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 1jay_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVALLGGTG NLGKGLALRL ATLGHEIVVG SRREEKAEAK AAEYRRIAGD DATA SEQUENCE ASITGMKNED AAEACDIAVL TIPWEHAIDT ARDLKNILRE KIVVSPLVPV DATA SEQUENCE SRGAKGFTYS SERSAAEIVA EVLESEKVVS ALHTIPAARF ANLDEKFDWD DATA SEQUENCE VPVCGDDDES KKVVMSLISE IDGLRPLDAG PLSNSRLVES LTPLILNIMR DATA SEQUENCE FNGMGELGIK FL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.403 176.300 0.172 0.000 1.140 1 M CA 0.000 55.424 55.300 0.207 0.000 0.988 1 M CB 0.000 32.680 32.600 0.133 0.000 1.302 2 R N 1.033 121.591 120.500 0.096 0.000 2.207 2 R HA 0.705 5.045 4.340 -0.000 0.000 0.334 2 R C -1.311 175.021 176.300 0.054 0.000 1.013 2 R CA -0.572 55.573 56.100 0.074 0.000 0.858 2 R CB 1.709 32.041 30.300 0.053 0.000 1.094 2 R HN 0.436 nan 8.270 nan 0.000 0.457 3 V N 2.750 122.697 119.914 0.055 0.000 2.409 3 V HA 0.461 4.581 4.120 -0.000 0.000 0.291 3 V C 0.003 176.122 176.094 0.042 0.000 1.020 3 V CA -0.871 61.449 62.300 0.033 0.000 0.848 3 V CB 1.606 33.435 31.823 0.010 0.000 0.990 3 V HN 0.862 nan 8.190 nan 0.000 0.430 4 A N 5.998 128.840 122.820 0.036 0.000 2.301 4 A HA 0.864 5.184 4.320 -0.000 0.000 0.312 4 A C -0.595 177.015 177.584 0.043 0.000 1.182 4 A CA -0.478 51.584 52.037 0.042 0.000 0.826 4 A CB 0.578 19.599 19.000 0.035 0.000 1.134 4 A HN 0.835 nan 8.150 nan 0.000 0.501 5 L N 3.740 124.997 121.223 0.057 0.000 2.313 5 L HA 0.308 4.648 4.340 -0.000 0.000 0.273 5 L C -0.731 176.176 176.870 0.061 0.000 1.028 5 L CA -0.187 54.690 54.840 0.061 0.000 0.871 5 L CB 0.690 42.799 42.059 0.083 0.000 1.242 5 L HN 0.579 nan 8.230 nan 0.000 0.434 6 L N 3.496 124.748 121.223 0.048 0.000 2.360 6 L HA 0.314 4.654 4.340 -0.000 0.000 0.276 6 L C 1.305 178.205 176.870 0.051 0.000 1.121 6 L CA 0.088 54.955 54.840 0.044 0.000 0.845 6 L CB 0.650 42.731 42.059 0.037 0.000 1.143 6 L HN 0.916 nan 8.230 nan 0.000 0.452 7 G N 2.544 111.374 108.800 0.050 0.000 2.176 7 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 7 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 7 G C 0.836 175.782 174.900 0.076 0.000 1.024 7 G CA 0.181 45.314 45.100 0.055 0.000 0.755 7 G HN 0.979 nan 8.290 nan 0.000 0.507 8 G N -0.177 108.677 108.800 0.091 0.000 2.776 8 G HA2 0.211 4.171 3.960 -0.000 0.000 0.209 8 G HA3 0.211 4.171 3.960 -0.000 0.000 0.209 8 G C 1.535 176.567 174.900 0.220 0.000 1.145 8 G CA 1.803 46.988 45.100 0.142 0.000 0.791 8 G HN 1.303 nan 8.290 nan 0.000 0.530 9 T N -2.363 112.279 114.554 0.147 0.000 3.113 9 T HA 0.324 4.674 4.350 -0.000 0.000 0.256 9 T C 1.431 176.224 174.700 0.155 0.000 1.131 9 T CA 0.420 62.597 62.100 0.129 0.000 1.074 9 T CB 0.541 69.433 68.868 0.040 0.000 0.944 9 T HN 0.189 nan 8.240 nan 0.000 0.516 10 G N 1.000 109.884 108.800 0.139 0.000 2.641 10 G HA2 0.361 4.321 3.960 -0.000 0.000 0.239 10 G HA3 0.361 4.321 3.960 -0.000 0.000 0.239 10 G C 0.526 175.496 174.900 0.115 0.000 1.402 10 G CA -0.593 44.574 45.100 0.112 0.000 1.046 10 G HN 0.286 nan 8.290 nan 0.000 0.565 11 N N -1.023 117.728 118.700 0.084 0.000 2.025 11 N HA -0.142 4.598 4.740 -0.000 0.000 0.194 11 N C 2.120 177.671 175.510 0.068 0.000 1.044 11 N CA 1.113 54.206 53.050 0.071 0.000 0.851 11 N CB -0.174 38.345 38.487 0.053 0.000 1.036 11 N HN 0.238 nan 8.380 nan 0.000 0.422 12 L N 0.790 122.050 121.223 0.060 0.000 2.156 12 L HA 0.138 4.478 4.340 -0.000 0.000 0.208 12 L C 2.078 178.995 176.870 0.079 0.000 1.095 12 L CA 1.297 56.177 54.840 0.067 0.000 0.770 12 L CB -0.951 41.119 42.059 0.019 0.000 0.914 12 L HN 0.179 nan 8.230 nan 0.000 0.439 13 G N -0.597 108.245 108.800 0.069 0.000 2.440 13 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.218 13 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.218 13 G C 1.693 176.563 174.900 -0.050 0.000 1.154 13 G CA 0.926 46.065 45.100 0.065 0.000 0.767 13 G HN 0.452 nan 8.290 nan 0.000 0.552 14 K N 0.276 120.613 120.400 -0.107 0.000 2.009 14 K HA -0.038 4.281 4.320 -0.000 0.000 0.210 14 K C 2.620 178.972 176.600 -0.414 0.000 1.049 14 K CA 1.659 57.639 56.287 -0.512 0.000 0.929 14 K CB -0.696 31.669 32.500 -0.224 0.000 0.714 14 K HN 0.210 nan 8.250 nan 0.000 0.440 15 G N 1.194 109.902 108.800 -0.153 0.000 2.418 15 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 15 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 15 G C 1.521 176.275 174.900 -0.243 0.000 1.158 15 G CA 0.748 45.714 45.100 -0.223 0.000 0.771 15 G HN 0.234 nan 8.290 nan 0.000 0.545 16 L N 0.589 121.848 121.223 0.060 0.000 2.046 16 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 16 L C 3.419 180.272 176.870 -0.030 0.000 1.077 16 L CA 0.984 55.892 54.840 0.114 0.000 0.747 16 L CB -0.386 41.757 42.059 0.139 0.000 0.896 16 L HN 0.314 nan 8.230 nan 0.000 0.432 17 A N 0.253 123.002 122.820 -0.118 0.000 1.877 17 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 17 A C 2.229 179.736 177.584 -0.128 0.000 1.186 17 A CA 1.496 53.463 52.037 -0.116 0.000 0.620 17 A CB -0.728 18.136 19.000 -0.225 0.000 0.822 17 A HN 0.345 nan 8.150 nan 0.000 0.443 18 L N -1.052 120.027 121.223 -0.238 0.000 2.017 18 L HA -0.182 4.157 4.340 -0.000 0.000 0.208 18 L C 2.924 179.721 176.870 -0.121 0.000 1.073 18 L CA 1.277 56.015 54.840 -0.170 0.000 0.745 18 L CB -0.577 41.353 42.059 -0.214 0.000 0.894 18 L HN 0.320 nan 8.230 nan 0.000 0.432 19 R N 0.287 120.682 120.500 -0.174 0.000 2.073 19 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 19 R C 2.240 178.547 176.300 0.011 0.000 1.134 19 R CA 1.264 57.296 56.100 -0.113 0.000 0.952 19 R CB -0.691 29.493 30.300 -0.194 0.000 0.850 19 R HN 0.382 nan 8.270 nan 0.000 0.433 20 L N 0.249 121.497 121.223 0.042 0.000 2.109 20 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 20 L C 2.683 179.658 176.870 0.176 0.000 1.086 20 L CA 0.972 55.897 54.840 0.141 0.000 0.760 20 L CB -0.566 41.544 42.059 0.084 0.000 0.910 20 L HN 0.154 nan 8.230 nan 0.000 0.437 21 A N 0.329 123.201 122.820 0.087 0.000 1.930 21 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 21 A C 2.406 180.012 177.584 0.037 0.000 1.175 21 A CA 2.088 54.167 52.037 0.070 0.000 0.627 21 A CB -0.928 18.103 19.000 0.051 0.000 0.815 21 A HN 0.503 nan 8.150 nan 0.000 0.443 22 T N -1.880 112.688 114.554 0.023 0.000 3.007 22 T HA 0.060 4.410 4.350 -0.000 0.000 0.270 22 T C 1.409 176.111 174.700 0.003 0.000 1.107 22 T CA 1.153 63.256 62.100 0.004 0.000 1.118 22 T CB -0.394 68.468 68.868 -0.010 0.000 0.889 22 T HN 0.299 nan 8.240 nan 0.000 0.506 23 L N 0.477 121.719 121.223 0.031 0.000 2.591 23 L HA 0.383 4.723 4.340 -0.000 0.000 0.228 23 L C 2.076 178.863 176.870 -0.139 0.000 1.133 23 L CA 0.442 55.287 54.840 0.009 0.000 0.880 23 L CB -0.389 41.754 42.059 0.140 0.000 1.033 23 L HN 0.613 nan 8.230 nan 0.000 0.450 24 G N -1.259 107.469 108.800 -0.120 0.000 2.176 24 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.232 24 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.232 24 G C 0.284 175.038 174.900 -0.243 0.000 0.986 24 G CA -0.427 44.563 45.100 -0.183 0.000 0.643 24 G HN 0.377 nan 8.290 nan 0.000 0.522 25 H N 1.232 120.314 119.070 0.019 0.000 2.690 25 H HA 0.338 4.894 4.556 -0.000 0.000 0.365 25 H C 0.363 175.705 175.328 0.025 0.000 1.142 25 H CA 0.261 56.323 56.048 0.023 0.000 1.417 25 H CB 0.634 30.412 29.762 0.028 0.000 1.446 25 H HN 0.470 nan 8.280 nan 0.000 0.599 26 E N 2.216 122.498 120.200 0.136 0.000 2.194 26 E HA 0.194 4.544 4.350 -0.000 0.000 0.284 26 E C -0.109 176.551 176.600 0.099 0.000 1.035 26 E CA -0.423 56.030 56.400 0.089 0.000 0.836 26 E CB 0.878 30.618 29.700 0.067 0.000 1.070 26 E HN 0.228 nan 8.360 nan 0.000 0.401 27 I N 3.333 123.956 120.570 0.089 0.000 2.404 27 I HA 0.270 4.440 4.170 -0.000 0.000 0.293 27 I C -0.207 175.957 176.117 0.079 0.000 0.992 27 I CA -0.968 60.386 61.300 0.089 0.000 1.149 27 I CB 1.554 39.614 38.000 0.101 0.000 1.315 27 I HN 0.222 nan 8.210 nan 0.000 0.446 28 V N 6.717 126.674 119.914 0.072 0.000 2.407 28 V HA 0.346 4.465 4.120 -0.000 0.000 0.291 28 V C 0.060 176.197 176.094 0.073 0.000 1.018 28 V CA -0.813 61.524 62.300 0.063 0.000 0.842 28 V CB 2.069 33.919 31.823 0.046 0.000 0.996 28 V HN 0.414 nan 8.190 nan 0.000 0.426 29 V N 4.511 124.474 119.914 0.082 0.000 2.455 29 V HA 0.575 4.695 4.120 -0.000 0.000 0.273 29 V C 0.987 177.112 176.094 0.053 0.000 1.045 29 V CA 0.139 62.495 62.300 0.094 0.000 0.976 29 V CB 1.252 33.134 31.823 0.098 0.000 0.993 29 V HN 0.940 nan 8.190 nan 0.000 0.475 30 G N 3.122 111.954 108.800 0.054 0.000 2.400 30 G HA2 0.624 4.584 3.960 -0.000 0.000 0.333 30 G HA3 0.624 4.584 3.960 -0.000 0.000 0.333 30 G C -0.609 174.308 174.900 0.029 0.000 1.143 30 G CA -0.315 44.805 45.100 0.034 0.000 0.914 30 G HN 0.770 nan 8.290 nan 0.000 0.480 31 S N 0.026 115.735 115.700 0.015 0.000 2.607 31 S HA 0.389 4.859 4.470 -0.000 0.000 0.273 31 S C 0.975 175.576 174.600 0.001 0.000 1.148 31 S CA -0.730 57.474 58.200 0.008 0.000 0.833 31 S CB 1.613 64.812 63.200 -0.003 0.000 1.130 31 S HN 0.548 nan 8.310 nan 0.000 0.470 32 R N 0.405 120.902 120.500 -0.004 0.000 2.189 32 R HA 0.160 4.500 4.340 -0.000 0.000 0.218 32 R C 0.244 176.537 176.300 -0.012 0.000 1.074 32 R CA 0.857 56.951 56.100 -0.011 0.000 0.991 32 R CB 0.062 30.349 30.300 -0.021 0.000 0.883 32 R HN 0.360 nan 8.270 nan 0.000 0.457 33 R N 0.178 120.671 120.500 -0.013 0.000 2.439 33 R HA 0.095 4.435 4.340 -0.000 0.000 0.310 33 R C 0.113 176.404 176.300 -0.015 0.000 0.955 33 R CA -0.303 55.788 56.100 -0.015 0.000 0.853 33 R CB 1.733 32.023 30.300 -0.017 0.000 1.171 33 R HN 0.075 nan 8.270 nan 0.000 0.449 34 E N 2.516 122.708 120.200 -0.013 0.000 2.070 34 E HA -0.296 4.053 4.350 -0.000 0.000 0.197 34 E C 1.283 177.871 176.600 -0.020 0.000 1.004 34 E CA 1.657 58.049 56.400 -0.013 0.000 0.805 34 E CB 0.281 29.975 29.700 -0.011 0.000 0.744 34 E HN 0.597 nan 8.360 nan 0.000 0.451 35 E N 0.315 120.502 120.200 -0.021 0.000 2.110 35 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 35 E C 2.058 178.637 176.600 -0.035 0.000 0.988 35 E CA 1.051 57.436 56.400 -0.026 0.000 0.804 35 E CB 0.019 29.706 29.700 -0.022 0.000 0.745 35 E HN 0.091 nan 8.360 nan 0.000 0.458 36 K N -0.040 120.340 120.400 -0.033 0.000 2.057 36 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 36 K C 2.012 178.575 176.600 -0.061 0.000 1.050 36 K CA 1.001 57.262 56.287 -0.043 0.000 0.935 36 K CB -0.096 32.386 32.500 -0.030 0.000 0.715 36 K HN 0.105 nan 8.250 nan 0.000 0.439 37 A N 1.310 124.102 122.820 -0.047 0.000 1.902 37 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 37 A C 1.818 179.354 177.584 -0.079 0.000 1.181 37 A CA 1.626 53.630 52.037 -0.055 0.000 0.623 37 A CB -0.434 18.552 19.000 -0.023 0.000 0.818 37 A HN 0.445 nan 8.150 nan 0.000 0.443 38 E N -0.245 119.919 120.200 -0.060 0.000 2.077 38 E HA -0.090 4.259 4.350 -0.000 0.000 0.193 38 E C 2.301 178.849 176.600 -0.087 0.000 0.989 38 E CA 0.954 57.318 56.400 -0.060 0.000 0.800 38 E CB -0.277 29.400 29.700 -0.038 0.000 0.746 38 E HN 0.620 nan 8.360 nan 0.000 0.452 39 A N 1.553 124.318 122.820 -0.091 0.000 1.898 39 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 39 A C 1.985 179.461 177.584 -0.181 0.000 1.181 39 A CA 1.183 53.158 52.037 -0.104 0.000 0.620 39 A CB -0.174 18.779 19.000 -0.078 0.000 0.819 39 A HN -0.033 nan 8.150 nan 0.000 0.442 40 K N -0.153 120.091 120.400 -0.260 0.000 2.097 40 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 40 K C 2.284 178.421 176.600 -0.771 0.000 1.050 40 K CA 1.221 57.179 56.287 -0.548 0.000 0.938 40 K CB -0.670 31.505 32.500 -0.542 0.000 0.718 40 K HN 0.444 nan 8.250 nan 0.000 0.442 41 A N 1.537 124.111 122.820 -0.409 0.000 1.908 41 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 41 A C 2.411 179.919 177.584 -0.126 0.000 1.181 41 A CA 2.134 54.044 52.037 -0.211 0.000 0.627 41 A CB -0.572 18.385 19.000 -0.072 0.000 0.818 41 A HN 0.313 nan 8.150 nan 0.000 0.445 42 A N -0.391 122.356 122.820 -0.121 0.000 1.902 42 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 42 A C 2.059 179.617 177.584 -0.045 0.000 1.181 42 A CA 1.795 53.796 52.037 -0.060 0.000 0.623 42 A CB -0.536 18.432 19.000 -0.053 0.000 0.818 42 A HN 0.697 nan 8.150 nan 0.000 0.443 43 E N -1.342 118.797 120.200 -0.102 0.000 2.077 43 E HA -0.220 4.129 4.350 -0.000 0.000 0.193 43 E C 1.739 178.411 176.600 0.120 0.000 0.989 43 E CA 1.407 57.792 56.400 -0.025 0.000 0.800 43 E CB -0.257 29.397 29.700 -0.076 0.000 0.746 43 E HN 0.672 nan 8.360 nan 0.000 0.452 44 Y N 0.955 121.259 120.300 0.007 0.000 2.200 44 Y HA -0.110 4.440 4.550 -0.001 0.000 0.290 44 Y C 2.452 178.354 175.900 0.004 0.000 1.137 44 Y CA 1.454 59.557 58.100 0.006 0.000 1.163 44 Y CB -0.775 37.690 38.460 0.009 0.000 0.988 44 Y HN 0.202 nan 8.280 nan 0.000 0.518 45 R N 0.517 121.109 120.500 0.153 0.000 2.235 45 R HA -0.069 4.271 4.340 -0.000 0.000 0.213 45 R C 2.132 178.468 176.300 0.060 0.000 1.059 45 R CA 1.174 57.327 56.100 0.087 0.000 0.997 45 R CB -0.376 29.958 30.300 0.056 0.000 0.884 45 R HN 0.179 nan 8.270 nan 0.000 0.462 46 R N 1.115 121.651 120.500 0.060 0.000 2.075 46 R HA 0.074 4.414 4.340 -0.000 0.000 0.226 46 R C 2.000 178.326 176.300 0.043 0.000 1.114 46 R CA 1.230 57.355 56.100 0.042 0.000 0.972 46 R CB -0.101 30.220 30.300 0.035 0.000 0.869 46 R HN 0.269 nan 8.270 nan 0.000 0.437 47 I N 0.325 120.932 120.570 0.063 0.000 2.233 47 I HA -0.147 4.023 4.170 -0.000 0.000 0.243 47 I C 2.408 178.541 176.117 0.026 0.000 1.093 47 I CA 1.206 62.533 61.300 0.046 0.000 1.380 47 I CB -0.331 37.705 38.000 0.059 0.000 1.067 47 I HN 0.251 nan 8.210 nan 0.000 0.413 48 A N 0.285 123.125 122.820 0.033 0.000 2.015 48 A HA 0.188 4.508 4.320 -0.000 0.000 0.219 48 A C 1.721 179.312 177.584 0.012 0.000 1.163 48 A CA 1.368 53.413 52.037 0.013 0.000 0.646 48 A CB -0.880 18.131 19.000 0.019 0.000 0.806 48 A HN 0.610 nan 8.150 nan 0.000 0.448 49 G N -0.556 108.256 108.800 0.019 0.000 2.554 49 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 49 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 49 G C -0.260 174.648 174.900 0.013 0.000 1.172 49 G CA 0.182 45.290 45.100 0.013 0.000 0.950 49 G HN 0.545 nan 8.290 nan 0.000 0.557 50 D N 2.542 122.946 120.400 0.007 0.000 2.358 50 D HA 0.610 5.250 4.640 -0.000 0.000 0.258 50 D C 0.359 176.664 176.300 0.008 0.000 1.223 50 D CA 1.420 55.424 54.000 0.006 0.000 0.886 50 D CB 0.426 41.226 40.800 -0.000 0.000 1.120 50 D HN 1.495 nan 8.370 nan 0.000 0.482 51 A N 2.587 125.416 122.820 0.015 0.000 2.583 51 A HA 0.417 4.736 4.320 -0.000 0.000 0.292 51 A C -1.033 176.568 177.584 0.028 0.000 1.045 51 A CA -0.707 51.343 52.037 0.021 0.000 0.672 51 A CB 1.248 20.266 19.000 0.030 0.000 1.283 51 A HN 0.284 nan 8.150 nan 0.000 0.419 52 S N 0.946 116.665 115.700 0.032 0.000 2.466 52 S HA 0.673 5.143 4.470 -0.000 0.000 0.313 52 S C -0.756 173.876 174.600 0.054 0.000 1.078 52 S CA -0.312 57.910 58.200 0.036 0.000 1.115 52 S CB -0.971 62.247 63.200 0.029 0.000 1.006 52 S HN 0.474 nan 8.310 nan 0.000 0.487 53 I N 3.595 124.200 120.570 0.058 0.000 2.512 53 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 53 I C 0.042 176.193 176.117 0.058 0.000 1.069 53 I CA -0.440 60.908 61.300 0.079 0.000 1.056 53 I CB 2.393 40.466 38.000 0.122 0.000 1.229 53 I HN 0.438 nan 8.210 nan 0.000 0.429 54 T N 3.444 118.029 114.554 0.051 0.000 2.864 54 T HA 0.846 5.196 4.350 -0.000 0.000 0.289 54 T C -0.658 174.056 174.700 0.023 0.000 1.082 54 T CA -0.646 61.471 62.100 0.028 0.000 1.009 54 T CB 2.093 70.975 68.868 0.022 0.000 1.234 54 T HN 0.763 nan 8.240 nan 0.000 0.526 55 G N 1.183 109.985 108.800 0.004 0.000 2.571 55 G HA2 0.732 4.692 3.960 -0.000 0.000 0.304 55 G HA3 0.732 4.692 3.960 -0.000 0.000 0.304 55 G C -1.399 173.500 174.900 -0.001 0.000 1.314 55 G CA -0.665 44.433 45.100 -0.003 0.000 0.975 55 G HN 0.742 nan 8.290 nan 0.000 0.485 56 M N -0.034 119.568 119.600 0.003 0.000 2.880 56 M HA 0.385 4.865 4.480 -0.000 0.000 0.269 56 M C -0.606 175.696 176.300 0.004 0.000 1.248 56 M CA -0.955 54.347 55.300 0.003 0.000 0.821 56 M CB 2.243 34.849 32.600 0.009 0.000 1.650 56 M HN 0.307 nan 8.290 nan 0.000 0.479 57 K N 0.922 121.323 120.400 0.002 0.000 2.319 57 K HA 0.156 4.475 4.320 -0.000 0.000 0.265 57 K C 0.580 177.185 176.600 0.008 0.000 1.000 57 K CA -0.306 55.982 56.287 0.003 0.000 0.943 57 K CB 0.389 32.889 32.500 0.000 0.000 0.950 57 K HN 0.488 nan 8.250 nan 0.000 0.485 58 N N 2.077 120.783 118.700 0.010 0.000 2.060 58 N HA -0.253 4.487 4.740 -0.000 0.000 0.195 58 N C 1.552 177.071 175.510 0.014 0.000 1.028 58 N CA 1.499 54.558 53.050 0.015 0.000 0.861 58 N CB -0.060 38.436 38.487 0.015 0.000 1.029 58 N HN 0.634 nan 8.380 nan 0.000 0.428 59 E N 0.534 120.741 120.200 0.010 0.000 2.077 59 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 59 E C 0.762 177.368 176.600 0.011 0.000 0.989 59 E CA 1.189 57.595 56.400 0.010 0.000 0.800 59 E CB 0.114 29.818 29.700 0.007 0.000 0.746 59 E HN 0.243 nan 8.360 nan 0.000 0.452 60 D N 0.071 120.477 120.400 0.010 0.000 2.149 60 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 60 D C 1.811 178.120 176.300 0.015 0.000 0.972 60 D CA 1.217 55.223 54.000 0.011 0.000 0.835 60 D CB -0.296 40.510 40.800 0.009 0.000 0.966 60 D HN 0.291 nan 8.370 nan 0.000 0.476 61 A N 1.190 124.020 122.820 0.017 0.000 1.902 61 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 61 A C 2.322 179.920 177.584 0.023 0.000 1.181 61 A CA 2.167 54.218 52.037 0.023 0.000 0.623 61 A CB -0.718 18.298 19.000 0.027 0.000 0.818 61 A HN 0.226 nan 8.150 nan 0.000 0.443 62 A N -0.431 122.401 122.820 0.021 0.000 1.940 62 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 62 A C 1.971 179.567 177.584 0.019 0.000 1.176 62 A CA 2.168 54.217 52.037 0.020 0.000 0.631 62 A CB -0.462 18.549 19.000 0.019 0.000 0.814 62 A HN 0.557 nan 8.150 nan 0.000 0.446 63 E N 0.116 120.327 120.200 0.017 0.000 2.072 63 E HA 0.047 4.397 4.350 -0.000 0.000 0.191 63 E C 1.348 177.959 176.600 0.017 0.000 0.985 63 E CA 1.109 57.519 56.400 0.016 0.000 0.801 63 E CB -0.287 29.421 29.700 0.013 0.000 0.750 63 E HN 0.454 nan 8.360 nan 0.000 0.452 64 A N 0.065 122.897 122.820 0.019 0.000 3.019 64 A HA 0.343 4.663 4.320 -0.000 0.000 0.262 64 A C 0.005 177.604 177.584 0.026 0.000 1.509 64 A CA 0.115 52.165 52.037 0.022 0.000 1.159 64 A CB -1.295 17.718 19.000 0.021 0.000 1.042 64 A HN 0.408 nan 8.150 nan 0.000 0.641 65 C N -2.928 116.388 119.300 0.025 0.000 3.332 65 C HA 0.723 5.183 4.460 -0.000 0.000 0.329 65 C C 0.116 175.122 174.990 0.026 0.000 1.434 65 C CA -0.459 58.576 59.018 0.029 0.000 1.314 65 C CB 1.120 28.878 27.740 0.029 0.000 1.664 65 C HN 0.357 nan 8.230 nan 0.000 0.457 66 D N 0.090 120.506 120.400 0.027 0.000 2.463 66 D HA 0.311 4.950 4.640 -0.000 0.000 0.237 66 D C 0.084 176.396 176.300 0.019 0.000 1.013 66 D CA 1.016 55.031 54.000 0.024 0.000 0.910 66 D CB 0.586 41.403 40.800 0.029 0.000 1.080 66 D HN 0.614 nan 8.370 nan 0.000 0.498 67 I N 1.027 121.607 120.570 0.016 0.000 2.465 67 I HA 0.460 4.630 4.170 -0.000 0.000 0.291 67 I C -0.758 175.367 176.117 0.013 0.000 1.014 67 I CA -0.871 60.435 61.300 0.009 0.000 1.093 67 I CB 2.292 40.289 38.000 -0.004 0.000 1.267 67 I HN -0.199 nan 8.210 nan 0.000 0.431 68 A N 6.389 129.217 122.820 0.014 0.000 2.318 68 A HA 0.776 5.096 4.320 -0.000 0.000 0.317 68 A C -0.802 176.791 177.584 0.015 0.000 1.159 68 A CA -0.513 51.535 52.037 0.018 0.000 0.799 68 A CB 1.212 20.225 19.000 0.021 0.000 1.194 68 A HN 0.425 nan 8.150 nan 0.000 0.479 69 V N 3.648 123.572 119.914 0.016 0.000 2.427 69 V HA 0.272 4.392 4.120 -0.000 0.000 0.286 69 V C 0.042 176.148 176.094 0.020 0.000 1.034 69 V CA -0.311 61.995 62.300 0.010 0.000 0.893 69 V CB 1.391 33.217 31.823 0.006 0.000 0.982 69 V HN 0.750 nan 8.190 nan 0.000 0.452 70 L N 5.106 126.341 121.223 0.018 0.000 2.387 70 L HA 0.244 4.584 4.340 -0.000 0.000 0.267 70 L C 0.906 177.796 176.870 0.034 0.000 1.197 70 L CA -0.130 54.729 54.840 0.033 0.000 1.070 70 L CB 0.207 42.291 42.059 0.042 0.000 1.349 70 L HN 0.826 nan 8.230 nan 0.000 0.422 71 T N -0.112 114.465 114.554 0.038 0.000 3.783 71 T HA 0.533 4.883 4.350 -0.000 0.000 0.262 71 T C 0.008 174.743 174.700 0.059 0.000 1.381 71 T CA -0.239 61.886 62.100 0.042 0.000 1.155 71 T CB -0.570 68.326 68.868 0.046 0.000 1.256 71 T HN 0.238 nan 8.240 nan 0.000 0.807 72 I N 0.911 121.522 120.570 0.068 0.000 2.730 72 I HA 0.430 4.599 4.170 -0.000 0.000 0.298 72 I C -2.516 173.665 176.117 0.108 0.000 1.089 72 I CA -3.248 58.103 61.300 0.086 0.000 1.041 72 I CB 2.618 40.668 38.000 0.083 0.000 1.235 72 I HN 0.059 nan 8.210 nan 0.000 0.423 73 P HA -0.100 nan 4.420 nan 0.000 0.264 73 P C 0.693 178.041 177.300 0.080 0.000 1.183 73 P CA -0.061 63.118 63.100 0.133 0.000 0.763 73 P CB 0.276 32.061 31.700 0.142 0.000 0.807 74 W N 5.354 126.617 121.300 -0.061 0.000 2.304 74 W HA -0.226 4.433 4.660 -0.002 0.000 0.315 74 W C 0.804 177.252 176.519 -0.118 0.000 1.233 74 W CA 1.748 59.048 57.345 -0.075 0.000 1.261 74 W CB -1.355 28.059 29.460 -0.075 0.000 1.150 74 W HN 0.416 nan 8.180 nan 0.000 0.494 75 E N -0.324 119.163 120.200 -1.187 0.000 2.072 75 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 75 E C 2.014 178.276 176.600 -0.564 0.000 0.985 75 E CA 1.653 57.382 56.400 -1.119 0.000 0.801 75 E CB -0.559 28.350 29.700 -1.319 0.000 0.750 75 E HN 0.404 nan 8.360 nan 0.000 0.452 76 H N 0.181 119.100 119.070 -0.251 0.000 2.462 76 H HA 0.100 4.654 4.556 -0.003 0.000 0.292 76 H C 2.085 177.370 175.328 -0.071 0.000 1.049 76 H CA 1.037 57.006 56.048 -0.132 0.000 1.334 76 H CB -0.298 29.408 29.762 -0.094 0.000 1.404 76 H HN 0.178 nan 8.280 nan 0.000 0.544 77 A N 1.251 124.093 122.820 0.036 0.000 1.902 77 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 77 A C 2.593 180.199 177.584 0.036 0.000 1.181 77 A CA 1.121 53.191 52.037 0.055 0.000 0.623 77 A CB -0.751 18.298 19.000 0.083 0.000 0.818 77 A HN 0.272 nan 8.150 nan 0.000 0.443 78 I N -0.090 120.484 120.570 0.007 0.000 2.226 78 I HA -0.229 3.940 4.170 -0.000 0.000 0.245 78 I C 1.764 177.880 176.117 -0.001 0.000 1.100 78 I CA 1.431 62.737 61.300 0.009 0.000 1.374 78 I CB -0.388 37.607 38.000 -0.008 0.000 1.057 78 I HN 0.245 nan 8.210 nan 0.000 0.413 79 D N 0.258 120.650 120.400 -0.014 0.000 2.144 79 D HA -0.128 4.512 4.640 -0.000 0.000 0.200 79 D C 2.227 178.534 176.300 0.012 0.000 0.978 79 D CA 1.431 55.431 54.000 -0.001 0.000 0.833 79 D CB -0.313 40.493 40.800 0.010 0.000 0.961 79 D HN 0.262 nan 8.370 nan 0.000 0.470 80 T N 0.696 115.263 114.554 0.022 0.000 2.777 80 T HA -0.085 4.264 4.350 -0.000 0.000 0.266 80 T C 2.017 176.729 174.700 0.020 0.000 1.040 80 T CA 1.366 63.479 62.100 0.022 0.000 1.141 80 T CB -0.190 68.696 68.868 0.031 0.000 0.868 80 T HN 0.181 nan 8.240 nan 0.000 0.444 81 A N 1.590 124.425 122.820 0.024 0.000 1.933 81 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 81 A C 2.279 179.874 177.584 0.019 0.000 1.175 81 A CA 1.726 53.777 52.037 0.025 0.000 0.628 81 A CB -0.559 18.460 19.000 0.032 0.000 0.814 81 A HN 0.423 nan 8.150 nan 0.000 0.444 82 R N -0.316 120.194 120.500 0.016 0.000 2.081 82 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 82 R C 1.342 177.648 176.300 0.009 0.000 1.131 82 R CA 1.852 57.959 56.100 0.012 0.000 0.960 82 R CB -0.326 29.978 30.300 0.007 0.000 0.856 82 R HN 0.424 nan 8.270 nan 0.000 0.436 83 D N 0.480 120.885 120.400 0.008 0.000 2.144 83 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 83 D C 1.317 177.622 176.300 0.008 0.000 0.984 83 D CA 1.124 55.128 54.000 0.006 0.000 0.834 83 D CB 0.064 40.867 40.800 0.004 0.000 0.955 83 D HN 0.315 nan 8.370 nan 0.000 0.465 84 L N 0.917 122.147 121.223 0.011 0.000 2.791 84 L HA 0.172 4.512 4.340 -0.000 0.000 0.239 84 L C 1.946 178.824 176.870 0.013 0.000 1.203 84 L CA -0.196 54.651 54.840 0.012 0.000 1.002 84 L CB 0.020 42.087 42.059 0.014 0.000 1.295 84 L HN 0.006 nan 8.230 nan 0.000 0.504 85 K N -0.718 119.689 120.400 0.013 0.000 2.103 85 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 85 K C 1.330 177.938 176.600 0.013 0.000 1.048 85 K CA 1.540 57.835 56.287 0.014 0.000 0.930 85 K CB -0.190 32.318 32.500 0.013 0.000 0.716 85 K HN 0.195 nan 8.250 nan 0.000 0.444 86 N N 0.895 119.602 118.700 0.011 0.000 2.289 86 N HA -0.057 4.683 4.740 -0.000 0.000 0.184 86 N C 1.750 177.266 175.510 0.011 0.000 1.016 86 N CA 1.107 54.163 53.050 0.010 0.000 0.872 86 N CB -0.096 38.396 38.487 0.009 0.000 0.973 86 N HN 0.348 nan 8.380 nan 0.000 0.433 87 I N 0.176 120.753 120.570 0.012 0.000 2.385 87 I HA -0.085 4.084 4.170 -0.000 0.000 0.244 87 I C 1.898 178.023 176.117 0.014 0.000 1.089 87 I CA 0.473 61.780 61.300 0.013 0.000 1.410 87 I CB -0.093 37.915 38.000 0.013 0.000 1.117 87 I HN -0.033 nan 8.210 nan 0.000 0.429 88 L N 0.554 121.786 121.223 0.016 0.000 2.201 88 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 88 L C 2.662 179.542 176.870 0.017 0.000 1.105 88 L CA 0.926 55.777 54.840 0.017 0.000 0.775 88 L CB -0.586 41.484 42.059 0.019 0.000 0.913 88 L HN 0.246 nan 8.230 nan 0.000 0.440 89 R N 0.454 120.964 120.500 0.016 0.000 2.159 89 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 89 R C 1.554 177.863 176.300 0.014 0.000 1.131 89 R CA 1.212 57.321 56.100 0.015 0.000 0.982 89 R CB 0.114 30.422 30.300 0.014 0.000 0.868 89 R HN 0.321 nan 8.270 nan 0.000 0.453 90 E N 0.232 120.440 120.200 0.014 0.000 2.474 90 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 90 E C -0.054 176.555 176.600 0.014 0.000 1.041 90 E CA 0.479 56.887 56.400 0.013 0.000 0.874 90 E CB 0.364 30.071 29.700 0.013 0.000 0.914 90 E HN 0.185 nan 8.360 nan 0.000 0.498 91 K N 0.528 120.937 120.400 0.015 0.000 2.211 91 K HA 0.447 4.767 4.320 -0.000 0.000 0.237 91 K C 0.524 177.133 176.600 0.015 0.000 1.002 91 K CA -0.935 55.361 56.287 0.016 0.000 0.885 91 K CB 1.372 33.882 32.500 0.017 0.000 1.136 91 K HN -0.105 nan 8.250 nan 0.000 0.448 92 I N 1.524 122.102 120.570 0.014 0.000 2.416 92 I HA 0.070 4.240 4.170 -0.000 0.000 0.288 92 I C -0.314 175.811 176.117 0.012 0.000 1.051 92 I CA -0.602 60.705 61.300 0.012 0.000 1.375 92 I CB 0.971 38.976 38.000 0.009 0.000 1.407 92 I HN -0.034 nan 8.210 nan 0.000 0.516 93 V N 7.796 127.718 119.914 0.014 0.000 2.384 93 V HA 0.294 4.414 4.120 -0.000 0.000 0.287 93 V C 0.001 176.102 176.094 0.013 0.000 1.020 93 V CA -0.668 61.642 62.300 0.016 0.000 0.850 93 V CB 1.885 33.721 31.823 0.022 0.000 0.987 93 V HN 0.352 nan 8.190 nan 0.000 0.436 94 V N 4.094 124.011 119.914 0.005 0.000 2.407 94 V HA 0.424 4.543 4.120 -0.000 0.000 0.278 94 V C 0.412 176.500 176.094 -0.010 0.000 1.037 94 V CA -0.109 62.186 62.300 -0.008 0.000 0.900 94 V CB 1.792 33.601 31.823 -0.024 0.000 0.983 94 V HN 0.859 nan 8.190 nan 0.000 0.459 95 S N 6.983 122.679 115.700 -0.007 0.000 2.498 95 S HA 0.526 4.996 4.470 -0.000 0.000 0.324 95 S C -1.912 172.637 174.600 -0.086 0.000 1.071 95 S CA -1.345 56.859 58.200 0.006 0.000 1.113 95 S CB 1.523 64.766 63.200 0.071 0.000 0.976 95 S HN 0.660 nan 8.310 nan 0.000 0.462 96 P HA 0.253 nan 4.420 nan 0.000 0.272 96 P C -0.204 177.021 177.300 -0.125 0.000 1.408 96 P CA -0.244 62.612 63.100 -0.406 0.000 0.996 96 P CB 0.033 31.576 31.700 -0.261 0.000 1.481 97 L N 0.500 121.757 121.223 0.057 0.000 2.499 97 L HA 0.171 4.511 4.340 -0.000 0.000 0.273 97 L C 0.282 177.245 176.870 0.155 0.000 1.195 97 L CA 0.008 54.933 54.840 0.141 0.000 0.882 97 L CB 0.440 42.607 42.059 0.180 0.000 1.133 97 L HN -0.213 nan 8.230 nan 0.000 0.483 98 V N 4.421 124.362 119.914 0.045 0.000 2.443 98 V HA 0.278 4.398 4.120 -0.000 0.000 0.293 98 V C -2.272 173.509 176.094 -0.523 0.000 1.021 98 V CA -1.545 60.681 62.300 -0.123 0.000 0.848 98 V CB 1.776 33.575 31.823 -0.039 0.000 0.998 98 V HN 0.595 nan 8.190 nan 0.000 0.424 99 P HA 0.235 nan 4.420 nan 0.000 0.268 99 P C -0.719 176.006 177.300 -0.958 0.000 1.541 99 P CA 0.262 62.212 63.100 -1.918 0.000 1.093 99 P CB 0.800 31.163 31.700 -2.227 0.000 1.551 100 V N 2.563 122.204 119.914 -0.454 0.000 2.656 100 V HA 0.675 4.795 4.120 -0.000 0.000 0.307 100 V C -0.833 175.285 176.094 0.040 0.000 1.051 100 V CA -0.655 61.566 62.300 -0.133 0.000 0.893 100 V CB 2.350 34.168 31.823 -0.008 0.000 0.999 100 V HN 0.292 nan 8.190 nan 0.000 0.426 101 S N 5.904 121.647 115.700 0.073 0.000 2.473 101 S HA 0.558 5.027 4.470 -0.000 0.000 0.307 101 S C -0.442 174.181 174.600 0.039 0.000 1.094 101 S CA -0.800 57.445 58.200 0.075 0.000 1.070 101 S CB 1.027 64.252 63.200 0.042 0.000 1.019 101 S HN 0.938 nan 8.310 nan 0.000 0.480 102 R N 3.759 124.231 120.500 -0.047 0.000 2.235 102 R HA 0.470 4.810 4.340 -0.000 0.000 0.338 102 R C 0.447 176.554 176.300 -0.322 0.000 1.087 102 R CA -0.209 55.646 56.100 -0.407 0.000 0.948 102 R CB -0.193 29.930 30.300 -0.295 0.000 1.099 102 R HN 0.713 nan 8.270 nan 0.000 0.483 103 G N 1.260 109.866 108.800 -0.323 0.000 2.511 103 G HA2 0.405 4.365 3.960 -0.000 0.000 0.316 103 G HA3 0.405 4.365 3.960 -0.000 0.000 0.316 103 G C 0.666 175.462 174.900 -0.174 0.000 1.210 103 G CA -0.152 44.842 45.100 -0.176 0.000 0.969 103 G HN 0.665 nan 8.290 nan 0.000 0.492 104 A N -0.160 122.606 122.820 -0.090 0.000 1.908 104 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 104 A C 2.059 179.632 177.584 -0.019 0.000 1.181 104 A CA 1.683 53.685 52.037 -0.059 0.000 0.627 104 A CB -0.238 18.745 19.000 -0.028 0.000 0.818 104 A HN 0.578 nan 8.150 nan 0.000 0.445 105 K N -1.486 118.921 120.400 0.011 0.000 2.393 105 K HA 0.362 4.682 4.320 -0.000 0.000 0.193 105 K C 0.631 177.350 176.600 0.198 0.000 1.026 105 K CA 0.429 56.771 56.287 0.092 0.000 1.064 105 K CB 0.380 32.912 32.500 0.055 0.000 0.833 105 K HN 0.566 nan 8.250 nan 0.000 0.521 106 G N 0.300 109.152 108.800 0.087 0.000 2.359 106 G HA2 0.108 4.068 3.960 -0.000 0.000 0.293 106 G HA3 0.108 4.068 3.960 -0.000 0.000 0.293 106 G C -1.808 173.065 174.900 -0.044 0.000 1.300 106 G CA -1.137 44.062 45.100 0.165 0.000 0.888 106 G HN -0.027 nan 8.290 nan 0.000 0.541 107 F N 1.408 121.425 119.950 0.111 0.000 2.394 107 F HA 0.672 5.200 4.527 0.002 0.000 0.340 107 F C 1.188 177.022 175.800 0.057 0.000 1.105 107 F CA 0.272 58.307 58.000 0.058 0.000 1.124 107 F CB 2.228 41.250 39.000 0.038 0.000 1.145 107 F HN 0.605 nan 8.300 nan 0.000 0.505 108 T N -0.337 114.332 114.554 0.191 0.000 2.916 108 T HA 0.404 4.754 4.350 -0.000 0.000 0.292 108 T C -1.259 173.508 174.700 0.112 0.000 1.055 108 T CA -0.793 61.389 62.100 0.135 0.000 1.009 108 T CB 1.282 70.198 68.868 0.080 0.000 1.118 108 T HN 0.415 nan 8.240 nan 0.000 0.497 109 Y N 2.185 122.473 120.300 -0.021 0.000 2.359 109 Y HA 0.397 4.949 4.550 0.002 0.000 0.334 109 Y C 1.192 177.035 175.900 -0.095 0.000 1.058 109 Y CA -0.172 57.872 58.100 -0.092 0.000 1.244 109 Y CB 0.949 39.348 38.460 -0.101 0.000 1.187 109 Y HN 0.851 nan 8.280 nan 0.000 0.510 110 S N 2.134 117.493 115.700 -0.568 0.000 2.574 110 S HA 0.319 4.788 4.470 -0.000 0.000 0.242 110 S C 0.085 174.494 174.600 -0.317 0.000 0.982 110 S CA -0.218 57.796 58.200 -0.311 0.000 0.977 110 S CB -0.010 63.117 63.200 -0.122 0.000 0.814 110 S HN 0.437 nan 8.310 nan 0.000 0.464 111 S N -0.223 115.188 115.700 -0.481 0.000 2.627 111 S HA 0.572 5.042 4.470 -0.000 0.000 0.283 111 S C 0.192 174.830 174.600 0.063 0.000 1.127 111 S CA -0.436 57.649 58.200 -0.193 0.000 0.863 111 S CB 1.997 64.962 63.200 -0.392 0.000 1.121 111 S HN 0.156 nan 8.310 nan 0.000 0.479 112 E N 1.463 121.718 120.200 0.092 0.000 2.057 112 E HA 0.242 4.592 4.350 -0.000 0.000 0.190 112 E C 0.224 176.894 176.600 0.117 0.000 0.969 112 E CA 1.041 57.506 56.400 0.108 0.000 0.812 112 E CB 0.153 29.896 29.700 0.071 0.000 0.777 112 E HN 0.570 nan 8.360 nan 0.000 0.455 113 R N 0.477 121.035 120.500 0.097 0.000 2.500 113 R HA 0.352 4.691 4.340 -0.000 0.000 0.275 113 R C 0.219 176.583 176.300 0.107 0.000 1.051 113 R CA 0.001 56.152 56.100 0.085 0.000 1.088 113 R CB 1.177 31.521 30.300 0.073 0.000 1.063 113 R HN 0.131 nan 8.270 nan 0.000 0.511 114 S N 0.658 116.414 115.700 0.095 0.000 2.585 114 S HA 0.126 4.596 4.470 -0.000 0.000 0.273 114 S C 1.223 175.868 174.600 0.075 0.000 1.339 114 S CA -0.225 58.039 58.200 0.107 0.000 1.028 114 S CB 1.565 64.800 63.200 0.057 0.000 0.906 114 S HN 0.716 nan 8.310 nan 0.000 0.528 115 A N 2.681 125.526 122.820 0.041 0.000 1.902 115 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 115 A C 2.412 180.070 177.584 0.122 0.000 1.181 115 A CA 1.736 53.837 52.037 0.107 0.000 0.623 115 A CB -1.645 17.412 19.000 0.094 0.000 0.818 115 A HN 1.388 nan 8.150 nan 0.000 0.443 116 A N -0.255 122.626 122.820 0.102 0.000 1.902 116 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 116 A C 1.923 179.551 177.584 0.072 0.000 1.181 116 A CA 1.707 53.801 52.037 0.094 0.000 0.623 116 A CB -0.513 18.545 19.000 0.096 0.000 0.818 116 A HN 0.634 nan 8.150 nan 0.000 0.443 117 E N -0.423 119.815 120.200 0.063 0.000 2.106 117 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 117 E C 1.846 178.481 176.600 0.059 0.000 0.984 117 E CA 1.016 57.446 56.400 0.051 0.000 0.806 117 E CB -0.240 29.485 29.700 0.042 0.000 0.750 117 E HN 0.708 nan 8.360 nan 0.000 0.458 118 I N 0.443 121.061 120.570 0.079 0.000 2.179 118 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 118 I C 2.303 178.463 176.117 0.072 0.000 1.088 118 I CA 0.763 62.114 61.300 0.084 0.000 1.357 118 I CB -0.220 37.855 38.000 0.126 0.000 1.051 118 I HN 0.000 nan 8.210 nan 0.000 0.409 119 V N 1.158 121.120 119.914 0.080 0.000 2.287 119 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 119 V C 2.752 178.875 176.094 0.048 0.000 1.053 119 V CA 2.084 64.423 62.300 0.065 0.000 1.027 119 V CB -1.053 30.812 31.823 0.071 0.000 0.646 119 V HN 0.512 nan 8.190 nan 0.000 0.447 120 A N -0.534 122.314 122.820 0.047 0.000 1.940 120 A HA -0.304 4.015 4.320 -0.000 0.000 0.219 120 A C 2.282 179.885 177.584 0.031 0.000 1.176 120 A CA 2.178 54.237 52.037 0.036 0.000 0.631 120 A CB -0.520 18.500 19.000 0.034 0.000 0.814 120 A HN 0.652 nan 8.150 nan 0.000 0.446 121 E N -0.408 119.812 120.200 0.034 0.000 2.106 121 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 121 E C 1.805 178.421 176.600 0.026 0.000 0.984 121 E CA 1.186 57.603 56.400 0.029 0.000 0.806 121 E CB -0.082 29.637 29.700 0.031 0.000 0.750 121 E HN 0.316 nan 8.360 nan 0.000 0.458 122 V N 1.153 121.084 119.914 0.029 0.000 2.407 122 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 122 V C 2.206 178.313 176.094 0.021 0.000 1.055 122 V CA 1.345 63.660 62.300 0.024 0.000 1.049 122 V CB -0.281 31.558 31.823 0.027 0.000 0.662 122 V HN 0.365 nan 8.190 nan 0.000 0.455 123 L N -0.844 120.394 121.223 0.024 0.000 2.509 123 L HA 0.113 4.453 4.340 -0.000 0.000 0.222 123 L C 0.896 177.777 176.870 0.018 0.000 1.123 123 L CA 0.327 55.179 54.840 0.021 0.000 0.856 123 L CB -0.454 41.619 42.059 0.023 0.000 0.985 123 L HN 0.376 nan 8.230 nan 0.000 0.456 124 E N 0.703 120.914 120.200 0.019 0.000 2.269 124 E HA -0.217 4.132 4.350 -0.000 0.000 0.223 124 E C 0.036 176.645 176.600 0.016 0.000 1.244 124 E CA 0.415 56.824 56.400 0.016 0.000 0.713 124 E CB -1.068 28.640 29.700 0.014 0.000 1.178 124 E HN 0.319 nan 8.360 nan 0.000 0.370 125 S N -0.775 114.936 115.700 0.018 0.000 2.536 125 S HA 0.335 4.805 4.470 -0.000 0.000 0.287 125 S C 0.389 174.999 174.600 0.017 0.000 1.101 125 S CA -0.742 57.468 58.200 0.017 0.000 0.950 125 S CB 1.632 64.842 63.200 0.018 0.000 1.056 125 S HN 0.248 nan 8.310 nan 0.000 0.481 126 E N 2.011 122.220 120.200 0.015 0.000 2.474 126 E HA 0.132 4.482 4.350 -0.000 0.000 0.195 126 E C 0.320 176.928 176.600 0.015 0.000 1.039 126 E CA 0.080 56.489 56.400 0.014 0.000 0.881 126 E CB 0.262 29.969 29.700 0.011 0.000 0.970 126 E HN 0.515 nan 8.360 nan 0.000 0.486 127 K N 1.090 121.499 120.400 0.015 0.000 2.596 127 K HA 0.137 4.457 4.320 -0.000 0.000 0.211 127 K C -0.336 176.274 176.600 0.017 0.000 1.046 127 K CA -0.102 56.194 56.287 0.015 0.000 1.202 127 K CB 0.727 33.235 32.500 0.014 0.000 0.925 127 K HN -0.101 nan 8.250 nan 0.000 0.486 128 V N 1.723 121.649 119.914 0.021 0.000 2.465 128 V HA 0.158 4.278 4.120 -0.000 0.000 0.279 128 V C -0.018 176.092 176.094 0.025 0.000 1.045 128 V CA -0.637 61.678 62.300 0.025 0.000 0.938 128 V CB 1.610 33.453 31.823 0.032 0.000 0.986 128 V HN -0.106 nan 8.190 nan 0.000 0.467 129 V N 4.003 123.931 119.914 0.024 0.000 2.487 129 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 129 V C 0.087 176.202 176.094 0.035 0.000 1.028 129 V CA -0.393 61.922 62.300 0.025 0.000 0.860 129 V CB 2.051 33.883 31.823 0.014 0.000 0.991 129 V HN 0.849 nan 8.190 nan 0.000 0.427 130 S N 3.583 119.322 115.700 0.065 0.000 2.452 130 S HA 0.860 5.330 4.470 -0.000 0.000 0.284 130 S C -0.207 174.480 174.600 0.144 0.000 1.171 130 S CA 0.371 58.653 58.200 0.136 0.000 1.064 130 S CB 0.650 63.956 63.200 0.178 0.000 0.967 130 S HN 1.401 nan 8.310 nan 0.000 0.484 131 A N 3.592 126.398 122.820 -0.024 0.000 2.567 131 A HA 0.646 4.966 4.320 -0.000 0.000 0.291 131 A C -0.037 177.290 177.584 -0.429 0.000 1.048 131 A CA -0.510 51.465 52.037 -0.104 0.000 0.661 131 A CB -0.089 18.884 19.000 -0.045 0.000 1.288 131 A HN 1.458 nan 8.150 nan 0.000 0.424 132 L N -0.685 120.364 121.223 -0.289 0.000 4.892 132 L HA -0.290 4.050 4.340 -0.000 0.000 0.403 132 L C 1.194 177.850 176.870 -0.358 0.000 0.913 132 L CA 1.159 55.805 54.840 -0.323 0.000 1.653 132 L CB -2.352 39.526 42.059 -0.301 0.000 1.780 132 L HN 1.045 nan 8.230 nan 0.000 0.597 133 H N -0.387 118.604 119.070 -0.132 0.000 2.457 133 H HA -0.086 4.469 4.556 -0.001 0.000 0.297 133 H C 2.002 177.209 175.328 -0.202 0.000 1.092 133 H CA 1.847 57.812 56.048 -0.138 0.000 1.309 133 H CB -0.209 29.497 29.762 -0.092 0.000 1.382 133 H HN 0.655 nan 8.280 nan 0.000 0.535 134 T N -1.684 112.790 114.554 -0.132 0.000 3.243 134 T HA 0.296 4.646 4.350 -0.000 0.000 0.264 134 T C 0.275 174.651 174.700 -0.540 0.000 1.000 134 T CA -0.313 61.621 62.100 -0.277 0.000 0.901 134 T CB -0.577 68.157 68.868 -0.223 0.000 1.083 134 T HN 0.121 nan 8.240 nan 0.000 0.559 135 I N 4.079 124.309 120.570 -0.567 0.000 2.306 135 I HA 0.315 4.485 4.170 -0.000 0.000 0.288 135 I C -2.151 173.560 176.117 -0.676 0.000 1.036 135 I CA -2.680 58.105 61.300 -0.857 0.000 1.221 135 I CB 1.284 38.776 38.000 -0.846 0.000 1.385 135 I HN 0.036 nan 8.210 nan 0.000 0.472 136 P HA 0.072 nan 4.420 nan 0.000 0.271 136 P C 0.540 177.757 177.300 -0.138 0.000 1.233 136 P CA -0.050 62.835 63.100 -0.358 0.000 0.764 136 P CB 1.500 33.013 31.700 -0.311 0.000 0.825 137 A N 4.991 127.774 122.820 -0.062 0.000 1.883 137 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 137 A C 2.226 179.882 177.584 0.121 0.000 1.186 137 A CA 2.295 54.367 52.037 0.059 0.000 0.624 137 A CB -1.437 17.584 19.000 0.034 0.000 0.822 137 A HN 0.554 nan 8.150 nan 0.000 0.444 138 A N -0.460 122.410 122.820 0.083 0.000 1.877 138 A HA -0.156 4.163 4.320 -0.000 0.000 0.216 138 A C 2.262 179.930 177.584 0.140 0.000 1.186 138 A CA 1.572 53.665 52.037 0.093 0.000 0.620 138 A CB -0.488 18.553 19.000 0.067 0.000 0.822 138 A HN 0.549 nan 8.150 nan 0.000 0.443 139 R N -2.099 118.512 120.500 0.185 0.000 2.096 139 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 139 R C 1.964 178.476 176.300 0.354 0.000 1.127 139 R CA 1.475 57.742 56.100 0.277 0.000 0.968 139 R CB -0.462 30.073 30.300 0.392 0.000 0.861 139 R HN 0.552 nan 8.270 nan 0.000 0.440 140 F N 1.241 121.285 119.950 0.157 0.000 2.216 140 F HA -0.070 4.457 4.527 -0.000 0.000 0.300 140 F C 2.068 177.931 175.800 0.106 0.000 1.085 140 F CA 1.114 59.176 58.000 0.103 0.000 1.326 140 F CB -0.193 38.819 39.000 0.021 0.000 1.027 140 F HN -0.045 nan 8.300 nan 0.000 0.497 141 A N -0.545 122.325 122.820 0.082 0.000 2.169 141 A HA -0.022 4.297 4.320 -0.000 0.000 0.212 141 A C 0.903 178.472 177.584 -0.026 0.000 1.153 141 A CA 0.388 52.393 52.037 -0.053 0.000 0.756 141 A CB -0.844 18.150 19.000 -0.009 0.000 0.813 141 A HN 0.338 nan 8.150 nan 0.000 0.471 142 N N 1.102 119.830 118.700 0.046 0.000 2.415 142 N HA 0.224 4.964 4.740 -0.000 0.000 0.250 142 N C 0.490 176.018 175.510 0.031 0.000 1.127 142 N CA -0.132 52.946 53.050 0.046 0.000 0.945 142 N CB 0.096 38.630 38.487 0.079 0.000 1.196 142 N HN 0.305 nan 8.380 nan 0.000 0.499 143 L N 1.421 122.637 121.223 -0.011 0.000 2.450 143 L HA -0.053 4.287 4.340 -0.000 0.000 0.224 143 L C 0.580 177.432 176.870 -0.030 0.000 1.149 143 L CA 0.688 55.509 54.840 -0.031 0.000 0.816 143 L CB -0.059 41.973 42.059 -0.046 0.000 0.932 143 L HN 0.457 nan 8.230 nan 0.000 0.449 144 D N -0.682 119.711 120.400 -0.013 0.000 2.350 144 D HA -0.016 4.624 4.640 -0.000 0.000 0.213 144 D C 0.751 177.037 176.300 -0.023 0.000 1.031 144 D CA 0.231 54.217 54.000 -0.023 0.000 0.861 144 D CB 0.204 40.998 40.800 -0.010 0.000 0.926 144 D HN 0.186 nan 8.370 nan 0.000 0.520 145 E N 1.641 121.851 120.200 0.016 0.000 2.384 145 E HA 0.036 4.386 4.350 -0.000 0.000 0.266 145 E C -0.434 176.126 176.600 -0.066 0.000 1.012 145 E CA 0.151 56.583 56.400 0.054 0.000 0.901 145 E CB 0.469 30.293 29.700 0.206 0.000 0.967 145 E HN -0.108 nan 8.360 nan 0.000 0.435 146 K N 4.616 124.958 120.400 -0.097 0.000 2.185 146 K HA 0.494 4.814 4.320 -0.000 0.000 0.269 146 K C -0.801 175.643 176.600 -0.261 0.000 0.987 146 K CA -0.651 55.479 56.287 -0.262 0.000 0.865 146 K CB 0.836 33.238 32.500 -0.163 0.000 1.090 146 K HN 0.499 nan 8.250 nan 0.000 0.450 147 F N -1.156 118.558 119.950 -0.393 0.000 2.693 147 F HA 0.460 4.988 4.527 0.001 0.000 0.309 147 F C -1.455 173.979 175.800 -0.611 0.000 1.129 147 F CA -1.188 56.383 58.000 -0.715 0.000 0.948 147 F CB 1.690 39.754 39.000 -1.559 0.000 1.315 147 F HN 0.281 nan 8.300 nan 0.000 0.447 148 D N 1.883 122.078 120.400 -0.342 0.000 2.330 148 D HA 0.273 4.912 4.640 -0.000 0.000 0.249 148 D C -1.941 174.396 176.300 0.062 0.000 1.306 148 D CA -0.005 53.938 54.000 -0.095 0.000 0.956 148 D CB 0.654 41.424 40.800 -0.051 0.000 1.261 148 D HN 0.560 nan 8.370 nan 0.000 0.544 149 W N 1.500 122.924 121.300 0.206 0.000 2.781 149 W HA 0.440 5.101 4.660 0.001 0.000 0.345 149 W C -0.136 176.429 176.519 0.076 0.000 1.085 149 W CA -0.707 56.686 57.345 0.080 0.000 1.198 149 W CB 1.275 30.728 29.460 -0.012 0.000 1.423 149 W HN 0.152 nan 8.180 nan 0.000 0.532 150 D N 0.590 121.165 120.400 0.292 0.000 2.217 150 D HA 0.501 5.141 4.640 -0.000 0.000 0.248 150 D C -0.782 175.639 176.300 0.201 0.000 1.008 150 D CA -0.490 53.661 54.000 0.252 0.000 0.914 150 D CB 2.496 43.507 40.800 0.351 0.000 1.182 150 D HN -0.110 nan 8.370 nan 0.000 0.451 151 V N 3.427 123.445 119.914 0.172 0.000 2.398 151 V HA 0.269 4.389 4.120 -0.000 0.000 0.282 151 V C -2.387 173.772 176.094 0.107 0.000 1.014 151 V CA -1.607 60.757 62.300 0.107 0.000 0.838 151 V CB 1.608 33.464 31.823 0.055 0.000 1.018 151 V HN 0.327 nan 8.190 nan 0.000 0.432 152 P HA 0.251 nan 4.420 nan 0.000 0.271 152 P C -0.765 176.574 177.300 0.066 0.000 1.216 152 P CA 0.099 63.239 63.100 0.067 0.000 0.771 152 P CB 0.963 32.701 31.700 0.063 0.000 0.864 153 V N 3.720 123.653 119.914 0.032 0.000 2.531 153 V HA 0.451 4.570 4.120 -0.000 0.000 0.301 153 V C 0.140 176.245 176.094 0.019 0.000 1.034 153 V CA -0.449 61.874 62.300 0.038 0.000 0.865 153 V CB 1.519 33.356 31.823 0.024 0.000 0.995 153 V HN 0.803 nan 8.190 nan 0.000 0.424 154 C N 1.839 121.158 119.300 0.032 0.000 2.779 154 C HA 1.106 5.566 4.460 -0.000 0.000 0.314 154 C C 0.241 175.243 174.990 0.019 0.000 1.231 154 C CA -0.343 58.682 59.018 0.012 0.000 1.652 154 C CB 1.007 28.745 27.740 -0.004 0.000 2.198 154 C HN 1.467 nan 8.230 nan 0.000 0.483 155 G N 0.912 109.718 108.800 0.010 0.000 2.411 155 G HA2 0.473 4.433 3.960 -0.000 0.000 0.295 155 G HA3 0.473 4.433 3.960 -0.000 0.000 0.295 155 G C -0.892 174.012 174.900 0.006 0.000 1.542 155 G CA -0.338 44.770 45.100 0.012 0.000 0.814 155 G HN 0.609 nan 8.290 nan 0.000 0.557 156 D N -0.537 119.868 120.400 0.008 0.000 2.367 156 D HA 0.099 4.739 4.640 -0.000 0.000 0.207 156 D C -0.023 176.281 176.300 0.005 0.000 1.034 156 D CA 0.534 54.537 54.000 0.005 0.000 0.861 156 D CB 0.962 41.766 40.800 0.006 0.000 0.943 156 D HN 0.419 nan 8.370 nan 0.000 0.515 157 D N 0.714 121.118 120.400 0.007 0.000 2.392 157 D HA 0.065 4.705 4.640 -0.000 0.000 0.228 157 D C 0.809 177.113 176.300 0.007 0.000 1.074 157 D CA -0.391 53.614 54.000 0.007 0.000 0.838 157 D CB 1.143 41.949 40.800 0.009 0.000 1.067 157 D HN -0.319 nan 8.370 nan 0.000 0.511 158 D N 2.726 123.129 120.400 0.005 0.000 2.116 158 D HA -0.215 4.425 4.640 -0.000 0.000 0.193 158 D C 1.436 177.741 176.300 0.007 0.000 0.998 158 D CA 1.060 55.063 54.000 0.005 0.000 0.836 158 D CB 0.171 40.973 40.800 0.004 0.000 0.951 158 D HN 0.556 nan 8.370 nan 0.000 0.449 159 E N 0.768 120.972 120.200 0.008 0.000 2.077 159 E HA -0.108 4.241 4.350 -0.000 0.000 0.193 159 E C 2.048 178.654 176.600 0.010 0.000 0.989 159 E CA 1.254 57.659 56.400 0.010 0.000 0.800 159 E CB -0.223 29.483 29.700 0.010 0.000 0.746 159 E HN 0.020 nan 8.360 nan 0.000 0.452 160 S N 0.205 115.911 115.700 0.010 0.000 2.368 160 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 160 S C 1.839 176.445 174.600 0.009 0.000 1.030 160 S CA 1.358 59.564 58.200 0.010 0.000 0.999 160 S CB -0.318 62.889 63.200 0.011 0.000 0.844 160 S HN 0.302 nan 8.310 nan 0.000 0.459 161 K N 1.620 122.025 120.400 0.009 0.000 2.057 161 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 161 K C 2.221 178.826 176.600 0.009 0.000 1.049 161 K CA 1.413 57.705 56.287 0.009 0.000 0.931 161 K CB -0.170 32.334 32.500 0.007 0.000 0.714 161 K HN 0.207 nan 8.250 nan 0.000 0.440 162 K N 0.501 120.907 120.400 0.010 0.000 2.063 162 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 162 K C 1.921 178.530 176.600 0.014 0.000 1.048 162 K CA 1.483 57.777 56.287 0.012 0.000 0.928 162 K CB -0.014 32.493 32.500 0.012 0.000 0.713 162 K HN 0.023 nan 8.250 nan 0.000 0.442 163 V N 0.816 120.738 119.914 0.013 0.000 2.287 163 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 163 V C 2.358 178.456 176.094 0.006 0.000 1.053 163 V CA 1.702 64.009 62.300 0.013 0.000 1.027 163 V CB -0.228 31.602 31.823 0.011 0.000 0.646 163 V HN 0.184 nan 8.190 nan 0.000 0.447 164 V N -0.739 119.177 119.914 0.003 0.000 2.358 164 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 164 V C 2.349 178.446 176.094 0.005 0.000 1.047 164 V CA 2.257 64.555 62.300 -0.003 0.000 1.035 164 V CB -0.561 31.260 31.823 -0.003 0.000 0.658 164 V HN 0.456 nan 8.190 nan 0.000 0.452 165 M N -0.420 119.188 119.600 0.013 0.000 2.159 165 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 165 M C 2.498 178.815 176.300 0.029 0.000 1.063 165 M CA 2.016 57.329 55.300 0.022 0.000 1.110 165 M CB -0.473 32.139 32.600 0.021 0.000 1.374 165 M HN 0.420 nan 8.290 nan 0.000 0.411 166 S N 0.697 116.413 115.700 0.026 0.000 2.368 166 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 166 S C 1.762 176.386 174.600 0.039 0.000 1.029 166 S CA 1.064 59.285 58.200 0.035 0.000 0.988 166 S CB -0.212 63.008 63.200 0.035 0.000 0.838 166 S HN 0.363 nan 8.310 nan 0.000 0.462 167 L N 1.708 122.940 121.223 0.015 0.000 2.012 167 L HA 0.033 4.373 4.340 -0.000 0.000 0.210 167 L C 2.100 178.982 176.870 0.020 0.000 1.073 167 L CA 1.787 56.617 54.840 -0.017 0.000 0.748 167 L CB -0.659 41.350 42.059 -0.083 0.000 0.891 167 L HN 0.419 nan 8.230 nan 0.000 0.431 168 I N -1.440 119.150 120.570 0.033 0.000 2.226 168 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 168 I C 2.640 178.815 176.117 0.096 0.000 1.100 168 I CA 1.504 62.844 61.300 0.068 0.000 1.374 168 I CB -0.494 37.538 38.000 0.053 0.000 1.057 168 I HN 0.308 nan 8.210 nan 0.000 0.413 169 S N 0.371 116.118 115.700 0.078 0.000 2.400 169 S HA -0.221 4.249 4.470 -0.000 0.000 0.232 169 S C 1.835 176.488 174.600 0.087 0.000 1.025 169 S CA 1.469 59.718 58.200 0.081 0.000 0.993 169 S CB -0.291 62.946 63.200 0.062 0.000 0.808 169 S HN 0.431 nan 8.310 nan 0.000 0.478 170 E N 0.094 120.349 120.200 0.092 0.000 2.204 170 E HA -0.043 4.307 4.350 -0.000 0.000 0.195 170 E C 0.105 176.768 176.600 0.107 0.000 0.990 170 E CA 0.518 56.978 56.400 0.101 0.000 0.821 170 E CB -0.089 29.695 29.700 0.140 0.000 0.750 170 E HN 0.561 nan 8.360 nan 0.000 0.477 171 I N 2.383 123.034 120.570 0.135 0.000 2.396 171 I HA -0.010 4.160 4.170 -0.000 0.000 0.289 171 I C 0.280 176.486 176.117 0.147 0.000 1.056 171 I CA -0.519 60.881 61.300 0.167 0.000 1.365 171 I CB 0.447 38.612 38.000 0.275 0.000 1.407 171 I HN -0.124 nan 8.210 nan 0.000 0.509 172 D N 5.342 125.783 120.400 0.068 0.000 2.450 172 D HA 0.201 4.841 4.640 -0.000 0.000 0.247 172 D C 0.989 177.248 176.300 -0.069 0.000 1.162 172 D CA 1.322 55.312 54.000 -0.017 0.000 0.879 172 D CB 0.910 41.656 40.800 -0.090 0.000 1.163 172 D HN 0.838 nan 8.370 nan 0.000 0.472 173 G N 2.857 111.631 108.800 -0.043 0.000 2.195 173 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.224 173 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.224 173 G C 0.144 175.232 174.900 0.313 0.000 0.990 173 G CA 0.028 45.098 45.100 -0.051 0.000 0.639 173 G HN 0.490 nan 8.290 nan 0.000 0.514 174 L N 0.437 121.848 121.223 0.312 0.000 2.346 174 L HA 0.730 5.070 4.340 -0.000 0.000 0.276 174 L C 0.368 177.353 176.870 0.191 0.000 1.006 174 L CA -0.993 54.028 54.840 0.303 0.000 0.817 174 L CB 2.054 44.297 42.059 0.306 0.000 1.272 174 L HN 0.205 nan 8.230 nan 0.000 0.421 175 R N 5.190 125.797 120.500 0.178 0.000 2.435 175 R HA 0.458 4.798 4.340 -0.000 0.000 0.308 175 R C -2.728 173.646 176.300 0.124 0.000 0.975 175 R CA -1.463 54.717 56.100 0.133 0.000 0.867 175 R CB 2.013 32.390 30.300 0.128 0.000 1.171 175 R HN 0.259 nan 8.270 nan 0.000 0.470 176 P HA 0.199 nan 4.420 nan 0.000 0.278 176 P C -1.021 176.313 177.300 0.056 0.000 1.238 176 P CA -0.282 62.862 63.100 0.072 0.000 0.794 176 P CB 1.419 33.151 31.700 0.054 0.000 0.955 177 L N 1.908 123.154 121.223 0.039 0.000 2.410 177 L HA 0.361 4.700 4.340 -0.000 0.000 0.270 177 L C 0.227 177.080 176.870 -0.029 0.000 0.983 177 L CA -0.941 53.896 54.840 -0.005 0.000 0.822 177 L CB 2.099 44.133 42.059 -0.042 0.000 1.285 177 L HN 0.276 nan 8.230 nan 0.000 0.409 178 D N 2.092 122.471 120.400 -0.036 0.000 2.417 178 D HA 0.240 4.880 4.640 -0.000 0.000 0.250 178 D C 0.359 176.618 176.300 -0.068 0.000 1.166 178 D CA 0.221 54.199 54.000 -0.037 0.000 0.881 178 D CB 1.925 42.707 40.800 -0.030 0.000 1.164 178 D HN 0.640 nan 8.370 nan 0.000 0.467 179 A N 2.885 125.669 122.820 -0.060 0.000 2.430 179 A HA 0.602 4.922 4.320 -0.000 0.000 0.243 179 A C 1.068 178.615 177.584 -0.062 0.000 1.254 179 A CA 0.663 52.651 52.037 -0.082 0.000 0.914 179 A CB -0.242 18.708 19.000 -0.083 0.000 0.998 179 A HN 0.903 nan 8.150 nan 0.000 0.515 180 G N -0.470 108.303 108.800 -0.044 0.000 2.482 180 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.214 180 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.214 180 G C -3.178 171.708 174.900 -0.023 0.000 1.271 180 G CA -0.453 44.626 45.100 -0.034 0.000 0.944 180 G HN 0.212 nan 8.290 nan 0.000 0.568 181 P HA 0.359 nan 4.420 nan 0.000 0.272 181 P C 1.181 178.474 177.300 -0.012 0.000 1.240 181 P CA -0.546 62.547 63.100 -0.013 0.000 0.791 181 P CB 0.427 32.119 31.700 -0.014 0.000 0.978 182 L N 1.923 123.145 121.223 -0.003 0.000 2.261 182 L HA -0.175 4.165 4.340 -0.000 0.000 0.216 182 L C 1.942 178.808 176.870 -0.006 0.000 1.114 182 L CA 1.941 56.782 54.840 0.003 0.000 0.777 182 L CB -1.357 40.711 42.059 0.014 0.000 0.910 182 L HN 0.359 nan 8.230 nan 0.000 0.440 183 S N -1.704 113.989 115.700 -0.012 0.000 2.537 183 S HA -0.091 4.379 4.470 -0.000 0.000 0.240 183 S C 1.487 176.065 174.600 -0.036 0.000 0.981 183 S CA 0.978 59.167 58.200 -0.019 0.000 0.948 183 S CB -0.587 62.603 63.200 -0.017 0.000 0.759 183 S HN 0.523 nan 8.310 nan 0.000 0.531 184 N N 0.965 119.640 118.700 -0.043 0.000 2.280 184 N HA 0.219 4.959 4.740 -0.000 0.000 0.192 184 N C 1.255 176.715 175.510 -0.083 0.000 1.109 184 N CA 0.385 53.397 53.050 -0.064 0.000 0.855 184 N CB 0.161 38.610 38.487 -0.062 0.000 0.974 184 N HN 0.426 nan 8.380 nan 0.000 0.482 185 S N 0.848 116.509 115.700 -0.066 0.000 2.399 185 S HA -0.070 4.399 4.470 -0.000 0.000 0.231 185 S C 1.928 176.443 174.600 -0.142 0.000 1.022 185 S CA 0.905 59.052 58.200 -0.087 0.000 0.983 185 S CB 0.187 63.371 63.200 -0.027 0.000 0.803 185 S HN 0.323 nan 8.310 nan 0.000 0.480 186 R N 0.276 120.696 120.500 -0.133 0.000 2.096 186 R HA 0.007 4.347 4.340 -0.000 0.000 0.235 186 R C 2.116 178.210 176.300 -0.343 0.000 1.127 186 R CA 1.352 57.310 56.100 -0.236 0.000 0.968 186 R CB -0.297 29.861 30.300 -0.236 0.000 0.861 186 R HN 0.430 nan 8.270 nan 0.000 0.440 187 L N -0.102 120.978 121.223 -0.238 0.000 2.141 187 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 187 L C 2.274 179.030 176.870 -0.190 0.000 1.094 187 L CA 0.667 55.381 54.840 -0.209 0.000 0.763 187 L CB -0.160 41.814 42.059 -0.140 0.000 0.908 187 L HN 0.073 nan 8.230 nan 0.000 0.437 188 V N -0.360 119.432 119.914 -0.203 0.000 2.346 188 V HA -0.203 3.916 4.120 -0.000 0.000 0.244 188 V C 2.270 178.160 176.094 -0.340 0.000 1.037 188 V CA 1.516 63.684 62.300 -0.221 0.000 1.029 188 V CB -0.378 31.307 31.823 -0.230 0.000 0.663 188 V HN 0.413 nan 8.190 nan 0.000 0.454 189 E N 0.359 120.301 120.200 -0.431 0.000 2.160 189 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 189 E C 2.296 178.841 176.600 -0.092 0.000 0.991 189 E CA 1.504 57.711 56.400 -0.322 0.000 0.810 189 E CB -0.196 29.452 29.700 -0.086 0.000 0.742 189 E HN 0.477 nan 8.360 nan 0.000 0.466 190 S N 0.768 116.354 115.700 -0.189 0.000 2.474 190 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 190 S C 1.837 176.385 174.600 -0.087 0.000 0.997 190 S CA 0.436 58.539 58.200 -0.162 0.000 0.949 190 S CB -0.064 62.927 63.200 -0.347 0.000 0.766 190 S HN 0.212 nan 8.310 nan 0.000 0.517 191 L N 0.972 122.137 121.223 -0.098 0.000 2.131 191 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 191 L C 2.570 179.389 176.870 -0.085 0.000 1.092 191 L CA 1.049 55.843 54.840 -0.077 0.000 0.759 191 L CB -1.063 40.958 42.059 -0.064 0.000 0.903 191 L HN 0.299 nan 8.230 nan 0.000 0.435 192 T N 0.181 114.689 114.554 -0.077 0.000 2.701 192 T HA -0.068 4.281 4.350 -0.000 0.000 0.263 192 T C -0.519 174.107 174.700 -0.123 0.000 1.040 192 T CA 1.349 63.387 62.100 -0.103 0.000 1.147 192 T CB -1.086 67.737 68.868 -0.074 0.000 0.865 192 T HN 0.273 nan 8.240 nan 0.000 0.426 193 P HA -0.022 nan 4.420 nan 0.000 0.218 193 P C 1.721 179.002 177.300 -0.031 0.000 1.149 193 P CA 0.727 63.816 63.100 -0.019 0.000 0.817 193 P CB -0.165 31.601 31.700 0.110 0.000 0.785 194 L N -0.283 120.921 121.223 -0.030 0.000 2.017 194 L HA -0.103 4.236 4.340 -0.000 0.000 0.208 194 L C 2.474 179.307 176.870 -0.060 0.000 1.073 194 L CA 1.674 56.500 54.840 -0.022 0.000 0.745 194 L CB -1.290 40.749 42.059 -0.033 0.000 0.894 194 L HN -0.200 nan 8.230 nan 0.000 0.432 195 I N -0.956 119.543 120.570 -0.118 0.000 2.179 195 I HA -0.330 3.840 4.170 -0.000 0.000 0.242 195 I C 2.390 178.379 176.117 -0.213 0.000 1.088 195 I CA 1.398 62.607 61.300 -0.152 0.000 1.357 195 I CB -0.321 37.566 38.000 -0.188 0.000 1.051 195 I HN 0.271 nan 8.210 nan 0.000 0.409 196 L N 0.338 121.340 121.223 -0.368 0.000 2.079 196 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 196 L C 2.317 178.913 176.870 -0.458 0.000 1.081 196 L CA 1.192 55.606 54.840 -0.710 0.000 0.752 196 L CB -0.792 40.348 42.059 -1.530 0.000 0.896 196 L HN 0.353 nan 8.230 nan 0.000 0.433 197 N N 0.389 119.025 118.700 -0.108 0.000 2.120 197 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 197 N C 1.944 177.601 175.510 0.245 0.000 1.024 197 N CA 1.367 54.583 53.050 0.276 0.000 0.852 197 N CB -0.125 38.573 38.487 0.352 0.000 1.003 197 N HN 0.328 nan 8.380 nan 0.000 0.424 198 I N 1.113 121.744 120.570 0.101 0.000 2.226 198 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 198 I C 2.249 178.393 176.117 0.045 0.000 1.100 198 I CA 0.963 62.315 61.300 0.087 0.000 1.374 198 I CB -0.130 37.882 38.000 0.020 0.000 1.057 198 I HN 0.096 nan 8.210 nan 0.000 0.413 199 M N -0.322 119.259 119.600 -0.031 0.000 2.117 199 M HA -0.230 4.250 4.480 -0.000 0.000 0.262 199 M C 2.497 178.770 176.300 -0.045 0.000 1.065 199 M CA 1.742 57.012 55.300 -0.049 0.000 1.114 199 M CB -0.469 32.069 32.600 -0.103 0.000 1.361 199 M HN 0.142 nan 8.290 nan 0.000 0.408 200 R N 0.326 120.781 120.500 -0.076 0.000 2.066 200 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 200 R C 1.707 177.827 176.300 -0.299 0.000 1.131 200 R CA 1.715 57.688 56.100 -0.211 0.000 0.955 200 R CB -0.220 29.885 30.300 -0.326 0.000 0.851 200 R HN 0.278 nan 8.270 nan 0.000 0.432 201 F N -0.201 119.787 119.950 0.062 0.000 2.710 201 F HA 0.139 4.665 4.527 -0.002 0.000 0.298 201 F C 1.815 177.631 175.800 0.027 0.000 1.137 201 F CA 0.454 58.479 58.000 0.043 0.000 1.444 201 F CB 0.139 39.164 39.000 0.041 0.000 1.111 201 F HN 0.138 nan 8.300 nan 0.000 0.580 202 N N -0.276 118.508 118.700 0.140 0.000 2.187 202 N HA 0.090 4.830 4.740 -0.000 0.000 0.212 202 N C 0.884 176.421 175.510 0.045 0.000 1.152 202 N CA 0.481 53.583 53.050 0.088 0.000 0.872 202 N CB 0.438 38.969 38.487 0.073 0.000 1.025 202 N HN 0.235 nan 8.380 nan 0.000 0.514 203 G N 2.331 111.146 108.800 0.024 0.000 2.393 203 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.299 203 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.299 203 G C -0.141 174.765 174.900 0.009 0.000 0.990 203 G CA 0.641 45.746 45.100 0.008 0.000 1.118 203 G HN 0.264 nan 8.290 nan 0.000 0.513 204 M N -0.355 119.247 119.600 0.004 0.000 2.664 204 M HA 0.613 5.093 4.480 -0.000 0.000 0.314 204 M C 1.178 177.476 176.300 -0.003 0.000 1.200 204 M CA -0.183 55.120 55.300 0.005 0.000 0.916 204 M CB 1.908 34.512 32.600 0.007 0.000 1.717 204 M HN 0.260 nan 8.290 nan 0.000 0.470 205 G N 0.173 108.978 108.800 0.008 0.000 2.508 205 G HA2 0.265 4.225 3.960 -0.000 0.000 0.278 205 G HA3 0.265 4.225 3.960 -0.000 0.000 0.278 205 G C -0.626 174.273 174.900 -0.003 0.000 1.389 205 G CA -0.588 44.518 45.100 0.009 0.000 1.050 205 G HN 0.729 nan 8.290 nan 0.000 0.522 206 E N -0.640 119.561 120.200 0.002 0.000 2.465 206 E HA 0.177 4.526 4.350 -0.000 0.000 0.260 206 E C -0.445 176.147 176.600 -0.013 0.000 0.980 206 E CA 0.569 56.952 56.400 -0.028 0.000 0.927 206 E CB 0.517 30.211 29.700 -0.009 0.000 0.934 206 E HN 0.137 nan 8.360 nan 0.000 0.459 207 L N 1.613 122.774 121.223 -0.103 0.000 2.354 207 L HA 0.617 4.957 4.340 -0.000 0.000 0.264 207 L C 0.469 177.137 176.870 -0.336 0.000 1.008 207 L CA -0.822 53.955 54.840 -0.105 0.000 0.819 207 L CB 2.107 44.116 42.059 -0.082 0.000 1.339 207 L HN 0.588 nan 8.230 nan 0.000 0.420 208 G N 0.800 109.357 108.800 -0.405 0.000 3.016 208 G HA2 0.828 4.788 3.960 -0.000 0.000 0.270 208 G HA3 0.828 4.788 3.960 -0.000 0.000 0.270 208 G C -1.148 173.566 174.900 -0.309 0.000 1.352 208 G CA -0.561 44.034 45.100 -0.841 0.000 1.060 208 G HN 0.546 nan 8.290 nan 0.000 0.538 209 I N -3.149 117.268 120.570 -0.256 0.000 2.934 209 I HA 0.893 5.062 4.170 -0.000 0.000 0.306 209 I C -0.837 175.181 176.117 -0.166 0.000 1.110 209 I CA -1.372 59.796 61.300 -0.220 0.000 1.019 209 I CB 2.653 40.434 38.000 -0.365 0.000 1.227 209 I HN 0.401 nan 8.210 nan 0.000 0.434 210 K N 2.816 123.052 120.400 -0.274 0.000 2.468 210 K HA 0.652 4.971 4.320 -0.000 0.000 0.252 210 K C -2.114 174.265 176.600 -0.369 0.000 0.932 210 K CA -0.406 55.773 56.287 -0.179 0.000 0.794 210 K CB 1.298 33.797 32.500 -0.002 0.000 1.241 210 K HN 0.548 nan 8.250 nan 0.000 0.428 211 F N 5.848 125.824 119.950 0.043 0.000 2.404 211 F HA 0.535 5.061 4.527 -0.001 0.000 0.354 211 F C 0.119 175.936 175.800 0.027 0.000 1.122 211 F CA -0.584 57.432 58.000 0.026 0.000 1.080 211 F CB 0.839 39.850 39.000 0.018 0.000 1.131 211 F HN 0.357 nan 8.300 nan 0.000 0.471 212 L N 0.000 121.314 121.223 0.152 0.000 2.949 212 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 212 L CA 0.000 54.898 54.840 0.097 0.000 0.813 212 L CB 0.000 42.094 42.059 0.059 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502