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 1ldp_1_H DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLGEP RYISVGYVDN KEFVRFDSDA ENPRYEPQAP DATA SEQUENCE WMEQEGPEYW ERITQIAKGQ EQWFRVNLRT LLGYYNQSAG GTHTLQWMYG DATA SEQUENCE cDVGSDGRLL RGYEQFAYDG CDYIALNEDL KTWTAADMAA QITRRKWEQA DATA SEQUENCE GAAEYYRAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.622 174.900 -0.463 0.000 0.946 1 G CA 0.000 44.977 45.100 -0.205 0.000 0.502 2 P HA 0.230 nan 4.420 nan 0.000 0.270 2 P C -0.583 176.377 177.300 -0.566 0.000 1.216 2 P CA 0.522 63.446 63.100 -0.294 0.000 0.788 2 P CB 0.247 31.863 31.700 -0.140 0.000 0.883 3 H N -1.663 117.409 119.070 0.002 0.000 2.947 3 H HA 0.616 5.172 4.556 -0.000 0.000 0.290 3 H C -0.712 174.625 175.328 0.015 0.000 1.430 3 H CA -0.654 55.400 56.048 0.011 0.000 1.189 3 H CB 1.806 31.576 29.762 0.014 0.000 1.875 3 H HN 0.446 nan 8.280 nan 0.000 0.568 4 S N 0.614 116.427 115.700 0.189 0.000 2.543 4 S HA 0.460 4.930 4.470 0.000 0.000 0.273 4 S C -0.893 173.786 174.600 0.132 0.000 1.152 4 S CA -0.920 57.348 58.200 0.114 0.000 0.910 4 S CB 2.076 65.338 63.200 0.103 0.000 1.105 4 S HN 0.592 nan 8.310 nan 0.000 0.465 5 M N 3.457 123.109 119.600 0.088 0.000 2.134 5 M HA 0.581 5.061 4.480 0.000 0.000 0.310 5 M C -1.300 174.996 176.300 -0.005 0.000 0.966 5 M CA -0.293 55.073 55.300 0.110 0.000 0.922 5 M CB 1.315 34.014 32.600 0.165 0.000 1.537 5 M HN 0.905 nan 8.290 nan 0.000 0.424 6 R N 2.863 123.345 120.500 -0.031 0.000 2.837 6 R HA 0.604 4.944 4.340 0.000 0.000 0.271 6 R C -2.012 174.092 176.300 -0.327 0.000 0.993 6 R CA -0.678 55.312 56.100 -0.182 0.000 0.931 6 R CB 2.402 32.685 30.300 -0.028 0.000 1.206 6 R HN 0.598 nan 8.270 nan 0.000 0.474 7 Y N 0.705 120.625 120.300 -0.634 0.000 2.391 7 Y HA 0.415 4.965 4.550 -0.000 0.000 0.341 7 Y C -0.829 174.634 175.900 -0.727 0.000 0.965 7 Y CA -0.741 56.973 58.100 -0.644 0.000 1.067 7 Y CB 1.455 39.247 38.460 -1.113 0.000 1.199 7 Y HN 0.430 nan 8.280 nan 0.000 0.450 8 F N 2.558 122.525 119.950 0.028 0.000 2.453 8 F HA 0.305 4.832 4.527 0.000 0.000 0.358 8 F C -0.147 175.693 175.800 0.067 0.000 1.129 8 F CA -1.037 56.999 58.000 0.061 0.000 1.200 8 F CB 0.716 39.803 39.000 0.145 0.000 1.431 8 F HN 0.380 nan 8.300 nan 0.000 0.503 9 E N 0.698 121.021 120.200 0.205 0.000 2.227 9 E HA 0.601 4.951 4.350 0.000 0.000 0.282 9 E C -0.612 176.089 176.600 0.167 0.000 1.015 9 E CA -0.611 55.903 56.400 0.191 0.000 0.823 9 E CB 1.682 31.595 29.700 0.354 0.000 1.081 9 E HN 0.215 nan 8.360 nan 0.000 0.396 10 T N 1.071 115.576 114.554 -0.082 0.000 2.926 10 T HA 0.688 5.038 4.350 0.000 0.000 0.289 10 T C -0.950 173.539 174.700 -0.351 0.000 1.054 10 T CA -0.767 61.246 62.100 -0.143 0.000 1.015 10 T CB 1.691 70.556 68.868 -0.006 0.000 1.167 10 T HN 0.656 nan 8.240 nan 0.000 0.526 11 A N 1.371 124.033 122.820 -0.264 0.000 2.381 11 A HA 0.721 5.041 4.320 0.000 0.000 0.299 11 A C -0.636 176.965 177.584 0.028 0.000 1.049 11 A CA -0.779 51.177 52.037 -0.135 0.000 0.715 11 A CB 0.998 19.907 19.000 -0.150 0.000 1.222 11 A HN 0.918 nan 8.150 nan 0.000 0.428 12 V N 0.706 120.646 119.914 0.043 0.000 2.417 12 V HA 0.701 4.821 4.120 0.000 0.000 0.291 12 V C 0.089 176.227 176.094 0.073 0.000 1.024 12 V CA -0.551 61.787 62.300 0.063 0.000 0.861 12 V CB 1.140 32.983 31.823 0.032 0.000 0.985 12 V HN 0.701 nan 8.190 nan 0.000 0.436 13 S N 5.034 120.786 115.700 0.087 0.000 2.488 13 S HA 0.432 4.902 4.470 0.000 0.000 0.278 13 S C 0.418 175.031 174.600 0.022 0.000 1.259 13 S CA -0.371 57.869 58.200 0.067 0.000 1.061 13 S CB 0.147 63.385 63.200 0.063 0.000 0.910 13 S HN 0.806 nan 8.310 nan 0.000 0.491 14 R N 3.174 123.692 120.500 0.030 0.000 2.881 14 R HA 0.188 4.529 4.340 0.000 0.000 0.331 14 R C -2.216 174.094 176.300 0.016 0.000 1.207 14 R CA -1.639 54.470 56.100 0.015 0.000 1.265 14 R CB 0.341 30.653 30.300 0.019 0.000 1.351 14 R HN 0.413 nan 8.270 nan 0.000 0.613 15 P HA -0.275 nan 4.420 nan 0.000 0.212 15 P C 1.512 178.819 177.300 0.012 0.000 1.128 15 P CA 2.025 65.134 63.100 0.015 0.000 0.961 15 P CB 0.122 31.825 31.700 0.005 0.000 0.782 16 G N -0.757 108.046 108.800 0.005 0.000 2.440 16 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 16 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 16 G C 1.548 176.452 174.900 0.007 0.000 1.154 16 G CA 0.803 45.906 45.100 0.005 0.000 0.767 16 G HN 0.211 nan 8.290 nan 0.000 0.552 17 L N -0.160 121.067 121.223 0.007 0.000 2.012 17 L HA 0.086 4.426 4.340 0.000 0.000 0.210 17 L C 2.500 179.378 176.870 0.013 0.000 1.073 17 L CA 1.553 56.398 54.840 0.008 0.000 0.748 17 L CB -0.276 41.787 42.059 0.007 0.000 0.891 17 L HN 0.504 nan 8.230 nan 0.000 0.431 18 G N -1.107 107.704 108.800 0.018 0.000 3.033 18 G HA2 -0.116 3.844 3.960 0.000 0.000 0.208 18 G HA3 -0.116 3.844 3.960 0.000 0.000 0.208 18 G C -0.084 174.835 174.900 0.032 0.000 1.006 18 G CA 0.059 45.172 45.100 0.022 0.000 0.808 18 G HN 0.305 nan 8.290 nan 0.000 0.499 19 E N 0.402 120.625 120.200 0.038 0.000 2.431 19 E HA 0.562 4.913 4.350 0.000 0.000 0.287 19 E C -3.058 173.580 176.600 0.063 0.000 1.032 19 E CA -1.075 55.357 56.400 0.053 0.000 0.839 19 E CB 1.973 31.707 29.700 0.058 0.000 1.218 19 E HN 0.092 nan 8.360 nan 0.000 0.424 20 P HA 0.284 nan 4.420 nan 0.000 0.274 20 P C -0.896 176.467 177.300 0.106 0.000 1.237 20 P CA -0.355 62.801 63.100 0.093 0.000 0.793 20 P CB 0.486 32.258 31.700 0.121 0.000 0.977 21 R N 2.520 123.069 120.500 0.082 0.000 3.785 21 R HA 0.161 4.501 4.340 0.000 0.000 0.255 21 R C -0.621 175.720 176.300 0.068 0.000 1.485 21 R CA -0.694 55.448 56.100 0.070 0.000 1.555 21 R CB -0.792 29.519 30.300 0.018 0.000 1.362 21 R HN 0.473 nan 8.270 nan 0.000 0.702 22 Y N 3.385 123.695 120.300 0.017 0.000 2.729 22 Y HA 0.111 4.661 4.550 -0.000 0.000 0.331 22 Y C -0.879 175.049 175.900 0.047 0.000 1.208 22 Y CA 0.321 58.399 58.100 -0.037 0.000 1.521 22 Y CB 0.275 38.758 38.460 0.038 0.000 1.233 22 Y HN 0.296 nan 8.280 nan 0.000 0.539 23 I N 6.479 126.663 120.570 -0.642 0.000 2.466 23 I HA 0.250 4.420 4.170 0.000 0.000 0.289 23 I C -0.338 175.419 176.117 -0.600 0.000 1.026 23 I CA -0.701 60.275 61.300 -0.541 0.000 1.078 23 I CB 1.820 39.664 38.000 -0.259 0.000 1.249 23 I HN 0.610 nan 8.210 nan 0.000 0.429 24 S N 5.040 120.412 115.700 -0.546 0.000 2.664 24 S HA 0.904 5.374 4.470 0.000 0.000 0.304 24 S C -0.767 173.704 174.600 -0.214 0.000 1.099 24 S CA -0.401 57.615 58.200 -0.307 0.000 1.003 24 S CB 1.656 64.718 63.200 -0.231 0.000 1.092 24 S HN 0.367 nan 8.310 nan 0.000 0.525 25 V N 0.453 120.327 119.914 -0.067 0.000 3.120 25 V HA 0.841 4.961 4.120 0.000 0.000 0.303 25 V C 0.049 176.102 176.094 -0.068 0.000 1.238 25 V CA -0.808 61.413 62.300 -0.133 0.000 1.008 25 V CB 1.519 33.290 31.823 -0.086 0.000 1.064 25 V HN 1.054 nan 8.190 nan 0.000 0.434 26 G N 0.653 109.182 108.800 -0.451 0.000 2.617 26 G HA2 0.747 4.707 3.960 0.000 0.000 0.306 26 G HA3 0.747 4.707 3.960 0.000 0.000 0.306 26 G C -2.062 172.387 174.900 -0.753 0.000 1.360 26 G CA -0.524 44.165 45.100 -0.686 0.000 0.983 26 G HN 0.501 nan 8.290 nan 0.000 0.496 27 Y N 0.192 120.450 120.300 -0.070 0.000 2.499 27 Y HA 0.569 5.119 4.550 -0.001 0.000 0.347 27 Y C 0.099 176.159 175.900 0.266 0.000 0.987 27 Y CA -1.057 57.159 58.100 0.192 0.000 1.044 27 Y CB 2.945 41.520 38.460 0.192 0.000 1.245 27 Y HN 0.529 nan 8.280 nan 0.000 0.461 28 V N -0.624 119.574 119.914 0.474 0.000 2.398 28 V HA 0.501 4.621 4.120 0.000 0.000 0.282 28 V C -1.246 175.027 176.094 0.299 0.000 1.014 28 V CA -1.264 61.231 62.300 0.325 0.000 0.838 28 V CB 0.981 32.953 31.823 0.250 0.000 1.018 28 V HN 0.852 nan 8.190 nan 0.000 0.432 29 D N 4.220 124.772 120.400 0.252 0.000 2.990 29 D HA -0.190 4.450 4.640 0.000 0.000 0.245 29 D C 0.883 177.301 176.300 0.198 0.000 1.120 29 D CA 1.333 55.453 54.000 0.199 0.000 0.838 29 D CB -1.021 39.906 40.800 0.211 0.000 1.000 29 D HN 0.985 nan 8.370 nan 0.000 0.420 30 N N -2.242 116.562 118.700 0.175 0.000 2.809 30 N HA -0.280 4.460 4.740 0.000 0.000 0.244 30 N C 0.234 175.951 175.510 0.344 0.000 1.018 30 N CA 1.489 54.616 53.050 0.129 0.000 0.917 30 N CB -0.527 37.962 38.487 0.004 0.000 1.130 30 N HN 0.429 nan 8.380 nan 0.000 0.591 31 K N 2.124 122.804 120.400 0.467 0.000 2.316 31 K HA 0.242 4.562 4.320 0.000 0.000 0.267 31 K C -0.358 176.564 176.600 0.536 0.000 1.025 31 K CA -0.333 56.265 56.287 0.518 0.000 0.896 31 K CB 0.865 33.651 32.500 0.476 0.000 1.124 31 K HN 0.141 nan 8.250 nan 0.000 0.451 32 E N 4.450 124.902 120.200 0.422 0.000 2.265 32 E HA -0.005 4.346 4.350 0.000 0.000 0.272 32 E C -0.218 176.413 176.600 0.051 0.000 1.067 32 E CA -0.043 56.349 56.400 -0.012 0.000 0.900 32 E CB 0.268 29.899 29.700 -0.115 0.000 1.017 32 E HN 0.647 nan 8.360 nan 0.000 0.431 33 F N 3.964 123.787 119.950 -0.212 0.000 2.724 33 F HA 0.247 4.775 4.527 0.001 0.000 0.306 33 F C -0.480 175.204 175.800 -0.195 0.000 1.100 33 F CA -0.424 57.418 58.000 -0.264 0.000 1.255 33 F CB 0.422 39.133 39.000 -0.481 0.000 1.072 33 F HN 0.089 nan 8.300 nan 0.000 0.589 34 V N -0.236 119.296 119.914 -0.637 0.000 2.851 34 V HA 0.679 4.799 4.120 0.000 0.000 0.307 34 V C -0.960 174.952 176.094 -0.303 0.000 1.129 34 V CA -1.175 60.924 62.300 -0.335 0.000 0.932 34 V CB 1.665 33.416 31.823 -0.121 0.000 1.024 34 V HN 0.469 nan 8.190 nan 0.000 0.426 35 R N 3.129 123.450 120.500 -0.299 0.000 2.604 35 R HA 0.721 5.061 4.340 0.000 0.000 0.281 35 R C -2.264 173.732 176.300 -0.506 0.000 1.020 35 R CA -0.538 55.338 56.100 -0.373 0.000 0.899 35 R CB 2.425 32.557 30.300 -0.281 0.000 1.205 35 R HN 0.817 nan 8.270 nan 0.000 0.450 36 F N 2.072 121.549 119.950 -0.788 0.000 2.509 36 F HA 0.532 5.059 4.527 -0.000 0.000 0.334 36 F C -0.777 174.748 175.800 -0.457 0.000 1.060 36 F CA -0.368 57.183 58.000 -0.748 0.000 0.997 36 F CB 1.840 40.250 39.000 -0.984 0.000 1.271 36 F HN 0.543 nan 8.300 nan 0.000 0.488 37 D N 1.341 121.185 120.400 -0.927 0.000 2.491 37 D HA 0.026 4.666 4.640 0.000 0.000 0.232 37 D C -0.375 175.663 176.300 -0.437 0.000 1.334 37 D CA 0.120 53.835 54.000 -0.475 0.000 0.909 37 D CB 1.030 41.594 40.800 -0.392 0.000 1.513 37 D HN 0.585 nan 8.370 nan 0.000 0.514 38 S N 0.911 116.566 115.700 -0.074 0.000 2.977 38 S HA -0.091 4.379 4.470 0.000 0.000 0.241 38 S C 0.773 175.383 174.600 0.017 0.000 0.994 38 S CA 0.343 58.616 58.200 0.122 0.000 1.054 38 S CB 0.175 63.621 63.200 0.411 0.000 0.818 38 S HN 0.427 nan 8.310 nan 0.000 0.534 39 D N -0.031 120.320 120.400 -0.082 0.000 2.514 39 D HA 0.332 4.972 4.640 0.000 0.000 0.225 39 D C 0.524 176.771 176.300 -0.089 0.000 1.159 39 D CA -0.020 53.946 54.000 -0.057 0.000 0.823 39 D CB 0.853 41.623 40.800 -0.051 0.000 1.097 39 D HN 0.527 nan 8.370 nan 0.000 0.519 40 A N 1.127 123.857 122.820 -0.151 0.000 2.371 40 A HA 0.132 4.452 4.320 0.000 0.000 0.257 40 A C 1.313 178.831 177.584 -0.110 0.000 1.089 40 A CA -0.160 51.786 52.037 -0.151 0.000 0.794 40 A CB 0.711 19.576 19.000 -0.226 0.000 1.029 40 A HN 0.174 nan 8.150 nan 0.000 0.488 41 E N 0.920 121.068 120.200 -0.086 0.000 2.187 41 E HA -0.218 4.132 4.350 0.000 0.000 0.199 41 E C 0.267 176.833 176.600 -0.056 0.000 1.004 41 E CA 1.258 57.623 56.400 -0.058 0.000 0.813 41 E CB 0.038 29.707 29.700 -0.051 0.000 0.736 41 E HN 0.680 nan 8.360 nan 0.000 0.468 42 N N 0.077 118.726 118.700 -0.085 0.000 2.519 42 N HA 0.213 4.953 4.740 0.000 0.000 0.286 42 N C -2.863 172.564 175.510 -0.139 0.000 1.079 42 N CA -1.740 51.264 53.050 -0.076 0.000 0.878 42 N CB 1.702 40.150 38.487 -0.065 0.000 1.375 42 N HN -0.158 nan 8.380 nan 0.000 0.514 43 P HA 0.253 nan 4.420 nan 0.000 0.271 43 P C -0.944 176.263 177.300 -0.154 0.000 1.233 43 P CA -0.075 62.862 63.100 -0.272 0.000 0.764 43 P CB 0.503 32.251 31.700 0.080 0.000 0.825 44 R N 2.714 123.004 120.500 -0.351 0.000 2.566 44 R HA 0.255 4.595 4.340 0.000 0.000 0.271 44 R C -1.223 174.981 176.300 -0.160 0.000 1.071 44 R CA -0.755 55.268 56.100 -0.129 0.000 0.915 44 R CB 1.195 31.384 30.300 -0.185 0.000 1.228 44 R HN 0.404 nan 8.270 nan 0.000 0.449 45 Y N 1.965 122.170 120.300 -0.158 0.000 2.594 45 Y HA 0.119 4.670 4.550 0.001 0.000 0.344 45 Y C 0.373 175.863 175.900 -0.684 0.000 1.185 45 Y CA 0.150 58.101 58.100 -0.249 0.000 1.565 45 Y CB 0.378 38.766 38.460 -0.120 0.000 1.415 45 Y HN 0.339 nan 8.280 nan 0.000 0.488 46 E N 5.198 125.156 120.200 -0.403 0.000 2.338 46 E HA 0.150 4.500 4.350 0.000 0.000 0.272 46 E C -2.382 174.057 176.600 -0.269 0.000 1.029 46 E CA -1.959 54.197 56.400 -0.406 0.000 0.872 46 E CB 0.405 29.942 29.700 -0.272 0.000 1.015 46 E HN 0.310 nan 8.360 nan 0.000 0.417 47 P HA 0.020 nan 4.420 nan 0.000 0.276 47 P C -0.252 177.030 177.300 -0.029 0.000 1.230 47 P CA -0.153 62.985 63.100 0.063 0.000 0.776 47 P CB 1.002 32.861 31.700 0.266 0.000 0.888 48 Q N 1.847 121.614 119.800 -0.054 0.000 2.252 48 Q HA 0.175 4.516 4.340 0.000 0.000 0.195 48 Q C 0.935 176.901 176.000 -0.057 0.000 0.974 48 Q CA 0.526 56.294 55.803 -0.058 0.000 0.846 48 Q CB -0.786 27.910 28.738 -0.070 0.000 0.943 48 Q HN 0.550 nan 8.270 nan 0.000 0.516 49 A N 2.292 125.030 122.820 -0.137 0.000 2.429 49 A HA 0.166 4.486 4.320 0.000 0.000 0.242 49 A C -1.581 175.849 177.584 -0.257 0.000 1.088 49 A CA -0.685 51.202 52.037 -0.251 0.000 0.784 49 A CB -0.253 18.192 19.000 -0.925 0.000 1.038 49 A HN 0.040 nan 8.150 nan 0.000 0.501 50 P HA -0.043 nan 4.420 nan 0.000 0.217 50 P C 1.267 178.587 177.300 0.033 0.000 1.153 50 P CA 1.045 64.167 63.100 0.036 0.000 0.843 50 P CB -0.116 31.678 31.700 0.157 0.000 0.794 51 W N -1.611 119.712 121.300 0.039 0.000 2.662 51 W HA 0.058 4.718 4.660 0.000 0.000 0.249 51 W C 0.632 177.157 176.519 0.010 0.000 1.251 51 W CA 0.354 57.707 57.345 0.012 0.000 1.277 51 W CB -1.487 27.963 29.460 -0.018 0.000 1.140 51 W HN -0.009 nan 8.180 nan 0.000 0.645 52 M N 0.832 120.272 119.600 -0.266 0.000 2.383 52 M HA 0.129 4.609 4.480 0.000 0.000 0.247 52 M C 1.542 177.851 176.300 0.015 0.000 1.117 52 M CA 0.713 55.904 55.300 -0.182 0.000 0.995 52 M CB -0.222 32.281 32.600 -0.161 0.000 1.480 52 M HN -0.105 nan 8.290 nan 0.000 0.485 53 E N -0.618 119.613 120.200 0.053 0.000 2.122 53 E HA -0.062 4.288 4.350 0.000 0.000 0.190 53 E C 1.187 177.810 176.600 0.038 0.000 0.977 53 E CA 0.553 57.025 56.400 0.120 0.000 0.820 53 E CB 0.110 29.876 29.700 0.110 0.000 0.770 53 E HN 0.520 nan 8.360 nan 0.000 0.462 54 Q N 0.565 120.373 119.800 0.012 0.000 2.594 54 Q HA -0.130 4.210 4.340 0.000 0.000 0.219 54 Q C 1.126 177.078 176.000 -0.079 0.000 0.980 54 Q CA 0.364 56.162 55.803 -0.009 0.000 0.962 54 Q CB 0.206 28.957 28.738 0.023 0.000 0.987 54 Q HN 0.203 nan 8.270 nan 0.000 0.553 55 E N -0.317 119.770 120.200 -0.188 0.000 2.045 55 E HA 0.110 4.461 4.350 0.000 0.000 0.190 55 E C 0.991 177.470 176.600 -0.201 0.000 0.968 55 E CA 1.132 57.353 56.400 -0.298 0.000 0.813 55 E CB 0.134 29.441 29.700 -0.656 0.000 0.780 55 E HN 0.323 nan 8.360 nan 0.000 0.455 56 G N 0.245 108.910 108.800 -0.225 0.000 2.392 56 G HA2 -0.080 3.880 3.960 0.000 0.000 0.677 56 G HA3 -0.080 3.880 3.960 0.000 0.000 0.677 56 G C -2.549 172.325 174.900 -0.043 0.000 1.334 56 G CA -0.397 44.661 45.100 -0.069 0.000 0.961 56 G HN -0.104 nan 8.290 nan 0.000 0.616 57 P HA 0.093 nan 4.420 nan 0.000 0.227 57 P C 1.552 178.961 177.300 0.182 0.000 1.161 57 P CA 1.102 64.336 63.100 0.224 0.000 0.788 57 P CB 0.240 32.049 31.700 0.181 0.000 0.822 58 E N -0.923 119.355 120.200 0.129 0.000 2.085 58 E HA -0.223 4.127 4.350 0.000 0.000 0.194 58 E C 1.693 178.381 176.600 0.148 0.000 0.994 58 E CA 1.349 57.823 56.400 0.123 0.000 0.801 58 E CB -0.778 28.989 29.700 0.111 0.000 0.743 58 E HN 0.425 nan 8.360 nan 0.000 0.453 59 Y N -0.989 119.314 120.300 0.005 0.000 2.503 59 Y HA 0.029 4.579 4.550 0.000 0.000 0.278 59 Y C 1.667 177.609 175.900 0.069 0.000 1.111 59 Y CA 0.282 58.363 58.100 -0.032 0.000 1.270 59 Y CB -0.146 38.231 38.460 -0.138 0.000 1.063 59 Y HN -0.006 nan 8.280 nan 0.000 0.548 60 W N 0.531 121.881 121.300 0.085 0.000 2.770 60 W HA -0.044 4.617 4.660 0.001 0.000 0.256 60 W C 1.816 178.307 176.519 -0.047 0.000 1.291 60 W CA 0.092 57.445 57.345 0.014 0.000 1.396 60 W CB 0.530 30.053 29.460 0.106 0.000 1.114 60 W HN 0.028 nan 8.180 nan 0.000 0.637 61 E N 0.203 120.530 120.200 0.211 0.000 2.045 61 E HA -0.093 4.257 4.350 0.000 0.000 0.190 61 E C 1.911 178.515 176.600 0.008 0.000 0.968 61 E CA 0.489 56.952 56.400 0.104 0.000 0.813 61 E CB -0.789 28.968 29.700 0.094 0.000 0.780 61 E HN 0.200 nan 8.360 nan 0.000 0.455 62 R N 0.868 121.348 120.500 -0.033 0.000 2.204 62 R HA -0.168 4.172 4.340 0.000 0.000 0.253 62 R C 2.170 178.350 176.300 -0.199 0.000 1.172 62 R CA 1.044 57.085 56.100 -0.099 0.000 0.994 62 R CB -0.186 30.054 30.300 -0.100 0.000 0.874 62 R HN 0.168 nan 8.270 nan 0.000 0.462 63 I N -0.849 119.559 120.570 -0.270 0.000 2.260 63 I HA -0.169 4.001 4.170 0.000 0.000 0.237 63 I C 1.842 177.790 176.117 -0.282 0.000 1.075 63 I CA 1.199 62.248 61.300 -0.418 0.000 1.376 63 I CB -0.548 37.084 38.000 -0.614 0.000 1.107 63 I HN 0.116 nan 8.210 nan 0.000 0.420 64 T N 0.768 115.272 114.554 -0.084 0.000 2.882 64 T HA -0.236 4.114 4.350 0.000 0.000 0.268 64 T C 1.781 176.484 174.700 0.004 0.000 1.104 64 T CA 1.206 63.358 62.100 0.087 0.000 1.118 64 T CB -0.215 68.766 68.868 0.188 0.000 0.831 64 T HN 0.265 nan 8.240 nan 0.000 0.529 65 Q N 0.486 120.257 119.800 -0.048 0.000 2.008 65 Q HA 0.133 4.473 4.340 0.000 0.000 0.196 65 Q C 2.509 178.453 176.000 -0.093 0.000 0.973 65 Q CA 0.979 56.752 55.803 -0.049 0.000 0.826 65 Q CB -0.454 28.259 28.738 -0.043 0.000 0.894 65 Q HN 0.550 nan 8.270 nan 0.000 0.439 66 I N 0.904 121.393 120.570 -0.135 0.000 2.236 66 I HA -0.335 3.835 4.170 0.000 0.000 0.249 66 I C 2.320 178.343 176.117 -0.156 0.000 1.102 66 I CA 1.160 62.368 61.300 -0.153 0.000 1.365 66 I CB -0.657 37.220 38.000 -0.206 0.000 1.051 66 I HN 0.054 nan 8.210 nan 0.000 0.420 67 A N 1.614 124.330 122.820 -0.174 0.000 1.834 67 A HA -0.251 4.069 4.320 0.000 0.000 0.216 67 A C 2.356 179.752 177.584 -0.313 0.000 1.203 67 A CA 2.050 53.924 52.037 -0.272 0.000 0.621 67 A CB -0.672 17.972 19.000 -0.595 0.000 0.841 67 A HN 0.345 nan 8.150 nan 0.000 0.446 68 K N -0.621 119.657 120.400 -0.203 0.000 2.152 68 K HA -0.112 4.208 4.320 0.000 0.000 0.206 68 K C 2.051 178.591 176.600 -0.099 0.000 1.048 68 K CA 1.049 57.281 56.287 -0.092 0.000 0.933 68 K CB -0.482 32.027 32.500 0.015 0.000 0.721 68 K HN 0.512 nan 8.250 nan 0.000 0.447 69 G N 1.476 110.215 108.800 -0.102 0.000 2.453 69 G HA2 -0.271 3.689 3.960 0.000 0.000 0.215 69 G HA3 -0.271 3.689 3.960 0.000 0.000 0.215 69 G C 1.362 176.207 174.900 -0.092 0.000 1.201 69 G CA 0.445 45.498 45.100 -0.078 0.000 0.784 69 G HN 0.191 nan 8.290 nan 0.000 0.545 70 Q N 0.312 120.018 119.800 -0.157 0.000 2.234 70 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 70 Q C 2.250 178.145 176.000 -0.176 0.000 0.980 70 Q CA 1.424 57.134 55.803 -0.155 0.000 0.869 70 Q CB -0.369 28.297 28.738 -0.120 0.000 0.912 70 Q HN 0.787 nan 8.270 nan 0.000 0.436 71 E N 0.520 120.494 120.200 -0.376 0.000 2.070 71 E HA -0.230 4.120 4.350 0.000 0.000 0.197 71 E C 1.964 178.561 176.600 -0.007 0.000 1.004 71 E CA 1.084 57.304 56.400 -0.299 0.000 0.805 71 E CB 0.249 29.865 29.700 -0.139 0.000 0.744 71 E HN 0.247 nan 8.360 nan 0.000 0.451 72 Q N -0.199 119.603 119.800 0.003 0.000 2.002 72 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 72 Q C 1.859 177.907 176.000 0.079 0.000 0.988 72 Q CA 1.733 57.560 55.803 0.040 0.000 0.843 72 Q CB -0.910 27.843 28.738 0.026 0.000 0.908 72 Q HN 0.497 nan 8.270 nan 0.000 0.420 73 W N 0.563 121.776 121.300 -0.145 0.000 2.302 73 W HA -0.264 4.396 4.660 -0.000 0.000 0.320 73 W C 1.936 178.325 176.519 -0.217 0.000 1.241 73 W CA 1.704 58.917 57.345 -0.219 0.000 1.264 73 W CB -0.534 28.743 29.460 -0.305 0.000 1.154 73 W HN 0.096 nan 8.180 nan 0.000 0.483 74 F N 0.119 120.203 119.950 0.224 0.000 2.408 74 F HA -0.114 4.414 4.527 0.002 0.000 0.300 74 F C 2.491 178.280 175.800 -0.018 0.000 1.090 74 F CA 1.889 59.960 58.000 0.118 0.000 1.427 74 F CB -0.769 38.355 39.000 0.205 0.000 1.070 74 F HN -0.118 nan 8.300 nan 0.000 0.549 75 R N -0.184 120.398 120.500 0.137 0.000 2.046 75 R HA -0.035 4.306 4.340 0.000 0.000 0.223 75 R C 2.196 178.467 176.300 -0.047 0.000 1.179 75 R CA 1.270 57.407 56.100 0.062 0.000 0.952 75 R CB -0.873 29.462 30.300 0.059 0.000 0.843 75 R HN 0.017 nan 8.270 nan 0.000 0.439 76 V N 1.900 121.757 119.914 -0.096 0.000 2.233 76 V HA -0.372 3.749 4.120 0.000 0.000 0.252 76 V C 1.891 177.828 176.094 -0.262 0.000 1.063 76 V CA 2.478 64.684 62.300 -0.158 0.000 1.032 76 V CB -0.885 30.828 31.823 -0.183 0.000 0.645 76 V HN 0.492 nan 8.190 nan 0.000 0.446 77 N N -0.544 117.892 118.700 -0.440 0.000 1.997 77 N HA -0.239 4.501 4.740 0.000 0.000 0.198 77 N C 1.743 176.975 175.510 -0.463 0.000 1.070 77 N CA 1.792 54.468 53.050 -0.623 0.000 0.864 77 N CB -0.406 37.461 38.487 -1.033 0.000 1.066 77 N HN 0.309 nan 8.380 nan 0.000 0.425 78 L N 1.720 122.733 121.223 -0.350 0.000 2.186 78 L HA -0.315 4.025 4.340 0.000 0.000 0.221 78 L C 2.173 178.918 176.870 -0.209 0.000 1.087 78 L CA 1.780 56.467 54.840 -0.256 0.000 0.794 78 L CB -0.612 41.447 42.059 0.000 0.000 0.893 78 L HN 0.248 nan 8.230 nan 0.000 0.442 79 R N -1.182 119.235 120.500 -0.138 0.000 2.073 79 R HA -0.140 4.200 4.340 0.000 0.000 0.229 79 R C 2.265 178.522 176.300 -0.071 0.000 1.120 79 R CA 1.775 57.840 56.100 -0.059 0.000 0.967 79 R CB -0.468 29.811 30.300 -0.034 0.000 0.862 79 R HN 0.685 nan 8.270 nan 0.000 0.436 80 T N -0.361 114.109 114.554 -0.139 0.000 2.759 80 T HA -0.128 4.222 4.350 0.000 0.000 0.269 80 T C 2.076 176.777 174.700 0.001 0.000 1.042 80 T CA 1.351 63.422 62.100 -0.048 0.000 1.140 80 T CB -0.399 68.399 68.868 -0.117 0.000 0.864 80 T HN 0.245 nan 8.240 nan 0.000 0.455 81 L N -0.137 120.893 121.223 -0.322 0.000 2.131 81 L HA 0.012 4.352 4.340 0.000 0.000 0.210 81 L C 2.545 179.398 176.870 -0.029 0.000 1.092 81 L CA 0.811 55.388 54.840 -0.437 0.000 0.759 81 L CB -0.621 40.720 42.059 -1.198 0.000 0.903 81 L HN 0.270 nan 8.230 nan 0.000 0.435 82 L N -0.315 120.942 121.223 0.057 0.000 2.275 82 L HA -0.046 4.294 4.340 0.000 0.000 0.215 82 L C 2.550 179.551 176.870 0.219 0.000 1.119 82 L CA 1.473 56.435 54.840 0.203 0.000 0.790 82 L CB -1.180 41.020 42.059 0.235 0.000 0.919 82 L HN 0.147 nan 8.230 nan 0.000 0.443 83 G N -1.378 107.540 108.800 0.198 0.000 2.424 83 G HA2 -0.266 3.694 3.960 0.000 0.000 0.214 83 G HA3 -0.266 3.694 3.960 0.000 0.000 0.214 83 G C 1.394 176.438 174.900 0.239 0.000 1.202 83 G CA 0.495 45.698 45.100 0.173 0.000 0.793 83 G HN 0.239 nan 8.290 nan 0.000 0.534 84 Y N 0.046 120.410 120.300 0.107 0.000 2.114 84 Y HA -0.102 4.448 4.550 -0.000 0.000 0.282 84 Y C 2.295 178.388 175.900 0.321 0.000 1.165 84 Y CA 0.873 59.091 58.100 0.196 0.000 1.148 84 Y CB -0.721 37.892 38.460 0.254 0.000 0.972 84 Y HN 0.221 nan 8.280 nan 0.000 0.504 85 Y N 1.769 122.225 120.300 0.259 0.000 2.465 85 Y HA 0.054 4.604 4.550 -0.001 0.000 0.311 85 Y C 0.744 176.720 175.900 0.127 0.000 1.204 85 Y CA -0.436 57.775 58.100 0.184 0.000 1.272 85 Y CB -1.650 36.938 38.460 0.213 0.000 1.083 85 Y HN 0.368 nan 8.280 nan 0.000 0.508 86 N N 0.042 118.884 118.700 0.236 0.000 2.701 86 N HA -0.309 4.431 4.740 0.000 0.000 0.257 86 N C -0.798 174.799 175.510 0.144 0.000 0.969 86 N CA 0.638 53.773 53.050 0.143 0.000 0.786 86 N CB -1.680 36.853 38.487 0.077 0.000 0.917 86 N HN 0.520 nan 8.380 nan 0.000 0.541 87 Q N 0.377 120.294 119.800 0.196 0.000 2.290 87 Q HA 0.357 4.697 4.340 0.000 0.000 0.259 87 Q C -0.072 176.023 176.000 0.158 0.000 0.941 87 Q CA -0.684 55.232 55.803 0.188 0.000 0.912 87 Q CB 1.307 30.210 28.738 0.275 0.000 1.244 87 Q HN 0.462 nan 8.270 nan 0.000 0.441 88 S N 1.031 116.796 115.700 0.108 0.000 2.537 88 S HA 0.196 4.666 4.470 0.000 0.000 0.286 88 S C 0.369 175.017 174.600 0.080 0.000 1.299 88 S CA -0.685 57.563 58.200 0.081 0.000 1.067 88 S CB 0.784 64.015 63.200 0.053 0.000 0.864 88 S HN 0.690 nan 8.310 nan 0.000 0.494 89 A N 3.062 125.928 122.820 0.076 0.000 2.569 89 A HA 0.444 4.764 4.320 0.000 0.000 0.288 89 A C 1.373 178.972 177.584 0.024 0.000 1.326 89 A CA 0.235 52.311 52.037 0.065 0.000 0.978 89 A CB -1.430 17.604 19.000 0.056 0.000 1.054 89 A HN 1.463 nan 8.150 nan 0.000 0.558 90 G N 1.455 110.249 108.800 -0.010 0.000 4.187 90 G HA2 0.275 4.235 3.960 0.000 0.000 0.174 90 G HA3 0.275 4.235 3.960 0.000 0.000 0.174 90 G C 0.650 175.488 174.900 -0.104 0.000 0.947 90 G CA 0.396 45.471 45.100 -0.041 0.000 0.940 90 G HN 1.339 nan 8.290 nan 0.000 0.410 91 G N 2.448 111.157 108.800 -0.152 0.000 2.356 91 G HA2 0.474 4.434 3.960 0.000 0.000 0.273 91 G HA3 0.474 4.434 3.960 0.000 0.000 0.273 91 G C 0.703 175.299 174.900 -0.507 0.000 1.213 91 G CA 0.793 45.754 45.100 -0.232 0.000 0.955 91 G HN 0.872 nan 8.290 nan 0.000 0.454 92 T N 1.241 115.619 114.554 -0.293 0.000 2.939 92 T HA 0.109 4.459 4.350 0.000 0.000 0.312 92 T C 0.194 174.724 174.700 -0.283 0.000 1.064 92 T CA 0.327 62.280 62.100 -0.245 0.000 1.136 92 T CB 0.600 69.416 68.868 -0.087 0.000 1.035 92 T HN 0.674 nan 8.240 nan 0.000 0.538 93 H N -0.070 119.021 119.070 0.035 0.000 2.927 93 H HA 0.732 5.290 4.556 0.003 0.000 0.316 93 H C -0.255 175.119 175.328 0.076 0.000 1.403 93 H CA -1.239 54.830 56.048 0.034 0.000 1.288 93 H CB 2.202 32.052 29.762 0.146 0.000 1.944 93 H HN 0.886 nan 8.280 nan 0.000 0.629 94 T N 0.264 114.986 114.554 0.280 0.000 3.842 94 T HA 0.235 4.585 4.350 0.000 0.000 0.336 94 T C -1.246 173.642 174.700 0.312 0.000 0.900 94 T CA -0.665 61.572 62.100 0.228 0.000 1.022 94 T CB 0.097 69.057 68.868 0.153 0.000 1.068 94 T HN 0.365 nan 8.240 nan 0.000 0.464 95 L N 3.094 124.518 121.223 0.335 0.000 2.264 95 L HA 0.564 4.904 4.340 0.000 0.000 0.289 95 L C -0.337 176.839 176.870 0.510 0.000 1.044 95 L CA -0.330 54.762 54.840 0.420 0.000 0.807 95 L CB 1.229 43.540 42.059 0.421 0.000 1.192 95 L HN 0.744 nan 8.230 nan 0.000 0.425 96 Q N 3.706 123.824 119.800 0.531 0.000 2.416 96 Q HA 0.487 4.827 4.340 0.000 0.000 0.279 96 Q C -1.809 174.616 176.000 0.709 0.000 1.101 96 Q CA -0.595 55.535 55.803 0.546 0.000 0.830 96 Q CB 2.922 31.885 28.738 0.374 0.000 1.402 96 Q HN 0.576 nan 8.270 nan 0.000 0.445 97 W N 2.825 124.364 121.300 0.398 0.000 3.425 97 W HA 0.607 5.266 4.660 -0.001 0.000 0.318 97 W C -2.047 174.532 176.519 0.100 0.000 1.201 97 W CA -0.836 56.611 57.345 0.170 0.000 1.212 97 W CB 1.463 31.137 29.460 0.358 0.000 1.355 97 W HN 0.669 nan 8.180 nan 0.000 0.515 98 M N 7.424 127.006 119.600 -0.030 0.000 2.433 98 M HA 0.662 5.142 4.480 0.000 0.000 0.290 98 M C -2.051 174.090 176.300 -0.264 0.000 1.173 98 M CA -0.489 54.542 55.300 -0.448 0.000 0.905 98 M CB 2.410 34.693 32.600 -0.529 0.000 1.692 98 M HN 0.444 nan 8.290 nan 0.000 0.462 99 Y N 1.012 120.992 120.300 -0.534 0.000 2.713 99 Y HA 0.974 5.523 4.550 -0.000 0.000 0.335 99 Y C -0.658 175.079 175.900 -0.271 0.000 1.222 99 Y CA -0.441 57.446 58.100 -0.356 0.000 1.061 99 Y CB 0.709 38.943 38.460 -0.377 0.000 1.314 99 Y HN 1.110 nan 8.280 nan 0.000 0.453 100 G N -0.765 107.988 108.800 -0.079 0.000 2.359 100 G HA2 0.472 4.432 3.960 0.000 0.000 0.293 100 G HA3 0.472 4.432 3.960 0.000 0.000 0.293 100 G C -1.655 173.142 174.900 -0.171 0.000 1.300 100 G CA -0.497 44.553 45.100 -0.083 0.000 0.888 100 G HN 1.686 nan 8.290 nan 0.000 0.541 101 c N -1.016 117.513 118.600 -0.119 0.000 2.712 101 c HA 0.855 5.426 4.570 0.000 0.000 0.308 101 c C -1.117 172.924 174.090 -0.083 0.000 1.201 101 c CA -1.248 55.007 56.329 -0.123 0.000 1.554 101 c CB 1.472 43.918 42.510 -0.107 0.000 2.117 101 c HN 0.685 nan 8.230 nan 0.000 0.480 102 D N 1.665 122.030 120.400 -0.058 0.000 2.381 102 D HA 0.516 5.156 4.640 0.000 0.000 0.235 102 D C -0.051 176.249 176.300 -0.000 0.000 1.068 102 D CA -0.049 53.949 54.000 -0.004 0.000 0.832 102 D CB 1.896 42.711 40.800 0.025 0.000 1.101 102 D HN 0.805 nan 8.370 nan 0.000 0.515 103 V N 0.448 120.374 119.914 0.020 0.000 2.435 103 V HA 0.895 5.015 4.120 0.000 0.000 0.290 103 V C 0.713 176.837 176.094 0.050 0.000 1.030 103 V CA -0.831 61.486 62.300 0.028 0.000 0.881 103 V CB 1.392 33.220 31.823 0.008 0.000 0.983 103 V HN 0.426 nan 8.190 nan 0.000 0.445 104 G N 3.308 112.128 108.800 0.034 0.000 2.467 104 G HA2 0.362 4.322 3.960 0.000 0.000 0.257 104 G HA3 0.362 4.322 3.960 0.000 0.000 0.257 104 G C 0.815 175.738 174.900 0.037 0.000 1.227 104 G CA 0.195 45.304 45.100 0.016 0.000 0.835 104 G HN 1.073 nan 8.290 nan 0.000 0.556 105 S N 1.089 116.792 115.700 0.005 0.000 2.413 105 S HA -0.256 4.214 4.470 0.000 0.000 0.237 105 S C 1.914 176.531 174.600 0.029 0.000 1.044 105 S CA 1.865 60.076 58.200 0.019 0.000 1.024 105 S CB -0.256 62.932 63.200 -0.020 0.000 0.829 105 S HN 0.855 nan 8.310 nan 0.000 0.475 106 D N 0.277 120.687 120.400 0.017 0.000 2.104 106 D HA -0.034 4.606 4.640 0.000 0.000 0.194 106 D C 1.566 177.880 176.300 0.024 0.000 0.994 106 D CA 2.024 56.031 54.000 0.012 0.000 0.830 106 D CB -0.337 40.467 40.800 0.006 0.000 0.959 106 D HN 0.462 nan 8.370 nan 0.000 0.452 107 G N -0.844 107.991 108.800 0.058 0.000 3.288 107 G HA2 -0.204 3.756 3.960 0.000 0.000 0.195 107 G HA3 -0.204 3.756 3.960 0.000 0.000 0.195 107 G C 0.404 175.380 174.900 0.127 0.000 1.093 107 G CA 0.031 45.191 45.100 0.101 0.000 0.852 107 G HN 0.458 nan 8.290 nan 0.000 0.453 108 R N 0.722 121.260 120.500 0.063 0.000 2.679 108 R HA 0.533 4.874 4.340 0.000 0.000 0.269 108 R C 0.302 176.619 176.300 0.027 0.000 1.076 108 R CA -0.509 55.617 56.100 0.043 0.000 1.160 108 R CB 0.400 30.712 30.300 0.021 0.000 1.054 108 R HN 0.348 nan 8.270 nan 0.000 0.507 109 L N 3.727 124.953 121.223 0.005 0.000 2.439 109 L HA 0.115 4.455 4.340 0.000 0.000 0.269 109 L C 0.094 176.964 176.870 -0.000 0.000 1.179 109 L CA 0.612 55.444 54.840 -0.013 0.000 0.828 109 L CB 0.912 42.953 42.059 -0.030 0.000 1.106 109 L HN 0.773 nan 8.230 nan 0.000 0.467 110 L N 2.885 124.110 121.223 0.002 0.000 2.526 110 L HA 0.448 4.788 4.340 0.000 0.000 0.210 110 L C 0.717 177.600 176.870 0.023 0.000 1.048 110 L CA -0.133 54.714 54.840 0.013 0.000 0.852 110 L CB -0.040 42.028 42.059 0.015 0.000 1.128 110 L HN 0.679 nan 8.230 nan 0.000 0.482 111 R N -0.118 120.397 120.500 0.024 0.000 2.634 111 R HA 0.564 4.904 4.340 0.000 0.000 0.263 111 R C -1.768 174.539 176.300 0.011 0.000 1.060 111 R CA -0.310 55.819 56.100 0.050 0.000 0.898 111 R CB 1.967 32.329 30.300 0.103 0.000 1.253 111 R HN 0.029 nan 8.270 nan 0.000 0.461 112 G N 2.275 111.085 108.800 0.016 0.000 2.667 112 G HA2 0.649 4.609 3.960 0.000 0.000 0.298 112 G HA3 0.649 4.609 3.960 0.000 0.000 0.298 112 G C -1.970 172.928 174.900 -0.003 0.000 1.377 112 G CA -0.569 44.470 45.100 -0.101 0.000 0.964 112 G HN 0.505 nan 8.290 nan 0.000 0.493 113 Y N -1.310 119.030 120.300 0.068 0.000 2.625 113 Y HA 0.823 5.373 4.550 -0.000 0.000 0.338 113 Y C -0.621 175.337 175.900 0.097 0.000 1.123 113 Y CA -1.611 56.530 58.100 0.068 0.000 1.046 113 Y CB 1.554 40.048 38.460 0.056 0.000 1.299 113 Y HN 0.438 nan 8.280 nan 0.000 0.464 114 E N 1.330 121.729 120.200 0.332 0.000 2.308 114 E HA 0.457 4.807 4.350 0.000 0.000 0.275 114 E C -1.748 175.031 176.600 0.298 0.000 0.890 114 E CA -0.945 55.630 56.400 0.292 0.000 0.754 114 E CB 3.090 32.932 29.700 0.237 0.000 1.207 114 E HN 0.762 nan 8.360 nan 0.000 0.426 115 Q N 1.275 121.182 119.800 0.178 0.000 2.309 115 Q HA 0.502 4.842 4.340 0.000 0.000 0.273 115 Q C -1.553 174.400 176.000 -0.079 0.000 1.040 115 Q CA -0.427 55.469 55.803 0.155 0.000 0.834 115 Q CB 2.047 30.908 28.738 0.205 0.000 1.345 115 Q HN 0.362 nan 8.270 nan 0.000 0.414 116 F N 0.678 120.879 119.950 0.418 0.000 2.538 116 F HA 0.927 5.454 4.527 -0.001 0.000 0.325 116 F C -0.043 175.942 175.800 0.308 0.000 1.066 116 F CA -0.812 57.390 58.000 0.337 0.000 0.946 116 F CB 2.073 41.174 39.000 0.170 0.000 1.199 116 F HN 0.538 nan 8.300 nan 0.000 0.473 117 A N 1.608 124.692 122.820 0.441 0.000 2.549 117 A HA 0.663 4.983 4.320 0.000 0.000 0.297 117 A C -2.491 175.307 177.584 0.357 0.000 1.061 117 A CA -0.558 51.704 52.037 0.376 0.000 0.690 117 A CB 1.252 20.442 19.000 0.315 0.000 1.287 117 A HN 0.643 nan 8.150 nan 0.000 0.402 118 Y N 2.106 122.489 120.300 0.139 0.000 2.526 118 Y HA 0.440 4.991 4.550 0.002 0.000 0.328 118 Y C -0.321 175.615 175.900 0.059 0.000 0.995 118 Y CA -1.300 56.805 58.100 0.007 0.000 1.304 118 Y CB 0.310 38.661 38.460 -0.180 0.000 1.096 118 Y HN 0.855 nan 8.280 nan 0.000 0.499 119 D N 3.519 123.953 120.400 0.056 0.000 3.110 119 D HA -0.154 4.486 4.640 0.000 0.000 0.214 119 D C 1.107 177.447 176.300 0.067 0.000 1.112 119 D CA 1.432 55.424 54.000 -0.012 0.000 0.927 119 D CB -1.215 39.473 40.800 -0.186 0.000 1.095 119 D HN 1.045 nan 8.370 nan 0.000 0.429 120 G N -0.490 108.385 108.800 0.125 0.000 4.731 120 G HA2 -0.350 3.610 3.960 0.000 0.000 0.266 120 G HA3 -0.350 3.610 3.960 0.000 0.000 0.266 120 G C 0.607 175.598 174.900 0.151 0.000 1.635 120 G CA 0.024 45.200 45.100 0.127 0.000 1.229 120 G HN 0.681 nan 8.290 nan 0.000 0.663 121 C N 3.122 122.506 119.300 0.140 0.000 2.465 121 C HA 0.370 4.830 4.460 0.000 0.000 0.402 121 C C 0.926 176.042 174.990 0.209 0.000 1.448 121 C CA 0.109 59.219 59.018 0.153 0.000 1.589 121 C CB -0.630 27.193 27.740 0.139 0.000 2.535 121 C HN 0.561 nan 8.230 nan 0.000 0.600 122 D N 1.018 121.535 120.400 0.194 0.000 2.478 122 D HA -0.010 4.630 4.640 0.000 0.000 0.234 122 D C 0.154 176.628 176.300 0.289 0.000 1.154 122 D CA 0.514 54.657 54.000 0.238 0.000 0.874 122 D CB 0.272 41.185 40.800 0.189 0.000 1.198 122 D HN 0.705 nan 8.370 nan 0.000 0.455 123 Y N 1.967 122.388 120.300 0.202 0.000 2.638 123 Y HA 0.387 4.937 4.550 -0.000 0.000 0.275 123 Y C 0.247 176.227 175.900 0.134 0.000 1.122 123 Y CA 0.022 58.222 58.100 0.168 0.000 1.266 123 Y CB 0.808 39.353 38.460 0.142 0.000 1.317 123 Y HN 0.448 nan 8.280 nan 0.000 0.501 124 I N -0.189 120.645 120.570 0.440 0.000 2.768 124 I HA 0.545 4.715 4.170 0.000 0.000 0.298 124 I C -2.310 174.133 176.117 0.543 0.000 1.672 124 I CA -0.593 60.950 61.300 0.405 0.000 0.962 124 I CB 1.562 39.738 38.000 0.293 0.000 1.409 124 I HN -0.014 nan 8.210 nan 0.000 0.549 125 A N 4.624 127.799 122.820 0.593 0.000 2.594 125 A HA 0.627 4.947 4.320 0.000 0.000 0.296 125 A C -2.075 175.743 177.584 0.390 0.000 1.056 125 A CA -0.477 51.871 52.037 0.519 0.000 0.693 125 A CB 1.517 20.700 19.000 0.306 0.000 1.278 125 A HN 0.801 nan 8.150 nan 0.000 0.408 126 L N 2.019 123.332 121.223 0.150 0.000 2.417 126 L HA 0.362 4.702 4.340 0.000 0.000 0.268 126 L C 0.485 177.296 176.870 -0.099 0.000 1.158 126 L CA 0.004 54.636 54.840 -0.347 0.000 0.819 126 L CB 0.470 42.285 42.059 -0.408 0.000 1.112 126 L HN 0.782 nan 8.230 nan 0.000 0.458 127 N N 2.182 120.791 118.700 -0.152 0.000 2.364 127 N HA 0.049 4.789 4.740 0.000 0.000 0.264 127 N C 0.434 175.935 175.510 -0.016 0.000 1.263 127 N CA -0.497 52.530 53.050 -0.038 0.000 0.959 127 N CB 0.607 39.075 38.487 -0.032 0.000 1.204 127 N HN 0.638 nan 8.380 nan 0.000 0.550 128 E N 0.895 121.105 120.200 0.016 0.000 2.038 128 E HA -0.210 4.141 4.350 0.000 0.000 0.195 128 E C 1.133 177.743 176.600 0.017 0.000 1.000 128 E CA 1.402 57.823 56.400 0.035 0.000 0.803 128 E CB -0.275 29.447 29.700 0.037 0.000 0.750 128 E HN 0.614 nan 8.360 nan 0.000 0.448 129 D N 1.394 121.796 120.400 0.003 0.000 2.393 129 D HA -0.223 4.417 4.640 0.000 0.000 0.220 129 D C 0.700 176.995 176.300 -0.008 0.000 0.974 129 D CA 0.598 54.599 54.000 0.001 0.000 0.931 129 D CB -0.250 40.551 40.800 0.001 0.000 0.889 129 D HN 0.314 nan 8.370 nan 0.000 0.512 130 L N -1.958 119.248 121.223 -0.028 0.000 4.429 130 L HA -0.305 4.035 4.340 0.000 0.000 0.422 130 L C 1.217 178.047 176.870 -0.067 0.000 1.149 130 L CA 1.202 56.017 54.840 -0.041 0.000 0.972 130 L CB -1.525 40.541 42.059 0.011 0.000 2.059 130 L HN 0.181 nan 8.230 nan 0.000 0.870 131 K N -1.813 118.535 120.400 -0.087 0.000 2.462 131 K HA 0.208 4.528 4.320 0.000 0.000 0.201 131 K C 0.788 177.323 176.600 -0.107 0.000 1.268 131 K CA 0.536 56.791 56.287 -0.055 0.000 0.933 131 K CB 0.668 33.172 32.500 0.007 0.000 1.162 131 K HN 0.169 nan 8.250 nan 0.000 0.527 132 T N 0.338 114.804 114.554 -0.146 0.000 2.874 132 T HA 0.292 4.642 4.350 0.000 0.000 0.281 132 T C -0.921 173.598 174.700 -0.303 0.000 0.994 132 T CA -0.305 61.736 62.100 -0.098 0.000 1.015 132 T CB 0.789 69.653 68.868 -0.007 0.000 1.028 132 T HN 0.103 nan 8.240 nan 0.000 0.523 133 W N 0.655 122.049 121.300 0.158 0.000 2.538 133 W HA 0.371 5.031 4.660 -0.000 0.000 0.322 133 W C -0.211 176.384 176.519 0.127 0.000 1.028 133 W CA -0.764 56.689 57.345 0.180 0.000 1.228 133 W CB 1.328 30.906 29.460 0.197 0.000 1.356 133 W HN 0.465 nan 8.180 nan 0.000 0.452 134 T N 3.373 118.140 114.554 0.355 0.000 3.477 134 T HA 0.446 4.796 4.350 0.000 0.000 0.347 134 T C 0.419 175.261 174.700 0.236 0.000 1.567 134 T CA -0.398 61.844 62.100 0.236 0.000 1.169 134 T CB -0.217 68.752 68.868 0.168 0.000 1.196 134 T HN 0.458 nan 8.240 nan 0.000 0.768 135 A N 1.684 124.614 122.820 0.183 0.000 2.425 135 A HA 0.708 5.028 4.320 0.000 0.000 0.249 135 A C 1.426 179.026 177.584 0.026 0.000 1.084 135 A CA -0.187 51.888 52.037 0.064 0.000 0.781 135 A CB 0.191 19.176 19.000 -0.024 0.000 1.019 135 A HN 0.766 nan 8.150 nan 0.000 0.490 136 A N 2.330 125.138 122.820 -0.019 0.000 1.831 136 A HA 0.255 4.575 4.320 0.000 0.000 0.213 136 A C 0.786 178.350 177.584 -0.033 0.000 1.223 136 A CA 1.612 53.649 52.037 0.001 0.000 0.604 136 A CB -0.600 18.426 19.000 0.043 0.000 0.878 136 A HN 0.954 nan 8.150 nan 0.000 0.450 137 D N -3.843 116.505 120.400 -0.087 0.000 2.525 137 D HA 0.428 5.068 4.640 0.000 0.000 0.249 137 D C 0.680 176.918 176.300 -0.104 0.000 1.072 137 D CA -0.609 53.344 54.000 -0.078 0.000 1.067 137 D CB 0.546 41.302 40.800 -0.073 0.000 1.282 137 D HN 0.008 nan 8.370 nan 0.000 0.587 138 M N 0.502 120.054 119.600 -0.081 0.000 2.108 138 M HA -0.129 4.351 4.480 0.000 0.000 0.257 138 M C 1.757 178.021 176.300 -0.059 0.000 1.071 138 M CA 2.300 57.559 55.300 -0.067 0.000 1.093 138 M CB -0.851 31.713 32.600 -0.059 0.000 1.345 138 M HN 0.631 nan 8.290 nan 0.000 0.403 139 A N -1.269 121.523 122.820 -0.047 0.000 2.168 139 A HA 0.299 4.619 4.320 0.000 0.000 0.215 139 A C 2.108 179.660 177.584 -0.054 0.000 1.152 139 A CA 1.458 53.548 52.037 0.090 0.000 0.716 139 A CB -0.930 18.198 19.000 0.213 0.000 0.794 139 A HN 0.626 nan 8.150 nan 0.000 0.465 140 A N -1.155 121.470 122.820 -0.324 0.000 2.085 140 A HA 0.084 4.405 4.320 0.000 0.000 0.208 140 A C 1.906 179.267 177.584 -0.372 0.000 1.191 140 A CA 0.546 52.145 52.037 -0.730 0.000 0.799 140 A CB -0.141 18.327 19.000 -0.887 0.000 0.877 140 A HN 0.495 nan 8.150 nan 0.000 0.473 141 Q N 0.097 119.779 119.800 -0.198 0.000 2.297 141 Q HA -0.009 4.331 4.340 0.000 0.000 0.204 141 Q C 1.755 177.690 176.000 -0.108 0.000 0.962 141 Q CA 0.869 56.601 55.803 -0.117 0.000 0.879 141 Q CB -0.258 28.444 28.738 -0.061 0.000 0.947 141 Q HN 0.702 nan 8.270 nan 0.000 0.462 142 I N 0.942 121.461 120.570 -0.085 0.000 2.163 142 I HA -0.273 3.897 4.170 0.000 0.000 0.243 142 I C 2.008 178.068 176.117 -0.095 0.000 1.085 142 I CA 1.491 62.770 61.300 -0.036 0.000 1.347 142 I CB -0.672 37.383 38.000 0.091 0.000 1.044 142 I HN 0.196 nan 8.210 nan 0.000 0.408 143 T N 0.434 114.868 114.554 -0.200 0.000 2.812 143 T HA -0.157 4.193 4.350 0.000 0.000 0.264 143 T C 1.989 176.343 174.700 -0.575 0.000 1.042 143 T CA 1.040 62.865 62.100 -0.458 0.000 1.140 143 T CB -0.355 68.134 68.868 -0.631 0.000 0.870 143 T HN 0.339 nan 8.240 nan 0.000 0.445 144 R N 1.610 121.859 120.500 -0.418 0.000 2.113 144 R HA -0.205 4.135 4.340 0.000 0.000 0.244 144 R C 2.333 178.543 176.300 -0.152 0.000 1.142 144 R CA 1.680 57.607 56.100 -0.290 0.000 0.953 144 R CB -0.209 30.072 30.300 -0.032 0.000 0.860 144 R HN 0.386 nan 8.270 nan 0.000 0.438 145 R N 0.580 121.027 120.500 -0.089 0.000 2.070 145 R HA -0.129 4.211 4.340 0.000 0.000 0.232 145 R C 2.585 178.881 176.300 -0.007 0.000 1.138 145 R CA 1.868 57.957 56.100 -0.017 0.000 0.936 145 R CB -0.512 29.780 30.300 -0.014 0.000 0.839 145 R HN 0.247 nan 8.270 nan 0.000 0.429 146 K N 0.145 120.521 120.400 -0.039 0.000 2.089 146 K HA -0.209 4.111 4.320 0.000 0.000 0.210 146 K C 1.700 178.378 176.600 0.130 0.000 1.048 146 K CA 1.669 57.967 56.287 0.018 0.000 0.926 146 K CB -0.100 32.397 32.500 -0.006 0.000 0.714 146 K HN 0.202 nan 8.250 nan 0.000 0.448 147 W N 1.450 122.615 121.300 -0.226 0.000 2.425 147 W HA -0.035 4.625 4.660 0.000 0.000 0.277 147 W C 1.652 178.091 176.519 -0.134 0.000 1.231 147 W CA 0.748 57.927 57.345 -0.277 0.000 1.248 147 W CB -0.417 28.682 29.460 -0.602 0.000 1.117 147 W HN 0.256 nan 8.180 nan 0.000 0.568 148 E N -0.444 119.851 120.200 0.158 0.000 2.347 148 E HA -0.189 4.161 4.350 0.000 0.000 0.196 148 E C 2.013 178.680 176.600 0.112 0.000 1.008 148 E CA 0.790 57.302 56.400 0.188 0.000 0.852 148 E CB -0.102 29.713 29.700 0.191 0.000 0.783 148 E HN 0.322 nan 8.360 nan 0.000 0.505 149 Q N -0.162 119.683 119.800 0.075 0.000 2.049 149 Q HA -0.076 4.264 4.340 0.000 0.000 0.198 149 Q C 1.940 177.948 176.000 0.013 0.000 0.971 149 Q CA 1.341 57.167 55.803 0.039 0.000 0.833 149 Q CB -0.026 28.728 28.738 0.027 0.000 0.896 149 Q HN 0.289 nan 8.270 nan 0.000 0.434 150 A N -0.437 122.376 122.820 -0.011 0.000 2.123 150 A HA 0.244 4.565 4.320 0.000 0.000 0.214 150 A C 1.212 178.757 177.584 -0.064 0.000 1.152 150 A CA 0.967 52.963 52.037 -0.068 0.000 0.728 150 A CB -0.133 18.783 19.000 -0.140 0.000 0.814 150 A HN 0.581 nan 8.150 nan 0.000 0.464 151 G N -1.496 107.302 108.800 -0.004 0.000 2.356 151 G HA2 0.106 4.066 3.960 0.000 0.000 0.233 151 G HA3 0.106 4.066 3.960 0.000 0.000 0.233 151 G C 0.897 175.813 174.900 0.026 0.000 1.105 151 G CA 0.675 45.802 45.100 0.044 0.000 0.861 151 G HN 1.278 nan 8.290 nan 0.000 0.493 152 A N -0.072 122.754 122.820 0.010 0.000 1.958 152 A HA 0.176 4.496 4.320 0.000 0.000 0.221 152 A C 2.827 180.496 177.584 0.142 0.000 1.178 152 A CA 2.801 54.756 52.037 -0.136 0.000 0.642 152 A CB -0.661 18.248 19.000 -0.153 0.000 0.816 152 A HN 2.063 nan 8.150 nan 0.000 0.453 153 A N 0.303 123.355 122.820 0.387 0.000 2.067 153 A HA -0.125 4.195 4.320 0.000 0.000 0.219 153 A C 1.938 179.601 177.584 0.132 0.000 1.158 153 A CA 1.579 53.752 52.037 0.227 0.000 0.661 153 A CB -0.486 18.600 19.000 0.143 0.000 0.801 153 A HN 0.833 nan 8.150 nan 0.000 0.452 154 E N -2.082 118.187 120.200 0.114 0.000 2.250 154 E HA -0.125 4.225 4.350 0.000 0.000 0.192 154 E C 1.820 178.490 176.600 0.117 0.000 0.986 154 E CA 0.751 57.208 56.400 0.095 0.000 0.849 154 E CB -0.481 29.265 29.700 0.077 0.000 0.797 154 E HN 0.639 nan 8.360 nan 0.000 0.482 155 Y N 1.379 121.638 120.300 -0.068 0.000 2.130 155 Y HA -0.175 4.375 4.550 -0.000 0.000 0.287 155 Y C 1.720 177.648 175.900 0.047 0.000 1.124 155 Y CA 1.419 59.464 58.100 -0.090 0.000 1.118 155 Y CB -0.558 37.737 38.460 -0.275 0.000 0.994 155 Y HN -0.105 nan 8.280 nan 0.000 0.497 156 Y N 0.743 120.973 120.300 -0.118 0.000 2.114 156 Y HA -0.162 4.388 4.550 0.000 0.000 0.284 156 Y C 2.836 178.731 175.900 -0.009 0.000 1.143 156 Y CA 1.588 59.582 58.100 -0.176 0.000 1.135 156 Y CB -1.320 37.144 38.460 0.008 0.000 0.980 156 Y HN 0.129 nan 8.280 nan 0.000 0.499 157 R N 0.660 121.277 120.500 0.195 0.000 2.154 157 R HA -0.230 4.110 4.340 0.000 0.000 0.248 157 R C 2.227 178.580 176.300 0.088 0.000 1.155 157 R CA 1.378 57.551 56.100 0.121 0.000 0.979 157 R CB -0.403 29.947 30.300 0.083 0.000 0.869 157 R HN 0.323 nan 8.270 nan 0.000 0.452 158 A N 0.172 123.042 122.820 0.083 0.000 1.877 158 A HA -0.231 4.089 4.320 0.000 0.000 0.216 158 A C 2.026 179.647 177.584 0.061 0.000 1.186 158 A CA 1.430 53.506 52.037 0.065 0.000 0.620 158 A CB -0.981 18.065 19.000 0.077 0.000 0.822 158 A HN 0.661 nan 8.150 nan 0.000 0.443 159 Y N 0.662 120.935 120.300 -0.046 0.000 2.145 159 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 159 Y C 1.892 177.797 175.900 0.008 0.000 1.145 159 Y CA 1.805 59.886 58.100 -0.032 0.000 1.148 159 Y CB -0.394 38.006 38.460 -0.099 0.000 0.981 159 Y HN 0.232 nan 8.280 nan 0.000 0.507 160 L N 0.392 121.610 121.223 -0.008 0.000 1.933 160 L HA -0.302 4.038 4.340 0.000 0.000 0.220 160 L C 2.538 179.310 176.870 -0.162 0.000 1.078 160 L CA 2.184 56.967 54.840 -0.094 0.000 0.773 160 L CB -0.913 41.177 42.059 0.051 0.000 0.890 160 L HN 0.276 nan 8.230 nan 0.000 0.434 161 E N -0.216 119.940 120.200 -0.073 0.000 2.108 161 E HA -0.232 4.118 4.350 0.000 0.000 0.203 161 E C 1.865 178.413 176.600 -0.088 0.000 1.022 161 E CA 1.408 57.770 56.400 -0.064 0.000 0.823 161 E CB -0.344 29.342 29.700 -0.023 0.000 0.744 161 E HN 0.668 nan 8.360 nan 0.000 0.456 162 G N 0.493 109.237 108.800 -0.095 0.000 2.682 162 G HA2 -0.156 3.804 3.960 0.000 0.000 0.221 162 G HA3 -0.156 3.804 3.960 0.000 0.000 0.221 162 G C 1.283 176.105 174.900 -0.129 0.000 1.386 162 G CA 0.260 45.309 45.100 -0.085 0.000 0.909 162 G HN 0.148 nan 8.290 nan 0.000 0.558 163 E N -0.503 119.614 120.200 -0.137 0.000 2.049 163 E HA -0.236 4.115 4.350 0.000 0.000 0.198 163 E C 2.512 179.021 176.600 -0.153 0.000 1.007 163 E CA 1.491 57.840 56.400 -0.084 0.000 0.809 163 E CB -0.338 29.384 29.700 0.036 0.000 0.749 163 E HN 0.363 nan 8.360 nan 0.000 0.450 164 c N -0.028 118.240 118.600 -0.553 0.000 2.398 164 c HA -0.149 4.421 4.570 0.000 0.000 0.276 164 c C 2.637 176.625 174.090 -0.169 0.000 1.222 164 c CA 1.279 57.381 56.329 -0.379 0.000 1.746 164 c CB -0.922 41.305 42.510 -0.471 0.000 2.039 164 c HN 0.343 nan 8.230 nan 0.000 0.470 165 V N 0.735 120.511 119.914 -0.231 0.000 2.427 165 V HA -0.128 3.993 4.120 0.000 0.000 0.248 165 V C 2.729 178.584 176.094 -0.398 0.000 1.051 165 V CA 2.032 64.133 62.300 -0.332 0.000 1.048 165 V CB -0.846 30.806 31.823 -0.285 0.000 0.666 165 V HN 0.545 nan 8.190 nan 0.000 0.456 166 E N -0.355 119.727 120.200 -0.198 0.000 2.007 166 E HA -0.235 4.115 4.350 0.000 0.000 0.194 166 E C 2.042 178.481 176.600 -0.268 0.000 0.999 166 E CA 1.896 58.196 56.400 -0.167 0.000 0.811 166 E CB -0.302 29.296 29.700 -0.170 0.000 0.762 166 E HN 0.740 nan 8.360 nan 0.000 0.450 167 W N 0.919 122.076 121.300 -0.238 0.000 2.374 167 W HA -0.164 4.497 4.660 0.001 0.000 0.288 167 W C 2.295 178.380 176.519 -0.722 0.000 1.218 167 W CA 0.607 57.694 57.345 -0.429 0.000 1.245 167 W CB -0.567 28.705 29.460 -0.314 0.000 1.126 167 W HN 0.173 nan 8.180 nan 0.000 0.545 168 L N 0.134 121.215 121.223 -0.237 0.000 1.970 168 L HA -0.264 4.076 4.340 0.000 0.000 0.212 168 L C 2.134 178.910 176.870 -0.157 0.000 1.071 168 L CA 2.281 57.019 54.840 -0.170 0.000 0.751 168 L CB -1.463 40.494 42.059 -0.171 0.000 0.889 168 L HN 0.129 nan 8.230 nan 0.000 0.432 169 H N -1.454 117.510 119.070 -0.177 0.000 2.492 169 H HA -0.158 4.398 4.556 0.000 0.000 0.296 169 H C 2.210 177.416 175.328 -0.204 0.000 1.095 169 H CA 0.949 56.890 56.048 -0.178 0.000 1.281 169 H CB 0.087 29.747 29.762 -0.170 0.000 1.374 169 H HN 0.275 nan 8.280 nan 0.000 0.545 170 R N 0.327 120.734 120.500 -0.155 0.000 2.057 170 R HA -0.112 4.228 4.340 0.000 0.000 0.224 170 R C 1.556 177.848 176.300 -0.015 0.000 1.136 170 R CA 1.090 57.083 56.100 -0.178 0.000 0.968 170 R CB -0.322 29.768 30.300 -0.350 0.000 0.863 170 R HN 0.312 nan 8.270 nan 0.000 0.433 171 Y N 1.354 121.679 120.300 0.042 0.000 2.081 171 Y HA -0.242 4.308 4.550 0.001 0.000 0.280 171 Y C 2.323 178.127 175.900 -0.160 0.000 1.163 171 Y CA 0.908 59.048 58.100 0.067 0.000 1.135 171 Y CB -0.986 37.495 38.460 0.035 0.000 0.970 171 Y HN -0.008 nan 8.280 nan 0.000 0.498 172 L N 0.201 121.381 121.223 -0.071 0.000 2.042 172 L HA -0.218 4.122 4.340 0.000 0.000 0.210 172 L C 2.212 178.945 176.870 -0.229 0.000 1.076 172 L CA 1.626 56.305 54.840 -0.267 0.000 0.749 172 L CB -1.116 40.775 42.059 -0.280 0.000 0.893 172 L HN 0.170 nan 8.230 nan 0.000 0.432 173 K N -0.539 119.784 120.400 -0.129 0.000 2.026 173 K HA -0.121 4.200 4.320 0.000 0.000 0.208 173 K C 1.882 178.430 176.600 -0.087 0.000 1.048 173 K CA 1.474 57.697 56.287 -0.105 0.000 0.929 173 K CB -0.315 32.133 32.500 -0.086 0.000 0.713 173 K HN 0.475 nan 8.250 nan 0.000 0.439 174 N N 0.134 118.820 118.700 -0.025 0.000 2.166 174 N HA -0.111 4.629 4.740 0.000 0.000 0.186 174 N C 1.442 176.952 175.510 0.001 0.000 1.019 174 N CA 1.218 54.300 53.050 0.053 0.000 0.856 174 N CB -0.010 38.595 38.487 0.196 0.000 0.993 174 N HN 0.196 nan 8.380 nan 0.000 0.426 175 G N 0.209 108.833 108.800 -0.293 0.000 4.098 175 G HA2 0.017 3.977 3.960 0.000 0.000 0.300 175 G HA3 0.017 3.977 3.960 0.000 0.000 0.300 175 G C 0.757 175.292 174.900 -0.607 0.000 1.187 175 G CA -0.353 44.320 45.100 -0.711 0.000 0.964 175 G HN 0.097 nan 8.290 nan 0.000 0.559 176 N N 1.790 120.293 118.700 -0.329 0.000 2.043 176 N HA -0.153 4.587 4.740 0.000 0.000 0.193 176 N C 2.475 177.884 175.510 -0.167 0.000 1.037 176 N CA 1.870 54.783 53.050 -0.227 0.000 0.851 176 N CB -0.028 38.373 38.487 -0.144 0.000 1.027 176 N HN 0.266 nan 8.380 nan 0.000 0.422 177 A N -1.170 121.574 122.820 -0.127 0.000 1.972 177 A HA -0.107 4.213 4.320 0.000 0.000 0.219 177 A C 2.215 179.753 177.584 -0.077 0.000 1.169 177 A CA 2.105 54.097 52.037 -0.076 0.000 0.635 177 A CB -0.871 18.103 19.000 -0.043 0.000 0.810 177 A HN 0.455 nan 8.150 nan 0.000 0.446 178 T N 0.042 114.517 114.554 -0.131 0.000 2.837 178 T HA 0.069 4.419 4.350 0.000 0.000 0.248 178 T C 1.806 176.439 174.700 -0.112 0.000 1.033 178 T CA 1.058 63.096 62.100 -0.103 0.000 1.150 178 T CB -0.433 68.392 68.868 -0.071 0.000 0.865 178 T HN 0.316 nan 8.240 nan 0.000 0.425 179 L N 1.183 122.270 121.223 -0.227 0.000 2.129 179 L HA -0.046 4.294 4.340 0.000 0.000 0.212 179 L C 1.848 178.744 176.870 0.044 0.000 1.087 179 L CA 1.142 55.906 54.840 -0.127 0.000 0.757 179 L CB -0.729 41.135 42.059 -0.325 0.000 0.896 179 L HN 0.270 nan 8.230 nan 0.000 0.434 180 L N -1.109 120.122 121.223 0.014 0.000 2.653 180 L HA 0.151 4.491 4.340 0.000 0.000 0.231 180 L C 0.764 177.698 176.870 0.106 0.000 1.153 180 L CA -0.482 54.403 54.840 0.075 0.000 0.933 180 L CB -0.407 41.672 42.059 0.034 0.000 1.175 180 L HN 0.053 nan 8.230 nan 0.000 0.473 181 R N 2.496 123.065 120.500 0.116 0.000 2.489 181 R HA 0.100 4.440 4.340 0.000 0.000 0.287 181 R C 0.145 176.599 176.300 0.257 0.000 1.053 181 R CA 0.219 56.394 56.100 0.126 0.000 1.036 181 R CB 0.239 30.573 30.300 0.056 0.000 0.966 181 R HN 0.169 nan 8.270 nan 0.000 0.432 182 T N 0.765 115.445 114.554 0.209 0.000 3.155 182 T HA 0.311 4.661 4.350 0.000 0.000 0.384 182 T C -0.733 174.131 174.700 0.273 0.000 1.351 182 T CA -1.039 61.213 62.100 0.254 0.000 1.198 182 T CB 0.353 69.296 68.868 0.125 0.000 1.106 182 T HN 0.338 nan 8.240 nan 0.000 0.564 183 D N 2.570 123.174 120.400 0.339 0.000 2.371 183 D HA 0.279 4.919 4.640 0.000 0.000 0.256 183 D C 0.381 176.882 176.300 0.335 0.000 1.193 183 D CA 0.452 54.624 54.000 0.285 0.000 0.881 183 D CB 1.284 42.243 40.800 0.266 0.000 1.143 183 D HN 0.563 nan 8.370 nan 0.000 0.473 184 S N 2.982 118.849 115.700 0.279 0.000 2.580 184 S HA 0.414 4.885 4.470 0.000 0.000 0.274 184 S C -2.371 172.370 174.600 0.236 0.000 1.329 184 S CA -1.299 57.085 58.200 0.306 0.000 1.036 184 S CB 0.530 63.868 63.200 0.230 0.000 0.919 184 S HN 0.176 nan 8.310 nan 0.000 0.515 185 P HA 0.319 nan 4.420 nan 0.000 0.281 185 P C -1.412 175.965 177.300 0.128 0.000 1.249 185 P CA -0.667 62.541 63.100 0.181 0.000 0.810 185 P CB 0.316 32.161 31.700 0.241 0.000 1.008 186 K N 0.814 121.265 120.400 0.085 0.000 2.183 186 K HA 0.717 5.037 4.320 0.000 0.000 0.274 186 K C -0.292 176.368 176.600 0.098 0.000 1.009 186 K CA -0.888 55.442 56.287 0.072 0.000 0.888 186 K CB 1.080 33.601 32.500 0.034 0.000 1.078 186 K HN 0.388 nan 8.250 nan 0.000 0.459 187 A N 3.581 126.461 122.820 0.099 0.000 2.425 187 A HA 0.203 4.523 4.320 0.000 0.000 0.249 187 A C -0.718 176.986 177.584 0.201 0.000 1.084 187 A CA -0.048 52.064 52.037 0.124 0.000 0.781 187 A CB -0.047 19.007 19.000 0.089 0.000 1.019 187 A HN 0.994 nan 8.150 nan 0.000 0.490 188 H N 0.291 119.416 119.070 0.091 0.000 3.153 188 H HA 0.464 5.020 4.556 -0.000 0.000 0.323 188 H C -1.891 173.548 175.328 0.185 0.000 1.096 188 H CA -0.664 55.453 56.048 0.115 0.000 1.385 188 H CB 1.264 31.098 29.762 0.119 0.000 2.027 188 H HN 0.565 nan 8.280 nan 0.000 0.499 189 V N 2.700 122.644 119.914 0.051 0.000 3.126 189 V HA 0.713 4.833 4.120 0.000 0.000 0.314 189 V C -0.163 175.894 176.094 -0.061 0.000 1.138 189 V CA -0.729 61.598 62.300 0.044 0.000 1.034 189 V CB 1.981 33.918 31.823 0.189 0.000 1.075 189 V HN 0.865 nan 8.190 nan 0.000 0.442 190 T N 0.730 115.315 114.554 0.052 0.000 2.942 190 T HA 0.605 4.955 4.350 0.000 0.000 0.327 190 T C -1.581 173.161 174.700 0.070 0.000 1.360 190 T CA -0.668 61.419 62.100 -0.022 0.000 1.055 190 T CB 1.568 70.423 68.868 -0.022 0.000 1.261 190 T HN 1.199 nan 8.240 nan 0.000 0.485 191 H N -0.423 118.605 119.070 -0.070 0.000 2.667 191 H HA 0.788 5.344 4.556 0.000 0.000 0.353 191 H C -1.218 174.018 175.328 -0.153 0.000 1.072 191 H CA -0.805 55.210 56.048 -0.056 0.000 1.214 191 H CB 0.663 30.407 29.762 -0.031 0.000 1.600 191 H HN 0.531 nan 8.280 nan 0.000 0.527 192 H N 2.297 121.412 119.070 0.076 0.000 2.502 192 H HA 0.304 4.860 4.556 0.000 0.000 0.338 192 H C -2.201 173.145 175.328 0.030 0.000 1.155 192 H CA -2.496 53.565 56.048 0.023 0.000 1.237 192 H CB 1.663 31.413 29.762 -0.020 0.000 1.534 192 H HN 0.621 nan 8.280 nan 0.000 0.523 193 P HA 0.104 nan 4.420 nan 0.000 0.218 193 P C -0.743 176.593 177.300 0.061 0.000 1.793 193 P CA -0.389 62.760 63.100 0.082 0.000 0.941 193 P CB 0.100 31.833 31.700 0.056 0.000 1.919 194 R N 0.794 121.324 120.500 0.051 0.000 2.401 194 R HA 0.057 4.397 4.340 0.000 0.000 0.299 194 R C 1.505 177.806 176.300 0.002 0.000 1.064 194 R CA 0.072 56.180 56.100 0.013 0.000 1.000 194 R CB -0.278 30.015 30.300 -0.011 0.000 0.973 194 R HN 0.303 nan 8.270 nan 0.000 0.438 195 S N 1.663 117.362 115.700 -0.002 0.000 2.504 195 S HA -0.239 4.231 4.470 0.000 0.000 0.257 195 S C 1.314 175.909 174.600 -0.009 0.000 0.986 195 S CA 1.338 59.535 58.200 -0.004 0.000 0.965 195 S CB -0.067 63.130 63.200 -0.006 0.000 0.744 195 S HN 0.576 nan 8.310 nan 0.000 0.523 196 K N 1.152 121.543 120.400 -0.016 0.000 2.476 196 K HA 0.308 4.628 4.320 0.000 0.000 0.196 196 K C 1.054 177.643 176.600 -0.019 0.000 1.025 196 K CA 0.500 56.776 56.287 -0.019 0.000 1.138 196 K CB -0.712 31.772 32.500 -0.027 0.000 0.860 196 K HN 0.496 nan 8.250 nan 0.000 0.515 197 G N 0.956 109.747 108.800 -0.015 0.000 2.198 197 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 197 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 197 G C -0.487 174.398 174.900 -0.026 0.000 1.042 197 G CA 0.453 45.544 45.100 -0.015 0.000 0.791 197 G HN 0.478 nan 8.290 nan 0.000 0.502 198 E N -1.706 118.476 120.200 -0.030 0.000 2.355 198 E HA 0.741 5.091 4.350 0.000 0.000 0.261 198 E C -0.069 176.505 176.600 -0.043 0.000 0.943 198 E CA -0.937 55.432 56.400 -0.051 0.000 0.806 198 E CB 2.453 32.114 29.700 -0.064 0.000 1.286 198 E HN 0.209 nan 8.360 nan 0.000 0.424 199 V N -0.113 119.757 119.914 -0.074 0.000 3.126 199 V HA 0.567 4.688 4.120 0.000 0.000 0.314 199 V C -0.641 175.408 176.094 -0.075 0.000 1.138 199 V CA -0.906 61.365 62.300 -0.048 0.000 1.034 199 V CB 2.080 33.845 31.823 -0.095 0.000 1.075 199 V HN 0.845 nan 8.190 nan 0.000 0.442 200 T N 1.070 115.624 114.554 -0.001 0.000 3.008 200 T HA 0.569 4.919 4.350 0.000 0.000 0.328 200 T C -0.761 173.943 174.700 0.006 0.000 1.020 200 T CA -0.323 61.749 62.100 -0.046 0.000 1.043 200 T CB 0.607 69.466 68.868 -0.015 0.000 1.010 200 T HN 0.419 nan 8.240 nan 0.000 0.466 201 L N 2.977 124.091 121.223 -0.182 0.000 2.361 201 L HA 0.500 4.840 4.340 0.000 0.000 0.278 201 L C 0.577 177.483 176.870 0.061 0.000 1.113 201 L CA -0.478 54.300 54.840 -0.104 0.000 0.849 201 L CB 0.492 42.339 42.059 -0.353 0.000 1.155 201 L HN 0.391 nan 8.230 nan 0.000 0.452 202 R N 2.881 123.546 120.500 0.275 0.000 2.275 202 R HA 0.244 4.584 4.340 0.000 0.000 0.326 202 R C -0.957 175.538 176.300 0.325 0.000 0.973 202 R CA -0.317 55.958 56.100 0.291 0.000 0.854 202 R CB 0.961 31.319 30.300 0.096 0.000 1.156 202 R HN 0.616 nan 8.270 nan 0.000 0.487 203 c N 6.778 125.630 118.600 0.419 0.000 2.345 203 c HA 0.355 4.925 4.570 0.000 0.000 0.349 203 c C -0.627 173.501 174.090 0.062 0.000 1.130 203 c CA -0.684 55.674 56.329 0.047 0.000 1.574 203 c CB -1.340 40.889 42.510 -0.468 0.000 2.108 203 c HN 0.816 nan 8.230 nan 0.000 0.516 204 W N 4.904 126.199 121.300 -0.009 0.000 2.335 204 W HA 0.548 5.207 4.660 -0.001 0.000 0.307 204 W C 0.200 176.783 176.519 0.106 0.000 1.117 204 W CA -0.357 57.047 57.345 0.097 0.000 1.228 204 W CB 1.031 30.594 29.460 0.172 0.000 1.240 204 W HN 0.821 nan 8.180 nan 0.000 0.468 205 A N 5.658 128.674 122.820 0.327 0.000 2.303 205 A HA 0.887 5.207 4.320 0.000 0.000 0.320 205 A C -1.074 176.474 177.584 -0.060 0.000 1.192 205 A CA -0.540 51.562 52.037 0.108 0.000 0.821 205 A CB 0.584 19.618 19.000 0.058 0.000 1.188 205 A HN 0.685 nan 8.150 nan 0.000 0.492 206 L N 1.101 122.262 121.223 -0.102 0.000 2.303 206 L HA 0.786 5.126 4.340 0.000 0.000 0.256 206 L C 0.983 177.742 176.870 -0.185 0.000 1.034 206 L CA -0.770 53.961 54.840 -0.181 0.000 0.832 206 L CB 1.525 43.553 42.059 -0.052 0.000 1.403 206 L HN 1.110 nan 8.230 nan 0.000 0.419 207 G N 1.803 110.533 108.800 -0.116 0.000 2.334 207 G HA2 -0.238 3.722 3.960 0.000 0.000 0.279 207 G HA3 -0.238 3.722 3.960 0.000 0.000 0.279 207 G C -0.644 174.370 174.900 0.191 0.000 0.918 207 G CA 0.421 45.547 45.100 0.044 0.000 1.314 207 G HN 0.496 nan 8.290 nan 0.000 0.463 208 F N -0.683 119.357 119.950 0.151 0.000 2.593 208 F HA 0.911 5.437 4.527 -0.000 0.000 0.320 208 F C -0.667 175.276 175.800 0.239 0.000 1.060 208 F CA -4.348 53.703 58.000 0.086 0.000 0.940 208 F CB 1.266 40.171 39.000 -0.159 0.000 1.268 208 F HN 0.399 nan 8.300 nan 0.000 0.475 209 Y N 2.293 122.715 120.300 0.203 0.000 2.409 209 Y HA 0.467 5.017 4.550 -0.000 0.000 0.321 209 Y C -3.067 172.926 175.900 0.155 0.000 1.209 209 Y CA -1.669 56.521 58.100 0.150 0.000 1.086 209 Y CB 2.074 40.684 38.460 0.251 0.000 1.320 209 Y HN 0.529 nan 8.280 nan 0.000 0.440 210 P HA 0.190 nan 4.420 nan 0.000 0.288 210 P C -0.196 176.712 177.300 -0.654 0.000 1.291 210 P CA 0.734 63.349 63.100 -0.809 0.000 0.766 210 P CB 0.847 32.198 31.700 -0.582 0.000 1.242 211 A N -1.266 121.107 122.820 -0.746 0.000 2.044 211 A HA 0.013 4.333 4.320 0.000 0.000 0.213 211 A C 0.682 177.893 177.584 -0.622 0.000 1.169 211 A CA 0.511 52.041 52.037 -0.846 0.000 0.724 211 A CB -0.969 17.478 19.000 -0.922 0.000 0.840 211 A HN 0.384 nan 8.150 nan 0.000 0.463 212 D N 0.642 120.799 120.400 -0.406 0.000 2.518 212 D HA 0.130 4.770 4.640 0.000 0.000 0.270 212 D C -0.654 175.520 176.300 -0.210 0.000 1.338 212 D CA 1.084 54.931 54.000 -0.254 0.000 0.983 212 D CB -0.045 40.645 40.800 -0.184 0.000 1.126 212 D HN 0.435 nan 8.370 nan 0.000 0.543 213 I N 1.423 121.869 120.570 -0.206 0.000 2.619 213 I HA 0.185 4.355 4.170 0.000 0.000 0.292 213 I C -0.580 175.528 176.117 -0.016 0.000 1.100 213 I CA -0.467 60.767 61.300 -0.109 0.000 1.043 213 I CB 1.842 39.704 38.000 -0.230 0.000 1.239 213 I HN -0.020 nan 8.210 nan 0.000 0.420 214 T N 7.676 122.271 114.554 0.067 0.000 2.837 214 T HA 0.643 4.993 4.350 0.000 0.000 0.285 214 T C -0.898 173.843 174.700 0.069 0.000 0.984 214 T CA -0.316 61.841 62.100 0.096 0.000 1.049 214 T CB 1.236 70.228 68.868 0.206 0.000 0.947 214 T HN 0.403 nan 8.240 nan 0.000 0.472 215 L N 3.672 124.894 121.223 -0.001 0.000 2.614 215 L HA 0.608 4.948 4.340 0.000 0.000 0.264 215 L C -0.521 176.271 176.870 -0.129 0.000 0.940 215 L CA -0.015 54.771 54.840 -0.091 0.000 0.903 215 L CB 1.935 43.951 42.059 -0.070 0.000 1.306 215 L HN 0.899 nan 8.230 nan 0.000 0.410 216 T N -0.609 113.815 114.554 -0.216 0.000 2.816 216 T HA 0.622 4.972 4.350 0.000 0.000 0.299 216 T C -1.274 173.245 174.700 -0.302 0.000 1.230 216 T CA -0.718 61.284 62.100 -0.162 0.000 1.007 216 T CB 1.032 69.872 68.868 -0.046 0.000 1.289 216 T HN 0.444 nan 8.240 nan 0.000 0.508 217 W N 0.848 122.158 121.300 0.016 0.000 2.551 217 W HA 0.634 5.293 4.660 -0.000 0.000 0.330 217 W C 0.392 176.939 176.519 0.047 0.000 1.063 217 W CA -0.540 56.830 57.345 0.042 0.000 1.222 217 W CB 1.633 31.132 29.460 0.065 0.000 1.349 217 W HN 0.536 nan 8.180 nan 0.000 0.536 218 Q N 1.641 121.626 119.800 0.307 0.000 2.486 218 Q HA 0.706 5.046 4.340 0.000 0.000 0.274 218 Q C -1.146 174.957 176.000 0.171 0.000 1.076 218 Q CA -1.234 54.675 55.803 0.176 0.000 0.872 218 Q CB 2.454 31.243 28.738 0.085 0.000 1.383 218 Q HN 0.583 nan 8.270 nan 0.000 0.478 219 L N 2.735 123.999 121.223 0.069 0.000 2.847 219 L HA 0.091 4.431 4.340 0.000 0.000 0.243 219 L C -1.124 175.734 176.870 -0.020 0.000 0.978 219 L CA -0.275 54.551 54.840 -0.023 0.000 1.030 219 L CB 0.718 42.736 42.059 -0.068 0.000 1.351 219 L HN 0.824 nan 8.230 nan 0.000 0.512 220 N N 2.610 121.299 118.700 -0.019 0.000 2.610 220 N HA -0.171 4.569 4.740 0.000 0.000 0.271 220 N C 0.919 176.432 175.510 0.005 0.000 1.146 220 N CA 1.900 54.943 53.050 -0.011 0.000 0.711 220 N CB -0.617 37.855 38.487 -0.024 0.000 0.883 220 N HN 1.069 nan 8.380 nan 0.000 0.548 221 G N 0.568 109.376 108.800 0.014 0.000 2.934 221 G HA2 -0.394 3.566 3.960 0.000 0.000 0.231 221 G HA3 -0.394 3.566 3.960 0.000 0.000 0.231 221 G C -0.030 174.888 174.900 0.030 0.000 1.235 221 G CA 0.929 46.042 45.100 0.022 0.000 0.812 221 G HN 0.688 nan 8.290 nan 0.000 0.521 222 E N 2.688 122.904 120.200 0.027 0.000 2.373 222 E HA 0.341 4.691 4.350 0.000 0.000 0.267 222 E C 0.366 176.994 176.600 0.047 0.000 1.032 222 E CA 0.084 56.505 56.400 0.034 0.000 0.889 222 E CB 0.748 30.464 29.700 0.027 0.000 0.984 222 E HN 0.718 nan 8.360 nan 0.000 0.425 223 E N 3.057 123.292 120.200 0.057 0.000 2.134 223 E HA 0.166 4.516 4.350 0.000 0.000 0.278 223 E C 0.236 176.893 176.600 0.095 0.000 0.959 223 E CA -0.601 55.845 56.400 0.077 0.000 0.783 223 E CB 0.893 30.632 29.700 0.065 0.000 1.095 223 E HN 0.383 nan 8.360 nan 0.000 0.399 224 L N 3.188 124.494 121.223 0.138 0.000 3.053 224 L HA -0.050 4.290 4.340 0.000 0.000 0.244 224 L C 1.267 178.225 176.870 0.147 0.000 1.430 224 L CA 0.195 55.126 54.840 0.152 0.000 1.143 224 L CB -0.982 41.208 42.059 0.217 0.000 1.539 224 L HN 0.586 nan 8.230 nan 0.000 0.442 225 T N -4.304 110.315 114.554 0.107 0.000 3.155 225 T HA -0.108 4.242 4.350 0.000 0.000 0.264 225 T C 1.505 176.248 174.700 0.071 0.000 1.160 225 T CA 0.531 62.684 62.100 0.089 0.000 1.075 225 T CB 0.060 68.966 68.868 0.063 0.000 0.921 225 T HN 0.383 nan 8.240 nan 0.000 0.533 226 Q N 1.005 120.846 119.800 0.068 0.000 2.304 226 Q HA 0.086 4.426 4.340 0.000 0.000 0.204 226 Q C 1.481 177.505 176.000 0.040 0.000 0.936 226 Q CA 0.855 56.685 55.803 0.046 0.000 0.878 226 Q CB 0.055 28.815 28.738 0.037 0.000 0.983 226 Q HN 0.607 nan 8.270 nan 0.000 0.516 227 D N 1.080 121.505 120.400 0.042 0.000 2.349 227 D HA 0.020 4.660 4.640 0.000 0.000 0.215 227 D C 0.722 177.030 176.300 0.013 0.000 1.016 227 D CA 0.162 54.168 54.000 0.011 0.000 0.870 227 D CB 0.131 40.919 40.800 -0.020 0.000 0.917 227 D HN 0.339 nan 8.370 nan 0.000 0.524 228 M N 0.825 120.474 119.600 0.082 0.000 3.011 228 M HA 0.239 4.719 4.480 0.000 0.000 0.292 228 M C 0.094 176.463 176.300 0.116 0.000 1.440 228 M CA -0.093 55.307 55.300 0.167 0.000 1.552 228 M CB 0.629 33.488 32.600 0.431 0.000 1.187 228 M HN -0.372 nan 8.290 nan 0.000 0.520 229 E N 4.620 124.863 120.200 0.071 0.000 2.299 229 E HA 0.288 4.638 4.350 0.000 0.000 0.272 229 E C -1.160 175.428 176.600 -0.020 0.000 1.043 229 E CA -0.174 56.237 56.400 0.019 0.000 0.895 229 E CB 0.641 30.358 29.700 0.028 0.000 1.011 229 E HN 0.744 nan 8.360 nan 0.000 0.432 230 L N 2.526 123.650 121.223 -0.165 0.000 2.235 230 L HA 0.596 4.936 4.340 0.000 0.000 0.260 230 L C 0.384 176.856 176.870 -0.663 0.000 1.025 230 L CA -1.170 53.417 54.840 -0.422 0.000 0.836 230 L CB -0.500 41.416 42.059 -0.238 0.000 1.395 230 L HN 0.164 nan 8.230 nan 0.000 0.443 231 V N -2.569 116.766 119.914 -0.966 0.000 3.610 231 V HA 0.535 4.655 4.120 0.000 0.000 0.285 231 V C -0.066 175.811 176.094 -0.362 0.000 1.012 231 V CA -0.665 61.182 62.300 -0.754 0.000 0.975 231 V CB 0.527 31.785 31.823 -0.941 0.000 1.247 231 V HN 0.864 nan 8.190 nan 0.000 0.424 232 E N 0.912 120.970 120.200 -0.237 0.000 2.113 232 E HA 0.345 4.695 4.350 0.000 0.000 0.273 232 E C -0.306 176.260 176.600 -0.056 0.000 0.924 232 E CA -0.541 55.788 56.400 -0.117 0.000 0.764 232 E CB 1.093 30.748 29.700 -0.074 0.000 1.104 232 E HN 0.982 nan 8.360 nan 0.000 0.406 233 T N 2.665 117.207 114.554 -0.021 0.000 2.609 233 T HA -0.031 4.319 4.350 0.000 0.000 0.257 233 T C -0.141 174.659 174.700 0.166 0.000 1.032 233 T CA -0.287 61.863 62.100 0.084 0.000 1.244 233 T CB -0.265 68.612 68.868 0.016 0.000 1.003 233 T HN 0.321 nan 8.240 nan 0.000 0.507 234 R N 2.151 122.804 120.500 0.255 0.000 2.637 234 R HA 0.662 5.002 4.340 0.000 0.000 0.291 234 R C -3.372 173.173 176.300 0.408 0.000 0.963 234 R CA -3.220 53.052 56.100 0.287 0.000 0.901 234 R CB -0.438 29.963 30.300 0.170 0.000 1.160 234 R HN 0.223 nan 8.270 nan 0.000 0.457 235 P HA 0.073 nan 4.420 nan 0.000 0.268 235 P C 0.095 177.293 177.300 -0.171 0.000 1.282 235 P CA 0.180 63.127 63.100 -0.255 0.000 0.880 235 P CB 0.853 32.418 31.700 -0.225 0.000 0.971 236 A N 4.152 126.877 122.820 -0.158 0.000 1.859 236 A HA 0.013 4.334 4.320 0.000 0.000 0.217 236 A C 1.704 179.239 177.584 -0.082 0.000 1.198 236 A CA 2.499 54.503 52.037 -0.055 0.000 0.629 236 A CB -1.159 17.823 19.000 -0.029 0.000 0.830 236 A HN 0.551 nan 8.150 nan 0.000 0.446 237 G N -1.657 107.058 108.800 -0.141 0.000 4.432 237 G HA2 -0.101 3.859 3.960 0.000 0.000 0.158 237 G HA3 -0.101 3.859 3.960 0.000 0.000 0.158 237 G C 0.876 175.717 174.900 -0.098 0.000 1.637 237 G CA 1.052 46.091 45.100 -0.102 0.000 0.900 237 G HN 0.519 nan 8.290 nan 0.000 0.292 238 D N 1.310 121.666 120.400 -0.072 0.000 2.123 238 D HA 0.229 4.869 4.640 0.000 0.000 0.196 238 D C 1.732 177.996 176.300 -0.061 0.000 0.992 238 D CA 2.835 56.804 54.000 -0.051 0.000 0.833 238 D CB -0.453 40.329 40.800 -0.031 0.000 0.954 238 D HN 1.428 nan 8.370 nan 0.000 0.455 239 G N -0.933 107.814 108.800 -0.088 0.000 3.897 239 G HA2 -0.033 3.927 3.960 0.000 0.000 0.207 239 G HA3 -0.033 3.927 3.960 0.000 0.000 0.207 239 G C 0.265 175.172 174.900 0.010 0.000 0.872 239 G CA 0.317 45.374 45.100 -0.071 0.000 0.872 239 G HN 0.577 nan 8.290 nan 0.000 0.442 240 T N 0.599 115.195 114.554 0.070 0.000 2.889 240 T HA 0.723 5.073 4.350 0.000 0.000 0.291 240 T C 0.051 174.887 174.700 0.228 0.000 0.995 240 T CA -0.386 61.900 62.100 0.311 0.000 1.092 240 T CB 1.769 70.776 68.868 0.231 0.000 0.954 240 T HN 0.023 nan 8.240 nan 0.000 0.506 241 F N 0.751 120.930 119.950 0.382 0.000 2.476 241 F HA 0.623 5.150 4.527 -0.000 0.000 0.358 241 F C 0.862 176.676 175.800 0.025 0.000 1.091 241 F CA -0.877 57.324 58.000 0.336 0.000 1.131 241 F CB 0.763 40.086 39.000 0.539 0.000 1.653 241 F HN 0.798 nan 8.300 nan 0.000 0.518 242 Q N -0.008 119.922 119.800 0.217 0.000 2.575 242 Q HA 0.581 4.921 4.340 0.000 0.000 0.290 242 Q C -1.884 174.145 176.000 0.048 0.000 0.963 242 Q CA -1.250 54.373 55.803 -0.300 0.000 0.783 242 Q CB 3.156 31.902 28.738 0.013 0.000 1.467 242 Q HN 0.598 nan 8.270 nan 0.000 0.402 243 K N 0.593 120.985 120.400 -0.013 0.000 2.556 243 K HA 0.595 4.915 4.320 0.000 0.000 0.274 243 K C -1.988 174.610 176.600 -0.004 0.000 0.966 243 K CA -0.585 55.735 56.287 0.054 0.000 0.865 243 K CB 2.105 34.728 32.500 0.205 0.000 1.444 243 K HN 0.783 nan 8.250 nan 0.000 0.433 244 W N 0.932 122.072 121.300 -0.266 0.000 3.167 244 W HA 0.786 5.445 4.660 -0.001 0.000 0.324 244 W C -1.952 174.403 176.519 -0.273 0.000 1.230 244 W CA -0.975 56.076 57.345 -0.489 0.000 1.184 244 W CB 1.064 29.746 29.460 -1.296 0.000 1.414 244 W HN 0.681 nan 8.180 nan 0.000 0.551 245 A N 1.607 124.594 122.820 0.279 0.000 2.380 245 A HA 0.736 5.056 4.320 0.000 0.000 0.315 245 A C -1.235 176.806 177.584 0.762 0.000 1.101 245 A CA -0.697 51.581 52.037 0.400 0.000 0.771 245 A CB 1.909 21.021 19.000 0.188 0.000 1.287 245 A HN 0.617 nan 8.150 nan 0.000 0.436 246 S N 0.004 116.092 115.700 0.646 0.000 2.557 246 S HA 0.643 5.113 4.470 0.000 0.000 0.291 246 S C -1.808 172.747 174.600 -0.076 0.000 1.116 246 S CA -0.439 57.954 58.200 0.321 0.000 0.992 246 S CB 1.371 64.786 63.200 0.358 0.000 1.028 246 S HN 1.727 nan 8.310 nan 0.000 0.484 247 V N 6.073 125.698 119.914 -0.483 0.000 2.567 247 V HA 0.502 4.622 4.120 0.000 0.000 0.298 247 V C -0.997 174.797 176.094 -0.501 0.000 1.047 247 V CA -0.490 61.442 62.300 -0.615 0.000 0.880 247 V CB 1.808 32.995 31.823 -1.061 0.000 1.009 247 V HN 0.745 nan 8.190 nan 0.000 0.429 248 V N 7.329 127.045 119.914 -0.329 0.000 2.405 248 V HA 0.377 4.497 4.120 0.000 0.000 0.264 248 V C 0.114 176.007 176.094 -0.335 0.000 1.048 248 V CA 0.084 62.225 62.300 -0.266 0.000 0.966 248 V CB 1.241 32.966 31.823 -0.164 0.000 1.015 248 V HN 0.705 nan 8.190 nan 0.000 0.477 249 V N 8.271 127.971 119.914 -0.358 0.000 2.525 249 V HA 0.611 4.731 4.120 0.000 0.000 0.299 249 V C -2.527 173.426 176.094 -0.235 0.000 1.034 249 V CA -2.322 59.727 62.300 -0.418 0.000 0.863 249 V CB 2.751 34.100 31.823 -0.790 0.000 0.999 249 V HN 0.677 nan 8.190 nan 0.000 0.423 250 P HA 0.193 nan 4.420 nan 0.000 0.269 250 P C -0.391 176.867 177.300 -0.071 0.000 1.217 250 P CA -0.037 63.012 63.100 -0.084 0.000 0.783 250 P CB 0.446 32.117 31.700 -0.049 0.000 0.898 251 L N 0.870 122.060 121.223 -0.056 0.000 2.461 251 L HA 0.195 4.535 4.340 0.000 0.000 0.259 251 L C 2.198 179.051 176.870 -0.029 0.000 1.248 251 L CA 1.766 56.572 54.840 -0.057 0.000 0.823 251 L CB -1.344 40.687 42.059 -0.047 0.000 1.111 251 L HN 0.779 nan 8.230 nan 0.000 0.516 252 G N 0.204 108.985 108.800 -0.031 0.000 4.300 252 G HA2 -0.456 3.504 3.960 0.000 0.000 0.222 252 G HA3 -0.456 3.504 3.960 0.000 0.000 0.222 252 G C 1.121 176.030 174.900 0.016 0.000 1.344 252 G CA 0.949 46.044 45.100 -0.009 0.000 1.014 252 G HN 0.794 nan 8.290 nan 0.000 0.641 253 K N 2.067 122.493 120.400 0.043 0.000 2.432 253 K HA 0.213 4.533 4.320 0.000 0.000 0.196 253 K C 2.102 178.813 176.600 0.186 0.000 1.038 253 K CA 1.529 57.872 56.287 0.093 0.000 0.986 253 K CB -0.269 32.304 32.500 0.123 0.000 0.782 253 K HN 0.746 nan 8.250 nan 0.000 0.485 254 E N 2.871 123.154 120.200 0.138 0.000 2.048 254 E HA -0.405 3.945 4.350 0.000 0.000 0.202 254 E C 1.940 178.665 176.600 0.208 0.000 1.021 254 E CA 1.864 58.362 56.400 0.163 0.000 0.825 254 E CB -0.780 28.894 29.700 -0.044 0.000 0.756 254 E HN 0.660 nan 8.360 nan 0.000 0.454 255 Q N 0.833 120.685 119.800 0.088 0.000 2.366 255 Q HA -0.243 4.098 4.340 0.000 0.000 0.214 255 Q C 1.673 177.717 176.000 0.074 0.000 0.994 255 Q CA 1.851 57.697 55.803 0.072 0.000 0.909 255 Q CB -0.696 28.063 28.738 0.035 0.000 0.918 255 Q HN 0.446 nan 8.270 nan 0.000 0.436 256 N N -0.341 118.386 118.700 0.046 0.000 2.250 256 N HA -0.035 4.705 4.740 0.000 0.000 0.181 256 N C -0.147 175.311 175.510 -0.088 0.000 1.017 256 N CA 0.397 53.401 53.050 -0.077 0.000 0.866 256 N CB 0.045 38.395 38.487 -0.229 0.000 0.985 256 N HN 0.225 nan 8.380 nan 0.000 0.429 257 Y N 1.463 121.790 120.300 0.046 0.000 2.397 257 Y HA 0.072 4.622 4.550 0.001 0.000 0.335 257 Y C 1.314 177.331 175.900 0.195 0.000 1.213 257 Y CA -0.138 58.018 58.100 0.093 0.000 1.391 257 Y CB 0.667 39.135 38.460 0.013 0.000 1.293 257 Y HN -0.056 nan 8.280 nan 0.000 0.557 258 T N -1.387 113.440 114.554 0.455 0.000 2.812 258 T HA 0.585 4.935 4.350 0.000 0.000 0.294 258 T C -1.189 173.768 174.700 0.429 0.000 1.159 258 T CA -1.012 61.327 62.100 0.398 0.000 1.008 258 T CB 1.419 70.389 68.868 0.170 0.000 1.289 258 T HN 0.815 nan 8.240 nan 0.000 0.514 259 c N 0.701 119.291 118.600 -0.017 0.000 2.667 259 c HA 0.911 5.481 4.570 0.000 0.000 0.323 259 c C -0.951 172.946 174.090 -0.323 0.000 1.214 259 c CA -0.472 55.532 56.329 -0.542 0.000 1.721 259 c CB 1.121 43.009 42.510 -1.036 0.000 2.275 259 c HN 1.012 nan 8.230 nan 0.000 0.491 260 R N 2.521 122.788 120.500 -0.388 0.000 2.564 260 R HA 0.644 4.984 4.340 0.000 0.000 0.284 260 R C -2.019 174.059 176.300 -0.369 0.000 1.031 260 R CA -0.397 55.492 56.100 -0.352 0.000 0.904 260 R CB 2.077 32.144 30.300 -0.389 0.000 1.199 260 R HN 0.637 nan 8.270 nan 0.000 0.443 261 V N 5.398 125.136 119.914 -0.294 0.000 2.443 261 V HA 0.480 4.600 4.120 0.000 0.000 0.293 261 V C -1.624 174.442 176.094 -0.046 0.000 1.021 261 V CA -0.546 61.669 62.300 -0.141 0.000 0.848 261 V CB 1.356 33.164 31.823 -0.025 0.000 0.998 261 V HN 0.583 nan 8.190 nan 0.000 0.424 262 Y N 6.197 126.520 120.300 0.038 0.000 2.341 262 Y HA 0.778 5.328 4.550 -0.000 0.000 0.337 262 Y C 0.069 176.030 175.900 0.103 0.000 1.014 262 Y CA -0.586 57.540 58.100 0.044 0.000 1.111 262 Y CB 1.503 39.967 38.460 0.007 0.000 1.194 262 Y HN 0.927 nan 8.280 nan 0.000 0.462 263 H N 0.417 119.580 119.070 0.154 0.000 3.121 263 H HA 0.169 4.725 4.556 0.000 0.000 0.337 263 H C -1.209 174.125 175.328 0.011 0.000 1.198 263 H CA -0.821 55.251 56.048 0.040 0.000 1.274 263 H CB 1.245 31.033 29.762 0.044 0.000 1.954 263 H HN 0.658 nan 8.280 nan 0.000 0.531 264 E N 3.144 122.880 120.200 -0.774 0.000 1.833 264 E HA 0.310 4.660 4.350 0.000 0.000 0.258 264 E C 0.057 176.146 176.600 -0.852 0.000 1.257 264 E CA 0.851 56.869 56.400 -0.636 0.000 1.003 264 E CB -0.756 28.700 29.700 -0.406 0.000 1.068 264 E HN 0.916 nan 8.360 nan 0.000 0.422 265 G N 4.196 112.726 108.800 -0.449 0.000 4.251 265 G HA2 -0.008 3.952 3.960 0.000 0.000 0.221 265 G HA3 -0.008 3.952 3.960 0.000 0.000 0.221 265 G C -0.345 174.560 174.900 0.008 0.000 0.836 265 G CA -0.559 44.447 45.100 -0.157 0.000 1.033 265 G HN 0.383 nan 8.290 nan 0.000 0.759 266 L N 1.064 122.284 121.223 -0.005 0.000 2.362 266 L HA 0.557 4.897 4.340 0.000 0.000 0.271 266 L C -0.854 176.032 176.870 0.026 0.000 1.002 266 L CA -2.028 52.844 54.840 0.054 0.000 0.818 266 L CB 2.147 44.266 42.059 0.100 0.000 1.298 266 L HN -0.072 nan 8.230 nan 0.000 0.420 267 P HA 0.082 nan 4.420 nan 0.000 0.226 267 P C -0.406 176.910 177.300 0.028 0.000 1.161 267 P CA 0.586 63.700 63.100 0.022 0.000 0.804 267 P CB 0.751 32.465 31.700 0.025 0.000 0.829 268 E N 0.168 120.395 120.200 0.045 0.000 2.313 268 E HA 0.349 4.700 4.350 0.000 0.000 0.280 268 E C -2.761 173.889 176.600 0.084 0.000 0.898 268 E CA -1.974 54.460 56.400 0.056 0.000 0.803 268 E CB 1.343 31.070 29.700 0.045 0.000 1.286 268 E HN -0.050 nan 8.360 nan 0.000 0.401 269 P HA -0.114 nan 4.420 nan 0.000 0.269 269 P C -1.125 176.227 177.300 0.086 0.000 1.185 269 P CA -0.126 63.090 63.100 0.193 0.000 0.769 269 P CB 0.420 32.351 31.700 0.385 0.000 0.809 270 L N 2.834 124.079 121.223 0.037 0.000 2.307 270 L HA 0.439 4.779 4.340 0.000 0.000 0.284 270 L C -0.433 176.393 176.870 -0.073 0.000 1.023 270 L CA 0.331 55.169 54.840 -0.002 0.000 0.810 270 L CB 1.217 43.291 42.059 0.026 0.000 1.231 270 L HN 0.287 nan 8.230 nan 0.000 0.423 271 T N 6.098 120.626 114.554 -0.044 0.000 2.786 271 T HA 0.603 4.953 4.350 0.000 0.000 0.283 271 T C -0.100 174.588 174.700 -0.021 0.000 0.992 271 T CA -0.403 61.664 62.100 -0.055 0.000 0.954 271 T CB 0.831 69.684 68.868 -0.026 0.000 0.934 271 T HN 0.421 nan 8.240 nan 0.000 0.440 272 L N 0.000 121.205 121.223 -0.030 0.000 2.949 272 L HA 0.000 4.340 4.340 0.000 0.000 0.249 272 L CA 0.000 54.849 54.840 0.015 0.000 0.813 272 L CB 0.000 42.062 42.059 0.005 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502