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 1s1i_1_D DATA FIRST_RESID 4 DATA SEQUENCE QVTVHSLTGE ATANALPLPA VFSAPIRPDI VHTVFTSVNK NKRQAYAVSE DATA SEQUENCE KAGHQTSAES WGTGRAVARI PRVGGGGTGR SGQGAFGNMC RGGRMFAPTK DATA SEQUENCE TWRKWNVKVN HNEKRYATAS AIAATAVASL VLARGHRVEK IPEIPLVVST DATA SEQUENCE DLESIQKTKE AVAALKAVGA HSDLLKVLKS KKLRAGKGKY RNRRWTQRRG DATA SEQUENCE PLVVYAEDNG IVKALRNVPG VETANVASLN LLQLAPGAHL GRFVIWTEAA DATA SEQUENCE FTKLDQ 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.968 176.000 -0.053 0.000 1.003 4 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 4 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 5 V N 0.820 120.700 119.914 -0.057 0.000 2.715 5 V HA 0.821 4.941 4.120 0.000 0.000 0.310 5 V C -1.013 175.058 176.094 -0.037 0.000 1.054 5 V CA -0.050 62.220 62.300 -0.050 0.000 0.928 5 V CB 1.959 33.744 31.823 -0.063 0.000 1.007 5 V HN 0.859 nan 8.190 nan 0.000 0.437 6 T N 3.270 117.800 114.554 -0.040 0.000 2.786 6 T HA 0.562 4.912 4.350 0.000 0.000 0.283 6 T C -0.475 174.116 174.700 -0.182 0.000 0.992 6 T CA -0.507 61.524 62.100 -0.115 0.000 0.954 6 T CB 1.190 69.963 68.868 -0.158 0.000 0.934 6 T HN 0.820 nan 8.240 nan 0.000 0.440 7 V N 3.868 123.689 119.914 -0.156 0.000 2.775 7 V HA 0.437 4.557 4.120 0.000 0.000 0.299 7 V C -0.890 175.050 176.094 -0.258 0.000 1.062 7 V CA 0.050 62.287 62.300 -0.105 0.000 1.063 7 V CB 0.279 32.082 31.823 -0.034 0.000 0.994 7 V HN 1.057 nan 8.190 nan 0.000 0.483 8 H N 3.169 122.258 119.070 0.032 0.000 2.637 8 H HA 0.594 5.150 4.556 0.000 0.000 0.363 8 H C 0.115 175.460 175.328 0.028 0.000 1.131 8 H CA -0.023 56.045 56.048 0.033 0.000 1.183 8 H CB 1.776 31.565 29.762 0.045 0.000 1.637 8 H HN 0.897 nan 8.280 nan 0.000 0.531 9 S N 2.086 117.870 115.700 0.140 0.000 2.681 9 S HA 0.226 4.697 4.470 0.000 0.000 0.270 9 S C 0.129 174.780 174.600 0.084 0.000 1.209 9 S CA -0.953 57.297 58.200 0.083 0.000 0.988 9 S CB 0.636 63.868 63.200 0.052 0.000 1.006 9 S HN 0.450 nan 8.310 nan 0.000 0.558 10 L N 2.062 123.316 121.223 0.051 0.000 2.437 10 L HA 0.269 4.610 4.340 0.000 0.000 0.243 10 L C 1.058 177.947 176.870 0.031 0.000 1.346 10 L CA 0.468 55.331 54.840 0.039 0.000 1.233 10 L CB -1.228 40.843 42.059 0.021 0.000 1.436 10 L HN 1.111 nan 8.230 nan 0.000 0.416 11 T N -1.710 112.869 114.554 0.040 0.000 3.211 11 T HA 0.221 4.572 4.350 0.000 0.000 0.261 11 T C 1.213 175.932 174.700 0.031 0.000 0.880 11 T CA 0.909 63.027 62.100 0.029 0.000 0.903 11 T CB 0.363 69.250 68.868 0.031 0.000 1.264 11 T HN 0.542 nan 8.240 nan 0.000 0.532 12 G N 2.108 110.942 108.800 0.057 0.000 2.195 12 G HA2 -0.203 3.757 3.960 0.000 0.000 0.246 12 G HA3 -0.203 3.757 3.960 0.000 0.000 0.246 12 G C -0.063 174.894 174.900 0.095 0.000 0.984 12 G CA 0.488 45.613 45.100 0.043 0.000 0.633 12 G HN 0.881 nan 8.290 nan 0.000 0.525 13 E N 0.668 120.927 120.200 0.099 0.000 2.374 13 E HA 0.641 4.991 4.350 0.000 0.000 0.260 13 E C 0.670 177.366 176.600 0.160 0.000 1.101 13 E CA -0.337 56.123 56.400 0.100 0.000 0.907 13 E CB 0.972 30.706 29.700 0.058 0.000 1.014 13 E HN 1.091 nan 8.360 nan 0.000 0.427 14 A N 2.027 124.922 122.820 0.124 0.000 2.546 14 A HA 0.226 4.546 4.320 0.000 0.000 0.243 14 A C 0.589 178.185 177.584 0.020 0.000 1.063 14 A CA 0.466 52.548 52.037 0.075 0.000 0.757 14 A CB -0.137 18.885 19.000 0.036 0.000 0.991 14 A HN 0.794 nan 8.150 nan 0.000 0.503 15 T N -0.345 114.180 114.554 -0.048 0.000 2.061 15 T HA 0.581 4.931 4.350 0.000 0.000 0.190 15 T C 1.721 176.389 174.700 -0.054 0.000 0.781 15 T CA 0.497 62.579 62.100 -0.029 0.000 1.192 15 T CB -0.209 68.655 68.868 -0.006 0.000 2.891 15 T HN 1.135 nan 8.240 nan 0.000 0.450 16 A N 2.170 124.961 122.820 -0.049 0.000 1.940 16 A HA 0.002 4.322 4.320 0.000 0.000 0.219 16 A C 1.150 178.698 177.584 -0.060 0.000 1.176 16 A CA 2.140 54.154 52.037 -0.038 0.000 0.631 16 A CB -1.944 17.045 19.000 -0.019 0.000 0.814 16 A HN 1.528 nan 8.150 nan 0.000 0.446 17 N N -2.724 115.909 118.700 -0.112 0.000 2.696 17 N HA 0.002 4.742 4.740 0.000 0.000 0.256 17 N C -0.339 175.132 175.510 -0.066 0.000 1.031 17 N CA 0.630 53.605 53.050 -0.124 0.000 0.730 17 N CB -1.900 36.520 38.487 -0.112 0.000 0.894 17 N HN 0.965 nan 8.380 nan 0.000 0.544 18 A N 0.056 122.850 122.820 -0.043 0.000 2.356 18 A HA 0.840 5.161 4.320 0.000 0.000 0.323 18 A C 0.549 178.131 177.584 -0.003 0.000 1.119 18 A CA -0.767 51.260 52.037 -0.016 0.000 0.790 18 A CB 0.981 19.986 19.000 0.008 0.000 1.273 18 A HN 0.663 nan 8.150 nan 0.000 0.452 19 L N -0.439 120.775 121.223 -0.015 0.000 2.805 19 L HA 0.855 5.195 4.340 0.000 0.000 0.242 19 L C -2.461 174.384 176.870 -0.042 0.000 1.180 19 L CA -1.944 52.879 54.840 -0.029 0.000 1.001 19 L CB -0.324 41.705 42.059 -0.050 0.000 1.864 19 L HN 0.334 nan 8.230 nan 0.000 0.551 20 P HA 0.426 nan 4.420 nan 0.000 0.281 20 P C -0.896 176.324 177.300 -0.133 0.000 1.281 20 P CA -0.571 62.458 63.100 -0.118 0.000 0.811 20 P CB 0.829 32.444 31.700 -0.143 0.000 1.154 21 L N 1.234 122.365 121.223 -0.154 0.000 2.469 21 L HA 0.538 4.878 4.340 0.000 0.000 0.253 21 L C -2.269 174.473 176.870 -0.214 0.000 1.143 21 L CA -1.825 52.871 54.840 -0.241 0.000 0.804 21 L CB -0.226 41.702 42.059 -0.218 0.000 1.214 21 L HN 0.303 nan 8.230 nan 0.000 0.476 22 P HA 0.359 nan 4.420 nan 0.000 0.297 22 P C -1.036 176.289 177.300 0.042 0.000 1.307 22 P CA -0.287 62.782 63.100 -0.051 0.000 0.773 22 P CB 0.763 32.529 31.700 0.111 0.000 1.265 23 A N -0.697 122.150 122.820 0.045 0.000 2.252 23 A HA 0.186 4.506 4.320 0.000 0.000 0.213 23 A C 0.500 178.106 177.584 0.038 0.000 1.188 23 A CA 0.375 52.431 52.037 0.033 0.000 0.863 23 A CB -0.216 18.780 19.000 -0.006 0.000 0.893 23 A HN 0.324 nan 8.150 nan 0.000 0.495 24 V N -0.562 119.380 119.914 0.046 0.000 2.239 24 V HA 0.666 4.787 4.120 0.000 0.000 0.267 24 V C -0.447 175.497 176.094 -0.249 0.000 1.056 24 V CA -0.146 62.096 62.300 -0.097 0.000 0.830 24 V CB -0.128 31.603 31.823 -0.153 0.000 1.090 24 V HN 0.409 nan 8.190 nan 0.000 0.459 25 F N 2.370 122.252 119.950 -0.112 0.000 2.817 25 F HA 0.082 4.609 4.527 0.000 0.000 0.419 25 F C 2.025 177.778 175.800 -0.078 0.000 0.901 25 F CA 0.691 58.630 58.000 -0.101 0.000 0.920 25 F CB 0.186 39.123 39.000 -0.105 0.000 1.287 25 F HN 0.476 nan 8.300 nan 0.000 0.562 26 S N 0.658 116.386 115.700 0.046 0.000 2.603 26 S HA 0.423 4.894 4.470 0.000 0.000 0.220 26 S C 1.084 175.654 174.600 -0.051 0.000 0.967 26 S CA 0.255 58.462 58.200 0.013 0.000 0.920 26 S CB -0.515 62.693 63.200 0.013 0.000 0.773 26 S HN 0.245 nan 8.310 nan 0.000 0.529 27 A N 3.381 126.121 122.820 -0.133 0.000 2.583 27 A HA 0.306 4.626 4.320 0.000 0.000 0.231 27 A C -0.223 177.290 177.584 -0.118 0.000 1.065 27 A CA -0.560 51.371 52.037 -0.177 0.000 0.760 27 A CB -0.175 18.649 19.000 -0.292 0.000 1.001 27 A HN 0.388 nan 8.150 nan 0.000 0.509 28 P HA -0.063 nan 4.420 nan 0.000 0.215 28 P C 0.141 177.411 177.300 -0.049 0.000 1.153 28 P CA 1.208 64.280 63.100 -0.047 0.000 0.853 28 P CB -0.335 31.361 31.700 -0.008 0.000 0.788 29 I N -1.942 118.581 120.570 -0.078 0.000 7.187 29 I HA -0.124 4.047 4.170 0.000 0.000 0.126 29 I C -0.318 175.781 176.117 -0.031 0.000 1.836 29 I CA 0.044 61.305 61.300 -0.064 0.000 2.037 29 I CB -0.522 37.453 38.000 -0.042 0.000 3.610 29 I HN 0.048 nan 8.210 nan 0.000 0.169 30 R N 7.502 127.982 120.500 -0.034 0.000 2.500 30 R HA 0.403 4.743 4.340 0.000 0.000 0.299 30 R C -1.979 174.316 176.300 -0.010 0.000 1.038 30 R CA -1.776 54.319 56.100 -0.009 0.000 0.903 30 R CB 2.130 32.431 30.300 0.002 0.000 1.177 30 R HN 0.185 nan 8.270 nan 0.000 0.455 31 P HA -0.039 nan 4.420 nan 0.000 0.225 31 P C 0.174 177.514 177.300 0.066 0.000 1.156 31 P CA 0.738 63.869 63.100 0.051 0.000 0.787 31 P CB 0.616 32.365 31.700 0.081 0.000 0.802 32 D N 0.262 120.666 120.400 0.006 0.000 2.084 32 D HA -0.112 4.528 4.640 0.000 0.000 0.196 32 D C 1.954 178.073 176.300 -0.301 0.000 0.985 32 D CA 1.077 54.989 54.000 -0.148 0.000 0.826 32 D CB -0.822 39.920 40.800 -0.097 0.000 0.978 32 D HN 0.117 nan 8.370 nan 0.000 0.456 33 I N 1.076 121.572 120.570 -0.123 0.000 2.252 33 I HA -0.199 3.971 4.170 0.000 0.000 0.245 33 I C 2.613 178.704 176.117 -0.043 0.000 1.102 33 I CA 0.614 61.864 61.300 -0.084 0.000 1.385 33 I CB -0.840 37.160 38.000 -0.001 0.000 1.064 33 I HN -0.031 nan 8.210 nan 0.000 0.414 34 V N 0.221 120.120 119.914 -0.024 0.000 2.343 34 V HA -0.311 3.809 4.120 0.000 0.000 0.247 34 V C 2.584 178.806 176.094 0.213 0.000 1.051 34 V CA 2.315 64.601 62.300 -0.024 0.000 1.036 34 V CB -1.751 29.991 31.823 -0.134 0.000 0.654 34 V HN 0.634 nan 8.190 nan 0.000 0.451 35 H N 0.989 120.211 119.070 0.254 0.000 2.387 35 H HA -0.058 4.498 4.556 0.000 0.000 0.299 35 H C 2.007 177.512 175.328 0.296 0.000 1.090 35 H CA 2.234 58.540 56.048 0.431 0.000 1.332 35 H CB -1.550 28.320 29.762 0.179 0.000 1.386 35 H HN 0.378 nan 8.280 nan 0.000 0.516 36 T N 1.087 115.705 114.554 0.107 0.000 2.708 36 T HA -0.059 4.291 4.350 0.000 0.000 0.266 36 T C 0.744 175.559 174.700 0.192 0.000 1.037 36 T CA 1.760 63.942 62.100 0.137 0.000 1.146 36 T CB -0.513 68.350 68.868 -0.008 0.000 0.865 36 T HN 0.420 nan 8.240 nan 0.000 0.435 37 V N 0.681 120.746 119.914 0.252 0.000 2.304 37 V HA 0.644 4.764 4.120 0.000 0.000 0.262 37 V C 0.024 176.472 176.094 0.589 0.000 1.061 37 V CA -0.773 61.690 62.300 0.271 0.000 0.872 37 V CB -0.517 31.391 31.823 0.142 0.000 1.077 37 V HN 0.548 nan 8.190 nan 0.000 0.480 38 F N 1.926 121.896 119.950 0.033 0.000 2.082 38 F HA -0.049 4.479 4.527 0.000 0.000 0.407 38 F C 1.098 176.918 175.800 0.033 0.000 0.877 38 F CA 0.728 58.747 58.000 0.031 0.000 1.727 38 F CB -1.015 38.002 39.000 0.029 0.000 2.554 38 F HN 0.327 nan 8.300 nan 0.000 0.312 39 T N 0.058 114.108 114.554 -0.840 0.000 2.857 39 T HA -0.069 4.281 4.350 0.000 0.000 0.266 39 T C 1.928 176.501 174.700 -0.212 0.000 1.048 39 T CA 2.410 64.176 62.100 -0.557 0.000 1.139 39 T CB -0.439 68.213 68.868 -0.362 0.000 0.874 39 T HN 0.473 nan 8.240 nan 0.000 0.455 40 S N -0.105 115.546 115.700 -0.082 0.000 2.368 40 S HA -0.068 4.402 4.470 0.000 0.000 0.224 40 S C 2.062 176.657 174.600 -0.008 0.000 1.029 40 S CA 1.311 59.505 58.200 -0.011 0.000 0.988 40 S CB -0.463 62.754 63.200 0.028 0.000 0.838 40 S HN 0.393 nan 8.310 nan 0.000 0.462 41 V N 2.795 122.708 119.914 -0.001 0.000 2.392 41 V HA -0.158 3.962 4.120 0.000 0.000 0.249 41 V C 2.503 178.591 176.094 -0.011 0.000 1.059 41 V CA 2.033 64.347 62.300 0.023 0.000 1.051 41 V CB -1.061 30.808 31.823 0.077 0.000 0.658 41 V HN 0.559 nan 8.190 nan 0.000 0.455 42 N N 0.706 119.363 118.700 -0.072 0.000 2.166 42 N HA -0.211 4.529 4.740 0.000 0.000 0.186 42 N C 1.731 177.207 175.510 -0.056 0.000 1.019 42 N CA 1.646 54.648 53.050 -0.081 0.000 0.856 42 N CB -0.251 38.151 38.487 -0.140 0.000 0.993 42 N HN 0.331 nan 8.380 nan 0.000 0.426 43 K N 0.818 121.198 120.400 -0.034 0.000 2.063 43 K HA -0.054 4.267 4.320 0.000 0.000 0.208 43 K C 0.225 176.844 176.600 0.031 0.000 1.048 43 K CA 0.778 57.070 56.287 0.009 0.000 0.928 43 K CB -0.511 32.026 32.500 0.062 0.000 0.713 43 K HN 0.148 nan 8.250 nan 0.000 0.442 44 N N 0.557 119.280 118.700 0.039 0.000 2.895 44 N HA 0.029 4.769 4.740 0.000 0.000 0.277 44 N C -0.193 175.327 175.510 0.016 0.000 1.185 44 N CA 0.287 53.368 53.050 0.053 0.000 1.106 44 N CB 0.337 38.859 38.487 0.058 0.000 1.422 44 N HN 0.114 nan 8.380 nan 0.000 0.521 45 K N 0.338 120.726 120.400 -0.019 0.000 2.400 45 K HA 0.186 4.506 4.320 0.000 0.000 0.155 45 K C -0.455 176.087 176.600 -0.096 0.000 1.954 45 K CA -0.076 56.184 56.287 -0.044 0.000 1.203 45 K CB 0.181 32.651 32.500 -0.050 0.000 2.000 45 K HN 0.119 nan 8.250 nan 0.000 0.532 46 R N 2.156 122.560 120.500 -0.159 0.000 2.590 46 R HA 0.086 4.426 4.340 0.000 0.000 0.274 46 R C 0.168 176.288 176.300 -0.300 0.000 1.061 46 R CA -0.040 55.881 56.100 -0.298 0.000 1.081 46 R CB 0.468 30.448 30.300 -0.533 0.000 0.984 46 R HN 0.306 nan 8.270 nan 0.000 0.448 47 Q N 1.007 120.646 119.800 -0.269 0.000 2.316 47 Q HA 0.588 4.928 4.340 0.000 0.000 0.215 47 Q C -0.739 175.153 176.000 -0.181 0.000 1.020 47 Q CA -0.685 55.024 55.803 -0.157 0.000 0.970 47 Q CB 0.611 29.299 28.738 -0.082 0.000 1.187 47 Q HN 0.598 nan 8.270 nan 0.000 0.546 48 A N 0.771 123.605 122.820 0.022 0.000 2.337 48 A HA 0.756 5.076 4.320 0.000 0.000 0.329 48 A C -1.397 176.319 177.584 0.219 0.000 1.146 48 A CA -0.630 51.503 52.037 0.160 0.000 0.800 48 A CB 0.509 19.646 19.000 0.228 0.000 1.220 48 A HN 0.827 nan 8.150 nan 0.000 0.472 49 Y N -1.424 118.947 120.300 0.119 0.000 2.689 49 Y HA 0.885 5.435 4.550 0.000 0.000 0.333 49 Y C -0.380 175.599 175.900 0.132 0.000 1.190 49 Y CA -1.000 57.151 58.100 0.086 0.000 1.063 49 Y CB 0.770 39.250 38.460 0.033 0.000 1.294 49 Y HN 1.401 nan 8.280 nan 0.000 0.466 50 A N 0.214 123.006 122.820 -0.048 0.000 2.536 50 A HA 0.748 5.069 4.320 0.000 0.000 0.293 50 A C -2.045 175.602 177.584 0.104 0.000 1.119 50 A CA -0.577 51.388 52.037 -0.119 0.000 0.654 50 A CB 0.953 19.920 19.000 -0.055 0.000 1.291 50 A HN 0.895 nan 8.150 nan 0.000 0.439 51 V N 0.594 120.560 119.914 0.086 0.000 2.834 51 V HA 0.524 4.644 4.120 0.000 0.000 0.313 51 V C 0.767 176.930 176.094 0.115 0.000 1.060 51 V CA -0.549 61.818 62.300 0.112 0.000 0.989 51 V CB 1.799 33.713 31.823 0.151 0.000 1.041 51 V HN 0.896 nan 8.190 nan 0.000 0.459 52 S N 1.767 117.541 115.700 0.123 0.000 2.558 52 S HA 0.013 4.483 4.470 0.000 0.000 0.288 52 S C 1.156 175.818 174.600 0.104 0.000 1.318 52 S CA -0.096 58.168 58.200 0.107 0.000 1.056 52 S CB 0.690 63.956 63.200 0.110 0.000 0.853 52 S HN 0.980 nan 8.310 nan 0.000 0.505 53 E N 2.815 123.048 120.200 0.055 0.000 2.077 53 E HA -0.146 4.204 4.350 0.000 0.000 0.193 53 E C 0.714 177.244 176.600 -0.116 0.000 0.989 53 E CA 1.231 57.630 56.400 -0.002 0.000 0.800 53 E CB 0.037 29.737 29.700 0.000 0.000 0.746 53 E HN 0.531 nan 8.360 nan 0.000 0.452 54 K N 0.598 120.961 120.400 -0.061 0.000 2.562 54 K HA 0.587 4.907 4.320 0.000 0.000 0.206 54 K C -1.597 175.102 176.600 0.165 0.000 1.033 54 K CA -0.431 55.804 56.287 -0.087 0.000 1.029 54 K CB 0.821 33.289 32.500 -0.053 0.000 1.393 54 K HN 0.198 nan 8.250 nan 0.000 0.539 55 A N 1.596 124.645 122.820 0.381 0.000 2.356 55 A HA 0.659 4.979 4.320 0.000 0.000 0.310 55 A C 0.455 178.236 177.584 0.329 0.000 1.075 55 A CA -0.199 52.024 52.037 0.311 0.000 0.746 55 A CB 1.243 20.414 19.000 0.285 0.000 1.221 55 A HN 0.792 nan 8.150 nan 0.000 0.443 56 G N 1.452 110.330 108.800 0.130 0.000 2.272 56 G HA2 -0.214 3.746 3.960 0.000 0.000 0.280 56 G HA3 -0.214 3.746 3.960 0.000 0.000 0.280 56 G C 0.093 174.802 174.900 -0.319 0.000 1.067 56 G CA 1.146 46.197 45.100 -0.083 0.000 0.902 56 G HN 1.228 nan 8.290 nan 0.000 0.500 57 H N -1.375 117.696 119.070 0.002 0.000 3.678 57 H HA 0.132 4.689 4.556 0.000 0.000 0.246 57 H C 1.450 176.779 175.328 0.002 0.000 1.016 57 H CA 0.254 56.300 56.048 -0.004 0.000 1.104 57 H CB 0.113 29.878 29.762 0.004 0.000 1.449 57 H HN 0.677 nan 8.280 nan 0.000 0.606 58 Q N 2.722 122.597 119.800 0.124 0.000 2.239 58 Q HA 0.074 4.415 4.340 0.000 0.000 0.286 58 Q C 0.294 176.319 176.000 0.041 0.000 1.102 58 Q CA 0.807 56.654 55.803 0.073 0.000 0.936 58 Q CB 1.015 29.788 28.738 0.058 0.000 1.127 58 Q HN 0.387 nan 8.270 nan 0.000 0.380 59 T N -0.474 114.101 114.554 0.034 0.000 4.252 59 T HA 0.105 4.455 4.350 0.000 0.000 0.227 59 T C 0.930 175.638 174.700 0.013 0.000 0.805 59 T CA 0.238 62.348 62.100 0.016 0.000 1.994 59 T CB -0.233 68.645 68.868 0.016 0.000 2.236 59 T HN 0.987 nan 8.240 nan 0.000 0.337 60 S N -0.629 115.078 115.700 0.012 0.000 3.171 60 S HA -0.096 4.374 4.470 0.000 0.000 0.279 60 S C -0.073 174.533 174.600 0.009 0.000 1.294 60 S CA 0.502 58.709 58.200 0.011 0.000 1.077 60 S CB -2.053 61.155 63.200 0.013 0.000 1.298 60 S HN 1.533 nan 8.310 nan 0.000 0.666 61 A N 0.748 123.571 122.820 0.005 0.000 2.303 61 A HA 0.770 5.090 4.320 0.000 0.000 0.320 61 A C -0.057 177.530 177.584 0.005 0.000 1.192 61 A CA -0.400 51.639 52.037 0.004 0.000 0.821 61 A CB 0.901 19.898 19.000 -0.005 0.000 1.188 61 A HN 0.392 nan 8.150 nan 0.000 0.492 62 E N 0.416 120.624 120.200 0.013 0.000 2.359 62 E HA 0.559 4.909 4.350 0.000 0.000 0.266 62 E C -0.895 175.721 176.600 0.026 0.000 0.920 62 E CA -0.495 55.914 56.400 0.016 0.000 0.788 62 E CB 2.152 31.866 29.700 0.023 0.000 1.279 62 E HN 0.508 nan 8.360 nan 0.000 0.438 63 S N 1.465 117.177 115.700 0.020 0.000 2.475 63 S HA 0.474 4.944 4.470 0.000 0.000 0.298 63 S C -0.589 174.040 174.600 0.048 0.000 1.119 63 S CA -0.893 57.319 58.200 0.020 0.000 1.085 63 S CB 0.302 63.490 63.200 -0.021 0.000 1.028 63 S HN 0.427 nan 8.310 nan 0.000 0.489 64 W N 4.279 125.577 121.300 -0.003 0.000 2.150 64 W HA 0.586 5.246 4.660 -0.000 0.000 0.341 64 W C 0.365 176.882 176.519 -0.003 0.000 1.276 64 W CA -0.706 56.638 57.345 -0.002 0.000 1.238 64 W CB -0.623 28.837 29.460 -0.001 0.000 1.128 64 W HN 0.776 nan 8.180 nan 0.000 0.581 65 G N 1.090 109.776 108.800 -0.190 0.000 2.485 65 G HA2 0.223 4.183 3.960 0.000 0.000 0.260 65 G HA3 0.223 4.183 3.960 0.000 0.000 0.260 65 G C -0.183 174.385 174.900 -0.554 0.000 1.459 65 G CA -0.419 44.521 45.100 -0.267 0.000 1.060 65 G HN 0.712 nan 8.290 nan 0.000 0.546 66 T N -1.908 112.455 114.554 -0.318 0.000 2.726 66 T HA 0.499 4.849 4.350 0.000 0.000 0.294 66 T C 1.061 175.610 174.700 -0.253 0.000 1.013 66 T CA 1.475 63.422 62.100 -0.253 0.000 0.996 66 T CB 0.435 69.240 68.868 -0.106 0.000 1.016 66 T HN 1.793 nan 8.240 nan 0.000 0.529 67 G N 2.404 111.208 108.800 0.007 0.000 1.695 67 G HA2 -0.025 3.936 3.960 0.000 0.000 0.089 67 G HA3 -0.025 3.936 3.960 0.000 0.000 0.089 67 G C -0.660 174.376 174.900 0.228 0.000 1.061 67 G CA -0.668 44.579 45.100 0.244 0.000 1.207 67 G HN 0.777 nan 8.290 nan 0.000 0.389 68 R N 1.876 122.579 120.500 0.338 0.000 2.623 68 R HA 0.570 4.910 4.340 0.000 0.000 0.271 68 R C 0.814 177.181 176.300 0.111 0.000 1.043 68 R CA 0.301 56.481 56.100 0.133 0.000 1.083 68 R CB 0.002 30.338 30.300 0.059 0.000 0.974 68 R HN 1.122 nan 8.270 nan 0.000 0.436 69 A N 3.318 126.177 122.820 0.065 0.000 2.505 69 A HA 0.346 4.666 4.320 0.000 0.000 0.271 69 A C 0.216 177.834 177.584 0.057 0.000 1.112 69 A CA -0.094 51.970 52.037 0.045 0.000 0.781 69 A CB -0.297 18.721 19.000 0.029 0.000 1.059 69 A HN 0.569 nan 8.150 nan 0.000 0.508 70 V N -1.135 118.809 119.914 0.050 0.000 3.242 70 V HA 0.897 5.017 4.120 0.000 0.000 0.298 70 V C -0.181 175.919 176.094 0.010 0.000 1.352 70 V CA -0.589 61.744 62.300 0.055 0.000 1.052 70 V CB 1.132 33.033 31.823 0.131 0.000 1.101 70 V HN 1.746 nan 8.190 nan 0.000 0.446 71 A N 1.624 124.447 122.820 0.005 0.000 2.312 71 A HA 0.822 5.142 4.320 0.000 0.000 0.326 71 A C 0.275 177.840 177.584 -0.032 0.000 1.172 71 A CA -0.867 51.161 52.037 -0.015 0.000 0.821 71 A CB 0.713 19.709 19.000 -0.007 0.000 1.166 71 A HN 0.928 nan 8.150 nan 0.000 0.493 72 R N 1.029 121.500 120.500 -0.047 0.000 2.679 72 R HA 0.179 4.519 4.340 0.000 0.000 0.268 72 R C 0.098 176.377 176.300 -0.035 0.000 1.044 72 R CA -0.115 55.952 56.100 -0.056 0.000 1.105 72 R CB 0.233 30.500 30.300 -0.054 0.000 0.989 72 R HN 0.667 nan 8.270 nan 0.000 0.447 73 I N 1.629 122.182 120.570 -0.030 0.000 4.274 73 I HA 0.158 4.328 4.170 0.000 0.000 0.246 73 I C -1.679 174.422 176.117 -0.026 0.000 1.052 73 I CA -0.249 61.037 61.300 -0.023 0.000 1.840 73 I CB -1.659 36.334 38.000 -0.012 0.000 1.576 73 I HN 0.458 nan 8.210 nan 0.000 0.451 74 P HA 0.160 nan 4.420 nan 0.000 0.271 74 P C -0.203 177.093 177.300 -0.007 0.000 1.226 74 P CA 0.188 63.281 63.100 -0.011 0.000 0.765 74 P CB 0.850 32.545 31.700 -0.008 0.000 0.835 75 R N 3.494 123.999 120.500 0.008 0.000 2.607 75 R HA 0.452 4.792 4.340 0.000 0.000 0.278 75 R C -2.089 174.227 176.300 0.025 0.000 1.637 75 R CA -0.448 55.659 56.100 0.011 0.000 1.325 75 R CB 0.525 30.834 30.300 0.014 0.000 1.211 75 R HN 0.283 nan 8.270 nan 0.000 0.565 76 V N 1.246 121.172 119.914 0.019 0.000 2.971 76 V HA 0.786 4.906 4.120 0.000 0.000 0.309 76 V C -0.250 175.852 176.094 0.012 0.000 1.130 76 V CA -0.082 62.230 62.300 0.020 0.000 0.964 76 V CB 2.051 33.889 31.823 0.026 0.000 1.029 76 V HN 0.851 nan 8.190 nan 0.000 0.427 77 G N 2.205 111.011 108.800 0.010 0.000 3.434 77 G HA2 0.471 4.431 3.960 0.000 0.000 0.686 77 G HA3 0.471 4.431 3.960 0.000 0.000 0.686 77 G C 0.620 175.526 174.900 0.009 0.000 1.099 77 G CA -0.141 44.965 45.100 0.009 0.000 0.931 77 G HN 2.337 nan 8.290 nan 0.000 0.520 78 G N 0.091 108.896 108.800 0.009 0.000 2.198 78 G HA2 0.409 4.369 3.960 0.000 0.000 0.260 78 G HA3 0.409 4.369 3.960 0.000 0.000 0.260 78 G C 1.903 176.809 174.900 0.010 0.000 1.025 78 G CA 0.969 46.075 45.100 0.010 0.000 0.769 78 G HN 3.283 nan 8.290 nan 0.000 0.507 79 G N -1.400 107.406 108.800 0.009 0.000 2.642 79 G HA2 0.370 4.330 3.960 0.000 0.000 0.231 79 G HA3 0.370 4.330 3.960 0.000 0.000 0.231 79 G C 0.899 175.806 174.900 0.013 0.000 1.338 79 G CA 0.664 45.771 45.100 0.011 0.000 0.883 79 G HN 2.165 nan 8.290 nan 0.000 0.570 80 G N -0.561 108.249 108.800 0.016 0.000 2.354 80 G HA2 0.656 4.616 3.960 0.000 0.000 0.266 80 G HA3 0.656 4.616 3.960 0.000 0.000 0.266 80 G C 0.180 175.086 174.900 0.011 0.000 1.242 80 G CA 1.726 46.836 45.100 0.017 0.000 0.923 80 G HN 1.721 nan 8.290 nan 0.000 0.476 81 T N 0.218 114.775 114.554 0.004 0.000 2.686 81 T HA 0.716 5.066 4.350 0.000 0.000 0.308 81 T C -0.410 174.280 174.700 -0.017 0.000 1.667 81 T CA 0.430 62.526 62.100 -0.007 0.000 0.987 81 T CB 1.192 70.058 68.868 -0.004 0.000 1.652 81 T HN 1.704 nan 8.240 nan 0.000 0.496 82 G N 1.164 109.942 108.800 -0.035 0.000 2.489 82 G HA2 0.542 4.502 3.960 0.000 0.000 0.291 82 G HA3 0.542 4.502 3.960 0.000 0.000 0.291 82 G C -1.619 173.229 174.900 -0.086 0.000 1.487 82 G CA -0.791 44.279 45.100 -0.051 0.000 0.795 82 G HN 0.797 nan 8.290 nan 0.000 0.513 83 R N 0.078 120.511 120.500 -0.110 0.000 2.575 83 R HA 0.484 4.824 4.340 0.000 0.000 0.281 83 R C 0.013 176.192 176.300 -0.201 0.000 1.272 83 R CA -0.178 55.809 56.100 -0.188 0.000 1.417 83 R CB 0.606 30.767 30.300 -0.232 0.000 1.121 83 R HN 0.717 nan 8.270 nan 0.000 0.583 84 S N -0.203 115.388 115.700 -0.181 0.000 2.847 84 S HA 0.272 4.742 4.470 0.000 0.000 0.254 84 S C 1.146 175.642 174.600 -0.173 0.000 1.039 84 S CA 0.151 58.258 58.200 -0.154 0.000 1.113 84 S CB 0.698 63.838 63.200 -0.100 0.000 1.092 84 S HN 0.811 nan 8.310 nan 0.000 0.620 85 G N 1.618 110.274 108.800 -0.239 0.000 2.640 85 G HA2 -0.251 3.710 3.960 0.000 0.000 0.226 85 G HA3 -0.251 3.710 3.960 0.000 0.000 0.226 85 G C 0.017 174.811 174.900 -0.178 0.000 1.222 85 G CA 0.128 45.074 45.100 -0.256 0.000 0.729 85 G HN 0.532 nan 8.290 nan 0.000 0.516 86 Q N 1.764 121.489 119.800 -0.125 0.000 2.406 86 Q HA 0.526 4.866 4.340 0.000 0.000 0.242 86 Q C 0.159 176.106 176.000 -0.088 0.000 1.036 86 Q CA 0.595 56.344 55.803 -0.090 0.000 0.904 86 Q CB 0.932 29.633 28.738 -0.063 0.000 1.244 86 Q HN 0.768 nan 8.270 nan 0.000 0.478 87 G N 1.199 109.942 108.800 -0.095 0.000 3.164 87 G HA2 0.595 4.555 3.960 0.000 0.000 0.312 87 G HA3 0.595 4.555 3.960 0.000 0.000 0.312 87 G C -0.788 174.040 174.900 -0.119 0.000 1.530 87 G CA -0.205 44.840 45.100 -0.092 0.000 1.079 87 G HN 0.552 nan 8.290 nan 0.000 0.527 88 A N 1.774 124.538 122.820 -0.093 0.000 2.322 88 A HA 0.886 5.206 4.320 0.000 0.000 0.327 88 A C -0.498 177.044 177.584 -0.069 0.000 1.134 88 A CA -0.724 51.248 52.037 -0.109 0.000 0.831 88 A CB 1.040 20.021 19.000 -0.031 0.000 1.288 88 A HN 0.434 nan 8.150 nan 0.000 0.472 89 F N 0.682 120.637 119.950 0.009 0.000 2.535 89 F HA 0.427 4.954 4.527 0.000 0.000 0.332 89 F C 1.645 177.448 175.800 0.005 0.000 1.208 89 F CA 1.588 59.593 58.000 0.008 0.000 1.330 89 F CB 0.100 39.105 39.000 0.008 0.000 1.167 89 F HN 1.306 nan 8.300 nan 0.000 0.597 90 G N 1.863 110.857 108.800 0.322 0.000 2.498 90 G HA2 -0.321 3.639 3.960 0.000 0.000 0.251 90 G HA3 -0.321 3.639 3.960 0.000 0.000 0.251 90 G C 0.860 175.826 174.900 0.110 0.000 1.170 90 G CA 0.131 45.318 45.100 0.145 0.000 0.944 90 G HN 0.548 nan 8.290 nan 0.000 0.567 91 N N 0.314 119.056 118.700 0.070 0.000 2.149 91 N HA -0.026 4.714 4.740 0.000 0.000 0.188 91 N C 1.586 177.123 175.510 0.046 0.000 1.019 91 N CA 1.209 54.289 53.050 0.049 0.000 0.857 91 N CB -0.321 38.187 38.487 0.035 0.000 0.997 91 N HN 0.514 nan 8.380 nan 0.000 0.426 92 M N 0.955 120.582 119.600 0.045 0.000 2.250 92 M HA -0.019 4.462 4.480 0.000 0.000 0.325 92 M C 1.118 177.434 176.300 0.027 0.000 1.084 92 M CA -0.002 55.312 55.300 0.023 0.000 1.161 92 M CB 0.306 32.911 32.600 0.008 0.000 1.481 92 M HN 0.266 nan 8.290 nan 0.000 0.449 93 C N 2.240 121.543 119.300 0.003 0.000 2.446 93 C HA 0.766 5.226 4.460 0.000 0.000 0.386 93 C C 0.771 175.742 174.990 -0.031 0.000 2.622 93 C CA -0.886 58.133 59.018 0.003 0.000 1.823 93 C CB 1.044 28.785 27.740 0.001 0.000 2.233 93 C HN 0.899 nan 8.230 nan 0.000 0.404 94 R N -0.602 119.879 120.500 -0.032 0.000 3.173 94 R HA 0.708 5.048 4.340 0.000 0.000 0.225 94 R C -0.064 176.209 176.300 -0.045 0.000 1.587 94 R CA 0.321 56.389 56.100 -0.053 0.000 1.033 94 R CB 0.572 30.849 30.300 -0.038 0.000 1.804 94 R HN 1.687 nan 8.270 nan 0.000 0.526 95 G N -1.052 107.727 108.800 -0.035 0.000 2.705 95 G HA2 0.197 4.157 3.960 0.000 0.000 0.686 95 G HA3 0.197 4.157 3.960 0.000 0.000 0.686 95 G C -0.400 174.441 174.900 -0.098 0.000 1.285 95 G CA -0.527 44.549 45.100 -0.040 0.000 0.800 95 G HN 0.853 nan 8.290 nan 0.000 0.611 96 G N -0.376 108.331 108.800 -0.155 0.000 3.039 96 G HA2 0.990 4.950 3.960 0.000 0.000 0.202 96 G HA3 0.990 4.950 3.960 0.000 0.000 0.202 96 G C 0.162 174.787 174.900 -0.459 0.000 1.151 96 G CA 0.860 45.759 45.100 -0.334 0.000 0.836 96 G HN 1.538 nan 8.290 nan 0.000 0.598 97 R N -2.086 117.972 120.500 -0.737 0.000 4.140 97 R HA 0.092 4.432 4.340 0.000 0.000 0.090 97 R C -0.346 175.631 176.300 -0.539 0.000 0.487 97 R CA 0.206 55.895 56.100 -0.684 0.000 0.481 97 R CB -0.597 29.391 30.300 -0.519 0.000 0.578 97 R HN 0.558 nan 8.270 nan 0.000 0.339 98 M N 2.712 122.100 119.600 -0.353 0.000 2.664 98 M HA 0.421 4.901 4.480 0.000 0.000 0.332 98 M C -1.393 174.778 176.300 -0.214 0.000 1.354 98 M CA -0.264 54.952 55.300 -0.140 0.000 1.399 98 M CB 0.019 32.602 32.600 -0.027 0.000 1.224 98 M HN 0.007 nan 8.290 nan 0.000 0.479 99 F N 2.203 122.174 119.950 0.035 0.000 2.429 99 F HA 0.646 5.173 4.527 0.001 0.000 0.348 99 F C 0.778 176.597 175.800 0.031 0.000 1.109 99 F CA -0.372 57.644 58.000 0.027 0.000 1.232 99 F CB 0.698 39.723 39.000 0.042 0.000 1.157 99 F HN 0.679 nan 8.300 nan 0.000 0.564 100 A N 3.170 126.105 122.820 0.192 0.000 2.386 100 A HA 0.771 5.091 4.320 0.000 0.000 0.308 100 A C -1.956 175.679 177.584 0.085 0.000 1.128 100 A CA -1.140 50.962 52.037 0.107 0.000 0.789 100 A CB 1.106 20.130 19.000 0.041 0.000 1.325 100 A HN 0.580 nan 8.150 nan 0.000 0.437 101 P HA 0.121 nan 4.420 nan 0.000 0.268 101 P C 0.018 177.312 177.300 -0.011 0.000 1.248 101 P CA 0.222 63.322 63.100 0.001 0.000 0.851 101 P CB -0.075 31.585 31.700 -0.067 0.000 1.238 102 T N 3.027 117.574 114.554 -0.012 0.000 2.240 102 T HA -0.082 4.268 4.350 0.000 0.000 0.188 102 T C 0.240 174.869 174.700 -0.118 0.000 1.092 102 T CA 0.947 63.002 62.100 -0.076 0.000 1.595 102 T CB -0.613 68.276 68.868 0.034 0.000 1.014 102 T HN 0.296 nan 8.240 nan 0.000 0.439 103 K N 1.579 121.844 120.400 -0.226 0.000 2.259 103 K HA 0.592 4.912 4.320 0.000 0.000 0.252 103 K C 0.998 177.446 176.600 -0.254 0.000 0.936 103 K CA -1.001 55.164 56.287 -0.205 0.000 0.810 103 K CB 1.104 33.430 32.500 -0.290 0.000 1.143 103 K HN 0.145 nan 8.250 nan 0.000 0.427 104 T N 0.895 115.389 114.554 -0.100 0.000 2.812 104 T HA -0.039 4.311 4.350 0.000 0.000 0.264 104 T C -0.183 174.529 174.700 0.021 0.000 1.042 104 T CA 0.716 62.770 62.100 -0.077 0.000 1.140 104 T CB -0.150 68.724 68.868 0.011 0.000 0.870 104 T HN 0.645 nan 8.240 nan 0.000 0.445 105 W N 3.702 124.969 121.300 -0.055 0.000 2.745 105 W HA 0.404 5.064 4.660 0.000 0.000 0.370 105 W C -0.007 176.461 176.519 -0.085 0.000 1.274 105 W CA -0.839 56.481 57.345 -0.041 0.000 1.502 105 W CB -0.797 28.645 29.460 -0.031 0.000 1.589 105 W HN 0.322 nan 8.180 nan 0.000 0.482 106 R N 1.276 121.677 120.500 -0.164 0.000 2.519 106 R HA 0.109 4.449 4.340 0.000 0.000 0.375 106 R C 0.326 176.486 176.300 -0.233 0.000 0.926 106 R CA -0.727 55.148 56.100 -0.376 0.000 1.166 106 R CB -0.597 29.350 30.300 -0.588 0.000 1.626 106 R HN 0.065 nan 8.270 nan 0.000 0.529 107 K N 1.046 121.429 120.400 -0.029 0.000 3.653 107 K HA -0.192 4.129 4.320 0.000 0.000 0.275 107 K C -1.231 175.386 176.600 0.029 0.000 0.962 107 K CA 0.910 57.220 56.287 0.038 0.000 0.773 107 K CB -1.668 30.849 32.500 0.028 0.000 1.463 107 K HN 0.418 nan 8.250 nan 0.000 0.450 108 W N 1.264 122.560 121.300 -0.007 0.000 2.417 108 W HA 0.026 4.686 4.660 0.000 0.000 0.332 108 W C 1.257 177.778 176.519 0.002 0.000 1.413 108 W CA 0.473 57.815 57.345 -0.005 0.000 1.299 108 W CB 0.199 29.666 29.460 0.011 0.000 1.304 108 W HN 0.453 nan 8.180 nan 0.000 0.565 109 N N 0.036 118.867 118.700 0.218 0.000 3.658 109 N HA 0.553 5.293 4.740 0.000 0.000 0.353 109 N C -1.192 174.381 175.510 0.105 0.000 1.513 109 N CA -0.728 52.404 53.050 0.137 0.000 0.756 109 N CB 0.893 39.426 38.487 0.076 0.000 2.702 109 N HN 0.089 nan 8.380 nan 0.000 0.534 110 V N -1.787 118.161 119.914 0.056 0.000 3.182 110 V HA 0.825 4.945 4.120 0.000 0.000 0.308 110 V C -1.607 174.494 176.094 0.011 0.000 1.240 110 V CA -0.662 61.660 62.300 0.037 0.000 1.063 110 V CB 1.915 33.757 31.823 0.033 0.000 1.076 110 V HN 0.574 nan 8.190 nan 0.000 0.446 111 K N 0.690 121.091 120.400 0.002 0.000 2.426 111 K HA 0.859 5.179 4.320 0.000 0.000 0.254 111 K C -1.625 174.963 176.600 -0.020 0.000 0.936 111 K CA -0.443 55.836 56.287 -0.013 0.000 0.801 111 K CB 1.615 34.107 32.500 -0.013 0.000 1.139 111 K HN 1.231 nan 8.250 nan 0.000 0.424 112 V N 3.817 123.701 119.914 -0.049 0.000 3.087 112 V HA 0.509 4.629 4.120 0.000 0.000 0.306 112 V C -1.375 174.657 176.094 -0.103 0.000 1.187 112 V CA -0.912 61.352 62.300 -0.060 0.000 0.999 112 V CB 2.271 34.056 31.823 -0.062 0.000 1.049 112 V HN 0.975 nan 8.190 nan 0.000 0.431 113 N N 2.820 121.478 118.700 -0.070 0.000 2.495 113 N HA 0.325 5.065 4.740 0.000 0.000 0.280 113 N C 0.637 176.092 175.510 -0.092 0.000 1.168 113 N CA -0.412 52.607 53.050 -0.053 0.000 0.978 113 N CB 1.082 39.570 38.487 0.001 0.000 1.191 113 N HN 0.835 nan 8.380 nan 0.000 0.497 114 H N 1.456 120.536 119.070 0.016 0.000 2.357 114 H HA -0.050 4.506 4.556 0.000 0.000 0.301 114 H C 0.887 176.234 175.328 0.031 0.000 1.082 114 H CA 1.295 57.358 56.048 0.025 0.000 1.342 114 H CB 0.227 30.002 29.762 0.021 0.000 1.389 114 H HN 0.550 nan 8.280 nan 0.000 0.511 115 N N 1.247 120.026 118.700 0.132 0.000 2.142 115 N HA -0.108 4.632 4.740 0.000 0.000 0.186 115 N C 0.605 176.152 175.510 0.062 0.000 1.023 115 N CA 0.845 53.935 53.050 0.066 0.000 0.852 115 N CB -0.228 38.241 38.487 -0.030 0.000 0.998 115 N HN 0.291 nan 8.380 nan 0.000 0.424 116 E N 0.168 120.385 120.200 0.028 0.000 2.261 116 E HA 0.110 4.460 4.350 0.000 0.000 0.308 116 E C 0.522 177.150 176.600 0.046 0.000 1.400 116 E CA 0.065 56.488 56.400 0.037 0.000 1.542 116 E CB 0.561 30.262 29.700 0.001 0.000 1.369 116 E HN 0.183 nan 8.360 nan 0.000 0.493 117 K N 0.092 120.539 120.400 0.078 0.000 2.886 117 K HA 0.109 4.429 4.320 0.000 0.000 0.257 117 K C -0.289 176.360 176.600 0.081 0.000 2.209 117 K CA -0.159 56.163 56.287 0.059 0.000 1.251 117 K CB 0.343 32.859 32.500 0.027 0.000 2.489 117 K HN 0.052 nan 8.250 nan 0.000 0.388 118 R N 1.329 121.889 120.500 0.099 0.000 4.680 118 R HA 0.159 4.499 4.340 0.000 0.000 0.222 118 R C -0.206 176.177 176.300 0.138 0.000 1.803 118 R CA 0.055 56.208 56.100 0.088 0.000 1.560 118 R CB -0.278 30.070 30.300 0.079 0.000 1.412 118 R HN 0.432 nan 8.270 nan 0.000 0.815 119 Y N 0.057 120.349 120.300 -0.014 0.000 2.494 119 Y HA 0.380 4.930 4.550 0.000 0.000 0.271 119 Y C 0.582 176.454 175.900 -0.045 0.000 1.113 119 Y CA -0.001 58.083 58.100 -0.026 0.000 1.240 119 Y CB 0.999 39.447 38.460 -0.019 0.000 1.268 119 Y HN 0.376 nan 8.280 nan 0.000 0.510 120 A N -0.065 122.777 122.820 0.037 0.000 3.079 120 A HA 0.629 4.949 4.320 0.000 0.000 0.315 120 A C 0.110 177.660 177.584 -0.057 0.000 1.334 120 A CA 0.569 52.583 52.037 -0.039 0.000 1.048 120 A CB -0.411 18.587 19.000 -0.003 0.000 1.156 120 A HN 0.343 nan 8.150 nan 0.000 0.523 121 T N -0.616 113.879 114.554 -0.099 0.000 3.739 121 T HA 0.149 4.499 4.350 0.000 0.000 0.306 121 T C 1.209 175.824 174.700 -0.141 0.000 0.912 121 T CA 0.579 62.630 62.100 -0.081 0.000 1.117 121 T CB -0.213 68.637 68.868 -0.030 0.000 1.129 121 T HN 0.781 nan 8.240 nan 0.000 0.514 122 A N 1.543 124.241 122.820 -0.203 0.000 2.797 122 A HA 0.749 5.070 4.320 0.000 0.000 0.287 122 A C 0.349 177.706 177.584 -0.379 0.000 1.369 122 A CA -0.044 51.814 52.037 -0.298 0.000 0.968 122 A CB -0.174 18.647 19.000 -0.299 0.000 1.069 122 A HN 0.270 nan 8.150 nan 0.000 0.571 123 S N -1.359 114.158 115.700 -0.305 0.000 2.582 123 S HA 0.601 5.071 4.470 0.000 0.000 0.287 123 S C -0.146 174.331 174.600 -0.204 0.000 1.146 123 S CA 0.544 58.592 58.200 -0.254 0.000 0.941 123 S CB 0.411 63.489 63.200 -0.203 0.000 1.115 123 S HN 2.213 nan 8.310 nan 0.000 0.458 124 A N 3.622 126.332 122.820 -0.184 0.000 4.502 124 A HA -0.076 4.244 4.320 0.000 0.000 0.238 124 A C -0.056 177.428 177.584 -0.167 0.000 2.372 124 A CA -0.052 51.888 52.037 -0.161 0.000 0.748 124 A CB -2.337 16.572 19.000 -0.152 0.000 0.895 124 A HN 2.192 nan 8.150 nan 0.000 0.301 125 I N -1.240 119.234 120.570 -0.160 0.000 2.662 125 I HA 0.492 4.663 4.170 0.000 0.000 0.285 125 I C 0.700 176.427 176.117 -0.648 0.000 1.161 125 I CA 0.975 62.111 61.300 -0.274 0.000 1.415 125 I CB 0.641 38.548 38.000 -0.156 0.000 1.385 125 I HN 2.429 nan 8.210 nan 0.000 0.552 126 A N 4.675 127.008 122.820 -0.812 0.000 3.568 126 A HA 0.243 4.564 4.320 0.000 0.000 0.179 126 A C 0.688 178.113 177.584 -0.265 0.000 1.298 126 A CA 0.140 51.771 52.037 -0.677 0.000 1.176 126 A CB -1.350 17.405 19.000 -0.408 0.000 0.817 126 A HN 1.488 nan 8.150 nan 0.000 0.393 127 A N 0.748 123.474 122.820 -0.157 0.000 2.650 127 A HA 0.678 4.998 4.320 0.000 0.000 0.320 127 A C 0.416 177.983 177.584 -0.027 0.000 1.466 127 A CA 1.106 53.113 52.037 -0.050 0.000 1.099 127 A CB -0.368 18.608 19.000 -0.040 0.000 1.136 127 A HN 0.934 nan 8.150 nan 0.000 0.532 128 T N 0.866 115.454 114.554 0.057 0.000 3.156 128 T HA 0.379 4.729 4.350 0.000 0.000 0.102 128 T C 0.778 175.568 174.700 0.151 0.000 0.714 128 T CA 0.351 62.531 62.100 0.134 0.000 0.626 128 T CB -0.575 68.519 68.868 0.377 0.000 1.603 128 T HN 1.101 nan 8.240 nan 0.000 0.265 129 A N 1.970 124.980 122.820 0.316 0.000 2.513 129 A HA 0.546 4.866 4.320 0.000 0.000 0.274 129 A C -0.036 177.632 177.584 0.139 0.000 1.115 129 A CA 0.344 52.478 52.037 0.162 0.000 0.792 129 A CB -0.654 18.395 19.000 0.082 0.000 1.053 129 A HN 0.603 nan 8.150 nan 0.000 0.515 130 V N 1.565 121.525 119.914 0.076 0.000 3.189 130 V HA 0.710 4.830 4.120 0.000 0.000 0.302 130 V C 0.347 176.478 176.094 0.060 0.000 1.612 130 V CA 0.391 62.729 62.300 0.062 0.000 1.021 130 V CB 1.348 33.202 31.823 0.051 0.000 1.084 130 V HN 1.383 nan 8.190 nan 0.000 0.478 131 A N 0.070 122.929 122.820 0.065 0.000 1.949 131 A HA 0.295 4.615 4.320 0.000 0.000 0.200 131 A C 2.077 179.720 177.584 0.099 0.000 1.832 131 A CA 1.304 53.392 52.037 0.085 0.000 1.004 131 A CB -0.689 18.357 19.000 0.076 0.000 1.102 131 A HN 1.744 nan 8.150 nan 0.000 0.595 132 S N 0.062 115.809 115.700 0.078 0.000 2.356 132 S HA -0.048 4.423 4.470 0.000 0.000 0.223 132 S C 0.980 175.628 174.600 0.080 0.000 1.032 132 S CA 1.467 59.712 58.200 0.076 0.000 1.005 132 S CB -0.565 62.668 63.200 0.055 0.000 0.867 132 S HN 0.589 nan 8.310 nan 0.000 0.449 133 L N 2.033 123.294 121.223 0.063 0.000 2.583 133 L HA 0.494 4.834 4.340 0.000 0.000 0.239 133 L C 0.112 177.013 176.870 0.051 0.000 1.347 133 L CA -0.131 54.744 54.840 0.058 0.000 1.246 133 L CB 0.089 42.176 42.059 0.047 0.000 1.496 133 L HN 0.228 nan 8.230 nan 0.000 0.413 134 V N 0.677 120.637 119.914 0.076 0.000 3.889 134 V HA 0.138 4.258 4.120 0.000 0.000 0.184 134 V C 0.424 176.630 176.094 0.187 0.000 1.311 134 V CA 0.131 62.442 62.300 0.019 0.000 1.277 134 V CB 0.279 32.104 31.823 0.005 0.000 1.364 134 V HN 0.383 nan 8.190 nan 0.000 0.567 135 L N -0.133 121.323 121.223 0.389 0.000 2.315 135 L HA 0.907 5.247 4.340 0.000 0.000 0.278 135 L C -0.150 176.805 176.870 0.141 0.000 1.088 135 L CA 0.366 55.421 54.840 0.358 0.000 0.899 135 L CB 0.512 42.637 42.059 0.111 0.000 1.277 135 L HN 0.246 nan 8.230 nan 0.000 0.431 136 A N 3.996 126.877 122.820 0.102 0.000 1.508 136 A HA 0.277 4.597 4.320 0.000 0.000 0.143 136 A C 0.036 177.626 177.584 0.010 0.000 1.532 136 A CA -0.410 51.656 52.037 0.048 0.000 2.572 136 A CB 0.291 19.323 19.000 0.054 0.000 2.693 136 A HN 0.668 nan 8.150 nan 0.000 1.315 137 R N 1.814 122.298 120.500 -0.026 0.000 2.449 137 R HA 0.417 4.757 4.340 0.000 0.000 0.296 137 R C 0.729 176.981 176.300 -0.079 0.000 1.047 137 R CA 0.585 56.582 56.100 -0.171 0.000 1.018 137 R CB -0.992 28.962 30.300 -0.575 0.000 0.962 137 R HN 1.784 nan 8.270 nan 0.000 0.428 138 G N 2.792 111.545 108.800 -0.079 0.000 2.493 138 G HA2 -0.362 3.598 3.960 0.000 0.000 0.602 138 G HA3 -0.362 3.598 3.960 0.000 0.000 0.602 138 G C -0.132 174.812 174.900 0.074 0.000 1.372 138 G CA 1.053 46.135 45.100 -0.030 0.000 0.906 138 G HN 1.691 nan 8.290 nan 0.000 0.517 139 H N -0.969 118.065 119.070 -0.060 0.000 4.280 139 H HA -0.110 4.446 4.556 0.000 0.000 0.273 139 H C -0.157 175.124 175.328 -0.079 0.000 0.628 139 H CA 1.369 57.380 56.048 -0.062 0.000 0.758 139 H CB -1.023 28.739 29.762 0.001 0.000 1.166 139 H HN 1.517 nan 8.280 nan 0.000 0.310 140 R N 3.396 123.529 120.500 -0.612 0.000 2.476 140 R HA 0.732 5.072 4.340 0.000 0.000 0.305 140 R C -0.674 175.322 176.300 -0.505 0.000 0.965 140 R CA -0.468 55.258 56.100 -0.623 0.000 0.867 140 R CB 2.430 32.535 30.300 -0.325 0.000 1.176 140 R HN 0.588 nan 8.270 nan 0.000 0.447 141 V N -0.175 119.475 119.914 -0.439 0.000 2.841 141 V HA 0.339 4.459 4.120 0.000 0.000 0.310 141 V C 0.984 177.022 176.094 -0.094 0.000 1.090 141 V CA -0.822 61.358 62.300 -0.201 0.000 0.930 141 V CB 2.077 33.850 31.823 -0.083 0.000 1.014 141 V HN 0.998 nan 8.190 nan 0.000 0.425 142 E N 2.229 122.402 120.200 -0.046 0.000 2.106 142 E HA -0.143 4.207 4.350 0.000 0.000 0.192 142 E C 1.051 177.663 176.600 0.019 0.000 0.984 142 E CA 0.783 57.176 56.400 -0.010 0.000 0.806 142 E CB 0.079 29.787 29.700 0.012 0.000 0.750 142 E HN 0.733 nan 8.360 nan 0.000 0.458 143 K N 1.829 122.253 120.400 0.040 0.000 2.315 143 K HA -0.031 4.289 4.320 0.000 0.000 0.281 143 K C 0.968 177.627 176.600 0.097 0.000 1.086 143 K CA -0.207 56.123 56.287 0.072 0.000 1.042 143 K CB 0.307 32.867 32.500 0.099 0.000 0.949 143 K HN 0.223 nan 8.250 nan 0.000 0.450 144 I N 5.338 125.952 120.570 0.073 0.000 2.394 144 I HA -0.019 4.152 4.170 0.000 0.000 0.251 144 I C -1.356 174.812 176.117 0.086 0.000 1.136 144 I CA 0.197 61.542 61.300 0.075 0.000 1.425 144 I CB -1.102 36.929 38.000 0.052 0.000 1.079 144 I HN 0.561 nan 8.210 nan 0.000 0.425 145 P HA 0.030 nan 4.420 nan 0.000 0.282 145 P C -0.304 177.058 177.300 0.102 0.000 1.286 145 P CA -0.345 62.806 63.100 0.085 0.000 0.777 145 P CB 0.112 31.862 31.700 0.082 0.000 1.184 146 E N 0.054 120.307 120.200 0.088 0.000 2.900 146 E HA -0.110 4.240 4.350 0.000 0.000 0.259 146 E C 0.191 176.852 176.600 0.101 0.000 0.918 146 E CA 0.590 57.036 56.400 0.077 0.000 0.960 146 E CB -0.202 29.531 29.700 0.056 0.000 0.908 146 E HN 0.268 nan 8.360 nan 0.000 0.511 147 I N 1.234 121.850 120.570 0.078 0.000 3.654 147 I HA 0.192 4.362 4.170 0.000 0.000 0.337 147 I C -1.965 174.108 176.117 -0.073 0.000 1.568 147 I CA -1.688 59.656 61.300 0.073 0.000 1.115 147 I CB 0.273 38.362 38.000 0.149 0.000 1.300 147 I HN 0.275 nan 8.210 nan 0.000 0.471 148 P HA -0.110 nan 4.420 nan 0.000 0.217 148 P C 0.904 178.175 177.300 -0.048 0.000 1.150 148 P CA 0.677 63.741 63.100 -0.061 0.000 0.832 148 P CB 0.239 31.865 31.700 -0.124 0.000 0.787 149 L N -0.756 120.454 121.223 -0.022 0.000 3.634 149 L HA -0.121 4.219 4.340 0.000 0.000 0.647 149 L C 0.018 176.958 176.870 0.117 0.000 1.199 149 L CA -0.100 54.768 54.840 0.046 0.000 1.027 149 L CB -1.939 40.086 42.059 -0.056 0.000 1.511 149 L HN 0.003 nan 8.230 nan 0.000 0.855 150 V N 1.216 121.218 119.914 0.147 0.000 3.264 150 V HA 0.840 4.961 4.120 0.000 0.000 0.304 150 V C 0.829 177.018 176.094 0.158 0.000 1.086 150 V CA 0.335 62.715 62.300 0.133 0.000 1.090 150 V CB 1.574 33.443 31.823 0.076 0.000 1.112 150 V HN 0.453 nan 8.190 nan 0.000 0.472 151 V N 0.521 120.496 119.914 0.102 0.000 3.703 151 V HA 0.625 4.745 4.120 0.000 0.000 0.306 151 V C 0.213 176.335 176.094 0.045 0.000 1.407 151 V CA -0.303 62.058 62.300 0.101 0.000 0.974 151 V CB 1.548 33.423 31.823 0.085 0.000 1.188 151 V HN 1.058 nan 8.190 nan 0.000 0.477 152 S N -0.639 115.079 115.700 0.030 0.000 2.798 152 S HA 0.353 4.823 4.470 0.000 0.000 0.312 152 S C 0.980 175.569 174.600 -0.019 0.000 1.122 152 S CA 0.410 58.611 58.200 0.001 0.000 0.949 152 S CB 1.556 64.766 63.200 0.016 0.000 1.235 152 S HN 0.860 nan 8.310 nan 0.000 0.552 153 T N 0.885 115.424 114.554 -0.025 0.000 2.821 153 T HA -0.086 4.264 4.350 0.000 0.000 0.267 153 T C 0.592 175.285 174.700 -0.011 0.000 1.046 153 T CA 1.329 63.413 62.100 -0.026 0.000 1.139 153 T CB -0.510 68.350 68.868 -0.014 0.000 0.871 153 T HN 0.569 nan 8.240 nan 0.000 0.454 154 D N 0.141 120.539 120.400 -0.003 0.000 2.354 154 D HA 0.083 4.723 4.640 0.000 0.000 0.238 154 D C 1.293 177.592 176.300 -0.001 0.000 1.250 154 D CA 0.298 54.297 54.000 -0.001 0.000 0.911 154 D CB 0.403 41.206 40.800 0.004 0.000 1.163 154 D HN 0.133 nan 8.370 nan 0.000 0.456 155 L N 0.281 121.500 121.223 -0.007 0.000 3.014 155 L HA -0.222 4.118 4.340 0.000 0.000 0.435 155 L C 1.156 178.008 176.870 -0.030 0.000 0.715 155 L CA 2.072 56.903 54.840 -0.016 0.000 2.878 155 L CB -1.610 40.450 42.059 0.002 0.000 0.884 155 L HN 0.796 nan 8.230 nan 0.000 0.685 156 E N 0.492 120.680 120.200 -0.020 0.000 2.072 156 E HA -0.164 4.186 4.350 0.000 0.000 0.191 156 E C 1.669 178.254 176.600 -0.025 0.000 0.985 156 E CA 1.859 58.246 56.400 -0.022 0.000 0.801 156 E CB 0.006 29.699 29.700 -0.011 0.000 0.750 156 E HN 0.614 nan 8.360 nan 0.000 0.452 157 S N 0.002 115.690 115.700 -0.020 0.000 2.428 157 S HA 0.015 4.486 4.470 0.000 0.000 0.230 157 S C 1.216 175.800 174.600 -0.025 0.000 1.014 157 S CA -0.144 58.045 58.200 -0.018 0.000 0.957 157 S CB -0.382 62.812 63.200 -0.011 0.000 0.784 157 S HN 0.255 nan 8.310 nan 0.000 0.499 158 I N 3.280 123.829 120.570 -0.034 0.000 2.752 158 I HA -0.073 4.097 4.170 0.000 0.000 0.286 158 I C 1.729 177.819 176.117 -0.045 0.000 1.180 158 I CA 0.025 61.301 61.300 -0.039 0.000 1.404 158 I CB 0.730 38.700 38.000 -0.050 0.000 1.389 158 I HN 0.517 nan 8.210 nan 0.000 0.549 159 Q N 6.592 126.372 119.800 -0.035 0.000 2.049 159 Q HA -0.094 4.247 4.340 0.000 0.000 0.198 159 Q C -0.114 175.864 176.000 -0.037 0.000 0.971 159 Q CA 0.757 56.540 55.803 -0.032 0.000 0.833 159 Q CB 0.002 28.727 28.738 -0.022 0.000 0.896 159 Q HN 0.595 nan 8.270 nan 0.000 0.434 160 K N 1.197 121.575 120.400 -0.036 0.000 2.316 160 K HA 0.376 4.696 4.320 0.000 0.000 0.251 160 K C -0.745 175.829 176.600 -0.043 0.000 0.934 160 K CA -0.564 55.702 56.287 -0.035 0.000 0.802 160 K CB 1.566 34.051 32.500 -0.025 0.000 1.171 160 K HN 0.109 nan 8.250 nan 0.000 0.426 161 T N -0.629 113.897 114.554 -0.045 0.000 2.897 161 T HA 0.505 4.855 4.350 0.000 0.000 0.294 161 T C 0.429 175.111 174.700 -0.029 0.000 1.004 161 T CA -0.180 61.892 62.100 -0.048 0.000 1.106 161 T CB 1.026 69.867 68.868 -0.046 0.000 0.949 161 T HN 0.869 nan 8.240 nan 0.000 0.520 162 K N 0.882 121.268 120.400 -0.023 0.000 1.954 162 K HA -0.112 4.208 4.320 0.000 0.000 0.427 162 K C 1.232 177.822 176.600 -0.016 0.000 0.581 162 K CA 0.819 57.098 56.287 -0.014 0.000 1.905 162 K CB -1.399 31.092 32.500 -0.014 0.000 0.736 162 K HN 0.437 nan 8.250 nan 0.000 0.339 163 E N 0.915 121.101 120.200 -0.022 0.000 2.208 163 E HA 0.189 4.539 4.350 0.000 0.000 0.193 163 E C 1.747 178.331 176.600 -0.026 0.000 0.988 163 E CA 1.291 57.677 56.400 -0.023 0.000 0.828 163 E CB -0.195 29.491 29.700 -0.024 0.000 0.763 163 E HN 0.470 nan 8.360 nan 0.000 0.478 164 A N 0.750 123.546 122.820 -0.039 0.000 1.929 164 A HA -0.096 4.224 4.320 0.000 0.000 0.216 164 A C 2.515 180.097 177.584 -0.003 0.000 1.176 164 A CA 1.144 53.154 52.037 -0.045 0.000 0.628 164 A CB -0.541 18.398 19.000 -0.102 0.000 0.816 164 A HN 0.136 nan 8.150 nan 0.000 0.444 165 V N 0.022 119.937 119.914 0.002 0.000 2.407 165 V HA -0.265 3.855 4.120 0.000 0.000 0.248 165 V C 3.026 179.120 176.094 -0.000 0.000 1.055 165 V CA 1.932 64.243 62.300 0.019 0.000 1.049 165 V CB -1.239 30.592 31.823 0.013 0.000 0.662 165 V HN 0.606 nan 8.190 nan 0.000 0.455 166 A N -0.053 122.759 122.820 -0.013 0.000 1.898 166 A HA 0.139 4.459 4.320 0.000 0.000 0.216 166 A C 1.723 179.293 177.584 -0.023 0.000 1.181 166 A CA 1.394 53.416 52.037 -0.025 0.000 0.620 166 A CB -0.448 18.539 19.000 -0.021 0.000 0.819 166 A HN 0.652 nan 8.150 nan 0.000 0.442 167 A N -0.359 122.458 122.820 -0.005 0.000 2.910 167 A HA 0.546 4.866 4.320 0.000 0.000 0.316 167 A C 0.394 177.999 177.584 0.035 0.000 1.493 167 A CA 0.075 52.116 52.037 0.006 0.000 1.150 167 A CB -0.509 18.501 19.000 0.016 0.000 1.159 167 A HN 1.092 nan 8.150 nan 0.000 0.526 168 L N 0.302 121.542 121.223 0.027 0.000 1.645 168 L HA 0.218 4.558 4.340 0.000 0.000 0.177 168 L C 1.536 178.422 176.870 0.026 0.000 1.266 168 L CA 0.633 55.519 54.840 0.076 0.000 1.244 168 L CB -0.623 41.519 42.059 0.138 0.000 2.568 168 L HN 0.314 nan 8.230 nan 0.000 0.502 169 K N 2.397 122.738 120.400 -0.099 0.000 2.057 169 K HA 0.217 4.537 4.320 0.000 0.000 0.207 169 K C 1.022 177.502 176.600 -0.200 0.000 1.049 169 K CA 1.472 57.541 56.287 -0.363 0.000 0.931 169 K CB -0.440 31.841 32.500 -0.365 0.000 0.714 169 K HN 0.346 nan 8.250 nan 0.000 0.440 170 A N 1.597 124.353 122.820 -0.107 0.000 2.798 170 A HA 0.444 4.764 4.320 0.000 0.000 0.316 170 A C 0.486 178.031 177.584 -0.065 0.000 1.506 170 A CA -0.166 51.827 52.037 -0.074 0.000 1.162 170 A CB -0.062 18.910 19.000 -0.047 0.000 1.138 170 A HN 0.558 nan 8.150 nan 0.000 0.532 171 V N -1.696 118.173 119.914 -0.074 0.000 3.292 171 V HA 0.375 4.495 4.120 0.000 0.000 0.243 171 V C 1.169 177.232 176.094 -0.052 0.000 1.770 171 V CA 0.587 62.822 62.300 -0.107 0.000 0.928 171 V CB -1.224 30.559 31.823 -0.066 0.000 0.948 171 V HN 2.198 nan 8.190 nan 0.000 0.397 172 G N 1.393 110.186 108.800 -0.012 0.000 2.308 172 G HA2 0.101 4.062 3.960 0.000 0.000 0.221 172 G HA3 0.101 4.062 3.960 0.000 0.000 0.221 172 G C 0.720 175.686 174.900 0.111 0.000 1.032 172 G CA 0.285 45.413 45.100 0.047 0.000 0.623 172 G HN 2.241 nan 8.290 nan 0.000 0.506 173 A N 0.859 123.667 122.820 -0.020 0.000 2.451 173 A HA 0.699 5.019 4.320 0.000 0.000 0.266 173 A C 0.593 178.167 177.584 -0.017 0.000 1.119 173 A CA 1.619 53.536 52.037 -0.199 0.000 0.786 173 A CB -0.259 18.378 19.000 -0.606 0.000 1.061 173 A HN 2.270 nan 8.150 nan 0.000 0.503 174 H N -0.847 118.118 119.070 -0.175 0.000 1.816 174 H HA -0.074 4.482 4.556 0.000 0.000 0.117 174 H C 1.064 176.340 175.328 -0.088 0.000 0.980 174 H CA 0.873 56.864 56.048 -0.094 0.000 0.428 174 H CB -0.813 28.914 29.762 -0.059 0.000 0.338 174 H HN 0.507 nan 8.280 nan 0.000 0.225 175 S N 0.008 114.930 115.700 -1.297 0.000 2.428 175 S HA -0.135 4.335 4.470 0.000 0.000 0.230 175 S C 1.781 176.103 174.600 -0.464 0.000 1.014 175 S CA 1.618 59.254 58.200 -0.941 0.000 0.957 175 S CB -0.300 62.590 63.200 -0.515 0.000 0.784 175 S HN 0.499 nan 8.310 nan 0.000 0.499 176 D N 1.891 122.064 120.400 -0.378 0.000 2.104 176 D HA -0.124 4.517 4.640 0.000 0.000 0.194 176 D C 2.090 178.287 176.300 -0.172 0.000 0.994 176 D CA 1.640 55.495 54.000 -0.241 0.000 0.830 176 D CB -0.328 40.340 40.800 -0.221 0.000 0.959 176 D HN 0.483 nan 8.370 nan 0.000 0.452 177 L N -0.141 120.989 121.223 -0.156 0.000 2.201 177 L HA -0.018 4.322 4.340 0.000 0.000 0.212 177 L C 2.543 179.362 176.870 -0.086 0.000 1.105 177 L CA 1.125 55.920 54.840 -0.075 0.000 0.775 177 L CB -1.922 40.132 42.059 -0.008 0.000 0.913 177 L HN 0.173 nan 8.230 nan 0.000 0.440 178 L N 0.587 121.722 121.223 -0.148 0.000 2.046 178 L HA -0.111 4.229 4.340 0.000 0.000 0.208 178 L C 1.692 178.503 176.870 -0.097 0.000 1.077 178 L CA 1.241 56.013 54.840 -0.113 0.000 0.747 178 L CB 0.011 41.982 42.059 -0.147 0.000 0.896 178 L HN 0.313 nan 8.230 nan 0.000 0.432 179 K N 0.573 120.899 120.400 -0.123 0.000 2.229 179 K HA 0.326 4.647 4.320 0.000 0.000 0.247 179 K C -1.144 175.414 176.600 -0.070 0.000 1.117 179 K CA -0.299 55.931 56.287 -0.095 0.000 1.036 179 K CB 0.328 32.760 32.500 -0.114 0.000 1.654 179 K HN 0.046 nan 8.250 nan 0.000 0.405 180 V N 2.988 122.874 119.914 -0.048 0.000 3.145 180 V HA 0.173 4.293 4.120 0.000 0.000 0.311 180 V C 1.239 177.320 176.094 -0.021 0.000 1.238 180 V CA -0.944 61.340 62.300 -0.027 0.000 1.066 180 V CB 1.511 33.325 31.823 -0.016 0.000 1.144 180 V HN 0.581 nan 8.190 nan 0.000 0.465 181 L N 0.654 121.871 121.223 -0.010 0.000 2.131 181 L HA -0.046 4.295 4.340 0.000 0.000 0.210 181 L C 1.809 178.670 176.870 -0.016 0.000 1.092 181 L CA 1.679 56.513 54.840 -0.010 0.000 0.759 181 L CB -0.130 41.927 42.059 -0.003 0.000 0.903 181 L HN 0.884 nan 8.230 nan 0.000 0.435 182 K N 0.945 121.336 120.400 -0.014 0.000 3.209 182 K HA -0.193 4.127 4.320 0.000 0.000 0.289 182 K C -0.379 176.211 176.600 -0.018 0.000 1.191 182 K CA 0.908 57.185 56.287 -0.016 0.000 0.851 182 K CB -1.630 30.857 32.500 -0.022 0.000 1.242 182 K HN 0.741 nan 8.250 nan 0.000 0.480 183 S N -1.951 113.739 115.700 -0.018 0.000 2.688 183 S HA 0.477 4.947 4.470 0.000 0.000 0.269 183 S C -1.251 173.332 174.600 -0.027 0.000 1.060 183 S CA -1.183 57.002 58.200 -0.026 0.000 0.844 183 S CB 1.212 64.394 63.200 -0.029 0.000 1.095 183 S HN 0.139 nan 8.310 nan 0.000 0.466 184 K N 0.876 121.250 120.400 -0.043 0.000 2.183 184 K HA 0.579 4.899 4.320 0.000 0.000 0.274 184 K C -0.823 175.744 176.600 -0.056 0.000 1.009 184 K CA -0.882 55.376 56.287 -0.049 0.000 0.888 184 K CB 0.935 33.386 32.500 -0.082 0.000 1.078 184 K HN 0.312 nan 8.250 nan 0.000 0.459 185 K N 3.434 123.815 120.400 -0.032 0.000 2.221 185 K HA 0.330 4.650 4.320 0.000 0.000 0.258 185 K C -0.052 176.540 176.600 -0.014 0.000 0.944 185 K CA -0.708 55.564 56.287 -0.026 0.000 0.823 185 K CB 1.309 33.804 32.500 -0.008 0.000 1.113 185 K HN 0.608 nan 8.250 nan 0.000 0.431 186 L N 0.104 121.314 121.223 -0.022 0.000 2.426 186 L HA 0.495 4.835 4.340 0.000 0.000 0.271 186 L C 0.146 177.049 176.870 0.055 0.000 1.169 186 L CA -0.700 54.154 54.840 0.023 0.000 0.836 186 L CB 0.409 42.480 42.059 0.019 0.000 1.112 186 L HN 0.345 nan 8.230 nan 0.000 0.465 187 R N 2.963 123.520 120.500 0.096 0.000 2.294 187 R HA 0.664 5.004 4.340 0.000 0.000 0.319 187 R C -0.413 175.925 176.300 0.064 0.000 0.984 187 R CA 0.156 56.295 56.100 0.066 0.000 0.861 187 R CB 1.297 31.632 30.300 0.058 0.000 1.104 187 R HN 0.932 nan 8.270 nan 0.000 0.451 188 A N 2.585 125.430 122.820 0.043 0.000 2.313 188 A HA 0.693 5.013 4.320 0.000 0.000 0.261 188 A C 0.431 178.033 177.584 0.030 0.000 1.090 188 A CA 0.448 52.509 52.037 0.041 0.000 0.807 188 A CB -0.151 18.868 19.000 0.031 0.000 1.055 188 A HN 1.166 nan 8.150 nan 0.000 0.492 189 G N -0.222 108.597 108.800 0.032 0.000 2.610 189 G HA2 0.083 4.043 3.960 0.000 0.000 0.304 189 G HA3 0.083 4.043 3.960 0.000 0.000 0.304 189 G C -0.228 174.673 174.900 0.001 0.000 1.309 189 G CA 0.080 45.190 45.100 0.017 0.000 0.906 189 G HN 1.054 nan 8.290 nan 0.000 0.521 190 K N 0.401 120.776 120.400 -0.043 0.000 2.230 190 K HA 0.523 4.844 4.320 0.000 0.000 0.253 190 K C 1.640 178.134 176.600 -0.176 0.000 1.008 190 K CA 1.939 58.136 56.287 -0.149 0.000 0.910 190 K CB 0.276 32.662 32.500 -0.189 0.000 0.994 190 K HN 2.417 nan 8.250 nan 0.000 0.495 191 G N 1.494 110.109 108.800 -0.308 0.000 2.258 191 G HA2 -0.346 3.614 3.960 0.000 0.000 0.233 191 G HA3 -0.346 3.614 3.960 0.000 0.000 0.233 191 G C 0.821 175.602 174.900 -0.198 0.000 1.006 191 G CA 0.791 45.747 45.100 -0.240 0.000 0.620 191 G HN 0.625 nan 8.290 nan 0.000 0.511 192 K N 0.624 120.951 120.400 -0.122 0.000 2.057 192 K HA 0.080 4.400 4.320 0.000 0.000 0.206 192 K C 1.091 177.670 176.600 -0.035 0.000 1.050 192 K CA 1.681 57.959 56.287 -0.015 0.000 0.935 192 K CB -0.546 32.011 32.500 0.096 0.000 0.715 192 K HN 1.089 nan 8.250 nan 0.000 0.439 193 Y N 0.797 121.043 120.300 -0.089 0.000 2.356 193 Y HA 0.619 5.169 4.550 0.000 0.000 0.334 193 Y C -0.077 175.744 175.900 -0.131 0.000 0.958 193 Y CA -1.147 56.886 58.100 -0.111 0.000 1.196 193 Y CB 1.021 39.432 38.460 -0.081 0.000 1.137 193 Y HN 0.411 nan 8.280 nan 0.000 0.485 194 R N 1.438 121.827 120.500 -0.186 0.000 4.166 194 R HA -0.019 4.321 4.340 0.000 0.000 0.221 194 R C -1.783 174.371 176.300 -0.243 0.000 0.779 194 R CA -0.982 54.976 56.100 -0.236 0.000 0.665 194 R CB -0.780 29.317 30.300 -0.338 0.000 1.722 194 R HN 0.572 nan 8.270 nan 0.000 0.401 195 N N 2.022 120.579 118.700 -0.240 0.000 2.440 195 N HA 0.045 4.785 4.740 0.000 0.000 0.265 195 N C -0.542 174.791 175.510 -0.295 0.000 1.239 195 N CA -0.147 52.756 53.050 -0.244 0.000 0.909 195 N CB 0.495 38.868 38.487 -0.189 0.000 1.066 195 N HN 0.281 nan 8.380 nan 0.000 0.474 196 R N 4.003 124.231 120.500 -0.454 0.000 2.242 196 R HA 0.101 4.441 4.340 0.000 0.000 0.334 196 R C 0.846 176.911 176.300 -0.391 0.000 1.071 196 R CA -0.406 55.358 56.100 -0.560 0.000 0.922 196 R CB 0.449 30.038 30.300 -1.186 0.000 1.023 196 R HN 0.670 nan 8.270 nan 0.000 0.458 197 R N 3.843 124.275 120.500 -0.114 0.000 2.073 197 R HA -0.119 4.222 4.340 0.000 0.000 0.234 197 R C 0.622 177.130 176.300 0.348 0.000 1.134 197 R CA 0.838 56.974 56.100 0.061 0.000 0.952 197 R CB -1.186 29.138 30.300 0.039 0.000 0.850 197 R HN 0.808 nan 8.270 nan 0.000 0.433 198 W N 1.182 122.468 121.300 -0.023 0.000 1.184 198 W HA -0.335 4.326 4.660 0.000 0.000 0.244 198 W C 1.050 177.563 176.519 -0.009 0.000 0.777 198 W CA 1.097 58.435 57.345 -0.012 0.000 0.898 198 W CB -2.073 27.384 29.460 -0.006 0.000 0.896 198 W HN 0.059 nan 8.180 nan 0.000 0.587 199 T N 1.336 115.824 114.554 -0.109 0.000 2.803 199 T HA -0.248 4.102 4.350 0.000 0.000 0.269 199 T C 1.117 175.751 174.700 -0.110 0.000 1.052 199 T CA 1.858 63.794 62.100 -0.273 0.000 1.136 199 T CB -0.475 68.051 68.868 -0.569 0.000 0.864 199 T HN 0.437 nan 8.240 nan 0.000 0.467 200 Q N 2.447 122.302 119.800 0.091 0.000 2.371 200 Q HA 0.026 4.366 4.340 0.000 0.000 0.254 200 Q C -0.575 175.523 176.000 0.164 0.000 1.264 200 Q CA 0.759 56.696 55.803 0.223 0.000 0.904 200 Q CB -0.109 28.915 28.738 0.477 0.000 1.507 200 Q HN 0.218 nan 8.270 nan 0.000 0.495 201 R N 2.534 123.078 120.500 0.074 0.000 2.709 201 R HA 0.495 4.835 4.340 0.000 0.000 0.270 201 R C -0.904 175.415 176.300 0.031 0.000 1.038 201 R CA -0.605 55.530 56.100 0.058 0.000 0.872 201 R CB 1.198 31.531 30.300 0.055 0.000 1.259 201 R HN 0.801 nan 8.270 nan 0.000 0.473 202 R N -0.557 119.961 120.500 0.030 0.000 2.774 202 R HA 0.444 4.784 4.340 0.000 0.000 0.279 202 R C -0.608 175.707 176.300 0.023 0.000 1.022 202 R CA -0.436 55.676 56.100 0.020 0.000 0.855 202 R CB 0.219 30.529 30.300 0.018 0.000 1.279 202 R HN 0.595 nan 8.270 nan 0.000 0.485 203 G N 0.866 109.675 108.800 0.015 0.000 2.537 203 G HA2 0.578 4.538 3.960 0.000 0.000 0.273 203 G HA3 0.578 4.538 3.960 0.000 0.000 0.273 203 G C -2.315 172.598 174.900 0.022 0.000 1.189 203 G CA -1.080 44.029 45.100 0.017 0.000 0.881 203 G HN 0.462 nan 8.290 nan 0.000 0.535 204 P HA 0.422 nan 4.420 nan 0.000 0.276 204 P C -0.364 176.949 177.300 0.021 0.000 1.252 204 P CA -0.450 62.668 63.100 0.031 0.000 0.802 204 P CB 2.064 33.791 31.700 0.044 0.000 1.035 205 L N 0.791 122.025 121.223 0.017 0.000 3.146 205 L HA 0.316 4.656 4.340 0.000 0.000 0.229 205 L C 1.615 178.486 176.870 0.002 0.000 2.007 205 L CA -0.028 54.818 54.840 0.009 0.000 2.100 205 L CB -0.252 41.813 42.059 0.010 0.000 2.137 205 L HN 0.020 nan 8.230 nan 0.000 0.564 206 V N -0.314 119.572 119.914 -0.047 0.000 2.343 206 V HA -0.001 4.120 4.120 0.000 0.000 0.247 206 V C 0.715 176.643 176.094 -0.278 0.000 1.051 206 V CA 1.189 63.428 62.300 -0.103 0.000 1.036 206 V CB -0.408 31.221 31.823 -0.322 0.000 0.654 206 V HN 0.530 nan 8.190 nan 0.000 0.451 207 V N -0.495 119.203 119.914 -0.360 0.000 3.511 207 V HA -0.252 3.868 4.120 0.000 0.000 0.502 207 V C -1.341 174.370 176.094 -0.639 0.000 0.682 207 V CA 0.061 62.146 62.300 -0.359 0.000 2.051 207 V CB -0.448 31.205 31.823 -0.282 0.000 2.482 207 V HN 0.529 nan 8.190 nan 0.000 0.508 208 Y N 4.799 125.000 120.300 -0.166 0.000 2.361 208 Y HA 0.768 5.318 4.550 0.000 0.000 0.337 208 Y C 0.337 176.068 175.900 -0.282 0.000 0.965 208 Y CA 0.140 58.125 58.100 -0.192 0.000 1.091 208 Y CB 2.166 40.567 38.460 -0.098 0.000 1.182 208 Y HN 1.043 nan 8.280 nan 0.000 0.450 209 A N 2.704 125.340 122.820 -0.307 0.000 2.330 209 A HA 0.822 5.142 4.320 0.000 0.000 0.327 209 A C -0.640 176.880 177.584 -0.108 0.000 1.155 209 A CA -0.437 51.368 52.037 -0.386 0.000 0.803 209 A CB 1.516 19.851 19.000 -1.108 0.000 1.208 209 A HN 0.732 nan 8.150 nan 0.000 0.477 210 E N 0.370 120.559 120.200 -0.019 0.000 2.433 210 E HA 0.422 4.772 4.350 0.000 0.000 0.264 210 E C -0.424 176.211 176.600 0.059 0.000 0.960 210 E CA -0.411 56.006 56.400 0.028 0.000 0.866 210 E CB 1.248 30.954 29.700 0.011 0.000 1.615 210 E HN 0.559 nan 8.360 nan 0.000 0.442 211 D N -0.884 119.543 120.400 0.046 0.000 2.197 211 D HA 0.067 4.707 4.640 0.000 0.000 0.290 211 D C 1.052 177.380 176.300 0.047 0.000 1.145 211 D CA 0.147 54.180 54.000 0.056 0.000 1.061 211 D CB 0.036 40.861 40.800 0.041 0.000 1.151 211 D HN 0.381 nan 8.370 nan 0.000 0.504 212 N N -0.623 118.101 118.700 0.040 0.000 2.094 212 N HA -0.070 4.670 4.740 0.000 0.000 0.191 212 N C 0.588 176.114 175.510 0.027 0.000 1.023 212 N CA 1.334 54.405 53.050 0.035 0.000 0.857 212 N CB -0.711 37.794 38.487 0.030 0.000 1.013 212 N HN 0.339 nan 8.380 nan 0.000 0.426 213 G N 0.123 108.935 108.800 0.019 0.000 2.562 213 G HA2 0.455 4.416 3.960 0.000 0.000 0.275 213 G HA3 0.455 4.416 3.960 0.000 0.000 0.275 213 G C 0.085 174.991 174.900 0.009 0.000 1.196 213 G CA -0.372 44.735 45.100 0.011 0.000 0.908 213 G HN 0.270 nan 8.290 nan 0.000 0.524 214 I N -0.647 119.925 120.570 0.003 0.000 2.441 214 I HA 0.517 4.687 4.170 0.000 0.000 0.295 214 I C -0.061 176.046 176.117 -0.017 0.000 0.994 214 I CA -1.378 59.922 61.300 -0.000 0.000 1.144 214 I CB 1.053 39.056 38.000 0.006 0.000 1.314 214 I HN 0.274 nan 8.210 nan 0.000 0.445 215 V N 7.271 127.164 119.914 -0.034 0.000 2.479 215 V HA 0.114 4.234 4.120 0.000 0.000 0.281 215 V C 1.472 177.520 176.094 -0.077 0.000 1.031 215 V CA 0.092 62.347 62.300 -0.075 0.000 1.038 215 V CB 0.381 32.115 31.823 -0.148 0.000 0.981 215 V HN 0.791 nan 8.190 nan 0.000 0.478 216 K N 5.479 125.843 120.400 -0.060 0.000 2.025 216 K HA 0.084 4.404 4.320 0.000 0.000 0.207 216 K C 1.113 177.671 176.600 -0.071 0.000 1.049 216 K CA 1.493 57.751 56.287 -0.049 0.000 0.933 216 K CB -0.374 32.106 32.500 -0.034 0.000 0.714 216 K HN 0.779 nan 8.250 nan 0.000 0.438 217 A N 2.036 124.801 122.820 -0.091 0.000 2.923 217 A HA 0.371 4.691 4.320 0.000 0.000 0.306 217 A C 0.530 178.004 177.584 -0.183 0.000 1.542 217 A CA 0.021 51.996 52.037 -0.104 0.000 1.225 217 A CB -0.200 18.749 19.000 -0.085 0.000 1.147 217 A HN 0.199 nan 8.150 nan 0.000 0.542 218 L N -0.009 121.095 121.223 -0.200 0.000 1.998 218 L HA 0.037 4.378 4.340 0.000 0.000 0.230 218 L C 1.994 178.791 176.870 -0.122 0.000 1.211 218 L CA 0.369 55.009 54.840 -0.334 0.000 1.390 218 L CB -0.966 40.563 42.059 -0.883 0.000 2.641 218 L HN 0.629 nan 8.230 nan 0.000 0.506 219 R N 2.560 123.021 120.500 -0.065 0.000 2.080 219 R HA -0.039 4.301 4.340 0.000 0.000 0.236 219 R C 0.458 176.771 176.300 0.022 0.000 1.137 219 R CA 1.606 57.713 56.100 0.011 0.000 0.943 219 R CB -0.850 29.452 30.300 0.004 0.000 0.846 219 R HN 0.675 nan 8.270 nan 0.000 0.431 220 N N 0.973 119.673 118.700 -0.001 0.000 2.468 220 N HA 0.096 4.836 4.740 0.000 0.000 0.265 220 N C -0.183 175.337 175.510 0.018 0.000 1.199 220 N CA 0.062 53.117 53.050 0.009 0.000 0.928 220 N CB 1.494 39.980 38.487 -0.002 0.000 1.059 220 N HN 0.048 nan 8.380 nan 0.000 0.467 221 V N 2.327 122.263 119.914 0.035 0.000 3.312 221 V HA 0.154 4.274 4.120 0.000 0.000 0.281 221 V C -1.913 174.206 176.094 0.042 0.000 1.716 221 V CA -1.016 61.314 62.300 0.050 0.000 1.040 221 V CB 1.568 33.453 31.823 0.104 0.000 1.214 221 V HN 0.455 nan 8.190 nan 0.000 0.479 222 P HA 0.143 nan 4.420 nan 0.000 0.216 222 P C 0.478 177.791 177.300 0.023 0.000 1.153 222 P CA 1.877 64.989 63.100 0.020 0.000 0.848 222 P CB 0.184 31.887 31.700 0.005 0.000 0.787 223 G N -1.509 107.311 108.800 0.033 0.000 5.414 223 G HA2 0.280 4.240 3.960 0.000 0.000 0.202 223 G HA3 0.280 4.240 3.960 0.000 0.000 0.202 223 G C -1.058 173.867 174.900 0.043 0.000 0.727 223 G CA -0.009 45.110 45.100 0.032 0.000 0.670 223 G HN 0.197 nan 8.290 nan 0.000 0.442 224 V N 1.360 121.318 119.914 0.073 0.000 2.612 224 V HA 0.751 4.871 4.120 0.000 0.000 0.301 224 V C -0.691 175.462 176.094 0.097 0.000 1.046 224 V CA -0.704 61.653 62.300 0.095 0.000 0.946 224 V CB 1.871 33.838 31.823 0.241 0.000 1.003 224 V HN 0.485 nan 8.190 nan 0.000 0.459 225 E N 3.223 123.464 120.200 0.069 0.000 2.227 225 E HA 0.443 4.793 4.350 0.000 0.000 0.268 225 E C -0.984 175.667 176.600 0.085 0.000 0.907 225 E CA -0.611 55.826 56.400 0.061 0.000 0.786 225 E CB 2.033 31.747 29.700 0.025 0.000 1.191 225 E HN 0.494 nan 8.360 nan 0.000 0.411 226 T N 0.081 114.682 114.554 0.079 0.000 2.885 226 T HA 0.749 5.100 4.350 0.000 0.000 0.285 226 T C -1.154 173.558 174.700 0.019 0.000 1.019 226 T CA -0.077 62.071 62.100 0.080 0.000 1.010 226 T CB 1.079 69.991 68.868 0.074 0.000 1.022 226 T HN 0.720 nan 8.240 nan 0.000 0.466 227 A N 3.430 126.240 122.820 -0.016 0.000 2.567 227 A HA 0.835 5.155 4.320 0.000 0.000 0.289 227 A C -1.299 176.270 177.584 -0.026 0.000 1.177 227 A CA -1.086 50.937 52.037 -0.024 0.000 0.694 227 A CB 1.391 20.363 19.000 -0.048 0.000 1.292 227 A HN 0.977 nan 8.150 nan 0.000 0.425 228 N N -1.103 117.601 118.700 0.007 0.000 2.272 228 N HA 0.455 5.196 4.740 0.000 0.000 0.305 228 N C 0.305 175.867 175.510 0.087 0.000 1.103 228 N CA -0.247 52.826 53.050 0.039 0.000 0.791 228 N CB 1.915 40.429 38.487 0.046 0.000 1.356 228 N HN 0.705 nan 8.380 nan 0.000 0.486 229 V N 0.875 120.886 119.914 0.162 0.000 2.287 229 V HA -0.069 4.051 4.120 0.000 0.000 0.248 229 V C 1.064 177.266 176.094 0.179 0.000 1.053 229 V CA 2.087 64.550 62.300 0.273 0.000 1.027 229 V CB -0.868 31.143 31.823 0.314 0.000 0.646 229 V HN 0.894 nan 8.190 nan 0.000 0.447 230 A N -0.420 122.475 122.820 0.125 0.000 3.004 230 A HA 0.572 4.892 4.320 0.000 0.000 0.286 230 A C 0.885 178.518 177.584 0.082 0.000 1.632 230 A CA 0.632 52.727 52.037 0.098 0.000 1.339 230 A CB -0.431 18.616 19.000 0.078 0.000 1.136 230 A HN 1.484 nan 8.150 nan 0.000 0.577 231 S N 0.364 116.116 115.700 0.086 0.000 4.246 231 S HA -0.037 4.433 4.470 0.000 0.000 0.077 231 S C -0.183 174.458 174.600 0.068 0.000 0.840 231 S CA -0.447 57.794 58.200 0.069 0.000 1.204 231 S CB -1.195 62.038 63.200 0.055 0.000 0.696 231 S HN 0.341 nan 8.310 nan 0.000 0.766 232 L N 3.508 124.783 121.223 0.087 0.000 2.506 232 L HA 0.459 4.799 4.340 0.000 0.000 0.281 232 L C 0.517 177.427 176.870 0.067 0.000 1.228 232 L CA 0.976 55.859 54.840 0.073 0.000 0.850 232 L CB -0.223 41.908 42.059 0.120 0.000 1.110 232 L HN 0.468 nan 8.230 nan 0.000 0.496 233 N N 1.268 119.996 118.700 0.047 0.000 2.619 233 N HA 0.241 4.981 4.740 0.000 0.000 0.294 233 N C 0.642 176.162 175.510 0.016 0.000 1.279 233 N CA -0.737 52.341 53.050 0.046 0.000 0.867 233 N CB 1.339 39.864 38.487 0.063 0.000 1.329 233 N HN 0.346 nan 8.380 nan 0.000 0.557 234 L N 1.087 122.312 121.223 0.002 0.000 2.376 234 L HA 0.043 4.383 4.340 0.000 0.000 0.219 234 L C 1.771 178.526 176.870 -0.192 0.000 1.133 234 L CA 1.171 55.946 54.840 -0.107 0.000 0.816 234 L CB -0.810 41.182 42.059 -0.112 0.000 0.933 234 L HN 0.621 nan 8.230 nan 0.000 0.449 235 L N -1.541 119.705 121.223 0.038 0.000 2.044 235 L HA -0.087 4.253 4.340 0.000 0.000 0.205 235 L C 2.355 179.260 176.870 0.058 0.000 1.075 235 L CA 1.891 56.834 54.840 0.171 0.000 0.747 235 L CB -1.543 40.675 42.059 0.264 0.000 0.903 235 L HN 0.330 nan 8.230 nan 0.000 0.435 236 Q N 0.327 120.141 119.800 0.024 0.000 2.046 236 Q HA 0.003 4.343 4.340 0.000 0.000 0.200 236 Q C 0.619 176.596 176.000 -0.038 0.000 0.975 236 Q CA 0.968 56.771 55.803 -0.001 0.000 0.836 236 Q CB -0.171 28.553 28.738 -0.023 0.000 0.896 236 Q HN 0.610 nan 8.270 nan 0.000 0.428 237 L N 1.213 122.400 121.223 -0.061 0.000 2.410 237 L HA 0.212 4.552 4.340 0.000 0.000 0.273 237 L C 0.315 177.116 176.870 -0.114 0.000 1.152 237 L CA -0.030 54.767 54.840 -0.072 0.000 0.855 237 L CB 0.349 42.375 42.059 -0.056 0.000 1.129 237 L HN 0.360 nan 8.230 nan 0.000 0.463 238 A N 3.798 126.565 122.820 -0.087 0.000 2.183 238 A HA -0.107 4.213 4.320 0.000 0.000 0.278 238 A C -1.323 176.201 177.584 -0.101 0.000 1.404 238 A CA -0.013 51.959 52.037 -0.107 0.000 0.737 238 A CB -1.347 17.503 19.000 -0.250 0.000 1.172 238 A HN 0.745 nan 8.150 nan 0.000 0.338 239 P HA -0.095 nan 4.420 nan 0.000 0.208 239 P C 0.997 178.522 177.300 0.375 0.000 1.189 239 P CA 2.275 65.481 63.100 0.178 0.000 0.931 239 P CB -0.035 31.753 31.700 0.145 0.000 0.783 240 G N -1.316 107.710 108.800 0.377 0.000 3.114 240 G HA2 0.501 4.461 3.960 0.000 0.000 0.320 240 G HA3 0.501 4.461 3.960 0.000 0.000 0.320 240 G C -0.368 174.682 174.900 0.249 0.000 1.453 240 G CA -0.007 45.294 45.100 0.336 0.000 1.084 240 G HN 0.378 nan 8.290 nan 0.000 0.516 241 A N 2.239 125.421 122.820 0.603 0.000 1.536 241 A HA -0.090 4.230 4.320 0.000 0.000 0.257 241 A C 0.301 177.857 177.584 -0.047 0.000 1.138 241 A CA 1.690 54.037 52.037 0.516 0.000 0.999 241 A CB -1.342 17.847 19.000 0.315 0.000 1.057 241 A HN 1.043 nan 8.150 nan 0.000 0.231 242 H N -0.099 119.051 119.070 0.134 0.000 3.234 242 H HA 0.709 5.265 4.556 0.000 0.000 0.280 242 H C 0.548 175.877 175.328 0.001 0.000 1.601 242 H CA -0.796 55.292 56.048 0.067 0.000 1.198 242 H CB 0.479 30.277 29.762 0.061 0.000 1.840 242 H HN 0.322 nan 8.280 nan 0.000 0.681 243 L N -0.835 120.495 121.223 0.179 0.000 2.741 243 L HA 0.387 4.728 4.340 0.000 0.000 0.217 243 L C 1.016 177.897 176.870 0.018 0.000 1.579 243 L CA 0.479 55.349 54.840 0.051 0.000 2.792 243 L CB -0.927 41.158 42.059 0.042 0.000 2.589 243 L HN 0.812 nan 8.230 nan 0.000 0.856 244 G N 2.126 110.931 108.800 0.008 0.000 2.734 244 G HA2 0.088 4.048 3.960 0.000 0.000 0.287 244 G HA3 0.088 4.048 3.960 0.000 0.000 0.287 244 G C 0.391 175.265 174.900 -0.044 0.000 0.728 244 G CA 0.015 45.103 45.100 -0.020 0.000 1.999 244 G HN 0.111 nan 8.290 nan 0.000 0.535 245 R N 1.589 122.063 120.500 -0.044 0.000 2.784 245 R HA 0.182 4.522 4.340 0.000 0.000 0.266 245 R C 0.038 176.275 176.300 -0.105 0.000 1.044 245 R CA -1.675 54.396 56.100 -0.047 0.000 1.151 245 R CB -0.045 30.231 30.300 -0.040 0.000 1.037 245 R HN 0.280 nan 8.270 nan 0.000 0.478 246 F N 2.903 122.705 119.950 -0.246 0.000 2.506 246 F HA 0.329 4.856 4.527 0.000 0.000 0.351 246 F C -0.047 175.625 175.800 -0.214 0.000 1.136 246 F CA 0.314 58.130 58.000 -0.307 0.000 1.298 246 F CB 0.631 39.465 39.000 -0.276 0.000 1.145 246 F HN 0.227 nan 8.300 nan 0.000 0.593 247 V N 4.935 124.174 119.914 -1.124 0.000 3.120 247 V HA 0.630 4.750 4.120 0.000 0.000 0.303 247 V C -1.562 174.067 176.094 -0.774 0.000 1.238 247 V CA -1.059 60.820 62.300 -0.702 0.000 1.008 247 V CB 1.462 33.029 31.823 -0.427 0.000 1.064 247 V HN 0.940 nan 8.190 nan 0.000 0.434 248 I N 2.182 122.434 120.570 -0.531 0.000 2.545 248 I HA 0.778 4.948 4.170 0.000 0.000 0.292 248 I C -1.765 174.173 176.117 -0.297 0.000 1.040 248 I CA -0.501 60.651 61.300 -0.247 0.000 1.068 248 I CB 2.019 40.006 38.000 -0.021 0.000 1.251 248 I HN 0.874 nan 8.210 nan 0.000 0.424 249 W N 5.047 126.309 121.300 -0.064 0.000 2.819 249 W HA 0.461 5.121 4.660 0.000 0.000 0.337 249 W C 0.227 176.697 176.519 -0.083 0.000 1.077 249 W CA -0.505 56.801 57.345 -0.064 0.000 1.226 249 W CB 1.869 31.276 29.460 -0.088 0.000 1.419 249 W HN 0.301 nan 8.180 nan 0.000 0.502 250 T N 1.872 116.501 114.554 0.126 0.000 2.860 250 T HA 0.102 4.452 4.350 0.000 0.000 0.299 250 T C -0.029 174.571 174.700 -0.166 0.000 1.045 250 T CA -0.136 61.963 62.100 -0.002 0.000 1.071 250 T CB 0.544 69.397 68.868 -0.024 0.000 0.985 250 T HN 0.245 nan 8.240 nan 0.000 0.537 251 E N 2.396 122.437 120.200 -0.265 0.000 1.998 251 E HA 0.559 4.909 4.350 0.000 0.000 0.257 251 E C 0.317 176.437 176.600 -0.801 0.000 1.038 251 E CA -0.066 55.959 56.400 -0.626 0.000 0.869 251 E CB 0.357 29.895 29.700 -0.270 0.000 1.135 251 E HN 0.710 nan 8.360 nan 0.000 0.430 252 A N 1.510 123.645 122.820 -1.141 0.000 3.445 252 A HA 0.206 4.526 4.320 0.000 0.000 0.184 252 A C 0.554 177.943 177.584 -0.324 0.000 1.331 252 A CA 0.214 51.942 52.037 -0.514 0.000 1.364 252 A CB -0.567 18.344 19.000 -0.148 0.000 1.117 252 A HN 0.337 nan 8.150 nan 0.000 0.502 253 A N 0.686 123.409 122.820 -0.161 0.000 3.052 253 A HA 0.524 4.844 4.320 0.000 0.000 0.266 253 A C 0.737 178.363 177.584 0.070 0.000 1.855 253 A CA -0.103 51.990 52.037 0.092 0.000 1.473 253 A CB -1.488 17.652 19.000 0.235 0.000 1.038 253 A HN 0.531 nan 8.150 nan 0.000 0.619 254 F N 0.917 120.879 119.950 0.021 0.000 2.051 254 F HA -0.035 4.492 4.527 0.000 0.000 0.296 254 F C 1.482 176.987 175.800 -0.492 0.000 1.122 254 F CA 2.058 59.959 58.000 -0.166 0.000 1.201 254 F CB -0.131 38.767 39.000 -0.171 0.000 0.978 254 F HN 0.370 nan 8.300 nan 0.000 0.472 255 T N -2.518 111.969 114.554 -0.112 0.000 2.658 255 T HA 0.177 4.527 4.350 0.000 0.000 0.305 255 T C 0.226 174.919 174.700 -0.011 0.000 1.551 255 T CA -0.937 60.943 62.100 -0.367 0.000 0.985 255 T CB 1.515 70.159 68.868 -0.373 0.000 1.731 255 T HN -0.358 nan 8.240 nan 0.000 0.486 256 K N 0.335 120.750 120.400 0.025 0.000 2.026 256 K HA 0.194 4.514 4.320 0.000 0.000 0.208 256 K C 1.317 177.936 176.600 0.032 0.000 1.048 256 K CA 1.157 57.483 56.287 0.066 0.000 0.929 256 K CB -0.392 32.148 32.500 0.067 0.000 0.713 256 K HN 0.481 nan 8.250 nan 0.000 0.439 257 L N -0.611 120.611 121.223 -0.002 0.000 5.051 257 L HA -0.357 3.983 4.340 0.000 0.000 0.432 257 L C 0.252 177.116 176.870 -0.009 0.000 1.055 257 L CA 2.179 57.010 54.840 -0.015 0.000 1.095 257 L CB -1.119 40.920 42.059 -0.033 0.000 1.957 257 L HN 0.438 nan 8.230 nan 0.000 0.727 258 D N -2.075 118.329 120.400 0.006 0.000 1.927 258 D HA 0.100 4.740 4.640 0.000 0.000 0.390 258 D C 0.676 176.989 176.300 0.021 0.000 1.045 258 D CA 0.769 54.775 54.000 0.011 0.000 0.947 258 D CB 0.188 40.998 40.800 0.016 0.000 1.818 258 D HN 0.596 nan 8.370 nan 0.000 0.543 259 Q N 0.000 119.819 119.800 0.032 0.000 2.315 259 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 259 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 259 Q CB 0.000 28.774 28.738 0.061 0.000 1.108 259 Q HN 0.000 nan 8.270 nan 0.000 0.481