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 2wuq_1_B DATA FIRST_RESID 1 DATA SEQUENCE VLNSESLLRE LRDALHEGGL TGSFLVRDLY TGEELGIDPD TELPTASLVK DATA SEQUENCE LPLALATLER IRLGEVDGAQ QIEVAPGRIT TPGPTGLSRF RHPARVAVDD DATA SEQUENCE LLYLSTSVSD GTASDALFEI TPPAQVEQMV REWGFRDLTV RHSMRELXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX GTSGRGHRVP QLDVARANTG TARAFVDLLE DATA SEQUENCE ALWAPVLTGP XXXXXXXALP PEPAARLREL MAANLLRHRL APDFASDAAT DATA SEQUENCE WSSKTGTLLN LRHEVGVVEH ADGQVFAVAV LTESQVPADS QPGAEALMAQ DATA SEQUENCE VARRLRDRLR EWH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.833 31.823 0.016 0.000 1.184 2 L N 3.967 125.193 121.223 0.006 0.000 2.426 2 L HA 0.380 4.720 4.340 0.000 0.000 0.271 2 L C 0.770 177.650 176.870 0.017 0.000 1.169 2 L CA 0.334 55.178 54.840 0.005 0.000 0.836 2 L CB 0.656 42.711 42.059 -0.006 0.000 1.112 2 L HN 1.040 nan 8.230 nan 0.000 0.465 3 N N 0.409 119.120 118.700 0.018 0.000 2.354 3 N HA 0.054 4.794 4.740 0.000 0.000 0.246 3 N C 0.719 176.237 175.510 0.012 0.000 1.285 3 N CA -0.012 53.055 53.050 0.027 0.000 0.925 3 N CB 0.290 38.794 38.487 0.029 0.000 1.174 3 N HN 0.447 nan 8.380 nan 0.000 0.478 4 S N -0.606 115.101 115.700 0.011 0.000 2.402 4 S HA -0.089 4.381 4.470 0.000 0.000 0.229 4 S C 1.363 175.946 174.600 -0.029 0.000 1.021 4 S CA 0.535 58.724 58.200 -0.020 0.000 0.974 4 S CB -0.340 62.831 63.200 -0.049 0.000 0.800 4 S HN 0.549 nan 8.310 nan 0.000 0.484 5 E N 1.145 121.334 120.200 -0.019 0.000 2.051 5 E HA -0.054 4.296 4.350 0.000 0.000 0.192 5 E C 2.265 178.852 176.600 -0.022 0.000 0.991 5 E CA 0.883 57.271 56.400 -0.020 0.000 0.799 5 E CB -0.357 29.336 29.700 -0.011 0.000 0.748 5 E HN 0.348 nan 8.360 nan 0.000 0.449 6 S N 1.203 116.894 115.700 -0.016 0.000 2.382 6 S HA -0.135 4.335 4.470 0.000 0.000 0.228 6 S C 1.944 176.529 174.600 -0.026 0.000 1.027 6 S CA 0.665 58.854 58.200 -0.017 0.000 0.991 6 S CB -0.212 62.982 63.200 -0.010 0.000 0.823 6 S HN 0.134 nan 8.310 nan 0.000 0.469 7 L N 1.931 123.138 121.223 -0.028 0.000 2.017 7 L HA 0.000 4.340 4.340 0.000 0.000 0.208 7 L C 1.913 178.751 176.870 -0.053 0.000 1.073 7 L CA 1.672 56.489 54.840 -0.039 0.000 0.745 7 L CB -0.714 41.323 42.059 -0.037 0.000 0.894 7 L HN 0.267 nan 8.230 nan 0.000 0.432 8 L N -0.853 120.337 121.223 -0.054 0.000 2.083 8 L HA -0.182 4.158 4.340 0.000 0.000 0.209 8 L C 2.772 179.605 176.870 -0.063 0.000 1.083 8 L CA 0.794 55.595 54.840 -0.065 0.000 0.752 8 L CB -0.642 41.384 42.059 -0.055 0.000 0.899 8 L HN 0.227 nan 8.230 nan 0.000 0.433 9 R N 0.123 120.594 120.500 -0.048 0.000 2.075 9 R HA -0.131 4.209 4.340 0.000 0.000 0.232 9 R C 2.086 178.359 176.300 -0.045 0.000 1.126 9 R CA 1.107 57.181 56.100 -0.043 0.000 0.963 9 R CB -0.577 29.703 30.300 -0.034 0.000 0.858 9 R HN 0.452 nan 8.270 nan 0.000 0.435 10 E N 0.447 120.621 120.200 -0.044 0.000 2.085 10 E HA -0.152 4.198 4.350 0.000 0.000 0.194 10 E C 2.086 178.651 176.600 -0.057 0.000 0.994 10 E CA 1.076 57.450 56.400 -0.043 0.000 0.801 10 E CB -0.061 29.614 29.700 -0.040 0.000 0.743 10 E HN 0.224 nan 8.360 nan 0.000 0.453 11 L N 0.053 121.226 121.223 -0.083 0.000 2.027 11 L HA -0.176 4.164 4.340 0.000 0.000 0.206 11 L C 2.646 179.439 176.870 -0.129 0.000 1.074 11 L CA 1.125 55.890 54.840 -0.126 0.000 0.745 11 L CB -0.371 41.583 42.059 -0.176 0.000 0.898 11 L HN 0.041 nan 8.230 nan 0.000 0.433 12 R N -0.054 120.385 120.500 -0.102 0.000 2.096 12 R HA -0.159 4.181 4.340 0.000 0.000 0.235 12 R C 1.930 178.222 176.300 -0.013 0.000 1.127 12 R CA 1.506 57.566 56.100 -0.066 0.000 0.968 12 R CB -0.360 29.909 30.300 -0.052 0.000 0.861 12 R HN 0.345 nan 8.270 nan 0.000 0.440 13 D N 0.504 120.894 120.400 -0.017 0.000 2.097 13 D HA -0.120 4.520 4.640 0.000 0.000 0.195 13 D C 1.824 178.152 176.300 0.047 0.000 0.989 13 D CA 1.560 55.571 54.000 0.018 0.000 0.827 13 D CB -0.279 40.519 40.800 -0.004 0.000 0.966 13 D HN 0.232 nan 8.370 nan 0.000 0.456 14 A N 0.568 123.389 122.820 0.001 0.000 1.902 14 A HA -0.134 4.186 4.320 0.000 0.000 0.217 14 A C 2.400 179.986 177.584 0.003 0.000 1.181 14 A CA 0.978 53.011 52.037 -0.006 0.000 0.623 14 A CB -0.794 18.184 19.000 -0.036 0.000 0.818 14 A HN 0.216 nan 8.150 nan 0.000 0.443 15 L N -1.634 119.584 121.223 -0.008 0.000 2.046 15 L HA -0.216 4.124 4.340 0.000 0.000 0.208 15 L C 2.660 179.564 176.870 0.056 0.000 1.077 15 L CA 1.881 56.730 54.840 0.015 0.000 0.747 15 L CB -0.708 41.343 42.059 -0.012 0.000 0.896 15 L HN 0.676 nan 8.230 nan 0.000 0.432 16 H N 0.135 119.201 119.070 -0.006 0.000 2.321 16 H HA -0.234 4.322 4.556 -0.000 0.000 0.300 16 H C 2.225 177.557 175.328 0.006 0.000 1.087 16 H CA 2.111 58.162 56.048 0.005 0.000 1.319 16 H CB 0.072 29.834 29.762 -0.001 0.000 1.379 16 H HN 0.289 nan 8.280 nan 0.000 0.501 17 E N -0.525 119.679 120.200 0.007 0.000 2.130 17 E HA -0.135 4.215 4.350 0.000 0.000 0.196 17 E C 1.910 178.467 176.600 -0.072 0.000 0.998 17 E CA 1.152 57.529 56.400 -0.038 0.000 0.806 17 E CB -0.453 29.260 29.700 0.022 0.000 0.738 17 E HN 0.659 nan 8.360 nan 0.000 0.459 18 G N -1.031 107.743 108.800 -0.043 0.000 3.141 18 G HA2 0.190 4.150 3.960 0.000 0.000 0.218 18 G HA3 0.190 4.150 3.960 0.000 0.000 0.218 18 G C 0.897 175.777 174.900 -0.033 0.000 1.170 18 G CA 0.217 45.301 45.100 -0.027 0.000 0.769 18 G HN 0.477 nan 8.290 nan 0.000 0.546 19 G N -0.416 108.338 108.800 -0.078 0.000 2.147 19 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 19 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 19 G C 0.155 175.049 174.900 -0.010 0.000 1.005 19 G CA 0.254 45.312 45.100 -0.070 0.000 0.713 19 G HN 0.490 nan 8.290 nan 0.000 0.515 20 L N 0.988 122.224 121.223 0.023 0.000 2.329 20 L HA 0.761 5.101 4.340 0.000 0.000 0.279 20 L C 0.857 177.792 176.870 0.109 0.000 1.014 20 L CA -0.287 54.601 54.840 0.080 0.000 0.814 20 L CB 2.063 44.196 42.059 0.122 0.000 1.257 20 L HN 0.375 nan 8.230 nan 0.000 0.424 21 T N -0.803 113.826 114.554 0.124 0.000 2.926 21 T HA 0.962 5.312 4.350 0.000 0.000 0.289 21 T C -0.044 174.763 174.700 0.178 0.000 1.054 21 T CA -0.082 62.104 62.100 0.144 0.000 1.015 21 T CB 2.549 71.485 68.868 0.113 0.000 1.167 21 T HN 0.907 nan 8.240 nan 0.000 0.526 22 G N -0.028 108.885 108.800 0.189 0.000 2.491 22 G HA2 0.427 4.387 3.960 0.000 0.000 0.183 22 G HA3 0.427 4.387 3.960 0.000 0.000 0.183 22 G C -1.124 173.879 174.900 0.172 0.000 1.221 22 G CA -0.067 45.124 45.100 0.151 0.000 0.996 22 G HN 1.305 nan 8.290 nan 0.000 0.474 23 S N -0.486 115.262 115.700 0.081 0.000 2.720 23 S HA 0.765 5.235 4.470 0.000 0.000 0.278 23 S C -1.770 172.799 174.600 -0.052 0.000 1.172 23 S CA -0.554 57.688 58.200 0.070 0.000 1.019 23 S CB 0.357 63.548 63.200 -0.015 0.000 1.049 23 S HN 0.643 nan 8.310 nan 0.000 0.483 24 F N 3.751 123.706 119.950 0.008 0.000 2.565 24 F HA 0.812 5.339 4.527 0.000 0.000 0.313 24 F C -0.549 175.258 175.800 0.012 0.000 1.091 24 F CA -0.898 57.108 58.000 0.009 0.000 0.915 24 F CB 2.123 41.130 39.000 0.013 0.000 1.208 24 F HN 0.460 nan 8.300 nan 0.000 0.453 25 L N 3.617 124.939 121.223 0.164 0.000 2.565 25 L HA 0.754 5.094 4.340 0.000 0.000 0.261 25 L C -1.899 175.031 176.870 0.101 0.000 0.932 25 L CA -0.449 54.461 54.840 0.116 0.000 0.878 25 L CB 2.063 44.168 42.059 0.078 0.000 1.333 25 L HN 0.344 nan 8.230 nan 0.000 0.409 26 V N 4.899 124.874 119.914 0.101 0.000 2.540 26 V HA 0.698 4.818 4.120 0.000 0.000 0.302 26 V C -0.480 175.695 176.094 0.135 0.000 1.035 26 V CA -0.609 61.761 62.300 0.115 0.000 0.873 26 V CB 1.975 33.861 31.823 0.105 0.000 0.992 26 V HN 0.797 nan 8.190 nan 0.000 0.428 27 R N 2.385 122.992 120.500 0.178 0.000 2.575 27 R HA 0.342 4.682 4.340 0.000 0.000 0.293 27 R C -1.199 175.240 176.300 0.231 0.000 0.983 27 R CA -0.649 55.551 56.100 0.167 0.000 0.887 27 R CB 1.693 32.038 30.300 0.075 0.000 1.184 27 R HN 0.817 nan 8.270 nan 0.000 0.445 28 D N 5.378 125.903 120.400 0.208 0.000 2.346 28 D HA 0.016 4.656 4.640 0.000 0.000 0.260 28 D C 1.110 177.354 176.300 -0.094 0.000 1.252 28 D CA 0.054 54.007 54.000 -0.080 0.000 0.895 28 D CB 0.947 41.760 40.800 0.022 0.000 1.097 28 D HN 0.599 nan 8.370 nan 0.000 0.489 29 L N 3.724 124.826 121.223 -0.201 0.000 2.362 29 L HA -0.173 4.167 4.340 0.000 0.000 0.219 29 L C 1.360 178.062 176.870 -0.280 0.000 1.134 29 L CA 0.570 55.279 54.840 -0.219 0.000 0.807 29 L CB -0.284 41.602 42.059 -0.288 0.000 0.927 29 L HN 0.500 nan 8.230 nan 0.000 0.447 30 Y N 0.141 120.386 120.300 -0.091 0.000 2.201 30 Y HA -0.158 4.392 4.550 -0.000 0.000 0.292 30 Y C 3.055 178.947 175.900 -0.014 0.000 1.119 30 Y CA 1.716 59.788 58.100 -0.047 0.000 1.127 30 Y CB -0.553 37.868 38.460 -0.066 0.000 1.019 30 Y HN 0.198 nan 8.280 nan 0.000 0.514 31 T N -4.262 110.383 114.554 0.151 0.000 3.054 31 T HA 0.283 4.633 4.350 0.000 0.000 0.259 31 T C 1.888 176.649 174.700 0.102 0.000 1.092 31 T CA 0.730 62.907 62.100 0.129 0.000 1.121 31 T CB -0.195 68.761 68.868 0.146 0.000 0.912 31 T HN 0.491 nan 8.240 nan 0.000 0.489 32 G N 1.189 110.031 108.800 0.070 0.000 2.179 32 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 32 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 32 G C -0.072 174.867 174.900 0.065 0.000 0.977 32 G CA 0.089 45.222 45.100 0.055 0.000 0.641 32 G HN 0.595 nan 8.290 nan 0.000 0.533 33 E N 1.554 121.808 120.200 0.090 0.000 2.413 33 E HA 0.398 4.748 4.350 0.000 0.000 0.263 33 E C 0.806 177.428 176.600 0.036 0.000 1.015 33 E CA 0.913 57.348 56.400 0.058 0.000 0.916 33 E CB 0.712 30.468 29.700 0.093 0.000 0.947 33 E HN 0.882 nan 8.360 nan 0.000 0.440 34 E N 1.130 121.316 120.200 -0.024 0.000 2.433 34 E HA 0.626 4.976 4.350 0.000 0.000 0.278 34 E C -1.381 175.186 176.600 -0.055 0.000 0.976 34 E CA -0.964 55.435 56.400 -0.001 0.000 0.793 34 E CB 1.339 31.055 29.700 0.026 0.000 1.311 34 E HN 0.107 nan 8.360 nan 0.000 0.460 35 L N 0.749 121.959 121.223 -0.022 0.000 2.470 35 L HA 0.777 5.117 4.340 0.000 0.000 0.268 35 L C -0.722 176.155 176.870 0.011 0.000 0.964 35 L CA 0.139 54.955 54.840 -0.039 0.000 0.839 35 L CB 2.012 44.031 42.059 -0.066 0.000 1.276 35 L HN 0.860 nan 8.230 nan 0.000 0.403 36 G N 3.843 112.651 108.800 0.014 0.000 2.695 36 G HA2 0.723 4.683 3.960 0.000 0.000 0.290 36 G HA3 0.723 4.683 3.960 0.000 0.000 0.290 36 G C -1.777 173.151 174.900 0.046 0.000 1.410 36 G CA -0.494 44.641 45.100 0.059 0.000 0.844 36 G HN 0.426 nan 8.290 nan 0.000 0.478 37 I N 0.995 121.625 120.570 0.100 0.000 2.439 37 I HA 0.266 4.436 4.170 0.000 0.000 0.285 37 I C -0.742 175.455 176.117 0.133 0.000 1.021 37 I CA -0.561 60.784 61.300 0.075 0.000 1.091 37 I CB 2.003 40.000 38.000 -0.005 0.000 1.242 37 I HN 0.439 nan 8.210 nan 0.000 0.439 38 D N 5.783 126.233 120.400 0.083 0.000 2.686 38 D HA -0.152 4.488 4.640 0.000 0.000 0.235 38 D C -1.646 174.704 176.300 0.083 0.000 1.160 38 D CA 0.325 54.373 54.000 0.080 0.000 0.645 38 D CB -0.587 40.268 40.800 0.092 0.000 1.039 38 D HN 0.416 nan 8.370 nan 0.000 0.423 39 P HA -0.073 nan 4.420 nan 0.000 0.237 39 P C 0.404 177.731 177.300 0.046 0.000 1.178 39 P CA 0.777 63.916 63.100 0.066 0.000 0.766 39 P CB 0.499 32.235 31.700 0.060 0.000 0.876 40 D N -0.961 119.463 120.400 0.040 0.000 2.462 40 D HA 0.075 4.715 4.640 0.000 0.000 0.221 40 D C 0.049 176.367 176.300 0.030 0.000 1.173 40 D CA 0.222 54.240 54.000 0.030 0.000 0.831 40 D CB 0.353 41.168 40.800 0.026 0.000 1.001 40 D HN 0.042 nan 8.370 nan 0.000 0.499 41 T N 1.261 115.837 114.554 0.035 0.000 2.780 41 T HA 0.101 4.451 4.350 0.000 0.000 0.294 41 T C 0.230 174.948 174.700 0.029 0.000 0.949 41 T CA -0.213 61.908 62.100 0.036 0.000 1.074 41 T CB 1.895 70.791 68.868 0.046 0.000 0.910 41 T HN 0.032 nan 8.240 nan 0.000 0.501 42 E N 3.605 123.824 120.200 0.031 0.000 2.229 42 E HA 0.411 4.761 4.350 0.000 0.000 0.283 42 E C -1.150 175.472 176.600 0.037 0.000 1.030 42 E CA -0.543 55.876 56.400 0.031 0.000 0.836 42 E CB 0.414 30.133 29.700 0.031 0.000 1.068 42 E HN 0.341 nan 8.360 nan 0.000 0.401 43 L N 5.628 126.870 121.223 0.031 0.000 2.333 43 L HA 0.490 4.830 4.340 0.000 0.000 0.263 43 L C -2.386 174.531 176.870 0.079 0.000 1.014 43 L CA -2.337 52.530 54.840 0.046 0.000 0.820 43 L CB 1.992 44.059 42.059 0.013 0.000 1.352 43 L HN 0.562 nan 8.230 nan 0.000 0.421 44 P HA 0.120 nan 4.420 nan 0.000 0.268 44 P C 0.201 177.640 177.300 0.232 0.000 1.204 44 P CA -0.155 63.030 63.100 0.142 0.000 0.768 44 P CB 0.488 32.252 31.700 0.108 0.000 0.842 45 T N 0.123 114.799 114.554 0.204 0.000 3.044 45 T HA 0.385 4.735 4.350 0.000 0.000 0.250 45 T C 1.103 175.935 174.700 0.220 0.000 1.081 45 T CA 0.390 62.632 62.100 0.236 0.000 1.040 45 T CB -0.464 68.554 68.868 0.249 0.000 0.962 45 T HN 0.522 nan 8.240 nan 0.000 0.506 46 A N 1.979 124.887 122.820 0.145 0.000 5.395 46 A HA -0.308 4.012 4.320 0.000 0.000 0.324 46 A C 1.902 179.526 177.584 0.067 0.000 1.813 46 A CA 1.717 53.799 52.037 0.075 0.000 0.714 46 A CB -1.957 17.030 19.000 -0.022 0.000 1.374 46 A HN 0.559 nan 8.150 nan 0.000 0.390 47 S N 0.003 115.718 115.700 0.025 0.000 2.507 47 S HA 0.071 4.541 4.470 0.000 0.000 0.235 47 S C 1.622 176.224 174.600 0.004 0.000 0.988 47 S CA 1.296 59.505 58.200 0.015 0.000 0.944 47 S CB -0.565 62.627 63.200 -0.013 0.000 0.762 47 S HN 0.498 nan 8.310 nan 0.000 0.526 48 L N 0.467 121.686 121.223 -0.006 0.000 2.265 48 L HA -0.030 4.310 4.340 0.000 0.000 0.215 48 L C 2.271 179.200 176.870 0.100 0.000 1.117 48 L CA 0.513 55.311 54.840 -0.071 0.000 0.782 48 L CB -0.634 41.196 42.059 -0.381 0.000 0.914 48 L HN 0.224 nan 8.230 nan 0.000 0.441 49 V N 0.327 120.323 119.914 0.136 0.000 2.688 49 V HA -0.279 3.841 4.120 0.000 0.000 0.256 49 V C 2.338 178.497 176.094 0.109 0.000 1.084 49 V CA 1.737 64.132 62.300 0.159 0.000 1.103 49 V CB -0.336 31.570 31.823 0.138 0.000 0.688 49 V HN 0.462 nan 8.190 nan 0.000 0.480 50 K N -0.523 119.905 120.400 0.046 0.000 2.280 50 K HA -0.090 4.230 4.320 0.000 0.000 0.202 50 K C 1.893 178.469 176.600 -0.040 0.000 1.047 50 K CA 1.268 57.534 56.287 -0.036 0.000 0.942 50 K CB -0.165 32.303 32.500 -0.053 0.000 0.739 50 K HN 0.448 nan 8.250 nan 0.000 0.457 51 L N 1.000 122.230 121.223 0.013 0.000 1.988 51 L HA -0.114 4.226 4.340 0.000 0.000 0.207 51 L C -0.721 176.148 176.870 -0.001 0.000 1.071 51 L CA 1.229 56.076 54.840 0.011 0.000 0.744 51 L CB -1.384 40.714 42.059 0.065 0.000 0.893 51 L HN 0.119 nan 8.230 nan 0.000 0.433 52 P HA -0.189 nan 4.420 nan 0.000 0.218 52 P C 1.804 179.122 177.300 0.030 0.000 1.149 52 P CA 1.147 64.259 63.100 0.020 0.000 0.817 52 P CB -0.010 31.707 31.700 0.029 0.000 0.785 53 L N 0.451 121.659 121.223 -0.027 0.000 2.012 53 L HA -0.095 4.245 4.340 0.000 0.000 0.210 53 L C 2.456 179.252 176.870 -0.123 0.000 1.073 53 L CA 2.201 56.947 54.840 -0.156 0.000 0.748 53 L CB -1.630 40.160 42.059 -0.448 0.000 0.891 53 L HN -0.077 nan 8.230 nan 0.000 0.431 54 A N -0.598 122.163 122.820 -0.099 0.000 1.877 54 A HA -0.199 4.121 4.320 0.000 0.000 0.216 54 A C 2.261 179.829 177.584 -0.026 0.000 1.186 54 A CA 1.933 53.927 52.037 -0.072 0.000 0.620 54 A CB -1.096 17.863 19.000 -0.068 0.000 0.822 54 A HN 0.507 nan 8.150 nan 0.000 0.443 55 L N -0.167 121.051 121.223 -0.008 0.000 2.017 55 L HA -0.075 4.264 4.340 0.000 0.000 0.208 55 L C 2.666 179.640 176.870 0.173 0.000 1.073 55 L CA 2.284 57.137 54.840 0.022 0.000 0.745 55 L CB -0.873 41.157 42.059 -0.048 0.000 0.894 55 L HN 0.350 nan 8.230 nan 0.000 0.432 56 A N -1.492 121.452 122.820 0.207 0.000 1.883 56 A HA -0.220 4.100 4.320 0.000 0.000 0.217 56 A C 2.262 179.915 177.584 0.115 0.000 1.186 56 A CA 2.424 54.591 52.037 0.216 0.000 0.624 56 A CB -1.294 17.783 19.000 0.129 0.000 0.822 56 A HN 0.529 nan 8.150 nan 0.000 0.444 57 T N 0.516 115.095 114.554 0.042 0.000 2.708 57 T HA -0.105 4.245 4.350 0.000 0.000 0.266 57 T C 1.804 176.521 174.700 0.029 0.000 1.037 57 T CA 1.541 63.646 62.100 0.008 0.000 1.146 57 T CB -0.408 68.435 68.868 -0.041 0.000 0.865 57 T HN 0.357 nan 8.240 nan 0.000 0.435 58 L N 0.629 121.874 121.223 0.036 0.000 2.131 58 L HA -0.083 4.257 4.340 0.000 0.000 0.210 58 L C 2.767 179.677 176.870 0.066 0.000 1.092 58 L CA 1.219 56.077 54.840 0.031 0.000 0.759 58 L CB -0.407 41.654 42.059 0.003 0.000 0.903 58 L HN 0.242 nan 8.230 nan 0.000 0.435 59 E N 0.564 120.846 120.200 0.138 0.000 2.107 59 E HA -0.175 4.175 4.350 0.000 0.000 0.191 59 E C 2.251 178.914 176.600 0.105 0.000 0.982 59 E CA 1.194 57.707 56.400 0.189 0.000 0.809 59 E CB 0.039 29.991 29.700 0.419 0.000 0.756 59 E HN 0.229 nan 8.360 nan 0.000 0.459 60 R N -0.020 120.524 120.500 0.074 0.000 2.115 60 R HA -0.022 4.318 4.340 0.000 0.000 0.230 60 R C 2.438 178.753 176.300 0.026 0.000 1.111 60 R CA 1.405 57.526 56.100 0.035 0.000 0.976 60 R CB -0.352 29.960 30.300 0.021 0.000 0.870 60 R HN 0.314 nan 8.270 nan 0.000 0.445 61 I N 0.289 120.875 120.570 0.027 0.000 2.142 61 I HA -0.291 3.879 4.170 0.000 0.000 0.240 61 I C 2.785 178.913 176.117 0.018 0.000 1.078 61 I CA 1.174 62.483 61.300 0.016 0.000 1.343 61 I CB -0.339 37.667 38.000 0.010 0.000 1.046 61 I HN 0.147 nan 8.210 nan 0.000 0.405 62 R N 1.374 121.890 120.500 0.028 0.000 2.103 62 R HA -0.199 4.141 4.340 0.000 0.000 0.242 62 R C 2.238 178.553 176.300 0.025 0.000 1.142 62 R CA 1.631 57.747 56.100 0.028 0.000 0.960 62 R CB -0.306 30.020 30.300 0.043 0.000 0.858 62 R HN 0.345 nan 8.270 nan 0.000 0.439 63 L N -0.474 120.767 121.223 0.030 0.000 2.465 63 L HA 0.035 4.375 4.340 0.000 0.000 0.224 63 L C 1.388 178.264 176.870 0.011 0.000 1.145 63 L CA 0.834 55.686 54.840 0.020 0.000 0.834 63 L CB -0.057 42.012 42.059 0.017 0.000 0.944 63 L HN 0.694 nan 8.230 nan 0.000 0.451 64 G N -0.270 108.536 108.800 0.010 0.000 2.143 64 G HA2 -0.291 3.669 3.960 0.000 0.000 0.249 64 G HA3 -0.291 3.669 3.960 0.000 0.000 0.249 64 G C 0.716 175.618 174.900 0.004 0.000 0.981 64 G CA 0.523 45.626 45.100 0.006 0.000 0.665 64 G HN 0.479 nan 8.290 nan 0.000 0.528 65 E N -1.049 119.154 120.200 0.005 0.000 2.299 65 E HA 0.260 4.610 4.350 0.000 0.000 0.193 65 E C 0.666 177.268 176.600 0.003 0.000 0.998 65 E CA 0.849 57.250 56.400 0.002 0.000 0.851 65 E CB 0.560 30.260 29.700 0.000 0.000 0.795 65 E HN 0.387 nan 8.360 nan 0.000 0.492 66 V N 1.379 121.296 119.914 0.005 0.000 2.789 66 V HA 0.171 4.291 4.120 0.000 0.000 0.311 66 V C -0.888 175.208 176.094 0.003 0.000 1.073 66 V CA -1.049 61.254 62.300 0.004 0.000 0.921 66 V CB 2.136 33.961 31.823 0.004 0.000 1.009 66 V HN -0.042 nan 8.190 nan 0.000 0.426 67 D N 2.564 122.965 120.400 0.002 0.000 2.329 67 D HA 0.403 5.043 4.640 0.000 0.000 0.232 67 D C 1.106 177.406 176.300 -0.000 0.000 1.088 67 D CA 0.156 54.157 54.000 0.001 0.000 0.835 67 D CB 2.016 42.816 40.800 0.001 0.000 1.078 67 D HN 0.605 nan 8.370 nan 0.000 0.495 68 G N 2.715 111.514 108.800 -0.001 0.000 2.443 68 G HA2 -0.131 3.829 3.960 0.000 0.000 0.219 68 G HA3 -0.131 3.829 3.960 0.000 0.000 0.219 68 G C 1.167 176.066 174.900 -0.001 0.000 1.131 68 G CA 0.755 45.853 45.100 -0.002 0.000 0.775 68 G HN 0.574 nan 8.290 nan 0.000 0.547 69 A N -0.536 122.284 122.820 -0.001 0.000 2.208 69 A HA 0.284 4.604 4.320 0.000 0.000 0.209 69 A C 1.418 179.004 177.584 0.003 0.000 1.161 69 A CA 0.390 52.427 52.037 0.000 0.000 0.782 69 A CB -0.116 18.884 19.000 -0.001 0.000 0.816 69 A HN 0.353 nan 8.150 nan 0.000 0.477 70 Q N 1.661 121.462 119.800 0.002 0.000 2.255 70 Q HA 0.051 4.391 4.340 0.000 0.000 0.280 70 Q C -0.357 175.646 176.000 0.005 0.000 1.068 70 Q CA 0.522 56.327 55.803 0.004 0.000 0.911 70 Q CB 0.197 28.937 28.738 0.003 0.000 1.157 70 Q HN 0.463 nan 8.270 nan 0.000 0.380 71 Q N 4.364 124.169 119.800 0.008 0.000 2.288 71 Q HA 0.257 4.597 4.340 0.000 0.000 0.258 71 Q C -0.410 175.596 176.000 0.011 0.000 0.957 71 Q CA -0.131 55.679 55.803 0.011 0.000 0.919 71 Q CB 0.970 29.716 28.738 0.014 0.000 1.185 71 Q HN 0.591 nan 8.270 nan 0.000 0.408 72 I N 2.098 122.674 120.570 0.010 0.000 2.378 72 I HA 0.187 4.357 4.170 0.000 0.000 0.291 72 I C 0.273 176.398 176.117 0.014 0.000 0.992 72 I CA -0.901 60.405 61.300 0.010 0.000 1.154 72 I CB 1.621 39.623 38.000 0.002 0.000 1.315 72 I HN 0.533 nan 8.210 nan 0.000 0.448 73 E N 5.723 125.935 120.200 0.019 0.000 2.129 73 E HA 0.346 4.696 4.350 0.000 0.000 0.283 73 E C -1.235 175.379 176.600 0.023 0.000 1.080 73 E CA -0.148 56.268 56.400 0.027 0.000 0.867 73 E CB 0.699 30.416 29.700 0.029 0.000 1.056 73 E HN 0.344 nan 8.360 nan 0.000 0.404 74 V N 4.222 124.151 119.914 0.024 0.000 2.417 74 V HA 0.600 4.720 4.120 0.000 0.000 0.291 74 V C 0.259 176.370 176.094 0.028 0.000 1.024 74 V CA -0.816 61.489 62.300 0.009 0.000 0.861 74 V CB 1.323 33.128 31.823 -0.031 0.000 0.985 74 V HN 0.869 nan 8.190 nan 0.000 0.436 75 A N 8.019 130.855 122.820 0.027 0.000 2.425 75 A HA 0.636 4.956 4.320 0.000 0.000 0.249 75 A C -2.002 175.606 177.584 0.040 0.000 1.084 75 A CA -1.054 51.007 52.037 0.040 0.000 0.781 75 A CB -0.089 18.929 19.000 0.031 0.000 1.019 75 A HN 0.664 nan 8.150 nan 0.000 0.490 76 P HA 0.133 nan 4.420 nan 0.000 0.271 76 P C 0.951 178.280 177.300 0.048 0.000 1.218 76 P CA 0.277 63.433 63.100 0.093 0.000 0.780 76 P CB 0.955 32.732 31.700 0.128 0.000 0.901 77 G N 2.349 111.175 108.800 0.042 0.000 2.421 77 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 77 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 77 G C 0.774 175.691 174.900 0.027 0.000 1.143 77 G CA -0.123 44.991 45.100 0.024 0.000 0.784 77 G HN 0.604 nan 8.290 nan 0.000 0.541 78 R N -1.194 119.330 120.500 0.040 0.000 3.741 78 R HA -0.159 4.181 4.340 0.000 0.000 0.292 78 R C -0.311 175.996 176.300 0.012 0.000 1.176 78 R CA 0.379 56.488 56.100 0.016 0.000 0.794 78 R CB -2.254 28.041 30.300 -0.008 0.000 1.213 78 R HN 0.407 nan 8.270 nan 0.000 0.494 79 I N -0.071 120.512 120.570 0.022 0.000 2.496 79 I HA -0.025 4.145 4.170 0.000 0.000 0.285 79 I C 1.709 177.835 176.117 0.014 0.000 1.080 79 I CA 0.671 61.980 61.300 0.014 0.000 1.404 79 I CB 1.415 39.423 38.000 0.014 0.000 1.403 79 I HN 0.053 nan 8.210 nan 0.000 0.539 80 T N 2.928 117.486 114.554 0.006 0.000 3.003 80 T HA 0.085 4.435 4.350 0.000 0.000 0.261 80 T C 0.673 175.373 174.700 0.001 0.000 1.003 80 T CA 0.030 62.132 62.100 0.003 0.000 0.917 80 T CB -0.017 68.850 68.868 -0.002 0.000 1.084 80 T HN 0.772 nan 8.240 nan 0.000 0.522 81 T N 1.799 116.353 114.554 -0.000 0.000 2.899 81 T HA 0.601 4.951 4.350 0.000 0.000 0.284 81 T C -2.763 171.934 174.700 -0.005 0.000 1.004 81 T CA -1.569 60.529 62.100 -0.004 0.000 1.043 81 T CB 0.666 69.531 68.868 -0.005 0.000 1.013 81 T HN -0.013 nan 8.240 nan 0.000 0.518 82 P HA 0.431 nan 4.420 nan 0.000 0.268 82 P C 1.022 178.313 177.300 -0.015 0.000 1.204 82 P CA 0.649 63.741 63.100 -0.013 0.000 0.768 82 P CB 0.548 32.237 31.700 -0.018 0.000 0.842 83 G N 3.193 111.984 108.800 -0.016 0.000 3.038 83 G HA2 -0.104 3.856 3.960 0.000 0.000 0.197 83 G HA3 -0.104 3.856 3.960 0.000 0.000 0.197 83 G C -2.218 172.675 174.900 -0.011 0.000 1.925 83 G CA -0.607 44.482 45.100 -0.018 0.000 1.405 83 G HN 0.519 nan 8.290 nan 0.000 0.524 84 P HA 0.445 nan 4.420 nan 0.000 0.268 84 P C 0.149 177.449 177.300 -0.000 0.000 1.208 84 P CA 1.115 64.213 63.100 -0.004 0.000 0.777 84 P CB 0.997 32.697 31.700 0.001 0.000 0.875 85 T N -2.133 112.416 114.554 -0.009 0.000 2.887 85 T HA 0.678 5.028 4.350 0.000 0.000 0.292 85 T C 0.495 175.182 174.700 -0.022 0.000 1.087 85 T CA -0.068 62.029 62.100 -0.005 0.000 1.009 85 T CB 1.516 70.373 68.868 -0.019 0.000 1.203 85 T HN 0.722 nan 8.240 nan 0.000 0.518 86 G N 0.705 109.506 108.800 0.002 0.000 2.550 86 G HA2 -0.263 3.697 3.960 0.000 0.000 0.277 86 G HA3 -0.263 3.697 3.960 0.000 0.000 0.277 86 G C 0.814 175.610 174.900 -0.174 0.000 1.190 86 G CA 0.266 45.329 45.100 -0.061 0.000 0.971 86 G HN 1.110 nan 8.290 nan 0.000 0.559 87 L N 1.247 122.182 121.223 -0.480 0.000 2.261 87 L HA -0.095 4.245 4.340 0.000 0.000 0.216 87 L C 3.123 179.865 176.870 -0.214 0.000 1.114 87 L CA 1.872 56.286 54.840 -0.709 0.000 0.777 87 L CB -0.556 41.170 42.059 -0.555 0.000 0.910 87 L HN 0.524 nan 8.230 nan 0.000 0.440 88 S N -0.107 115.533 115.700 -0.101 0.000 2.400 88 S HA -0.135 4.335 4.470 0.000 0.000 0.232 88 S C 1.835 176.461 174.600 0.043 0.000 1.025 88 S CA 1.157 59.346 58.200 -0.019 0.000 0.993 88 S CB -0.205 62.986 63.200 -0.016 0.000 0.808 88 S HN 0.497 nan 8.310 nan 0.000 0.478 89 R N -0.483 120.079 120.500 0.104 0.000 2.362 89 R HA 0.247 4.587 4.340 0.000 0.000 0.227 89 R C -0.458 175.992 176.300 0.251 0.000 0.905 89 R CA -0.247 55.940 56.100 0.146 0.000 1.067 89 R CB 0.010 30.386 30.300 0.126 0.000 1.078 89 R HN 0.241 nan 8.270 nan 0.000 0.516 90 F N 1.585 121.532 119.950 -0.006 0.000 2.589 90 F HA -0.008 4.519 4.527 -0.000 0.000 0.352 90 F C 1.772 177.543 175.800 -0.050 0.000 1.168 90 F CA 0.080 58.079 58.000 -0.003 0.000 1.353 90 F CB 0.552 39.563 39.000 0.018 0.000 1.116 90 F HN -0.195 nan 8.300 nan 0.000 0.608 91 R N 0.645 121.134 120.500 -0.017 0.000 2.237 91 R HA 0.120 4.460 4.340 0.000 0.000 0.195 91 R C -0.042 175.993 176.300 -0.440 0.000 0.956 91 R CA 0.465 56.403 56.100 -0.270 0.000 1.029 91 R CB -0.176 29.852 30.300 -0.453 0.000 0.972 91 R HN 0.555 nan 8.270 nan 0.000 0.493 92 H N 0.058 119.173 119.070 0.075 0.000 2.865 92 H HA 0.389 4.945 4.556 0.000 0.000 0.372 92 H C -2.372 173.049 175.328 0.154 0.000 1.173 92 H CA -2.386 53.707 56.048 0.074 0.000 1.147 92 H CB 1.794 31.567 29.762 0.018 0.000 1.805 92 H HN -0.237 nan 8.280 nan 0.000 0.553 93 P HA 0.157 nan 4.420 nan 0.000 0.266 93 P C -0.847 176.585 177.300 0.219 0.000 1.195 93 P CA 0.067 63.277 63.100 0.183 0.000 0.768 93 P CB 0.538 32.311 31.700 0.121 0.000 0.838 94 A N 2.904 125.844 122.820 0.201 0.000 2.413 94 A HA 0.713 5.033 4.320 0.000 0.000 0.307 94 A C -0.643 177.004 177.584 0.104 0.000 1.087 94 A CA -0.769 51.390 52.037 0.204 0.000 0.750 94 A CB 1.566 20.746 19.000 0.301 0.000 1.296 94 A HN 0.494 nan 8.150 nan 0.000 0.423 95 R N 1.258 121.812 120.500 0.089 0.000 2.393 95 R HA 0.644 4.984 4.340 0.000 0.000 0.315 95 R C -1.952 174.376 176.300 0.047 0.000 0.952 95 R CA -0.186 55.947 56.100 0.054 0.000 0.842 95 R CB 1.355 31.683 30.300 0.046 0.000 1.163 95 R HN 0.528 nan 8.270 nan 0.000 0.450 96 V N 2.883 122.813 119.914 0.028 0.000 2.808 96 V HA 0.482 4.602 4.120 0.000 0.000 0.308 96 V C -0.177 175.925 176.094 0.014 0.000 1.099 96 V CA -1.048 61.266 62.300 0.022 0.000 0.920 96 V CB 1.855 33.680 31.823 0.004 0.000 1.014 96 V HN 0.951 nan 8.190 nan 0.000 0.425 97 A N 3.138 125.968 122.820 0.016 0.000 2.386 97 A HA 0.511 4.831 4.320 0.000 0.000 0.248 97 A C 1.298 178.886 177.584 0.006 0.000 1.082 97 A CA 0.015 52.058 52.037 0.010 0.000 0.789 97 A CB 0.637 19.643 19.000 0.010 0.000 1.025 97 A HN 0.862 nan 8.150 nan 0.000 0.490 98 V N 1.561 121.475 119.914 0.001 0.000 2.282 98 V HA -0.254 3.866 4.120 0.000 0.000 0.249 98 V C 2.054 178.147 176.094 -0.002 0.000 1.057 98 V CA 2.536 64.832 62.300 -0.006 0.000 1.032 98 V CB -0.868 30.951 31.823 -0.007 0.000 0.645 98 V HN 0.919 nan 8.190 nan 0.000 0.447 99 D N -0.024 120.379 120.400 0.004 0.000 2.149 99 D HA -0.166 4.474 4.640 0.000 0.000 0.198 99 D C 1.867 178.189 176.300 0.036 0.000 0.990 99 D CA 1.571 55.577 54.000 0.010 0.000 0.839 99 D CB -0.261 40.541 40.800 0.003 0.000 0.948 99 D HN 0.498 nan 8.370 nan 0.000 0.460 100 D N -0.143 120.282 120.400 0.042 0.000 2.249 100 D HA 0.005 4.645 4.640 0.000 0.000 0.205 100 D C 2.383 178.734 176.300 0.085 0.000 0.962 100 D CA 0.022 54.077 54.000 0.090 0.000 0.860 100 D CB -0.038 40.804 40.800 0.071 0.000 0.955 100 D HN 0.238 nan 8.370 nan 0.000 0.505 101 L N 0.451 121.686 121.223 0.021 0.000 2.083 101 L HA -0.142 4.198 4.340 0.000 0.000 0.209 101 L C 2.498 179.345 176.870 -0.037 0.000 1.083 101 L CA 0.660 55.486 54.840 -0.023 0.000 0.752 101 L CB -0.322 41.713 42.059 -0.039 0.000 0.899 101 L HN 0.022 nan 8.230 nan 0.000 0.433 102 L N -1.490 119.725 121.223 -0.014 0.000 2.042 102 L HA -0.293 4.047 4.340 0.000 0.000 0.210 102 L C 2.637 179.507 176.870 0.001 0.000 1.076 102 L CA 1.445 56.271 54.840 -0.023 0.000 0.749 102 L CB -0.657 41.398 42.059 -0.007 0.000 0.893 102 L HN 0.232 nan 8.230 nan 0.000 0.432 103 Y N 0.589 120.859 120.300 -0.051 0.000 2.097 103 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 103 Y C 2.289 178.163 175.900 -0.043 0.000 1.152 103 Y CA 1.585 59.660 58.100 -0.042 0.000 1.136 103 Y CB -0.381 38.060 38.460 -0.031 0.000 0.975 103 Y HN -0.005 nan 8.280 nan 0.000 0.498 104 L N -0.908 120.139 121.223 -0.293 0.000 2.017 104 L HA -0.242 4.098 4.340 0.000 0.000 0.208 104 L C 2.858 179.558 176.870 -0.284 0.000 1.073 104 L CA 1.758 56.382 54.840 -0.361 0.000 0.745 104 L CB -1.008 40.942 42.059 -0.182 0.000 0.894 104 L HN 0.260 nan 8.230 nan 0.000 0.432 105 S N -0.854 114.731 115.700 -0.191 0.000 2.356 105 S HA -0.181 4.289 4.470 0.000 0.000 0.223 105 S C 1.933 176.441 174.600 -0.153 0.000 1.032 105 S CA 2.147 60.255 58.200 -0.154 0.000 1.005 105 S CB -0.177 62.937 63.200 -0.143 0.000 0.867 105 S HN 0.469 nan 8.310 nan 0.000 0.449 106 T N 0.389 114.850 114.554 -0.155 0.000 2.976 106 T HA 0.139 4.489 4.350 0.000 0.000 0.257 106 T C 1.989 176.606 174.700 -0.138 0.000 1.051 106 T CA 1.162 63.190 62.100 -0.121 0.000 1.141 106 T CB -0.205 68.615 68.868 -0.081 0.000 0.881 106 T HN 0.367 nan 8.240 nan 0.000 0.461 107 S N 0.628 116.195 115.700 -0.222 0.000 2.483 107 S HA 0.133 4.603 4.470 0.000 0.000 0.221 107 S C 1.847 176.294 174.600 -0.255 0.000 1.030 107 S CA 0.085 58.154 58.200 -0.219 0.000 0.925 107 S CB 0.241 63.312 63.200 -0.214 0.000 0.795 107 S HN 0.249 nan 8.310 nan 0.000 0.511 108 V N 0.709 120.413 119.914 -0.350 0.000 3.643 108 V HA 0.294 4.414 4.120 0.000 0.000 0.280 108 V C 0.863 176.873 176.094 -0.139 0.000 1.351 108 V CA 0.260 62.418 62.300 -0.237 0.000 1.073 108 V CB -0.083 31.560 31.823 -0.300 0.000 0.863 108 V HN 0.488 nan 8.190 nan 0.000 0.436 109 S N 1.379 116.997 115.700 -0.136 0.000 3.698 109 S HA -0.203 4.267 4.470 0.000 0.000 0.338 109 S C 0.162 174.716 174.600 -0.077 0.000 1.089 109 S CA 0.741 58.889 58.200 -0.087 0.000 0.991 109 S CB -1.187 61.983 63.200 -0.049 0.000 0.909 109 S HN 0.799 nan 8.310 nan 0.000 0.485 110 D N 0.438 120.774 120.400 -0.107 0.000 2.352 110 D HA 0.484 5.124 4.640 0.000 0.000 0.245 110 D C 1.309 177.566 176.300 -0.072 0.000 1.224 110 D CA 0.635 54.575 54.000 -0.098 0.000 0.879 110 D CB 0.582 41.296 40.800 -0.144 0.000 1.057 110 D HN 0.354 nan 8.370 nan 0.000 0.491 111 G N 2.807 111.584 108.800 -0.038 0.000 2.448 111 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 111 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 111 G C 1.400 176.301 174.900 0.001 0.000 1.135 111 G CA 0.669 45.769 45.100 -0.001 0.000 0.784 111 G HN 0.524 nan 8.290 nan 0.000 0.543 112 T N 1.469 116.003 114.554 -0.034 0.000 2.821 112 T HA 0.072 4.422 4.350 0.000 0.000 0.267 112 T C 2.829 177.496 174.700 -0.056 0.000 1.046 112 T CA 1.290 63.365 62.100 -0.041 0.000 1.139 112 T CB -0.246 68.579 68.868 -0.071 0.000 0.871 112 T HN 0.346 nan 8.240 nan 0.000 0.454 113 A N 1.956 124.721 122.820 -0.092 0.000 1.902 113 A HA -0.114 4.206 4.320 0.000 0.000 0.217 113 A C 2.593 180.129 177.584 -0.080 0.000 1.181 113 A CA 2.197 54.175 52.037 -0.098 0.000 0.623 113 A CB -0.938 17.985 19.000 -0.128 0.000 0.818 113 A HN 0.603 nan 8.150 nan 0.000 0.443 114 S N 0.178 115.835 115.700 -0.072 0.000 2.383 114 S HA -0.182 4.288 4.470 0.000 0.000 0.227 114 S C 1.385 175.982 174.600 -0.005 0.000 1.026 114 S CA 1.469 59.606 58.200 -0.105 0.000 0.981 114 S CB -0.546 62.612 63.200 -0.069 0.000 0.818 114 S HN 0.492 nan 8.310 nan 0.000 0.472 115 D N 2.429 122.892 120.400 0.106 0.000 2.178 115 D HA 0.092 4.732 4.640 0.000 0.000 0.201 115 D C 2.238 178.608 176.300 0.117 0.000 0.980 115 D CA 1.326 55.438 54.000 0.187 0.000 0.842 115 D CB -0.666 40.210 40.800 0.128 0.000 0.948 115 D HN 0.568 nan 8.370 nan 0.000 0.472 116 A N 0.532 123.374 122.820 0.036 0.000 1.902 116 A HA -0.106 4.214 4.320 0.000 0.000 0.217 116 A C 2.327 179.915 177.584 0.006 0.000 1.181 116 A CA 0.840 52.886 52.037 0.015 0.000 0.623 116 A CB -0.683 18.307 19.000 -0.017 0.000 0.818 116 A HN 0.215 nan 8.150 nan 0.000 0.443 117 L N -2.241 118.954 121.223 -0.048 0.000 2.141 117 L HA -0.102 4.238 4.340 0.000 0.000 0.209 117 L C 2.298 179.124 176.870 -0.073 0.000 1.094 117 L CA 0.873 55.650 54.840 -0.105 0.000 0.763 117 L CB -0.452 41.478 42.059 -0.215 0.000 0.908 117 L HN 0.324 nan 8.230 nan 0.000 0.437 118 F N 0.578 120.524 119.950 -0.006 0.000 2.325 118 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 118 F C 2.433 178.232 175.800 -0.001 0.000 1.090 118 F CA 0.895 58.893 58.000 -0.003 0.000 1.392 118 F CB -0.347 38.651 39.000 -0.003 0.000 1.053 118 F HN 0.094 nan 8.300 nan 0.000 0.521 119 E N 0.036 120.341 120.200 0.176 0.000 2.153 119 E HA -0.188 4.162 4.350 0.000 0.000 0.194 119 E C 2.252 178.895 176.600 0.071 0.000 0.988 119 E CA 1.221 57.680 56.400 0.099 0.000 0.811 119 E CB -0.147 29.592 29.700 0.065 0.000 0.746 119 E HN 0.416 nan 8.360 nan 0.000 0.466 120 I N 0.099 120.703 120.570 0.057 0.000 2.339 120 I HA -0.090 4.080 4.170 0.000 0.000 0.245 120 I C 0.644 176.786 176.117 0.043 0.000 1.096 120 I CA 0.809 62.130 61.300 0.034 0.000 1.408 120 I CB 0.335 38.341 38.000 0.011 0.000 1.092 120 I HN -0.113 nan 8.210 nan 0.000 0.423 121 T N 2.834 117.424 114.554 0.059 0.000 2.977 121 T HA 0.346 4.696 4.350 0.000 0.000 0.346 121 T C -2.446 172.364 174.700 0.182 0.000 1.140 121 T CA -1.188 60.959 62.100 0.078 0.000 1.040 121 T CB 1.287 70.178 68.868 0.039 0.000 1.046 121 T HN -0.151 nan 8.240 nan 0.000 0.494 122 P HA 0.123 nan 4.420 nan 0.000 0.268 122 P C -1.784 175.626 177.300 0.183 0.000 1.208 122 P CA -1.221 61.980 63.100 0.168 0.000 0.777 122 P CB 0.257 31.997 31.700 0.066 0.000 0.875 123 P HA -0.294 nan 4.420 nan 0.000 0.217 123 P C 1.195 178.513 177.300 0.030 0.000 1.158 123 P CA 2.414 65.496 63.100 -0.031 0.000 0.887 123 P CB -0.440 31.079 31.700 -0.302 0.000 0.792 124 A N -0.759 122.064 122.820 0.005 0.000 1.969 124 A HA -0.237 4.083 4.320 0.000 0.000 0.218 124 A C 2.360 179.954 177.584 0.018 0.000 1.169 124 A CA 1.640 53.681 52.037 0.007 0.000 0.635 124 A CB -1.228 17.770 19.000 -0.003 0.000 0.810 124 A HN 0.238 nan 8.150 nan 0.000 0.445 125 Q N -0.265 119.555 119.800 0.034 0.000 2.137 125 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 125 Q C 1.841 177.858 176.000 0.028 0.000 0.960 125 Q CA 1.520 57.335 55.803 0.020 0.000 0.847 125 Q CB -0.138 28.615 28.738 0.025 0.000 0.915 125 Q HN 0.381 nan 8.270 nan 0.000 0.448 126 V N 1.295 121.259 119.914 0.083 0.000 2.287 126 V HA -0.276 3.844 4.120 0.000 0.000 0.248 126 V C 2.224 178.367 176.094 0.081 0.000 1.053 126 V CA 2.313 64.676 62.300 0.104 0.000 1.027 126 V CB -0.688 31.250 31.823 0.191 0.000 0.646 126 V HN 0.478 nan 8.190 nan 0.000 0.447 127 E N -0.265 119.976 120.200 0.067 0.000 2.077 127 E HA -0.303 4.047 4.350 0.000 0.000 0.193 127 E C 2.340 178.957 176.600 0.027 0.000 0.989 127 E CA 1.570 58.000 56.400 0.050 0.000 0.800 127 E CB -0.103 29.614 29.700 0.030 0.000 0.746 127 E HN 0.690 nan 8.360 nan 0.000 0.452 128 Q N -0.006 119.792 119.800 -0.003 0.000 2.061 128 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 128 Q C 2.164 178.108 176.000 -0.093 0.000 0.984 128 Q CA 1.957 57.735 55.803 -0.041 0.000 0.846 128 Q CB -0.048 28.658 28.738 -0.053 0.000 0.902 128 Q HN 0.353 nan 8.270 nan 0.000 0.421 129 M N -0.631 118.891 119.600 -0.129 0.000 2.132 129 M HA -0.159 4.321 4.480 0.000 0.000 0.263 129 M C 2.202 178.379 176.300 -0.203 0.000 1.065 129 M CA 1.014 56.106 55.300 -0.345 0.000 1.122 129 M CB -0.109 32.252 32.600 -0.398 0.000 1.365 129 M HN 0.095 nan 8.290 nan 0.000 0.411 130 V N 0.485 120.484 119.914 0.142 0.000 2.287 130 V HA -0.303 3.817 4.120 0.000 0.000 0.248 130 V C 2.418 178.705 176.094 0.322 0.000 1.053 130 V CA 1.906 64.454 62.300 0.414 0.000 1.027 130 V CB -0.688 31.292 31.823 0.260 0.000 0.646 130 V HN 0.434 nan 8.190 nan 0.000 0.447 131 R N -0.442 120.133 120.500 0.125 0.000 2.081 131 R HA -0.190 4.150 4.340 0.000 0.000 0.235 131 R C 2.302 178.608 176.300 0.010 0.000 1.131 131 R CA 1.744 57.881 56.100 0.063 0.000 0.960 131 R CB -0.292 30.016 30.300 0.014 0.000 0.856 131 R HN 0.604 nan 8.270 nan 0.000 0.436 132 E N -0.734 119.423 120.200 -0.071 0.000 2.204 132 E HA -0.180 4.170 4.350 0.000 0.000 0.195 132 E C 1.352 177.886 176.600 -0.110 0.000 0.990 132 E CA 0.654 56.965 56.400 -0.149 0.000 0.821 132 E CB 0.057 29.584 29.700 -0.288 0.000 0.750 132 E HN 0.390 nan 8.360 nan 0.000 0.477 133 W N -0.100 121.156 121.300 -0.073 0.000 2.937 133 W HA 0.157 4.817 4.660 -0.000 0.000 0.245 133 W C 1.216 177.463 176.519 -0.454 0.000 1.306 133 W CA 1.252 58.474 57.345 -0.204 0.000 1.470 133 W CB 0.231 29.631 29.460 -0.099 0.000 1.132 133 W HN 0.223 nan 8.180 nan 0.000 0.675 134 G N -0.465 108.265 108.800 -0.115 0.000 2.141 134 G HA2 -0.277 3.683 3.960 0.000 0.000 0.231 134 G HA3 -0.277 3.683 3.960 0.000 0.000 0.231 134 G C -0.222 174.535 174.900 -0.237 0.000 0.984 134 G CA -0.628 44.360 45.100 -0.187 0.000 0.660 134 G HN 0.021 nan 8.290 nan 0.000 0.525 135 F N 2.069 122.071 119.950 0.087 0.000 2.445 135 F HA 0.578 5.105 4.527 0.000 0.000 0.359 135 F C 1.348 177.145 175.800 -0.004 0.000 1.101 135 F CA -0.391 57.625 58.000 0.027 0.000 1.177 135 F CB 0.683 39.697 39.000 0.024 0.000 1.110 135 F HN 0.137 nan 8.300 nan 0.000 0.522 136 R N 1.867 122.459 120.500 0.154 0.000 2.598 136 R HA 0.451 4.792 4.340 0.000 0.000 0.279 136 R C -0.557 175.758 176.300 0.025 0.000 0.984 136 R CA -0.876 55.263 56.100 0.066 0.000 0.999 136 R CB 0.936 31.259 30.300 0.038 0.000 1.114 136 R HN 0.631 nan 8.270 nan 0.000 0.493 137 D N 0.130 120.529 120.400 -0.001 0.000 3.090 137 D HA -0.149 4.491 4.640 0.000 0.000 0.215 137 D C -0.772 175.474 176.300 -0.090 0.000 1.140 137 D CA 1.061 55.042 54.000 -0.032 0.000 0.937 137 D CB -0.882 39.902 40.800 -0.028 0.000 1.108 137 D HN 0.412 nan 8.370 nan 0.000 0.420 138 L N 1.312 122.477 121.223 -0.097 0.000 2.294 138 L HA 0.363 4.703 4.340 0.000 0.000 0.283 138 L C 0.817 177.657 176.870 -0.051 0.000 1.015 138 L CA -0.365 54.387 54.840 -0.148 0.000 0.831 138 L CB 1.695 43.613 42.059 -0.234 0.000 1.217 138 L HN -0.035 nan 8.230 nan 0.000 0.420 139 T N 0.299 114.837 114.554 -0.027 0.000 2.867 139 T HA 0.686 5.036 4.350 0.000 0.000 0.282 139 T C -0.345 174.351 174.700 -0.006 0.000 1.000 139 T CA -0.729 61.369 62.100 -0.003 0.000 1.042 139 T CB 2.039 70.912 68.868 0.008 0.000 0.973 139 T HN 0.165 nan 8.240 nan 0.000 0.465 140 V N 3.717 123.627 119.914 -0.006 0.000 2.419 140 V HA 0.493 4.613 4.120 0.000 0.000 0.287 140 V C 0.500 176.551 176.094 -0.072 0.000 1.017 140 V CA -0.774 61.511 62.300 -0.025 0.000 0.844 140 V CB 1.043 32.903 31.823 0.063 0.000 1.011 140 V HN 0.993 nan 8.190 nan 0.000 0.429 141 R N 1.390 121.798 120.500 -0.152 0.000 2.412 141 R HA 0.310 4.650 4.340 0.000 0.000 0.212 141 R C 0.031 176.278 176.300 -0.088 0.000 0.878 141 R CA 0.032 56.088 56.100 -0.074 0.000 1.022 141 R CB 0.771 31.096 30.300 0.042 0.000 1.265 141 R HN 0.981 nan 8.270 nan 0.000 0.620 142 H N -2.216 116.721 119.070 -0.222 0.000 3.037 142 H HA 0.464 5.020 4.556 0.000 0.000 0.355 142 H C -0.684 174.346 175.328 -0.497 0.000 1.263 142 H CA -1.111 54.765 56.048 -0.287 0.000 1.129 142 H CB 0.902 30.572 29.762 -0.154 0.000 1.861 142 H HN -0.033 nan 8.280 nan 0.000 0.546 143 S N 1.078 116.534 115.700 -0.406 0.000 2.641 143 S HA 0.106 4.576 4.470 0.000 0.000 0.261 143 S C 1.110 175.746 174.600 0.061 0.000 1.257 143 S CA -0.722 57.224 58.200 -0.424 0.000 0.983 143 S CB 0.492 63.560 63.200 -0.220 0.000 0.990 143 S HN 0.645 nan 8.310 nan 0.000 0.572 144 M N 0.218 119.908 119.600 0.149 0.000 2.213 144 M HA 0.032 4.512 4.480 0.000 0.000 0.263 144 M C 1.623 177.996 176.300 0.122 0.000 1.062 144 M CA 1.625 57.022 55.300 0.161 0.000 1.105 144 M CB -1.458 31.227 32.600 0.141 0.000 1.385 144 M HN 0.682 nan 8.290 nan 0.000 0.417 145 R N -0.152 120.397 120.500 0.082 0.000 2.586 145 R HA 0.234 4.574 4.340 0.000 0.000 0.336 145 R C -0.233 176.068 176.300 0.002 0.000 1.060 145 R CA -0.117 56.005 56.100 0.036 0.000 1.079 145 R CB 0.497 30.813 30.300 0.026 0.000 1.317 145 R HN 0.425 nan 8.270 nan 0.000 0.568 146 E N 1.258 121.457 120.200 -0.001 0.000 2.373 146 E HA 0.303 4.653 4.350 0.000 0.000 0.263 146 E C -0.016 176.470 176.600 -0.190 0.000 1.073 146 E CA -0.247 56.108 56.400 -0.076 0.000 0.894 146 E CB 0.858 30.517 29.700 -0.068 0.000 1.008 146 E HN -0.051 nan 8.360 nan 0.000 0.420 172 T N -0.224 114.426 114.554 0.160 0.000 2.855 172 T HA 0.465 4.815 4.350 0.000 0.000 0.322 172 T C 1.366 176.186 174.700 0.200 0.000 1.088 172 T CA 0.469 62.652 62.100 0.138 0.000 1.104 172 T CB 0.940 69.866 68.868 0.098 0.000 0.996 172 T HN 1.666 nan 8.240 nan 0.000 0.549 173 S N 0.969 116.725 115.700 0.093 0.000 2.560 173 S HA 0.506 4.976 4.470 0.000 0.000 0.276 173 S C 0.572 175.274 174.600 0.169 0.000 1.350 173 S CA -0.314 57.931 58.200 0.074 0.000 1.024 173 S CB -0.192 63.016 63.200 0.012 0.000 0.864 173 S HN 1.758 nan 8.310 nan 0.000 0.536 174 G N 0.462 109.376 108.800 0.189 0.000 2.368 174 G HA2 0.418 4.378 3.960 0.000 0.000 0.293 174 G HA3 0.418 4.378 3.960 0.000 0.000 0.293 174 G C -1.358 173.618 174.900 0.127 0.000 1.467 174 G CA -1.246 43.941 45.100 0.144 0.000 0.804 174 G HN 0.877 nan 8.290 nan 0.000 0.535 175 R N -0.090 120.458 120.500 0.080 0.000 2.296 175 R HA 0.489 4.829 4.340 0.000 0.000 0.323 175 R C 1.154 177.487 176.300 0.054 0.000 1.067 175 R CA 1.270 57.407 56.100 0.062 0.000 0.946 175 R CB 0.024 30.350 30.300 0.043 0.000 0.991 175 R HN 2.135 nan 8.270 nan 0.000 0.448 176 G N 2.672 111.510 108.800 0.062 0.000 2.144 176 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 176 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 176 G C -0.072 174.860 174.900 0.054 0.000 0.988 176 G CA -0.090 45.036 45.100 0.043 0.000 0.659 176 G HN 0.794 nan 8.290 nan 0.000 0.522 177 H N 0.855 119.931 119.070 0.010 0.000 3.064 177 H HA 0.127 4.683 4.556 -0.000 0.000 0.329 177 H C 1.837 177.166 175.328 0.002 0.000 1.020 177 H CA 1.026 57.079 56.048 0.009 0.000 1.402 177 H CB 0.572 30.342 29.762 0.013 0.000 1.379 177 H HN 0.421 nan 8.280 nan 0.000 0.594 178 R N 3.283 123.794 120.500 0.017 0.000 2.105 178 R HA -0.071 4.269 4.340 0.000 0.000 0.239 178 R C 0.091 176.496 176.300 0.174 0.000 1.135 178 R CA 0.968 57.112 56.100 0.072 0.000 0.967 178 R CB 0.058 30.354 30.300 -0.008 0.000 0.861 178 R HN 0.302 nan 8.270 nan 0.000 0.442 179 V N 3.071 123.219 119.914 0.390 0.000 2.405 179 V HA 0.100 4.220 4.120 0.000 0.000 0.264 179 V C -1.635 174.490 176.094 0.052 0.000 1.048 179 V CA -1.161 61.228 62.300 0.150 0.000 0.966 179 V CB 1.383 33.238 31.823 0.053 0.000 1.015 179 V HN 0.236 nan 8.190 nan 0.000 0.477 180 P HA -0.177 nan 4.420 nan 0.000 0.216 180 P C 1.344 178.607 177.300 -0.061 0.000 1.150 180 P CA 1.127 64.211 63.100 -0.027 0.000 0.843 180 P CB 0.214 31.876 31.700 -0.062 0.000 0.787 181 Q N -1.175 118.578 119.800 -0.080 0.000 2.437 181 Q HA 0.007 4.347 4.340 0.000 0.000 0.210 181 Q C 1.569 177.525 176.000 -0.073 0.000 0.972 181 Q CA 0.858 56.619 55.803 -0.070 0.000 0.903 181 Q CB -0.501 28.202 28.738 -0.059 0.000 0.967 181 Q HN 0.308 nan 8.270 nan 0.000 0.486 182 L N -0.223 120.905 121.223 -0.158 0.000 2.693 182 L HA 0.212 4.552 4.340 0.000 0.000 0.235 182 L C 0.161 176.953 176.870 -0.130 0.000 1.127 182 L CA -0.336 54.344 54.840 -0.267 0.000 0.914 182 L CB 0.391 42.008 42.059 -0.738 0.000 1.193 182 L HN 0.060 nan 8.230 nan 0.000 0.502 183 D N 1.064 121.460 120.400 -0.008 0.000 2.380 183 D HA 0.091 4.731 4.640 0.000 0.000 0.230 183 D C 1.240 177.577 176.300 0.062 0.000 1.154 183 D CA -0.156 53.892 54.000 0.081 0.000 0.859 183 D CB 1.885 42.734 40.800 0.082 0.000 1.045 183 D HN 0.006 nan 8.370 nan 0.000 0.495 184 V N 2.599 122.555 119.914 0.069 0.000 3.241 184 V HA -0.002 4.118 4.120 0.000 0.000 0.269 184 V C 1.692 177.819 176.094 0.057 0.000 1.151 184 V CA 1.464 63.802 62.300 0.063 0.000 1.158 184 V CB -0.761 31.098 31.823 0.060 0.000 0.764 184 V HN 0.477 nan 8.190 nan 0.000 0.508 185 A N 0.093 122.945 122.820 0.054 0.000 2.123 185 A HA 0.192 4.511 4.320 0.000 0.000 0.214 185 A C 2.423 180.033 177.584 0.044 0.000 1.152 185 A CA 1.032 53.095 52.037 0.043 0.000 0.728 185 A CB -0.178 18.844 19.000 0.037 0.000 0.814 185 A HN 0.560 nan 8.150 nan 0.000 0.464 186 R N -1.324 119.206 120.500 0.050 0.000 2.276 186 R HA 0.346 4.686 4.340 0.000 0.000 0.195 186 R C 0.864 177.225 176.300 0.102 0.000 0.908 186 R CA 0.541 56.669 56.100 0.047 0.000 1.083 186 R CB 0.147 30.453 30.300 0.010 0.000 1.182 186 R HN 0.361 nan 8.270 nan 0.000 0.608 187 A N 2.035 124.924 122.820 0.114 0.000 2.386 187 A HA 0.197 4.517 4.320 0.000 0.000 0.248 187 A C -0.341 177.383 177.584 0.235 0.000 1.082 187 A CA -0.497 51.689 52.037 0.249 0.000 0.789 187 A CB 0.173 19.269 19.000 0.161 0.000 1.025 187 A HN 0.210 nan 8.150 nan 0.000 0.490 188 N N 1.282 120.105 118.700 0.204 0.000 2.359 188 N HA 0.153 4.893 4.740 0.000 0.000 0.261 188 N C 0.413 175.973 175.510 0.084 0.000 1.267 188 N CA 1.092 54.143 53.050 0.001 0.000 0.864 188 N CB 0.363 38.755 38.487 -0.158 0.000 1.063 188 N HN 0.833 nan 8.380 nan 0.000 0.474 189 T N -1.447 113.148 114.554 0.067 0.000 2.864 189 T HA 0.895 5.245 4.350 0.000 0.000 0.289 189 T C 0.192 174.934 174.700 0.070 0.000 1.082 189 T CA -0.802 61.346 62.100 0.081 0.000 1.009 189 T CB 2.336 71.240 68.868 0.060 0.000 1.234 189 T HN 0.501 nan 8.240 nan 0.000 0.526 190 G N -0.189 108.661 108.800 0.084 0.000 2.495 190 G HA2 0.615 4.575 3.960 0.000 0.000 0.294 190 G HA3 0.615 4.575 3.960 0.000 0.000 0.294 190 G C -0.804 174.134 174.900 0.064 0.000 1.397 190 G CA -0.165 44.953 45.100 0.029 0.000 0.790 190 G HN 1.324 nan 8.290 nan 0.000 0.486 191 T N -2.896 111.676 114.554 0.031 0.000 2.907 191 T HA 0.691 5.041 4.350 0.000 0.000 0.290 191 T C 1.540 176.313 174.700 0.122 0.000 1.066 191 T CA 0.689 62.820 62.100 0.051 0.000 1.012 191 T CB 1.622 70.500 68.868 0.017 0.000 1.184 191 T HN 1.721 nan 8.240 nan 0.000 0.522 192 A N 0.842 123.705 122.820 0.072 0.000 1.908 192 A HA -0.079 4.241 4.320 0.000 0.000 0.218 192 A C 2.398 180.037 177.584 0.091 0.000 1.181 192 A CA 1.965 54.048 52.037 0.077 0.000 0.627 192 A CB -0.947 18.063 19.000 0.016 0.000 0.818 192 A HN 0.950 nan 8.150 nan 0.000 0.445 193 R N -0.394 120.138 120.500 0.053 0.000 2.081 193 R HA -0.107 4.233 4.340 0.000 0.000 0.235 193 R C 2.300 178.605 176.300 0.009 0.000 1.131 193 R CA 1.517 57.639 56.100 0.035 0.000 0.960 193 R CB -0.456 29.861 30.300 0.028 0.000 0.856 193 R HN 0.430 nan 8.270 nan 0.000 0.436 194 A N 0.366 123.160 122.820 -0.043 0.000 1.883 194 A HA -0.167 4.153 4.320 0.000 0.000 0.217 194 A C 1.950 179.366 177.584 -0.281 0.000 1.186 194 A CA 1.420 53.356 52.037 -0.167 0.000 0.624 194 A CB -0.740 18.090 19.000 -0.283 0.000 0.822 194 A HN 0.398 nan 8.150 nan 0.000 0.444 195 F N -0.371 119.532 119.950 -0.078 0.000 2.186 195 F HA -0.096 4.431 4.527 0.000 0.000 0.299 195 F C 2.442 178.181 175.800 -0.102 0.000 1.090 195 F CA 1.253 59.184 58.000 -0.115 0.000 1.307 195 F CB -0.624 38.300 39.000 -0.126 0.000 1.019 195 F HN 0.016 nan 8.300 nan 0.000 0.489 196 V N 0.085 120.053 119.914 0.090 0.000 2.332 196 V HA -0.302 3.818 4.120 0.000 0.000 0.248 196 V C 1.991 178.100 176.094 0.025 0.000 1.055 196 V CA 2.112 64.434 62.300 0.036 0.000 1.038 196 V CB -0.546 31.299 31.823 0.037 0.000 0.651 196 V HN 0.239 nan 8.190 nan 0.000 0.450 197 D N -0.260 120.162 120.400 0.037 0.000 2.149 197 D HA -0.155 4.485 4.640 0.000 0.000 0.198 197 D C 1.952 178.331 176.300 0.131 0.000 0.990 197 D CA 1.172 55.233 54.000 0.102 0.000 0.839 197 D CB -0.287 40.608 40.800 0.157 0.000 0.948 197 D HN 0.357 nan 8.370 nan 0.000 0.460 198 L N 0.646 121.813 121.223 -0.093 0.000 2.017 198 L HA -0.112 4.228 4.340 0.000 0.000 0.208 198 L C 2.203 179.017 176.870 -0.094 0.000 1.073 198 L CA 1.429 56.047 54.840 -0.370 0.000 0.745 198 L CB -0.613 41.123 42.059 -0.538 0.000 0.894 198 L HN 0.006 nan 8.230 nan 0.000 0.432 199 L N -0.547 120.667 121.223 -0.015 0.000 2.046 199 L HA -0.227 4.113 4.340 0.000 0.000 0.208 199 L C 2.602 179.544 176.870 0.120 0.000 1.077 199 L CA 1.758 56.631 54.840 0.054 0.000 0.747 199 L CB -0.731 41.267 42.059 -0.101 0.000 0.896 199 L HN 0.473 nan 8.230 nan 0.000 0.432 200 E N 0.589 120.823 120.200 0.057 0.000 2.058 200 E HA -0.263 4.087 4.350 0.000 0.000 0.194 200 E C 2.228 178.892 176.600 0.108 0.000 0.997 200 E CA 1.334 57.772 56.400 0.063 0.000 0.801 200 E CB -0.012 29.710 29.700 0.036 0.000 0.746 200 E HN 0.448 nan 8.360 nan 0.000 0.450 201 A N 1.083 123.980 122.820 0.129 0.000 1.902 201 A HA -0.149 4.171 4.320 0.000 0.000 0.217 201 A C 2.233 179.848 177.584 0.053 0.000 1.181 201 A CA 1.210 53.316 52.037 0.115 0.000 0.623 201 A CB -0.684 18.486 19.000 0.283 0.000 0.818 201 A HN 0.331 nan 8.150 nan 0.000 0.443 202 L N -2.252 119.019 121.223 0.079 0.000 2.131 202 L HA -0.186 4.154 4.340 0.000 0.000 0.210 202 L C 2.560 179.392 176.870 -0.063 0.000 1.092 202 L CA 1.024 55.867 54.840 0.004 0.000 0.759 202 L CB -0.327 41.780 42.059 0.080 0.000 0.903 202 L HN 0.628 nan 8.230 nan 0.000 0.435 203 W N -0.765 120.472 121.300 -0.104 0.000 2.812 203 W HA 0.099 4.759 4.660 0.000 0.000 0.263 203 W C 2.482 178.934 176.519 -0.112 0.000 1.284 203 W CA 0.501 57.782 57.345 -0.106 0.000 1.430 203 W CB 0.071 29.460 29.460 -0.118 0.000 1.088 203 W HN 0.155 nan 8.180 nan 0.000 0.623 204 A N 1.803 124.661 122.820 0.063 0.000 1.940 204 A HA -0.244 4.076 4.320 0.000 0.000 0.221 204 A C -0.399 177.167 177.584 -0.030 0.000 1.190 204 A CA 1.973 54.006 52.037 -0.007 0.000 0.647 204 A CB -2.021 16.972 19.000 -0.012 0.000 0.821 204 A HN 0.110 nan 8.150 nan 0.000 0.457 205 P HA -0.065 nan 4.420 nan 0.000 0.225 205 P C 1.108 178.378 177.300 -0.050 0.000 1.148 205 P CA 1.547 64.610 63.100 -0.062 0.000 0.779 205 P CB -0.160 31.483 31.700 -0.095 0.000 0.780 206 V N -5.513 114.369 119.914 -0.053 0.000 3.578 206 V HA 0.214 4.334 4.120 0.000 0.000 0.290 206 V C 0.558 176.690 176.094 0.062 0.000 1.376 206 V CA -0.027 62.268 62.300 -0.009 0.000 1.083 206 V CB -0.944 30.855 31.823 -0.039 0.000 0.911 206 V HN -0.119 nan 8.190 nan 0.000 0.433 207 L N 3.543 124.784 121.223 0.030 0.000 2.325 207 L HA 0.416 4.756 4.340 0.000 0.000 0.284 207 L C 0.935 177.899 176.870 0.157 0.000 1.089 207 L CA 0.093 54.945 54.840 0.020 0.000 0.836 207 L CB 0.893 42.782 42.059 -0.284 0.000 1.184 207 L HN 0.404 nan 8.230 nan 0.000 0.444 208 T N 0.162 114.908 114.554 0.320 0.000 2.816 208 T HA 0.719 5.069 4.350 0.000 0.000 0.282 208 T C 0.519 175.361 174.700 0.237 0.000 0.993 208 T CA 0.040 62.268 62.100 0.213 0.000 0.994 208 T CB 1.806 70.756 68.868 0.137 0.000 1.025 208 T HN 0.974 nan 8.240 nan 0.000 0.529 209 G N 1.308 110.181 108.800 0.121 0.000 2.661 209 G HA2 0.167 4.127 3.960 0.000 0.000 0.685 209 G HA3 0.167 4.127 3.960 0.000 0.000 0.685 209 G C -2.451 172.502 174.900 0.088 0.000 1.298 209 G CA -0.671 44.485 45.100 0.093 0.000 0.855 209 G HN 0.937 nan 8.290 nan 0.000 0.560 219 L N 1.451 122.563 121.223 -0.184 0.000 2.461 219 L HA 0.317 4.657 4.340 0.000 0.000 0.272 219 L C -1.872 174.916 176.870 -0.136 0.000 1.197 219 L CA -1.553 53.108 54.840 -0.298 0.000 0.836 219 L CB 0.251 42.063 42.059 -0.411 0.000 1.105 219 L HN 0.345 nan 8.230 nan 0.000 0.477 220 P HA 0.118 nan 4.420 nan 0.000 0.268 220 P C -2.169 175.092 177.300 -0.065 0.000 1.204 220 P CA -1.151 61.939 63.100 -0.016 0.000 0.768 220 P CB 0.231 31.964 31.700 0.056 0.000 0.842 221 P HA -0.154 nan 4.420 nan 0.000 0.219 221 P C 1.379 178.625 177.300 -0.090 0.000 1.150 221 P CA 1.038 64.088 63.100 -0.082 0.000 0.814 221 P CB 0.213 31.876 31.700 -0.062 0.000 0.787 222 E N 0.426 120.589 120.200 -0.062 0.000 2.028 222 E HA -0.136 4.214 4.350 0.000 0.000 0.191 222 E C -0.638 175.919 176.600 -0.072 0.000 0.988 222 E CA 1.993 58.358 56.400 -0.059 0.000 0.799 222 E CB -1.910 27.769 29.700 -0.034 0.000 0.755 222 E HN 0.151 nan 8.360 nan 0.000 0.447 223 P HA -0.146 nan 4.420 nan 0.000 0.215 223 P C 1.100 178.324 177.300 -0.127 0.000 1.153 223 P CA 2.284 65.343 63.100 -0.069 0.000 0.853 223 P CB -0.266 31.415 31.700 -0.031 0.000 0.788 224 A N 0.140 122.861 122.820 -0.165 0.000 1.883 224 A HA -0.179 4.141 4.320 0.000 0.000 0.217 224 A C 2.371 179.795 177.584 -0.267 0.000 1.186 224 A CA 2.449 54.352 52.037 -0.223 0.000 0.624 224 A CB -1.666 17.200 19.000 -0.224 0.000 0.822 224 A HN 0.206 nan 8.150 nan 0.000 0.444 225 A N -0.286 122.399 122.820 -0.225 0.000 1.883 225 A HA -0.191 4.129 4.320 0.000 0.000 0.217 225 A C 2.249 179.713 177.584 -0.199 0.000 1.186 225 A CA 1.612 53.509 52.037 -0.234 0.000 0.624 225 A CB -0.509 18.392 19.000 -0.166 0.000 0.822 225 A HN 0.569 nan 8.150 nan 0.000 0.444 226 R N -1.308 119.106 120.500 -0.143 0.000 2.096 226 R HA -0.103 4.237 4.340 0.000 0.000 0.235 226 R C 2.040 178.272 176.300 -0.114 0.000 1.127 226 R CA 1.350 57.386 56.100 -0.107 0.000 0.968 226 R CB -0.529 29.729 30.300 -0.071 0.000 0.861 226 R HN 0.459 nan 8.270 nan 0.000 0.440 227 L N 1.326 122.464 121.223 -0.142 0.000 2.056 227 L HA -0.098 4.242 4.340 0.000 0.000 0.207 227 L C 2.143 178.911 176.870 -0.169 0.000 1.078 227 L CA 1.587 56.349 54.840 -0.131 0.000 0.749 227 L CB -0.398 41.583 42.059 -0.131 0.000 0.901 227 L HN 0.007 nan 8.230 nan 0.000 0.433 228 R N -0.387 119.916 120.500 -0.327 0.000 2.091 228 R HA -0.199 4.141 4.340 0.000 0.000 0.238 228 R C 2.095 178.278 176.300 -0.195 0.000 1.136 228 R CA 1.844 57.667 56.100 -0.463 0.000 0.959 228 R CB -0.338 29.459 30.300 -0.839 0.000 0.856 228 R HN 0.534 nan 8.270 nan 0.000 0.437 229 E N 0.593 120.699 120.200 -0.156 0.000 2.047 229 E HA -0.159 4.191 4.350 0.000 0.000 0.191 229 E C 2.115 178.702 176.600 -0.022 0.000 0.987 229 E CA 0.974 57.328 56.400 -0.077 0.000 0.799 229 E CB -0.095 29.561 29.700 -0.074 0.000 0.752 229 E HN 0.251 nan 8.360 nan 0.000 0.449 230 L N 0.280 121.493 121.223 -0.016 0.000 2.042 230 L HA -0.227 4.113 4.340 0.000 0.000 0.210 230 L C 2.572 179.451 176.870 0.015 0.000 1.076 230 L CA 1.167 56.027 54.840 0.033 0.000 0.749 230 L CB -0.316 41.751 42.059 0.013 0.000 0.893 230 L HN 0.234 nan 8.230 nan 0.000 0.432 231 M N -1.003 118.590 119.600 -0.012 0.000 2.175 231 M HA -0.150 4.330 4.480 0.000 0.000 0.264 231 M C 2.463 178.744 176.300 -0.031 0.000 1.063 231 M CA 1.625 56.909 55.300 -0.026 0.000 1.119 231 M CB -0.459 32.156 32.600 0.025 0.000 1.377 231 M HN 0.313 nan 8.290 nan 0.000 0.415 232 A N 0.315 123.140 122.820 0.008 0.000 1.969 232 A HA 0.042 4.362 4.320 0.000 0.000 0.218 232 A C 2.145 179.749 177.584 0.033 0.000 1.169 232 A CA 1.697 53.746 52.037 0.019 0.000 0.635 232 A CB -0.637 18.386 19.000 0.037 0.000 0.810 232 A HN 0.494 nan 8.150 nan 0.000 0.445 233 A N -0.208 122.645 122.820 0.055 0.000 2.278 233 A HA 0.189 4.509 4.320 0.000 0.000 0.212 233 A C 0.787 178.435 177.584 0.106 0.000 1.213 233 A CA 0.104 52.206 52.037 0.109 0.000 0.840 233 A CB -0.796 18.315 19.000 0.186 0.000 0.866 233 A HN 0.538 nan 8.150 nan 0.000 0.489 234 N N 0.561 119.283 118.700 0.037 0.000 2.357 234 N HA 0.029 4.769 4.740 0.000 0.000 0.257 234 N C 0.611 176.146 175.510 0.041 0.000 1.250 234 N CA 0.387 53.440 53.050 0.005 0.000 0.862 234 N CB 0.211 38.672 38.487 -0.043 0.000 1.066 234 N HN 0.286 nan 8.380 nan 0.000 0.468 235 L N 2.570 123.813 121.223 0.034 0.000 2.529 235 L HA 0.120 4.460 4.340 0.000 0.000 0.223 235 L C 0.296 177.220 176.870 0.089 0.000 1.113 235 L CA 0.200 55.079 54.840 0.064 0.000 0.861 235 L CB -0.109 41.978 42.059 0.048 0.000 1.012 235 L HN 0.524 nan 8.230 nan 0.000 0.461 236 L N 1.357 122.631 121.223 0.086 0.000 2.358 236 L HA 0.222 4.562 4.340 0.000 0.000 0.274 236 L C 0.647 177.581 176.870 0.107 0.000 1.136 236 L CA 0.112 55.048 54.840 0.160 0.000 0.970 236 L CB 0.131 42.281 42.059 0.152 0.000 1.314 236 L HN 0.140 nan 8.230 nan 0.000 0.427 237 R N 1.290 121.886 120.500 0.160 0.000 2.696 237 R HA 0.103 4.443 4.340 0.000 0.000 0.355 237 R C 0.937 177.291 176.300 0.090 0.000 1.138 237 R CA -0.117 56.054 56.100 0.119 0.000 1.059 237 R CB 0.168 30.555 30.300 0.145 0.000 1.380 237 R HN 0.637 nan 8.270 nan 0.000 0.578 238 H N -1.725 117.388 119.070 0.072 0.000 2.652 238 H HA 0.217 4.773 4.556 -0.000 0.000 0.274 238 H C 1.175 176.528 175.328 0.042 0.000 1.021 238 H CA -0.252 55.823 56.048 0.046 0.000 1.187 238 H CB 0.449 30.230 29.762 0.032 0.000 1.505 238 H HN 0.088 nan 8.280 nan 0.000 0.530 239 R N 0.216 120.531 120.500 -0.308 0.000 1.776 239 R HA 0.168 4.508 4.340 0.000 0.000 0.146 239 R C 1.270 177.532 176.300 -0.063 0.000 2.057 239 R CA -0.130 55.861 56.100 -0.183 0.000 1.641 239 R CB 0.092 30.232 30.300 -0.267 0.000 1.256 239 R HN 0.081 nan 8.270 nan 0.000 0.478 240 L N 1.385 122.583 121.223 -0.041 0.000 2.270 240 L HA 0.259 4.599 4.340 0.000 0.000 0.210 240 L C 2.246 178.972 176.870 -0.239 0.000 1.104 240 L CA 1.550 56.342 54.840 -0.079 0.000 0.804 240 L CB -0.501 41.459 42.059 -0.165 0.000 0.937 240 L HN 0.548 nan 8.230 nan 0.000 0.450 241 A N 0.456 123.169 122.820 -0.179 0.000 1.908 241 A HA -0.127 4.193 4.320 0.000 0.000 0.218 241 A C -0.046 177.461 177.584 -0.129 0.000 1.181 241 A CA 1.681 53.592 52.037 -0.210 0.000 0.627 241 A CB -1.793 17.328 19.000 0.201 0.000 0.818 241 A HN 0.310 nan 8.150 nan 0.000 0.445 242 P HA -0.108 nan 4.420 nan 0.000 0.219 242 P C 0.676 177.899 177.300 -0.128 0.000 1.146 242 P CA 1.277 64.339 63.100 -0.063 0.000 0.808 242 P CB -0.014 31.667 31.700 -0.032 0.000 0.779 243 D N -2.769 117.513 120.400 -0.196 0.000 2.354 243 D HA 0.092 4.732 4.640 0.000 0.000 0.209 243 D C 1.098 177.028 176.300 -0.617 0.000 1.015 243 D CA 0.713 54.499 54.000 -0.356 0.000 0.867 243 D CB 0.156 40.728 40.800 -0.379 0.000 0.933 243 D HN 0.215 nan 8.370 nan 0.000 0.520 244 F N 1.025 120.715 119.950 -0.432 0.000 2.637 244 F HA 0.270 4.797 4.527 -0.000 0.000 0.284 244 F C 1.214 176.869 175.800 -0.242 0.000 1.105 244 F CA -0.256 57.466 58.000 -0.463 0.000 1.356 244 F CB 0.173 38.568 39.000 -1.008 0.000 1.096 244 F HN -0.262 nan 8.300 nan 0.000 0.616 245 A N 0.588 123.395 122.820 -0.022 0.000 2.388 245 A HA 0.594 4.914 4.320 0.000 0.000 0.257 245 A C 0.286 177.880 177.584 0.016 0.000 1.095 245 A CA 0.540 52.617 52.037 0.068 0.000 0.791 245 A CB 0.076 19.149 19.000 0.122 0.000 1.029 245 A HN 0.307 nan 8.150 nan 0.000 0.489 246 S N 0.139 115.859 115.700 0.033 0.000 2.703 246 S HA 0.333 4.803 4.470 0.000 0.000 0.273 246 S C 0.213 174.836 174.600 0.039 0.000 1.178 246 S CA 0.264 58.477 58.200 0.022 0.000 0.838 246 S CB 0.543 63.746 63.200 0.005 0.000 1.178 246 S HN 0.549 nan 8.310 nan 0.000 0.494 247 D N 0.535 120.956 120.400 0.035 0.000 2.263 247 D HA 0.123 4.763 4.640 0.000 0.000 0.208 247 D C 1.277 177.608 176.300 0.051 0.000 0.971 247 D CA 1.605 55.629 54.000 0.041 0.000 0.867 247 D CB -0.183 40.638 40.800 0.034 0.000 0.929 247 D HN 0.771 nan 8.370 nan 0.000 0.492 248 A N -1.015 121.839 122.820 0.056 0.000 2.535 248 A HA 0.712 5.032 4.320 0.000 0.000 0.273 248 A C 0.175 177.807 177.584 0.080 0.000 1.267 248 A CA 0.227 52.312 52.037 0.079 0.000 0.940 248 A CB 0.246 19.302 19.000 0.094 0.000 1.101 248 A HN 0.209 nan 8.150 nan 0.000 0.521 249 A N -0.719 122.126 122.820 0.042 0.000 2.513 249 A HA 0.636 4.956 4.320 0.000 0.000 0.296 249 A C -0.422 177.199 177.584 0.061 0.000 1.052 249 A CA -0.273 51.756 52.037 -0.014 0.000 0.714 249 A CB 0.584 19.483 19.000 -0.167 0.000 1.279 249 A HN 0.077 nan 8.150 nan 0.000 0.397 250 T N 2.837 117.448 114.554 0.094 0.000 2.875 250 T HA 0.559 4.909 4.350 0.000 0.000 0.284 250 T C -0.752 174.100 174.700 0.253 0.000 0.995 250 T CA -0.119 62.075 62.100 0.157 0.000 1.060 250 T CB 0.805 69.755 68.868 0.137 0.000 0.967 250 T HN 0.615 nan 8.240 nan 0.000 0.476 251 W N 2.469 123.786 121.300 0.028 0.000 2.619 251 W HA 0.524 5.184 4.660 0.000 0.000 0.327 251 W C -1.282 175.246 176.519 0.014 0.000 1.027 251 W CA -0.731 56.615 57.345 0.003 0.000 1.233 251 W CB 1.517 30.994 29.460 0.027 0.000 1.370 251 W HN 0.494 nan 8.180 nan 0.000 0.453 252 S N 3.786 119.143 115.700 -0.571 0.000 2.519 252 S HA 0.640 5.110 4.470 0.000 0.000 0.309 252 S C -0.408 173.676 174.600 -0.861 0.000 1.100 252 S CA -0.521 57.403 58.200 -0.461 0.000 1.059 252 S CB 1.922 65.105 63.200 -0.027 0.000 1.008 252 S HN 0.514 nan 8.310 nan 0.000 0.478 253 S N 2.176 117.487 115.700 -0.648 0.000 2.643 253 S HA 0.795 5.265 4.470 0.000 0.000 0.270 253 S C -1.828 172.594 174.600 -0.296 0.000 1.166 253 S CA -0.988 56.830 58.200 -0.637 0.000 0.815 253 S CB 1.663 64.340 63.200 -0.872 0.000 1.139 253 S HN 0.456 nan 8.310 nan 0.000 0.472 254 K N 1.379 121.635 120.400 -0.241 0.000 2.471 254 K HA 0.618 4.938 4.320 0.000 0.000 0.252 254 K C -0.393 176.120 176.600 -0.146 0.000 0.938 254 K CA -0.059 56.131 56.287 -0.161 0.000 0.796 254 K CB 1.774 34.183 32.500 -0.152 0.000 1.161 254 K HN 0.983 nan 8.250 nan 0.000 0.425 255 T N -0.099 114.397 114.554 -0.097 0.000 2.902 255 T HA 0.812 5.162 4.350 0.000 0.000 0.280 255 T C 0.276 174.934 174.700 -0.070 0.000 0.992 255 T CA -0.730 61.323 62.100 -0.078 0.000 1.015 255 T CB 1.556 70.387 68.868 -0.062 0.000 1.044 255 T HN 0.561 nan 8.240 nan 0.000 0.520 256 G N 0.205 108.965 108.800 -0.065 0.000 2.701 256 G HA2 0.584 4.544 3.960 0.000 0.000 0.300 256 G HA3 0.584 4.544 3.960 0.000 0.000 0.300 256 G C -1.199 173.600 174.900 -0.169 0.000 1.410 256 G CA -0.782 44.266 45.100 -0.086 0.000 1.014 256 G HN 0.853 nan 8.290 nan 0.000 0.509 257 T N 1.367 115.845 114.554 -0.126 0.000 3.011 257 T HA 0.613 4.963 4.350 0.000 0.000 0.303 257 T C -1.393 173.246 174.700 -0.102 0.000 0.997 257 T CA -0.389 61.635 62.100 -0.127 0.000 1.007 257 T CB 1.535 70.380 68.868 -0.037 0.000 1.017 257 T HN 0.741 nan 8.240 nan 0.000 0.443 258 L N 4.650 125.797 121.223 -0.125 0.000 2.592 258 L HA 0.605 4.945 4.340 0.000 0.000 0.258 258 L C -0.061 176.762 176.870 -0.079 0.000 0.926 258 L CA -0.466 54.326 54.840 -0.079 0.000 0.885 258 L CB 1.019 43.042 42.059 -0.061 0.000 1.380 258 L HN 0.781 nan 8.230 nan 0.000 0.415 259 L N 1.502 122.693 121.223 -0.054 0.000 5.704 259 L HA -0.404 3.936 4.340 0.000 0.000 0.053 259 L C 0.706 177.546 176.870 -0.049 0.000 2.571 259 L CA 1.738 56.550 54.840 -0.047 0.000 1.641 259 L CB -0.897 41.131 42.059 -0.053 0.000 2.792 259 L HN 1.044 nan 8.230 nan 0.000 0.961 260 N N 0.774 119.446 118.700 -0.047 0.000 2.235 260 N HA 0.228 4.968 4.740 0.000 0.000 0.209 260 N C -0.349 175.130 175.510 -0.051 0.000 1.122 260 N CA 0.112 53.141 53.050 -0.035 0.000 0.845 260 N CB -0.224 38.255 38.487 -0.013 0.000 1.004 260 N HN 0.468 nan 8.380 nan 0.000 0.499 261 L N 0.832 121.992 121.223 -0.106 0.000 2.292 261 L HA 0.446 4.786 4.340 0.000 0.000 0.284 261 L C 0.199 176.880 176.870 -0.314 0.000 1.065 261 L CA -0.485 54.224 54.840 -0.218 0.000 0.806 261 L CB 0.841 42.707 42.059 -0.321 0.000 1.175 261 L HN -0.085 nan 8.230 nan 0.000 0.431 262 R N 2.547 122.869 120.500 -0.297 0.000 2.518 262 R HA 0.516 4.856 4.340 0.000 0.000 0.296 262 R C -1.398 174.865 176.300 -0.063 0.000 1.080 262 R CA -0.865 55.118 56.100 -0.194 0.000 0.922 262 R CB 1.621 31.895 30.300 -0.044 0.000 1.184 262 R HN 0.519 nan 8.270 nan 0.000 0.445 263 H N 0.981 119.989 119.070 -0.103 0.000 2.797 263 H HA 0.539 5.095 4.556 -0.000 0.000 0.372 263 H C -0.869 174.358 175.328 -0.168 0.000 1.168 263 H CA -1.081 54.865 56.048 -0.170 0.000 1.163 263 H CB 2.392 32.027 29.762 -0.213 0.000 1.778 263 H HN 0.581 nan 8.280 nan 0.000 0.551 264 E N 0.968 121.130 120.200 -0.064 0.000 2.354 264 E HA 0.447 4.797 4.350 0.000 0.000 0.283 264 E C -1.654 174.855 176.600 -0.152 0.000 0.938 264 E CA -0.729 55.617 56.400 -0.091 0.000 0.777 264 E CB 2.169 31.869 29.700 0.001 0.000 1.222 264 E HN 0.425 nan 8.360 nan 0.000 0.423 265 V N 0.591 120.372 119.914 -0.222 0.000 2.735 265 V HA 1.070 5.190 4.120 0.000 0.000 0.310 265 V C -0.140 175.756 176.094 -0.330 0.000 1.061 265 V CA 0.339 62.489 62.300 -0.250 0.000 0.913 265 V CB 1.314 32.927 31.823 -0.350 0.000 1.005 265 V HN 0.796 nan 8.190 nan 0.000 0.428 266 G N 1.686 110.238 108.800 -0.412 0.000 2.495 266 G HA2 0.600 4.560 3.960 0.000 0.000 0.294 266 G HA3 0.600 4.560 3.960 0.000 0.000 0.294 266 G C -1.975 172.446 174.900 -0.799 0.000 1.397 266 G CA -0.269 44.293 45.100 -0.898 0.000 0.790 266 G HN 1.267 nan 8.290 nan 0.000 0.486 267 V N 0.022 119.335 119.914 -1.002 0.000 2.531 267 V HA 0.635 4.755 4.120 0.000 0.000 0.301 267 V C -0.341 175.580 176.094 -0.290 0.000 1.034 267 V CA -0.849 61.022 62.300 -0.716 0.000 0.865 267 V CB 1.500 32.426 31.823 -1.494 0.000 0.995 267 V HN 0.860 nan 8.190 nan 0.000 0.424 268 V N 5.114 125.102 119.914 0.122 0.000 2.407 268 V HA 0.543 4.663 4.120 0.000 0.000 0.278 268 V C -0.129 176.055 176.094 0.150 0.000 1.037 268 V CA -0.035 62.441 62.300 0.294 0.000 0.900 268 V CB 1.585 33.663 31.823 0.427 0.000 0.983 268 V HN 0.999 nan 8.190 nan 0.000 0.459 269 E N 6.479 126.740 120.200 0.101 0.000 2.141 269 E HA 0.413 4.763 4.350 0.000 0.000 0.259 269 E C -0.893 175.760 176.600 0.088 0.000 0.883 269 E CA -0.579 55.902 56.400 0.134 0.000 0.744 269 E CB 0.906 30.708 29.700 0.169 0.000 1.150 269 E HN 0.752 nan 8.360 nan 0.000 0.420 270 H N 1.157 120.348 119.070 0.202 0.000 2.615 270 H HA 0.117 4.673 4.556 -0.000 0.000 0.363 270 H C 0.996 176.402 175.328 0.130 0.000 1.148 270 H CA -0.018 56.134 56.048 0.175 0.000 1.401 270 H CB 1.620 31.500 29.762 0.196 0.000 1.461 270 H HN 0.684 nan 8.280 nan 0.000 0.588 271 A N 2.066 125.018 122.820 0.220 0.000 2.070 271 A HA -0.185 4.135 4.320 0.000 0.000 0.220 271 A C 1.572 179.234 177.584 0.130 0.000 1.159 271 A CA 1.600 53.724 52.037 0.145 0.000 0.656 271 A CB -0.319 18.750 19.000 0.114 0.000 0.800 271 A HN 0.768 nan 8.150 nan 0.000 0.453 272 D N -2.627 117.864 120.400 0.151 0.000 2.340 272 D HA 0.285 4.925 4.640 0.000 0.000 0.220 272 D C 1.155 177.499 176.300 0.072 0.000 1.039 272 D CA 1.011 55.065 54.000 0.090 0.000 0.866 272 D CB -0.320 40.519 40.800 0.064 0.000 0.913 272 D HN 0.699 nan 8.370 nan 0.000 0.523 273 G N -0.498 108.375 108.800 0.120 0.000 2.218 273 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 273 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 273 G C 0.142 175.110 174.900 0.113 0.000 0.994 273 G CA -0.158 44.998 45.100 0.092 0.000 0.637 273 G HN 0.411 nan 8.290 nan 0.000 0.505 274 Q N 0.081 119.955 119.800 0.125 0.000 2.392 274 Q HA 0.495 4.835 4.340 0.000 0.000 0.262 274 Q C -0.366 175.737 176.000 0.171 0.000 1.003 274 Q CA 0.405 56.253 55.803 0.074 0.000 0.888 274 Q CB 1.969 30.731 28.738 0.040 0.000 1.260 274 Q HN 0.277 nan 8.270 nan 0.000 0.435 275 V N 3.554 123.424 119.914 -0.072 0.000 2.623 275 V HA 0.453 4.573 4.120 0.000 0.000 0.304 275 V C -1.174 174.691 176.094 -0.381 0.000 1.054 275 V CA -0.652 61.611 62.300 -0.062 0.000 0.882 275 V CB 1.181 32.990 31.823 -0.023 0.000 1.002 275 V HN 0.561 nan 8.190 nan 0.000 0.424 276 F N 2.451 122.442 119.950 0.069 0.000 2.540 276 F HA 0.813 5.340 4.527 0.000 0.000 0.317 276 F C 0.467 176.212 175.800 -0.092 0.000 1.104 276 F CA -0.665 57.356 58.000 0.035 0.000 0.913 276 F CB 2.030 41.116 39.000 0.144 0.000 1.170 276 F HN 0.564 nan 8.300 nan 0.000 0.450 277 A N 2.469 125.309 122.820 0.032 0.000 2.310 277 A HA 0.804 5.124 4.320 0.000 0.000 0.299 277 A C -1.015 176.580 177.584 0.019 0.000 1.147 277 A CA -0.541 51.444 52.037 -0.086 0.000 0.818 277 A CB 0.766 19.689 19.000 -0.128 0.000 1.096 277 A HN 0.569 nan 8.150 nan 0.000 0.495 278 V N 1.238 121.135 119.914 -0.028 0.000 2.577 278 V HA 0.710 4.830 4.120 0.000 0.000 0.303 278 V C 0.097 176.168 176.094 -0.037 0.000 1.042 278 V CA -0.206 62.089 62.300 -0.007 0.000 0.872 278 V CB 1.489 33.264 31.823 -0.080 0.000 0.998 278 V HN 1.281 nan 8.190 nan 0.000 0.423 279 A N 4.380 127.179 122.820 -0.035 0.000 2.343 279 A HA 0.892 5.212 4.320 0.000 0.000 0.308 279 A C -1.160 176.307 177.584 -0.196 0.000 1.092 279 A CA -0.554 51.424 52.037 -0.099 0.000 0.751 279 A CB 1.802 20.785 19.000 -0.028 0.000 1.203 279 A HN 0.694 nan 8.150 nan 0.000 0.452 280 V N 3.643 123.369 119.914 -0.314 0.000 2.443 280 V HA 0.484 4.604 4.120 0.000 0.000 0.293 280 V C -1.118 174.687 176.094 -0.483 0.000 1.021 280 V CA -0.287 61.651 62.300 -0.603 0.000 0.848 280 V CB 1.231 32.751 31.823 -0.505 0.000 0.998 280 V HN 0.740 nan 8.190 nan 0.000 0.424 281 L N 5.110 126.014 121.223 -0.531 0.000 2.356 281 L HA 0.822 5.162 4.340 0.000 0.000 0.277 281 L C 0.216 176.981 176.870 -0.175 0.000 0.996 281 L CA 0.052 54.624 54.840 -0.445 0.000 0.822 281 L CB 2.277 43.937 42.059 -0.664 0.000 1.256 281 L HN 0.838 nan 8.230 nan 0.000 0.413 282 T N -0.663 113.976 114.554 0.140 0.000 2.906 282 T HA 0.870 5.220 4.350 0.000 0.000 0.295 282 T C -0.951 173.844 174.700 0.159 0.000 1.075 282 T CA -0.837 61.335 62.100 0.120 0.000 1.005 282 T CB 2.214 71.145 68.868 0.104 0.000 1.136 282 T HN 0.604 nan 8.240 nan 0.000 0.498 283 E N 0.579 120.848 120.200 0.115 0.000 2.293 283 E HA 0.598 4.948 4.350 0.000 0.000 0.270 283 E C -1.102 175.535 176.600 0.062 0.000 0.879 283 E CA -1.035 55.410 56.400 0.076 0.000 0.756 283 E CB 2.072 31.817 29.700 0.075 0.000 1.208 283 E HN 0.525 nan 8.360 nan 0.000 0.428 284 S N 1.457 117.179 115.700 0.038 0.000 2.509 284 S HA 0.154 4.624 4.470 0.000 0.000 0.297 284 S C 0.097 174.711 174.600 0.023 0.000 1.118 284 S CA -0.381 57.837 58.200 0.030 0.000 1.074 284 S CB 1.480 64.692 63.200 0.020 0.000 1.038 284 S HN 0.554 nan 8.310 nan 0.000 0.498 285 Q N 1.851 121.660 119.800 0.015 0.000 2.360 285 Q HA 0.288 4.628 4.340 0.000 0.000 0.202 285 Q C -0.360 175.642 176.000 0.002 0.000 0.915 285 Q CA 0.163 55.972 55.803 0.011 0.000 0.943 285 Q CB 0.514 29.253 28.738 0.001 0.000 1.064 285 Q HN 0.489 nan 8.270 nan 0.000 0.511 286 V N 2.124 122.038 119.914 -0.000 0.000 2.383 286 V HA 0.129 4.249 4.120 0.000 0.000 0.275 286 V C -1.614 174.481 176.094 0.001 0.000 1.036 286 V CA -1.321 60.977 62.300 -0.003 0.000 0.889 286 V CB 1.319 33.139 31.823 -0.006 0.000 0.985 286 V HN 0.112 nan 8.190 nan 0.000 0.459 287 P HA -0.071 nan 4.420 nan 0.000 0.218 287 P C 0.608 177.907 177.300 -0.002 0.000 1.148 287 P CA 0.898 63.999 63.100 0.001 0.000 0.822 287 P CB 0.140 31.841 31.700 0.002 0.000 0.784 288 A N 0.538 123.356 122.820 -0.003 0.000 2.520 288 A HA -0.035 4.285 4.320 0.000 0.000 0.245 288 A C 1.303 178.884 177.584 -0.006 0.000 1.072 288 A CA 0.201 52.236 52.037 -0.004 0.000 0.761 288 A CB -0.148 18.849 19.000 -0.004 0.000 1.004 288 A HN 0.039 nan 8.150 nan 0.000 0.499 289 D N 1.144 121.538 120.400 -0.009 0.000 2.144 289 D HA -0.051 4.589 4.640 0.000 0.000 0.200 289 D C 0.657 176.950 176.300 -0.012 0.000 0.978 289 D CA 1.545 55.537 54.000 -0.013 0.000 0.833 289 D CB 0.097 40.887 40.800 -0.017 0.000 0.961 289 D HN 0.428 nan 8.370 nan 0.000 0.470 290 S N 0.471 116.164 115.700 -0.011 0.000 2.464 290 S HA 0.192 4.662 4.470 0.000 0.000 0.313 290 S C -0.321 174.279 174.600 -0.001 0.000 1.078 290 S CA -0.334 57.859 58.200 -0.010 0.000 1.096 290 S CB 0.074 63.265 63.200 -0.015 0.000 1.032 290 S HN 0.012 nan 8.310 nan 0.000 0.498 291 Q N 5.037 124.842 119.800 0.008 0.000 3.122 291 Q HA 0.225 4.565 4.340 0.000 0.000 0.282 291 Q C -1.850 174.166 176.000 0.027 0.000 0.947 291 Q CA -1.706 54.105 55.803 0.014 0.000 0.812 291 Q CB 1.450 30.197 28.738 0.015 0.000 1.333 291 Q HN 0.493 nan 8.270 nan 0.000 0.430 292 P HA -0.164 nan 4.420 nan 0.000 0.218 292 P C 1.205 178.524 177.300 0.032 0.000 1.149 292 P CA 1.232 64.353 63.100 0.035 0.000 0.817 292 P CB 0.324 32.038 31.700 0.024 0.000 0.785 293 G N 0.671 109.484 108.800 0.021 0.000 2.418 293 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 293 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 293 G C 1.841 176.756 174.900 0.024 0.000 1.158 293 G CA 1.045 46.155 45.100 0.017 0.000 0.771 293 G HN 0.356 nan 8.290 nan 0.000 0.545 294 A N 1.055 123.892 122.820 0.029 0.000 1.908 294 A HA -0.059 4.261 4.320 0.000 0.000 0.218 294 A C 2.236 179.854 177.584 0.056 0.000 1.181 294 A CA 1.978 54.040 52.037 0.042 0.000 0.627 294 A CB -0.335 18.688 19.000 0.039 0.000 0.818 294 A HN 0.359 nan 8.150 nan 0.000 0.445 295 E N 0.131 120.364 120.200 0.055 0.000 2.058 295 E HA -0.185 4.165 4.350 0.000 0.000 0.194 295 E C 2.348 178.978 176.600 0.051 0.000 0.997 295 E CA 1.289 57.726 56.400 0.061 0.000 0.801 295 E CB -0.691 29.057 29.700 0.080 0.000 0.746 295 E HN 0.596 nan 8.360 nan 0.000 0.450 296 A N 1.680 124.523 122.820 0.038 0.000 1.902 296 A HA -0.162 4.158 4.320 0.000 0.000 0.217 296 A C 2.271 179.868 177.584 0.023 0.000 1.181 296 A CA 1.382 53.431 52.037 0.020 0.000 0.623 296 A CB -0.618 18.388 19.000 0.009 0.000 0.818 296 A HN 0.229 nan 8.150 nan 0.000 0.443 297 L N 0.449 121.692 121.223 0.034 0.000 1.994 297 L HA -0.185 4.155 4.340 0.000 0.000 0.208 297 L C 2.633 179.550 176.870 0.078 0.000 1.071 297 L CA 2.859 57.722 54.840 0.037 0.000 0.745 297 L CB -0.705 41.376 42.059 0.036 0.000 0.892 297 L HN 0.636 nan 8.230 nan 0.000 0.431 298 M N -1.753 117.930 119.600 0.138 0.000 2.159 298 M HA -0.040 4.440 4.480 0.000 0.000 0.263 298 M C 2.121 178.576 176.300 0.258 0.000 1.063 298 M CA 1.893 57.362 55.300 0.282 0.000 1.110 298 M CB -1.040 31.726 32.600 0.276 0.000 1.374 298 M HN 0.194 nan 8.290 nan 0.000 0.411 299 A N 0.750 123.653 122.820 0.138 0.000 1.902 299 A HA -0.215 4.105 4.320 0.000 0.000 0.217 299 A C 2.284 179.902 177.584 0.057 0.000 1.181 299 A CA 1.960 54.065 52.037 0.112 0.000 0.623 299 A CB -0.997 18.024 19.000 0.036 0.000 0.818 299 A HN 0.752 nan 8.150 nan 0.000 0.443 300 Q N -0.054 119.751 119.800 0.007 0.000 2.084 300 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 300 Q C 2.009 177.988 176.000 -0.034 0.000 0.978 300 Q CA 2.117 57.892 55.803 -0.046 0.000 0.844 300 Q CB -0.250 28.461 28.738 -0.046 0.000 0.898 300 Q HN 0.409 nan 8.270 nan 0.000 0.426 301 V N 1.295 121.207 119.914 -0.003 0.000 2.287 301 V HA -0.302 3.818 4.120 0.000 0.000 0.248 301 V C 2.498 178.608 176.094 0.026 0.000 1.053 301 V CA 1.944 64.203 62.300 -0.070 0.000 1.027 301 V CB -1.211 30.456 31.823 -0.259 0.000 0.646 301 V HN 0.534 nan 8.190 nan 0.000 0.447 302 A N -0.228 122.728 122.820 0.227 0.000 1.908 302 A HA -0.278 4.042 4.320 0.000 0.000 0.218 302 A C 2.435 180.190 177.584 0.286 0.000 1.181 302 A CA 2.164 54.403 52.037 0.336 0.000 0.627 302 A CB -0.616 18.633 19.000 0.415 0.000 0.818 302 A HN 0.471 nan 8.150 nan 0.000 0.445 303 R N -0.432 120.115 120.500 0.079 0.000 2.081 303 R HA -0.122 4.218 4.340 0.000 0.000 0.235 303 R C 2.402 178.606 176.300 -0.161 0.000 1.131 303 R CA 1.577 57.510 56.100 -0.278 0.000 0.960 303 R CB -0.252 29.731 30.300 -0.528 0.000 0.856 303 R HN 0.549 nan 8.270 nan 0.000 0.436 304 R N 0.203 120.640 120.500 -0.104 0.000 2.096 304 R HA -0.097 4.243 4.340 0.000 0.000 0.235 304 R C 2.434 178.690 176.300 -0.075 0.000 1.127 304 R CA 1.329 57.373 56.100 -0.092 0.000 0.968 304 R CB -0.349 29.901 30.300 -0.083 0.000 0.861 304 R HN 0.254 nan 8.270 nan 0.000 0.440 305 L N 0.321 121.518 121.223 -0.044 0.000 2.017 305 L HA -0.198 4.142 4.340 0.000 0.000 0.208 305 L C 2.872 179.698 176.870 -0.073 0.000 1.073 305 L CA 1.235 56.053 54.840 -0.036 0.000 0.745 305 L CB -0.500 41.569 42.059 0.018 0.000 0.894 305 L HN 0.151 nan 8.230 nan 0.000 0.432 306 R N 0.576 121.027 120.500 -0.082 0.000 2.073 306 R HA -0.186 4.154 4.340 0.000 0.000 0.234 306 R C 1.781 177.874 176.300 -0.345 0.000 1.134 306 R CA 2.091 58.020 56.100 -0.286 0.000 0.952 306 R CB -0.634 29.575 30.300 -0.153 0.000 0.850 306 R HN 0.341 nan 8.270 nan 0.000 0.433 307 D N 0.112 120.386 120.400 -0.210 0.000 2.123 307 D HA -0.190 4.450 4.640 0.000 0.000 0.196 307 D C 1.973 178.219 176.300 -0.091 0.000 0.992 307 D CA 1.167 55.074 54.000 -0.155 0.000 0.833 307 D CB -0.246 40.481 40.800 -0.122 0.000 0.954 307 D HN 0.101 nan 8.370 nan 0.000 0.455 308 R N 0.700 121.158 120.500 -0.069 0.000 2.081 308 R HA -0.012 4.328 4.340 0.000 0.000 0.235 308 R C 2.289 178.618 176.300 0.049 0.000 1.131 308 R CA 0.952 57.048 56.100 -0.007 0.000 0.960 308 R CB -0.794 29.491 30.300 -0.025 0.000 0.856 308 R HN 0.204 nan 8.270 nan 0.000 0.436 309 L N -0.200 121.020 121.223 -0.005 0.000 2.046 309 L HA -0.084 4.256 4.340 0.000 0.000 0.208 309 L C 2.726 179.737 176.870 0.235 0.000 1.077 309 L CA 1.743 56.650 54.840 0.112 0.000 0.747 309 L CB -0.439 41.697 42.059 0.128 0.000 0.896 309 L HN 0.222 nan 8.230 nan 0.000 0.432 310 R N 0.516 121.051 120.500 0.057 0.000 2.096 310 R HA -0.191 4.149 4.340 0.000 0.000 0.235 310 R C 2.064 178.424 176.300 0.099 0.000 1.127 310 R CA 1.585 57.752 56.100 0.112 0.000 0.968 310 R CB -0.017 30.225 30.300 -0.095 0.000 0.861 310 R HN 0.378 nan 8.270 nan 0.000 0.440 311 E N -0.370 119.881 120.200 0.085 0.000 2.208 311 E HA -0.153 4.197 4.350 0.000 0.000 0.193 311 E C -0.057 176.634 176.600 0.152 0.000 0.988 311 E CA 0.127 56.581 56.400 0.090 0.000 0.828 311 E CB -0.175 29.568 29.700 0.071 0.000 0.763 311 E HN 0.375 nan 8.360 nan 0.000 0.478 312 W N 5.177 126.480 121.300 0.004 0.000 2.712 312 W HA -0.092 4.568 4.660 -0.000 0.000 0.345 312 W C 0.527 176.990 176.519 -0.094 0.000 1.424 312 W CA 0.361 57.715 57.345 0.014 0.000 1.375 312 W CB -0.209 29.263 29.460 0.020 0.000 1.483 312 W HN 0.332 nan 8.180 nan 0.000 0.561 313 H N 0.000 118.872 119.070 -0.330 0.000 2.539 313 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 313 H CA 0.000 55.848 56.048 -0.334 0.000 1.023 313 H CB 0.000 29.455 29.762 -0.511 0.000 1.292 313 H HN 0.000 nan 8.280 nan 0.000 0.496