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_A 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 0.000 176.397 176.300 0.162 0.000 1.140 1 M CA 0.000 55.416 55.300 0.193 0.000 0.988 1 M CB 0.000 32.676 32.600 0.127 0.000 1.302 2 R N 1.163 121.717 120.500 0.090 0.000 2.207 2 R HA 0.672 5.011 4.340 -0.002 0.000 0.334 2 R C -1.921 174.410 176.300 0.052 0.000 1.013 2 R CA -0.188 55.955 56.100 0.071 0.000 0.858 2 R CB 0.844 31.175 30.300 0.051 0.000 1.094 2 R HN 0.424 nan 8.270 nan 0.000 0.457 3 V N 4.223 124.168 119.914 0.051 0.000 2.384 3 V HA 0.636 4.754 4.120 -0.002 0.000 0.287 3 V C -0.056 176.061 176.094 0.038 0.000 1.020 3 V CA -0.895 61.422 62.300 0.028 0.000 0.850 3 V CB 1.463 33.288 31.823 0.002 0.000 0.987 3 V HN 0.925 nan 8.190 nan 0.000 0.436 4 A N 6.138 128.978 122.820 0.033 0.000 2.301 4 A HA 0.837 5.155 4.320 -0.002 0.000 0.312 4 A C -0.560 177.048 177.584 0.040 0.000 1.182 4 A CA -0.469 51.591 52.037 0.038 0.000 0.826 4 A CB 0.494 19.514 19.000 0.033 0.000 1.134 4 A HN 0.838 nan 8.150 nan 0.000 0.501 5 L N 3.964 125.218 121.223 0.053 0.000 2.313 5 L HA 0.306 4.644 4.340 -0.002 0.000 0.273 5 L C -0.727 176.178 176.870 0.057 0.000 1.028 5 L CA -0.219 54.656 54.840 0.057 0.000 0.871 5 L CB 0.719 42.825 42.059 0.078 0.000 1.242 5 L HN 0.590 nan 8.230 nan 0.000 0.434 6 L N 3.519 124.769 121.223 0.045 0.000 2.360 6 L HA 0.311 4.649 4.340 -0.002 0.000 0.276 6 L C 1.302 178.200 176.870 0.047 0.000 1.121 6 L CA 0.066 54.931 54.840 0.041 0.000 0.845 6 L CB 0.638 42.718 42.059 0.035 0.000 1.143 6 L HN 0.912 nan 8.230 nan 0.000 0.452 7 G N 2.551 111.377 108.800 0.044 0.000 2.176 7 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.252 7 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.252 7 G C 0.834 175.776 174.900 0.071 0.000 1.024 7 G CA 0.194 45.322 45.100 0.047 0.000 0.755 7 G HN 0.984 nan 8.290 nan 0.000 0.507 8 G N -0.235 108.617 108.800 0.088 0.000 2.776 8 G HA2 0.209 4.168 3.960 -0.002 0.000 0.209 8 G HA3 0.209 4.168 3.960 -0.002 0.000 0.209 8 G C 1.545 176.578 174.900 0.221 0.000 1.145 8 G CA 1.776 46.960 45.100 0.140 0.000 0.791 8 G HN 1.296 nan 8.290 nan 0.000 0.530 9 T N -2.292 112.348 114.554 0.144 0.000 3.118 9 T HA 0.317 4.665 4.350 -0.002 0.000 0.260 9 T C 1.420 176.214 174.700 0.157 0.000 1.139 9 T CA 0.433 62.609 62.100 0.126 0.000 1.085 9 T CB 0.509 69.397 68.868 0.034 0.000 0.934 9 T HN 0.192 nan 8.240 nan 0.000 0.518 10 G N 1.005 109.888 108.800 0.139 0.000 2.641 10 G HA2 0.339 4.297 3.960 -0.002 0.000 0.239 10 G HA3 0.339 4.297 3.960 -0.002 0.000 0.239 10 G C 0.650 175.617 174.900 0.111 0.000 1.402 10 G CA -0.596 44.570 45.100 0.110 0.000 1.046 10 G HN 0.130 nan 8.290 nan 0.000 0.565 11 N N -0.715 118.033 118.700 0.079 0.000 2.025 11 N HA -0.126 4.613 4.740 -0.002 0.000 0.194 11 N C 2.098 177.646 175.510 0.063 0.000 1.044 11 N CA 1.000 54.090 53.050 0.066 0.000 0.851 11 N CB -0.489 38.029 38.487 0.050 0.000 1.036 11 N HN 0.246 nan 8.380 nan 0.000 0.422 12 L N 1.185 122.442 121.223 0.058 0.000 2.109 12 L HA 0.116 4.454 4.340 -0.002 0.000 0.207 12 L C 2.122 179.038 176.870 0.077 0.000 1.086 12 L CA 1.445 56.325 54.840 0.067 0.000 0.760 12 L CB -1.044 41.028 42.059 0.022 0.000 0.910 12 L HN 0.156 nan 8.230 nan 0.000 0.437 13 G N -0.591 108.247 108.800 0.064 0.000 2.440 13 G HA2 -0.360 3.598 3.960 -0.002 0.000 0.218 13 G HA3 -0.360 3.598 3.960 -0.002 0.000 0.218 13 G C 1.696 176.561 174.900 -0.059 0.000 1.154 13 G CA 0.954 46.089 45.100 0.058 0.000 0.767 13 G HN 0.453 nan 8.290 nan 0.000 0.552 14 K N 0.306 120.632 120.400 -0.123 0.000 2.032 14 K HA -0.044 4.275 4.320 -0.002 0.000 0.209 14 K C 2.628 178.970 176.600 -0.430 0.000 1.048 14 K CA 1.641 57.599 56.287 -0.549 0.000 0.927 14 K CB -0.705 31.640 32.500 -0.259 0.000 0.712 14 K HN 0.215 nan 8.250 nan 0.000 0.441 15 G N 1.273 109.974 108.800 -0.165 0.000 2.418 15 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.217 15 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.217 15 G C 1.524 176.270 174.900 -0.257 0.000 1.158 15 G CA 0.820 45.785 45.100 -0.226 0.000 0.771 15 G HN 0.239 nan 8.290 nan 0.000 0.545 16 L N 0.604 121.860 121.223 0.054 0.000 2.046 16 L HA -0.034 4.305 4.340 -0.002 0.000 0.208 16 L C 3.413 180.261 176.870 -0.037 0.000 1.077 16 L CA 0.957 55.863 54.840 0.111 0.000 0.747 16 L CB -0.370 41.775 42.059 0.144 0.000 0.896 16 L HN 0.308 nan 8.230 nan 0.000 0.432 17 A N 0.262 123.010 122.820 -0.121 0.000 1.877 17 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 17 A C 2.236 179.743 177.584 -0.129 0.000 1.186 17 A CA 1.473 53.441 52.037 -0.113 0.000 0.620 17 A CB -0.734 18.146 19.000 -0.200 0.000 0.822 17 A HN 0.340 nan 8.150 nan 0.000 0.443 18 L N -1.021 120.055 121.223 -0.245 0.000 2.017 18 L HA -0.197 4.141 4.340 -0.002 0.000 0.208 18 L C 2.917 179.708 176.870 -0.132 0.000 1.073 18 L CA 1.372 56.104 54.840 -0.180 0.000 0.745 18 L CB -0.603 41.320 42.059 -0.227 0.000 0.894 18 L HN 0.325 nan 8.230 nan 0.000 0.432 19 R N 0.240 120.626 120.500 -0.191 0.000 2.075 19 R HA -0.073 4.265 4.340 -0.002 0.000 0.232 19 R C 2.216 178.515 176.300 -0.002 0.000 1.126 19 R CA 1.210 57.234 56.100 -0.126 0.000 0.963 19 R CB -0.612 29.559 30.300 -0.214 0.000 0.858 19 R HN 0.394 nan 8.270 nan 0.000 0.435 20 L N 0.136 121.374 121.223 0.025 0.000 2.179 20 L HA 0.010 4.348 4.340 -0.002 0.000 0.208 20 L C 2.637 179.595 176.870 0.147 0.000 1.096 20 L CA 0.856 55.761 54.840 0.109 0.000 0.779 20 L CB -0.514 41.581 42.059 0.059 0.000 0.922 20 L HN 0.127 nan 8.230 nan 0.000 0.443 21 A N 0.323 123.189 122.820 0.076 0.000 1.930 21 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 21 A C 2.407 180.017 177.584 0.044 0.000 1.175 21 A CA 2.051 54.131 52.037 0.070 0.000 0.627 21 A CB -0.925 18.107 19.000 0.053 0.000 0.815 21 A HN 0.491 nan 8.150 nan 0.000 0.443 22 T N -1.897 112.672 114.554 0.024 0.000 3.007 22 T HA 0.046 4.395 4.350 -0.002 0.000 0.270 22 T C 1.421 176.127 174.700 0.010 0.000 1.107 22 T CA 1.224 63.329 62.100 0.008 0.000 1.118 22 T CB -0.420 68.442 68.868 -0.009 0.000 0.889 22 T HN 0.292 nan 8.240 nan 0.000 0.506 23 L N 0.430 121.677 121.223 0.040 0.000 2.591 23 L HA 0.387 4.726 4.340 -0.002 0.000 0.228 23 L C 2.063 178.884 176.870 -0.081 0.000 1.133 23 L CA 0.456 55.311 54.840 0.025 0.000 0.880 23 L CB -0.318 41.820 42.059 0.132 0.000 1.033 23 L HN 0.600 nan 8.230 nan 0.000 0.450 24 G N -1.327 107.433 108.800 -0.065 0.000 2.176 24 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.232 24 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.232 24 G C 0.242 175.042 174.900 -0.166 0.000 0.986 24 G CA -0.488 44.539 45.100 -0.121 0.000 0.643 24 G HN 0.360 nan 8.290 nan 0.000 0.522 25 H N 1.161 120.242 119.070 0.018 0.000 2.615 25 H HA 0.318 4.873 4.556 -0.002 0.000 0.363 25 H C 0.277 175.620 175.328 0.024 0.000 1.148 25 H CA 0.243 56.304 56.048 0.022 0.000 1.401 25 H CB 0.731 30.509 29.762 0.027 0.000 1.461 25 H HN 0.441 nan 8.280 nan 0.000 0.588 26 E N 2.728 123.014 120.200 0.143 0.000 2.130 26 E HA 0.191 4.540 4.350 -0.002 0.000 0.284 26 E C -0.055 176.604 176.600 0.098 0.000 1.018 26 E CA -0.498 55.958 56.400 0.092 0.000 0.817 26 E CB 1.022 30.761 29.700 0.066 0.000 1.078 26 E HN 0.247 nan 8.360 nan 0.000 0.396 27 I N 3.172 123.795 120.570 0.089 0.000 2.412 27 I HA 0.261 4.429 4.170 -0.002 0.000 0.296 27 I C 0.004 176.167 176.117 0.077 0.000 0.987 27 I CA -0.941 60.410 61.300 0.085 0.000 1.180 27 I CB 1.476 39.534 38.000 0.096 0.000 1.340 27 I HN 0.205 nan 8.210 nan 0.000 0.455 28 V N 6.708 126.664 119.914 0.069 0.000 2.378 28 V HA 0.332 4.451 4.120 -0.002 0.000 0.288 28 V C 0.090 176.226 176.094 0.070 0.000 1.016 28 V CA -0.792 61.543 62.300 0.060 0.000 0.840 28 V CB 2.078 33.928 31.823 0.044 0.000 0.994 28 V HN 0.422 nan 8.190 nan 0.000 0.431 29 V N 4.550 124.510 119.914 0.077 0.000 2.432 29 V HA 0.579 4.697 4.120 -0.002 0.000 0.271 29 V C 0.946 177.068 176.094 0.047 0.000 1.046 29 V CA 0.032 62.385 62.300 0.088 0.000 0.945 29 V CB 1.328 33.208 31.823 0.095 0.000 0.992 29 V HN 0.941 nan 8.190 nan 0.000 0.471 30 G N 3.127 111.956 108.800 0.049 0.000 2.371 30 G HA2 0.602 4.561 3.960 -0.002 0.000 0.326 30 G HA3 0.602 4.561 3.960 -0.002 0.000 0.326 30 G C -0.564 174.350 174.900 0.024 0.000 1.127 30 G CA -0.282 44.836 45.100 0.030 0.000 0.885 30 G HN 0.747 nan 8.290 nan 0.000 0.477 31 S N 0.427 116.132 115.700 0.009 0.000 2.618 31 S HA 0.398 4.866 4.470 -0.002 0.000 0.277 31 S C 1.049 175.644 174.600 -0.007 0.000 1.138 31 S CA -0.753 57.447 58.200 0.000 0.000 0.844 31 S CB 1.619 64.813 63.200 -0.010 0.000 1.127 31 S HN 0.553 nan 8.310 nan 0.000 0.474 32 R N 0.380 120.871 120.500 -0.015 0.000 2.189 32 R HA 0.154 4.492 4.340 -0.002 0.000 0.223 32 R C 0.224 176.512 176.300 -0.020 0.000 1.092 32 R CA 0.891 56.978 56.100 -0.022 0.000 0.989 32 R CB 0.065 30.344 30.300 -0.036 0.000 0.876 32 R HN 0.368 nan 8.270 nan 0.000 0.457 33 R N 0.506 120.994 120.500 -0.020 0.000 2.439 33 R HA 0.061 4.399 4.340 -0.002 0.000 0.310 33 R C 0.693 176.981 176.300 -0.020 0.000 0.955 33 R CA -0.267 55.821 56.100 -0.020 0.000 0.853 33 R CB 1.554 31.841 30.300 -0.023 0.000 1.171 33 R HN 0.237 nan 8.270 nan 0.000 0.449 34 E N 2.082 122.272 120.200 -0.017 0.000 2.097 34 E HA -0.269 4.080 4.350 -0.002 0.000 0.196 34 E C 0.256 176.842 176.600 -0.023 0.000 1.000 34 E CA 1.596 57.986 56.400 -0.017 0.000 0.804 34 E CB 0.139 29.831 29.700 -0.013 0.000 0.740 34 E HN 0.528 nan 8.360 nan 0.000 0.454 35 E N 1.391 121.577 120.200 -0.024 0.000 2.150 35 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 35 E C 1.920 178.498 176.600 -0.038 0.000 0.985 35 E CA 1.266 57.649 56.400 -0.028 0.000 0.814 35 E CB -0.125 29.560 29.700 -0.024 0.000 0.752 35 E HN 0.302 nan 8.360 nan 0.000 0.466 36 K N 0.376 120.753 120.400 -0.038 0.000 2.062 36 K HA -0.013 4.306 4.320 -0.002 0.000 0.205 36 K C 2.077 178.637 176.600 -0.067 0.000 1.051 36 K CA 1.041 57.300 56.287 -0.047 0.000 0.941 36 K CB -0.096 32.383 32.500 -0.035 0.000 0.719 36 K HN 0.145 nan 8.250 nan 0.000 0.440 37 A N 1.424 124.212 122.820 -0.053 0.000 1.902 37 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 37 A C 2.018 179.551 177.584 -0.085 0.000 1.181 37 A CA 1.815 53.815 52.037 -0.060 0.000 0.623 37 A CB -0.611 18.372 19.000 -0.028 0.000 0.818 37 A HN 0.583 nan 8.150 nan 0.000 0.443 38 E N -0.076 120.086 120.200 -0.063 0.000 2.085 38 E HA -0.156 4.193 4.350 -0.002 0.000 0.194 38 E C 2.130 178.675 176.600 -0.092 0.000 0.994 38 E CA 1.154 57.516 56.400 -0.063 0.000 0.801 38 E CB -0.274 29.401 29.700 -0.041 0.000 0.743 38 E HN 0.526 nan 8.360 nan 0.000 0.453 39 A N 1.283 124.046 122.820 -0.095 0.000 1.902 39 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 39 A C 2.125 179.597 177.584 -0.187 0.000 1.181 39 A CA 1.394 53.367 52.037 -0.108 0.000 0.623 39 A CB -0.322 18.629 19.000 -0.082 0.000 0.818 39 A HN 0.066 nan 8.150 nan 0.000 0.443 40 K N -0.273 119.964 120.400 -0.271 0.000 2.097 40 K HA 0.016 4.334 4.320 -0.002 0.000 0.205 40 K C 2.295 178.412 176.600 -0.805 0.000 1.050 40 K CA 1.181 57.127 56.287 -0.569 0.000 0.938 40 K CB -0.649 31.518 32.500 -0.556 0.000 0.718 40 K HN 0.437 nan 8.250 nan 0.000 0.442 41 A N 1.505 124.071 122.820 -0.423 0.000 1.908 41 A HA -0.133 4.185 4.320 -0.002 0.000 0.218 41 A C 2.398 179.901 177.584 -0.135 0.000 1.181 41 A CA 2.138 54.043 52.037 -0.221 0.000 0.627 41 A CB -0.572 18.383 19.000 -0.076 0.000 0.818 41 A HN 0.306 nan 8.150 nan 0.000 0.445 42 A N -0.360 122.383 122.820 -0.127 0.000 1.902 42 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 42 A C 2.058 179.615 177.584 -0.046 0.000 1.181 42 A CA 1.801 53.801 52.037 -0.062 0.000 0.623 42 A CB -0.547 18.420 19.000 -0.055 0.000 0.818 42 A HN 0.701 nan 8.150 nan 0.000 0.443 43 E N -1.258 118.880 120.200 -0.102 0.000 2.077 43 E HA -0.229 4.119 4.350 -0.002 0.000 0.193 43 E C 1.766 178.437 176.600 0.120 0.000 0.989 43 E CA 1.500 57.885 56.400 -0.025 0.000 0.800 43 E CB -0.285 29.374 29.700 -0.068 0.000 0.746 43 E HN 0.671 nan 8.360 nan 0.000 0.452 44 Y N 0.740 121.042 120.300 0.004 0.000 2.200 44 Y HA -0.052 4.496 4.550 -0.002 0.000 0.290 44 Y C 2.445 178.346 175.900 0.001 0.000 1.137 44 Y CA 0.864 58.966 58.100 0.003 0.000 1.163 44 Y CB -0.706 37.758 38.460 0.006 0.000 0.988 44 Y HN 0.029 nan 8.280 nan 0.000 0.518 45 R N -0.224 120.370 120.500 0.157 0.000 2.096 45 R HA -0.173 4.166 4.340 -0.002 0.000 0.235 45 R C 2.344 178.681 176.300 0.062 0.000 1.127 45 R CA 1.352 57.504 56.100 0.087 0.000 0.968 45 R CB -0.246 30.085 30.300 0.053 0.000 0.861 45 R HN 0.111 nan 8.270 nan 0.000 0.440 46 R N 1.318 121.853 120.500 0.058 0.000 2.081 46 R HA -0.042 4.297 4.340 -0.002 0.000 0.235 46 R C 1.952 178.277 176.300 0.042 0.000 1.131 46 R CA 1.439 57.563 56.100 0.040 0.000 0.960 46 R CB -0.468 29.852 30.300 0.032 0.000 0.856 46 R HN 0.190 nan 8.270 nan 0.000 0.436 47 I N -0.068 120.538 120.570 0.061 0.000 2.202 47 I HA -0.176 3.993 4.170 -0.002 0.000 0.242 47 I C 2.218 178.349 176.117 0.025 0.000 1.091 47 I CA 1.335 62.662 61.300 0.044 0.000 1.368 47 I CB -0.379 37.655 38.000 0.057 0.000 1.058 47 I HN 0.259 nan 8.210 nan 0.000 0.410 48 A N 0.116 122.954 122.820 0.030 0.000 2.015 48 A HA 0.185 4.504 4.320 -0.002 0.000 0.219 48 A C 1.809 179.398 177.584 0.009 0.000 1.163 48 A CA 1.463 53.506 52.037 0.011 0.000 0.646 48 A CB -0.772 18.237 19.000 0.015 0.000 0.806 48 A HN 0.593 nan 8.150 nan 0.000 0.448 49 G N -0.751 108.059 108.800 0.016 0.000 2.833 49 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.260 49 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.260 49 G C -0.161 174.746 174.900 0.012 0.000 1.412 49 G CA 0.242 45.348 45.100 0.010 0.000 0.986 49 G HN 0.560 nan 8.290 nan 0.000 0.556 50 D N 2.272 122.676 120.400 0.006 0.000 2.338 50 D HA 0.624 5.262 4.640 -0.002 0.000 0.255 50 D C 0.241 176.548 176.300 0.011 0.000 1.237 50 D CA 1.474 55.478 54.000 0.006 0.000 0.883 50 D CB 0.645 41.445 40.800 -0.001 0.000 1.087 50 D HN 1.189 nan 8.370 nan 0.000 0.485 51 A N 2.481 125.312 122.820 0.018 0.000 2.582 51 A HA 0.479 4.797 4.320 -0.002 0.000 0.297 51 A C -0.970 176.633 177.584 0.033 0.000 1.059 51 A CA -0.832 51.221 52.037 0.028 0.000 0.705 51 A CB 1.604 20.627 19.000 0.039 0.000 1.279 51 A HN 0.303 nan 8.150 nan 0.000 0.404 52 S N 2.041 117.763 115.700 0.036 0.000 2.434 52 S HA 0.697 5.165 4.470 -0.002 0.000 0.318 52 S C -0.654 173.979 174.600 0.055 0.000 1.062 52 S CA -0.321 57.902 58.200 0.038 0.000 1.116 52 S CB -0.805 62.413 63.200 0.032 0.000 0.977 52 S HN 0.508 nan 8.310 nan 0.000 0.480 53 I N 4.340 124.945 120.570 0.058 0.000 2.512 53 I HA 0.324 4.492 4.170 -0.002 0.000 0.287 53 I C -0.431 175.717 176.117 0.052 0.000 1.069 53 I CA -0.486 60.860 61.300 0.077 0.000 1.056 53 I CB 2.516 40.590 38.000 0.123 0.000 1.229 53 I HN 0.410 nan 8.210 nan 0.000 0.429 54 T N 3.547 118.129 114.554 0.046 0.000 2.887 54 T HA 0.646 4.995 4.350 -0.002 0.000 0.288 54 T C 0.025 174.737 174.700 0.019 0.000 1.021 54 T CA -0.714 61.400 62.100 0.025 0.000 1.000 54 T CB 2.107 70.989 68.868 0.023 0.000 1.034 54 T HN 0.730 nan 8.240 nan 0.000 0.467 55 G N 2.034 110.833 108.800 -0.001 0.000 2.416 55 G HA2 0.752 4.711 3.960 -0.002 0.000 0.329 55 G HA3 0.752 4.711 3.960 -0.002 0.000 0.329 55 G C -0.682 174.215 174.900 -0.004 0.000 1.173 55 G CA -0.870 44.224 45.100 -0.009 0.000 0.929 55 G HN 0.799 nan 8.290 nan 0.000 0.475 56 M N 0.397 119.998 119.600 0.000 0.000 2.773 56 M HA 0.533 5.012 4.480 -0.002 0.000 0.270 56 M C -0.720 175.581 176.300 0.001 0.000 1.238 56 M CA -1.239 54.061 55.300 0.001 0.000 0.832 56 M CB 1.953 34.557 32.600 0.006 0.000 1.672 56 M HN 0.525 nan 8.290 nan 0.000 0.480 57 K N 0.690 121.089 120.400 -0.000 0.000 2.319 57 K HA 0.260 4.579 4.320 -0.002 0.000 0.265 57 K C -0.032 176.571 176.600 0.005 0.000 1.000 57 K CA -0.351 55.935 56.287 -0.001 0.000 0.943 57 K CB 0.590 33.088 32.500 -0.003 0.000 0.950 57 K HN 0.607 nan 8.250 nan 0.000 0.485 58 N N 1.682 120.385 118.700 0.006 0.000 2.091 58 N HA -0.258 4.481 4.740 -0.002 0.000 0.193 58 N C 1.544 177.061 175.510 0.012 0.000 1.021 58 N CA 1.910 54.967 53.050 0.011 0.000 0.862 58 N CB -0.255 38.238 38.487 0.010 0.000 1.018 58 N HN 0.815 nan 8.380 nan 0.000 0.429 59 E N 0.603 120.807 120.200 0.008 0.000 2.077 59 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 59 E C 0.832 177.438 176.600 0.010 0.000 0.989 59 E CA 1.225 57.630 56.400 0.009 0.000 0.800 59 E CB 0.099 29.802 29.700 0.006 0.000 0.746 59 E HN 0.251 nan 8.360 nan 0.000 0.452 60 D N 0.110 120.515 120.400 0.009 0.000 2.144 60 D HA -0.106 4.533 4.640 -0.002 0.000 0.200 60 D C 1.828 178.136 176.300 0.014 0.000 0.978 60 D CA 1.187 55.193 54.000 0.010 0.000 0.833 60 D CB -0.240 40.565 40.800 0.007 0.000 0.961 60 D HN 0.305 nan 8.370 nan 0.000 0.470 61 A N 1.252 124.081 122.820 0.016 0.000 1.902 61 A HA -0.056 4.263 4.320 -0.002 0.000 0.217 61 A C 2.335 179.932 177.584 0.022 0.000 1.181 61 A CA 2.110 54.160 52.037 0.021 0.000 0.623 61 A CB -0.639 18.375 19.000 0.025 0.000 0.818 61 A HN 0.232 nan 8.150 nan 0.000 0.443 62 A N -0.463 122.369 122.820 0.020 0.000 1.933 62 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 62 A C 1.964 179.559 177.584 0.018 0.000 1.175 62 A CA 2.073 54.122 52.037 0.019 0.000 0.628 62 A CB -0.440 18.570 19.000 0.018 0.000 0.814 62 A HN 0.550 nan 8.150 nan 0.000 0.444 63 E N -0.057 120.152 120.200 0.016 0.000 2.106 63 E HA 0.007 4.356 4.350 -0.002 0.000 0.192 63 E C 1.937 178.547 176.600 0.016 0.000 0.984 63 E CA 1.276 57.685 56.400 0.015 0.000 0.806 63 E CB -0.318 29.389 29.700 0.012 0.000 0.750 63 E HN 0.494 nan 8.360 nan 0.000 0.458 64 A N 0.078 122.909 122.820 0.018 0.000 2.016 64 A HA 0.004 4.323 4.320 -0.002 0.000 0.217 64 A C 1.499 179.098 177.584 0.024 0.000 1.162 64 A CA 0.751 52.800 52.037 0.020 0.000 0.662 64 A CB -0.923 18.090 19.000 0.021 0.000 0.812 64 A HN 0.541 nan 8.150 nan 0.000 0.450 65 C N -1.758 117.556 119.300 0.024 0.000 2.470 65 C HA 0.600 5.058 4.460 -0.002 0.000 0.350 65 C C 0.876 175.880 174.990 0.025 0.000 1.341 65 C CA -0.196 58.838 59.018 0.027 0.000 2.440 65 C CB 0.781 28.537 27.740 0.026 0.000 2.295 65 C HN 0.496 nan 8.230 nan 0.000 0.645 66 D N -0.193 120.223 120.400 0.026 0.000 2.463 66 D HA 0.286 4.925 4.640 -0.002 0.000 0.237 66 D C 0.202 176.513 176.300 0.019 0.000 1.013 66 D CA 0.924 54.939 54.000 0.024 0.000 0.910 66 D CB 0.348 41.166 40.800 0.029 0.000 1.080 66 D HN 0.608 nan 8.370 nan 0.000 0.498 67 I N 0.866 121.446 120.570 0.017 0.000 2.545 67 I HA 0.488 4.657 4.170 -0.002 0.000 0.292 67 I C -0.803 175.321 176.117 0.012 0.000 1.040 67 I CA -0.913 60.393 61.300 0.010 0.000 1.068 67 I CB 2.383 40.382 38.000 -0.003 0.000 1.251 67 I HN -0.205 nan 8.210 nan 0.000 0.424 68 A N 5.950 128.778 122.820 0.013 0.000 2.343 68 A HA 0.824 5.142 4.320 -0.002 0.000 0.316 68 A C -0.954 176.638 177.584 0.014 0.000 1.104 68 A CA -0.539 51.509 52.037 0.017 0.000 0.768 68 A CB 1.451 20.463 19.000 0.021 0.000 1.213 68 A HN 0.415 nan 8.150 nan 0.000 0.456 69 V N 3.358 123.282 119.914 0.016 0.000 2.417 69 V HA 0.286 4.404 4.120 -0.002 0.000 0.291 69 V C -0.034 176.073 176.094 0.021 0.000 1.024 69 V CA -0.303 62.003 62.300 0.010 0.000 0.861 69 V CB 1.403 33.230 31.823 0.006 0.000 0.985 69 V HN 0.754 nan 8.190 nan 0.000 0.436 70 L N 5.041 126.276 121.223 0.021 0.000 2.387 70 L HA 0.216 4.555 4.340 -0.002 0.000 0.267 70 L C 0.960 177.853 176.870 0.038 0.000 1.197 70 L CA -0.103 54.759 54.840 0.037 0.000 1.070 70 L CB 0.067 42.156 42.059 0.049 0.000 1.349 70 L HN 0.830 nan 8.230 nan 0.000 0.422 71 T N -0.262 114.316 114.554 0.040 0.000 4.058 71 T HA 0.512 4.861 4.350 -0.002 0.000 0.252 71 T C 0.031 174.766 174.700 0.058 0.000 1.264 71 T CA -0.216 61.909 62.100 0.042 0.000 1.094 71 T CB -0.602 68.294 68.868 0.045 0.000 1.316 71 T HN 0.230 nan 8.240 nan 0.000 0.872 72 I N 1.033 121.646 120.570 0.071 0.000 2.647 72 I HA 0.414 4.582 4.170 -0.002 0.000 0.295 72 I C -2.499 173.689 176.117 0.118 0.000 1.078 72 I CA -3.203 58.150 61.300 0.088 0.000 1.048 72 I CB 2.610 40.660 38.000 0.084 0.000 1.239 72 I HN 0.071 nan 8.210 nan 0.000 0.421 73 P HA -0.111 nan 4.420 nan 0.000 0.263 73 P C 0.687 178.057 177.300 0.117 0.000 1.175 73 P CA -0.020 63.162 63.100 0.136 0.000 0.761 73 P CB 0.286 32.057 31.700 0.119 0.000 0.794 74 W N 4.727 126.019 121.300 -0.013 0.000 2.321 74 W HA -0.190 4.468 4.660 -0.002 0.000 0.306 74 W C 0.809 177.296 176.519 -0.053 0.000 1.217 74 W CA 1.505 58.835 57.345 -0.025 0.000 1.257 74 W CB -1.323 28.116 29.460 -0.035 0.000 1.145 74 W HN 0.408 nan 8.180 nan 0.000 0.509 75 E N -0.254 119.322 120.200 -1.040 0.000 2.110 75 E HA -0.225 4.123 4.350 -0.002 0.000 0.193 75 E C 2.086 178.383 176.600 -0.504 0.000 0.988 75 E CA 1.746 57.525 56.400 -1.036 0.000 0.804 75 E CB -0.440 28.545 29.700 -1.192 0.000 0.745 75 E HN 0.339 nan 8.360 nan 0.000 0.458 76 H N -0.272 118.660 119.070 -0.231 0.000 2.436 76 H HA 0.131 4.686 4.556 -0.002 0.000 0.294 76 H C 2.084 177.377 175.328 -0.058 0.000 1.048 76 H CA 1.064 57.041 56.048 -0.118 0.000 1.353 76 H CB -0.207 29.505 29.762 -0.083 0.000 1.414 76 H HN 0.181 nan 8.280 nan 0.000 0.536 77 A N 1.166 124.038 122.820 0.086 0.000 1.978 77 A HA -0.116 4.202 4.320 -0.002 0.000 0.220 77 A C 2.568 180.193 177.584 0.069 0.000 1.170 77 A CA 1.092 53.182 52.037 0.088 0.000 0.636 77 A CB -0.766 18.304 19.000 0.117 0.000 0.810 77 A HN 0.282 nan 8.150 nan 0.000 0.448 78 I N -0.199 120.401 120.570 0.050 0.000 2.252 78 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 78 I C 1.816 177.950 176.117 0.028 0.000 1.102 78 I CA 1.406 62.734 61.300 0.047 0.000 1.385 78 I CB -0.370 37.652 38.000 0.036 0.000 1.064 78 I HN 0.258 nan 8.210 nan 0.000 0.414 79 D N 0.298 120.708 120.400 0.017 0.000 2.117 79 D HA -0.136 4.502 4.640 -0.002 0.000 0.198 79 D C 2.207 178.522 176.300 0.025 0.000 0.982 79 D CA 1.557 55.569 54.000 0.020 0.000 0.828 79 D CB -0.321 40.496 40.800 0.029 0.000 0.967 79 D HN 0.276 nan 8.370 nan 0.000 0.464 80 T N 0.851 115.425 114.554 0.034 0.000 2.777 80 T HA -0.074 4.275 4.350 -0.002 0.000 0.266 80 T C 2.041 176.758 174.700 0.028 0.000 1.040 80 T CA 1.321 63.438 62.100 0.028 0.000 1.141 80 T CB -0.187 68.701 68.868 0.032 0.000 0.868 80 T HN 0.179 nan 8.240 nan 0.000 0.444 81 A N 1.630 124.471 122.820 0.035 0.000 1.933 81 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 81 A C 2.306 179.907 177.584 0.027 0.000 1.175 81 A CA 1.582 53.640 52.037 0.034 0.000 0.628 81 A CB -0.545 18.481 19.000 0.044 0.000 0.814 81 A HN 0.377 nan 8.150 nan 0.000 0.444 82 R N -0.451 120.064 120.500 0.025 0.000 2.075 82 R HA -0.152 4.187 4.340 -0.002 0.000 0.232 82 R C 1.424 177.733 176.300 0.016 0.000 1.126 82 R CA 1.663 57.775 56.100 0.020 0.000 0.963 82 R CB -0.365 29.946 30.300 0.017 0.000 0.858 82 R HN 0.434 nan 8.270 nan 0.000 0.435 83 D N 0.702 121.111 120.400 0.014 0.000 2.133 83 D HA -0.175 4.463 4.640 -0.002 0.000 0.195 83 D C 1.464 177.770 176.300 0.011 0.000 0.997 83 D CA 1.287 55.293 54.000 0.011 0.000 0.840 83 D CB -0.023 40.782 40.800 0.009 0.000 0.947 83 D HN 0.305 nan 8.370 nan 0.000 0.452 84 L N 0.634 121.866 121.223 0.015 0.000 2.685 84 L HA 0.152 4.490 4.340 -0.002 0.000 0.233 84 L C 1.969 178.849 176.870 0.016 0.000 1.173 84 L CA -0.183 54.666 54.840 0.015 0.000 0.961 84 L CB -0.016 42.053 42.059 0.017 0.000 1.217 84 L HN 0.031 nan 8.230 nan 0.000 0.478 85 K N -0.431 119.978 120.400 0.016 0.000 2.103 85 K HA -0.184 4.134 4.320 -0.002 0.000 0.207 85 K C 1.356 177.965 176.600 0.015 0.000 1.048 85 K CA 1.666 57.964 56.287 0.017 0.000 0.930 85 K CB -0.255 32.255 32.500 0.017 0.000 0.716 85 K HN 0.216 nan 8.250 nan 0.000 0.444 86 N N 0.892 119.600 118.700 0.013 0.000 2.309 86 N HA -0.062 4.676 4.740 -0.002 0.000 0.182 86 N C 1.810 177.327 175.510 0.012 0.000 1.018 86 N CA 1.182 54.239 53.050 0.012 0.000 0.876 86 N CB -0.128 38.365 38.487 0.010 0.000 0.972 86 N HN 0.346 nan 8.380 nan 0.000 0.434 87 I N 0.501 121.078 120.570 0.013 0.000 2.296 87 I HA -0.096 4.072 4.170 -0.002 0.000 0.242 87 I C 1.947 178.073 176.117 0.015 0.000 1.087 87 I CA 0.548 61.856 61.300 0.013 0.000 1.393 87 I CB -0.133 37.875 38.000 0.013 0.000 1.093 87 I HN -0.037 nan 8.210 nan 0.000 0.421 88 L N 0.600 121.833 121.223 0.017 0.000 2.275 88 L HA -0.142 4.197 4.340 -0.002 0.000 0.215 88 L C 2.641 179.522 176.870 0.018 0.000 1.119 88 L CA 0.838 55.689 54.840 0.018 0.000 0.790 88 L CB -0.582 41.489 42.059 0.021 0.000 0.919 88 L HN 0.261 nan 8.230 nan 0.000 0.443 89 R N 0.611 121.121 120.500 0.017 0.000 2.127 89 R HA -0.169 4.169 4.340 -0.002 0.000 0.238 89 R C 1.654 177.963 176.300 0.015 0.000 1.134 89 R CA 1.298 57.408 56.100 0.016 0.000 0.975 89 R CB 0.070 30.379 30.300 0.015 0.000 0.865 89 R HN 0.275 nan 8.270 nan 0.000 0.447 90 E N 0.273 120.481 120.200 0.014 0.000 2.479 90 E HA 0.060 4.408 4.350 -0.002 0.000 0.193 90 E C -0.154 176.454 176.600 0.014 0.000 1.049 90 E CA 0.488 56.896 56.400 0.014 0.000 0.870 90 E CB 0.455 30.162 29.700 0.013 0.000 0.944 90 E HN 0.367 nan 8.360 nan 0.000 0.492 91 K N 0.241 120.650 120.400 0.015 0.000 2.280 91 K HA 0.505 4.824 4.320 -0.002 0.000 0.234 91 K C 0.101 176.711 176.600 0.015 0.000 1.028 91 K CA -0.878 55.418 56.287 0.016 0.000 0.882 91 K CB 1.822 34.332 32.500 0.017 0.000 1.194 91 K HN -0.151 nan 8.250 nan 0.000 0.458 92 I N 1.939 122.517 120.570 0.014 0.000 2.416 92 I HA 0.087 4.255 4.170 -0.002 0.000 0.288 92 I C -0.603 175.522 176.117 0.013 0.000 1.051 92 I CA -0.472 60.835 61.300 0.013 0.000 1.375 92 I CB 0.940 38.946 38.000 0.010 0.000 1.407 92 I HN 0.098 nan 8.210 nan 0.000 0.516 93 V N 7.777 127.700 119.914 0.015 0.000 2.409 93 V HA 0.295 4.413 4.120 -0.002 0.000 0.291 93 V C -0.019 176.083 176.094 0.014 0.000 1.020 93 V CA -0.671 61.639 62.300 0.017 0.000 0.848 93 V CB 1.949 33.785 31.823 0.023 0.000 0.990 93 V HN 0.354 nan 8.190 nan 0.000 0.430 94 V N 4.042 123.959 119.914 0.006 0.000 2.407 94 V HA 0.424 4.542 4.120 -0.002 0.000 0.278 94 V C 0.421 176.511 176.094 -0.007 0.000 1.037 94 V CA -0.106 62.191 62.300 -0.006 0.000 0.900 94 V CB 1.810 33.619 31.823 -0.023 0.000 0.983 94 V HN 0.862 nan 8.190 nan 0.000 0.459 95 S N 7.034 122.732 115.700 -0.002 0.000 2.448 95 S HA 0.521 4.990 4.470 -0.002 0.000 0.320 95 S C -1.825 172.730 174.600 -0.076 0.000 1.071 95 S CA -1.341 56.866 58.200 0.012 0.000 1.113 95 S CB 1.527 64.771 63.200 0.072 0.000 0.972 95 S HN 0.667 nan 8.310 nan 0.000 0.465 96 P HA 0.242 nan 4.420 nan 0.000 0.272 96 P C -0.160 177.075 177.300 -0.108 0.000 1.408 96 P CA -0.229 62.636 63.100 -0.391 0.000 0.996 96 P CB 0.074 31.625 31.700 -0.249 0.000 1.481 97 L N 0.610 121.870 121.223 0.061 0.000 2.499 97 L HA 0.151 4.490 4.340 -0.002 0.000 0.273 97 L C 0.276 177.223 176.870 0.129 0.000 1.195 97 L CA 0.123 55.041 54.840 0.130 0.000 0.882 97 L CB 0.371 42.526 42.059 0.161 0.000 1.133 97 L HN -0.209 nan 8.230 nan 0.000 0.483 98 V N 4.582 124.513 119.914 0.029 0.000 2.443 98 V HA 0.299 4.417 4.120 -0.002 0.000 0.293 98 V C -2.276 173.569 176.094 -0.416 0.000 1.021 98 V CA -1.489 60.751 62.300 -0.101 0.000 0.848 98 V CB 1.835 33.653 31.823 -0.009 0.000 0.998 98 V HN 0.602 nan 8.190 nan 0.000 0.424 99 P HA 0.323 nan 4.420 nan 0.000 0.274 99 P C -0.828 176.078 177.300 -0.656 0.000 1.470 99 P CA 0.061 62.350 63.100 -1.352 0.000 1.001 99 P CB 1.115 31.741 31.700 -1.790 0.000 1.332 100 V N 2.980 122.752 119.914 -0.238 0.000 2.789 100 V HA 0.658 4.777 4.120 -0.002 0.000 0.311 100 V C -0.803 175.345 176.094 0.091 0.000 1.073 100 V CA -0.356 61.919 62.300 -0.041 0.000 0.921 100 V CB 2.393 34.232 31.823 0.027 0.000 1.009 100 V HN 0.315 nan 8.190 nan 0.000 0.426 101 S N 5.161 120.931 115.700 0.117 0.000 2.568 101 S HA 0.687 5.155 4.470 -0.002 0.000 0.293 101 S C -0.677 173.993 174.600 0.117 0.000 1.089 101 S CA -0.697 57.574 58.200 0.118 0.000 0.945 101 S CB 2.008 65.249 63.200 0.068 0.000 1.077 101 S HN 0.895 nan 8.310 nan 0.000 0.485 102 R N 0.045 120.552 120.500 0.011 0.000 2.674 102 R HA 0.758 5.096 4.340 -0.002 0.000 0.266 102 R C -0.075 176.113 176.300 -0.187 0.000 1.016 102 R CA -0.338 55.611 56.100 -0.253 0.000 1.062 102 R CB 1.142 31.229 30.300 -0.356 0.000 1.142 102 R HN 0.818 nan 8.270 nan 0.000 0.517 103 G N -0.681 107.967 108.800 -0.254 0.000 2.649 103 G HA2 0.417 4.375 3.960 -0.002 0.000 0.290 103 G HA3 0.417 4.375 3.960 -0.002 0.000 0.290 103 G C -0.266 174.557 174.900 -0.127 0.000 1.426 103 G CA -0.077 44.945 45.100 -0.130 0.000 0.794 103 G HN 0.662 nan 8.290 nan 0.000 0.483 104 A N -0.350 122.432 122.820 -0.064 0.000 1.972 104 A HA 0.043 4.362 4.320 -0.002 0.000 0.219 104 A C 1.778 179.368 177.584 0.010 0.000 1.169 104 A CA 1.686 53.701 52.037 -0.036 0.000 0.635 104 A CB -0.259 18.732 19.000 -0.014 0.000 0.810 104 A HN 0.485 nan 8.150 nan 0.000 0.446 105 K N -0.801 119.616 120.400 0.029 0.000 2.446 105 K HA 0.403 4.722 4.320 -0.002 0.000 0.203 105 K C 0.498 177.216 176.600 0.196 0.000 1.027 105 K CA 0.354 56.703 56.287 0.104 0.000 1.166 105 K CB 0.121 32.651 32.500 0.049 0.000 0.869 105 K HN 0.609 nan 8.250 nan 0.000 0.504 106 G N 0.759 109.619 108.800 0.099 0.000 2.384 106 G HA2 -0.147 3.811 3.960 -0.002 0.000 0.668 106 G HA3 -0.147 3.811 3.960 -0.002 0.000 0.668 106 G C -1.209 173.646 174.900 -0.075 0.000 1.280 106 G CA -1.184 43.982 45.100 0.110 0.000 0.992 106 G HN 0.041 nan 8.290 nan 0.000 0.512 107 F N 1.321 121.332 119.950 0.103 0.000 2.389 107 F HA 0.647 5.173 4.527 -0.003 0.000 0.337 107 F C 1.356 177.196 175.800 0.067 0.000 1.112 107 F CA 0.650 58.686 58.000 0.061 0.000 1.192 107 F CB 1.980 41.005 39.000 0.041 0.000 1.185 107 F HN 0.705 nan 8.300 nan 0.000 0.552 108 T N -0.638 114.048 114.554 0.221 0.000 2.906 108 T HA 0.377 4.725 4.350 -0.002 0.000 0.295 108 T C -1.301 173.488 174.700 0.149 0.000 1.075 108 T CA -0.808 61.388 62.100 0.159 0.000 1.005 108 T CB 1.173 70.100 68.868 0.099 0.000 1.136 108 T HN 0.413 nan 8.240 nan 0.000 0.498 109 Y N 2.339 122.641 120.300 0.004 0.000 2.402 109 Y HA 0.385 4.934 4.550 -0.002 0.000 0.333 109 Y C 1.349 177.216 175.900 -0.055 0.000 1.076 109 Y CA -0.140 57.927 58.100 -0.055 0.000 1.299 109 Y CB 0.929 39.344 38.460 -0.074 0.000 1.197 109 Y HN 0.866 nan 8.280 nan 0.000 0.517 110 S N 2.008 117.415 115.700 -0.487 0.000 2.582 110 S HA 0.271 4.739 4.470 -0.002 0.000 0.234 110 S C 0.196 174.605 174.600 -0.317 0.000 0.961 110 S CA -0.130 57.904 58.200 -0.277 0.000 0.953 110 S CB -0.046 63.084 63.200 -0.117 0.000 0.800 110 S HN 0.433 nan 8.310 nan 0.000 0.471 111 S N 1.137 116.522 115.700 -0.526 0.000 2.570 111 S HA 0.396 4.865 4.470 -0.002 0.000 0.286 111 S C 0.579 175.167 174.600 -0.022 0.000 1.099 111 S CA -0.546 57.481 58.200 -0.289 0.000 0.913 111 S CB 1.498 64.389 63.200 -0.516 0.000 1.085 111 S HN 0.394 nan 8.310 nan 0.000 0.480 112 E N 2.591 122.808 120.200 0.027 0.000 2.442 112 E HA 0.137 4.485 4.350 -0.002 0.000 0.195 112 E C -0.028 176.615 176.600 0.072 0.000 1.030 112 E CA 0.255 56.695 56.400 0.066 0.000 0.869 112 E CB 0.244 29.972 29.700 0.046 0.000 0.857 112 E HN 0.492 nan 8.360 nan 0.000 0.505 113 R N 0.813 121.349 120.500 0.061 0.000 2.744 113 R HA 0.318 4.656 4.340 -0.002 0.000 0.279 113 R C -0.459 175.875 176.300 0.057 0.000 0.977 113 R CA -0.492 55.640 56.100 0.054 0.000 0.906 113 R CB 1.899 32.224 30.300 0.042 0.000 1.197 113 R HN 0.116 nan 8.270 nan 0.000 0.463 114 S N 0.829 116.566 115.700 0.062 0.000 2.572 114 S HA 0.117 4.586 4.470 -0.002 0.000 0.279 114 S C 1.257 175.862 174.600 0.008 0.000 1.341 114 S CA -0.058 58.181 58.200 0.066 0.000 1.043 114 S CB 1.559 64.777 63.200 0.030 0.000 0.887 114 S HN 0.763 nan 8.310 nan 0.000 0.516 115 A N 3.153 125.944 122.820 -0.047 0.000 1.902 115 A HA 0.117 4.436 4.320 -0.002 0.000 0.217 115 A C 2.418 180.042 177.584 0.066 0.000 1.181 115 A CA 1.797 53.827 52.037 -0.011 0.000 0.623 115 A CB -1.620 17.340 19.000 -0.066 0.000 0.818 115 A HN 1.412 nan 8.150 nan 0.000 0.443 116 A N -0.306 122.552 122.820 0.063 0.000 1.933 116 A HA -0.158 4.160 4.320 -0.002 0.000 0.218 116 A C 1.916 179.533 177.584 0.055 0.000 1.175 116 A CA 1.647 53.727 52.037 0.072 0.000 0.628 116 A CB -0.475 18.572 19.000 0.078 0.000 0.814 116 A HN 0.637 nan 8.150 nan 0.000 0.444 117 E N -0.427 119.798 120.200 0.042 0.000 2.152 117 E HA -0.082 4.267 4.350 -0.002 0.000 0.192 117 E C 1.805 178.433 176.600 0.047 0.000 0.983 117 E CA 0.891 57.313 56.400 0.036 0.000 0.818 117 E CB -0.227 29.489 29.700 0.026 0.000 0.758 117 E HN 0.693 nan 8.360 nan 0.000 0.467 118 I N 0.510 121.116 120.570 0.061 0.000 2.226 118 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 118 I C 2.262 178.424 176.117 0.075 0.000 1.100 118 I CA 0.769 62.116 61.300 0.077 0.000 1.374 118 I CB -0.123 37.947 38.000 0.117 0.000 1.057 118 I HN 0.003 nan 8.210 nan 0.000 0.413 119 V N 0.954 120.916 119.914 0.080 0.000 2.343 119 V HA -0.292 3.827 4.120 -0.002 0.000 0.247 119 V C 2.707 178.832 176.094 0.051 0.000 1.051 119 V CA 1.963 64.306 62.300 0.070 0.000 1.036 119 V CB -0.942 30.926 31.823 0.076 0.000 0.654 119 V HN 0.500 nan 8.190 nan 0.000 0.451 120 A N -0.369 122.479 122.820 0.046 0.000 1.940 120 A HA -0.297 4.021 4.320 -0.002 0.000 0.219 120 A C 2.277 179.880 177.584 0.032 0.000 1.176 120 A CA 2.142 54.200 52.037 0.035 0.000 0.631 120 A CB -0.486 18.532 19.000 0.030 0.000 0.814 120 A HN 0.671 nan 8.150 nan 0.000 0.446 121 E N -0.286 119.935 120.200 0.035 0.000 2.047 121 E HA -0.120 4.228 4.350 -0.002 0.000 0.191 121 E C 1.815 178.433 176.600 0.030 0.000 0.987 121 E CA 1.392 57.810 56.400 0.031 0.000 0.799 121 E CB -0.135 29.585 29.700 0.034 0.000 0.752 121 E HN 0.286 nan 8.360 nan 0.000 0.449 122 V N 1.281 121.216 119.914 0.036 0.000 2.407 122 V HA -0.234 3.884 4.120 -0.002 0.000 0.248 122 V C 2.296 178.407 176.094 0.028 0.000 1.055 122 V CA 1.416 63.735 62.300 0.033 0.000 1.049 122 V CB -0.317 31.529 31.823 0.039 0.000 0.662 122 V HN 0.364 nan 8.190 nan 0.000 0.455 123 L N -0.906 120.335 121.223 0.029 0.000 2.492 123 L HA 0.109 4.448 4.340 -0.002 0.000 0.223 123 L C 0.968 177.851 176.870 0.021 0.000 1.132 123 L CA 0.373 55.228 54.840 0.025 0.000 0.850 123 L CB -0.404 41.671 42.059 0.027 0.000 0.966 123 L HN 0.369 nan 8.230 nan 0.000 0.454 124 E N 0.660 120.873 120.200 0.021 0.000 2.297 124 E HA -0.210 4.139 4.350 -0.002 0.000 0.228 124 E C 0.019 176.629 176.600 0.017 0.000 1.213 124 E CA 0.400 56.810 56.400 0.018 0.000 0.712 124 E CB -1.013 28.696 29.700 0.015 0.000 1.202 124 E HN 0.329 nan 8.360 nan 0.000 0.376 125 S N -0.689 115.022 115.700 0.019 0.000 2.566 125 S HA 0.373 4.841 4.470 -0.002 0.000 0.298 125 S C 0.607 175.218 174.600 0.017 0.000 1.083 125 S CA -0.419 57.791 58.200 0.017 0.000 0.978 125 S CB 1.366 64.577 63.200 0.019 0.000 1.073 125 S HN 0.308 nan 8.310 nan 0.000 0.491 126 E N 1.725 121.934 120.200 0.014 0.000 2.498 126 E HA 0.236 4.584 4.350 -0.002 0.000 0.203 126 E C 0.263 176.871 176.600 0.013 0.000 1.013 126 E CA -0.168 56.240 56.400 0.013 0.000 0.927 126 E CB 0.145 29.851 29.700 0.010 0.000 1.012 126 E HN 0.447 nan 8.360 nan 0.000 0.482 127 K N 1.427 121.836 120.400 0.015 0.000 2.570 127 K HA 0.211 4.530 4.320 -0.002 0.000 0.210 127 K C -0.474 176.136 176.600 0.017 0.000 1.048 127 K CA -0.178 56.117 56.287 0.015 0.000 1.167 127 K CB 1.162 33.670 32.500 0.014 0.000 0.892 127 K HN -0.057 nan 8.250 nan 0.000 0.480 128 V N 1.792 121.718 119.914 0.020 0.000 2.498 128 V HA 0.156 4.274 4.120 -0.002 0.000 0.279 128 V C 0.033 176.141 176.094 0.024 0.000 1.048 128 V CA -0.591 61.724 62.300 0.024 0.000 0.967 128 V CB 1.611 33.453 31.823 0.031 0.000 0.988 128 V HN -0.087 nan 8.190 nan 0.000 0.473 129 V N 4.026 123.954 119.914 0.023 0.000 2.487 129 V HA 0.410 4.528 4.120 -0.002 0.000 0.298 129 V C 0.091 176.206 176.094 0.035 0.000 1.028 129 V CA -0.382 61.932 62.300 0.023 0.000 0.860 129 V CB 2.063 33.894 31.823 0.013 0.000 0.991 129 V HN 0.853 nan 8.190 nan 0.000 0.427 130 S N 3.546 119.283 115.700 0.063 0.000 2.457 130 S HA 0.864 5.333 4.470 -0.002 0.000 0.289 130 S C -0.227 174.466 174.600 0.155 0.000 1.163 130 S CA 0.362 58.643 58.200 0.136 0.000 1.078 130 S CB 0.689 63.988 63.200 0.166 0.000 0.987 130 S HN 1.395 nan 8.310 nan 0.000 0.482 131 A N 3.559 126.374 122.820 -0.008 0.000 2.567 131 A HA 0.647 4.965 4.320 -0.002 0.000 0.291 131 A C -0.088 177.211 177.584 -0.474 0.000 1.048 131 A CA -0.525 51.443 52.037 -0.114 0.000 0.661 131 A CB -0.084 18.885 19.000 -0.051 0.000 1.288 131 A HN 1.470 nan 8.150 nan 0.000 0.424 132 L N -0.624 120.412 121.223 -0.310 0.000 4.885 132 L HA -0.278 4.061 4.340 -0.002 0.000 0.404 132 L C 1.100 177.755 176.870 -0.358 0.000 0.970 132 L CA 1.114 55.758 54.840 -0.327 0.000 1.426 132 L CB -2.379 39.502 42.059 -0.297 0.000 1.934 132 L HN 1.035 nan 8.230 nan 0.000 0.613 133 H N -0.547 118.445 119.070 -0.130 0.000 2.456 133 H HA -0.058 4.497 4.556 -0.002 0.000 0.296 133 H C 2.009 177.220 175.328 -0.195 0.000 1.079 133 H CA 1.757 57.725 56.048 -0.134 0.000 1.322 133 H CB -0.150 29.558 29.762 -0.090 0.000 1.388 133 H HN 0.635 nan 8.280 nan 0.000 0.538 134 T N -1.401 113.077 114.554 -0.126 0.000 3.243 134 T HA 0.226 4.574 4.350 -0.002 0.000 0.264 134 T C 0.164 174.544 174.700 -0.533 0.000 1.000 134 T CA -0.340 61.598 62.100 -0.270 0.000 0.901 134 T CB -0.278 68.463 68.868 -0.211 0.000 1.083 134 T HN 0.008 nan 8.240 nan 0.000 0.559 135 I N 4.445 124.686 120.570 -0.548 0.000 2.307 135 I HA 0.354 4.522 4.170 -0.002 0.000 0.287 135 I C -2.277 173.461 176.117 -0.631 0.000 1.054 135 I CA -3.319 57.494 61.300 -0.812 0.000 1.218 135 I CB 0.742 38.251 38.000 -0.818 0.000 1.398 135 I HN 0.093 nan 8.210 nan 0.000 0.475 136 P HA 0.118 nan 4.420 nan 0.000 0.271 136 P C 0.680 177.906 177.300 -0.125 0.000 1.233 136 P CA -0.088 62.814 63.100 -0.330 0.000 0.764 136 P CB 1.301 32.827 31.700 -0.289 0.000 0.825 137 A N 5.079 127.865 122.820 -0.057 0.000 1.883 137 A HA -0.182 4.136 4.320 -0.002 0.000 0.217 137 A C 2.239 179.892 177.584 0.114 0.000 1.186 137 A CA 2.301 54.374 52.037 0.059 0.000 0.624 137 A CB -1.443 17.577 19.000 0.034 0.000 0.822 137 A HN 0.555 nan 8.150 nan 0.000 0.444 138 A N -0.418 122.447 122.820 0.075 0.000 1.858 138 A HA -0.183 4.135 4.320 -0.002 0.000 0.216 138 A C 2.265 179.926 177.584 0.129 0.000 1.190 138 A CA 1.642 53.730 52.037 0.085 0.000 0.617 138 A CB -0.518 18.519 19.000 0.062 0.000 0.827 138 A HN 0.555 nan 8.150 nan 0.000 0.443 139 R N -2.132 118.471 120.500 0.171 0.000 2.096 139 R HA -0.110 4.228 4.340 -0.002 0.000 0.235 139 R C 1.989 178.478 176.300 0.316 0.000 1.127 139 R CA 1.493 57.745 56.100 0.254 0.000 0.968 139 R CB -0.486 30.033 30.300 0.365 0.000 0.861 139 R HN 0.554 nan 8.270 nan 0.000 0.440 140 F N 1.313 121.333 119.950 0.116 0.000 2.171 140 F HA -0.092 4.434 4.527 -0.002 0.000 0.300 140 F C 2.110 177.958 175.800 0.080 0.000 1.090 140 F CA 1.207 59.238 58.000 0.052 0.000 1.293 140 F CB -0.313 38.684 39.000 -0.005 0.000 1.013 140 F HN -0.041 nan 8.300 nan 0.000 0.486 141 A N -0.541 122.316 122.820 0.062 0.000 2.206 141 A HA -0.063 4.255 4.320 -0.002 0.000 0.211 141 A C 1.031 178.593 177.584 -0.035 0.000 1.158 141 A CA 0.268 52.264 52.037 -0.069 0.000 0.761 141 A CB -1.078 17.909 19.000 -0.022 0.000 0.801 141 A HN 0.493 nan 8.150 nan 0.000 0.473 142 N N 0.817 119.539 118.700 0.037 0.000 2.439 142 N HA 0.298 5.036 4.740 -0.002 0.000 0.243 142 N C 0.610 176.138 175.510 0.031 0.000 1.088 142 N CA -0.321 52.754 53.050 0.041 0.000 0.940 142 N CB 0.276 38.809 38.487 0.076 0.000 1.180 142 N HN 0.289 nan 8.380 nan 0.000 0.505 143 L N 2.110 123.327 121.223 -0.010 0.000 2.549 143 L HA -0.086 4.253 4.340 -0.002 0.000 0.229 143 L C 0.795 177.651 176.870 -0.024 0.000 1.158 143 L CA 0.597 55.420 54.840 -0.027 0.000 0.842 143 L CB -0.169 41.865 42.059 -0.042 0.000 0.952 143 L HN 0.625 nan 8.230 nan 0.000 0.452 144 D N -0.549 119.848 120.400 -0.006 0.000 2.346 144 D HA -0.033 4.606 4.640 -0.002 0.000 0.206 144 D C 0.873 177.166 176.300 -0.013 0.000 1.001 144 D CA 0.280 54.271 54.000 -0.014 0.000 0.871 144 D CB 0.212 41.011 40.800 -0.003 0.000 0.943 144 D HN 0.234 nan 8.370 nan 0.000 0.518 145 E N 1.541 121.757 120.200 0.026 0.000 2.392 145 E HA 0.072 4.421 4.350 -0.002 0.000 0.264 145 E C -0.542 176.037 176.600 -0.035 0.000 1.024 145 E CA 0.191 56.626 56.400 0.059 0.000 0.903 145 E CB 0.582 30.390 29.700 0.180 0.000 0.963 145 E HN -0.195 nan 8.360 nan 0.000 0.432 146 K N 3.653 124.001 120.400 -0.086 0.000 2.270 146 K HA 0.525 4.844 4.320 -0.002 0.000 0.255 146 K C -1.097 175.332 176.600 -0.286 0.000 0.936 146 K CA -0.731 55.383 56.287 -0.289 0.000 0.809 146 K CB 0.939 33.315 32.500 -0.207 0.000 1.131 146 K HN 0.537 nan 8.250 nan 0.000 0.427 147 F N -1.101 118.606 119.950 -0.406 0.000 2.686 147 F HA 0.515 5.041 4.527 -0.002 0.000 0.311 147 F C -1.234 174.205 175.800 -0.602 0.000 1.128 147 F CA -1.180 56.384 58.000 -0.728 0.000 0.946 147 F CB 1.521 39.519 39.000 -1.669 0.000 1.336 147 F HN 0.254 nan 8.300 nan 0.000 0.457 148 D N 1.439 121.622 120.400 -0.362 0.000 2.330 148 D HA 0.260 4.899 4.640 -0.002 0.000 0.249 148 D C -1.960 174.375 176.300 0.058 0.000 1.306 148 D CA -0.021 53.913 54.000 -0.110 0.000 0.956 148 D CB 0.586 41.354 40.800 -0.054 0.000 1.261 148 D HN 0.532 nan 8.370 nan 0.000 0.544 149 W N 1.500 122.934 121.300 0.224 0.000 2.781 149 W HA 0.435 5.094 4.660 -0.002 0.000 0.345 149 W C -0.112 176.465 176.519 0.097 0.000 1.085 149 W CA -0.723 56.685 57.345 0.106 0.000 1.198 149 W CB 1.281 30.757 29.460 0.028 0.000 1.423 149 W HN 0.151 nan 8.180 nan 0.000 0.532 150 D N 0.632 121.225 120.400 0.322 0.000 2.181 150 D HA 0.495 5.133 4.640 -0.002 0.000 0.248 150 D C -0.758 175.673 176.300 0.219 0.000 1.020 150 D CA -0.483 53.682 54.000 0.274 0.000 0.891 150 D CB 2.446 43.476 40.800 0.383 0.000 1.187 150 D HN -0.108 nan 8.370 nan 0.000 0.443 151 V N 3.434 123.452 119.914 0.173 0.000 2.340 151 V HA 0.271 4.390 4.120 -0.002 0.000 0.277 151 V C -2.377 173.773 176.094 0.093 0.000 1.017 151 V CA -1.622 60.740 62.300 0.103 0.000 0.820 151 V CB 1.522 33.379 31.823 0.056 0.000 1.028 151 V HN 0.328 nan 8.190 nan 0.000 0.436 152 P HA 0.243 nan 4.420 nan 0.000 0.271 152 P C -0.726 176.604 177.300 0.049 0.000 1.216 152 P CA 0.125 63.247 63.100 0.036 0.000 0.771 152 P CB 0.968 32.681 31.700 0.021 0.000 0.864 153 V N 3.803 123.727 119.914 0.018 0.000 2.531 153 V HA 0.455 4.573 4.120 -0.002 0.000 0.301 153 V C 0.175 176.275 176.094 0.010 0.000 1.034 153 V CA -0.422 61.896 62.300 0.029 0.000 0.865 153 V CB 1.576 33.410 31.823 0.018 0.000 0.995 153 V HN 0.814 nan 8.190 nan 0.000 0.424 154 C N 1.861 121.175 119.300 0.023 0.000 2.779 154 C HA 1.109 5.568 4.460 -0.002 0.000 0.314 154 C C 0.226 175.223 174.990 0.012 0.000 1.231 154 C CA -0.330 58.690 59.018 0.003 0.000 1.652 154 C CB 1.063 28.794 27.740 -0.016 0.000 2.198 154 C HN 1.504 nan 8.230 nan 0.000 0.483 155 G N 0.825 109.627 108.800 0.003 0.000 2.377 155 G HA2 0.449 4.407 3.960 -0.002 0.000 0.297 155 G HA3 0.449 4.407 3.960 -0.002 0.000 0.297 155 G C -0.870 174.031 174.900 0.002 0.000 1.547 155 G CA -0.312 44.792 45.100 0.007 0.000 0.833 155 G HN 0.612 nan 8.290 nan 0.000 0.583 156 D N -0.515 119.888 120.400 0.004 0.000 2.366 156 D HA 0.086 4.725 4.640 -0.002 0.000 0.205 156 D C 0.113 176.415 176.300 0.003 0.000 1.022 156 D CA 0.595 54.596 54.000 0.002 0.000 0.868 156 D CB 0.763 41.565 40.800 0.003 0.000 0.953 156 D HN 0.420 nan 8.370 nan 0.000 0.514 157 D N 0.779 121.183 120.400 0.005 0.000 2.359 157 D HA 0.056 4.695 4.640 -0.002 0.000 0.230 157 D C 0.751 177.054 176.300 0.005 0.000 1.118 157 D CA -0.345 53.659 54.000 0.006 0.000 0.844 157 D CB 1.027 41.832 40.800 0.008 0.000 1.059 157 D HN -0.300 nan 8.370 nan 0.000 0.493 158 D N 2.750 123.152 120.400 0.004 0.000 2.116 158 D HA -0.220 4.418 4.640 -0.002 0.000 0.193 158 D C 1.496 177.799 176.300 0.006 0.000 0.998 158 D CA 1.078 55.080 54.000 0.003 0.000 0.836 158 D CB 0.118 40.920 40.800 0.002 0.000 0.951 158 D HN 0.592 nan 8.370 nan 0.000 0.449 159 E N 0.711 120.915 120.200 0.007 0.000 2.051 159 E HA -0.107 4.242 4.350 -0.002 0.000 0.192 159 E C 2.007 178.613 176.600 0.010 0.000 0.991 159 E CA 1.424 57.829 56.400 0.009 0.000 0.799 159 E CB -0.237 29.468 29.700 0.009 0.000 0.748 159 E HN 0.012 nan 8.360 nan 0.000 0.449 160 S N 0.218 115.924 115.700 0.009 0.000 2.368 160 S HA -0.192 4.277 4.470 -0.002 0.000 0.225 160 S C 1.864 176.469 174.600 0.009 0.000 1.030 160 S CA 1.520 59.726 58.200 0.010 0.000 0.999 160 S CB -0.368 62.838 63.200 0.010 0.000 0.844 160 S HN 0.324 nan 8.310 nan 0.000 0.459 161 K N 1.613 122.018 120.400 0.008 0.000 2.057 161 K HA -0.104 4.215 4.320 -0.002 0.000 0.207 161 K C 2.169 178.774 176.600 0.008 0.000 1.049 161 K CA 1.408 57.699 56.287 0.007 0.000 0.931 161 K CB -0.134 32.369 32.500 0.005 0.000 0.714 161 K HN 0.205 nan 8.250 nan 0.000 0.440 162 K N 0.291 120.696 120.400 0.009 0.000 2.057 162 K HA -0.118 4.201 4.320 -0.002 0.000 0.207 162 K C 1.841 178.450 176.600 0.014 0.000 1.049 162 K CA 1.467 57.761 56.287 0.011 0.000 0.931 162 K CB 0.006 32.513 32.500 0.011 0.000 0.714 162 K HN 0.035 nan 8.250 nan 0.000 0.440 163 V N 0.774 120.696 119.914 0.013 0.000 2.295 163 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 163 V C 2.325 178.424 176.094 0.007 0.000 1.049 163 V CA 1.579 63.887 62.300 0.014 0.000 1.024 163 V CB -0.128 31.702 31.823 0.013 0.000 0.648 163 V HN 0.180 nan 8.190 nan 0.000 0.447 164 V N -0.648 119.268 119.914 0.004 0.000 2.358 164 V HA -0.307 3.812 4.120 -0.002 0.000 0.246 164 V C 2.348 178.445 176.094 0.005 0.000 1.047 164 V CA 2.264 64.563 62.300 -0.002 0.000 1.035 164 V CB -0.563 31.258 31.823 -0.002 0.000 0.658 164 V HN 0.452 nan 8.190 nan 0.000 0.452 165 M N -0.291 119.316 119.600 0.012 0.000 2.117 165 M HA -0.182 4.297 4.480 -0.002 0.000 0.262 165 M C 2.521 178.837 176.300 0.028 0.000 1.065 165 M CA 2.111 57.423 55.300 0.020 0.000 1.114 165 M CB -0.558 32.053 32.600 0.019 0.000 1.361 165 M HN 0.420 nan 8.290 nan 0.000 0.408 166 S N 0.755 116.471 115.700 0.026 0.000 2.368 166 S HA -0.156 4.312 4.470 -0.002 0.000 0.225 166 S C 1.780 176.404 174.600 0.040 0.000 1.030 166 S CA 1.197 59.419 58.200 0.036 0.000 0.999 166 S CB -0.231 62.991 63.200 0.037 0.000 0.844 166 S HN 0.360 nan 8.310 nan 0.000 0.459 167 L N 1.566 122.798 121.223 0.015 0.000 2.017 167 L HA 0.066 4.405 4.340 -0.002 0.000 0.208 167 L C 2.117 178.996 176.870 0.015 0.000 1.073 167 L CA 1.760 56.589 54.840 -0.019 0.000 0.745 167 L CB -0.618 41.387 42.059 -0.090 0.000 0.894 167 L HN 0.415 nan 8.230 nan 0.000 0.432 168 I N -1.378 119.210 120.570 0.030 0.000 2.226 168 I HA -0.309 3.860 4.170 -0.002 0.000 0.245 168 I C 2.643 178.816 176.117 0.094 0.000 1.100 168 I CA 1.501 62.840 61.300 0.066 0.000 1.374 168 I CB -0.510 37.521 38.000 0.052 0.000 1.057 168 I HN 0.316 nan 8.210 nan 0.000 0.413 169 S N 0.431 116.177 115.700 0.076 0.000 2.419 169 S HA -0.213 4.256 4.470 -0.002 0.000 0.235 169 S C 1.824 176.475 174.600 0.086 0.000 1.019 169 S CA 1.455 59.702 58.200 0.080 0.000 0.982 169 S CB -0.288 62.948 63.200 0.061 0.000 0.789 169 S HN 0.450 nan 8.310 nan 0.000 0.490 170 E N 0.185 120.441 120.200 0.092 0.000 2.204 170 E HA -0.018 4.330 4.350 -0.002 0.000 0.195 170 E C 0.157 176.820 176.600 0.105 0.000 0.990 170 E CA 0.462 56.923 56.400 0.102 0.000 0.821 170 E CB -0.098 29.690 29.700 0.147 0.000 0.750 170 E HN 0.564 nan 8.360 nan 0.000 0.477 171 I N 2.957 123.606 120.570 0.131 0.000 2.452 171 I HA -0.017 4.152 4.170 -0.002 0.000 0.287 171 I C -0.131 176.067 176.117 0.136 0.000 1.079 171 I CA -0.408 60.987 61.300 0.159 0.000 1.387 171 I CB 0.401 38.560 38.000 0.266 0.000 1.404 171 I HN -0.152 nan 8.210 nan 0.000 0.522 172 D N 5.808 126.244 120.400 0.059 0.000 2.450 172 D HA 0.231 4.870 4.640 -0.002 0.000 0.247 172 D C 1.062 177.310 176.300 -0.087 0.000 1.162 172 D CA 1.022 55.007 54.000 -0.024 0.000 0.879 172 D CB 1.160 41.906 40.800 -0.090 0.000 1.163 172 D HN 0.892 nan 8.370 nan 0.000 0.472 173 G N 1.812 110.570 108.800 -0.069 0.000 2.195 173 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.224 173 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.224 173 G C 0.099 175.153 174.900 0.256 0.000 0.990 173 G CA -0.377 44.655 45.100 -0.113 0.000 0.639 173 G HN 0.447 nan 8.290 nan 0.000 0.514 174 L N 0.334 121.729 121.223 0.286 0.000 2.329 174 L HA 0.757 5.095 4.340 -0.002 0.000 0.279 174 L C 0.369 177.351 176.870 0.186 0.000 1.014 174 L CA -1.021 53.997 54.840 0.298 0.000 0.814 174 L CB 2.080 44.323 42.059 0.307 0.000 1.257 174 L HN 0.199 nan 8.230 nan 0.000 0.424 175 R N 4.831 125.437 120.500 0.176 0.000 2.473 175 R HA 0.458 4.796 4.340 -0.002 0.000 0.303 175 R C -2.769 173.605 176.300 0.123 0.000 1.002 175 R CA -1.452 54.727 56.100 0.131 0.000 0.884 175 R CB 2.192 32.567 30.300 0.125 0.000 1.173 175 R HN 0.264 nan 8.270 nan 0.000 0.464 176 P HA 0.218 nan 4.420 nan 0.000 0.278 176 P C -1.036 176.293 177.300 0.049 0.000 1.238 176 P CA -0.326 62.815 63.100 0.068 0.000 0.794 176 P CB 1.452 33.183 31.700 0.050 0.000 0.955 177 L N 1.980 123.220 121.223 0.027 0.000 2.409 177 L HA 0.346 4.685 4.340 -0.002 0.000 0.272 177 L C 0.196 177.041 176.870 -0.042 0.000 0.980 177 L CA -0.912 53.917 54.840 -0.017 0.000 0.826 177 L CB 2.082 44.104 42.059 -0.062 0.000 1.268 177 L HN 0.283 nan 8.230 nan 0.000 0.407 178 D N 2.325 122.701 120.400 -0.042 0.000 2.401 178 D HA 0.219 4.858 4.640 -0.002 0.000 0.254 178 D C 0.434 176.690 176.300 -0.073 0.000 1.192 178 D CA 0.200 54.175 54.000 -0.042 0.000 0.885 178 D CB 1.921 42.702 40.800 -0.031 0.000 1.147 178 D HN 0.644 nan 8.370 nan 0.000 0.478 179 A N 2.958 125.736 122.820 -0.070 0.000 2.430 179 A HA 0.594 4.912 4.320 -0.002 0.000 0.243 179 A C 1.094 178.636 177.584 -0.070 0.000 1.254 179 A CA 0.672 52.653 52.037 -0.094 0.000 0.914 179 A CB -0.244 18.696 19.000 -0.101 0.000 0.998 179 A HN 0.903 nan 8.150 nan 0.000 0.515 180 G N -0.003 108.767 108.800 -0.050 0.000 2.472 180 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.205 180 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.205 180 G C -3.044 171.838 174.900 -0.029 0.000 1.270 180 G CA -0.384 44.692 45.100 -0.040 0.000 0.974 180 G HN 0.307 nan 8.290 nan 0.000 0.542 181 P HA 0.278 nan 4.420 nan 0.000 0.272 181 P C 1.058 178.347 177.300 -0.019 0.000 1.240 181 P CA -0.289 62.800 63.100 -0.019 0.000 0.791 181 P CB 0.773 32.462 31.700 -0.018 0.000 0.978 182 L N 2.171 123.388 121.223 -0.009 0.000 2.265 182 L HA -0.162 4.176 4.340 -0.002 0.000 0.215 182 L C 2.387 179.247 176.870 -0.016 0.000 1.117 182 L CA 2.080 56.917 54.840 -0.006 0.000 0.782 182 L CB -1.330 40.733 42.059 0.006 0.000 0.914 182 L HN 0.423 nan 8.230 nan 0.000 0.441 183 S N -1.837 113.851 115.700 -0.019 0.000 2.547 183 S HA -0.064 4.404 4.470 -0.002 0.000 0.235 183 S C 1.481 176.054 174.600 -0.045 0.000 0.980 183 S CA 0.833 59.017 58.200 -0.026 0.000 0.941 183 S CB -0.557 62.629 63.200 -0.023 0.000 0.763 183 S HN 0.494 nan 8.310 nan 0.000 0.532 184 N N 1.032 119.701 118.700 -0.051 0.000 2.280 184 N HA 0.269 5.008 4.740 -0.002 0.000 0.192 184 N C 1.070 176.523 175.510 -0.095 0.000 1.109 184 N CA 0.257 53.263 53.050 -0.073 0.000 0.855 184 N CB -0.002 38.443 38.487 -0.071 0.000 0.974 184 N HN 0.335 nan 8.380 nan 0.000 0.482 185 S N 0.707 116.360 115.700 -0.078 0.000 2.400 185 S HA -0.149 4.319 4.470 -0.002 0.000 0.232 185 S C 1.915 176.418 174.600 -0.162 0.000 1.025 185 S CA 0.895 59.033 58.200 -0.102 0.000 0.993 185 S CB 0.095 63.269 63.200 -0.045 0.000 0.808 185 S HN 0.419 nan 8.310 nan 0.000 0.478 186 R N 0.889 121.299 120.500 -0.151 0.000 2.096 186 R HA -0.023 4.315 4.340 -0.002 0.000 0.235 186 R C 2.046 178.126 176.300 -0.367 0.000 1.127 186 R CA 1.141 57.082 56.100 -0.265 0.000 0.968 186 R CB -0.332 29.819 30.300 -0.249 0.000 0.861 186 R HN 0.363 nan 8.270 nan 0.000 0.440 187 L N 0.012 121.085 121.223 -0.250 0.000 2.083 187 L HA -0.147 4.191 4.340 -0.002 0.000 0.209 187 L C 2.346 179.091 176.870 -0.209 0.000 1.083 187 L CA 0.853 55.562 54.840 -0.220 0.000 0.752 187 L CB -0.282 41.689 42.059 -0.148 0.000 0.899 187 L HN 0.089 nan 8.230 nan 0.000 0.433 188 V N -0.310 119.473 119.914 -0.218 0.000 2.323 188 V HA -0.222 3.897 4.120 -0.002 0.000 0.244 188 V C 2.288 178.172 176.094 -0.351 0.000 1.041 188 V CA 1.640 63.800 62.300 -0.234 0.000 1.025 188 V CB -0.467 31.214 31.823 -0.238 0.000 0.656 188 V HN 0.427 nan 8.190 nan 0.000 0.451 189 E N 0.387 120.315 120.200 -0.453 0.000 2.153 189 E HA -0.169 4.180 4.350 -0.002 0.000 0.194 189 E C 2.291 178.811 176.600 -0.132 0.000 0.988 189 E CA 1.452 57.642 56.400 -0.351 0.000 0.811 189 E CB -0.209 29.421 29.700 -0.118 0.000 0.746 189 E HN 0.479 nan 8.360 nan 0.000 0.466 190 S N 0.805 116.346 115.700 -0.265 0.000 2.474 190 S HA -0.046 4.423 4.470 -0.002 0.000 0.235 190 S C 1.824 176.359 174.600 -0.109 0.000 0.997 190 S CA 0.433 58.493 58.200 -0.235 0.000 0.949 190 S CB -0.072 62.880 63.200 -0.415 0.000 0.766 190 S HN 0.215 nan 8.310 nan 0.000 0.517 191 L N 0.973 122.131 121.223 -0.108 0.000 2.131 191 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 191 L C 2.571 179.396 176.870 -0.075 0.000 1.092 191 L CA 1.069 55.866 54.840 -0.072 0.000 0.759 191 L CB -1.072 40.956 42.059 -0.051 0.000 0.903 191 L HN 0.303 nan 8.230 nan 0.000 0.435 192 T N 0.128 114.640 114.554 -0.069 0.000 2.701 192 T HA -0.070 4.279 4.350 -0.002 0.000 0.263 192 T C -0.552 174.083 174.700 -0.108 0.000 1.040 192 T CA 1.324 63.368 62.100 -0.092 0.000 1.147 192 T CB -1.080 67.749 68.868 -0.066 0.000 0.865 192 T HN 0.275 nan 8.240 nan 0.000 0.426 193 P HA 0.005 nan 4.420 nan 0.000 0.220 193 P C 1.693 178.994 177.300 0.003 0.000 1.148 193 P CA 0.638 63.735 63.100 -0.006 0.000 0.803 193 P CB -0.158 31.616 31.700 0.123 0.000 0.782 194 L N -0.199 121.021 121.223 -0.006 0.000 2.017 194 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 194 L C 2.429 179.285 176.870 -0.023 0.000 1.073 194 L CA 1.674 56.517 54.840 0.005 0.000 0.745 194 L CB -1.329 40.721 42.059 -0.015 0.000 0.894 194 L HN -0.200 nan 8.230 nan 0.000 0.432 195 I N -0.924 119.596 120.570 -0.083 0.000 2.226 195 I HA -0.333 3.835 4.170 -0.002 0.000 0.245 195 I C 2.384 178.411 176.117 -0.150 0.000 1.100 195 I CA 1.375 62.605 61.300 -0.116 0.000 1.374 195 I CB -0.326 37.576 38.000 -0.164 0.000 1.057 195 I HN 0.274 nan 8.210 nan 0.000 0.413 196 L N 0.337 121.399 121.223 -0.269 0.000 2.083 196 L HA -0.224 4.114 4.340 -0.002 0.000 0.209 196 L C 2.272 179.011 176.870 -0.218 0.000 1.083 196 L CA 1.138 55.673 54.840 -0.508 0.000 0.752 196 L CB -0.755 40.552 42.059 -1.253 0.000 0.899 196 L HN 0.347 nan 8.230 nan 0.000 0.433 197 N N 0.067 118.801 118.700 0.056 0.000 2.142 197 N HA -0.119 4.620 4.740 -0.002 0.000 0.186 197 N C 1.848 177.532 175.510 0.291 0.000 1.023 197 N CA 1.136 54.391 53.050 0.342 0.000 0.852 197 N CB -0.019 38.713 38.487 0.409 0.000 0.998 197 N HN 0.203 nan 8.380 nan 0.000 0.424 198 I N 1.412 122.068 120.570 0.143 0.000 2.226 198 I HA -0.190 3.979 4.170 -0.002 0.000 0.245 198 I C 2.179 178.339 176.117 0.072 0.000 1.100 198 I CA 0.980 62.347 61.300 0.111 0.000 1.374 198 I CB -0.775 37.245 38.000 0.034 0.000 1.057 198 I HN 0.154 nan 8.210 nan 0.000 0.413 199 M N -0.359 119.245 119.600 0.006 0.000 2.117 199 M HA -0.211 4.267 4.480 -0.002 0.000 0.262 199 M C 2.465 178.752 176.300 -0.022 0.000 1.065 199 M CA 1.651 56.939 55.300 -0.020 0.000 1.114 199 M CB -0.479 32.079 32.600 -0.069 0.000 1.361 199 M HN 0.108 nan 8.290 nan 0.000 0.408 200 R N 0.417 120.888 120.500 -0.049 0.000 2.070 200 R HA -0.125 4.214 4.340 -0.002 0.000 0.233 200 R C 1.660 177.781 176.300 -0.298 0.000 1.137 200 R CA 1.785 57.765 56.100 -0.199 0.000 0.945 200 R CB -0.256 29.854 30.300 -0.317 0.000 0.845 200 R HN 0.277 nan 8.270 nan 0.000 0.430 201 F N 0.237 120.228 119.950 0.068 0.000 2.780 201 F HA 0.127 4.653 4.527 -0.002 0.000 0.299 201 F C 1.258 177.075 175.800 0.029 0.000 1.146 201 F CA 0.333 58.359 58.000 0.044 0.000 1.428 201 F CB 0.291 39.315 39.000 0.040 0.000 1.115 201 F HN 0.106 nan 8.300 nan 0.000 0.583 202 N N -0.412 118.369 118.700 0.135 0.000 2.170 202 N HA 0.109 4.848 4.740 -0.002 0.000 0.222 202 N C 1.115 176.654 175.510 0.049 0.000 1.218 202 N CA 0.719 53.822 53.050 0.089 0.000 0.889 202 N CB 0.970 39.503 38.487 0.077 0.000 1.083 202 N HN 0.184 nan 8.380 nan 0.000 0.520 203 G N 2.111 110.928 108.800 0.028 0.000 2.338 203 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.296 203 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.296 203 G C -0.016 174.893 174.900 0.015 0.000 1.040 203 G CA 0.528 45.635 45.100 0.013 0.000 1.004 203 G HN 0.218 nan 8.290 nan 0.000 0.509 204 M N -0.327 119.281 119.600 0.013 0.000 2.598 204 M HA 0.601 5.079 4.480 -0.002 0.000 0.317 204 M C 1.277 177.581 176.300 0.006 0.000 1.201 204 M CA -0.043 55.266 55.300 0.014 0.000 0.971 204 M CB 1.730 34.341 32.600 0.018 0.000 1.657 204 M HN 0.236 nan 8.290 nan 0.000 0.470 205 G N 0.320 109.129 108.800 0.015 0.000 2.489 205 G HA2 0.236 4.195 3.960 -0.002 0.000 0.271 205 G HA3 0.236 4.195 3.960 -0.002 0.000 0.271 205 G C -0.672 174.230 174.900 0.003 0.000 1.427 205 G CA -0.595 44.514 45.100 0.014 0.000 1.057 205 G HN 0.733 nan 8.290 nan 0.000 0.532 206 E N -0.586 119.618 120.200 0.006 0.000 2.465 206 E HA 0.232 4.580 4.350 -0.002 0.000 0.260 206 E C -0.427 176.170 176.600 -0.005 0.000 0.980 206 E CA 0.498 56.884 56.400 -0.023 0.000 0.927 206 E CB 0.552 30.246 29.700 -0.011 0.000 0.934 206 E HN 0.146 nan 8.360 nan 0.000 0.459 207 L N 1.582 122.748 121.223 -0.096 0.000 2.371 207 L HA 0.646 4.984 4.340 -0.002 0.000 0.262 207 L C 0.473 177.133 176.870 -0.351 0.000 1.006 207 L CA -0.869 53.912 54.840 -0.098 0.000 0.818 207 L CB 2.102 44.121 42.059 -0.067 0.000 1.354 207 L HN 0.598 nan 8.230 nan 0.000 0.415 208 G N 0.589 109.119 108.800 -0.450 0.000 3.016 208 G HA2 0.813 4.772 3.960 -0.002 0.000 0.270 208 G HA3 0.813 4.772 3.960 -0.002 0.000 0.270 208 G C -1.264 173.432 174.900 -0.339 0.000 1.352 208 G CA -0.490 44.060 45.100 -0.917 0.000 1.060 208 G HN 0.486 nan 8.290 nan 0.000 0.538 209 I N -3.132 117.283 120.570 -0.258 0.000 2.934 209 I HA 0.889 5.058 4.170 -0.002 0.000 0.306 209 I C -0.847 175.188 176.117 -0.136 0.000 1.110 209 I CA -1.828 59.355 61.300 -0.195 0.000 1.019 209 I CB 2.428 40.235 38.000 -0.321 0.000 1.227 209 I HN 0.463 nan 8.210 nan 0.000 0.434 210 K N 2.604 122.855 120.400 -0.249 0.000 2.468 210 K HA 0.698 5.017 4.320 -0.002 0.000 0.252 210 K C -2.126 174.242 176.600 -0.387 0.000 0.932 210 K CA -0.359 55.834 56.287 -0.158 0.000 0.794 210 K CB 1.270 33.776 32.500 0.009 0.000 1.241 210 K HN 0.524 nan 8.250 nan 0.000 0.428 211 F N 5.598 125.576 119.950 0.048 0.000 2.415 211 F HA 0.560 5.086 4.527 -0.002 0.000 0.348 211 F C 0.098 175.916 175.800 0.030 0.000 1.119 211 F CA -0.553 57.465 58.000 0.029 0.000 1.069 211 F CB 0.973 39.985 39.000 0.020 0.000 1.124 211 F HN 0.398 nan 8.300 nan 0.000 0.472 212 L N 0.000 121.306 121.223 0.139 0.000 2.949 212 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 212 L CA 0.000 54.894 54.840 0.091 0.000 0.813 212 L CB 0.000 42.090 42.059 0.052 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502