 0.446 69 L N -1.490 119.785 121.223 0.085 0.000 2.640 69 L HA 0.146 4.485 4.340 -0.000 0.000 0.230 69 L C 0.850 177.766 176.870 0.078 0.000 1.123 69 L CA 0.455 55.341 54.840 0.076 0.000 0.900 69 L CB -0.262 41.844 42.059 0.078 0.000 1.146 69 L HN 0.115 nan 8.230 nan 0.000 0.484 70 F N 0.937 120.769 119.950 -0.197 0.000 2.043 70 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 70 F C 2.563 178.033 175.800 -0.550 0.000 1.121 70 F CA 1.969 59.772 58.000 -0.327 0.000 1.199 70 F CB -0.520 38.278 39.000 -0.336 0.000 0.968 70 F HN 0.223 nan 8.300 nan 0.000 0.478 71 E N -0.519 119.350 120.200 -0.550 0.000 2.033 71 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 71 E C 2.124 178.588 176.600 -0.227 0.000 1.011 71 E CA 2.393 58.445 56.400 -0.579 0.000 0.815 71 E CB -0.248 29.251 29.700 -0.336 0.000 0.755 71 E HN 0.304 nan 8.360 nan 0.000 0.451 72 T N 0.078 114.557 114.554 -0.125 0.000 2.635 72 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 72 T C 1.886 176.557 174.700 -0.048 0.000 1.040 72 T CA 1.652 63.717 62.100 -0.057 0.000 1.156 72 T CB -0.259 68.593 68.868 -0.028 0.000 0.863 72 T HN 0.030 nan 8.240 nan 0.000 0.430 73 V N 0.850 120.729 119.914 -0.058 0.000 2.488 73 V HA 0.049 4.169 4.120 -0.000 0.000 0.246 73 V C 2.335 178.414 176.094 -0.026 0.000 1.046 73 V CA 1.171 63.457 62.300 -0.023 0.000 1.053 73 V CB -0.493 31.315 31.823 -0.025 0.000 0.679 73 V HN 0.410 nan 8.190 nan 0.000 0.458 74 L N -0.890 120.286 121.223 -0.078 0.000 2.249 74 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 74 L C 2.493 179.413 176.870 0.084 0.000 1.090 74 L CA 0.979 55.834 54.840 0.024 0.000 0.802 74 L CB -0.499 41.516 42.059 -0.074 0.000 0.947 74 L HN 0.209 nan 8.230 nan 0.000 0.453 75 K N 0.514 120.929 120.400 0.025 0.000 2.032 75 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 75 K C -0.310 176.286 176.600 -0.007 0.000 1.048 75 K CA 1.459 57.781 56.287 0.058 0.000 0.927 75 K CB -1.109 31.429 32.500 0.063 0.000 0.712 75 K HN 0.302 nan 8.250 nan 0.000 0.441 76 P HA -0.095 nan 4.420 nan 0.000 0.225 76 P C 0.098 177.182 177.300 -0.360 0.000 1.148 76 P CA 0.700 63.714 63.100 -0.143 0.000 0.779 76 P CB 0.117 31.765 31.700 -0.086 0.000 0.780 77 L N 0.685 121.719 121.223 -0.315 0.000 2.439 77 L HA 0.210 4.550 4.340 -0.000 0.000 0.261 77 L C 0.913 177.399 176.870 -0.641 0.000 1.153 77 L CA -0.270 54.271 54.840 -0.499 0.000 0.808 77 L CB -0.264 41.501 42.059 -0.490 0.000 1.126 77 L HN 0.097 nan 8.230 nan 0.000 0.460 78 H N 2.775 121.688 119.070 -0.261 0.000 2.685 78 H HA 0.318 4.874 4.556 -0.000 0.000 0.307 78 H C -0.812 174.383 175.328 -0.222 0.000 1.017 78 H CA -0.439 55.528 56.048 -0.136 0.000 1.237 78 H CB 0.410 30.132 29.762 -0.066 0.000 1.409 78 H HN 0.280 nan 8.280 nan 0.000 0.488 79 F N 1.697 121.697 119.950 0.084 0.000 2.375 79 F HA 0.249 4.776 4.527 -0.000 0.000 0.333 79 F C 1.293 177.120 175.800 0.046 0.000 1.104 79 F CA -0.294 57.732 58.000 0.043 0.000 1.149 79 F CB 1.322 40.330 39.000 0.013 0.000 1.190 79 F HN 0.329 nan 8.300 nan 0.000 0.533 80 K N 0.904 121.436 120.400 0.219 0.000 2.562 80 K HA 0.156 4.476 4.320 -0.000 0.000 0.201 80 K C -0.690 175.971 176.600 0.101 0.000 1.131 80 K CA -0.319 56.042 56.287 0.122 0.000 1.059 80 K CB 0.757 33.300 32.500 0.072 0.000 0.913 80 K HN 0.555 nan 8.250 nan 0.000 0.563 81 Q N -0.376 119.499 119.800 0.125 0.000 2.630 81 Q HA 0.418 4.758 4.340 -0.000 0.000 0.295 81 Q C -3.335 172.696 176.000 0.053 0.000 0.944 81 Q CA -2.460 53.389 55.803 0.077 0.000 0.766 81 Q CB 0.797 29.579 28.738 0.075 0.000 1.471 81 Q HN -0.269 nan 8.270 nan 0.000 0.416 82 P HA 0.273 nan 4.420 nan 0.000 0.266 82 P C -0.650 176.633 177.300 -0.028 0.000 1.195 82 P CA 0.249 63.342 63.100 -0.011 0.000 0.768 82 P CB 0.382 32.075 31.700 -0.012 0.000 0.838 83 I N 2.896 123.422 120.570 -0.072 0.000 2.509 83 I HA 0.408 4.578 4.170 -0.000 0.000 0.293 83 I C -0.042 176.033 176.117 -0.070 0.000 1.020 83 I CA -0.751 60.482 61.300 -0.112 0.000 1.088 83 I CB 1.701 39.535 38.000 -0.277 0.000 1.267 83 I HN 0.107 nan 8.210 nan 0.000 0.430 84 I N 4.291 124.837 120.570 -0.040 0.000 2.362 84 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 84 I C 0.109 176.242 176.117 0.026 0.000 0.994 84 I CA -0.180 61.123 61.300 0.005 0.000 1.158 84 I CB 1.774 39.797 38.000 0.037 0.000 1.315 84 I HN 0.499 nan 8.210 nan 0.000 0.451 85 S N 6.789 122.530 115.700 0.068 0.000 2.489 85 S HA 0.506 4.976 4.470 -0.000 0.000 0.291 85 S C 0.548 175.251 174.600 0.171 0.000 1.151 85 S CA -0.823 57.477 58.200 0.168 0.000 1.082 85 S CB 0.991 64.358 63.200 0.279 0.000 1.019 85 S HN 0.716 nan 8.310 nan 0.000 0.492 86 M N 3.796 123.512 119.600 0.193 0.000 2.356 86 M HA 0.537 5.017 4.480 -0.000 0.000 0.262 86 M C 0.291 176.675 176.300 0.140 0.000 1.097 86 M CA -0.543 54.855 55.300 0.164 0.000 0.991 86 M CB 0.157 32.834 32.600 0.127 0.000 1.450 86 M HN 0.495 nan 8.290 nan 0.000 0.495 87 A N 2.049 124.941 122.820 0.120 0.000 2.401 87 A HA 0.730 5.050 4.320 -0.000 0.000 0.259 87 A C 0.446 178.012 177.584 -0.030 0.000 1.103 87 A CA -0.245 51.772 52.037 -0.033 0.000 0.789 87 A CB 0.156 18.917 19.000 -0.399 0.000 1.035 87 A HN 0.639 nan 8.150 nan 0.000 0.491 88 A N 1.610 124.417 122.820 -0.021 0.000 2.440 88 A HA 0.519 4.839 4.320 -0.000 0.000 0.251 88 A C 1.517 179.080 177.584 -0.034 0.000 1.089 88 A CA 0.533 52.578 52.037 0.015 0.000 0.779 88 A CB -0.506 18.505 19.000 0.019 0.000 1.022 88 A HN 2.720 nan 8.150 nan 0.000 0.492 89 G N 0.995 109.802 108.800 0.011 0.000 2.162 89 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 89 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 89 G C 0.036 174.912 174.900 -0.041 0.000 0.976 89 G CA 0.489 45.585 45.100 -0.006 0.000 0.655 89 G HN 0.848 nan 8.290 nan 0.000 0.533 90 I N 2.304 122.827 120.570 -0.079 0.000 2.355 90 I HA 0.368 4.538 4.170 -0.000 0.000 0.288 90 I C 1.000 177.085 176.117 -0.053 0.000 0.999 90 I CA -0.413 60.838 61.300 -0.082 0.000 1.163 90 I CB 1.663 39.536 38.000 -0.212 0.000 1.316 90 I HN 0.300 nan 8.210 nan 0.000 0.454 91 S N 5.858 121.529 115.700 -0.049 0.000 2.600 91 S HA 0.293 4.763 4.470 -0.000 0.000 0.265 91 S C 1.080 175.633 174.600 -0.078 0.000 1.325 91 S CA -0.625 57.527 58.200 -0.080 0.000 1.002 91 S CB 1.228 64.382 63.200 -0.076 0.000 0.921 91 S HN 0.596 nan 8.310 nan 0.000 0.554 92 L N 0.680 121.836 121.223 -0.111 0.000 2.131 92 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 92 L C 3.080 179.892 176.870 -0.096 0.000 1.092 92 L CA 1.433 56.215 54.840 -0.098 0.000 0.759 92 L CB -0.547 41.438 42.059 -0.124 0.000 0.903 92 L HN 0.846 nan 8.230 nan 0.000 0.435 93 Q N 0.195 119.932 119.800 -0.104 0.000 2.050 93 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 93 Q C 2.400 178.295 176.000 -0.174 0.000 0.980 93 Q CA 1.558 57.291 55.803 -0.115 0.000 0.840 93 Q CB 0.089 28.769 28.738 -0.097 0.000 0.898 93 Q HN 0.391 nan 8.270 nan 0.000 0.424 94 R N -0.064 120.318 120.500 -0.197 0.000 2.081 94 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 94 R C 2.385 178.355 176.300 -0.550 0.000 1.131 94 R CA 1.246 57.118 56.100 -0.381 0.000 0.960 94 R CB -0.365 29.795 30.300 -0.233 0.000 0.856 94 R HN 0.227 nan 8.270 nan 0.000 0.436 95 L N 0.639 121.768 121.223 -0.157 0.000 2.042 95 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 95 L C 2.179 179.010 176.870 -0.065 0.000 1.076 95 L CA 2.080 56.954 54.840 0.057 0.000 0.749 95 L CB -0.703 41.430 42.059 0.123 0.000 0.893 95 L HN 0.164 nan 8.230 nan 0.000 0.432 96 A N -1.363 121.386 122.820 -0.118 0.000 1.978 96 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 96 A C 2.358 179.874 177.584 -0.114 0.000 1.170 96 A CA 2.273 54.253 52.037 -0.096 0.000 0.636 96 A CB -1.322 17.626 19.000 -0.085 0.000 0.810 96 A HN 0.646 nan 8.150 nan 0.000 0.448 97 T N -3.545 110.862 114.554 -0.245 0.000 2.951 97 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 97 T C 1.420 176.042 174.700 -0.129 0.000 1.073 97 T CA 1.298 63.255 62.100 -0.238 0.000 1.134 97 T CB -0.502 68.162 68.868 -0.339 0.000 0.884 97 T HN 0.239 nan 8.240 nan 0.000 0.479 98 F N 0.316 120.284 119.950 0.029 0.000 2.416 98 F HA 0.401 4.928 4.527 -0.000 0.000 0.296 98 F C 2.334 178.157 175.800 0.039 0.000 1.099 98 F CA -0.544 57.479 58.000 0.038 0.000 1.427 98 F CB -0.343 38.684 39.000 0.045 0.000 1.079 98 F HN 0.116 nan 8.300 nan 0.000 0.536 99 V N -1.868 118.149 119.914 0.171 0.000 3.480 99 V HA 0.580 4.700 4.120 -0.000 0.000 0.263 99 V C 0.409 176.569 176.094 0.111 0.000 1.442 99 V CA 0.763 63.133 62.300 0.118 0.000 1.053 99 V CB 0.706 32.470 31.823 -0.099 0.000 0.846 99 V HN 0.351 nan 8.190 nan 0.000 0.440 100 G N 0.110 108.947 108.800 0.061 0.000 2.453 100 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.665 100 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.665 100 G C -0.502 174.404 174.900 0.010 0.000 1.411 100 G CA -0.367 44.763 45.100 0.050 0.000 0.889 100 G HN -0.100 nan 8.290 nan 0.000 0.651 101 Q N 0.239 120.043 119.800 0.007 0.000 2.403 101 Q HA 0.055 4.395 4.340 -0.000 0.000 0.203 101 Q C 1.360 177.359 176.000 -0.003 0.000 0.932 101 Q CA 1.245 57.043 55.803 -0.008 0.000 0.945 101 Q CB 0.420 29.152 28.738 -0.009 0.000 1.045 101 Q HN 0.839 nan 8.270 nan 0.000 0.511 102 D N -0.773 119.633 120.400 0.011 0.000 2.363 102 D HA 0.057 4.697 4.640 -0.000 0.000 0.214 102 D C 0.268 176.575 176.300 0.011 0.000 1.093 102 D CA -0.108 53.900 54.000 0.012 0.000 0.837 102 D CB 0.223 41.036 40.800 0.021 0.000 0.948 102 D HN 0.101 nan 8.370 nan 0.000 0.507 103 L N 0.800 122.025 121.223 0.004 0.000 2.317 103 L HA 0.439 4.779 4.340 -0.000 0.000 0.281 103 L C -2.466 174.392 176.870 -0.019 0.000 1.024 103 L CA -2.315 52.524 54.840 -0.002 0.000 0.810 103 L CB 1.848 43.905 42.059 -0.004 0.000 1.240 103 L HN -0.349 nan 8.230 nan 0.000 0.427 104 P HA 0.205 nan 4.420 nan 0.000 0.267 104 P C -1.121 176.155 177.300 -0.040 0.000 1.209 104 P CA 0.215 63.299 63.100 -0.026 0.000 0.763 104 P CB 0.442 32.131 31.700 -0.018 0.000 0.816 105 L N 3.961 125.155 121.223 -0.049 0.000 2.381 105 L HA 0.577 4.917 4.340 -0.000 0.000 0.268 105 L C -0.437 176.398 176.870 -0.058 0.000 0.997 105 L CA -0.896 53.908 54.840 -0.060 0.000 0.818 105 L CB 1.658 43.676 42.059 -0.069 0.000 1.310 105 L HN 0.144 nan 8.230 nan 0.000 0.416 106 L N 2.368 123.562 121.223 -0.049 0.000 2.388 106 L HA 0.623 4.963 4.340 -0.000 0.000 0.264 106 L C -0.439 176.407 176.870 -0.040 0.000 0.998 106 L CA -0.419 54.394 54.840 -0.046 0.000 0.817 106 L CB 2.197 44.247 42.059 -0.016 0.000 1.338 106 L HN 0.447 nan 8.230 nan 0.000 0.414 107 R N 2.398 122.849 120.500 -0.083 0.000 2.514 107 R HA 0.789 5.129 4.340 -0.000 0.000 0.301 107 R C -0.980 175.405 176.300 0.142 0.000 0.962 107 R CA -0.714 55.356 56.100 -0.050 0.000 0.882 107 R CB 2.139 32.237 30.300 -0.336 0.000 1.143 107 R HN 0.686 nan 8.270 nan 0.000 0.452 108 I N -0.681 120.035 120.570 0.242 0.000 2.740 108 I HA 0.615 4.785 4.170 -0.000 0.000 0.303 108 I C -0.922 175.394 176.117 0.333 0.000 1.044 108 I CA -1.209 60.277 61.300 0.310 0.000 1.064 108 I CB 2.213 40.353 38.000 0.235 0.000 1.249 108 I HN 0.439 nan 8.210 nan 0.000 0.433 109 M N 7.353 127.072 119.600 0.199 0.000 2.007 109 M HA 0.606 5.085 4.480 -0.000 0.000 0.285 109 M C -2.916 173.515 176.300 0.218 0.000 0.893 109 M CA -2.638 52.758 55.300 0.159 0.000 0.925 109 M CB 1.177 33.805 32.600 0.046 0.000 1.568 109 M HN 0.432 nan 8.290 nan 0.000 0.414 110 P HA 0.568 nan 4.420 nan 0.000 0.287 110 P C -1.396 175.995 177.300 0.152 0.000 1.296 110 P CA -0.444 62.806 63.100 0.250 0.000 0.811 110 P CB 1.234 33.073 31.700 0.233 0.000 1.211 111 N N -1.609 117.170 118.700 0.131 0.000 2.697 111 N HA 0.293 5.033 4.740 -0.000 0.000 0.272 111 N C 0.504 176.044 175.510 0.050 0.000 1.381 111 N CA -0.843 52.240 53.050 0.056 0.000 0.797 111 N CB -0.194 38.299 38.487 0.011 0.000 1.523 111 N HN 0.048 nan 8.380 nan 0.000 0.518 112 M N 0.490 120.110 119.600 0.033 0.000 2.446 112 M HA 0.102 4.582 4.480 -0.000 0.000 0.263 112 M C 0.272 176.606 176.300 0.057 0.000 1.066 112 M CA 1.388 56.709 55.300 0.036 0.000 1.087 112 M CB -1.410 31.220 32.600 0.050 0.000 1.406 112 M HN 0.670 nan 8.290 nan 0.000 0.459 113 N N -0.373 118.372 118.700 0.075 0.000 2.520 113 N HA -0.033 4.707 4.740 -0.000 0.000 0.185 113 N C 1.597 177.174 175.510 0.111 0.000 1.068 113 N CA 0.614 53.718 53.050 0.090 0.000 0.911 113 N CB -0.206 38.330 38.487 0.082 0.000 0.961 113 N HN 0.467 nan 8.380 nan 0.000 0.446 114 A N 1.424 124.318 122.820 0.124 0.000 2.042 114 A HA -0.299 4.021 4.320 -0.000 0.000 0.222 114 A C 2.080 179.711 177.584 0.078 0.000 1.167 114 A CA 1.419 53.540 52.037 0.140 0.000 0.649 114 A CB -0.489 18.476 19.000 -0.058 0.000 0.809 114 A HN 0.382 nan 8.150 nan 0.000 0.457 115 Q N -0.837 118.989 119.800 0.043 0.000 2.152 115 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 115 Q C 1.590 177.620 176.000 0.050 0.000 0.985 115 Q CA 1.702 57.524 55.803 0.032 0.000 0.863 115 Q CB -0.384 28.369 28.738 0.025 0.000 0.904 115 Q HN 1.009 nan 8.270 nan 0.000 0.422 116 I N -3.431 117.179 120.570 0.067 0.000 3.877 116 I HA 0.193 4.363 4.170 -0.000 0.000 0.332 116 I C -0.278 175.889 176.117 0.083 0.000 1.525 116 I CA -0.343 60.996 61.300 0.065 0.000 1.146 116 I CB 0.350 38.384 38.000 0.057 0.000 1.137 116 I HN 0.010 nan 8.210 nan 0.000 0.424 117 L N 0.418 121.712 121.223 0.117 0.000 3.717 117 L HA -0.251 4.089 4.340 -0.000 0.000 0.411 117 L C 0.181 177.127 176.870 0.127 0.000 1.233 117 L CA 0.613 55.543 54.840 0.151 0.000 0.917 117 L CB -2.234 39.893 42.059 0.113 0.000 1.902 117 L HN 0.649 nan 8.230 nan 0.000 0.894 118 Q N -0.576 119.304 119.800 0.133 0.000 2.106 118 Q HA 0.230 4.570 4.340 -0.000 0.000 0.273 118 Q C 0.544 176.625 176.000 0.136 0.000 0.853 118 Q CA -0.053 55.816 55.803 0.109 0.000 1.118 118 Q CB 1.497 30.281 28.738 0.078 0.000 1.240 118 Q HN 0.391 nan 8.270 nan 0.000 0.445 119 S N 0.304 116.127 115.700 0.205 0.000 2.563 119 S HA 0.139 4.609 4.470 -0.000 0.000 0.284 119 S C 0.099 174.835 174.600 0.227 0.000 1.331 119 S CA 0.083 58.428 58.200 0.240 0.000 1.047 119 S CB 0.601 64.057 63.200 0.427 0.000 0.859 119 S HN 0.223 nan 8.310 nan 0.000 0.514 120 S N 3.373 119.213 115.700 0.234 0.000 2.532 120 S HA 0.390 4.860 4.470 -0.000 0.000 0.318 120 S C -0.728 174.153 174.600 0.468 0.000 1.083 120 S CA -0.689 57.729 58.200 0.363 0.000 1.131 120 S CB 1.156 64.466 63.200 0.183 0.000 0.973 120 S HN 0.741 nan 8.310 nan 0.000 0.468 121 T N 3.031 117.886 114.554 0.502 0.000 2.786 121 T HA 0.605 4.955 4.350 -0.000 0.000 0.283 121 T C 0.242 175.033 174.700 0.152 0.000 0.992 121 T CA -0.482 61.824 62.100 0.344 0.000 0.954 121 T CB 1.389 70.401 68.868 0.240 0.000 0.934 121 T HN 0.620 nan 8.240 nan 0.000 0.440 122 A N 3.141 125.747 122.820 -0.356 0.000 2.340 122 A HA 0.766 5.086 4.320 -0.000 0.000 0.268 122 A C -0.559 176.942 177.584 -0.139 0.000 1.100 122 A CA -0.481 51.089 52.037 -0.779 0.000 0.803 122 A CB 0.307 18.044 19.000 -2.105 0.000 1.043 122 A HN 0.702 nan 8.150 nan 0.000 0.488 123 L N 1.176 122.428 121.223 0.049 0.000 2.464 123 L HA 0.780 5.120 4.340 -0.000 0.000 0.266 123 L C -0.340 176.656 176.870 0.211 0.000 0.965 123 L CA 0.332 55.282 54.840 0.185 0.000 0.833 123 L CB 2.211 44.311 42.059 0.068 0.000 1.296 123 L HN 0.828 nan 8.230 nan 0.000 0.405 124 T N 2.477 117.108 114.554 0.128 0.000 2.868 124 T HA 0.884 5.234 4.350 -0.000 0.000 0.306 124 T C -0.903 173.748 174.700 -0.081 0.000 1.224 124 T CA -0.050 62.038 62.100 -0.020 0.000 1.012 124 T CB 1.587 70.375 68.868 -0.134 0.000 1.221 124 T HN 0.998 nan 8.240 nan 0.000 0.499 125 G N 2.112 110.868 108.800 -0.074 0.000 2.619 125 G HA2 0.561 4.521 3.960 -0.000 0.000 0.296 125 G HA3 0.561 4.521 3.960 -0.000 0.000 0.296 125 G C -0.628 174.228 174.900 -0.073 0.000 1.334 125 G CA -0.900 44.158 45.100 -0.069 0.000 0.934 125 G HN 0.880 nan 8.290 nan 0.000 0.476 126 N N -0.311 118.347 118.700 -0.070 0.000 2.327 126 N HA 0.375 5.115 4.740 -0.000 0.000 0.257 126 N C 1.535 177.019 175.510 -0.044 0.000 1.281 126 N CA 0.181 53.194 53.050 -0.062 0.000 0.942 126 N CB 0.706 39.155 38.487 -0.063 0.000 1.199 126 N HN 0.562 nan 8.380 nan 0.000 0.532 127 A N -0.237 122.560 122.820 -0.038 0.000 2.024 127 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 127 A C 2.141 179.712 177.584 -0.023 0.000 1.164 127 A CA 0.979 52.999 52.037 -0.028 0.000 0.643 127 A CB -0.942 18.043 19.000 -0.026 0.000 0.806 127 A HN 0.645 nan 8.150 nan 0.000 0.451 128 L N -0.208 121.000 121.223 -0.025 0.000 2.478 128 L HA -0.002 4.338 4.340 -0.000 0.000 0.223 128 L C 0.069 176.928 176.870 -0.018 0.000 1.140 128 L CA -0.124 54.704 54.840 -0.020 0.000 0.842 128 L CB -0.017 42.030 42.059 -0.019 0.000 0.953 128 L HN 0.110 nan 8.230 nan 0.000 0.452 129 V N 0.779 120.680 119.914 -0.022 0.000 2.427 129 V HA 0.056 4.176 4.120 -0.000 0.000 0.268 129 V C 0.779 176.865 176.094 -0.014 0.000 1.046 129 V CA -0.413 61.876 62.300 -0.019 0.000 0.970 129 V CB 0.774 32.583 31.823 -0.024 0.000 1.001 129 V HN 0.336 nan 8.190 nan 0.000 0.476 130 S N 4.979 120.672 115.700 -0.011 0.000 2.600 130 S HA 0.159 4.629 4.470 -0.000 0.000 0.265 130 S C 0.993 175.589 174.600 -0.008 0.000 1.325 130 S CA -0.522 57.673 58.200 -0.008 0.000 1.002 130 S CB 0.950 64.147 63.200 -0.005 0.000 0.921 130 S HN 0.646 nan 8.310 nan 0.000 0.554 131 Q N 1.028 120.825 119.800 -0.006 0.000 2.112 131 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 131 Q C 1.926 177.923 176.000 -0.005 0.000 0.987 131 Q CA 2.092 57.892 55.803 -0.006 0.000 0.858 131 Q CB -0.626 28.109 28.738 -0.005 0.000 0.905 131 Q HN 0.847 nan 8.270 nan 0.000 0.420 132 E N 0.969 121.167 120.200 -0.003 0.000 2.051 132 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 132 E C 1.921 178.520 176.600 -0.002 0.000 0.991 132 E CA 0.681 57.080 56.400 -0.001 0.000 0.799 132 E CB -0.380 29.321 29.700 0.001 0.000 0.748 132 E HN 0.137 nan 8.360 nan 0.000 0.449 133 L N 0.937 122.157 121.223 -0.005 0.000 2.017 133 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 133 L C 2.361 179.226 176.870 -0.009 0.000 1.073 133 L CA 1.980 56.815 54.840 -0.008 0.000 0.745 133 L CB -0.590 41.463 42.059 -0.010 0.000 0.894 133 L HN 0.131 nan 8.230 nan 0.000 0.432 134 Q N -0.894 118.901 119.800 -0.009 0.000 2.084 134 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 134 Q C 2.137 178.131 176.000 -0.010 0.000 0.978 134 Q CA 1.948 57.746 55.803 -0.009 0.000 0.844 134 Q CB -0.241 28.491 28.738 -0.009 0.000 0.898 134 Q HN 0.650 nan 8.270 nan 0.000 0.426 135 A N 0.500 123.315 122.820 -0.009 0.000 1.902 135 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 135 A C 2.055 179.636 177.584 -0.004 0.000 1.181 135 A CA 1.539 53.570 52.037 -0.009 0.000 0.623 135 A CB -0.489 18.507 19.000 -0.006 0.000 0.818 135 A HN 0.350 nan 8.150 nan 0.000 0.443 136 R N -0.819 119.681 120.500 0.000 0.000 2.096 136 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 136 R C 1.987 178.285 176.300 -0.004 0.000 1.127 136 R CA 1.567 57.670 56.100 0.006 0.000 0.968 136 R CB -0.359 29.940 30.300 -0.002 0.000 0.861 136 R HN 0.393 nan 8.270 nan 0.000 0.440 137 V N 0.271 120.178 119.914 -0.011 0.000 2.379 137 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 137 V C 2.344 178.428 176.094 -0.016 0.000 1.044 137 V CA 1.653 63.949 62.300 -0.008 0.000 1.036 137 V CB -0.523 31.300 31.823 0.000 0.000 0.664 137 V HN 0.322 nan 8.190 nan 0.000 0.453 138 R N 0.357 120.842 120.500 -0.025 0.000 2.103 138 R HA -0.238 4.102 4.340 -0.000 0.000 0.242 138 R C 1.978 178.237 176.300 -0.068 0.000 1.142 138 R CA 2.322 58.391 56.100 -0.051 0.000 0.960 138 R CB -0.398 29.874 30.300 -0.046 0.000 0.858 138 R HN 0.486 nan 8.270 nan 0.000 0.439 139 D N 0.281 120.661 120.400 -0.033 0.000 2.123 139 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 139 D C 1.784 178.074 176.300 -0.017 0.000 0.992 139 D CA 0.944 54.934 54.000 -0.016 0.000 0.833 139 D CB -0.120 40.699 40.800 0.031 0.000 0.954 139 D HN 0.133 nan 8.370 nan 0.000 0.455 140 L N 0.627 121.852 121.223 0.002 0.000 2.017 140 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 140 L C 2.675 179.460 176.870 -0.141 0.000 1.073 140 L CA 1.875 56.730 54.840 0.025 0.000 0.745 140 L CB -1.657 40.442 42.059 0.067 0.000 0.894 140 L HN 0.215 nan 8.230 nan 0.000 0.432 141 T N -4.398 110.003 114.554 -0.255 0.000 2.867 141 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 141 T C 1.586 175.825 174.700 -0.769 0.000 1.057 141 T CA 1.123 62.810 62.100 -0.688 0.000 1.136 141 T CB -0.383 68.289 68.868 -0.326 0.000 0.874 141 T HN 0.159 nan 8.240 nan 0.000 0.466 142 D N 1.840 122.019 120.400 -0.368 0.000 2.310 142 D HA -0.044 4.596 4.640 -0.000 0.000 0.212 142 D C 2.371 178.543 176.300 -0.213 0.000 0.965 142 D CA 1.235 55.083 54.000 -0.253 0.000 0.879 142 D CB -0.322 40.391 40.800 -0.144 0.000 0.921 142 D HN 0.669 nan 8.370 nan 0.000 0.510 143 S N -0.048 115.523 115.700 -0.214 0.000 2.481 143 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 143 S C 1.193 175.820 174.600 0.044 0.000 0.996 143 S CA 0.262 58.433 58.200 -0.048 0.000 0.942 143 S CB -0.501 62.737 63.200 0.063 0.000 0.768 143 S HN 0.345 nan 8.310 nan 0.000 0.520 144 F N -1.249 118.725 119.950 0.040 0.000 2.775 144 F HA 0.809 5.336 4.527 0.000 0.000 0.313 144 F C 0.559 176.387 175.800 0.048 0.000 1.121 144 F CA -0.694 57.332 58.000 0.043 0.000 1.206 144 F CB 0.363 39.392 39.000 0.047 0.000 1.052 144 F HN 0.324 nan 8.300 nan 0.000 0.524 145 G N 0.010 108.785 108.800 -0.042 0.000 2.455 145 G HA2 0.354 4.314 3.960 -0.000 0.000 0.223 145 G HA3 0.354 4.314 3.960 -0.000 0.000 0.223 145 G C -1.424 173.432 174.900 -0.072 0.000 1.226 145 G CA -0.306 44.803 45.100 0.014 0.000 0.948 145 G HN 0.169 nan 8.290 nan 0.000 0.478 146 S N -0.755 114.931 115.700 -0.024 0.000 2.722 146 S HA 0.847 5.317 4.470 -0.000 0.000 0.292 146 S C -0.517 174.021 174.600 -0.103 0.000 1.135 146 S CA -0.253 57.884 58.200 -0.106 0.000 1.003 146 S CB 1.681 64.803 63.200 -0.129 0.000 1.067 146 S HN 0.794 nan 8.310 nan 0.000 0.546 147 T N 1.854 116.260 114.554 -0.247 0.000 2.881 147 T HA 0.552 4.902 4.350 -0.000 0.000 0.290 147 T C -1.303 173.216 174.700 -0.302 0.000 1.000 147 T CA -0.299 61.708 62.100 -0.155 0.000 0.978 147 T CB 0.373 69.156 68.868 -0.143 0.000 0.997 147 T HN 0.358 nan 8.240 nan 0.000 0.443 148 F N 1.857 121.772 119.950 -0.058 0.000 2.458 148 F HA 0.367 4.894 4.527 -0.000 0.000 0.336 148 F C 0.552 176.288 175.800 -0.107 0.000 1.114 148 F CA -1.102 56.860 58.000 -0.063 0.000 0.987 148 F CB 1.246 40.234 39.000 -0.020 0.000 1.130 148 F HN 0.420 nan 8.300 nan 0.000 0.458 149 D N 4.697 125.149 120.400 0.087 0.000 2.374 149 D HA 0.184 4.824 4.640 -0.000 0.000 0.240 149 D C -0.752 175.595 176.300 0.078 0.000 1.229 149 D CA 0.063 54.099 54.000 0.060 0.000 0.895 149 D CB 0.175 40.996 40.800 0.035 0.000 1.046 149 D HN 0.165 nan 8.370 nan 0.000 0.498 150 I N 2.480 123.092 120.570 0.069 0.000 2.433 150 I HA 0.174 4.344 4.170 -0.000 0.000 0.292 150 I C 0.688 176.923 176.117 0.197 0.000 1.001 150 I CA -0.810 60.531 61.300 0.069 0.000 1.119 150 I CB 1.365 39.246 38.000 -0.199 0.000 1.289 150 I HN 0.188 nan 8.210 nan 0.000 0.438 151 S N 4.129 119.915 115.700 0.144 0.000 2.568 151 S HA 0.010 4.480 4.470 -0.000 0.000 0.282 151 S C 1.368 176.083 174.600 0.193 0.000 1.338 151 S CA -0.204 58.069 58.200 0.122 0.000 1.045 151 S CB 0.842 64.090 63.200 0.079 0.000 0.873 151 S HN 0.638 nan 8.310 nan 0.000 0.516 152 E N 2.042 122.272 120.200 0.050 0.000 2.153 152 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 152 E C 1.823 178.474 176.600 0.085 0.000 0.988 152 E CA 1.260 57.630 56.400 -0.050 0.000 0.811 152 E CB -0.051 29.528 29.700 -0.201 0.000 0.746 152 E HN 0.692 nan 8.360 nan 0.000 0.466 153 K N -0.063 120.380 120.400 0.072 0.000 2.360 153 K HA -0.133 4.187 4.320 -0.000 0.000 0.201 153 K C 0.824 177.492 176.600 0.112 0.000 1.046 153 K CA 1.547 57.877 56.287 0.071 0.000 0.945 153 K CB 0.164 32.691 32.500 0.045 0.000 0.750 153 K HN -0.013 nan 8.250 nan 0.000 0.464 154 D N -0.243 120.255 120.400 0.163 0.000 2.349 154 D HA 0.061 4.701 4.640 -0.000 0.000 0.214 154 D C 0.868 177.287 176.300 0.197 0.000 1.063 154 D CA 0.023 54.114 54.000 0.152 0.000 0.847 154 D CB 0.021 40.891 40.800 0.117 0.000 0.933 154 D HN 0.100 nan 8.370 nan 0.000 0.513 155 F N 1.682 121.650 119.950 0.031 0.000 2.171 155 F HA -0.124 4.403 4.527 -0.000 0.000 0.300 155 F C 1.950 177.802 175.800 0.088 0.000 1.090 155 F CA 1.028 59.054 58.000 0.044 0.000 1.293 155 F CB 0.065 39.065 39.000 0.000 0.000 1.013 155 F HN -0.117 nan 8.300 nan 0.000 0.486 156 D N -0.906 119.615 120.400 0.203 0.000 2.117 156 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 156 D C 2.294 178.643 176.300 0.083 0.000 0.982 156 D CA 1.757 55.831 54.000 0.123 0.000 0.828 156 D CB -0.721 40.132 40.800 0.089 0.000 0.967 156 D HN 0.179 nan 8.370 nan 0.000 0.464 157 T N 0.507 115.106 114.554 0.075 0.000 2.708 157 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 157 T C 1.788 176.493 174.700 0.008 0.000 1.037 157 T CA 0.701 62.823 62.100 0.036 0.000 1.146 157 T CB -0.546 68.343 68.868 0.035 0.000 0.865 157 T HN 0.121 nan 8.240 nan 0.000 0.435 158 F N 1.947 121.814 119.950 -0.138 0.000 2.134 158 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 158 F C 2.509 178.191 175.800 -0.197 0.000 1.097 158 F CA 1.353 59.214 58.000 -0.231 0.000 1.264 158 F CB -0.693 38.072 39.000 -0.393 0.000 1.001 158 F HN 0.073 nan 8.300 nan 0.000 0.479 159 T N 0.388 114.994 114.554 0.087 0.000 2.653 159 T HA -0.299 4.051 4.350 -0.000 0.000 0.268 159 T C 2.125 176.788 174.700 -0.061 0.000 1.035 159 T CA 1.615 63.736 62.100 0.034 0.000 1.154 159 T CB -0.835 68.076 68.868 0.071 0.000 0.862 159 T HN 0.403 nan 8.240 nan 0.000 0.441 160 A N 0.934 123.724 122.820 -0.049 0.000 1.872 160 A HA 0.115 4.434 4.320 -0.000 0.000 0.214 160 A C 2.319 179.833 177.584 -0.117 0.000 1.187 160 A CA 1.006 53.023 52.037 -0.032 0.000 0.614 160 A CB -0.729 18.285 19.000 0.024 0.000 0.826 160 A HN 0.473 nan 8.150 nan 0.000 0.442 161 L N -1.533 119.559 121.223 -0.218 0.000 2.141 161 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 161 L C 2.615 179.220 176.870 -0.440 0.000 1.094 161 L CA 1.163 55.817 54.840 -0.310 0.000 0.763 161 L CB -0.259 41.576 42.059 -0.373 0.000 0.908 161 L HN 0.492 nan 8.230 nan 0.000 0.437 162 A N -1.268 121.202 122.820 -0.584 0.000 2.066 162 A HA 0.306 4.626 4.320 -0.000 0.000 0.198 162 A C 2.105 179.500 177.584 -0.315 0.000 1.405 162 A CA 0.612 52.304 52.037 -0.574 0.000 0.973 162 A CB -0.305 18.055 19.000 -1.067 0.000 1.026 162 A HN 0.286 nan 8.150 nan 0.000 0.474 163 G N -0.574 108.084 108.800 -0.237 0.000 2.441 163 G HA2 0.092 4.052 3.960 -0.000 0.000 0.212 163 G HA3 0.092 4.052 3.960 -0.000 0.000 0.212 163 G C 1.573 176.373 174.900 -0.166 0.000 1.164 163 G CA 1.395 46.426 45.100 -0.115 0.000 0.811 163 G HN 0.407 nan 8.290 nan 0.000 0.535 164 S N 0.766 116.324 115.700 -0.237 0.000 2.470 164 S HA -0.022 4.448 4.470 -0.000 0.000 0.222 164 S C 2.644 176.782 174.600 -0.770 0.000 1.024 164 S CA 1.013 58.972 58.200 -0.402 0.000 0.931 164 S CB 0.039 63.058 63.200 -0.302 0.000 0.791 164 S HN 0.552 nan 8.310 nan 0.000 0.513 165 S N 2.467 117.823 115.700 -0.572 0.000 2.419 165 S HA -0.002 4.468 4.470 -0.000 0.000 0.233 165 S C -0.969 173.369 174.600 -0.437 0.000 1.016 165 S CA 0.841 58.732 58.200 -0.514 0.000 0.974 165 S CB -1.709 61.348 63.200 -0.239 0.000 0.786 165 S HN 0.298 nan 8.310 nan 0.000 0.492 166 P HA -0.038 nan 4.420 nan 0.000 0.216 166 P C 1.764 178.828 177.300 -0.393 0.000 1.153 166 P CA 1.844 64.697 63.100 -0.412 0.000 0.858 166 P CB -0.335 31.235 31.700 -0.217 0.000 0.789 167 A N -1.476 121.199 122.820 -0.242 0.000 1.933 167 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 167 A C 1.872 179.496 177.584 0.068 0.000 1.175 167 A CA 1.504 53.528 52.037 -0.021 0.000 0.628 167 A CB -1.782 17.168 19.000 -0.084 0.000 0.814 167 A HN 0.138 nan 8.150 nan 0.000 0.444 168 Y N -0.354 119.930 120.300 -0.027 0.000 2.263 168 Y HA -0.001 4.549 4.550 -0.000 0.000 0.292 168 Y C 2.121 178.010 175.900 -0.019 0.000 1.130 168 Y CA 0.112 58.200 58.100 -0.021 0.000 1.179 168 Y CB -1.050 37.376 38.460 -0.057 0.000 0.998 168 Y HN 0.217 nan 8.280 nan 0.000 0.532 169 I N -1.123 119.438 120.570 -0.015 0.000 2.179 169 I HA -0.344 3.826 4.170 -0.000 0.000 0.242 169 I C 2.001 178.119 176.117 0.002 0.000 1.088 169 I CA 1.456 62.706 61.300 -0.083 0.000 1.357 169 I CB -0.576 37.243 38.000 -0.301 0.000 1.051 169 I HN 0.071 nan 8.210 nan 0.000 0.409 170 Y N -0.019 120.334 120.300 0.088 0.000 2.165 170 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 170 Y C 2.303 178.259 175.900 0.093 0.000 1.155 170 Y CA 1.111 59.255 58.100 0.073 0.000 1.164 170 Y CB -0.907 37.574 38.460 0.035 0.000 0.978 170 Y HN 0.116 nan 8.280 nan 0.000 0.513 171 L N -1.070 120.313 121.223 0.265 0.000 2.046 171 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 171 L C 2.244 179.224 176.870 0.183 0.000 1.077 171 L CA 1.472 56.431 54.840 0.199 0.000 0.747 171 L CB -0.949 41.226 42.059 0.193 0.000 0.896 171 L HN 0.185 nan 8.230 nan 0.000 0.432 172 F N -0.074 119.911 119.950 0.059 0.000 2.102 172 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 172 F C 2.222 178.040 175.800 0.030 0.000 1.105 172 F CA 1.838 59.855 58.000 0.028 0.000 1.239 172 F CB -0.276 38.728 39.000 0.008 0.000 0.991 172 F HN 0.048 nan 8.300 nan 0.000 0.474 173 I N 0.193 120.822 120.570 0.098 0.000 2.163 173 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 173 I C 2.397 178.488 176.117 -0.043 0.000 1.085 173 I CA 1.867 63.167 61.300 0.001 0.000 1.347 173 I CB -0.520 37.560 38.000 0.134 0.000 1.044 173 I HN 0.180 nan 8.210 nan 0.000 0.408 174 E N 1.429 121.642 120.200 0.023 0.000 2.110 174 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 174 E C 2.070 178.642 176.600 -0.046 0.000 0.988 174 E CA 1.598 58.000 56.400 0.003 0.000 0.804 174 E CB -0.136 29.588 29.700 0.040 0.000 0.745 174 E HN 0.423 nan 8.360 nan 0.000 0.458 175 A N 0.567 123.340 122.820 -0.077 0.000 1.877 175 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 175 A C 2.302 179.788 177.584 -0.163 0.000 1.186 175 A CA 1.567 53.537 52.037 -0.112 0.000 0.620 175 A CB -0.803 18.125 19.000 -0.120 0.000 0.822 175 A HN 0.353 nan 8.150 nan 0.000 0.443 176 L N -0.835 120.230 121.223 -0.263 0.000 2.017 176 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 176 L C 3.121 179.915 176.870 -0.127 0.000 1.073 176 L CA 1.160 55.861 54.840 -0.233 0.000 0.745 176 L CB -0.563 41.309 42.059 -0.311 0.000 0.894 176 L HN 0.435 nan 8.230 nan 0.000 0.432 177 A N -0.188 122.572 122.820 -0.099 0.000 1.902 177 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 177 A C 2.301 179.857 177.584 -0.048 0.000 1.181 177 A CA 1.914 53.916 52.037 -0.059 0.000 0.623 177 A CB -0.383 18.594 19.000 -0.039 0.000 0.818 177 A HN 0.208 nan 8.150 nan 0.000 0.443 178 K N -0.200 120.171 120.400 -0.050 0.000 2.097 178 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 178 K C 2.042 178.619 176.600 -0.039 0.000 1.050 178 K CA 1.219 57.483 56.287 -0.037 0.000 0.938 178 K CB -0.374 32.106 32.500 -0.033 0.000 0.718 178 K HN 0.400 nan 8.250 nan 0.000 0.442 179 A N 0.002 122.790 122.820 -0.053 0.000 1.930 179 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 179 A C 2.325 179.886 177.584 -0.039 0.000 1.175 179 A CA 1.813 53.822 52.037 -0.048 0.000 0.627 179 A CB -1.147 17.815 19.000 -0.064 0.000 0.815 179 A HN 0.436 nan 8.150 nan 0.000 0.443 180 G N -0.329 108.445 108.800 -0.043 0.000 2.421 180 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 180 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 180 G C 1.510 176.395 174.900 -0.025 0.000 1.171 180 G CA 1.295 46.376 45.100 -0.032 0.000 0.775 180 G HN 0.317 nan 8.290 nan 0.000 0.543 181 V N 0.982 120.881 119.914 -0.025 0.000 2.287 181 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 181 V C 2.656 178.740 176.094 -0.017 0.000 1.053 181 V CA 2.334 64.623 62.300 -0.019 0.000 1.027 181 V CB -0.532 31.280 31.823 -0.018 0.000 0.646 181 V HN 0.440 nan 8.190 nan 0.000 0.447 182 K N 0.339 120.728 120.400 -0.019 0.000 2.074 182 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 182 K C 1.376 177.968 176.600 -0.014 0.000 1.048 182 K CA 1.817 58.095 56.287 -0.016 0.000 0.926 182 K CB -0.148 32.341 32.500 -0.017 0.000 0.713 182 K HN 0.473 nan 8.250 nan 0.000 0.444 183 N N -0.579 118.111 118.700 -0.016 0.000 2.320 183 N HA 0.064 4.804 4.740 -0.000 0.000 0.237 183 N C 0.144 175.646 175.510 -0.012 0.000 1.129 183 N CA 0.804 53.846 53.050 -0.013 0.000 0.854 183 N CB 1.358 39.836 38.487 -0.015 0.000 1.083 183 N HN 0.477 nan 8.380 nan 0.000 0.504 184 G N 0.788 109.581 108.800 -0.012 0.000 2.176 184 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.232 184 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.232 184 G C -0.012 174.882 174.900 -0.010 0.000 0.986 184 G CA -0.432 44.662 45.100 -0.010 0.000 0.643 184 G HN 0.307 nan 8.290 nan 0.000 0.522 185 I N 1.833 122.395 120.570 -0.013 0.000 2.339 185 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 185 I C -2.049 174.060 176.117 -0.013 0.000 0.994 185 I CA -2.363 58.929 61.300 -0.013 0.000 1.191 185 I CB 1.741 39.733 38.000 -0.014 0.000 1.343 185 I HN -0.177 nan 8.210 nan 0.000 0.458 186 P HA -0.064 nan 4.420 nan 0.000 0.264 186 P C 0.461 177.753 177.300 -0.013 0.000 1.179 186 P CA 0.035 63.129 63.100 -0.011 0.000 0.763 186 P CB 0.700 32.395 31.700 -0.009 0.000 0.806 187 K N 4.573 124.965 120.400 -0.013 0.000 2.059 187 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 187 K C 1.843 178.435 176.600 -0.014 0.000 1.050 187 K CA 2.391 58.669 56.287 -0.015 0.000 0.927 187 K CB -1.140 31.351 32.500 -0.014 0.000 0.714 187 K HN 0.438 nan 8.250 nan 0.000 0.447 188 A N 0.570 123.383 122.820 -0.012 0.000 1.883 188 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 188 A C 2.151 179.730 177.584 -0.009 0.000 1.186 188 A CA 2.325 54.356 52.037 -0.010 0.000 0.624 188 A CB -0.710 18.285 19.000 -0.009 0.000 0.822 188 A HN 0.432 nan 8.150 nan 0.000 0.444 189 K N -0.046 120.349 120.400 -0.009 0.000 2.057 189 K HA 0.025 4.345 4.320 -0.000 0.000 0.206 189 K C 2.017 178.611 176.600 -0.010 0.000 1.050 189 K CA 1.644 57.926 56.287 -0.008 0.000 0.935 189 K CB -0.521 31.974 32.500 -0.008 0.000 0.715 189 K HN 0.306 nan 8.250 nan 0.000 0.439 190 A N 0.868 123.680 122.820 -0.014 0.000 1.908 190 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 190 A C 2.217 179.790 177.584 -0.018 0.000 1.181 190 A CA 1.709 53.735 52.037 -0.019 0.000 0.627 190 A CB -0.757 18.228 19.000 -0.024 0.000 0.818 190 A HN 0.360 nan 8.150 nan 0.000 0.445 191 L N -0.995 120.220 121.223 -0.013 0.000 2.093 191 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 191 L C 2.667 179.537 176.870 0.001 0.000 1.085 191 L CA 1.618 56.455 54.840 -0.006 0.000 0.755 191 L CB -0.370 41.686 42.059 -0.004 0.000 0.904 191 L HN 0.614 nan 8.230 nan 0.000 0.435 192 E N 0.833 121.032 120.200 -0.001 0.000 2.051 192 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 192 E C 2.294 178.895 176.600 0.001 0.000 0.991 192 E CA 1.361 57.762 56.400 0.002 0.000 0.799 192 E CB -0.021 29.678 29.700 -0.000 0.000 0.748 192 E HN 0.461 nan 8.360 nan 0.000 0.449 193 I N 1.047 121.615 120.570 -0.004 0.000 2.179 193 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 193 I C 2.690 178.804 176.117 -0.006 0.000 1.088 193 I CA 1.261 62.558 61.300 -0.005 0.000 1.357 193 I CB -0.385 37.609 38.000 -0.009 0.000 1.051 193 I HN 0.178 nan 8.210 nan 0.000 0.409 194 V N -2.064 117.844 119.914 -0.010 0.000 2.379 194 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 194 V C 2.297 178.396 176.094 0.008 0.000 1.044 194 V CA 2.139 64.431 62.300 -0.012 0.000 1.036 194 V CB -1.332 30.467 31.823 -0.040 0.000 0.664 194 V HN 0.346 nan 8.190 nan 0.000 0.453 195 T N 0.053 114.617 114.554 0.018 0.000 2.720 195 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 195 T C 1.944 176.658 174.700 0.024 0.000 1.037 195 T CA 2.335 64.456 62.100 0.035 0.000 1.144 195 T CB -0.337 68.556 68.868 0.042 0.000 0.864 195 T HN 0.621 nan 8.240 nan 0.000 0.444 196 Q N 0.186 119.994 119.800 0.014 0.000 2.084 196 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 196 Q C 2.421 178.422 176.000 0.003 0.000 0.978 196 Q CA 1.525 57.333 55.803 0.008 0.000 0.844 196 Q CB -0.153 28.588 28.738 0.005 0.000 0.898 196 Q HN 0.455 nan 8.270 nan 0.000 0.426 197 T N -0.334 114.221 114.554 0.001 0.000 2.821 197 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 197 T C 1.806 176.503 174.700 -0.005 0.000 1.046 197 T CA 1.227 63.324 62.100 -0.004 0.000 1.139 197 T CB -0.172 68.694 68.868 -0.003 0.000 0.871 197 T HN 0.068 nan 8.240 nan 0.000 0.454 198 V N 1.451 121.371 119.914 0.011 0.000 2.261 198 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 198 V C 2.507 178.595 176.094 -0.009 0.000 1.047 198 V CA 1.420 63.730 62.300 0.017 0.000 1.015 198 V CB -0.719 31.135 31.823 0.051 0.000 0.642 198 V HN 0.401 nan 8.190 nan 0.000 0.446 199 L N 0.007 121.229 121.223 -0.002 0.000 1.990 199 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 199 L C 2.712 179.568 176.870 -0.024 0.000 1.072 199 L CA 2.029 56.864 54.840 -0.009 0.000 0.755 199 L CB -0.741 41.320 42.059 0.004 0.000 0.889 199 L HN 0.394 nan 8.230 nan 0.000 0.432 200 A N -1.132 121.673 122.820 -0.025 0.000 1.902 200 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 200 A C 2.452 179.993 177.584 -0.072 0.000 1.181 200 A CA 2.082 54.098 52.037 -0.035 0.000 0.623 200 A CB -0.659 18.327 19.000 -0.024 0.000 0.818 200 A HN 0.424 nan 8.150 nan 0.000 0.443 201 S N -0.011 115.635 115.700 -0.091 0.000 2.356 201 S HA -0.076 4.394 4.470 -0.000 0.000 0.223 201 S C 2.311 176.793 174.600 -0.198 0.000 1.032 201 S CA 1.290 59.389 58.200 -0.168 0.000 1.005 201 S CB -0.516 62.600 63.200 -0.140 0.000 0.867 201 S HN 0.810 nan 8.310 nan 0.000 0.449 202 A N 1.463 124.208 122.820 -0.125 0.000 1.933 202 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 202 A C 2.300 179.831 177.584 -0.088 0.000 1.175 202 A CA 1.812 53.783 52.037 -0.110 0.000 0.628 202 A CB -0.759 18.196 19.000 -0.075 0.000 0.814 202 A HN 0.476 nan 8.150 nan 0.000 0.444 203 S N 0.528 116.189 115.700 -0.065 0.000 2.368 203 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 203 S C 1.973 176.551 174.600 -0.036 0.000 1.029 203 S CA 1.165 59.343 58.200 -0.035 0.000 0.988 203 S CB -0.494 62.695 63.200 -0.019 0.000 0.838 203 S HN 0.689 nan 8.310 nan 0.000 0.462 204 N N 1.810 120.463 118.700 -0.078 0.000 2.043 204 N HA -0.089 4.651 4.740 -0.000 0.000 0.193 204 N C 1.714 177.200 175.510 -0.041 0.000 1.037 204 N CA 1.053 54.065 53.050 -0.064 0.000 0.851 204 N CB -0.718 37.673 38.487 -0.160 0.000 1.027 204 N HN 0.278 nan 8.380 nan 0.000 0.422 205 L N 1.823 122.918 121.223 -0.213 0.000 2.013 205 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 205 L C 2.290 179.195 176.870 0.058 0.000 1.073 205 L CA 1.956 56.750 54.840 -0.076 0.000 0.753 205 L CB -0.944 41.016 42.059 -0.164 0.000 0.890 205 L HN 0.220 nan 8.230 nan 0.000 0.432 206 K N -1.301 119.107 120.400 0.013 0.000 2.103 206 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 206 K C 1.523 178.154 176.600 0.052 0.000 1.048 206 K CA 1.896 58.201 56.287 0.031 0.000 0.930 206 K CB -0.198 32.310 32.500 0.014 0.000 0.716 206 K HN 0.627 nan 8.250 nan 0.000 0.444 207 T N -2.182 112.408 114.554 0.060 0.000 3.086 207 T HA 0.133 4.483 4.350 -0.000 0.000 0.250 207 T C 0.606 175.356 174.700 0.085 0.000 1.074 207 T CA -0.447 61.690 62.100 0.061 0.000 0.988 207 T CB 0.479 69.375 68.868 0.047 0.000 0.988 207 T HN 0.037 nan 8.240 nan 0.000 0.530 208 S N 0.945 116.724 115.700 0.131 0.000 2.651 208 S HA 0.490 4.960 4.470 -0.000 0.000 0.291 208 S C 1.319 175.977 174.600 0.096 0.000 1.141 208 S CA -0.207 58.080 58.200 0.145 0.000 1.027 208 S CB 1.496 64.880 63.200 0.308 0.000 1.043 208 S HN 0.418 nan 8.310 nan 0.000 0.530 209 S N 1.982 117.708 115.700 0.042 0.000 2.524 209 S HA 0.176 4.646 4.470 -0.000 0.000 0.216 209 S C 0.471 175.070 174.600 -0.001 0.000 0.987 209 S CA -0.204 58.009 58.200 0.021 0.000 0.909 209 S CB -0.262 62.938 63.200 0.002 0.000 0.781 209 S HN 0.762 nan 8.310 nan 0.000 0.521 210 Q N 2.743 122.513 119.800 -0.051 0.000 2.352 210 Q HA 0.297 4.637 4.340 -0.000 0.000 0.260 210 Q C 0.287 176.303 176.000 0.026 0.000 0.976 210 Q CA -0.146 55.569 55.803 -0.147 0.000 0.881 210 Q CB 0.862 29.243 28.738 -0.595 0.000 1.235 210 Q HN 0.595 nan 8.270 nan 0.000 0.419 211 S N 1.706 117.426 115.700 0.032 0.000 2.614 211 S HA 0.171 4.641 4.470 -0.000 0.000 0.265 211 S C -1.926 172.810 174.600 0.226 0.000 1.303 211 S CA -1.247 57.023 58.200 0.117 0.000 1.000 211 S CB 0.816 64.073 63.200 0.094 0.000 0.935 211 S HN 0.339 nan 8.310 nan 0.000 0.551 212 P HA -0.177 nan 4.420 nan 0.000 0.216 212 P C 1.358 178.703 177.300 0.074 0.000 1.157 212 P CA 1.539 64.708 63.100 0.116 0.000 0.880 212 P CB -0.144 31.520 31.700 -0.060 0.000 0.791 213 H N -0.806 118.320 119.070 0.092 0.000 2.387 213 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 213 H C 1.569 176.927 175.328 0.050 0.000 1.090 213 H CA 1.387 57.472 56.048 0.061 0.000 1.332 213 H CB -0.662 29.118 29.762 0.030 0.000 1.386 213 H HN 0.159 nan 8.280 nan 0.000 0.516 214 D N 0.337 120.814 120.400 0.127 0.000 2.104 214 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 214 D C 2.139 178.416 176.300 -0.038 0.000 0.994 214 D CA 0.858 54.853 54.000 -0.009 0.000 0.830 214 D CB -0.603 40.120 40.800 -0.129 0.000 0.959 214 D HN 0.234 nan 8.370 nan 0.000 0.452 215 F N 0.911 120.872 119.950 0.020 0.000 2.126 215 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 215 F C 2.467 178.273 175.800 0.011 0.000 1.096 215 F CA 0.585 58.590 58.000 0.008 0.000 1.255 215 F CB -0.467 38.529 39.000 -0.008 0.000 0.997 215 F HN -0.051 nan 8.300 nan 0.000 0.479 216 I N -0.247 120.444 120.570 0.201 0.000 2.179 216 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 216 I C 2.056 178.238 176.117 0.108 0.000 1.088 216 I CA 1.381 62.758 61.300 0.128 0.000 1.357 216 I CB -0.521 37.538 38.000 0.099 0.000 1.051 216 I HN 0.047 nan 8.210 nan 0.000 0.409 217 D N 1.125 121.584 120.400 0.099 0.000 2.123 217 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 217 D C 2.254 178.581 176.300 0.045 0.000 0.992 217 D CA 1.698 55.734 54.000 0.061 0.000 0.833 217 D CB -0.230 40.593 40.800 0.038 0.000 0.954 217 D HN 0.386 nan 8.370 nan 0.000 0.455 218 A N 0.422 123.268 122.820 0.044 0.000 1.902 218 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 218 A C 2.351 179.971 177.584 0.060 0.000 1.181 218 A CA 1.005 53.065 52.037 0.038 0.000 0.623 218 A CB -0.596 18.420 19.000 0.027 0.000 0.818 218 A HN 0.220 nan 8.150 nan 0.000 0.443 219 I N -0.903 119.718 120.570 0.084 0.000 2.584 219 I HA -0.109 4.061 4.170 -0.000 0.000 0.255 219 I C 0.495 176.644 176.117 0.053 0.000 1.145 219 I CA 0.149 61.493 61.300 0.074 0.000 1.462 219 I CB -0.078 37.974 38.000 0.087 0.000 1.102 219 I HN 0.160 nan 8.210 nan 0.000 0.433 220 C N 2.758 122.090 119.300 0.053 0.000 2.896 220 C HA 0.146 4.606 4.460 -0.000 0.000 0.499 220 C C 1.081 176.090 174.990 0.032 0.000 1.022 220 C CA -0.646 58.398 59.018 0.042 0.000 1.127 220 C CB -2.326 25.442 27.740 0.047 0.000 1.452 220 C HN 0.287 nan 8.230 nan 0.000 0.580 221 S N 4.151 119.868 115.700 0.029 0.000 2.593 221 S HA 0.038 4.508 4.470 -0.000 0.000 0.300 221 S C -2.080 172.531 174.600 0.019 0.000 1.267 221 S CA -0.293 57.920 58.200 0.022 0.000 1.065 221 S CB -0.060 63.151 63.200 0.020 0.000 0.807 221 S HN 0.494 nan 8.310 nan 0.000 0.499 222 P HA 0.195 nan 4.420 nan 0.000 0.264 222 P C 0.900 178.207 177.300 0.012 0.000 1.193 222 P CA 0.646 63.754 63.100 0.013 0.000 0.763 222 P CB 0.138 31.844 31.700 0.011 0.000 0.810 223 G N 2.068 110.875 108.800 0.012 0.000 2.203 223 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.263 223 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.263 223 G C 0.595 175.502 174.900 0.011 0.000 1.012 223 G CA 0.040 45.146 45.100 0.010 0.000 0.749 223 G HN 0.879 nan 8.290 nan 0.000 0.512 224 G N -1.584 107.224 108.800 0.014 0.000 2.671 224 G HA2 0.655 4.615 3.960 -0.000 0.000 0.275 224 G HA3 0.655 4.615 3.960 -0.000 0.000 0.275 224 G C 1.224 176.133 174.900 0.015 0.000 1.368 224 G CA 0.857 45.966 45.100 0.014 0.000 1.044 224 G HN 1.025 nan 8.290 nan 0.000 0.543 225 T N -3.417 111.145 114.554 0.014 0.000 2.937 225 T HA -0.066 4.284 4.350 -0.000 0.000 0.260 225 T C 2.174 176.884 174.700 0.017 0.000 1.051 225 T CA 2.067 64.174 62.100 0.013 0.000 1.141 225 T CB -0.660 68.214 68.868 0.010 0.000 0.879 225 T HN 0.295 nan 8.240 nan 0.000 0.459 226 T N 2.256 116.823 114.554 0.021 0.000 2.708 226 T HA 0.013 4.363 4.350 -0.000 0.000 0.266 226 T C 1.793 176.511 174.700 0.030 0.000 1.037 226 T CA 1.255 63.371 62.100 0.027 0.000 1.146 226 T CB -0.515 68.373 68.868 0.033 0.000 0.865 226 T HN 0.287 nan 8.240 nan 0.000 0.435 227 I N 1.708 122.295 120.570 0.029 0.000 2.361 227 I HA -0.041 4.129 4.170 -0.000 0.000 0.251 227 I C 2.453 178.585 176.117 0.026 0.000 1.133 227 I CA 0.695 62.013 61.300 0.030 0.000 1.413 227 I CB -0.812 37.204 38.000 0.028 0.000 1.073 227 I HN 0.187 nan 8.210 nan 0.000 0.424 228 A N 0.141 122.973 122.820 0.021 0.000 1.877 228 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 228 A C 2.447 180.043 177.584 0.019 0.000 1.186 228 A CA 1.661 53.709 52.037 0.017 0.000 0.620 228 A CB -1.697 17.311 19.000 0.013 0.000 0.822 228 A HN 0.475 nan 8.150 nan 0.000 0.443 229 G N -0.603 108.209 108.800 0.020 0.000 2.408 229 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.217 229 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.217 229 G C 1.500 176.419 174.900 0.031 0.000 1.150 229 G CA 1.111 46.224 45.100 0.022 0.000 0.776 229 G HN 0.434 nan 8.290 nan 0.000 0.542 230 L N 0.060 121.304 121.223 0.036 0.000 2.056 230 L HA 0.111 4.451 4.340 -0.000 0.000 0.207 230 L C 2.655 179.549 176.870 0.040 0.000 1.078 230 L CA 1.301 56.167 54.840 0.044 0.000 0.749 230 L CB -0.186 41.903 42.059 0.050 0.000 0.901 230 L HN 0.064 nan 8.230 nan 0.000 0.433 231 M N -0.940 118.680 119.600 0.033 0.000 2.296 231 M HA -0.156 4.323 4.480 -0.000 0.000 0.265 231 M C 2.141 178.455 176.300 0.024 0.000 1.064 231 M CA 1.201 56.518 55.300 0.027 0.000 1.109 231 M CB -0.940 31.673 32.600 0.022 0.000 1.396 231 M HN 0.301 nan 8.290 nan 0.000 0.430 232 E N 0.521 120.735 120.200 0.023 0.000 2.152 232 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 232 E C 2.014 178.629 176.600 0.025 0.000 0.983 232 E CA 0.900 57.312 56.400 0.021 0.000 0.818 232 E CB -0.198 29.512 29.700 0.017 0.000 0.758 232 E HN 0.466 nan 8.360 nan 0.000 0.467 233 L N 0.556 121.799 121.223 0.034 0.000 2.017 233 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 233 L C 2.430 179.321 176.870 0.034 0.000 1.073 233 L CA 1.333 56.199 54.840 0.042 0.000 0.745 233 L CB -0.507 41.585 42.059 0.056 0.000 0.894 233 L HN 0.183 nan 8.230 nan 0.000 0.432 234 E N 0.027 120.247 120.200 0.033 0.000 2.038 234 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 234 E C 2.140 178.752 176.600 0.019 0.000 1.000 234 E CA 1.241 57.658 56.400 0.028 0.000 0.803 234 E CB -0.346 29.372 29.700 0.029 0.000 0.750 234 E HN 0.358 nan 8.360 nan 0.000 0.448 235 R N 0.535 121.045 120.500 0.018 0.000 2.096 235 R HA -0.119 4.221 4.340 -0.000 0.000 0.240 235 R C 2.356 178.663 176.300 0.011 0.000 1.139 235 R CA 1.331 57.439 56.100 0.013 0.000 0.952 235 R CB -0.231 30.076 30.300 0.011 0.000 0.854 235 R HN 0.143 nan 8.270 nan 0.000 0.436 236 L N -0.717 120.515 121.223 0.014 0.000 2.591 236 L HA 0.218 4.558 4.340 -0.000 0.000 0.228 236 L C 0.857 177.733 176.870 0.011 0.000 1.133 236 L CA 0.421 55.268 54.840 0.012 0.000 0.880 236 L CB 0.505 42.573 42.059 0.014 0.000 1.033 236 L HN 0.621 nan 8.230 nan 0.000 0.450 237 G N 0.688 109.495 108.800 0.012 0.000 2.255 237 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.239 237 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.239 237 G C 0.608 175.511 174.900 0.005 0.000 1.083 237 G CA 0.338 45.443 45.100 0.007 0.000 0.826 237 G HN 0.259 nan 8.290 nan 0.000 0.493 238 L N 0.099 121.332 121.223 0.016 0.000 1.990 238 L HA -0.065 4.275 4.340 -0.000 0.000 0.213 238 L C 2.790 179.652 176.870 -0.013 0.000 1.072 238 L CA 3.496 58.346 54.840 0.015 0.000 0.755 238 L CB -0.643 41.439 42.059 0.038 0.000 0.889 238 L HN 0.349 nan 8.230 nan 0.000 0.432 239 T N -0.213 114.334 114.554 -0.012 0.000 2.708 239 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 239 T C 1.905 176.587 174.700 -0.029 0.000 1.037 239 T CA 1.314 63.400 62.100 -0.024 0.000 1.146 239 T CB -0.587 68.281 68.868 -0.000 0.000 0.865 239 T HN 0.558 nan 8.240 nan 0.000 0.435 240 A N 1.223 124.031 122.820 -0.019 0.000 1.940 240 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 240 A C 2.544 180.106 177.584 -0.037 0.000 1.176 240 A CA 2.143 54.166 52.037 -0.024 0.000 0.631 240 A CB -1.266 17.725 19.000 -0.015 0.000 0.814 240 A HN 0.468 nan 8.150 nan 0.000 0.446 241 T N -0.412 114.119 114.554 -0.038 0.000 2.674 241 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 241 T C 1.917 176.564 174.700 -0.089 0.000 1.039 241 T CA 1.617 63.685 62.100 -0.054 0.000 1.150 241 T CB -0.446 68.400 68.868 -0.036 0.000 0.864 241 T HN 0.166 nan 8.240 nan 0.000 0.427 242 V N 1.294 121.153 119.914 -0.092 0.000 2.287 242 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 242 V C 2.713 178.735 176.094 -0.120 0.000 1.053 242 V CA 2.115 64.339 62.300 -0.127 0.000 1.027 242 V CB -0.869 30.884 31.823 -0.117 0.000 0.646 242 V HN 0.511 nan 8.190 nan 0.000 0.447 243 S N -0.837 114.814 115.700 -0.082 0.000 2.368 243 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 243 S C 2.320 176.880 174.600 -0.065 0.000 1.029 243 S CA 2.033 60.195 58.200 -0.064 0.000 0.988 243 S CB -0.406 62.768 63.200 -0.043 0.000 0.838 243 S HN 0.562 nan 8.310 nan 0.000 0.462 244 S N 0.658 116.318 115.700 -0.067 0.000 2.370 244 S HA -0.045 4.425 4.470 -0.000 0.000 0.226 244 S C 2.052 176.597 174.600 -0.091 0.000 1.033 244 S CA 1.458 59.620 58.200 -0.065 0.000 1.011 244 S CB -0.755 62.412 63.200 -0.056 0.000 0.852 244 S HN 0.704 nan 8.310 nan 0.000 0.457 245 A N 1.611 124.344 122.820 -0.146 0.000 1.930 245 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 245 A C 2.075 179.545 177.584 -0.190 0.000 1.175 245 A CA 1.266 53.163 52.037 -0.233 0.000 0.627 245 A CB -0.582 18.161 19.000 -0.428 0.000 0.815 245 A HN 0.565 nan 8.150 nan 0.000 0.443 246 I N 0.466 120.959 120.570 -0.129 0.000 2.226 246 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 246 I C 1.788 177.896 176.117 -0.016 0.000 1.100 246 I CA 1.607 62.887 61.300 -0.033 0.000 1.374 246 I CB -1.411 36.574 38.000 -0.025 0.000 1.057 246 I HN 0.276 nan 8.210 nan 0.000 0.413 247 D N 1.091 121.473 120.400 -0.030 0.000 2.123 247 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 247 D C 2.193 178.487 176.300 -0.010 0.000 0.992 247 D CA 1.091 55.081 54.000 -0.017 0.000 0.833 247 D CB -0.117 40.670 40.800 -0.021 0.000 0.954 247 D HN 0.216 nan 8.370 nan 0.000 0.455 248 K N 0.148 120.535 120.400 -0.022 0.000 2.097 248 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 248 K C 2.130 178.738 176.600 0.012 0.000 1.049 248 K CA 0.874 57.154 56.287 -0.011 0.000 0.933 248 K CB -0.584 31.900 32.500 -0.028 0.000 0.717 248 K HN 0.184 nan 8.250 nan 0.000 0.442 249 T N 2.065 116.636 114.554 0.028 0.000 2.708 249 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 249 T C 2.088 176.818 174.700 0.050 0.000 1.037 249 T CA 1.137 63.281 62.100 0.073 0.000 1.146 249 T CB -0.165 68.788 68.868 0.141 0.000 0.865 249 T HN 0.137 nan 8.240 nan 0.000 0.435 250 I N 1.246 121.838 120.570 0.037 0.000 2.252 250 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 250 I C 2.318 178.451 176.117 0.026 0.000 1.102 250 I CA 1.086 62.404 61.300 0.032 0.000 1.385 250 I CB -0.402 37.612 38.000 0.024 0.000 1.064 250 I HN 0.133 nan 8.210 nan 0.000 0.414 251 D N 1.020 121.431 120.400 0.018 0.000 2.123 251 D HA -0.233 4.407 4.640 -0.000 0.000 0.196 251 D C 2.047 178.357 176.300 0.017 0.000 0.992 251 D CA 1.360 55.368 54.000 0.014 0.000 0.833 251 D CB -0.194 40.611 40.800 0.008 0.000 0.954 251 D HN 0.135 nan 8.370 nan 0.000 0.455 252 K N 1.124 121.536 120.400 0.020 0.000 2.026 252 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 252 K C 1.916 178.527 176.600 0.019 0.000 1.048 252 K CA 1.554 57.853 56.287 0.020 0.000 0.929 252 K CB -0.603 31.913 32.500 0.027 0.000 0.713 252 K HN 0.019 nan 8.250 nan 0.000 0.439 253 A N 1.043 123.879 122.820 0.026 0.000 1.892 253 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 253 A C 1.983 179.580 177.584 0.021 0.000 1.188 253 A CA 2.204 54.257 52.037 0.027 0.000 0.631 253 A CB -0.568 18.458 19.000 0.043 0.000 0.822 253 A HN 0.414 nan 8.150 nan 0.000 0.447 254 K N 0.097 120.510 120.400 0.023 0.000 2.063 254 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 254 K C 2.394 179.002 176.600 0.013 0.000 1.048 254 K CA 1.755 58.053 56.287 0.018 0.000 0.928 254 K CB -0.259 32.252 32.500 0.018 0.000 0.713 254 K HN 0.680 nan 8.250 nan 0.000 0.442 255 S N 0.765 116.472 115.700 0.012 0.000 2.461 255 S HA 0.001 4.471 4.470 -0.000 0.000 0.228 255 S C 1.169 175.774 174.600 0.007 0.000 1.005 255 S CA 0.009 58.215 58.200 0.010 0.000 0.942 255 S CB -0.378 62.828 63.200 0.010 0.000 0.776 255 S HN 0.074 nan 8.310 nan 0.000 0.514 256 L N 0.000 121.224 121.223 0.002 0.000 2.949 256 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 256 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 256 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502