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 1il9_1_A DATA FIRST_RESID 1 DATA SEQUENCE IFPKQYPIIN FTTAGATVQS YTNFIRAVRG RLTTGADVRH EIPVLPNRVG DATA SEQUENCE LPINQRFILV ELSNHAELSV TLALDVTNAY VVGYRAGNSA YFFHPDNQED DATA SEQUENCE AEAITHLFTD VQNRYTFAFG GNYDRLEQLA GNLRENIELG NGPLEEAISA DATA SEQUENCE LYYYSTGGTQ LPTLARSFII CIQMISEAAR FQYIEGEMRT RIRYNRRSAP DATA SEQUENCE DPSVITLENS WGRLSTAIQE SNQGAFASPI QLQRRNGSKF SVYDVSILIP DATA SEQUENCE IIALMVYRCA PPPSSQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.162 176.117 0.074 0.000 1.063 1 I CA 0.000 61.335 61.300 0.058 0.000 1.566 1 I CB 0.000 38.039 38.000 0.066 0.000 1.214 2 F N 4.527 124.462 119.950 -0.026 0.000 2.607 2 F HA 0.303 3.886 4.527 -1.574 0.000 0.374 2 F C -1.720 174.048 175.800 -0.054 0.000 1.104 2 F CA -1.179 56.800 58.000 -0.036 0.000 1.296 2 F CB 0.464 39.439 39.000 -0.042 0.000 1.085 2 F HN 0.238 nan 8.300 nan 0.000 0.584 3 P HA -0.022 nan 4.420 nan 0.000 0.254 3 P C -1.012 176.052 177.300 -0.392 0.000 1.467 3 P CA 0.186 62.982 63.100 -0.506 0.000 1.281 3 P CB -0.077 31.289 31.700 -0.555 0.000 1.754 4 K N 0.304 120.609 120.400 -0.157 0.000 6.900 4 K HA -0.155 3.220 4.320 -1.575 0.000 0.714 4 K C -0.220 176.356 176.600 -0.039 0.000 2.527 4 K CA 0.672 56.909 56.287 -0.083 0.000 1.868 4 K CB -1.058 31.376 32.500 -0.109 0.000 2.325 4 K HN 0.385 nan 8.250 nan 0.000 0.231 5 Q N 1.927 121.720 119.800 -0.011 0.000 2.235 5 Q HA 0.462 3.857 4.340 -1.575 0.000 0.250 5 Q C -0.578 175.374 176.000 -0.080 0.000 0.909 5 Q CA -0.379 55.398 55.803 -0.044 0.000 0.910 5 Q CB 0.533 29.300 28.738 0.048 0.000 1.223 5 Q HN 0.367 nan 8.270 nan 0.000 0.432 6 Y N 2.233 122.612 120.300 0.132 0.000 2.397 6 Y HA 0.190 3.798 4.550 -1.571 0.000 0.335 6 Y C -1.627 174.333 175.900 0.101 0.000 1.213 6 Y CA -2.002 56.166 58.100 0.113 0.000 1.391 6 Y CB -0.259 38.273 38.460 0.120 0.000 1.293 6 Y HN 0.491 nan 8.280 nan 0.000 0.557 7 P HA 0.089 nan 4.420 nan 0.000 0.265 7 P C -0.635 176.772 177.300 0.179 0.000 1.193 7 P CA 0.518 63.720 63.100 0.170 0.000 0.765 7 P CB 0.829 32.610 31.700 0.135 0.000 0.823 8 I N 3.517 124.184 120.570 0.160 0.000 2.530 8 I HA 0.440 3.665 4.170 -1.575 0.000 0.297 8 I C 0.435 176.648 176.117 0.161 0.000 1.011 8 I CA -1.063 60.340 61.300 0.173 0.000 1.107 8 I CB 1.761 39.864 38.000 0.172 0.000 1.285 8 I HN 0.150 nan 8.210 nan 0.000 0.436 9 I N 4.821 125.505 120.570 0.191 0.000 2.465 9 I HA 0.313 3.538 4.170 -1.575 0.000 0.291 9 I C -0.737 175.537 176.117 0.261 0.000 1.014 9 I CA -0.629 60.801 61.300 0.217 0.000 1.093 9 I CB 1.839 39.978 38.000 0.231 0.000 1.267 9 I HN 0.552 nan 8.210 nan 0.000 0.431 10 N N 5.618 124.449 118.700 0.218 0.000 2.487 10 N HA 0.664 4.459 4.740 -1.575 0.000 0.292 10 N C -1.224 174.394 175.510 0.181 0.000 1.108 10 N CA -0.330 52.822 53.050 0.170 0.000 0.956 10 N CB 1.492 40.039 38.487 0.100 0.000 1.176 10 N HN 0.424 nan 8.380 nan 0.000 0.484 11 F N 0.267 120.128 119.950 -0.150 0.000 2.622 11 F HA 0.468 4.053 4.527 -1.570 0.000 0.318 11 F C -1.113 174.547 175.800 -0.233 0.000 1.135 11 F CA -0.492 57.291 58.000 -0.361 0.000 1.015 11 F CB 1.715 40.062 39.000 -1.089 0.000 1.275 11 F HN 0.345 nan 8.300 nan 0.000 0.457 12 T N 2.494 116.484 114.554 -0.940 0.000 2.876 12 T HA 0.423 3.828 4.350 -1.575 0.000 0.289 12 T C -0.056 174.141 174.700 -0.839 0.000 1.014 12 T CA -0.105 61.591 62.100 -0.673 0.000 0.986 12 T CB 1.146 69.814 68.868 -0.333 0.000 1.021 12 T HN 0.767 nan 8.240 nan 0.000 0.458 13 T N 2.345 116.610 114.554 -0.482 0.000 3.607 13 T HA 0.589 3.994 4.350 -1.575 0.000 0.225 13 T C 0.947 175.560 174.700 -0.145 0.000 0.904 13 T CA -0.083 61.840 62.100 -0.295 0.000 0.962 13 T CB -0.212 68.581 68.868 -0.125 0.000 1.221 13 T HN 0.601 nan 8.240 nan 0.000 0.641 14 A N 1.431 124.156 122.820 -0.159 0.000 2.084 14 A HA 0.765 4.141 4.320 -1.575 0.000 0.211 14 A C 1.697 179.254 177.584 -0.045 0.000 2.280 14 A CA 0.085 52.117 52.037 -0.009 0.000 1.128 14 A CB -0.586 18.406 19.000 -0.012 0.000 1.248 14 A HN 0.631 nan 8.150 nan 0.000 0.624 15 G N 1.149 109.908 108.800 -0.068 0.000 2.924 15 G HA2 0.453 3.469 3.960 -1.575 0.000 0.273 15 G HA3 0.453 3.469 3.960 -1.575 0.000 0.273 15 G C 0.369 175.245 174.900 -0.040 0.000 0.734 15 G CA 0.379 45.453 45.100 -0.043 0.000 2.065 15 G HN 0.967 nan 8.290 nan 0.000 0.580 16 A N 2.829 125.625 122.820 -0.041 0.000 2.729 16 A HA 0.476 3.851 4.320 -1.575 0.000 0.291 16 A C 1.045 178.631 177.584 0.003 0.000 1.574 16 A CA 0.374 52.402 52.037 -0.015 0.000 1.194 16 A CB -0.607 18.372 19.000 -0.034 0.000 1.047 16 A HN 0.805 nan 8.150 nan 0.000 0.578 17 T N -1.040 113.540 114.554 0.043 0.000 2.886 17 T HA 0.444 3.849 4.350 -1.575 0.000 0.292 17 T C 0.982 175.737 174.700 0.091 0.000 1.012 17 T CA -0.386 61.739 62.100 0.042 0.000 0.982 17 T CB 1.390 70.280 68.868 0.037 0.000 1.018 17 T HN 0.183 nan 8.240 nan 0.000 0.451 18 V N 2.221 122.166 119.914 0.051 0.000 2.250 18 V HA -0.262 2.913 4.120 -1.575 0.000 0.250 18 V C 3.146 179.331 176.094 0.152 0.000 1.060 18 V CA 2.341 64.690 62.300 0.082 0.000 1.030 18 V CB -0.843 30.990 31.823 0.016 0.000 0.643 18 V HN 1.031 nan 8.190 nan 0.000 0.445 19 Q N 1.657 121.523 119.800 0.109 0.000 2.170 19 Q HA -0.205 3.191 4.340 -1.575 0.000 0.203 19 Q C 2.231 178.324 176.000 0.156 0.000 0.976 19 Q CA 2.725 58.596 55.803 0.114 0.000 0.858 19 Q CB -1.073 27.709 28.738 0.074 0.000 0.907 19 Q HN 0.761 nan 8.270 nan 0.000 0.433 20 S N -0.335 115.475 115.700 0.183 0.000 2.382 20 S HA -0.190 3.336 4.470 -1.575 0.000 0.228 20 S C 2.000 176.820 174.600 0.366 0.000 1.027 20 S CA 0.995 59.336 58.200 0.234 0.000 0.991 20 S CB -0.978 62.341 63.200 0.199 0.000 0.823 20 S HN 0.514 nan 8.310 nan 0.000 0.469 21 Y N 2.903 123.365 120.300 0.270 0.000 2.200 21 Y HA -0.054 3.546 4.550 -1.582 0.000 0.290 21 Y C 2.586 178.597 175.900 0.184 0.000 1.137 21 Y CA 1.852 60.111 58.100 0.265 0.000 1.163 21 Y CB -0.937 37.636 38.460 0.188 0.000 0.988 21 Y HN 0.283 nan 8.280 nan 0.000 0.518 22 T N 0.866 115.537 114.554 0.195 0.000 2.684 22 T HA -0.194 3.211 4.350 -1.575 0.000 0.267 22 T C 1.554 176.256 174.700 0.003 0.000 1.036 22 T CA 1.668 63.809 62.100 0.067 0.000 1.148 22 T CB -0.354 68.577 68.868 0.104 0.000 0.863 22 T HN 0.357 nan 8.240 nan 0.000 0.436 23 N N 0.911 119.656 118.700 0.074 0.000 2.166 23 N HA -0.035 3.761 4.740 -1.575 0.000 0.186 23 N C 1.468 177.021 175.510 0.071 0.000 1.019 23 N CA 0.685 53.779 53.050 0.073 0.000 0.856 23 N CB -0.660 37.895 38.487 0.113 0.000 0.993 23 N HN 0.340 nan 8.380 nan 0.000 0.426 24 F N 2.176 122.076 119.950 -0.084 0.000 2.046 24 F HA -0.141 3.439 4.527 -1.579 0.000 0.297 24 F C 1.976 177.631 175.800 -0.241 0.000 1.123 24 F CA 1.181 59.087 58.000 -0.156 0.000 1.199 24 F CB -0.507 38.306 39.000 -0.311 0.000 0.972 24 F HN -0.135 nan 8.300 nan 0.000 0.474 25 I N 0.859 121.020 120.570 -0.682 0.000 2.208 25 I HA -0.278 2.948 4.170 -1.575 0.000 0.245 25 I C 2.652 178.549 176.117 -0.367 0.000 1.097 25 I CA 1.518 62.403 61.300 -0.692 0.000 1.363 25 I CB -1.476 36.184 38.000 -0.566 0.000 1.051 25 I HN 0.272 nan 8.210 nan 0.000 0.413 26 R N 1.162 121.533 120.500 -0.214 0.000 2.083 26 R HA -0.195 3.200 4.340 -1.575 0.000 0.237 26 R C 2.299 178.539 176.300 -0.101 0.000 1.137 26 R CA 1.936 57.969 56.100 -0.112 0.000 0.951 26 R CB -0.154 30.117 30.300 -0.050 0.000 0.851 26 R HN 0.335 nan 8.270 nan 0.000 0.434 27 A N 0.345 123.107 122.820 -0.097 0.000 1.877 27 A HA -0.113 3.263 4.320 -1.575 0.000 0.216 27 A C 2.346 179.877 177.584 -0.089 0.000 1.186 27 A CA 1.688 53.694 52.037 -0.053 0.000 0.620 27 A CB -0.639 18.367 19.000 0.009 0.000 0.822 27 A HN 0.231 nan 8.150 nan 0.000 0.443 28 V N 0.143 119.936 119.914 -0.202 0.000 2.287 28 V HA -0.326 2.850 4.120 -1.575 0.000 0.248 28 V C 2.648 178.665 176.094 -0.128 0.000 1.053 28 V CA 2.393 64.571 62.300 -0.203 0.000 1.027 28 V CB -0.914 30.672 31.823 -0.394 0.000 0.646 28 V HN 0.538 nan 8.190 nan 0.000 0.447 29 R N 0.254 120.673 120.500 -0.135 0.000 2.082 29 R HA -0.141 3.255 4.340 -1.575 0.000 0.234 29 R C 2.491 178.767 176.300 -0.040 0.000 1.136 29 R CA 1.723 57.775 56.100 -0.079 0.000 0.935 29 R CB -1.046 29.210 30.300 -0.072 0.000 0.842 29 R HN 0.584 nan 8.270 nan 0.000 0.430 30 G N 0.417 109.197 108.800 -0.034 0.000 2.470 30 G HA2 -0.273 2.742 3.960 -1.575 0.000 0.220 30 G HA3 -0.273 2.742 3.960 -1.575 0.000 0.220 30 G C 1.520 176.419 174.900 -0.001 0.000 1.121 30 G CA 0.415 45.509 45.100 -0.011 0.000 0.766 30 G HN 0.160 nan 8.290 nan 0.000 0.553 31 R N -0.196 120.300 120.500 -0.006 0.000 2.119 31 R HA 0.232 3.628 4.340 -1.575 0.000 0.222 31 R C 2.425 178.733 176.300 0.014 0.000 1.088 31 R CA 0.654 56.761 56.100 0.013 0.000 0.984 31 R CB -0.364 29.947 30.300 0.017 0.000 0.884 31 R HN 0.396 nan 8.270 nan 0.000 0.447 32 L N -1.023 120.199 121.223 -0.001 0.000 2.007 32 L HA 0.045 3.440 4.340 -1.575 0.000 0.205 32 L C 0.434 177.309 176.870 0.007 0.000 1.073 32 L CA 1.030 55.871 54.840 0.001 0.000 0.744 32 L CB -0.294 41.761 42.059 -0.006 0.000 0.898 32 L HN 0.068 nan 8.230 nan 0.000 0.435 33 T N -1.125 113.435 114.554 0.009 0.000 2.824 33 T HA 0.166 3.571 4.350 -1.575 0.000 0.280 33 T C 1.119 175.827 174.700 0.013 0.000 0.995 33 T CA -0.112 61.996 62.100 0.014 0.000 1.009 33 T CB 1.793 70.674 68.868 0.022 0.000 0.955 33 T HN 0.299 nan 8.240 nan 0.000 0.452 34 T N -0.089 114.474 114.554 0.014 0.000 2.929 34 T HA 0.114 3.520 4.350 -1.575 0.000 0.271 34 T C 1.839 176.548 174.700 0.015 0.000 1.085 34 T CA 1.139 63.248 62.100 0.015 0.000 1.125 34 T CB -0.302 68.575 68.868 0.014 0.000 0.874 34 T HN 1.129 nan 8.240 nan 0.000 0.494 35 G N 0.894 109.704 108.800 0.016 0.000 2.278 35 G HA2 0.071 3.086 3.960 -1.575 0.000 0.210 35 G HA3 0.071 3.086 3.960 -1.575 0.000 0.210 35 G C 0.374 175.285 174.900 0.019 0.000 1.000 35 G CA -0.101 45.008 45.100 0.016 0.000 0.635 35 G HN 1.072 nan 8.290 nan 0.000 0.495 36 A N 0.112 122.946 122.820 0.022 0.000 2.280 36 A HA 0.599 3.975 4.320 -1.575 0.000 0.268 36 A C 0.725 178.326 177.584 0.029 0.000 1.111 36 A CA 1.286 53.340 52.037 0.028 0.000 0.814 36 A CB -0.019 18.999 19.000 0.029 0.000 1.093 36 A HN 1.773 nan 8.150 nan 0.000 0.498 37 D N -1.933 118.487 120.400 0.033 0.000 3.908 37 D HA -0.043 3.652 4.640 -1.575 0.000 0.237 37 D C -0.511 175.794 176.300 0.009 0.000 1.091 37 D CA 1.222 55.239 54.000 0.028 0.000 1.147 37 D CB -1.230 39.598 40.800 0.046 0.000 0.857 37 D HN 1.438 nan 8.370 nan 0.000 0.410 38 V N 1.591 121.505 119.914 -0.001 0.000 2.409 38 V HA 0.712 3.887 4.120 -1.575 0.000 0.290 38 V C 0.107 176.164 176.094 -0.062 0.000 1.017 38 V CA -0.969 61.320 62.300 -0.018 0.000 0.841 38 V CB 1.878 33.705 31.823 0.006 0.000 1.003 38 V HN 0.261 nan 8.190 nan 0.000 0.426 39 R N 3.296 123.715 120.500 -0.135 0.000 2.248 39 R HA 0.350 3.745 4.340 -1.575 0.000 0.337 39 R C 0.055 176.184 176.300 -0.286 0.000 1.106 39 R CA -0.187 55.715 56.100 -0.330 0.000 0.959 39 R CB -0.867 29.185 30.300 -0.414 0.000 1.075 39 R HN 1.126 nan 8.270 nan 0.000 0.480 40 H N 1.470 120.554 119.070 0.023 0.000 2.827 40 H HA -0.216 3.395 4.556 -1.576 0.000 0.330 40 H C 0.261 175.608 175.328 0.032 0.000 1.236 40 H CA 0.611 56.680 56.048 0.035 0.000 1.165 40 H CB -1.118 28.674 29.762 0.050 0.000 1.532 40 H HN 0.846 nan 8.280 nan 0.000 0.434 41 E N -2.171 118.091 120.200 0.103 0.000 4.924 41 E HA -0.275 3.131 4.350 -1.575 0.000 0.229 41 E C 0.149 176.776 176.600 0.044 0.000 0.912 41 E CA 1.573 58.011 56.400 0.063 0.000 1.857 41 E CB -0.682 29.058 29.700 0.066 0.000 1.787 41 E HN 0.628 nan 8.360 nan 0.000 0.427 42 I N 3.027 123.625 120.570 0.047 0.000 2.471 42 I HA 0.156 3.381 4.170 -1.575 0.000 0.286 42 I C -2.221 173.894 176.117 -0.003 0.000 1.079 42 I CA -1.774 59.542 61.300 0.026 0.000 1.398 42 I CB 0.242 38.261 38.000 0.032 0.000 1.403 42 I HN -0.162 nan 8.210 nan 0.000 0.530 43 P HA 0.101 nan 4.420 nan 0.000 0.269 43 P C -0.818 176.480 177.300 -0.004 0.000 1.209 43 P CA -0.055 63.048 63.100 0.004 0.000 0.776 43 P CB 0.777 32.486 31.700 0.015 0.000 0.876 44 V N 3.774 123.690 119.914 0.003 0.000 2.680 44 V HA 0.281 3.456 4.120 -1.575 0.000 0.309 44 V C 0.137 176.262 176.094 0.052 0.000 1.052 44 V CA -0.838 61.468 62.300 0.010 0.000 0.908 44 V CB 1.665 33.486 31.823 -0.004 0.000 1.001 44 V HN 0.306 nan 8.190 nan 0.000 0.431 45 L N 6.188 127.457 121.223 0.076 0.000 2.436 45 L HA 0.410 3.805 4.340 -1.575 0.000 0.265 45 L C -1.924 174.992 176.870 0.075 0.000 1.168 45 L CA -1.487 53.402 54.840 0.083 0.000 0.815 45 L CB 0.107 42.240 42.059 0.124 0.000 1.109 45 L HN 0.462 nan 8.230 nan 0.000 0.462 46 P HA -0.036 nan 4.420 nan 0.000 0.265 46 P C -0.657 176.573 177.300 -0.116 0.000 1.193 46 P CA -0.291 62.782 63.100 -0.045 0.000 0.765 46 P CB 0.355 32.021 31.700 -0.057 0.000 0.823 47 N N 2.987 121.508 118.700 -0.298 0.000 2.452 47 N HA -0.038 3.757 4.740 -1.575 0.000 0.266 47 N C 1.589 176.921 175.510 -0.297 0.000 1.209 47 N CA -0.140 52.601 53.050 -0.516 0.000 0.929 47 N CB 0.435 38.225 38.487 -1.161 0.000 1.063 47 N HN 0.320 nan 8.380 nan 0.000 0.472 48 R N 2.478 122.854 120.500 -0.207 0.000 2.152 48 R HA -0.069 3.326 4.340 -1.575 0.000 0.232 48 R C 1.316 177.525 176.300 -0.151 0.000 1.117 48 R CA 1.028 57.033 56.100 -0.160 0.000 0.981 48 R CB -0.674 29.551 30.300 -0.125 0.000 0.870 48 R HN 0.307 nan 8.270 nan 0.000 0.451 49 V N 1.130 120.943 119.914 -0.168 0.000 2.370 49 V HA -0.196 2.979 4.120 -1.575 0.000 0.252 49 V C 1.994 178.015 176.094 -0.121 0.000 1.068 49 V CA 2.112 64.333 62.300 -0.132 0.000 1.061 49 V CB -0.554 31.186 31.823 -0.137 0.000 0.656 49 V HN 0.745 nan 8.190 nan 0.000 0.455 50 G N -1.207 107.505 108.800 -0.147 0.000 3.863 50 G HA2 0.363 3.378 3.960 -1.575 0.000 0.290 50 G HA3 0.363 3.378 3.960 -1.575 0.000 0.290 50 G C -0.257 174.579 174.900 -0.107 0.000 1.018 50 G CA -0.220 44.811 45.100 -0.114 0.000 0.824 50 G HN 0.305 nan 8.290 nan 0.000 0.507 51 L N 3.179 124.331 121.223 -0.119 0.000 2.261 51 L HA 0.476 3.871 4.340 -1.575 0.000 0.289 51 L C -1.799 175.016 176.870 -0.092 0.000 1.059 51 L CA -2.433 52.342 54.840 -0.109 0.000 0.816 51 L CB 0.760 42.739 42.059 -0.134 0.000 1.191 51 L HN -0.084 nan 8.230 nan 0.000 0.431 52 P HA 0.089 nan 4.420 nan 0.000 0.272 52 P C 1.206 178.477 177.300 -0.048 0.000 1.223 52 P CA -0.156 62.911 63.100 -0.055 0.000 0.784 52 P CB 1.020 32.696 31.700 -0.040 0.000 0.923 53 I N 1.048 121.583 120.570 -0.058 0.000 2.264 53 I HA -0.277 2.948 4.170 -1.575 0.000 0.248 53 I C 2.021 178.222 176.117 0.139 0.000 1.111 53 I CA 1.516 62.786 61.300 -0.050 0.000 1.382 53 I CB -0.813 37.031 38.000 -0.261 0.000 1.060 53 I HN 0.464 nan 8.210 nan 0.000 0.418 54 N N 0.897 119.654 118.700 0.097 0.000 2.609 54 N HA -0.194 3.601 4.740 -1.575 0.000 0.190 54 N C 1.290 176.958 175.510 0.263 0.000 1.157 54 N CA 0.848 53.998 53.050 0.166 0.000 0.918 54 N CB -0.065 38.419 38.487 -0.005 0.000 0.978 54 N HN 0.444 nan 8.380 nan 0.000 0.448 55 Q N -0.696 119.209 119.800 0.174 0.000 2.093 55 Q HA 0.307 3.702 4.340 -1.575 0.000 0.217 55 Q C 1.094 177.077 176.000 -0.029 0.000 0.785 55 Q CA -0.312 55.550 55.803 0.099 0.000 1.038 55 Q CB 0.615 29.366 28.738 0.021 0.000 1.190 55 Q HN 0.077 nan 8.270 nan 0.000 0.468 56 R N -0.923 119.514 120.500 -0.104 0.000 2.173 56 R HA 0.207 3.602 4.340 -1.575 0.000 0.208 56 R C -0.281 175.477 176.300 -0.903 0.000 1.035 56 R CA 0.765 56.565 56.100 -0.499 0.000 1.004 56 R CB 0.460 30.415 30.300 -0.575 0.000 0.917 56 R HN 0.091 nan 8.270 nan 0.000 0.462 57 F N -1.035 118.592 119.950 -0.537 0.000 2.611 57 F HA 0.475 4.054 4.527 -1.579 0.000 0.324 57 F C -0.223 175.338 175.800 -0.399 0.000 1.061 57 F CA -1.161 56.483 58.000 -0.592 0.000 0.954 57 F CB 1.227 39.710 39.000 -0.862 0.000 1.301 57 F HN -0.336 nan 8.300 nan 0.000 0.482 58 I N 2.018 122.614 120.570 0.043 0.000 2.769 58 I HA 0.472 3.697 4.170 -1.575 0.000 0.298 58 I C -1.529 174.680 176.117 0.153 0.000 1.128 58 I CA -0.571 60.799 61.300 0.116 0.000 1.031 58 I CB 1.978 40.031 38.000 0.087 0.000 1.235 58 I HN 0.194 nan 8.210 nan 0.000 0.423 59 L N 6.066 127.407 121.223 0.196 0.000 2.334 59 L HA 0.674 4.069 4.340 -1.575 0.000 0.273 59 L C -0.688 176.323 176.870 0.234 0.000 1.013 59 L CA -0.892 54.090 54.840 0.237 0.000 0.816 59 L CB 1.712 43.940 42.059 0.282 0.000 1.278 59 L HN 0.172 nan 8.230 nan 0.000 0.431 60 V N 2.245 122.315 119.914 0.260 0.000 2.409 60 V HA 0.313 3.488 4.120 -1.575 0.000 0.290 60 V C 0.066 176.313 176.094 0.255 0.000 1.017 60 V CA -0.794 61.674 62.300 0.279 0.000 0.841 60 V CB 1.965 33.980 31.823 0.321 0.000 1.003 60 V HN 0.668 nan 8.190 nan 0.000 0.426 61 E N 4.418 124.750 120.200 0.221 0.000 2.152 61 E HA 0.312 3.717 4.350 -1.575 0.000 0.285 61 E C -1.519 175.160 176.600 0.132 0.000 1.043 61 E CA -0.566 55.930 56.400 0.159 0.000 0.839 61 E CB 1.407 31.184 29.700 0.129 0.000 1.069 61 E HN 0.420 nan 8.360 nan 0.000 0.399 62 L N 3.795 125.081 121.223 0.104 0.000 2.277 62 L HA 0.233 3.629 4.340 -1.575 0.000 0.284 62 L C -0.199 176.667 176.870 -0.007 0.000 1.028 62 L CA -0.206 54.675 54.840 0.069 0.000 0.835 62 L CB 1.456 43.577 42.059 0.104 0.000 1.215 62 L HN 0.299 nan 8.230 nan 0.000 0.425 63 S N 3.137 118.795 115.700 -0.070 0.000 2.499 63 S HA 0.403 3.928 4.470 -1.575 0.000 0.279 63 S C 0.002 174.522 174.600 -0.135 0.000 1.219 63 S CA -0.653 57.485 58.200 -0.104 0.000 1.062 63 S CB 0.903 64.035 63.200 -0.113 0.000 0.978 63 S HN 0.570 nan 8.310 nan 0.000 0.489 64 N N 1.023 119.647 118.700 -0.127 0.000 2.495 64 N HA 0.092 3.887 4.740 -1.575 0.000 0.280 64 N C 1.027 176.490 175.510 -0.078 0.000 1.168 64 N CA -0.362 52.627 53.050 -0.101 0.000 0.978 64 N CB 0.562 38.979 38.487 -0.117 0.000 1.191 64 N HN 0.808 nan 8.380 nan 0.000 0.497 65 H N 1.886 120.882 119.070 -0.123 0.000 2.489 65 H HA -0.079 3.532 4.556 -1.575 0.000 0.295 65 H C 0.378 175.652 175.328 -0.090 0.000 1.082 65 H CA 1.441 57.427 56.048 -0.104 0.000 1.295 65 H CB 0.460 30.172 29.762 -0.084 0.000 1.380 65 H HN 0.554 nan 8.280 nan 0.000 0.548 66 A N 0.804 123.559 122.820 -0.109 0.000 2.577 66 A HA 0.138 3.514 4.320 -1.575 0.000 0.280 66 A C 0.360 177.841 177.584 -0.171 0.000 1.331 66 A CA 0.361 52.313 52.037 -0.141 0.000 0.935 66 A CB -0.137 18.830 19.000 -0.055 0.000 1.082 66 A HN 0.468 nan 8.150 nan 0.000 0.525 67 E N -0.746 119.343 120.200 -0.185 0.000 2.271 67 E HA -0.170 3.235 4.350 -1.575 0.000 0.223 67 E C -0.908 175.560 176.600 -0.220 0.000 1.223 67 E CA 0.546 56.845 56.400 -0.169 0.000 0.704 67 E CB -2.173 27.448 29.700 -0.133 0.000 1.194 67 E HN 0.630 nan 8.360 nan 0.000 0.375 68 L N 0.272 121.326 121.223 -0.283 0.000 2.330 68 L HA 0.710 4.105 4.340 -1.575 0.000 0.271 68 L C 0.073 176.810 176.870 -0.222 0.000 1.013 68 L CA -1.097 53.464 54.840 -0.465 0.000 0.816 68 L CB 2.244 43.866 42.059 -0.728 0.000 1.287 68 L HN 0.051 nan 8.230 nan 0.000 0.435 69 S N 1.235 116.873 115.700 -0.103 0.000 2.672 69 S HA 0.664 4.189 4.470 -1.575 0.000 0.291 69 S C -0.708 173.940 174.600 0.080 0.000 1.145 69 S CA -0.541 57.659 58.200 0.000 0.000 1.013 69 S CB 2.143 65.350 63.200 0.012 0.000 1.017 69 S HN 0.254 nan 8.310 nan 0.000 0.487 70 V N 2.509 122.463 119.914 0.067 0.000 2.735 70 V HA 0.653 3.829 4.120 -1.575 0.000 0.310 70 V C -0.419 175.731 176.094 0.093 0.000 1.061 70 V CA -0.648 61.710 62.300 0.096 0.000 0.913 70 V CB 2.410 34.280 31.823 0.079 0.000 1.005 70 V HN 0.872 nan 8.190 nan 0.000 0.428 71 T N 5.242 119.839 114.554 0.072 0.000 2.833 71 T HA 0.592 3.997 4.350 -1.575 0.000 0.297 71 T C -0.592 174.251 174.700 0.238 0.000 1.015 71 T CA -0.351 61.829 62.100 0.133 0.000 0.963 71 T CB 0.967 69.905 68.868 0.116 0.000 0.955 71 T HN 0.223 nan 8.240 nan 0.000 0.449 72 L N 2.721 124.129 121.223 0.309 0.000 2.375 72 L HA 0.678 4.073 4.340 -1.575 0.000 0.271 72 L C 0.537 177.651 176.870 0.408 0.000 1.107 72 L CA -0.306 54.756 54.840 0.370 0.000 0.806 72 L CB 0.699 42.940 42.059 0.303 0.000 1.146 72 L HN 0.769 nan 8.230 nan 0.000 0.447 73 A N 4.555 127.610 122.820 0.391 0.000 2.273 73 A HA 0.619 3.994 4.320 -1.575 0.000 0.320 73 A C -0.828 176.910 177.584 0.258 0.000 1.358 73 A CA -0.513 51.664 52.037 0.233 0.000 0.910 73 A CB -0.057 18.960 19.000 0.029 0.000 1.159 73 A HN 0.462 nan 8.150 nan 0.000 0.526 74 L N 2.166 123.539 121.223 0.250 0.000 2.307 74 L HA 0.365 3.760 4.340 -1.575 0.000 0.282 74 L C -0.101 176.945 176.870 0.292 0.000 1.051 74 L CA -0.266 54.715 54.840 0.236 0.000 0.804 74 L CB 1.396 43.536 42.059 0.136 0.000 1.197 74 L HN 0.658 nan 8.230 nan 0.000 0.431 75 D N 1.729 122.280 120.400 0.252 0.000 2.295 75 D HA 0.131 3.826 4.640 -1.575 0.000 0.248 75 D C 1.076 177.333 176.300 -0.072 0.000 1.154 75 D CA -0.305 53.697 54.000 0.003 0.000 0.857 75 D CB 1.793 42.641 40.800 0.081 0.000 1.117 75 D HN 0.257 nan 8.370 nan 0.000 0.468 76 V N 3.414 123.213 119.914 -0.192 0.000 2.392 76 V HA -0.264 2.911 4.120 -1.575 0.000 0.249 76 V C 2.501 178.561 176.094 -0.057 0.000 1.059 76 V CA 2.362 64.598 62.300 -0.105 0.000 1.051 76 V CB -1.093 30.654 31.823 -0.128 0.000 0.658 76 V HN 0.796 nan 8.190 nan 0.000 0.455 77 T N -0.484 114.014 114.554 -0.094 0.000 2.929 77 T HA -0.150 3.255 4.350 -1.575 0.000 0.271 77 T C 1.041 175.802 174.700 0.102 0.000 1.085 77 T CA 1.579 63.666 62.100 -0.022 0.000 1.125 77 T CB -0.319 68.504 68.868 -0.074 0.000 0.874 77 T HN 0.715 nan 8.240 nan 0.000 0.494 78 N N -0.241 118.529 118.700 0.116 0.000 2.170 78 N HA 0.249 4.045 4.740 -1.575 0.000 0.230 78 N C 0.418 175.934 175.510 0.011 0.000 1.402 78 N CA 0.200 53.379 53.050 0.215 0.000 0.830 78 N CB -0.439 38.231 38.487 0.305 0.000 1.259 78 N HN 0.614 nan 8.380 nan 0.000 0.532 79 A N 0.097 122.923 122.820 0.010 0.000 2.745 79 A HA -0.272 3.103 4.320 -1.575 0.000 0.296 79 A C -0.572 177.015 177.584 0.005 0.000 1.500 79 A CA 0.586 52.603 52.037 -0.034 0.000 0.766 79 A CB -2.746 16.166 19.000 -0.146 0.000 1.030 79 A HN 0.654 nan 8.150 nan 0.000 0.489 80 Y N -0.494 119.791 120.300 -0.025 0.000 2.336 80 Y HA 0.454 4.062 4.550 -1.569 0.000 0.335 80 Y C 0.498 176.461 175.900 0.104 0.000 1.046 80 Y CA -0.091 58.013 58.100 0.008 0.000 1.198 80 Y CB 1.160 39.638 38.460 0.030 0.000 1.182 80 Y HN 0.290 nan 8.280 nan 0.000 0.502 81 V N 8.475 128.263 119.914 -0.210 0.000 2.387 81 V HA -0.009 3.167 4.120 -1.575 0.000 0.260 81 V C 0.822 177.052 176.094 0.226 0.000 1.054 81 V CA 0.322 62.653 62.300 0.052 0.000 0.967 81 V CB 0.264 32.123 31.823 0.060 0.000 1.036 81 V HN 0.878 nan 8.190 nan 0.000 0.481 82 V N 2.521 122.686 119.914 0.418 0.000 2.992 82 V HA 0.664 3.840 4.120 -1.575 0.000 0.250 82 V C 0.858 177.177 176.094 0.375 0.000 1.090 82 V CA 1.224 63.846 62.300 0.537 0.000 1.101 82 V CB -0.187 31.912 31.823 0.460 0.000 0.743 82 V HN 0.934 nan 8.190 nan 0.000 0.468 83 G N -0.466 108.463 108.800 0.216 0.000 2.341 83 G HA2 0.541 3.556 3.960 -1.575 0.000 0.299 83 G HA3 0.541 3.556 3.960 -1.575 0.000 0.299 83 G C -1.656 173.362 174.900 0.196 0.000 1.274 83 G CA -0.188 44.875 45.100 -0.060 0.000 0.853 83 G HN 1.064 nan 8.290 nan 0.000 0.493 84 Y N -1.370 118.832 120.300 -0.163 0.000 2.656 84 Y HA 0.860 4.466 4.550 -1.573 0.000 0.334 84 Y C -0.894 174.693 175.900 -0.523 0.000 1.179 84 Y CA -1.538 56.487 58.100 -0.124 0.000 1.050 84 Y CB 1.597 40.083 38.460 0.043 0.000 1.308 84 Y HN 0.675 nan 8.280 nan 0.000 0.456 85 R N 2.221 122.282 120.500 -0.732 0.000 2.371 85 R HA 0.806 4.201 4.340 -1.575 0.000 0.312 85 R C -1.454 174.673 176.300 -0.288 0.000 0.980 85 R CA -0.692 54.880 56.100 -0.880 0.000 0.867 85 R CB 1.113 30.519 30.300 -1.490 0.000 1.163 85 R HN 1.014 nan 8.270 nan 0.000 0.492 86 A N 3.872 126.588 122.820 -0.174 0.000 2.774 86 A HA 0.533 3.908 4.320 -1.575 0.000 0.326 86 A C 0.963 178.484 177.584 -0.106 0.000 1.478 86 A CA 0.350 52.398 52.037 0.017 0.000 1.099 86 A CB -0.015 19.081 19.000 0.160 0.000 1.148 86 A HN 1.139 nan 8.150 nan 0.000 0.519 87 G N 2.005 110.757 108.800 -0.079 0.000 2.720 87 G HA2 -0.347 2.669 3.960 -1.575 0.000 0.293 87 G HA3 -0.347 2.669 3.960 -1.575 0.000 0.293 87 G C 0.839 175.673 174.900 -0.109 0.000 1.256 87 G CA 0.563 45.617 45.100 -0.078 0.000 0.974 87 G HN 0.810 nan 8.290 nan 0.000 0.551 88 N N 1.668 120.301 118.700 -0.112 0.000 2.204 88 N HA 0.363 4.158 4.740 -1.575 0.000 0.219 88 N C -0.331 175.088 175.510 -0.151 0.000 1.151 88 N CA 0.878 53.861 53.050 -0.112 0.000 0.867 88 N CB 0.315 38.755 38.487 -0.077 0.000 1.043 88 N HN 0.495 nan 8.380 nan 0.000 0.516 89 S N -0.123 115.469 115.700 -0.180 0.000 2.473 89 S HA 0.807 4.333 4.470 -1.575 0.000 0.307 89 S C -0.543 173.829 174.600 -0.381 0.000 1.094 89 S CA -0.801 57.261 58.200 -0.230 0.000 1.070 89 S CB 2.103 65.252 63.200 -0.086 0.000 1.019 89 S HN 0.267 nan 8.310 nan 0.000 0.480 90 A N 2.511 125.019 122.820 -0.520 0.000 2.350 90 A HA 0.834 4.209 4.320 -1.575 0.000 0.324 90 A C -1.670 175.371 177.584 -0.905 0.000 1.118 90 A CA -0.620 51.016 52.037 -0.669 0.000 0.783 90 A CB 0.744 19.545 19.000 -0.332 0.000 1.236 90 A HN 0.773 nan 8.150 nan 0.000 0.457 91 Y N 0.272 119.891 120.300 -1.134 0.000 2.406 91 Y HA 0.656 4.262 4.550 -1.573 0.000 0.340 91 Y C -0.863 174.343 175.900 -1.157 0.000 0.975 91 Y CA -0.304 57.171 58.100 -1.041 0.000 1.056 91 Y CB 2.177 40.024 38.460 -1.021 0.000 1.210 91 Y HN 0.614 nan 8.280 nan 0.000 0.448 92 F N 2.050 121.751 119.950 -0.415 0.000 2.576 92 F HA 0.560 4.141 4.527 -1.576 0.000 0.313 92 F C -0.757 174.931 175.800 -0.188 0.000 1.078 92 F CA -1.211 56.629 58.000 -0.266 0.000 0.921 92 F CB 1.188 40.093 39.000 -0.158 0.000 1.232 92 F HN 0.217 nan 8.300 nan 0.000 0.459 93 F N 0.058 120.198 119.950 0.318 0.000 2.406 93 F HA 0.203 3.796 4.527 -1.557 0.000 0.327 93 F C 0.711 176.626 175.800 0.191 0.000 1.153 93 F CA -0.556 57.583 58.000 0.232 0.000 1.218 93 F CB 0.167 39.247 39.000 0.133 0.000 1.215 93 F HN 0.414 nan 8.300 nan 0.000 0.570 94 H N 4.432 123.660 119.070 0.263 0.000 3.082 94 H HA 0.147 3.757 4.556 -1.577 0.000 0.275 94 H C -2.149 173.274 175.328 0.159 0.000 1.032 94 H CA -2.013 54.131 56.048 0.160 0.000 1.477 94 H CB -0.009 29.828 29.762 0.126 0.000 1.520 94 H HN 0.199 nan 8.280 nan 0.000 0.521 95 P HA -0.030 nan 4.420 nan 0.000 0.270 95 P C -0.120 177.002 177.300 -0.296 0.000 1.223 95 P CA -0.140 62.851 63.100 -0.181 0.000 0.785 95 P CB 1.155 32.773 31.700 -0.138 0.000 0.923 96 D N -0.176 120.137 120.400 -0.145 0.000 2.305 96 D HA -0.001 3.695 4.640 -1.575 0.000 0.206 96 D C 0.796 177.044 176.300 -0.086 0.000 0.974 96 D CA 1.029 54.967 54.000 -0.103 0.000 0.871 96 D CB 0.285 41.041 40.800 -0.073 0.000 0.947 96 D HN 0.557 nan 8.370 nan 0.000 0.516 97 N N -0.600 118.047 118.700 -0.089 0.000 2.927 97 N HA -0.038 3.757 4.740 -1.575 0.000 0.248 97 N C 0.555 176.034 175.510 -0.051 0.000 1.443 97 N CA -0.521 52.494 53.050 -0.058 0.000 0.870 97 N CB 2.297 40.758 38.487 -0.042 0.000 1.444 97 N HN -0.246 nan 8.380 nan 0.000 0.519 98 Q N 0.416 120.196 119.800 -0.032 0.000 1.998 98 Q HA -0.257 3.138 4.340 -1.575 0.000 0.209 98 Q C 0.662 176.652 176.000 -0.017 0.000 1.002 98 Q CA 2.654 58.444 55.803 -0.023 0.000 0.858 98 Q CB -0.109 28.621 28.738 -0.013 0.000 0.932 98 Q HN 0.655 nan 8.270 nan 0.000 0.416 99 E N 0.924 121.115 120.200 -0.015 0.000 2.114 99 E HA -0.208 3.197 4.350 -1.575 0.000 0.199 99 E C 1.733 178.337 176.600 0.007 0.000 1.008 99 E CA 1.741 58.138 56.400 -0.006 0.000 0.810 99 E CB -0.242 29.447 29.700 -0.017 0.000 0.739 99 E HN 0.466 nan 8.360 nan 0.000 0.456 100 D N -0.248 120.148 120.400 -0.007 0.000 2.097 100 D HA -0.109 3.586 4.640 -1.575 0.000 0.195 100 D C 1.857 178.170 176.300 0.023 0.000 0.989 100 D CA 1.557 55.567 54.000 0.016 0.000 0.827 100 D CB -0.451 40.339 40.800 -0.016 0.000 0.966 100 D HN 0.226 nan 8.370 nan 0.000 0.456 101 A N 1.002 123.810 122.820 -0.020 0.000 1.902 101 A HA -0.205 3.170 4.320 -1.575 0.000 0.217 101 A C 2.105 179.670 177.584 -0.033 0.000 1.181 101 A CA 1.599 53.609 52.037 -0.046 0.000 0.623 101 A CB -0.462 18.504 19.000 -0.056 0.000 0.818 101 A HN 0.140 nan 8.150 nan 0.000 0.443 102 E N 0.344 120.547 120.200 0.005 0.000 2.106 102 E HA -0.132 3.273 4.350 -1.575 0.000 0.192 102 E C 2.137 178.821 176.600 0.140 0.000 0.984 102 E CA 1.232 57.657 56.400 0.041 0.000 0.806 102 E CB -0.269 29.458 29.700 0.045 0.000 0.750 102 E HN 0.480 nan 8.360 nan 0.000 0.458 103 A N 0.727 123.638 122.820 0.152 0.000 1.929 103 A HA -0.112 3.263 4.320 -1.575 0.000 0.216 103 A C 2.136 179.890 177.584 0.283 0.000 1.176 103 A CA 0.926 53.123 52.037 0.267 0.000 0.628 103 A CB -0.435 18.705 19.000 0.233 0.000 0.816 103 A HN 0.243 nan 8.150 nan 0.000 0.444 104 I N 0.746 121.347 120.570 0.052 0.000 2.454 104 I HA -0.141 3.084 4.170 -1.575 0.000 0.254 104 I C 1.130 177.024 176.117 -0.373 0.000 1.156 104 I CA 1.348 62.494 61.300 -0.257 0.000 1.433 104 I CB -0.522 37.300 38.000 -0.297 0.000 1.082 104 I HN 0.182 nan 8.210 nan 0.000 0.432 105 T N 0.801 115.235 114.554 -0.201 0.000 3.953 105 T HA 0.036 3.441 4.350 -1.575 0.000 0.236 105 T C 0.853 175.282 174.700 -0.452 0.000 0.861 105 T CA 0.419 62.328 62.100 -0.319 0.000 0.909 105 T CB -0.723 67.984 68.868 -0.268 0.000 1.240 105 T HN 0.416 nan 8.240 nan 0.000 0.683 106 H N -1.039 117.918 119.070 -0.189 0.000 3.710 106 H HA 0.176 3.787 4.556 -1.575 0.000 0.245 106 H C 0.180 175.248 175.328 -0.432 0.000 1.011 106 H CA -0.439 55.560 56.048 -0.080 0.000 1.098 106 H CB 0.520 30.452 29.762 0.283 0.000 1.406 106 H HN 0.208 nan 8.280 nan 0.000 0.657 107 L N 2.542 123.535 121.223 -0.383 0.000 2.410 107 L HA 0.036 3.431 4.340 -1.575 0.000 0.273 107 L C 0.354 177.006 176.870 -0.363 0.000 1.152 107 L CA 0.450 54.939 54.840 -0.584 0.000 0.855 107 L CB -0.952 40.713 42.059 -0.657 0.000 1.129 107 L HN 0.257 nan 8.230 nan 0.000 0.463 108 F N 0.465 120.364 119.950 -0.085 0.000 3.079 108 F HA -0.273 3.307 4.527 -1.578 0.000 0.274 108 F C 1.901 177.629 175.800 -0.121 0.000 0.940 108 F CA 0.890 58.846 58.000 -0.073 0.000 0.932 108 F CB -2.589 36.411 39.000 0.000 0.000 0.891 108 F HN 0.663 nan 8.300 nan 0.000 0.722 109 T N -2.794 111.680 114.554 -0.133 0.000 2.869 109 T HA -0.256 3.149 4.350 -1.575 0.000 0.270 109 T C 1.371 176.046 174.700 -0.042 0.000 1.082 109 T CA 1.473 63.506 62.100 -0.113 0.000 1.123 109 T CB -0.285 68.499 68.868 -0.140 0.000 0.856 109 T HN 0.661 nan 8.240 nan 0.000 0.499 110 D N 2.184 122.576 120.400 -0.014 0.000 2.336 110 D HA 0.016 3.711 4.640 -1.575 0.000 0.229 110 D C 0.826 177.114 176.300 -0.020 0.000 1.061 110 D CA -0.150 53.847 54.000 -0.004 0.000 0.875 110 D CB -0.644 40.165 40.800 0.016 0.000 0.904 110 D HN 0.513 nan 8.370 nan 0.000 0.525 111 V N -1.783 118.115 119.914 -0.028 0.000 2.740 111 V HA 0.016 3.191 4.120 -1.575 0.000 0.303 111 V C 1.586 177.615 176.094 -0.108 0.000 1.054 111 V CA -0.451 61.802 62.300 -0.077 0.000 1.106 111 V CB 1.286 33.043 31.823 -0.110 0.000 0.957 111 V HN -0.004 nan 8.190 nan 0.000 0.486 112 Q N 2.995 122.727 119.800 -0.114 0.000 2.187 112 Q HA 0.019 3.415 4.340 -1.575 0.000 0.199 112 Q C 0.116 176.014 176.000 -0.171 0.000 0.957 112 Q CA 1.280 57.016 55.803 -0.111 0.000 0.857 112 Q CB 0.214 28.903 28.738 -0.081 0.000 0.929 112 Q HN 0.959 nan 8.270 nan 0.000 0.453 113 N N 0.139 118.694 118.700 -0.242 0.000 2.296 113 N HA 0.368 4.163 4.740 -1.575 0.000 0.294 113 N C -1.589 173.521 175.510 -0.666 0.000 1.033 113 N CA -0.565 52.221 53.050 -0.441 0.000 0.839 113 N CB 1.939 40.260 38.487 -0.277 0.000 1.395 113 N HN -0.044 nan 8.380 nan 0.000 0.479 114 R N 2.090 122.034 120.500 -0.926 0.000 2.575 114 R HA 0.498 3.893 4.340 -1.575 0.000 0.293 114 R C -1.617 174.049 176.300 -1.057 0.000 0.983 114 R CA -0.535 55.122 56.100 -0.738 0.000 0.887 114 R CB 0.993 31.091 30.300 -0.336 0.000 1.184 114 R HN 0.596 nan 8.270 nan 0.000 0.445 115 Y N 0.167 120.213 120.300 -0.425 0.000 2.609 115 Y HA 0.494 4.098 4.550 -1.576 0.000 0.342 115 Y C -0.296 175.393 175.900 -0.351 0.000 1.058 115 Y CA -0.922 56.905 58.100 -0.454 0.000 1.055 115 Y CB 3.013 41.019 38.460 -0.757 0.000 1.292 115 Y HN 0.370 nan 8.280 nan 0.000 0.476 116 T N 2.033 116.514 114.554 -0.121 0.000 2.928 116 T HA 0.454 3.859 4.350 -1.575 0.000 0.296 116 T C -1.015 173.610 174.700 -0.125 0.000 1.000 116 T CA -0.797 61.235 62.100 -0.114 0.000 0.989 116 T CB 0.443 69.327 68.868 0.026 0.000 1.005 116 T HN 0.214 nan 8.240 nan 0.000 0.442 117 F N 1.382 121.322 119.950 -0.018 0.000 2.450 117 F HA 0.450 4.036 4.527 -1.568 0.000 0.339 117 F C 1.620 177.347 175.800 -0.122 0.000 1.146 117 F CA -0.852 57.037 58.000 -0.185 0.000 1.267 117 F CB 0.447 38.971 39.000 -0.792 0.000 1.178 117 F HN 0.713 nan 8.300 nan 0.000 0.585 118 A N 2.346 125.259 122.820 0.156 0.000 2.072 118 A HA 0.115 3.491 4.320 -1.575 0.000 0.216 118 A C 0.463 178.102 177.584 0.092 0.000 1.156 118 A CA 0.347 52.417 52.037 0.056 0.000 0.701 118 A CB -0.934 18.147 19.000 0.136 0.000 0.816 118 A HN 0.579 nan 8.150 nan 0.000 0.458 119 F N -1.961 118.135 119.950 0.245 0.000 2.461 119 F HA 0.767 4.345 4.527 -1.581 0.000 0.337 119 F C 0.456 176.437 175.800 0.302 0.000 1.079 119 F CA -1.179 56.944 58.000 0.206 0.000 1.032 119 F CB 0.273 39.350 39.000 0.128 0.000 1.327 119 F HN -0.001 nan 8.300 nan 0.000 0.491 120 G N -0.992 108.044 108.800 0.393 0.000 2.420 120 G HA2 0.444 3.459 3.960 -1.575 0.000 0.331 120 G HA3 0.444 3.459 3.960 -1.575 0.000 0.331 120 G C 0.436 175.307 174.900 -0.049 0.000 1.168 120 G CA -0.645 44.565 45.100 0.185 0.000 0.936 120 G HN 1.110 nan 8.290 nan 0.000 0.479 121 G N 0.330 108.658 108.800 -0.787 0.000 2.679 121 G HA2 -0.066 2.949 3.960 -1.575 0.000 0.212 121 G HA3 -0.066 2.949 3.960 -1.575 0.000 0.212 121 G C 0.698 175.203 174.900 -0.658 0.000 1.137 121 G CA -0.007 44.263 45.100 -1.384 0.000 0.787 121 G HN 0.831 nan 8.290 nan 0.000 0.534 122 N N -0.197 118.317 118.700 -0.311 0.000 2.411 122 N HA -0.011 3.784 4.740 -1.575 0.000 0.261 122 N C 0.631 176.074 175.510 -0.111 0.000 1.248 122 N CA -0.466 52.474 53.050 -0.183 0.000 0.885 122 N CB 0.496 38.998 38.487 0.026 0.000 1.062 122 N HN 0.128 nan 8.380 nan 0.000 0.471 123 Y N 1.170 121.446 120.300 -0.040 0.000 2.064 123 Y HA -0.442 4.123 4.550 0.025 0.000 0.262 123 Y C 2.152 178.047 175.900 -0.009 0.000 1.243 123 Y CA 2.127 60.213 58.100 -0.022 0.000 1.096 123 Y CB -0.939 37.521 38.460 0.000 0.000 0.915 123 Y HN 0.781 nan 8.280 nan 0.000 0.505 124 D N -0.287 120.222 120.400 0.183 0.000 2.133 124 D HA -0.268 3.427 4.640 -1.575 0.000 0.192 124 D C 2.172 178.515 176.300 0.070 0.000 1.001 124 D CA 2.090 56.155 54.000 0.108 0.000 0.844 124 D CB -0.462 40.395 40.800 0.095 0.000 0.944 124 D HN 0.300 nan 8.370 nan 0.000 0.447 125 R N 0.397 120.934 120.500 0.062 0.000 2.066 125 R HA 0.045 3.440 4.340 -1.575 0.000 0.224 125 R C 2.452 178.748 176.300 -0.007 0.000 1.122 125 R CA 0.418 56.544 56.100 0.045 0.000 0.974 125 R CB -1.116 29.241 30.300 0.094 0.000 0.871 125 R HN 0.184 nan 8.270 nan 0.000 0.435 126 L N 1.524 122.743 121.223 -0.007 0.000 2.081 126 L HA -0.136 3.260 4.340 -1.575 0.000 0.212 126 L C 1.764 178.623 176.870 -0.020 0.000 1.080 126 L CA 1.959 56.775 54.840 -0.039 0.000 0.754 126 L CB -0.500 41.546 42.059 -0.022 0.000 0.893 126 L HN 0.344 nan 8.230 nan 0.000 0.433 127 E N -1.350 118.868 120.200 0.029 0.000 2.110 127 E HA -0.265 3.141 4.350 -1.575 0.000 0.193 127 E C 2.114 178.704 176.600 -0.016 0.000 0.988 127 E CA 1.199 57.611 56.400 0.020 0.000 0.804 127 E CB -0.130 29.591 29.700 0.036 0.000 0.745 127 E HN 0.640 nan 8.360 nan 0.000 0.458 128 Q N 0.505 120.290 119.800 -0.025 0.000 2.061 128 Q HA -0.172 3.223 4.340 -1.575 0.000 0.204 128 Q C 2.347 178.303 176.000 -0.074 0.000 0.984 128 Q CA 1.129 56.909 55.803 -0.039 0.000 0.846 128 Q CB -0.126 28.593 28.738 -0.032 0.000 0.902 128 Q HN 0.320 nan 8.270 nan 0.000 0.421 129 L N -0.065 121.079 121.223 -0.132 0.000 2.027 129 L HA -0.146 3.250 4.340 -1.575 0.000 0.206 129 L C 2.383 179.183 176.870 -0.116 0.000 1.074 129 L CA 0.914 55.645 54.840 -0.182 0.000 0.745 129 L CB -0.458 41.380 42.059 -0.367 0.000 0.898 129 L HN 0.232 nan 8.230 nan 0.000 0.433 130 A N -0.489 122.281 122.820 -0.082 0.000 2.125 130 A HA -0.040 3.335 4.320 -1.575 0.000 0.219 130 A C 1.789 179.350 177.584 -0.038 0.000 1.156 130 A CA 1.105 53.115 52.037 -0.046 0.000 0.671 130 A CB -0.853 18.139 19.000 -0.014 0.000 0.794 130 A HN 0.605 nan 8.150 nan 0.000 0.459 131 G N -1.384 107.393 108.800 -0.039 0.000 2.187 131 G HA2 -0.264 2.751 3.960 -1.575 0.000 0.261 131 G HA3 -0.264 2.751 3.960 -1.575 0.000 0.261 131 G C -0.094 174.793 174.900 -0.021 0.000 1.000 131 G CA 0.482 45.565 45.100 -0.030 0.000 0.718 131 G HN 0.609 nan 8.290 nan 0.000 0.519 132 N N -1.201 117.488 118.700 -0.017 0.000 2.367 132 N HA 0.504 4.300 4.740 -1.575 0.000 0.278 132 N C -0.481 175.023 175.510 -0.010 0.000 1.117 132 N CA -0.719 52.323 53.050 -0.013 0.000 0.867 132 N CB 1.672 40.151 38.487 -0.013 0.000 1.649 132 N HN 0.025 nan 8.380 nan 0.000 0.479 133 L N 1.638 122.853 121.223 -0.014 0.000 2.468 133 L HA 0.404 3.799 4.340 -1.575 0.000 0.254 133 L C 2.133 178.986 176.870 -0.029 0.000 1.171 133 L CA 0.022 54.850 54.840 -0.021 0.000 0.809 133 L CB 0.399 42.443 42.059 -0.026 0.000 1.155 133 L HN 0.462 nan 8.230 nan 0.000 0.473 134 R N 0.419 120.886 120.500 -0.055 0.000 2.127 134 R HA -0.175 3.220 4.340 -1.575 0.000 0.238 134 R C 1.428 177.699 176.300 -0.049 0.000 1.134 134 R CA 1.595 57.654 56.100 -0.068 0.000 0.975 134 R CB -0.303 29.901 30.300 -0.160 0.000 0.865 134 R HN 0.766 nan 8.270 nan 0.000 0.447 135 E N 0.452 120.624 120.200 -0.047 0.000 2.515 135 E HA -0.136 3.269 4.350 -1.575 0.000 0.201 135 E C 0.277 176.864 176.600 -0.022 0.000 1.071 135 E CA 1.028 57.409 56.400 -0.032 0.000 0.880 135 E CB -0.128 29.553 29.700 -0.030 0.000 0.828 135 E HN 0.523 nan 8.360 nan 0.000 0.540 136 N N 0.271 118.959 118.700 -0.020 0.000 2.159 136 N HA 0.261 4.056 4.740 -1.575 0.000 0.217 136 N C -0.555 174.948 175.510 -0.012 0.000 1.223 136 N CA -0.220 52.821 53.050 -0.015 0.000 0.896 136 N CB 0.969 39.447 38.487 -0.015 0.000 1.064 136 N HN 0.056 nan 8.380 nan 0.000 0.518 137 I N 1.669 122.233 120.570 -0.010 0.000 2.354 137 I HA 0.165 3.390 4.170 -1.575 0.000 0.286 137 I C -0.110 176.006 176.117 -0.001 0.000 1.007 137 I CA -0.542 60.756 61.300 -0.002 0.000 1.167 137 I CB 1.190 39.195 38.000 0.008 0.000 1.320 137 I HN 0.001 nan 8.210 nan 0.000 0.458 138 E N 6.258 126.457 120.200 -0.002 0.000 2.398 138 E HA 0.393 3.798 4.350 -1.575 0.000 0.263 138 E C -0.763 175.840 176.600 0.006 0.000 1.046 138 E CA -0.127 56.272 56.400 -0.002 0.000 0.908 138 E CB 1.240 30.936 29.700 -0.006 0.000 0.963 138 E HN 0.439 nan 8.360 nan 0.000 0.431 139 L N 0.684 121.910 121.223 0.005 0.000 2.279 139 L HA 0.785 4.180 4.340 -1.575 0.000 0.262 139 L C 0.373 177.241 176.870 -0.004 0.000 1.019 139 L CA -0.680 54.167 54.840 0.011 0.000 0.823 139 L CB 2.029 44.098 42.059 0.017 0.000 1.358 139 L HN 0.807 nan 8.230 nan 0.000 0.432 140 G N 0.372 109.168 108.800 -0.007 0.000 2.347 140 G HA2 -0.182 2.833 3.960 -1.575 0.000 0.477 140 G HA3 -0.182 2.833 3.960 -1.575 0.000 0.477 140 G C -0.308 174.587 174.900 -0.007 0.000 1.349 140 G CA -0.028 45.053 45.100 -0.031 0.000 1.000 140 G HN 0.694 nan 8.290 nan 0.000 0.605 141 N N -0.697 117.993 118.700 -0.016 0.000 2.149 141 N HA -0.041 3.754 4.740 -1.575 0.000 0.188 141 N C 2.388 177.900 175.510 0.003 0.000 1.019 141 N CA 2.946 56.006 53.050 0.017 0.000 0.857 141 N CB -0.298 38.190 38.487 0.001 0.000 0.997 141 N HN 0.880 nan 8.380 nan 0.000 0.426 142 G N 0.681 109.472 108.800 -0.015 0.000 2.524 142 G HA2 -0.154 2.862 3.960 -1.575 0.000 0.215 142 G HA3 -0.154 2.862 3.960 -1.575 0.000 0.215 142 G C -0.707 174.187 174.900 -0.010 0.000 1.239 142 G CA 0.651 45.737 45.100 -0.022 0.000 0.798 142 G HN 0.324 nan 8.290 nan 0.000 0.557 143 P HA -0.078 nan 4.420 nan 0.000 0.217 143 P C 1.997 179.305 177.300 0.014 0.000 1.148 143 P CA 0.526 63.627 63.100 0.002 0.000 0.828 143 P CB -0.061 31.642 31.700 0.006 0.000 0.783 144 L N 0.349 121.592 121.223 0.034 0.000 2.017 144 L HA -0.178 3.217 4.340 -1.575 0.000 0.208 144 L C 2.295 179.189 176.870 0.040 0.000 1.073 144 L CA 1.952 56.829 54.840 0.062 0.000 0.745 144 L CB -1.360 40.772 42.059 0.122 0.000 0.894 144 L HN -0.041 nan 8.230 nan 0.000 0.432 145 E N -0.529 119.685 120.200 0.023 0.000 2.085 145 E HA -0.281 3.124 4.350 -1.575 0.000 0.194 145 E C 1.916 178.516 176.600 0.001 0.000 0.994 145 E CA 1.789 58.190 56.400 0.003 0.000 0.801 145 E CB -0.093 29.597 29.700 -0.016 0.000 0.743 145 E HN 0.691 nan 8.360 nan 0.000 0.453 146 E N 0.330 120.529 120.200 -0.002 0.000 2.051 146 E HA -0.193 3.212 4.350 -1.575 0.000 0.192 146 E C 2.131 178.725 176.600 -0.010 0.000 0.991 146 E CA 0.915 57.313 56.400 -0.004 0.000 0.799 146 E CB -0.216 29.476 29.700 -0.013 0.000 0.748 146 E HN 0.346 nan 8.360 nan 0.000 0.449 147 A N 1.749 124.556 122.820 -0.021 0.000 1.859 147 A HA -0.234 3.141 4.320 -1.575 0.000 0.217 147 A C 2.281 179.813 177.584 -0.088 0.000 1.198 147 A CA 1.618 53.620 52.037 -0.059 0.000 0.629 147 A CB -0.928 18.049 19.000 -0.038 0.000 0.830 147 A HN 0.169 nan 8.150 nan 0.000 0.446 148 I N -0.555 119.985 120.570 -0.050 0.000 2.194 148 I HA -0.280 2.945 4.170 -1.575 0.000 0.246 148 I C 2.832 178.930 176.117 -0.031 0.000 1.093 148 I CA 1.683 62.950 61.300 -0.055 0.000 1.355 148 I CB -0.440 37.547 38.000 -0.021 0.000 1.046 148 I HN 0.437 nan 8.210 nan 0.000 0.413 149 S N 0.467 116.175 115.700 0.013 0.000 2.356 149 S HA -0.207 3.318 4.470 -1.575 0.000 0.223 149 S C 2.248 176.992 174.600 0.240 0.000 1.032 149 S CA 1.491 59.764 58.200 0.121 0.000 1.005 149 S CB -0.285 63.007 63.200 0.152 0.000 0.867 149 S HN 0.486 nan 8.310 nan 0.000 0.449 150 A N 1.697 124.581 122.820 0.107 0.000 1.883 150 A HA -0.043 3.332 4.320 -1.575 0.000 0.217 150 A C 2.227 179.824 177.584 0.022 0.000 1.186 150 A CA 1.722 53.799 52.037 0.066 0.000 0.624 150 A CB -0.964 18.004 19.000 -0.054 0.000 0.822 150 A HN 0.594 nan 8.150 nan 0.000 0.444 151 L N -2.239 118.898 121.223 -0.144 0.000 2.042 151 L HA -0.228 3.167 4.340 -1.575 0.000 0.210 151 L C 2.639 179.535 176.870 0.043 0.000 1.076 151 L CA 2.066 56.718 54.840 -0.315 0.000 0.749 151 L CB -0.802 40.802 42.059 -0.758 0.000 0.893 151 L HN 0.620 nan 8.230 nan 0.000 0.432 152 Y N -0.161 120.092 120.300 -0.079 0.000 2.224 152 Y HA -0.287 3.317 4.550 -1.577 0.000 0.289 152 Y C 2.111 177.915 175.900 -0.159 0.000 1.146 152 Y CA 1.565 59.590 58.100 -0.125 0.000 1.182 152 Y CB -0.235 38.050 38.460 -0.292 0.000 0.983 152 Y HN 0.052 nan 8.280 nan 0.000 0.524 153 Y N -1.292 119.116 120.300 0.180 0.000 2.529 153 Y HA -0.066 3.538 4.550 -1.577 0.000 0.290 153 Y C 1.964 177.908 175.900 0.073 0.000 1.177 153 Y CA 0.350 58.503 58.100 0.087 0.000 1.305 153 Y CB -0.920 37.608 38.460 0.113 0.000 1.047 153 Y HN 0.313 nan 8.280 nan 0.000 0.522 154 Y N 0.749 121.088 120.300 0.064 0.000 2.097 154 Y HA -0.350 3.253 4.550 -1.578 0.000 0.282 154 Y C 2.630 178.563 175.900 0.054 0.000 1.152 154 Y CA 1.571 59.676 58.100 0.009 0.000 1.136 154 Y CB -0.075 38.293 38.460 -0.153 0.000 0.975 154 Y HN 0.200 nan 8.280 nan 0.000 0.498 155 S N -0.958 114.960 115.700 0.363 0.000 2.419 155 S HA -0.251 3.275 4.470 -1.575 0.000 0.235 155 S C 1.846 176.539 174.600 0.155 0.000 1.019 155 S CA 1.583 59.941 58.200 0.263 0.000 0.982 155 S CB -1.400 61.884 63.200 0.140 0.000 0.789 155 S HN 0.709 nan 8.310 nan 0.000 0.490 156 T N -1.778 112.851 114.554 0.125 0.000 2.812 156 T HA 0.409 3.814 4.350 -1.575 0.000 0.264 156 T C 1.737 176.498 174.700 0.102 0.000 1.042 156 T CA 1.441 63.606 62.100 0.109 0.000 1.140 156 T CB -0.560 68.407 68.868 0.166 0.000 0.870 156 T HN 0.840 nan 8.240 nan 0.000 0.445 157 G N 0.431 109.294 108.800 0.105 0.000 3.967 157 G HA2 0.110 3.125 3.960 -1.575 0.000 0.210 157 G HA3 0.110 3.125 3.960 -1.575 0.000 0.210 157 G C 0.707 175.611 174.900 0.006 0.000 1.127 157 G CA -0.118 45.016 45.100 0.057 0.000 0.887 157 G HN 0.860 nan 8.290 nan 0.000 0.367 158 G N 1.475 110.281 108.800 0.010 0.000 2.852 158 G HA2 0.447 3.462 3.960 -1.575 0.000 0.280 158 G HA3 0.447 3.462 3.960 -1.575 0.000 0.280 158 G C 0.719 175.577 174.900 -0.070 0.000 0.731 158 G CA 1.343 46.419 45.100 -0.039 0.000 2.037 158 G HN 0.383 nan 8.290 nan 0.000 0.560 159 T N 0.915 115.376 114.554 -0.154 0.000 3.146 159 T HA 0.099 3.504 4.350 -1.575 0.000 0.235 159 T C 0.310 174.855 174.700 -0.258 0.000 0.985 159 T CA 0.012 61.923 62.100 -0.315 0.000 1.265 159 T CB 0.048 68.486 68.868 -0.716 0.000 0.946 159 T HN 0.421 nan 8.240 nan 0.000 0.418 160 Q N 0.934 120.602 119.800 -0.221 0.000 2.389 160 Q HA -0.095 3.300 4.340 -1.575 0.000 0.320 160 Q C 0.809 176.714 176.000 -0.158 0.000 1.284 160 Q CA 0.062 55.776 55.803 -0.148 0.000 0.829 160 Q CB -1.616 27.058 28.738 -0.107 0.000 0.948 160 Q HN 0.478 nan 8.270 nan 0.000 0.310 161 L N 2.517 123.661 121.223 -0.132 0.000 2.051 161 L HA -0.236 3.160 4.340 -1.575 0.000 0.214 161 L C -0.522 176.286 176.870 -0.104 0.000 1.076 161 L CA 2.414 57.194 54.840 -0.100 0.000 0.758 161 L CB -1.139 40.881 42.059 -0.065 0.000 0.890 161 L HN 0.435 nan 8.230 nan 0.000 0.433 162 P HA -0.154 nan 4.420 nan 0.000 0.215 162 P C 1.617 178.878 177.300 -0.064 0.000 1.157 162 P CA 1.622 64.674 63.100 -0.081 0.000 0.874 162 P CB -0.069 31.592 31.700 -0.066 0.000 0.790 163 T N 0.461 114.972 114.554 -0.071 0.000 2.746 163 T HA -0.122 3.283 4.350 -1.575 0.000 0.267 163 T C 1.674 176.331 174.700 -0.072 0.000 1.039 163 T CA 0.787 62.847 62.100 -0.067 0.000 1.142 163 T CB -0.945 67.876 68.868 -0.078 0.000 0.866 163 T HN 0.007 nan 8.240 nan 0.000 0.444 164 L N 1.591 122.763 121.223 -0.086 0.000 1.989 164 L HA -0.116 3.279 4.340 -1.575 0.000 0.211 164 L C 2.670 179.558 176.870 0.031 0.000 1.071 164 L CA 2.470 57.266 54.840 -0.074 0.000 0.749 164 L CB -1.476 40.572 42.059 -0.020 0.000 0.890 164 L HN 0.294 nan 8.230 nan 0.000 0.431 165 A N 0.250 123.123 122.820 0.088 0.000 1.883 165 A HA -0.282 3.094 4.320 -1.575 0.000 0.217 165 A C 2.461 180.138 177.584 0.154 0.000 1.186 165 A CA 1.876 54.017 52.037 0.173 0.000 0.624 165 A CB -0.719 18.266 19.000 -0.025 0.000 0.822 165 A HN 0.553 nan 8.150 nan 0.000 0.444 166 R N -0.154 120.378 120.500 0.054 0.000 2.091 166 R HA -0.128 3.267 4.340 -1.575 0.000 0.238 166 R C 2.332 178.660 176.300 0.047 0.000 1.136 166 R CA 1.877 58.003 56.100 0.043 0.000 0.959 166 R CB -0.342 29.959 30.300 0.003 0.000 0.856 166 R HN 0.497 nan 8.270 nan 0.000 0.437 167 S N 0.231 115.921 115.700 -0.017 0.000 2.370 167 S HA -0.144 3.381 4.470 -1.575 0.000 0.226 167 S C 1.570 176.144 174.600 -0.043 0.000 1.033 167 S CA 1.397 59.544 58.200 -0.088 0.000 1.011 167 S CB -0.357 62.704 63.200 -0.231 0.000 0.852 167 S HN 0.248 nan 8.310 nan 0.000 0.457 168 F N 1.660 121.642 119.950 0.053 0.000 2.102 168 F HA -0.009 3.567 4.527 -1.584 0.000 0.298 168 F C 2.126 177.977 175.800 0.085 0.000 1.105 168 F CA 0.414 58.472 58.000 0.098 0.000 1.239 168 F CB -0.789 38.336 39.000 0.208 0.000 0.991 168 F HN 0.136 nan 8.300 nan 0.000 0.474 169 I N -0.228 120.515 120.570 0.288 0.000 2.194 169 I HA -0.352 2.873 4.170 -1.575 0.000 0.246 169 I C 2.312 178.550 176.117 0.203 0.000 1.093 169 I CA 1.448 62.897 61.300 0.248 0.000 1.355 169 I CB -0.594 37.531 38.000 0.209 0.000 1.046 169 I HN 0.120 nan 8.210 nan 0.000 0.413 170 I N 0.203 120.859 120.570 0.144 0.000 2.113 170 I HA -0.322 2.904 4.170 -1.575 0.000 0.238 170 I C 2.764 178.960 176.117 0.132 0.000 1.070 170 I CA 1.410 62.776 61.300 0.110 0.000 1.332 170 I CB -0.575 37.465 38.000 0.067 0.000 1.044 170 I HN 0.339 nan 8.210 nan 0.000 0.402 171 C N 0.976 120.358 119.300 0.137 0.000 2.413 171 C HA -0.167 3.348 4.460 -1.575 0.000 0.276 171 C C 2.759 177.849 174.990 0.166 0.000 1.248 171 C CA 0.586 59.698 59.018 0.156 0.000 1.742 171 C CB -0.999 26.834 27.740 0.156 0.000 2.017 171 C HN 0.431 nan 8.230 nan 0.000 0.481 172 I N 0.544 121.215 120.570 0.169 0.000 2.127 172 I HA -0.305 2.920 4.170 -1.575 0.000 0.241 172 I C 2.762 178.953 176.117 0.124 0.000 1.075 172 I CA 1.788 63.154 61.300 0.110 0.000 1.334 172 I CB -0.667 37.360 38.000 0.045 0.000 1.040 172 I HN 0.476 nan 8.210 nan 0.000 0.405 173 Q N 0.051 119.956 119.800 0.175 0.000 2.046 173 Q HA -0.171 3.224 4.340 -1.575 0.000 0.200 173 Q C 2.308 178.395 176.000 0.144 0.000 0.975 173 Q CA 1.469 57.370 55.803 0.163 0.000 0.836 173 Q CB -0.133 28.692 28.738 0.145 0.000 0.896 173 Q HN 0.520 nan 8.270 nan 0.000 0.428 174 M N -0.366 119.327 119.600 0.155 0.000 2.374 174 M HA -0.089 3.447 4.480 -1.575 0.000 0.264 174 M C 1.661 178.095 176.300 0.224 0.000 1.067 174 M CA 1.185 56.608 55.300 0.204 0.000 1.103 174 M CB 0.085 32.803 32.600 0.197 0.000 1.402 174 M HN 0.242 nan 8.290 nan 0.000 0.444 175 I N -1.977 118.681 120.570 0.148 0.000 3.196 175 I HA -0.054 3.171 4.170 -1.575 0.000 0.248 175 I C 2.222 178.314 176.117 -0.042 0.000 1.105 175 I CA 0.322 61.660 61.300 0.063 0.000 1.482 175 I CB -0.216 37.870 38.000 0.143 0.000 1.400 175 I HN 0.040 nan 8.210 nan 0.000 0.464 176 S N 0.790 116.483 115.700 -0.011 0.000 2.335 176 S HA -0.113 3.412 4.470 -1.575 0.000 0.216 176 S C 1.831 176.380 174.600 -0.085 0.000 1.032 176 S CA 1.113 59.269 58.200 -0.073 0.000 1.000 176 S CB -0.271 62.877 63.200 -0.086 0.000 0.928 176 S HN 0.325 nan 8.310 nan 0.000 0.434 177 E N 1.808 122.003 120.200 -0.007 0.000 2.118 177 E HA -0.106 3.300 4.350 -1.575 0.000 0.195 177 E C 2.277 178.946 176.600 0.116 0.000 0.992 177 E CA 1.121 57.556 56.400 0.058 0.000 0.804 177 E CB -0.542 29.247 29.700 0.148 0.000 0.741 177 E HN 0.493 nan 8.360 nan 0.000 0.458 178 A N 1.262 124.141 122.820 0.098 0.000 1.972 178 A HA -0.059 3.316 4.320 -1.575 0.000 0.219 178 A C 2.365 179.973 177.584 0.040 0.000 1.169 178 A CA 1.880 53.989 52.037 0.120 0.000 0.635 178 A CB -0.360 18.733 19.000 0.155 0.000 0.810 178 A HN 0.268 nan 8.150 nan 0.000 0.446 179 A N -0.335 122.451 122.820 -0.057 0.000 1.930 179 A HA -0.004 3.371 4.320 -1.575 0.000 0.215 179 A C 2.173 179.714 177.584 -0.073 0.000 1.176 179 A CA 1.158 53.134 52.037 -0.103 0.000 0.632 179 A CB -0.314 18.587 19.000 -0.165 0.000 0.819 179 A HN 0.512 nan 8.150 nan 0.000 0.445 180 R N -1.730 118.700 120.500 -0.118 0.000 2.081 180 R HA 0.010 3.405 4.340 -1.575 0.000 0.235 180 R C -0.601 175.520 176.300 -0.299 0.000 1.131 180 R CA 0.907 56.860 56.100 -0.245 0.000 0.960 180 R CB -0.146 29.802 30.300 -0.587 0.000 0.856 180 R HN 0.453 nan 8.270 nan 0.000 0.436 181 F N 0.156 120.178 119.950 0.120 0.000 2.507 181 F HA 0.238 3.814 4.527 -1.586 0.000 0.328 181 F C 0.883 176.780 175.800 0.162 0.000 1.136 181 F CA -0.861 57.246 58.000 0.178 0.000 0.930 181 F CB 1.940 41.068 39.000 0.212 0.000 1.166 181 F HN -0.192 nan 8.300 nan 0.000 0.436 182 Q N 1.784 121.769 119.800 0.308 0.000 2.181 182 Q HA -0.255 3.141 4.340 -1.575 0.000 0.205 182 Q C 1.531 177.688 176.000 0.262 0.000 0.980 182 Q CA 1.863 57.799 55.803 0.222 0.000 0.862 182 Q CB -0.193 28.651 28.738 0.178 0.000 0.905 182 Q HN 0.833 nan 8.270 nan 0.000 0.429 183 Y N 1.298 121.724 120.300 0.211 0.000 2.097 183 Y HA -0.262 3.336 4.550 -1.587 0.000 0.282 183 Y C 1.899 177.879 175.900 0.133 0.000 1.152 183 Y CA 1.696 59.887 58.100 0.152 0.000 1.136 183 Y CB -0.127 38.413 38.460 0.133 0.000 0.975 183 Y HN 0.010 nan 8.280 nan 0.000 0.498 184 I N 0.260 121.031 120.570 0.336 0.000 2.286 184 I HA -0.289 2.936 4.170 -1.575 0.000 0.248 184 I C 2.519 178.721 176.117 0.142 0.000 1.115 184 I CA 1.810 63.233 61.300 0.204 0.000 1.392 184 I CB -0.570 37.586 38.000 0.261 0.000 1.065 184 I HN 0.392 nan 8.210 nan 0.000 0.418 185 E N 1.490 121.802 120.200 0.186 0.000 2.058 185 E HA -0.218 3.188 4.350 -1.575 0.000 0.194 185 E C 2.297 179.007 176.600 0.183 0.000 0.997 185 E CA 1.566 58.109 56.400 0.239 0.000 0.801 185 E CB -0.257 29.545 29.700 0.170 0.000 0.746 185 E HN 0.496 nan 8.360 nan 0.000 0.450 186 G N 1.095 109.935 108.800 0.067 0.000 2.440 186 G HA2 -0.278 2.737 3.960 -1.575 0.000 0.218 186 G HA3 -0.278 2.737 3.960 -1.575 0.000 0.218 186 G C 1.425 176.280 174.900 -0.074 0.000 1.154 186 G CA 0.812 45.905 45.100 -0.012 0.000 0.767 186 G HN 0.240 nan 8.290 nan 0.000 0.552 187 E N 0.279 120.397 120.200 -0.138 0.000 2.058 187 E HA -0.131 3.274 4.350 -1.575 0.000 0.194 187 E C 2.656 179.201 176.600 -0.092 0.000 0.997 187 E CA 0.934 57.253 56.400 -0.135 0.000 0.801 187 E CB -0.340 29.280 29.700 -0.134 0.000 0.746 187 E HN 0.322 nan 8.360 nan 0.000 0.450 188 M N 0.242 119.786 119.600 -0.093 0.000 2.132 188 M HA -0.092 3.444 4.480 -1.575 0.000 0.263 188 M C 2.214 178.320 176.300 -0.324 0.000 1.065 188 M CA 1.280 56.439 55.300 -0.234 0.000 1.122 188 M CB -0.903 31.478 32.600 -0.365 0.000 1.365 188 M HN 0.024 nan 8.290 nan 0.000 0.411 189 R N -0.506 119.864 120.500 -0.215 0.000 2.081 189 R HA -0.094 3.301 4.340 -1.575 0.000 0.235 189 R C 2.249 178.488 176.300 -0.101 0.000 1.131 189 R CA 1.925 57.948 56.100 -0.128 0.000 0.960 189 R CB -0.676 29.640 30.300 0.027 0.000 0.856 189 R HN 0.371 nan 8.270 nan 0.000 0.436 190 T N 0.483 114.998 114.554 -0.065 0.000 2.746 190 T HA -0.139 3.266 4.350 -1.575 0.000 0.267 190 T C 1.755 176.468 174.700 0.022 0.000 1.039 190 T CA 1.280 63.376 62.100 -0.007 0.000 1.142 190 T CB -0.140 68.743 68.868 0.025 0.000 0.866 190 T HN 0.274 nan 8.240 nan 0.000 0.444 191 R N 0.407 120.893 120.500 -0.023 0.000 2.070 191 R HA 0.014 3.409 4.340 -1.575 0.000 0.232 191 R C 2.533 178.813 176.300 -0.033 0.000 1.138 191 R CA 1.437 57.531 56.100 -0.011 0.000 0.936 191 R CB -0.614 29.655 30.300 -0.052 0.000 0.839 191 R HN 0.368 nan 8.270 nan 0.000 0.429 192 I N 0.354 120.863 120.570 -0.101 0.000 2.194 192 I HA -0.362 2.864 4.170 -1.575 0.000 0.246 192 I C 2.793 178.853 176.117 -0.095 0.000 1.093 192 I CA 1.433 62.675 61.300 -0.097 0.000 1.355 192 I CB -0.343 37.581 38.000 -0.128 0.000 1.046 192 I HN 0.216 nan 8.210 nan 0.000 0.413 193 R N 0.480 120.885 120.500 -0.158 0.000 2.080 193 R HA -0.202 3.193 4.340 -1.575 0.000 0.236 193 R C 1.765 177.886 176.300 -0.299 0.000 1.137 193 R CA 1.846 57.777 56.100 -0.282 0.000 0.943 193 R CB -0.227 29.789 30.300 -0.473 0.000 0.846 193 R HN 0.283 nan 8.270 nan 0.000 0.431 194 Y N 0.560 120.842 120.300 -0.029 0.000 2.470 194 Y HA 0.134 3.738 4.550 -1.577 0.000 0.302 194 Y C 0.400 176.281 175.900 -0.031 0.000 1.194 194 Y CA 0.167 58.250 58.100 -0.027 0.000 1.271 194 Y CB -0.505 37.939 38.460 -0.027 0.000 1.092 194 Y HN 0.265 nan 8.280 nan 0.000 0.513 195 N N 1.131 119.863 118.700 0.054 0.000 2.721 195 N HA -0.281 3.515 4.740 -1.575 0.000 0.249 195 N C -0.052 175.476 175.510 0.031 0.000 1.072 195 N CA 0.395 53.458 53.050 0.021 0.000 0.710 195 N CB -0.553 37.941 38.487 0.011 0.000 0.993 195 N HN 0.414 nan 8.380 nan 0.000 0.547 196 R N 0.860 121.391 120.500 0.050 0.000 2.349 196 R HA 0.353 3.749 4.340 -1.575 0.000 0.299 196 R C -0.173 176.130 176.300 0.005 0.000 1.027 196 R CA -0.582 55.539 56.100 0.035 0.000 0.958 196 R CB 0.550 30.887 30.300 0.061 0.000 1.047 196 R HN 0.386 nan 8.270 nan 0.000 0.468 197 R N 1.391 121.889 120.500 -0.003 0.000 2.483 197 R HA 0.419 3.814 4.340 -1.575 0.000 0.303 197 R C -1.524 174.771 176.300 -0.010 0.000 0.987 197 R CA -0.768 55.326 56.100 -0.010 0.000 0.881 197 R CB 1.699 31.991 30.300 -0.013 0.000 1.177 197 R HN 0.688 nan 8.270 nan 0.000 0.451 198 S N 1.392 117.086 115.700 -0.010 0.000 2.607 198 S HA 0.783 4.308 4.470 -1.575 0.000 0.273 198 S C -0.541 174.055 174.600 -0.008 0.000 1.148 198 S CA -0.995 57.199 58.200 -0.010 0.000 0.833 198 S CB 1.657 64.851 63.200 -0.010 0.000 1.130 198 S HN 0.809 nan 8.310 nan 0.000 0.470 199 A N 1.969 124.785 122.820 -0.008 0.000 2.371 199 A HA 0.704 4.079 4.320 -1.575 0.000 0.257 199 A C -2.342 175.238 177.584 -0.005 0.000 1.089 199 A CA -1.633 50.400 52.037 -0.008 0.000 0.794 199 A CB -0.624 18.370 19.000 -0.011 0.000 1.029 199 A HN 0.693 nan 8.150 nan 0.000 0.488 200 P HA 0.143 nan 4.420 nan 0.000 0.271 200 P C -0.937 176.365 177.300 0.003 0.000 1.233 200 P CA -0.082 63.019 63.100 0.002 0.000 0.764 200 P CB 0.347 32.043 31.700 -0.006 0.000 0.825 201 D N 4.358 124.771 120.400 0.020 0.000 2.360 201 D HA 0.088 3.784 4.640 -1.575 0.000 0.242 201 D C -1.707 174.610 176.300 0.027 0.000 1.184 201 D CA -1.814 52.200 54.000 0.024 0.000 0.930 201 D CB -0.739 40.083 40.800 0.037 0.000 1.161 201 D HN 0.092 nan 8.370 nan 0.000 0.447 202 P HA -0.318 nan 4.420 nan 0.000 0.219 202 P C 1.422 178.729 177.300 0.012 0.000 1.158 202 P CA 2.610 65.717 63.100 0.011 0.000 0.895 202 P CB -0.133 31.578 31.700 0.019 0.000 0.792 203 S N -1.446 114.282 115.700 0.047 0.000 2.359 203 S HA -0.170 3.356 4.470 -1.575 0.000 0.224 203 S C 1.987 176.572 174.600 -0.025 0.000 1.035 203 S CA 1.917 60.132 58.200 0.026 0.000 1.018 203 S CB -1.789 61.463 63.200 0.088 0.000 0.876 203 S HN -0.016 nan 8.310 nan 0.000 0.448 204 V N 2.461 122.423 119.914 0.079 0.000 2.307 204 V HA -0.123 3.052 4.120 -1.575 0.000 0.245 204 V C 2.602 178.668 176.094 -0.047 0.000 1.045 204 V CA 1.463 63.801 62.300 0.063 0.000 1.024 204 V CB -0.829 31.055 31.823 0.102 0.000 0.651 204 V HN 0.421 nan 8.190 nan 0.000 0.449 205 I N 0.601 121.142 120.570 -0.047 0.000 2.091 205 I HA -0.266 2.960 4.170 -1.575 0.000 0.239 205 I C 2.609 178.671 176.117 -0.092 0.000 1.061 205 I CA 2.318 63.568 61.300 -0.084 0.000 1.317 205 I CB -1.900 36.056 38.000 -0.073 0.000 1.031 205 I HN 0.338 nan 8.210 nan 0.000 0.401 206 T N 2.004 116.505 114.554 -0.088 0.000 2.665 206 T HA -0.190 3.215 4.350 -1.575 0.000 0.268 206 T C 2.166 176.790 174.700 -0.126 0.000 1.035 206 T CA 1.368 63.410 62.100 -0.096 0.000 1.151 206 T CB -0.564 68.240 68.868 -0.107 0.000 0.862 206 T HN 0.241 nan 8.240 nan 0.000 0.438 207 L N 0.643 121.720 121.223 -0.243 0.000 2.043 207 L HA -0.193 3.202 4.340 -1.575 0.000 0.212 207 L C 2.750 179.491 176.870 -0.216 0.000 1.075 207 L CA 1.618 56.171 54.840 -0.478 0.000 0.752 207 L CB -0.650 40.816 42.059 -0.988 0.000 0.891 207 L HN 0.396 nan 8.230 nan 0.000 0.432 208 E N 0.100 120.255 120.200 -0.075 0.000 2.077 208 E HA -0.203 3.202 4.350 -1.575 0.000 0.193 208 E C 1.699 178.422 176.600 0.205 0.000 0.989 208 E CA 1.490 57.976 56.400 0.142 0.000 0.800 208 E CB -0.244 29.480 29.700 0.039 0.000 0.746 208 E HN 0.599 nan 8.360 nan 0.000 0.452 209 N N -0.198 118.558 118.700 0.093 0.000 2.550 209 N HA -0.010 3.785 4.740 -1.575 0.000 0.186 209 N C 0.692 176.283 175.510 0.135 0.000 1.110 209 N CA 0.380 53.494 53.050 0.107 0.000 0.912 209 N CB 0.356 38.863 38.487 0.032 0.000 0.968 209 N HN -0.088 nan 8.380 nan 0.000 0.448 210 S N -1.149 114.649 115.700 0.163 0.000 2.701 210 S HA 0.053 3.578 4.470 -1.575 0.000 0.242 210 S C 0.684 175.473 174.600 0.314 0.000 1.025 210 S CA -0.776 57.524 58.200 0.168 0.000 1.016 210 S CB 0.100 63.340 63.200 0.068 0.000 0.977 210 S HN 0.432 nan 8.310 nan 0.000 0.546 211 W N 3.243 124.711 121.300 0.281 0.000 2.315 211 W HA -0.152 3.571 4.660 -1.561 0.000 0.323 211 W C 2.169 178.776 176.519 0.146 0.000 1.233 211 W CA 2.110 59.652 57.345 0.329 0.000 1.267 211 W CB -0.957 28.687 29.460 0.308 0.000 1.160 211 W HN 0.306 nan 8.180 nan 0.000 0.474 212 G N -0.132 108.767 108.800 0.165 0.000 2.418 212 G HA2 -0.310 2.705 3.960 -1.575 0.000 0.217 212 G HA3 -0.310 2.705 3.960 -1.575 0.000 0.217 212 G C 1.631 176.454 174.900 -0.128 0.000 1.158 212 G CA 1.096 46.135 45.100 -0.101 0.000 0.771 212 G HN 0.318 nan 8.290 nan 0.000 0.545 213 R N -0.108 120.377 120.500 -0.025 0.000 2.080 213 R HA 0.024 3.420 4.340 -1.575 0.000 0.236 213 R C 2.612 178.854 176.300 -0.098 0.000 1.137 213 R CA 1.243 57.313 56.100 -0.051 0.000 0.943 213 R CB -0.386 29.911 30.300 -0.006 0.000 0.846 213 R HN 0.392 nan 8.270 nan 0.000 0.431 214 L N 0.078 121.275 121.223 -0.044 0.000 2.046 214 L HA -0.176 3.219 4.340 -1.575 0.000 0.208 214 L C 2.543 179.324 176.870 -0.148 0.000 1.077 214 L CA 1.430 56.257 54.840 -0.021 0.000 0.747 214 L CB -0.451 41.687 42.059 0.131 0.000 0.896 214 L HN 0.226 nan 8.230 nan 0.000 0.432 215 S N -0.636 114.891 115.700 -0.288 0.000 2.374 215 S HA -0.199 3.326 4.470 -1.575 0.000 0.227 215 S C 2.000 176.427 174.600 -0.287 0.000 1.037 215 S CA 1.957 59.931 58.200 -0.375 0.000 1.024 215 S CB -0.398 62.421 63.200 -0.635 0.000 0.861 215 S HN 0.478 nan 8.310 nan 0.000 0.456 216 T N 2.349 116.748 114.554 -0.258 0.000 2.701 216 T HA -0.017 3.389 4.350 -1.575 0.000 0.263 216 T C 2.206 176.750 174.700 -0.260 0.000 1.040 216 T CA 1.241 63.204 62.100 -0.229 0.000 1.147 216 T CB -0.612 68.148 68.868 -0.181 0.000 0.865 216 T HN 0.465 nan 8.240 nan 0.000 0.426 217 A N 1.365 123.983 122.820 -0.337 0.000 1.865 217 A HA -0.053 3.322 4.320 -1.575 0.000 0.217 217 A C 2.315 179.538 177.584 -0.602 0.000 1.191 217 A CA 1.413 53.101 52.037 -0.581 0.000 0.623 217 A CB -0.945 17.514 19.000 -0.901 0.000 0.826 217 A HN 0.526 nan 8.150 nan 0.000 0.444 218 I N -0.591 119.753 120.570 -0.376 0.000 2.264 218 I HA -0.341 2.884 4.170 -1.575 0.000 0.248 218 I C 2.770 178.912 176.117 0.041 0.000 1.111 218 I CA 1.685 62.987 61.300 0.005 0.000 1.382 218 I CB -0.409 37.660 38.000 0.115 0.000 1.060 218 I HN 0.473 nan 8.210 nan 0.000 0.418 219 Q N 0.484 120.208 119.800 -0.127 0.000 2.137 219 Q HA -0.191 3.204 4.340 -1.575 0.000 0.198 219 Q C 1.846 177.792 176.000 -0.091 0.000 0.960 219 Q CA 1.404 57.101 55.803 -0.176 0.000 0.847 219 Q CB -0.012 28.579 28.738 -0.246 0.000 0.915 219 Q HN 0.634 nan 8.270 nan 0.000 0.448 220 E N 0.641 120.776 120.200 -0.108 0.000 2.489 220 E HA 0.010 3.415 4.350 -1.575 0.000 0.193 220 E C -0.176 176.406 176.600 -0.030 0.000 1.057 220 E CA 0.052 56.405 56.400 -0.078 0.000 0.866 220 E CB 0.257 29.885 29.700 -0.120 0.000 0.916 220 E HN 0.017 nan 8.360 nan 0.000 0.500 221 S N 1.729 117.440 115.700 0.019 0.000 2.455 221 S HA 0.070 3.595 4.470 -1.575 0.000 0.278 221 S C -0.061 174.576 174.600 0.062 0.000 1.216 221 S CA -0.775 57.452 58.200 0.044 0.000 1.055 221 S CB 0.048 63.319 63.200 0.118 0.000 0.939 221 S HN 0.410 nan 8.310 nan 0.000 0.494 222 N N 2.582 121.299 118.700 0.027 0.000 2.492 222 N HA 0.168 3.963 4.740 -1.575 0.000 0.262 222 N C 0.296 175.776 175.510 -0.050 0.000 1.202 222 N CA -0.289 52.767 53.050 0.009 0.000 0.926 222 N CB 0.023 38.518 38.487 0.013 0.000 1.078 222 N HN 0.823 nan 8.380 nan 0.000 0.454 223 Q N 0.657 120.404 119.800 -0.089 0.000 2.405 223 Q HA -0.291 3.104 4.340 -1.575 0.000 0.265 223 Q C 0.978 176.863 176.000 -0.192 0.000 1.096 223 Q CA 1.315 57.042 55.803 -0.126 0.000 0.982 223 Q CB -2.282 26.428 28.738 -0.046 0.000 1.426 223 Q HN 1.333 nan 8.270 nan 0.000 0.527 224 G N -1.744 106.851 108.800 -0.343 0.000 2.284 224 G HA2 -0.251 2.764 3.960 -1.575 0.000 0.247 224 G HA3 -0.251 2.764 3.960 -1.575 0.000 0.247 224 G C 0.411 175.341 174.900 0.051 0.000 1.012 224 G CA -0.065 44.912 45.100 -0.204 0.000 0.618 224 G HN 1.638 nan 8.290 nan 0.000 0.521 225 A N 0.938 123.790 122.820 0.053 0.000 2.444 225 A HA 0.589 3.965 4.320 -1.575 0.000 0.273 225 A C 0.090 177.845 177.584 0.286 0.000 1.136 225 A CA -0.163 51.952 52.037 0.131 0.000 0.799 225 A CB -0.138 18.902 19.000 0.067 0.000 1.081 225 A HN 0.571 nan 8.150 nan 0.000 0.509 226 F N 2.256 122.220 119.950 0.024 0.000 2.504 226 F HA 0.278 3.857 4.527 -1.579 0.000 0.369 226 F C 1.580 177.398 175.800 0.030 0.000 1.082 226 F CA -0.174 57.841 58.000 0.024 0.000 1.216 226 F CB 0.477 39.492 39.000 0.025 0.000 1.108 226 F HN 0.746 nan 8.300 nan 0.000 0.554 227 A N 2.788 125.667 122.820 0.098 0.000 1.940 227 A HA -0.063 3.312 4.320 -1.575 0.000 0.219 227 A C 0.815 178.444 177.584 0.075 0.000 1.176 227 A CA 1.489 53.559 52.037 0.054 0.000 0.631 227 A CB -0.295 18.698 19.000 -0.011 0.000 0.814 227 A HN 0.541 nan 8.150 nan 0.000 0.446 228 S N -0.789 114.960 115.700 0.082 0.000 2.548 228 S HA 0.525 4.050 4.470 -1.575 0.000 0.276 228 S C -3.054 171.616 174.600 0.117 0.000 1.129 228 S CA -1.010 57.241 58.200 0.084 0.000 0.931 228 S CB 1.781 64.997 63.200 0.027 0.000 1.068 228 S HN 0.034 nan 8.310 nan 0.000 0.480 229 P HA 0.214 nan 4.420 nan 0.000 0.262 229 P C -0.973 176.285 177.300 -0.070 0.000 1.199 229 P CA 0.139 63.223 63.100 -0.028 0.000 0.763 229 P CB 0.045 31.729 31.700 -0.027 0.000 0.790 230 I N 3.820 124.345 120.570 -0.075 0.000 2.291 230 I HA 0.118 3.343 4.170 -1.575 0.000 0.290 230 I C 0.713 176.698 176.117 -0.220 0.000 1.050 230 I CA -0.399 60.853 61.300 -0.081 0.000 1.245 230 I CB 0.507 38.526 38.000 0.033 0.000 1.405 230 I HN 0.203 nan 8.210 nan 0.000 0.478 231 Q N 5.429 125.101 119.800 -0.213 0.000 2.300 231 Q HA 0.239 3.634 4.340 -1.575 0.000 0.262 231 Q C -0.611 175.175 176.000 -0.358 0.000 1.109 231 Q CA -0.349 55.280 55.803 -0.290 0.000 0.905 231 Q CB 0.971 29.601 28.738 -0.180 0.000 1.280 231 Q HN 0.457 nan 8.270 nan 0.000 0.426 232 L N 1.928 122.759 121.223 -0.654 0.000 2.440 232 L HA 0.326 3.721 4.340 -1.575 0.000 0.262 232 L C -0.086 176.427 176.870 -0.596 0.000 1.072 232 L CA -0.120 54.319 54.840 -0.669 0.000 0.798 232 L CB 1.148 42.671 42.059 -0.894 0.000 1.307 232 L HN 0.521 nan 8.230 nan 0.000 0.475 233 Q N 0.523 120.165 119.800 -0.263 0.000 2.333 233 Q HA 0.426 3.821 4.340 -1.575 0.000 0.267 233 Q C -0.801 175.366 176.000 0.277 0.000 1.012 233 Q CA -0.763 55.047 55.803 0.011 0.000 0.824 233 Q CB 1.691 30.419 28.738 -0.018 0.000 1.290 233 Q HN 0.483 nan 8.270 nan 0.000 0.449 234 R N 2.075 122.788 120.500 0.355 0.000 2.577 234 R HA 0.186 3.581 4.340 -1.575 0.000 0.269 234 R C 1.132 177.492 176.300 0.100 0.000 1.084 234 R CA -0.108 56.116 56.100 0.206 0.000 1.163 234 R CB 0.670 31.019 30.300 0.082 0.000 1.100 234 R HN 0.799 nan 8.270 nan 0.000 0.547 235 R N 0.802 121.341 120.500 0.065 0.000 2.133 235 R HA -0.200 3.195 4.340 -1.575 0.000 0.247 235 R C 0.935 177.259 176.300 0.040 0.000 1.151 235 R CA 2.298 58.436 56.100 0.062 0.000 0.971 235 R CB -0.249 30.087 30.300 0.060 0.000 0.866 235 R HN 0.727 nan 8.270 nan 0.000 0.447 236 N N -1.136 117.583 118.700 0.031 0.000 2.322 236 N HA 0.061 3.857 4.740 -1.575 0.000 0.194 236 N C 0.927 176.452 175.510 0.025 0.000 1.126 236 N CA 0.887 53.950 53.050 0.022 0.000 0.845 236 N CB 0.778 39.274 38.487 0.013 0.000 0.976 236 N HN 0.358 nan 8.380 nan 0.000 0.475 237 G N -0.700 108.121 108.800 0.036 0.000 2.258 237 G HA2 -0.282 2.733 3.960 -1.575 0.000 0.233 237 G HA3 -0.282 2.733 3.960 -1.575 0.000 0.233 237 G C -0.080 174.845 174.900 0.043 0.000 1.006 237 G CA 0.187 45.306 45.100 0.031 0.000 0.620 237 G HN 0.425 nan 8.290 nan 0.000 0.511 238 S N 1.707 117.440 115.700 0.055 0.000 2.537 238 S HA 0.460 3.985 4.470 -1.575 0.000 0.286 238 S C 0.420 175.091 174.600 0.119 0.000 1.299 238 S CA 0.212 58.452 58.200 0.067 0.000 1.067 238 S CB 1.166 64.401 63.200 0.059 0.000 0.864 238 S HN 0.477 nan 8.310 nan 0.000 0.494 239 K N 2.580 123.030 120.400 0.083 0.000 2.218 239 K HA 0.498 3.873 4.320 -1.575 0.000 0.276 239 K C -0.252 176.431 176.600 0.138 0.000 1.022 239 K CA -0.155 56.168 56.287 0.060 0.000 0.946 239 K CB 0.298 32.782 32.500 -0.027 0.000 1.000 239 K HN 0.574 nan 8.250 nan 0.000 0.468 240 F N -1.905 118.015 119.950 -0.050 0.000 2.565 240 F HA 0.598 4.178 4.527 -1.577 0.000 0.313 240 F C -0.602 175.134 175.800 -0.107 0.000 1.091 240 F CA -1.080 56.888 58.000 -0.053 0.000 0.915 240 F CB 1.638 40.612 39.000 -0.043 0.000 1.208 240 F HN 0.223 nan 8.300 nan 0.000 0.453 241 S N 2.184 117.806 115.700 -0.130 0.000 2.480 241 S HA 0.605 4.130 4.470 -1.575 0.000 0.286 241 S C -0.382 173.859 174.600 -0.598 0.000 1.180 241 S CA -0.735 57.204 58.200 -0.434 0.000 1.075 241 S CB 1.530 64.453 63.200 -0.461 0.000 0.996 241 S HN 0.552 nan 8.310 nan 0.000 0.487 242 V N 3.553 123.114 119.914 -0.588 0.000 2.567 242 V HA 0.285 3.460 4.120 -1.575 0.000 0.289 242 V C -0.471 175.245 176.094 -0.630 0.000 1.049 242 V CA -0.192 61.845 62.300 -0.438 0.000 0.969 242 V CB 0.794 32.454 31.823 -0.272 0.000 0.995 242 V HN 1.016 nan 8.190 nan 0.000 0.471 243 Y N 0.334 120.522 120.300 -0.187 0.000 2.432 243 Y HA 0.409 4.017 4.550 -1.570 0.000 0.252 243 Y C 0.701 176.375 175.900 -0.376 0.000 1.097 243 Y CA -0.372 57.624 58.100 -0.173 0.000 1.250 243 Y CB 1.033 39.453 38.460 -0.068 0.000 1.245 243 Y HN 0.572 nan 8.280 nan 0.000 0.522 244 D N -1.304 118.800 120.400 -0.494 0.000 2.599 244 D HA 0.210 3.905 4.640 -1.575 0.000 0.252 244 D C 0.662 176.580 176.300 -0.637 0.000 1.232 244 D CA -0.166 53.506 54.000 -0.547 0.000 0.819 244 D CB 2.949 43.648 40.800 -0.167 0.000 1.401 244 D HN -0.187 nan 8.370 nan 0.000 0.429 245 V N 1.437 121.139 119.914 -0.354 0.000 2.392 245 V HA -0.266 2.909 4.120 -1.575 0.000 0.249 245 V C 2.466 178.529 176.094 -0.052 0.000 1.059 245 V CA 2.433 64.683 62.300 -0.083 0.000 1.051 245 V CB -0.870 31.020 31.823 0.111 0.000 0.658 245 V HN 0.691 nan 8.190 nan 0.000 0.455 246 S N 0.920 116.586 115.700 -0.057 0.000 2.381 246 S HA -0.302 3.223 4.470 -1.575 0.000 0.230 246 S C 1.841 176.437 174.600 -0.007 0.000 1.052 246 S CA 2.120 60.308 58.200 -0.019 0.000 1.068 246 S CB -0.819 62.367 63.200 -0.022 0.000 0.918 246 S HN 0.445 nan 8.310 nan 0.000 0.448 247 I N 2.153 122.704 120.570 -0.033 0.000 2.286 247 I HA -0.050 3.175 4.170 -1.575 0.000 0.248 247 I C 2.255 178.393 176.117 0.036 0.000 1.115 247 I CA 1.075 62.376 61.300 0.002 0.000 1.392 247 I CB -0.592 37.406 38.000 -0.003 0.000 1.065 247 I HN 0.285 nan 8.210 nan 0.000 0.418 248 L N -0.326 120.914 121.223 0.029 0.000 2.552 248 L HA -0.080 3.315 4.340 -1.575 0.000 0.227 248 L C 2.228 179.168 176.870 0.117 0.000 1.146 248 L CA 0.004 54.903 54.840 0.098 0.000 0.858 248 L CB -0.413 41.722 42.059 0.126 0.000 0.969 248 L HN 0.198 nan 8.230 nan 0.000 0.451 249 I N 1.125 121.745 120.570 0.085 0.000 2.091 249 I HA -0.207 3.018 4.170 -1.575 0.000 0.239 249 I C -0.108 176.069 176.117 0.101 0.000 1.061 249 I CA 1.989 63.339 61.300 0.084 0.000 1.317 249 I CB -2.316 35.721 38.000 0.062 0.000 1.031 249 I HN 0.222 nan 8.210 nan 0.000 0.401 250 P HA 0.037 nan 4.420 nan 0.000 0.245 250 P C 1.608 179.019 177.300 0.185 0.000 1.212 250 P CA 0.681 63.856 63.100 0.125 0.000 0.774 250 P CB 0.281 32.048 31.700 0.111 0.000 0.999 251 I N -1.039 119.656 120.570 0.209 0.000 2.731 251 I HA 0.087 3.312 4.170 -1.575 0.000 0.235 251 I C 1.463 177.826 176.117 0.410 0.000 1.064 251 I CA -0.177 61.308 61.300 0.309 0.000 1.439 251 I CB -1.015 37.133 38.000 0.247 0.000 1.255 251 I HN -0.084 nan 8.210 nan 0.000 0.446 252 I N 0.704 121.483 120.570 0.348 0.000 2.638 252 I HA 0.231 3.456 4.170 -1.575 0.000 0.286 252 I C 0.965 177.124 176.117 0.069 0.000 1.088 252 I CA 0.164 61.559 61.300 0.160 0.000 1.397 252 I CB 1.663 39.715 38.000 0.088 0.000 1.414 252 I HN 0.228 nan 8.210 nan 0.000 0.566 253 A N 7.330 130.143 122.820 -0.012 0.000 1.997 253 A HA 0.450 3.825 4.320 -1.575 0.000 0.198 253 A C 0.195 177.790 177.584 0.018 0.000 1.449 253 A CA 0.088 52.138 52.037 0.021 0.000 0.908 253 A CB 0.238 19.254 19.000 0.026 0.000 0.984 253 A HN 0.550 nan 8.150 nan 0.000 0.487 254 L N 0.383 121.628 121.223 0.037 0.000 2.381 254 L HA 0.648 4.043 4.340 -1.575 0.000 0.268 254 L C -0.880 176.074 176.870 0.141 0.000 0.997 254 L CA -0.331 54.573 54.840 0.106 0.000 0.818 254 L CB 2.096 44.246 42.059 0.151 0.000 1.310 254 L HN 0.254 nan 8.230 nan 0.000 0.416 255 M N 2.379 121.980 119.600 0.000 0.000 2.464 255 M HA 0.414 3.949 4.480 -1.575 0.000 0.308 255 M C -0.749 175.412 176.300 -0.232 0.000 1.127 255 M CA -0.851 54.278 55.300 -0.287 0.000 0.913 255 M CB 2.931 35.370 32.600 -0.269 0.000 1.689 255 M HN 0.303 nan 8.290 nan 0.000 0.445 256 V N 2.973 122.557 119.914 -0.550 0.000 2.649 256 V HA 0.152 3.327 4.120 -1.575 0.000 0.292 256 V C -0.974 175.047 176.094 -0.122 0.000 1.055 256 V CA -0.154 62.021 62.300 -0.209 0.000 1.023 256 V CB 0.829 32.508 31.823 -0.239 0.000 0.992 256 V HN 0.716 nan 8.190 nan 0.000 0.480 257 Y N 6.672 126.908 120.300 -0.107 0.000 2.729 257 Y HA 0.169 3.773 4.550 -1.577 0.000 0.331 257 Y C 0.934 176.770 175.900 -0.107 0.000 1.208 257 Y CA 0.536 58.577 58.100 -0.098 0.000 1.521 257 Y CB 0.560 38.981 38.460 -0.066 0.000 1.233 257 Y HN 0.791 nan 8.280 nan 0.000 0.539 258 R N 3.842 124.087 120.500 -0.424 0.000 2.013 258 R HA 0.243 3.638 4.340 -1.575 0.000 0.198 258 R C 0.048 176.132 176.300 -0.360 0.000 1.407 258 R CA 1.229 57.154 56.100 -0.290 0.000 1.140 258 R CB -0.551 29.589 30.300 -0.267 0.000 1.011 258 R HN 0.766 nan 8.270 nan 0.000 0.472 259 C N -0.747 118.255 119.300 -0.496 0.000 2.564 259 C HA 0.900 4.415 4.460 -1.575 0.000 0.381 259 C C 0.483 175.175 174.990 -0.497 0.000 1.297 259 C CA -1.731 57.077 59.018 -0.350 0.000 1.846 259 C CB 0.971 28.586 27.740 -0.209 0.000 2.198 259 C HN 0.544 nan 8.230 nan 0.000 0.507 260 A N 1.607 124.326 122.820 -0.168 0.000 2.498 260 A HA 0.560 3.936 4.320 -1.575 0.000 0.239 260 A C -2.119 175.401 177.584 -0.107 0.000 1.068 260 A CA -0.412 51.604 52.037 -0.035 0.000 0.766 260 A CB -1.093 17.926 19.000 0.032 0.000 1.003 260 A HN 0.830 nan 8.150 nan 0.000 0.497 261 P HA 0.163 nan 4.420 nan 0.000 0.268 261 P C -1.814 175.459 177.300 -0.045 0.000 1.208 261 P CA -0.676 62.387 63.100 -0.061 0.000 0.777 261 P CB 0.033 31.737 31.700 0.006 0.000 0.875 262 P HA 0.133 nan 4.420 nan 0.000 0.317 262 P C -1.998 175.292 177.300 -0.016 0.000 1.316 262 P CA -0.596 62.488 63.100 -0.027 0.000 0.744 262 P CB -1.167 30.523 31.700 -0.016 0.000 1.521 263 P HA 0.106 nan 4.420 nan 0.000 0.238 263 P C 0.186 177.466 177.300 -0.034 0.000 1.714 263 P CA 0.601 63.686 63.100 -0.025 0.000 0.908 263 P CB -1.374 30.308 31.700 -0.031 0.000 1.893 264 S N 0.355 116.046 115.700 -0.016 0.000 3.447 264 S HA -0.176 3.349 4.470 -1.575 0.000 0.371 264 S C 1.362 175.971 174.600 0.015 0.000 0.951 264 S CA 0.714 58.912 58.200 -0.002 0.000 1.269 264 S CB -2.343 nan 63.200 nan 0.000 0.919 264 S HN 0.341 nan 8.310 nan 0.000 0.516 265 S N 0.530 116.264 115.700 0.056 0.000 2.547 265 S HA -0.014 3.511 4.470 -1.575 0.000 0.235 265 S C 1.084 175.884 174.600 0.332 0.000 0.980 265 S CA 1.015 59.308 58.200 0.154 0.000 0.941 265 S CB -0.071 63.212 63.200 0.139 0.000 0.763 265 S HN 1.045 nan 8.310 nan 0.000 0.532 266 Q N 1.587 121.528 119.800 0.235 0.000 2.337 266 Q HA 0.487 3.882 4.340 -1.575 0.000 0.255 266 Q C -0.423 175.790 176.000 0.356 0.000 0.997 266 Q CA -0.572 55.370 55.803 0.232 0.000 0.925 266 Q CB -0.342 28.460 28.738 0.107 0.000 1.212 266 Q HN 0.477 nan 8.270 nan 0.000 0.436 267 F N 0.000 119.956 119.950 0.010 0.000 2.286 267 F HA 0.000 3.582 4.527 -1.575 0.000 0.279 267 F CA 0.000 58.006 58.000 0.010 0.000 1.383 267 F CB 0.000 39.005 39.000 0.009 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574