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 1aw1_1_A DATA FIRST_RESID 2 DATA SEQUENCE RHPVVMGNWK LNGSKEMVVD LLNGLNAELE GVTGVDVAVA PPALFVDLAE DATA SEQUENCE RTLTEAGSAI ILGAQNTDLN NSGAFTGDMS PAMLKEFGAT HIIIGHSERR DATA SEQUENCE EYHAESDEFV AKKFAFLKEN GLTPVLCIGE SDAQNEAGET MAVCARQLDA DATA SEQUENCE VINTQGVEAL EGAIIAYEPI WAIGTGKAAT AEDAQRIHAQ IRAHIAEKSE DATA SEQUENCE AVAKNVVIQY GGSVKPENAA AYFAQPDIDG ALVGGAALDA KSFAAIAKAA DATA SEQUENCE AEAKA 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.354 176.300 0.090 0.000 0.893 2 R CA 0.000 56.147 56.100 0.079 0.000 0.921 2 R CB 0.000 30.343 30.300 0.072 0.000 0.687 3 H N 4.519 123.592 119.070 0.005 0.000 2.848 3 H HA 0.207 4.763 4.556 -0.000 0.000 0.317 3 H C -1.908 173.407 175.328 -0.022 0.000 1.046 3 H CA -0.885 55.155 56.048 -0.012 0.000 1.470 3 H CB 0.959 30.716 29.762 -0.008 0.000 1.483 3 H HN 0.223 nan 8.280 nan 0.000 0.548 4 P HA 0.027 nan 4.420 nan 0.000 0.271 4 P C -1.029 176.153 177.300 -0.197 0.000 1.218 4 P CA -0.218 62.735 63.100 -0.246 0.000 0.780 4 P CB 1.353 32.830 31.700 -0.372 0.000 0.901 5 V N 3.018 122.876 119.914 -0.093 0.000 2.483 5 V HA 0.254 4.374 4.120 -0.000 0.000 0.297 5 V C 0.120 176.194 176.094 -0.033 0.000 1.027 5 V CA -0.710 61.572 62.300 -0.030 0.000 0.855 5 V CB 2.169 34.029 31.823 0.061 0.000 0.995 5 V HN 0.272 nan 8.190 nan 0.000 0.424 6 V N 6.137 126.022 119.914 -0.049 0.000 2.378 6 V HA 0.539 4.659 4.120 -0.000 0.000 0.288 6 V C -0.204 175.977 176.094 0.146 0.000 1.016 6 V CA -0.311 61.993 62.300 0.008 0.000 0.840 6 V CB 1.578 33.309 31.823 -0.154 0.000 0.994 6 V HN 0.926 nan 8.190 nan 0.000 0.431 7 M N 4.415 124.153 119.600 0.231 0.000 2.311 7 M HA 0.777 5.257 4.480 -0.000 0.000 0.325 7 M C 0.140 176.622 176.300 0.302 0.000 1.061 7 M CA -0.246 55.204 55.300 0.249 0.000 0.957 7 M CB 1.800 34.476 32.600 0.125 0.000 1.646 7 M HN 0.683 nan 8.290 nan 0.000 0.434 8 G N 2.835 111.735 108.800 0.166 0.000 2.347 8 G HA2 0.268 4.228 3.960 -0.000 0.000 0.314 8 G HA3 0.268 4.228 3.960 -0.000 0.000 0.314 8 G C -1.114 173.773 174.900 -0.021 0.000 1.126 8 G CA -0.485 44.553 45.100 -0.103 0.000 0.929 8 G HN 0.735 nan 8.290 nan 0.000 0.441 9 N N 2.517 121.245 118.700 0.046 0.000 2.500 9 N HA 0.129 4.869 4.740 -0.000 0.000 0.236 9 N C 0.580 176.185 175.510 0.159 0.000 1.022 9 N CA -1.119 51.948 53.050 0.028 0.000 0.935 9 N CB 0.496 38.984 38.487 0.002 0.000 1.147 9 N HN 0.493 nan 8.380 nan 0.000 0.512 10 W N 3.767 124.991 121.300 -0.127 0.000 2.595 10 W HA 0.115 4.775 4.660 -0.001 0.000 0.257 10 W C 1.093 177.560 176.519 -0.088 0.000 1.267 10 W CA -0.243 57.032 57.345 -0.117 0.000 1.300 10 W CB -0.681 28.713 29.460 -0.110 0.000 1.120 10 W HN 0.553 nan 8.180 nan 0.000 0.618 11 K N -1.379 119.095 120.400 0.124 0.000 1.898 11 K HA -0.305 4.015 4.320 -0.000 0.000 0.256 11 K C -0.167 176.484 176.600 0.086 0.000 1.652 11 K CA 1.157 57.468 56.287 0.041 0.000 0.589 11 K CB -1.714 30.791 32.500 0.008 0.000 0.785 11 K HN -0.147 nan 8.250 nan 0.000 0.824 12 L N 3.182 124.442 121.223 0.062 0.000 2.648 12 L HA 0.214 4.554 4.340 -0.000 0.000 0.238 12 L C -0.851 176.062 176.870 0.072 0.000 1.316 12 L CA 0.481 55.365 54.840 0.073 0.000 1.241 12 L CB -0.903 41.185 42.059 0.048 0.000 1.499 12 L HN 0.295 nan 8.230 nan 0.000 0.411 13 N N 1.367 120.127 118.700 0.100 0.000 2.264 13 N HA 0.838 5.578 4.740 -0.000 0.000 0.288 13 N C -0.596 174.945 175.510 0.050 0.000 1.094 13 N CA -0.368 52.700 53.050 0.030 0.000 0.817 13 N CB 2.525 40.981 38.487 -0.053 0.000 1.604 13 N HN 0.246 nan 8.380 nan 0.000 0.473 14 G N -0.027 108.726 108.800 -0.078 0.000 2.318 14 G HA2 0.346 4.306 3.960 -0.000 0.000 0.302 14 G HA3 0.346 4.306 3.960 -0.000 0.000 0.302 14 G C -1.519 173.114 174.900 -0.445 0.000 1.633 14 G CA -0.516 44.405 45.100 -0.299 0.000 0.965 14 G HN 0.781 nan 8.290 nan 0.000 0.698 15 S N 0.120 115.394 115.700 -0.711 0.000 2.565 15 S HA 0.598 5.068 4.470 -0.000 0.000 0.269 15 S C 0.829 175.146 174.600 -0.472 0.000 1.153 15 S CA -0.268 57.686 58.200 -0.410 0.000 0.835 15 S CB 1.863 64.969 63.200 -0.155 0.000 1.122 15 S HN 0.786 nan 8.310 nan 0.000 0.462 16 K N 0.679 121.012 120.400 -0.111 0.000 2.089 16 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 16 K C 1.409 177.969 176.600 -0.066 0.000 1.048 16 K CA 2.355 58.638 56.287 -0.008 0.000 0.926 16 K CB -0.280 32.291 32.500 0.117 0.000 0.714 16 K HN 0.669 nan 8.250 nan 0.000 0.448 17 E N 0.408 120.564 120.200 -0.073 0.000 2.107 17 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 17 E C 1.813 178.348 176.600 -0.108 0.000 0.982 17 E CA 0.756 57.116 56.400 -0.066 0.000 0.809 17 E CB -0.155 29.515 29.700 -0.051 0.000 0.756 17 E HN 0.185 nan 8.360 nan 0.000 0.459 18 M N 0.802 120.299 119.600 -0.172 0.000 2.117 18 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 18 M C 1.874 178.033 176.300 -0.234 0.000 1.065 18 M CA 1.278 56.445 55.300 -0.222 0.000 1.114 18 M CB -0.106 32.326 32.600 -0.280 0.000 1.361 18 M HN 0.084 nan 8.290 nan 0.000 0.408 19 V N 0.565 120.344 119.914 -0.225 0.000 2.255 19 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 19 V C 2.682 178.786 176.094 0.018 0.000 1.051 19 V CA 1.958 64.225 62.300 -0.056 0.000 1.018 19 V CB -1.340 30.471 31.823 -0.019 0.000 0.641 19 V HN 0.572 nan 8.190 nan 0.000 0.445 20 V N -1.092 118.819 119.914 -0.005 0.000 2.427 20 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 20 V C 2.074 178.169 176.094 0.002 0.000 1.051 20 V CA 2.344 64.655 62.300 0.019 0.000 1.048 20 V CB -0.839 30.997 31.823 0.020 0.000 0.666 20 V HN 0.459 nan 8.190 nan 0.000 0.456 21 D N 0.510 120.890 120.400 -0.033 0.000 2.097 21 D HA -0.107 4.532 4.640 -0.000 0.000 0.197 21 D C 1.999 178.276 176.300 -0.038 0.000 0.984 21 D CA 1.780 55.758 54.000 -0.037 0.000 0.826 21 D CB -0.360 40.405 40.800 -0.058 0.000 0.973 21 D HN 0.508 nan 8.370 nan 0.000 0.460 22 L N 0.614 121.790 121.223 -0.077 0.000 2.017 22 L HA -0.090 4.249 4.340 -0.000 0.000 0.208 22 L C 2.098 178.986 176.870 0.031 0.000 1.073 22 L CA 1.457 56.248 54.840 -0.081 0.000 0.745 22 L CB -0.569 41.334 42.059 -0.259 0.000 0.894 22 L HN 0.014 nan 8.230 nan 0.000 0.432 23 L N -0.813 120.464 121.223 0.089 0.000 2.093 23 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 23 L C 2.211 179.131 176.870 0.083 0.000 1.085 23 L CA 1.544 56.463 54.840 0.131 0.000 0.755 23 L CB -0.685 41.465 42.059 0.151 0.000 0.904 23 L HN 0.411 nan 8.230 nan 0.000 0.435 24 N N -0.162 118.570 118.700 0.054 0.000 2.106 24 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 24 N C 1.913 177.446 175.510 0.038 0.000 1.029 24 N CA 1.053 54.127 53.050 0.040 0.000 0.848 24 N CB -0.212 38.291 38.487 0.026 0.000 1.007 24 N HN 0.322 nan 8.380 nan 0.000 0.423 25 G N 1.114 109.933 108.800 0.031 0.000 2.402 25 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 25 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 25 G C 1.429 176.358 174.900 0.049 0.000 1.162 25 G CA 0.276 45.394 45.100 0.030 0.000 0.777 25 G HN 0.127 nan 8.290 nan 0.000 0.539 26 L N 1.363 122.631 121.223 0.075 0.000 2.042 26 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 26 L C 2.256 179.179 176.870 0.089 0.000 1.076 26 L CA 2.277 57.186 54.840 0.115 0.000 0.749 26 L CB -0.887 41.282 42.059 0.184 0.000 0.893 26 L HN 0.289 nan 8.230 nan 0.000 0.432 27 N N -0.792 117.954 118.700 0.077 0.000 2.244 27 N HA -0.116 4.624 4.740 -0.000 0.000 0.183 27 N C 1.745 177.279 175.510 0.040 0.000 1.016 27 N CA 1.232 54.316 53.050 0.057 0.000 0.866 27 N CB -0.102 38.416 38.487 0.053 0.000 0.980 27 N HN 0.480 nan 8.380 nan 0.000 0.430 28 A N 0.623 123.464 122.820 0.036 0.000 1.898 28 A HA -0.068 4.251 4.320 -0.000 0.000 0.216 28 A C 1.949 179.547 177.584 0.024 0.000 1.181 28 A CA 1.123 53.175 52.037 0.026 0.000 0.620 28 A CB -0.455 18.558 19.000 0.023 0.000 0.819 28 A HN 0.278 nan 8.150 nan 0.000 0.442 29 E N -0.030 120.188 120.200 0.029 0.000 2.204 29 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 29 E C 1.267 177.875 176.600 0.015 0.000 0.990 29 E CA 0.755 57.169 56.400 0.023 0.000 0.821 29 E CB -0.223 29.497 29.700 0.033 0.000 0.750 29 E HN 0.645 nan 8.360 nan 0.000 0.477 30 L N 0.703 121.936 121.223 0.017 0.000 2.741 30 L HA 0.124 4.464 4.340 -0.000 0.000 0.237 30 L C 1.386 178.260 176.870 0.006 0.000 1.178 30 L CA -0.107 54.736 54.840 0.004 0.000 0.973 30 L CB 0.033 42.095 42.059 0.004 0.000 1.255 30 L HN -0.076 nan 8.230 nan 0.000 0.498 31 E N 1.235 121.441 120.200 0.009 0.000 2.412 31 E HA -0.108 4.241 4.350 -0.000 0.000 0.207 31 E C 1.253 177.857 176.600 0.006 0.000 1.252 31 E CA 0.579 56.984 56.400 0.009 0.000 1.004 31 E CB -0.093 29.613 29.700 0.010 0.000 1.027 31 E HN 0.553 nan 8.360 nan 0.000 0.517 32 G N -0.881 107.921 108.800 0.004 0.000 4.616 32 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.214 32 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.214 32 G C -0.134 174.766 174.900 0.000 0.000 0.653 32 G CA -0.430 44.672 45.100 0.003 0.000 0.816 32 G HN 0.095 nan 8.290 nan 0.000 0.601 33 V N 3.101 123.012 119.914 -0.004 0.000 2.439 33 V HA 0.440 4.559 4.120 -0.000 0.000 0.271 33 V C 1.362 177.453 176.094 -0.005 0.000 1.040 33 V CA 1.355 63.647 62.300 -0.013 0.000 1.002 33 V CB 0.794 32.601 31.823 -0.028 0.000 1.000 33 V HN 0.480 nan 8.190 nan 0.000 0.477 34 T N 0.073 114.630 114.554 0.004 0.000 3.058 34 T HA 0.142 4.492 4.350 -0.000 0.000 0.278 34 T C 1.380 176.128 174.700 0.081 0.000 0.974 34 T CA 0.549 62.671 62.100 0.036 0.000 0.893 34 T CB 0.433 69.322 68.868 0.035 0.000 1.138 34 T HN 0.633 nan 8.240 nan 0.000 0.529 35 G N 1.629 110.438 108.800 0.015 0.000 3.262 35 G HA2 0.479 4.439 3.960 -0.000 0.000 0.228 35 G HA3 0.479 4.439 3.960 -0.000 0.000 0.228 35 G C 0.072 174.776 174.900 -0.328 0.000 1.197 35 G CA 0.147 45.226 45.100 -0.034 0.000 0.819 35 G HN 0.612 nan 8.290 nan 0.000 0.531 36 V N -2.191 117.583 119.914 -0.232 0.000 3.049 36 V HA 0.471 4.591 4.120 -0.000 0.000 0.309 36 V C -1.627 174.434 176.094 -0.054 0.000 1.148 36 V CA -1.513 60.592 62.300 -0.325 0.000 0.990 36 V CB 2.349 34.026 31.823 -0.244 0.000 1.039 36 V HN -0.144 nan 8.190 nan 0.000 0.430 37 D N 1.563 121.944 120.400 -0.031 0.000 2.280 37 D HA 0.590 5.230 4.640 -0.000 0.000 0.236 37 D C -0.720 175.557 176.300 -0.038 0.000 1.082 37 D CA 0.009 54.033 54.000 0.039 0.000 0.834 37 D CB 2.034 42.887 40.800 0.088 0.000 1.100 37 D HN 0.401 nan 8.370 nan 0.000 0.486 38 V N 2.101 121.996 119.914 -0.031 0.000 2.370 38 V HA 0.724 4.844 4.120 -0.000 0.000 0.283 38 V C 0.245 176.355 176.094 0.027 0.000 1.023 38 V CA -0.627 61.673 62.300 -0.001 0.000 0.857 38 V CB 1.262 33.084 31.823 -0.001 0.000 0.985 38 V HN 0.655 nan 8.190 nan 0.000 0.443 39 A N 4.557 127.413 122.820 0.060 0.000 2.384 39 A HA 0.954 5.274 4.320 -0.000 0.000 0.312 39 A C -1.120 176.492 177.584 0.048 0.000 1.113 39 A CA -0.700 51.318 52.037 -0.033 0.000 0.779 39 A CB 2.191 21.073 19.000 -0.197 0.000 1.307 39 A HN 0.644 nan 8.150 nan 0.000 0.436 40 V N 0.061 119.925 119.914 -0.084 0.000 2.841 40 V HA 0.726 4.845 4.120 -0.000 0.000 0.310 40 V C -0.381 175.463 176.094 -0.417 0.000 1.090 40 V CA 0.068 62.228 62.300 -0.234 0.000 0.930 40 V CB 2.008 33.726 31.823 -0.175 0.000 1.014 40 V HN 1.553 nan 8.190 nan 0.000 0.425 41 A N 7.737 130.191 122.820 -0.609 0.000 2.483 41 A HA 0.850 5.170 4.320 -0.000 0.000 0.308 41 A C -2.842 174.299 177.584 -0.738 0.000 1.291 41 A CA -1.433 50.301 52.037 -0.505 0.000 0.774 41 A CB 0.960 19.806 19.000 -0.257 0.000 1.134 41 A HN 0.529 nan 8.150 nan 0.000 0.471 42 P HA 0.504 nan 4.420 nan 0.000 0.284 42 P C -2.951 174.262 177.300 -0.145 0.000 1.287 42 P CA -2.060 60.686 63.100 -0.590 0.000 0.824 42 P CB 0.298 31.578 31.700 -0.699 0.000 1.180 43 P HA 0.019 nan 4.420 nan 0.000 0.269 43 P C 0.870 178.154 177.300 -0.026 0.000 1.209 43 P CA 0.346 63.492 63.100 0.077 0.000 0.776 43 P CB 0.050 31.885 31.700 0.225 0.000 0.876 44 A N 3.168 125.932 122.820 -0.092 0.000 1.940 44 A HA -0.230 4.089 4.320 -0.000 0.000 0.221 44 A C 1.883 179.318 177.584 -0.248 0.000 1.190 44 A CA 1.824 53.765 52.037 -0.160 0.000 0.647 44 A CB -1.578 17.345 19.000 -0.129 0.000 0.821 44 A HN 0.491 nan 8.150 nan 0.000 0.457 45 L N -1.940 119.101 121.223 -0.304 0.000 2.189 45 L HA -0.133 4.207 4.340 -0.000 0.000 0.214 45 L C 1.437 177.874 176.870 -0.723 0.000 1.097 45 L CA 1.615 56.133 54.840 -0.537 0.000 0.764 45 L CB -1.307 40.322 42.059 -0.717 0.000 0.900 45 L HN 0.484 nan 8.230 nan 0.000 0.436 46 F N -2.780 117.106 119.950 -0.108 0.000 2.639 46 F HA 0.180 4.706 4.527 -0.002 0.000 0.302 46 F C 1.849 177.545 175.800 -0.172 0.000 1.097 46 F CA -0.202 57.741 58.000 -0.094 0.000 1.294 46 F CB -0.660 38.344 39.000 0.007 0.000 1.027 46 F HN -0.268 nan 8.300 nan 0.000 0.550 47 V N 0.072 119.868 119.914 -0.197 0.000 2.407 47 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 47 V C 2.387 178.294 176.094 -0.313 0.000 1.055 47 V CA 2.217 64.343 62.300 -0.290 0.000 1.049 47 V CB -0.245 31.321 31.823 -0.427 0.000 0.662 47 V HN 0.320 nan 8.190 nan 0.000 0.455 48 D N 0.007 120.154 120.400 -0.422 0.000 2.084 48 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 48 D C 2.175 178.494 176.300 0.031 0.000 0.985 48 D CA 1.294 55.191 54.000 -0.173 0.000 0.826 48 D CB -0.175 40.550 40.800 -0.125 0.000 0.978 48 D HN 0.345 nan 8.370 nan 0.000 0.456 49 L N 0.195 121.449 121.223 0.052 0.000 2.131 49 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 49 L C 2.375 179.302 176.870 0.096 0.000 1.092 49 L CA 1.371 56.278 54.840 0.112 0.000 0.759 49 L CB -0.337 41.844 42.059 0.203 0.000 0.903 49 L HN 0.048 nan 8.230 nan 0.000 0.435 50 A N -0.548 122.315 122.820 0.072 0.000 1.898 50 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 50 A C 2.205 179.816 177.584 0.044 0.000 1.181 50 A CA 1.672 53.735 52.037 0.043 0.000 0.620 50 A CB -0.490 18.485 19.000 -0.041 0.000 0.819 50 A HN 0.553 nan 8.150 nan 0.000 0.442 51 E N -0.066 120.170 120.200 0.060 0.000 2.051 51 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 51 E C 2.239 178.888 176.600 0.081 0.000 0.991 51 E CA 0.986 57.439 56.400 0.088 0.000 0.799 51 E CB -0.173 29.630 29.700 0.172 0.000 0.748 51 E HN 0.560 nan 8.360 nan 0.000 0.449 52 R N -0.094 120.460 120.500 0.089 0.000 2.083 52 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 52 R C 2.496 178.831 176.300 0.059 0.000 1.137 52 R CA 1.950 58.094 56.100 0.074 0.000 0.951 52 R CB -0.702 29.644 30.300 0.077 0.000 0.851 52 R HN 0.255 nan 8.270 nan 0.000 0.434 53 T N 1.934 116.525 114.554 0.061 0.000 2.701 53 T HA -0.067 4.283 4.350 -0.000 0.000 0.263 53 T C 2.025 176.755 174.700 0.049 0.000 1.040 53 T CA 1.056 63.189 62.100 0.055 0.000 1.147 53 T CB -0.212 68.695 68.868 0.065 0.000 0.865 53 T HN 0.128 nan 8.240 nan 0.000 0.426 54 L N 0.705 121.958 121.223 0.050 0.000 2.131 54 L HA -0.113 4.226 4.340 -0.000 0.000 0.210 54 L C 2.890 179.781 176.870 0.036 0.000 1.092 54 L CA 1.092 55.958 54.840 0.042 0.000 0.759 54 L CB -1.028 41.054 42.059 0.037 0.000 0.903 54 L HN 0.304 nan 8.230 nan 0.000 0.435 55 T N -0.958 113.618 114.554 0.037 0.000 2.701 55 T HA -0.234 4.116 4.350 -0.000 0.000 0.263 55 T C 1.778 176.494 174.700 0.027 0.000 1.040 55 T CA 1.474 63.593 62.100 0.031 0.000 1.147 55 T CB -0.135 68.753 68.868 0.033 0.000 0.865 55 T HN 0.369 nan 8.240 nan 0.000 0.426 56 E N 0.928 121.147 120.200 0.031 0.000 2.130 56 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 56 E C 2.021 178.635 176.600 0.024 0.000 0.998 56 E CA 1.231 57.647 56.400 0.027 0.000 0.806 56 E CB -0.165 29.552 29.700 0.029 0.000 0.738 56 E HN 0.486 nan 8.360 nan 0.000 0.459 57 A N -0.191 122.645 122.820 0.027 0.000 2.178 57 A HA 0.254 4.574 4.320 -0.000 0.000 0.211 57 A C 1.688 179.285 177.584 0.022 0.000 1.157 57 A CA 0.859 52.911 52.037 0.025 0.000 0.780 57 A CB -0.233 18.785 19.000 0.030 0.000 0.828 57 A HN 0.468 nan 8.150 nan 0.000 0.476 58 G N -0.013 108.800 108.800 0.021 0.000 2.221 58 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.265 58 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.265 58 G C 0.369 175.280 174.900 0.019 0.000 1.041 58 G CA 0.697 45.807 45.100 0.017 0.000 0.807 58 G HN 1.073 nan 8.290 nan 0.000 0.502 59 S N -0.727 114.987 115.700 0.024 0.000 2.579 59 S HA 0.598 5.068 4.470 -0.000 0.000 0.275 59 S C 1.583 176.196 174.600 0.020 0.000 1.345 59 S CA 0.772 58.988 58.200 0.026 0.000 1.031 59 S CB 1.060 64.281 63.200 0.036 0.000 0.892 59 S HN 1.598 nan 8.310 nan 0.000 0.529 60 A N 4.388 127.220 122.820 0.019 0.000 2.308 60 A HA 0.363 4.683 4.320 -0.000 0.000 0.217 60 A C 0.694 178.283 177.584 0.010 0.000 1.216 60 A CA -0.286 51.758 52.037 0.012 0.000 0.864 60 A CB -0.380 18.627 19.000 0.011 0.000 0.902 60 A HN 0.809 nan 8.150 nan 0.000 0.499 61 I N 1.554 122.136 120.570 0.021 0.000 2.752 61 I HA -0.034 4.136 4.170 -0.000 0.000 0.289 61 I C -0.050 176.062 176.117 -0.008 0.000 1.197 61 I CA 0.519 61.833 61.300 0.022 0.000 1.432 61 I CB 0.451 38.486 38.000 0.058 0.000 1.359 61 I HN 0.194 nan 8.210 nan 0.000 0.571 62 I N 6.499 127.041 120.570 -0.048 0.000 2.519 62 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 62 I C -0.118 175.941 176.117 -0.096 0.000 1.047 62 I CA -0.469 60.773 61.300 -0.098 0.000 1.381 62 I CB 1.152 39.006 38.000 -0.244 0.000 1.417 62 I HN 0.363 nan 8.210 nan 0.000 0.540 63 L N 5.334 126.516 121.223 -0.069 0.000 2.309 63 L HA 0.779 5.119 4.340 -0.000 0.000 0.282 63 L C 0.088 176.924 176.870 -0.057 0.000 1.036 63 L CA 0.386 55.179 54.840 -0.079 0.000 0.806 63 L CB 1.274 43.307 42.059 -0.043 0.000 1.220 63 L HN 0.696 nan 8.230 nan 0.000 0.429 64 G N 2.570 111.309 108.800 -0.103 0.000 3.086 64 G HA2 0.892 4.852 3.960 -0.000 0.000 0.282 64 G HA3 0.892 4.852 3.960 -0.000 0.000 0.282 64 G C -1.879 172.952 174.900 -0.114 0.000 1.343 64 G CA -0.197 44.869 45.100 -0.058 0.000 0.895 64 G HN 0.965 nan 8.290 nan 0.000 0.557 65 A N -1.566 121.198 122.820 -0.092 0.000 2.569 65 A HA 0.668 4.988 4.320 -0.000 0.000 0.290 65 A C 0.098 177.627 177.584 -0.092 0.000 1.136 65 A CA -0.448 51.523 52.037 -0.109 0.000 0.710 65 A CB 1.336 20.284 19.000 -0.087 0.000 1.303 65 A HN 0.518 nan 8.150 nan 0.000 0.413 66 Q N -0.209 119.536 119.800 -0.092 0.000 2.360 66 Q HA 0.158 4.498 4.340 -0.000 0.000 0.202 66 Q C -0.100 175.863 176.000 -0.062 0.000 0.915 66 Q CA 0.509 56.265 55.803 -0.078 0.000 0.943 66 Q CB 0.274 28.962 28.738 -0.083 0.000 1.064 66 Q HN 0.623 nan 8.270 nan 0.000 0.511 67 N N -1.043 117.618 118.700 -0.065 0.000 3.533 67 N HA 0.147 4.887 4.740 -0.000 0.000 0.229 67 N C -1.886 173.583 175.510 -0.068 0.000 1.418 67 N CA -0.218 52.791 53.050 -0.068 0.000 0.880 67 N CB 1.415 39.857 38.487 -0.074 0.000 1.415 67 N HN -0.089 nan 8.380 nan 0.000 0.491 68 T N -0.288 114.219 114.554 -0.077 0.000 2.843 68 T HA 0.498 4.848 4.350 -0.000 0.000 0.302 68 T C -1.829 172.837 174.700 -0.057 0.000 1.232 68 T CA -0.510 61.561 62.100 -0.048 0.000 1.009 68 T CB 1.045 69.895 68.868 -0.029 0.000 1.254 68 T HN 0.425 nan 8.240 nan 0.000 0.504 69 D N 0.793 121.193 120.400 0.000 0.000 2.616 69 D HA 0.423 5.063 4.640 -0.000 0.000 0.260 69 D C 0.604 176.907 176.300 0.005 0.000 1.158 69 D CA -0.479 53.514 54.000 -0.013 0.000 1.085 69 D CB 1.431 42.233 40.800 0.002 0.000 1.222 69 D HN 0.438 nan 8.370 nan 0.000 0.626 70 L N 0.467 121.596 121.223 -0.156 0.000 2.685 70 L HA 0.250 4.589 4.340 -0.000 0.000 0.233 70 L C 0.115 176.403 176.870 -0.970 0.000 1.173 70 L CA 0.068 54.594 54.840 -0.524 0.000 0.961 70 L CB -0.291 41.530 42.059 -0.397 0.000 1.217 70 L HN 0.022 nan 8.230 nan 0.000 0.478 71 N N -0.358 118.090 118.700 -0.420 0.000 2.284 71 N HA 0.227 4.967 4.740 -0.000 0.000 0.289 71 N C -0.172 175.431 175.510 0.156 0.000 1.179 71 N CA -0.468 52.400 53.050 -0.304 0.000 0.774 71 N CB 1.724 39.780 38.487 -0.719 0.000 1.548 71 N HN -0.045 nan 8.380 nan 0.000 0.473 72 N N -0.516 118.340 118.700 0.261 0.000 2.402 72 N HA 0.009 4.748 4.740 -0.000 0.000 0.174 72 N C -0.077 175.519 175.510 0.144 0.000 1.027 72 N CA 0.385 53.556 53.050 0.202 0.000 0.891 72 N CB 0.394 38.985 38.487 0.174 0.000 1.016 72 N HN 0.618 nan 8.380 nan 0.000 0.439 73 S N -1.525 114.276 115.700 0.169 0.000 2.611 73 S HA 0.793 5.262 4.470 -0.000 0.000 0.268 73 S C -0.340 174.447 174.600 0.312 0.000 1.156 73 S CA -0.319 57.997 58.200 0.193 0.000 0.817 73 S CB 2.113 65.389 63.200 0.128 0.000 1.122 73 S HN 0.338 nan 8.310 nan 0.000 0.466 74 G N 0.015 108.964 108.800 0.249 0.000 2.331 74 G HA2 0.499 4.458 3.960 -0.000 0.000 0.479 74 G HA3 0.499 4.458 3.960 -0.000 0.000 0.479 74 G C -0.281 174.585 174.900 -0.057 0.000 1.262 74 G CA -0.199 45.003 45.100 0.170 0.000 1.029 74 G HN 1.966 nan 8.290 nan 0.000 0.487 75 A N -0.047 122.463 122.820 -0.516 0.000 3.004 75 A HA 0.693 5.013 4.320 -0.000 0.000 0.286 75 A C -0.569 176.439 177.584 -0.961 0.000 1.632 75 A CA 0.040 51.733 52.037 -0.573 0.000 1.339 75 A CB -1.130 17.603 19.000 -0.445 0.000 1.136 75 A HN 1.199 nan 8.150 nan 0.000 0.577 76 F N 0.639 120.596 119.950 0.011 0.000 2.931 76 F HA 0.203 4.730 4.527 -0.001 0.000 0.375 76 F C 0.571 176.380 175.800 0.015 0.000 1.243 76 F CA -0.546 57.461 58.000 0.012 0.000 1.206 76 F CB 0.830 39.840 39.000 0.016 0.000 1.643 76 F HN 0.172 nan 8.300 nan 0.000 0.593 77 T N 1.347 115.953 114.554 0.088 0.000 2.908 77 T HA 0.334 4.684 4.350 -0.000 0.000 0.301 77 T C 1.196 175.945 174.700 0.082 0.000 1.019 77 T CA 1.487 63.626 62.100 0.065 0.000 1.152 77 T CB 0.586 69.470 68.868 0.026 0.000 0.966 77 T HN 1.054 nan 8.240 nan 0.000 0.540 78 G N 3.148 111.988 108.800 0.066 0.000 2.184 78 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.264 78 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.264 78 G C -0.121 174.814 174.900 0.059 0.000 0.975 78 G CA -0.053 45.078 45.100 0.052 0.000 0.642 78 G HN 0.688 nan 8.290 nan 0.000 0.536 79 D N 0.132 120.586 120.400 0.090 0.000 2.312 79 D HA 0.575 5.215 4.640 -0.000 0.000 0.248 79 D C 0.898 177.231 176.300 0.055 0.000 1.086 79 D CA -0.164 53.882 54.000 0.078 0.000 0.948 79 D CB 0.511 41.375 40.800 0.106 0.000 1.162 79 D HN 0.012 nan 8.370 nan 0.000 0.446 80 M N 0.989 120.609 119.600 0.033 0.000 2.157 80 M HA 0.175 4.655 4.480 -0.000 0.000 0.354 80 M C -0.143 176.186 176.300 0.047 0.000 1.170 80 M CA -0.322 54.992 55.300 0.024 0.000 1.060 80 M CB 1.123 33.721 32.600 -0.004 0.000 1.615 80 M HN 0.210 nan 8.290 nan 0.000 0.460 81 S N 4.867 120.602 115.700 0.058 0.000 2.456 81 S HA 0.468 4.938 4.470 -0.000 0.000 0.316 81 S C -1.974 172.649 174.600 0.039 0.000 1.089 81 S CA -1.549 56.698 58.200 0.078 0.000 1.101 81 S CB 1.408 64.661 63.200 0.088 0.000 0.995 81 S HN 0.374 nan 8.310 nan 0.000 0.468 82 P HA -0.062 nan 4.420 nan 0.000 0.216 82 P C 1.280 178.526 177.300 -0.090 0.000 1.150 82 P CA 1.442 64.475 63.100 -0.111 0.000 0.837 82 P CB 0.088 31.591 31.700 -0.329 0.000 0.786 83 A N -1.246 121.534 122.820 -0.066 0.000 1.969 83 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 83 A C 2.119 179.694 177.584 -0.015 0.000 1.169 83 A CA 1.506 53.514 52.037 -0.049 0.000 0.635 83 A CB -1.248 17.736 19.000 -0.027 0.000 0.810 83 A HN 0.116 nan 8.150 nan 0.000 0.445 84 M N -0.817 118.803 119.600 0.032 0.000 2.200 84 M HA -0.005 4.475 4.480 -0.000 0.000 0.265 84 M C 2.064 178.474 176.300 0.185 0.000 1.066 84 M CA 1.042 56.396 55.300 0.091 0.000 1.127 84 M CB -0.444 32.236 32.600 0.133 0.000 1.379 84 M HN 0.349 nan 8.290 nan 0.000 0.420 85 L N 0.187 121.491 121.223 0.135 0.000 2.017 85 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 85 L C 2.371 179.321 176.870 0.134 0.000 1.073 85 L CA 1.431 56.369 54.840 0.163 0.000 0.745 85 L CB -0.497 41.587 42.059 0.042 0.000 0.894 85 L HN 0.237 nan 8.230 nan 0.000 0.432 86 K N -0.251 120.163 120.400 0.023 0.000 2.281 86 K HA -0.184 4.136 4.320 -0.000 0.000 0.203 86 K C 1.887 178.449 176.600 -0.064 0.000 1.046 86 K CA 0.995 57.268 56.287 -0.024 0.000 0.938 86 K CB 0.017 32.480 32.500 -0.061 0.000 0.737 86 K HN 0.312 nan 8.250 nan 0.000 0.458 87 E N -0.726 119.393 120.200 -0.134 0.000 2.347 87 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 87 E C 0.628 176.939 176.600 -0.483 0.000 1.008 87 E CA 0.698 56.895 56.400 -0.339 0.000 0.852 87 E CB 0.158 29.550 29.700 -0.514 0.000 0.783 87 E HN 0.303 nan 8.360 nan 0.000 0.505 88 F N -0.627 119.305 119.950 -0.029 0.000 2.695 88 F HA 0.255 4.782 4.527 0.001 0.000 0.303 88 F C 1.569 177.353 175.800 -0.027 0.000 1.091 88 F CA 0.435 58.419 58.000 -0.026 0.000 1.300 88 F CB 0.895 39.877 39.000 -0.030 0.000 1.071 88 F HN -0.005 nan 8.300 nan 0.000 0.578 89 G N 0.603 109.446 108.800 0.070 0.000 2.162 89 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 89 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 89 G C 0.452 175.384 174.900 0.054 0.000 0.976 89 G CA -0.052 45.075 45.100 0.044 0.000 0.655 89 G HN 0.646 nan 8.290 nan 0.000 0.533 90 A N 0.128 122.994 122.820 0.076 0.000 2.488 90 A HA 0.662 4.982 4.320 -0.000 0.000 0.249 90 A C 1.431 179.036 177.584 0.035 0.000 1.083 90 A CA 1.638 53.702 52.037 0.044 0.000 0.768 90 A CB 0.317 19.338 19.000 0.034 0.000 1.017 90 A HN 1.498 nan 8.150 nan 0.000 0.496 91 T N -0.730 113.870 114.554 0.077 0.000 3.057 91 T HA 0.192 4.542 4.350 -0.000 0.000 0.254 91 T C 0.253 174.973 174.700 0.034 0.000 0.965 91 T CA 0.306 62.450 62.100 0.075 0.000 0.978 91 T CB -0.244 68.710 68.868 0.145 0.000 1.169 91 T HN 0.609 nan 8.240 nan 0.000 0.489 92 H N 1.924 120.954 119.070 -0.066 0.000 2.594 92 H HA 0.573 5.129 4.556 -0.000 0.000 0.304 92 H C -0.627 174.654 175.328 -0.079 0.000 1.068 92 H CA -1.364 54.643 56.048 -0.069 0.000 1.308 92 H CB 0.360 30.096 29.762 -0.044 0.000 1.409 92 H HN 0.222 nan 8.280 nan 0.000 0.460 93 I N 5.017 125.562 120.570 -0.042 0.000 2.382 93 I HA 0.205 4.375 4.170 -0.000 0.000 0.286 93 I C 0.441 176.528 176.117 -0.050 0.000 1.002 93 I CA -0.731 60.534 61.300 -0.057 0.000 1.135 93 I CB 0.682 38.626 38.000 -0.094 0.000 1.288 93 I HN 0.540 nan 8.210 nan 0.000 0.448 94 I N 7.273 127.828 120.570 -0.025 0.000 2.556 94 I HA 0.228 4.398 4.170 -0.000 0.000 0.284 94 I C 0.359 176.470 176.117 -0.009 0.000 1.114 94 I CA 0.129 61.430 61.300 0.002 0.000 1.418 94 I CB 0.399 38.411 38.000 0.020 0.000 1.394 94 I HN 0.491 nan 8.210 nan 0.000 0.552 95 I N 1.696 122.270 120.570 0.006 0.000 2.802 95 I HA 0.721 4.891 4.170 -0.000 0.000 0.298 95 I C 0.530 176.659 176.117 0.020 0.000 1.176 95 I CA -0.786 60.508 61.300 -0.010 0.000 1.025 95 I CB 2.135 40.113 38.000 -0.037 0.000 1.243 95 I HN 0.745 nan 8.210 nan 0.000 0.424 96 G N 2.592 111.398 108.800 0.010 0.000 2.143 96 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.249 96 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.249 96 G C 0.374 175.287 174.900 0.022 0.000 0.981 96 G CA 0.504 45.613 45.100 0.016 0.000 0.665 96 G HN 1.106 nan 8.290 nan 0.000 0.528 97 H N 1.378 120.433 119.070 -0.026 0.000 3.016 97 H HA 0.210 4.766 4.556 0.000 0.000 0.345 97 H C 2.136 177.439 175.328 -0.043 0.000 1.066 97 H CA 1.260 57.286 56.048 -0.037 0.000 1.390 97 H CB 0.890 30.640 29.762 -0.020 0.000 1.344 97 H HN 0.368 nan 8.280 nan 0.000 0.605 98 S N 3.024 118.531 115.700 -0.322 0.000 2.399 98 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 98 S C 1.557 176.119 174.600 -0.065 0.000 1.022 98 S CA 1.402 59.497 58.200 -0.176 0.000 0.983 98 S CB -0.135 62.902 63.200 -0.271 0.000 0.803 98 S HN 0.747 nan 8.310 nan 0.000 0.480 99 E N 1.296 121.597 120.200 0.168 0.000 2.110 99 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 99 E C 2.500 179.156 176.600 0.094 0.000 0.988 99 E CA 0.961 57.379 56.400 0.031 0.000 0.804 99 E CB -0.126 29.745 29.700 0.285 0.000 0.745 99 E HN 0.511 nan 8.360 nan 0.000 0.458 100 R N 0.521 121.153 120.500 0.220 0.000 2.075 100 R HA 0.045 4.385 4.340 -0.000 0.000 0.226 100 R C 2.328 178.746 176.300 0.196 0.000 1.114 100 R CA 0.559 56.838 56.100 0.298 0.000 0.972 100 R CB -0.206 30.219 30.300 0.208 0.000 0.869 100 R HN 0.078 nan 8.270 nan 0.000 0.437 101 R N 0.604 121.159 120.500 0.091 0.000 2.127 101 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 101 R C 2.154 178.458 176.300 0.007 0.000 1.134 101 R CA 1.475 57.607 56.100 0.053 0.000 0.975 101 R CB -0.012 30.289 30.300 0.002 0.000 0.865 101 R HN 0.378 nan 8.270 nan 0.000 0.447 102 E N -0.578 119.566 120.200 -0.093 0.000 2.065 102 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 102 E C 1.323 177.860 176.600 -0.106 0.000 0.960 102 E CA 0.396 56.690 56.400 -0.176 0.000 0.824 102 E CB 0.030 29.486 29.700 -0.406 0.000 0.793 102 E HN 0.218 nan 8.360 nan 0.000 0.459 103 Y N -0.070 120.222 120.300 -0.013 0.000 2.352 103 Y HA -0.059 4.492 4.550 0.002 0.000 0.292 103 Y C 1.842 177.545 175.900 -0.329 0.000 1.136 103 Y CA 1.039 59.039 58.100 -0.165 0.000 1.227 103 Y CB -0.088 38.241 38.460 -0.218 0.000 0.991 103 Y HN 0.267 nan 8.280 nan 0.000 0.545 104 H N -1.152 118.034 119.070 0.192 0.000 2.672 104 H HA 0.528 5.084 4.556 -0.001 0.000 0.277 104 H C 1.150 176.550 175.328 0.119 0.000 1.074 104 H CA 0.330 56.467 56.048 0.149 0.000 1.173 104 H CB 0.295 30.155 29.762 0.163 0.000 1.558 104 H HN 0.104 nan 8.280 nan 0.000 0.539 105 A N 1.931 124.845 122.820 0.157 0.000 2.560 105 A HA -0.243 4.077 4.320 -0.000 0.000 0.299 105 A C 0.134 177.811 177.584 0.155 0.000 1.484 105 A CA 0.668 52.773 52.037 0.113 0.000 0.749 105 A CB -1.994 17.048 19.000 0.071 0.000 1.072 105 A HN 0.526 nan 8.150 nan 0.000 0.426 106 E N 1.280 121.609 120.200 0.215 0.000 2.223 106 E HA 0.375 4.725 4.350 -0.000 0.000 0.282 106 E C 0.870 177.593 176.600 0.205 0.000 1.046 106 E CA 0.322 56.910 56.400 0.313 0.000 0.857 106 E CB 0.785 30.667 29.700 0.303 0.000 1.055 106 E HN 0.816 nan 8.360 nan 0.000 0.409 107 S N 2.390 118.223 115.700 0.221 0.000 2.655 107 S HA 0.114 4.583 4.470 -0.000 0.000 0.265 107 S C 0.665 175.344 174.600 0.132 0.000 1.240 107 S CA -0.781 57.501 58.200 0.137 0.000 0.986 107 S CB 1.126 64.389 63.200 0.106 0.000 0.985 107 S HN 0.390 nan 8.310 nan 0.000 0.562 108 D N 0.874 121.322 120.400 0.079 0.000 2.144 108 D HA -0.070 4.570 4.640 -0.000 0.000 0.199 108 D C 1.674 178.017 176.300 0.072 0.000 0.984 108 D CA 1.349 55.382 54.000 0.056 0.000 0.834 108 D CB -0.294 40.522 40.800 0.028 0.000 0.955 108 D HN 0.662 nan 8.370 nan 0.000 0.465 109 E N 0.150 120.404 120.200 0.091 0.000 2.072 109 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 109 E C 1.712 178.419 176.600 0.177 0.000 0.985 109 E CA 0.315 56.776 56.400 0.100 0.000 0.801 109 E CB -0.354 29.393 29.700 0.078 0.000 0.750 109 E HN 0.198 nan 8.360 nan 0.000 0.452 110 F N 0.686 120.644 119.950 0.013 0.000 2.113 110 F HA -0.133 4.394 4.527 -0.001 0.000 0.297 110 F C 1.995 177.813 175.800 0.031 0.000 1.103 110 F CA 0.723 58.732 58.000 0.014 0.000 1.248 110 F CB -0.593 38.417 39.000 0.016 0.000 0.999 110 F HN -0.152 nan 8.300 nan 0.000 0.475 111 V N 0.587 120.515 119.914 0.023 0.000 2.332 111 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 111 V C 2.774 178.876 176.094 0.013 0.000 1.055 111 V CA 1.861 64.122 62.300 -0.066 0.000 1.038 111 V CB -1.636 30.186 31.823 -0.002 0.000 0.651 111 V HN 0.437 nan 8.190 nan 0.000 0.450 112 A N -0.632 122.216 122.820 0.047 0.000 1.972 112 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 112 A C 2.291 179.938 177.584 0.106 0.000 1.169 112 A CA 1.765 53.839 52.037 0.062 0.000 0.635 112 A CB -0.398 18.609 19.000 0.011 0.000 0.810 112 A HN 0.547 nan 8.150 nan 0.000 0.446 113 K N -0.101 120.348 120.400 0.080 0.000 2.097 113 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 113 K C 1.933 178.575 176.600 0.070 0.000 1.050 113 K CA 1.536 57.871 56.287 0.080 0.000 0.938 113 K CB -0.150 32.410 32.500 0.100 0.000 0.718 113 K HN 0.443 nan 8.250 nan 0.000 0.442 114 K N -0.040 120.352 120.400 -0.013 0.000 2.147 114 K HA -0.138 4.181 4.320 -0.000 0.000 0.205 114 K C 1.909 178.555 176.600 0.077 0.000 1.049 114 K CA 1.072 57.353 56.287 -0.011 0.000 0.936 114 K CB -0.166 32.235 32.500 -0.164 0.000 0.722 114 K HN 0.057 nan 8.250 nan 0.000 0.446 115 F N 1.681 121.618 119.950 -0.023 0.000 2.146 115 F HA -0.173 4.353 4.527 -0.000 0.000 0.298 115 F C 2.240 178.045 175.800 0.009 0.000 1.096 115 F CA 1.341 59.332 58.000 -0.015 0.000 1.275 115 F CB -0.257 38.732 39.000 -0.018 0.000 1.008 115 F HN -0.034 nan 8.300 nan 0.000 0.480 116 A N -0.434 122.572 122.820 0.311 0.000 1.898 116 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 116 A C 2.093 179.782 177.584 0.175 0.000 1.181 116 A CA 1.399 53.573 52.037 0.229 0.000 0.620 116 A CB -1.452 17.661 19.000 0.188 0.000 0.819 116 A HN 0.454 nan 8.150 nan 0.000 0.442 117 F N 0.599 120.541 119.950 -0.014 0.000 2.186 117 F HA -0.064 4.463 4.527 -0.001 0.000 0.299 117 F C 1.896 177.646 175.800 -0.083 0.000 1.090 117 F CA 1.020 58.991 58.000 -0.047 0.000 1.307 117 F CB -0.393 38.572 39.000 -0.058 0.000 1.019 117 F HN 0.125 nan 8.300 nan 0.000 0.489 118 L N -0.258 120.888 121.223 -0.127 0.000 1.994 118 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 118 L C 2.618 179.327 176.870 -0.268 0.000 1.071 118 L CA 1.219 55.895 54.840 -0.273 0.000 0.745 118 L CB -0.721 41.161 42.059 -0.295 0.000 0.892 118 L HN -0.064 nan 8.230 nan 0.000 0.431 119 K N 0.465 120.729 120.400 -0.225 0.000 2.032 119 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 119 K C 1.889 178.417 176.600 -0.120 0.000 1.048 119 K CA 1.487 57.677 56.287 -0.163 0.000 0.927 119 K CB -0.521 31.940 32.500 -0.066 0.000 0.712 119 K HN 0.402 nan 8.250 nan 0.000 0.441 120 E N 0.516 120.664 120.200 -0.087 0.000 2.171 120 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 120 E C 1.233 177.741 176.600 -0.155 0.000 0.997 120 E CA 1.275 57.629 56.400 -0.078 0.000 0.810 120 E CB -0.195 29.499 29.700 -0.011 0.000 0.738 120 E HN 0.368 nan 8.360 nan 0.000 0.467 121 N N -1.038 117.501 118.700 -0.268 0.000 2.398 121 N HA 0.070 4.810 4.740 -0.000 0.000 0.188 121 N C 0.584 175.977 175.510 -0.195 0.000 1.122 121 N CA 0.633 53.517 53.050 -0.277 0.000 0.866 121 N CB 1.170 39.398 38.487 -0.431 0.000 0.970 121 N HN 0.220 nan 8.380 nan 0.000 0.462 122 G N -0.015 108.685 108.800 -0.167 0.000 2.136 122 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 122 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 122 G C -0.108 174.701 174.900 -0.152 0.000 0.989 122 G CA 0.011 45.030 45.100 -0.135 0.000 0.682 122 G HN 0.213 nan 8.290 nan 0.000 0.522 123 L N -0.077 121.029 121.223 -0.195 0.000 2.400 123 L HA 0.662 5.002 4.340 -0.000 0.000 0.264 123 L C 0.563 177.269 176.870 -0.273 0.000 1.061 123 L CA -0.793 53.920 54.840 -0.210 0.000 0.799 123 L CB 1.545 43.481 42.059 -0.206 0.000 1.240 123 L HN 0.051 nan 8.230 nan 0.000 0.461 124 T N 2.582 116.937 114.554 -0.333 0.000 2.781 124 T HA 0.313 4.662 4.350 -0.000 0.000 0.305 124 T C -2.478 171.995 174.700 -0.377 0.000 1.001 124 T CA -1.134 60.713 62.100 -0.422 0.000 0.950 124 T CB 0.900 69.331 68.868 -0.728 0.000 0.955 124 T HN 0.297 nan 8.240 nan 0.000 0.471 125 P HA 0.276 nan 4.420 nan 0.000 0.279 125 P C -0.759 176.435 177.300 -0.176 0.000 1.239 125 P CA -0.429 62.451 63.100 -0.366 0.000 0.789 125 P CB 1.060 32.293 31.700 -0.778 0.000 0.933 126 V N 5.122 124.997 119.914 -0.065 0.000 2.266 126 V HA 0.165 4.285 4.120 -0.000 0.000 0.271 126 V C 0.575 176.700 176.094 0.052 0.000 1.032 126 V CA -0.596 61.716 62.300 0.020 0.000 0.806 126 V CB 0.889 32.738 31.823 0.044 0.000 1.052 126 V HN 0.513 nan 8.190 nan 0.000 0.449 127 L N 4.771 126.062 121.223 0.114 0.000 2.369 127 L HA 0.327 4.667 4.340 -0.000 0.000 0.279 127 L C -0.219 176.685 176.870 0.057 0.000 1.108 127 L CA 0.073 54.996 54.840 0.138 0.000 0.852 127 L CB 0.584 42.790 42.059 0.246 0.000 1.169 127 L HN 0.626 nan 8.230 nan 0.000 0.452 128 C N 6.413 125.723 119.300 0.016 0.000 2.388 128 C HA 0.585 5.045 4.460 -0.000 0.000 0.362 128 C C 0.386 175.340 174.990 -0.060 0.000 1.266 128 C CA -0.726 58.260 59.018 -0.054 0.000 2.028 128 C CB 0.200 27.869 27.740 -0.118 0.000 2.440 128 C HN 0.731 nan 8.230 nan 0.000 0.547 129 I N 0.637 121.165 120.570 -0.071 0.000 2.994 129 I HA 1.011 5.181 4.170 -0.000 0.000 0.306 129 I C -0.266 175.818 176.117 -0.055 0.000 1.195 129 I CA -0.446 60.832 61.300 -0.036 0.000 1.001 129 I CB 2.315 40.323 38.000 0.014 0.000 1.244 129 I HN 0.796 nan 8.210 nan 0.000 0.437 130 G N 2.639 111.424 108.800 -0.026 0.000 2.384 130 G HA2 0.369 4.329 3.960 -0.000 0.000 0.300 130 G HA3 0.369 4.329 3.960 -0.000 0.000 0.300 130 G C -1.944 172.949 174.900 -0.011 0.000 1.582 130 G CA -0.622 44.445 45.100 -0.056 0.000 0.875 130 G HN 0.980 nan 8.290 nan 0.000 0.628 131 E N 0.034 120.266 120.200 0.053 0.000 2.227 131 E HA 0.715 5.065 4.350 -0.000 0.000 0.268 131 E C 0.393 177.045 176.600 0.086 0.000 0.990 131 E CA -0.204 56.250 56.400 0.090 0.000 0.856 131 E CB 1.673 31.482 29.700 0.182 0.000 1.159 131 E HN 0.886 nan 8.360 nan 0.000 0.401 132 S N 0.699 116.476 115.700 0.127 0.000 2.707 132 S HA 0.089 4.559 4.470 -0.000 0.000 0.276 132 S C 0.782 175.592 174.600 0.351 0.000 1.179 132 S CA 0.053 58.365 58.200 0.187 0.000 0.992 132 S CB 1.126 64.388 63.200 0.103 0.000 1.030 132 S HN 0.603 nan 8.310 nan 0.000 0.554 133 D N 1.102 121.733 120.400 0.385 0.000 2.116 133 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 133 D C 1.999 178.338 176.300 0.066 0.000 0.998 133 D CA 2.195 56.307 54.000 0.187 0.000 0.836 133 D CB -0.628 40.218 40.800 0.077 0.000 0.951 133 D HN 0.678 nan 8.370 nan 0.000 0.449 134 A N -0.092 122.773 122.820 0.074 0.000 1.873 134 A HA -0.182 4.138 4.320 -0.000 0.000 0.215 134 A C 2.214 179.830 177.584 0.054 0.000 1.186 134 A CA 1.653 53.715 52.037 0.042 0.000 0.616 134 A CB -0.674 18.348 19.000 0.036 0.000 0.823 134 A HN 0.378 nan 8.150 nan 0.000 0.442 135 Q N -0.279 119.571 119.800 0.083 0.000 2.084 135 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 135 Q C 2.153 178.214 176.000 0.102 0.000 0.978 135 Q CA 1.437 57.290 55.803 0.083 0.000 0.844 135 Q CB -0.382 28.411 28.738 0.091 0.000 0.898 135 Q HN 0.840 nan 8.270 nan 0.000 0.426 136 N N 0.976 119.771 118.700 0.157 0.000 2.025 136 N HA -0.229 4.511 4.740 -0.000 0.000 0.194 136 N C 1.555 177.105 175.510 0.066 0.000 1.044 136 N CA 1.384 54.540 53.050 0.177 0.000 0.851 136 N CB 0.065 38.718 38.487 0.276 0.000 1.036 136 N HN 0.288 nan 8.380 nan 0.000 0.422 137 E N 0.274 120.479 120.200 0.008 0.000 2.118 137 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 137 E C 1.729 178.329 176.600 0.001 0.000 0.992 137 E CA 1.086 57.472 56.400 -0.023 0.000 0.804 137 E CB -0.175 29.497 29.700 -0.047 0.000 0.741 137 E HN 0.510 nan 8.360 nan 0.000 0.458 138 A N 0.583 123.414 122.820 0.017 0.000 2.235 138 A HA 0.192 4.512 4.320 -0.000 0.000 0.208 138 A C 1.634 179.232 177.584 0.023 0.000 1.172 138 A CA 0.787 52.834 52.037 0.017 0.000 0.786 138 A CB -0.494 18.519 19.000 0.021 0.000 0.804 138 A HN 0.326 nan 8.150 nan 0.000 0.479 139 G N -0.032 108.787 108.800 0.032 0.000 2.221 139 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.265 139 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.265 139 G C 0.168 175.090 174.900 0.037 0.000 1.041 139 G CA 0.445 45.567 45.100 0.036 0.000 0.807 139 G HN 0.690 nan 8.290 nan 0.000 0.502 140 E N -0.395 119.832 120.200 0.046 0.000 2.465 140 E HA 0.082 4.432 4.350 -0.000 0.000 0.195 140 E C 1.842 178.467 176.600 0.042 0.000 1.028 140 E CA 0.466 56.888 56.400 0.036 0.000 0.899 140 E CB -0.089 29.631 29.700 0.033 0.000 1.032 140 E HN 0.371 nan 8.360 nan 0.000 0.468 141 T N 1.826 116.420 114.554 0.066 0.000 2.592 141 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 141 T C 1.732 176.439 174.700 0.012 0.000 1.060 141 T CA 1.454 63.599 62.100 0.076 0.000 1.167 141 T CB -0.065 68.868 68.868 0.108 0.000 0.863 141 T HN 0.129 nan 8.240 nan 0.000 0.431 142 M N 0.549 120.135 119.600 -0.022 0.000 2.319 142 M HA 0.155 4.635 4.480 -0.000 0.000 0.265 142 M C 2.668 178.917 176.300 -0.085 0.000 1.068 142 M CA 0.789 56.044 55.300 -0.075 0.000 1.118 142 M CB -1.434 31.123 32.600 -0.071 0.000 1.395 142 M HN 0.339 nan 8.290 nan 0.000 0.435 143 A N -0.346 122.450 122.820 -0.041 0.000 1.877 143 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 143 A C 2.389 179.948 177.584 -0.041 0.000 1.186 143 A CA 1.779 53.794 52.037 -0.037 0.000 0.620 143 A CB -0.940 18.054 19.000 -0.009 0.000 0.822 143 A HN 0.264 nan 8.150 nan 0.000 0.443 144 V N -0.655 119.249 119.914 -0.017 0.000 2.295 144 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 144 V C 2.722 178.797 176.094 -0.032 0.000 1.049 144 V CA 2.109 64.404 62.300 -0.009 0.000 1.024 144 V CB -1.063 30.774 31.823 0.023 0.000 0.648 144 V HN 0.729 nan 8.190 nan 0.000 0.447 145 C N 0.168 119.441 119.300 -0.044 0.000 2.413 145 C HA -0.138 4.322 4.460 -0.000 0.000 0.278 145 C C 3.111 178.010 174.990 -0.153 0.000 1.224 145 C CA 0.877 59.852 59.018 -0.072 0.000 1.732 145 C CB -1.450 26.234 27.740 -0.092 0.000 2.050 145 C HN 0.639 nan 8.230 nan 0.000 0.463 146 A N 0.251 122.913 122.820 -0.265 0.000 1.948 146 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 146 A C 2.269 179.741 177.584 -0.187 0.000 1.177 146 A CA 2.089 53.843 52.037 -0.472 0.000 0.636 146 A CB -0.702 17.961 19.000 -0.562 0.000 0.815 146 A HN 0.685 nan 8.150 nan 0.000 0.449 147 R N -0.553 119.886 120.500 -0.101 0.000 2.073 147 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 147 R C 2.372 178.653 176.300 -0.031 0.000 1.134 147 R CA 1.868 57.945 56.100 -0.039 0.000 0.952 147 R CB -0.315 29.971 30.300 -0.024 0.000 0.850 147 R HN 0.711 nan 8.270 nan 0.000 0.433 148 Q N 0.091 119.867 119.800 -0.039 0.000 2.167 148 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 148 Q C 2.230 178.203 176.000 -0.045 0.000 0.970 148 Q CA 1.253 57.037 55.803 -0.031 0.000 0.855 148 Q CB 0.021 28.744 28.738 -0.025 0.000 0.911 148 Q HN 0.387 nan 8.270 nan 0.000 0.438 149 L N 0.507 121.699 121.223 -0.052 0.000 2.072 149 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 149 L C 1.666 178.514 176.870 -0.036 0.000 1.079 149 L CA 0.830 55.640 54.840 -0.050 0.000 0.752 149 L CB -0.223 41.830 42.059 -0.010 0.000 0.906 149 L HN 0.167 nan 8.230 nan 0.000 0.436 150 D N 0.177 120.590 120.400 0.021 0.000 2.265 150 D HA -0.169 4.470 4.640 -0.000 0.000 0.208 150 D C 2.126 178.416 176.300 -0.016 0.000 0.977 150 D CA 1.234 55.256 54.000 0.036 0.000 0.871 150 D CB 0.063 40.908 40.800 0.075 0.000 0.925 150 D HN 0.323 nan 8.370 nan 0.000 0.485 151 A N 0.392 123.193 122.820 -0.032 0.000 1.972 151 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 151 A C 2.374 179.916 177.584 -0.071 0.000 1.169 151 A CA 1.843 53.859 52.037 -0.035 0.000 0.635 151 A CB -0.430 18.555 19.000 -0.025 0.000 0.810 151 A HN 0.265 nan 8.150 nan 0.000 0.446 152 V N -2.213 117.615 119.914 -0.143 0.000 2.795 152 V HA 0.046 4.166 4.120 -0.000 0.000 0.243 152 V C 2.056 178.046 176.094 -0.174 0.000 1.069 152 V CA 1.154 63.318 62.300 -0.226 0.000 1.089 152 V CB -0.498 30.991 31.823 -0.557 0.000 0.756 152 V HN 0.430 nan 8.190 nan 0.000 0.471 153 I N 1.644 122.130 120.570 -0.140 0.000 2.179 153 I HA -0.180 3.990 4.170 -0.000 0.000 0.242 153 I C 2.347 178.430 176.117 -0.058 0.000 1.088 153 I CA 2.114 63.360 61.300 -0.091 0.000 1.357 153 I CB -0.595 37.368 38.000 -0.061 0.000 1.051 153 I HN 0.372 nan 8.210 nan 0.000 0.409 154 N N 0.139 118.815 118.700 -0.040 0.000 2.396 154 N HA -0.111 4.629 4.740 -0.000 0.000 0.180 154 N C 1.751 177.249 175.510 -0.020 0.000 1.028 154 N CA 1.748 54.783 53.050 -0.024 0.000 0.893 154 N CB -0.326 38.155 38.487 -0.011 0.000 0.967 154 N HN 0.496 nan 8.380 nan 0.000 0.440 155 T N -3.486 111.053 114.554 -0.024 0.000 3.015 155 T HA 0.172 4.522 4.350 -0.000 0.000 0.250 155 T C 1.450 176.146 174.700 -0.007 0.000 1.057 155 T CA 0.251 62.344 62.100 -0.011 0.000 1.066 155 T CB 0.232 69.097 68.868 -0.004 0.000 0.959 155 T HN 0.090 nan 8.240 nan 0.000 0.488 156 Q N 0.449 120.235 119.800 -0.022 0.000 2.288 156 Q HA 0.497 4.837 4.340 -0.000 0.000 0.256 156 Q C 0.633 176.627 176.000 -0.010 0.000 0.835 156 Q CA 0.049 55.848 55.803 -0.007 0.000 0.958 156 Q CB 1.476 30.215 28.738 0.002 0.000 1.125 156 Q HN 0.639 nan 8.270 nan 0.000 0.513 157 G N 0.642 109.424 108.800 -0.030 0.000 2.784 157 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 157 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 157 G C 0.370 175.249 174.900 -0.034 0.000 1.156 157 G CA -0.445 44.639 45.100 -0.026 0.000 0.757 157 G HN 0.109 nan 8.290 nan 0.000 0.642 158 V N 0.103 119.994 119.914 -0.038 0.000 2.453 158 V HA -0.210 3.909 4.120 -0.000 0.000 0.252 158 V C 2.647 178.734 176.094 -0.012 0.000 1.068 158 V CA 2.625 64.903 62.300 -0.037 0.000 1.070 158 V CB -0.651 31.149 31.823 -0.037 0.000 0.664 158 V HN 0.957 nan 8.190 nan 0.000 0.461 159 E N 2.182 122.382 120.200 0.000 0.000 2.409 159 E HA -0.102 4.248 4.350 -0.000 0.000 0.198 159 E C 2.037 178.664 176.600 0.045 0.000 1.024 159 E CA 1.349 57.760 56.400 0.018 0.000 0.861 159 E CB -0.527 29.182 29.700 0.014 0.000 0.788 159 E HN 0.636 nan 8.360 nan 0.000 0.521 160 A N 1.735 124.586 122.820 0.051 0.000 2.015 160 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 160 A C 2.317 180.038 177.584 0.229 0.000 1.163 160 A CA 0.655 52.770 52.037 0.131 0.000 0.646 160 A CB -0.568 18.489 19.000 0.096 0.000 0.806 160 A HN 0.252 nan 8.150 nan 0.000 0.448 161 L N -0.384 120.911 121.223 0.120 0.000 2.478 161 L HA 0.019 4.359 4.340 -0.000 0.000 0.223 161 L C 1.013 177.965 176.870 0.137 0.000 1.140 161 L CA 0.087 55.026 54.840 0.164 0.000 0.842 161 L CB -0.426 41.666 42.059 0.057 0.000 0.953 161 L HN 0.436 nan 8.230 nan 0.000 0.452 162 E N 0.931 121.187 120.200 0.093 0.000 2.351 162 E HA 0.139 4.489 4.350 -0.000 0.000 0.266 162 E C 0.947 177.574 176.600 0.045 0.000 1.031 162 E CA 0.644 57.078 56.400 0.056 0.000 0.911 162 E CB 0.380 30.103 29.700 0.037 0.000 0.986 162 E HN 0.336 nan 8.360 nan 0.000 0.446 163 G N 2.598 111.414 108.800 0.027 0.000 2.143 163 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.249 163 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.249 163 G C 0.040 174.917 174.900 -0.039 0.000 0.981 163 G CA 0.099 45.192 45.100 -0.011 0.000 0.665 163 G HN 0.760 nan 8.290 nan 0.000 0.528 164 A N -0.677 122.158 122.820 0.024 0.000 2.330 164 A HA 0.918 5.238 4.320 -0.000 0.000 0.329 164 A C -0.115 177.505 177.584 0.060 0.000 1.135 164 A CA -0.696 51.359 52.037 0.030 0.000 0.817 164 A CB 1.227 20.389 19.000 0.271 0.000 1.269 164 A HN 0.713 nan 8.150 nan 0.000 0.469 165 I N 0.795 121.398 120.570 0.055 0.000 2.530 165 I HA 0.430 4.600 4.170 -0.000 0.000 0.297 165 I C -0.896 175.279 176.117 0.096 0.000 1.011 165 I CA -0.350 60.997 61.300 0.077 0.000 1.107 165 I CB 1.892 39.942 38.000 0.083 0.000 1.285 165 I HN 0.459 nan 8.210 nan 0.000 0.436 166 I N 4.688 125.307 120.570 0.081 0.000 2.433 166 I HA 0.563 4.733 4.170 -0.000 0.000 0.292 166 I C -0.173 175.968 176.117 0.040 0.000 1.001 166 I CA -0.553 60.784 61.300 0.062 0.000 1.119 166 I CB 1.970 39.991 38.000 0.034 0.000 1.289 166 I HN 0.587 nan 8.210 nan 0.000 0.438 167 A N 5.982 128.815 122.820 0.022 0.000 2.285 167 A HA 0.439 4.758 4.320 -0.000 0.000 0.310 167 A C -1.165 176.393 177.584 -0.044 0.000 1.266 167 A CA -0.393 51.640 52.037 -0.005 0.000 0.832 167 A CB 0.395 19.378 19.000 -0.029 0.000 1.163 167 A HN 0.611 nan 8.150 nan 0.000 0.499 168 Y N 2.248 122.465 120.300 -0.137 0.000 2.393 168 Y HA 0.435 4.985 4.550 0.000 0.000 0.338 168 Y C -0.129 175.643 175.900 -0.214 0.000 1.029 168 Y CA -0.282 57.729 58.100 -0.149 0.000 1.239 168 Y CB 0.608 38.990 38.460 -0.130 0.000 1.170 168 Y HN 0.666 nan 8.280 nan 0.000 0.515 169 E N 8.757 128.368 120.200 -0.981 0.000 2.220 169 E HA 0.268 4.618 4.350 -0.000 0.000 0.256 169 E C -2.765 173.207 176.600 -1.046 0.000 0.881 169 E CA -2.349 53.450 56.400 -1.002 0.000 0.766 169 E CB 1.453 30.763 29.700 -0.650 0.000 1.187 169 E HN 0.482 nan 8.360 nan 0.000 0.419 170 P HA 0.090 nan 4.420 nan 0.000 0.274 170 P C 0.692 177.369 177.300 -1.038 0.000 1.291 170 P CA 0.117 62.562 63.100 -1.092 0.000 0.815 170 P CB 0.312 31.137 31.700 -1.458 0.000 0.897 171 I N 3.210 123.390 120.570 -0.650 0.000 2.147 171 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 171 I C 1.954 177.904 176.117 -0.279 0.000 1.059 171 I CA 1.700 62.771 61.300 -0.383 0.000 1.320 171 I CB -0.582 37.311 38.000 -0.179 0.000 1.021 171 I HN 0.528 nan 8.210 nan 0.000 0.415 172 W N 0.949 122.226 121.300 -0.039 0.000 2.632 172 W HA 0.100 4.760 4.660 -0.001 0.000 0.248 172 W C 1.889 178.407 176.519 -0.002 0.000 1.259 172 W CA 0.617 57.956 57.345 -0.011 0.000 1.288 172 W CB -0.926 28.540 29.460 0.010 0.000 1.136 172 W HN 0.143 nan 8.180 nan 0.000 0.640 173 A N 0.854 123.507 122.820 -0.280 0.000 2.169 173 A HA 0.228 4.548 4.320 -0.000 0.000 0.210 173 A C 0.927 178.449 177.584 -0.104 0.000 1.168 173 A CA -0.168 51.783 52.037 -0.143 0.000 0.813 173 A CB -0.366 18.389 19.000 -0.409 0.000 0.861 173 A HN 0.172 nan 8.150 nan 0.000 0.481 174 I N 0.400 120.877 120.570 -0.155 0.000 2.471 174 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 174 I C 1.667 177.785 176.117 0.002 0.000 1.079 174 I CA 0.864 62.109 61.300 -0.093 0.000 1.398 174 I CB 0.675 38.604 38.000 -0.118 0.000 1.403 174 I HN 0.451 nan 8.210 nan 0.000 0.530 175 G N 4.160 112.973 108.800 0.022 0.000 2.343 175 G HA2 -0.426 3.533 3.960 -0.000 0.000 0.264 175 G HA3 -0.426 3.533 3.960 -0.000 0.000 0.264 175 G C 1.119 176.054 174.900 0.059 0.000 0.989 175 G CA 1.181 46.308 45.100 0.046 0.000 0.627 175 G HN 0.718 nan 8.290 nan 0.000 0.549 176 T N -2.024 112.573 114.554 0.072 0.000 3.035 176 T HA 0.363 4.712 4.350 -0.000 0.000 0.268 176 T C 2.707 177.465 174.700 0.097 0.000 1.109 176 T CA 1.835 63.992 62.100 0.095 0.000 1.119 176 T CB -0.110 68.841 68.868 0.139 0.000 0.900 176 T HN 2.289 nan 8.240 nan 0.000 0.503 177 G N 1.168 110.024 108.800 0.094 0.000 2.284 177 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.247 177 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.247 177 G C 0.237 175.213 174.900 0.126 0.000 1.012 177 G CA 0.206 45.362 45.100 0.094 0.000 0.618 177 G HN 0.694 nan 8.290 nan 0.000 0.521 178 K N 1.985 122.483 120.400 0.165 0.000 2.219 178 K HA 0.676 4.996 4.320 -0.000 0.000 0.280 178 K C 0.482 177.273 176.600 0.318 0.000 1.104 178 K CA 0.502 56.924 56.287 0.225 0.000 0.925 178 K CB 0.161 32.805 32.500 0.239 0.000 1.261 178 K HN 0.658 nan 8.250 nan 0.000 0.445 179 A N 3.056 126.045 122.820 0.282 0.000 2.316 179 A HA 0.630 4.949 4.320 -0.000 0.000 0.284 179 A C 0.063 177.897 177.584 0.416 0.000 1.115 179 A CA -0.401 51.841 52.037 0.341 0.000 0.812 179 A CB 0.649 19.863 19.000 0.357 0.000 1.064 179 A HN 0.794 nan 8.150 nan 0.000 0.489 180 A N 1.193 124.291 122.820 0.463 0.000 2.429 180 A HA 0.523 4.843 4.320 -0.000 0.000 0.242 180 A C 1.001 178.747 177.584 0.271 0.000 1.088 180 A CA 0.514 52.833 52.037 0.469 0.000 0.784 180 A CB -0.414 18.849 19.000 0.438 0.000 1.038 180 A HN 1.644 nan 8.150 nan 0.000 0.501 181 T N -1.864 112.792 114.554 0.170 0.000 2.904 181 T HA 0.494 4.844 4.350 -0.000 0.000 0.290 181 T C 1.172 175.852 174.700 -0.034 0.000 1.018 181 T CA -0.042 62.069 62.100 0.019 0.000 1.075 181 T CB 1.259 70.126 68.868 -0.003 0.000 0.986 181 T HN 1.307 nan 8.240 nan 0.000 0.523 182 A N 1.150 123.825 122.820 -0.243 0.000 2.024 182 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 182 A C 2.115 179.634 177.584 -0.107 0.000 1.164 182 A CA 1.547 53.434 52.037 -0.251 0.000 0.643 182 A CB -0.882 17.845 19.000 -0.455 0.000 0.806 182 A HN 0.905 nan 8.150 nan 0.000 0.451 183 E N 0.394 120.546 120.200 -0.079 0.000 2.072 183 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 183 E C 1.486 178.082 176.600 -0.005 0.000 0.982 183 E CA 1.233 57.609 56.400 -0.041 0.000 0.803 183 E CB -0.166 29.513 29.700 -0.034 0.000 0.755 183 E HN 0.561 nan 8.360 nan 0.000 0.453 184 D N 0.205 120.622 120.400 0.028 0.000 2.149 184 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 184 D C 1.818 178.169 176.300 0.084 0.000 0.972 184 D CA 1.261 55.305 54.000 0.074 0.000 0.835 184 D CB -0.184 40.700 40.800 0.139 0.000 0.966 184 D HN 0.177 nan 8.370 nan 0.000 0.476 185 A N 1.163 124.019 122.820 0.059 0.000 1.877 185 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 185 A C 2.192 179.724 177.584 -0.085 0.000 1.186 185 A CA 1.984 54.031 52.037 0.018 0.000 0.620 185 A CB -0.678 18.173 19.000 -0.249 0.000 0.822 185 A HN 0.148 nan 8.150 nan 0.000 0.443 186 Q N 0.165 119.905 119.800 -0.101 0.000 2.124 186 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 186 Q C 2.117 178.124 176.000 0.012 0.000 0.977 186 Q CA 2.172 57.933 55.803 -0.070 0.000 0.850 186 Q CB -0.431 28.280 28.738 -0.045 0.000 0.901 186 Q HN 0.650 nan 8.270 nan 0.000 0.429 187 R N -0.369 120.141 120.500 0.016 0.000 2.092 187 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 187 R C 2.071 178.383 176.300 0.020 0.000 1.119 187 R CA 1.563 57.677 56.100 0.023 0.000 0.970 187 R CB -0.252 30.062 30.300 0.023 0.000 0.864 187 R HN 0.442 nan 8.270 nan 0.000 0.440 188 I N -0.482 120.094 120.570 0.010 0.000 2.353 188 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 188 I C 2.163 178.250 176.117 -0.050 0.000 1.119 188 I CA 1.011 62.255 61.300 -0.093 0.000 1.417 188 I CB -0.342 37.467 38.000 -0.319 0.000 1.078 188 I HN 0.280 nan 8.210 nan 0.000 0.421 189 H N 0.399 119.398 119.070 -0.118 0.000 2.387 189 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 189 H C 2.363 177.680 175.328 -0.019 0.000 1.090 189 H CA 1.153 57.173 56.048 -0.046 0.000 1.332 189 H CB 0.122 29.904 29.762 0.034 0.000 1.386 189 H HN 0.376 nan 8.280 nan 0.000 0.516 190 A N 1.111 124.002 122.820 0.118 0.000 1.972 190 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 190 A C 2.257 179.864 177.584 0.038 0.000 1.169 190 A CA 1.334 53.412 52.037 0.068 0.000 0.635 190 A CB -0.298 18.733 19.000 0.052 0.000 0.810 190 A HN 0.461 nan 8.150 nan 0.000 0.446 191 Q N -0.720 119.089 119.800 0.016 0.000 2.137 191 Q HA 0.048 4.388 4.340 -0.000 0.000 0.198 191 Q C 1.982 177.983 176.000 0.002 0.000 0.960 191 Q CA 1.056 56.861 55.803 0.004 0.000 0.847 191 Q CB -0.201 28.524 28.738 -0.022 0.000 0.915 191 Q HN 0.706 nan 8.270 nan 0.000 0.448 192 I N 0.518 121.062 120.570 -0.044 0.000 2.226 192 I HA -0.289 3.880 4.170 -0.000 0.000 0.245 192 I C 2.616 178.747 176.117 0.023 0.000 1.100 192 I CA 1.121 62.389 61.300 -0.052 0.000 1.374 192 I CB -0.183 37.734 38.000 -0.139 0.000 1.057 192 I HN 0.147 nan 8.210 nan 0.000 0.413 193 R N 0.788 121.301 120.500 0.022 0.000 2.075 193 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 193 R C 2.392 178.720 176.300 0.047 0.000 1.126 193 R CA 1.440 57.563 56.100 0.038 0.000 0.963 193 R CB -0.220 30.107 30.300 0.045 0.000 0.858 193 R HN 0.354 nan 8.270 nan 0.000 0.435 194 A N 0.154 123.005 122.820 0.051 0.000 1.933 194 A HA -0.224 4.095 4.320 -0.000 0.000 0.218 194 A C 2.037 179.659 177.584 0.063 0.000 1.175 194 A CA 1.525 53.590 52.037 0.047 0.000 0.628 194 A CB -0.897 18.129 19.000 0.043 0.000 0.814 194 A HN 0.520 nan 8.150 nan 0.000 0.444 195 H N -0.224 118.835 119.070 -0.018 0.000 2.353 195 H HA -0.067 4.489 4.556 -0.000 0.000 0.300 195 H C 1.931 177.246 175.328 -0.022 0.000 1.090 195 H CA 1.967 58.002 56.048 -0.022 0.000 1.327 195 H CB -0.027 29.717 29.762 -0.030 0.000 1.383 195 H HN 0.489 nan 8.280 nan 0.000 0.508 196 I N 0.616 121.197 120.570 0.017 0.000 2.353 196 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 196 I C 2.912 178.995 176.117 -0.056 0.000 1.119 196 I CA 0.863 62.139 61.300 -0.039 0.000 1.417 196 I CB -0.307 37.702 38.000 0.015 0.000 1.078 196 I HN 0.222 nan 8.210 nan 0.000 0.421 197 A N 0.207 123.012 122.820 -0.026 0.000 2.070 197 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 197 A C 2.148 179.707 177.584 -0.043 0.000 1.159 197 A CA 1.600 53.623 52.037 -0.023 0.000 0.656 197 A CB -0.455 18.544 19.000 -0.002 0.000 0.800 197 A HN 0.359 nan 8.150 nan 0.000 0.453 198 E N 0.330 120.487 120.200 -0.073 0.000 2.204 198 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 198 E C 1.844 178.391 176.600 -0.088 0.000 0.990 198 E CA 1.421 57.772 56.400 -0.082 0.000 0.821 198 E CB -0.008 29.621 29.700 -0.119 0.000 0.750 198 E HN 0.627 nan 8.360 nan 0.000 0.477 199 K N -1.281 119.056 120.400 -0.104 0.000 2.313 199 K HA 0.176 4.496 4.320 -0.000 0.000 0.197 199 K C 0.245 176.813 176.600 -0.052 0.000 1.061 199 K CA 0.408 56.645 56.287 -0.085 0.000 0.980 199 K CB 0.878 33.313 32.500 -0.108 0.000 0.888 199 K HN -0.069 nan 8.250 nan 0.000 0.502 200 S N 0.446 116.121 115.700 -0.043 0.000 2.626 200 S HA 0.112 4.582 4.470 -0.000 0.000 0.275 200 S C -0.153 174.439 174.600 -0.014 0.000 1.175 200 S CA -0.641 57.545 58.200 -0.023 0.000 0.982 200 S CB 1.896 65.085 63.200 -0.018 0.000 1.093 200 S HN 0.236 nan 8.310 nan 0.000 0.472 201 E N 3.487 123.682 120.200 -0.008 0.000 2.158 201 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 201 E C 1.902 178.505 176.600 0.005 0.000 0.982 201 E CA 1.069 57.468 56.400 -0.001 0.000 0.823 201 E CB -0.073 29.627 29.700 0.000 0.000 0.766 201 E HN 0.766 nan 8.360 nan 0.000 0.468 202 A N 0.520 123.343 122.820 0.004 0.000 1.877 202 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 202 A C 2.363 179.954 177.584 0.012 0.000 1.186 202 A CA 1.416 53.457 52.037 0.008 0.000 0.620 202 A CB -0.737 18.267 19.000 0.006 0.000 0.822 202 A HN 0.192 nan 8.150 nan 0.000 0.443 203 V N -0.053 119.867 119.914 0.009 0.000 2.261 203 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 203 V C 3.097 179.202 176.094 0.020 0.000 1.047 203 V CA 2.017 64.326 62.300 0.015 0.000 1.015 203 V CB -1.387 30.442 31.823 0.010 0.000 0.642 203 V HN 0.626 nan 8.190 nan 0.000 0.446 204 A N -0.149 122.680 122.820 0.014 0.000 1.917 204 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 204 A C 2.194 179.795 177.584 0.029 0.000 1.182 204 A CA 1.982 54.031 52.037 0.021 0.000 0.633 204 A CB -0.479 18.530 19.000 0.015 0.000 0.819 204 A HN 0.438 nan 8.150 nan 0.000 0.448 205 K N -0.255 120.161 120.400 0.026 0.000 2.211 205 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 205 K C 0.921 177.543 176.600 0.037 0.000 1.050 205 K CA 1.510 57.816 56.287 0.031 0.000 0.945 205 K CB -0.535 31.980 32.500 0.025 0.000 0.732 205 K HN 0.605 nan 8.250 nan 0.000 0.451 206 N N -0.388 118.333 118.700 0.036 0.000 2.220 206 N HA -0.013 4.727 4.740 -0.000 0.000 0.195 206 N C -0.306 175.233 175.510 0.048 0.000 1.123 206 N CA -0.062 53.012 53.050 0.040 0.000 0.874 206 N CB 0.839 39.346 38.487 0.033 0.000 0.995 206 N HN -0.149 nan 8.380 nan 0.000 0.498 207 V N 1.720 121.663 119.914 0.049 0.000 2.555 207 V HA 0.144 4.264 4.120 -0.000 0.000 0.286 207 V C -0.141 175.993 176.094 0.066 0.000 1.044 207 V CA -0.362 61.972 62.300 0.056 0.000 1.026 207 V CB 0.755 32.609 31.823 0.052 0.000 0.981 207 V HN -0.148 nan 8.190 nan 0.000 0.480 208 V N 8.944 128.903 119.914 0.075 0.000 2.427 208 V HA 0.289 4.408 4.120 -0.000 0.000 0.268 208 V C 0.321 176.469 176.094 0.090 0.000 1.046 208 V CA 0.061 62.414 62.300 0.088 0.000 0.970 208 V CB 0.760 32.639 31.823 0.093 0.000 1.001 208 V HN 0.635 nan 8.190 nan 0.000 0.476 209 I N 5.809 126.442 120.570 0.106 0.000 2.354 209 I HA 0.371 4.541 4.170 -0.000 0.000 0.286 209 I C 0.206 176.435 176.117 0.187 0.000 1.007 209 I CA -0.346 60.998 61.300 0.075 0.000 1.167 209 I CB 1.310 39.297 38.000 -0.021 0.000 1.320 209 I HN 0.603 nan 8.210 nan 0.000 0.458 210 Q N 4.264 124.165 119.800 0.168 0.000 2.221 210 Q HA 0.337 4.677 4.340 -0.000 0.000 0.242 210 Q C -1.159 175.049 176.000 0.347 0.000 0.940 210 Q CA -0.684 55.270 55.803 0.251 0.000 0.896 210 Q CB 2.260 31.088 28.738 0.150 0.000 1.226 210 Q HN 0.483 nan 8.270 nan 0.000 0.463 211 Y N -0.611 119.835 120.300 0.244 0.000 2.323 211 Y HA 0.504 5.054 4.550 0.000 0.000 0.331 211 Y C 0.369 176.228 175.900 -0.068 0.000 1.092 211 Y CA -0.596 57.573 58.100 0.116 0.000 1.150 211 Y CB 1.372 39.738 38.460 -0.157 0.000 1.200 211 Y HN 0.681 nan 8.280 nan 0.000 0.472 212 G N 3.540 111.622 108.800 -1.197 0.000 4.250 212 G HA2 0.351 4.311 3.960 -0.000 0.000 0.295 212 G HA3 0.351 4.311 3.960 -0.000 0.000 0.295 212 G C 0.421 174.743 174.900 -0.964 0.000 1.081 212 G CA 0.108 44.682 45.100 -0.876 0.000 0.854 212 G HN 1.066 nan 8.290 nan 0.000 0.524 213 G N 0.698 108.633 108.800 -1.442 0.000 2.935 213 G HA2 0.315 4.275 3.960 -0.000 0.000 0.157 213 G HA3 0.315 4.275 3.960 -0.000 0.000 0.157 213 G C 0.364 175.138 174.900 -0.211 0.000 1.712 213 G CA 0.014 44.784 45.100 -0.549 0.000 1.071 213 G HN 0.234 nan 8.290 nan 0.000 0.539 214 S N 0.494 116.207 115.700 0.023 0.000 3.158 214 S HA 0.377 4.847 4.470 -0.000 0.000 0.215 214 S C -0.037 174.645 174.600 0.136 0.000 1.359 214 S CA -0.453 57.787 58.200 0.066 0.000 0.974 214 S CB 0.550 63.808 63.200 0.097 0.000 1.336 214 S HN 0.383 nan 8.310 nan 0.000 0.488 215 V N 3.592 123.568 119.914 0.102 0.000 2.529 215 V HA 0.200 4.320 4.120 -0.000 0.000 0.292 215 V C 0.368 176.548 176.094 0.144 0.000 1.028 215 V CA 0.301 62.692 62.300 0.151 0.000 1.074 215 V CB 0.335 32.216 31.823 0.097 0.000 0.958 215 V HN 0.553 nan 8.190 nan 0.000 0.481 216 K N 5.094 125.582 120.400 0.147 0.000 2.444 216 K HA 0.471 4.791 4.320 -0.000 0.000 0.252 216 K C -2.089 174.569 176.600 0.096 0.000 0.993 216 K CA -1.679 54.676 56.287 0.112 0.000 0.847 216 K CB 1.928 34.483 32.500 0.091 0.000 1.340 216 K HN 0.138 nan 8.250 nan 0.000 0.446 217 P HA -0.222 nan 4.420 nan 0.000 0.220 217 P C 0.707 178.031 177.300 0.040 0.000 1.148 217 P CA 1.069 64.209 63.100 0.067 0.000 0.803 217 P CB 0.258 31.994 31.700 0.060 0.000 0.782 218 E N 0.838 121.058 120.200 0.033 0.000 2.208 218 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 218 E C 0.819 177.406 176.600 -0.020 0.000 0.988 218 E CA 1.454 57.860 56.400 0.009 0.000 0.828 218 E CB -0.769 28.937 29.700 0.011 0.000 0.763 218 E HN 0.335 nan 8.360 nan 0.000 0.478 219 N N 0.176 118.868 118.700 -0.013 0.000 2.184 219 N HA 0.212 4.952 4.740 -0.000 0.000 0.206 219 N C 1.406 176.842 175.510 -0.124 0.000 1.151 219 N CA 0.508 53.501 53.050 -0.096 0.000 0.878 219 N CB 0.452 38.904 38.487 -0.059 0.000 1.014 219 N HN 0.171 nan 8.380 nan 0.000 0.512 220 A N 1.211 124.001 122.820 -0.049 0.000 1.845 220 A HA 0.106 4.426 4.320 -0.000 0.000 0.215 220 A C 2.419 179.809 177.584 -0.323 0.000 1.195 220 A CA 2.042 53.974 52.037 -0.174 0.000 0.616 220 A CB -1.351 17.627 19.000 -0.036 0.000 0.832 220 A HN 0.414 nan 8.150 nan 0.000 0.443 221 A N -0.267 122.492 122.820 -0.103 0.000 1.986 221 A HA 0.060 4.380 4.320 -0.000 0.000 0.220 221 A C 2.468 179.991 177.584 -0.101 0.000 1.171 221 A CA 2.376 54.400 52.037 -0.023 0.000 0.640 221 A CB -1.012 17.994 19.000 0.011 0.000 0.811 221 A HN 1.158 nan 8.150 nan 0.000 0.451 222 A N -1.366 121.323 122.820 -0.219 0.000 1.902 222 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 222 A C 2.084 179.471 177.584 -0.328 0.000 1.181 222 A CA 1.622 53.486 52.037 -0.289 0.000 0.623 222 A CB -0.738 18.015 19.000 -0.412 0.000 0.818 222 A HN 0.561 nan 8.150 nan 0.000 0.443 223 Y N -1.150 118.963 120.300 -0.311 0.000 2.133 223 Y HA -0.110 4.440 4.550 -0.000 0.000 0.287 223 Y C 2.064 177.838 175.900 -0.211 0.000 1.134 223 Y CA 1.242 59.119 58.100 -0.373 0.000 1.133 223 Y CB -0.876 37.239 38.460 -0.574 0.000 0.987 223 Y HN 0.325 nan 8.280 nan 0.000 0.502 224 F N -0.588 119.443 119.950 0.135 0.000 2.583 224 F HA -0.033 4.494 4.527 -0.000 0.000 0.297 224 F C 2.230 178.046 175.800 0.026 0.000 1.131 224 F CA 0.339 58.380 58.000 0.068 0.000 1.467 224 F CB -1.382 37.648 39.000 0.050 0.000 1.097 224 F HN 0.021 nan 8.300 nan 0.000 0.586 225 A N -1.188 121.709 122.820 0.128 0.000 2.067 225 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 225 A C 1.362 178.974 177.584 0.047 0.000 1.156 225 A CA 0.323 52.398 52.037 0.064 0.000 0.683 225 A CB -0.312 18.690 19.000 0.003 0.000 0.808 225 A HN 0.085 nan 8.150 nan 0.000 0.455 226 Q N 0.144 119.969 119.800 0.042 0.000 2.332 226 Q HA 0.157 4.497 4.340 -0.000 0.000 0.263 226 Q C -1.714 174.319 176.000 0.055 0.000 0.979 226 Q CA -2.132 53.686 55.803 0.025 0.000 0.885 226 Q CB 0.521 29.254 28.738 -0.010 0.000 1.218 226 Q HN 0.287 nan 8.270 nan 0.000 0.405 227 P HA -0.132 nan 4.420 nan 0.000 0.218 227 P C -0.013 177.335 177.300 0.081 0.000 1.149 227 P CA 1.185 64.320 63.100 0.058 0.000 0.817 227 P CB 0.503 32.229 31.700 0.043 0.000 0.785 228 D N -0.439 120.014 120.400 0.088 0.000 2.340 228 D HA 0.162 4.802 4.640 -0.000 0.000 0.217 228 D C 0.663 177.105 176.300 0.237 0.000 1.081 228 D CA 0.153 54.241 54.000 0.145 0.000 0.842 228 D CB 0.500 41.393 40.800 0.154 0.000 0.934 228 D HN 0.295 nan 8.370 nan 0.000 0.511 229 I N 1.843 122.509 120.570 0.160 0.000 2.306 229 I HA 0.090 4.259 4.170 -0.000 0.000 0.288 229 I C 0.486 176.759 176.117 0.259 0.000 1.036 229 I CA -0.331 61.096 61.300 0.212 0.000 1.221 229 I CB 1.290 39.323 38.000 0.056 0.000 1.385 229 I HN -0.318 nan 8.210 nan 0.000 0.472 230 D N 5.187 125.741 120.400 0.257 0.000 2.339 230 D HA 0.229 4.869 4.640 -0.000 0.000 0.217 230 D C 0.910 177.267 176.300 0.095 0.000 1.050 230 D CA 0.381 54.471 54.000 0.150 0.000 0.856 230 D CB 1.194 42.070 40.800 0.127 0.000 0.922 230 D HN 0.784 nan 8.370 nan 0.000 0.518 231 G N -0.172 108.756 108.800 0.213 0.000 2.344 231 G HA2 0.494 4.454 3.960 -0.000 0.000 0.282 231 G HA3 0.494 4.454 3.960 -0.000 0.000 0.282 231 G C -1.882 173.275 174.900 0.429 0.000 1.281 231 G CA -0.134 45.057 45.100 0.152 0.000 0.877 231 G HN 0.254 nan 8.290 nan 0.000 0.494 232 A N -1.184 121.834 122.820 0.329 0.000 2.549 232 A HA 0.771 5.091 4.320 -0.000 0.000 0.297 232 A C -1.783 175.913 177.584 0.187 0.000 1.061 232 A CA -0.539 51.675 52.037 0.294 0.000 0.690 232 A CB 1.957 21.198 19.000 0.402 0.000 1.287 232 A HN 1.927 nan 8.150 nan 0.000 0.402 233 L N 2.732 124.012 121.223 0.095 0.000 2.277 233 L HA 0.630 4.970 4.340 -0.000 0.000 0.284 233 L C -0.911 176.005 176.870 0.078 0.000 1.028 233 L CA -0.287 54.604 54.840 0.085 0.000 0.835 233 L CB 1.011 43.084 42.059 0.024 0.000 1.215 233 L HN 0.444 nan 8.230 nan 0.000 0.425 234 V N 5.288 125.300 119.914 0.165 0.000 2.481 234 V HA 0.726 4.846 4.120 -0.000 0.000 0.286 234 V C 0.797 176.951 176.094 0.100 0.000 1.042 234 V CA 0.156 62.553 62.300 0.161 0.000 0.928 234 V CB 0.861 32.879 31.823 0.325 0.000 0.986 234 V HN 0.842 nan 8.190 nan 0.000 0.462 235 G N 2.549 111.391 108.800 0.069 0.000 2.601 235 G HA2 0.305 4.265 3.960 -0.000 0.000 0.214 235 G HA3 0.305 4.265 3.960 -0.000 0.000 0.214 235 G C 1.373 176.288 174.900 0.024 0.000 2.067 235 G CA 0.540 45.669 45.100 0.047 0.000 0.774 235 G HN 0.908 nan 8.290 nan 0.000 0.729 236 G N 1.008 109.820 108.800 0.021 0.000 2.469 236 G HA2 0.014 3.974 3.960 -0.000 0.000 0.220 236 G HA3 0.014 3.974 3.960 -0.000 0.000 0.220 236 G C 1.877 176.777 174.900 -0.001 0.000 1.136 236 G CA 1.823 46.924 45.100 0.002 0.000 0.759 236 G HN 0.847 nan 8.290 nan 0.000 0.562 237 A N 0.532 123.379 122.820 0.046 0.000 2.209 237 A HA 0.516 4.836 4.320 -0.000 0.000 0.212 237 A C 2.561 180.195 177.584 0.084 0.000 1.158 237 A CA 1.554 53.638 52.037 0.079 0.000 0.742 237 A CB -0.316 18.766 19.000 0.136 0.000 0.790 237 A HN 0.688 nan 8.150 nan 0.000 0.472 238 A N -0.848 121.963 122.820 -0.014 0.000 2.066 238 A HA 0.157 4.477 4.320 -0.000 0.000 0.218 238 A C 1.565 178.942 177.584 -0.344 0.000 1.157 238 A CA 0.904 52.784 52.037 -0.263 0.000 0.670 238 A CB -0.252 18.586 19.000 -0.269 0.000 0.804 238 A HN 0.359 nan 8.150 nan 0.000 0.453 239 L N 0.074 121.129 121.223 -0.280 0.000 2.599 239 L HA 0.156 4.496 4.340 -0.000 0.000 0.230 239 L C 0.070 176.790 176.870 -0.250 0.000 1.141 239 L CA 0.592 55.205 54.840 -0.379 0.000 0.877 239 L CB -0.347 41.530 42.059 -0.303 0.000 1.009 239 L HN 0.306 nan 8.230 nan 0.000 0.447 240 D N -1.177 119.149 120.400 -0.124 0.000 2.481 240 D HA 0.349 4.989 4.640 -0.000 0.000 0.246 240 D C 0.981 177.293 176.300 0.020 0.000 1.109 240 D CA 0.147 54.114 54.000 -0.055 0.000 0.845 240 D CB 1.930 42.721 40.800 -0.016 0.000 1.160 240 D HN -0.023 nan 8.370 nan 0.000 0.534 241 A N 4.453 127.280 122.820 0.011 0.000 1.940 241 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 241 A C 1.871 179.514 177.584 0.099 0.000 1.176 241 A CA 1.508 53.592 52.037 0.078 0.000 0.631 241 A CB -0.111 18.913 19.000 0.041 0.000 0.814 241 A HN 0.516 nan 8.150 nan 0.000 0.446 242 K N -0.317 120.119 120.400 0.060 0.000 2.155 242 K HA 0.055 4.375 4.320 -0.000 0.000 0.203 242 K C 2.341 178.984 176.600 0.071 0.000 1.052 242 K CA 1.287 57.606 56.287 0.053 0.000 0.948 242 K CB -0.167 32.351 32.500 0.031 0.000 0.728 242 K HN 0.401 nan 8.250 nan 0.000 0.448 243 S N -0.098 115.656 115.700 0.090 0.000 2.357 243 S HA -0.049 4.421 4.470 -0.000 0.000 0.221 243 S C 1.535 176.242 174.600 0.177 0.000 1.031 243 S CA 0.775 59.042 58.200 0.112 0.000 0.982 243 S CB -0.313 62.950 63.200 0.104 0.000 0.853 243 S HN 0.278 nan 8.310 nan 0.000 0.458 244 F N 2.577 122.552 119.950 0.041 0.000 2.146 244 F HA 0.007 4.534 4.527 0.001 0.000 0.298 244 F C 2.279 178.118 175.800 0.065 0.000 1.096 244 F CA 0.844 58.883 58.000 0.064 0.000 1.275 244 F CB -0.782 38.257 39.000 0.065 0.000 1.008 244 F HN 0.175 nan 8.300 nan 0.000 0.480 245 A N 0.047 122.895 122.820 0.046 0.000 1.972 245 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 245 A C 2.410 179.965 177.584 -0.048 0.000 1.169 245 A CA 1.596 53.605 52.037 -0.046 0.000 0.635 245 A CB -1.414 17.599 19.000 0.022 0.000 0.810 245 A HN 0.443 nan 8.150 nan 0.000 0.446 246 A N 0.099 122.923 122.820 0.006 0.000 1.873 246 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 246 A C 2.102 179.708 177.584 0.037 0.000 1.186 246 A CA 1.459 53.511 52.037 0.024 0.000 0.616 246 A CB -0.599 18.429 19.000 0.046 0.000 0.823 246 A HN 0.471 nan 8.150 nan 0.000 0.442 247 I N -0.079 120.519 120.570 0.047 0.000 2.163 247 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 247 I C 3.006 179.160 176.117 0.062 0.000 1.085 247 I CA 1.173 62.550 61.300 0.128 0.000 1.347 247 I CB -0.379 37.705 38.000 0.139 0.000 1.044 247 I HN 0.360 nan 8.210 nan 0.000 0.408 248 A N 0.816 123.527 122.820 -0.182 0.000 1.883 248 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 248 A C 2.309 179.796 177.584 -0.161 0.000 1.186 248 A CA 1.973 53.856 52.037 -0.255 0.000 0.624 248 A CB -0.554 18.231 19.000 -0.358 0.000 0.822 248 A HN 0.354 nan 8.150 nan 0.000 0.444 249 K N -0.379 119.969 120.400 -0.087 0.000 2.057 249 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 249 K C 2.309 178.899 176.600 -0.017 0.000 1.049 249 K CA 1.159 57.416 56.287 -0.051 0.000 0.931 249 K CB -0.377 32.110 32.500 -0.022 0.000 0.714 249 K HN 0.450 nan 8.250 nan 0.000 0.440 250 A N 1.552 124.410 122.820 0.063 0.000 1.940 250 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 250 A C 2.372 180.043 177.584 0.146 0.000 1.176 250 A CA 1.994 54.130 52.037 0.164 0.000 0.631 250 A CB -0.739 18.437 19.000 0.293 0.000 0.814 250 A HN 0.358 nan 8.150 nan 0.000 0.446 251 A N -0.324 122.425 122.820 -0.118 0.000 1.898 251 A HA 0.208 4.528 4.320 -0.000 0.000 0.216 251 A C 2.497 179.889 177.584 -0.321 0.000 1.181 251 A CA 1.968 53.625 52.037 -0.633 0.000 0.620 251 A CB -0.946 17.322 19.000 -1.221 0.000 0.819 251 A HN 1.019 nan 8.150 nan 0.000 0.442 252 A N 0.074 122.758 122.820 -0.226 0.000 1.873 252 A HA -0.141 4.178 4.320 -0.000 0.000 0.215 252 A C 1.947 179.474 177.584 -0.094 0.000 1.186 252 A CA 1.561 53.498 52.037 -0.166 0.000 0.616 252 A CB -0.461 18.463 19.000 -0.127 0.000 0.823 252 A HN 0.538 nan 8.150 nan 0.000 0.442 253 E N 0.153 120.322 120.200 -0.051 0.000 2.072 253 E HA -0.138 4.211 4.350 -0.000 0.000 0.191 253 E C 2.307 178.903 176.600 -0.006 0.000 0.985 253 E CA 1.161 57.551 56.400 -0.017 0.000 0.801 253 E CB -0.588 29.115 29.700 0.004 0.000 0.750 253 E HN 0.574 nan 8.360 nan 0.000 0.452 254 A N 1.897 124.724 122.820 0.011 0.000 1.978 254 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 254 A C 1.845 179.437 177.584 0.013 0.000 1.170 254 A CA 1.281 53.343 52.037 0.042 0.000 0.636 254 A CB -0.079 19.000 19.000 0.131 0.000 0.810 254 A HN -0.023 nan 8.150 nan 0.000 0.448 255 K N -0.477 119.903 120.400 -0.034 0.000 2.397 255 K HA 0.453 4.773 4.320 -0.000 0.000 0.202 255 K C 0.537 177.120 176.600 -0.028 0.000 1.022 255 K CA 0.565 56.830 56.287 -0.037 0.000 1.141 255 K CB -0.051 32.398 32.500 -0.086 0.000 0.857 255 K HN 0.440 nan 8.250 nan 0.000 0.514 256 A N 0.000 122.808 122.820 -0.021 0.000 2.254 256 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 256 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 256 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486