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 3dbg_1_B DATA FIRST_RESID 22 DATA SEQUENCE REPPVAGGGV PLLGHGWRLA RDPLAFMSQL RDHGDVVRIK LGPKTVYAVT DATA SEQUENCE NPELTGALAL NPDYXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXRRTIQP DATA SEQUENCE AFRLDAIPAY GPIMEEEAHA LTERWQPGKT VDATSESFRV AVRVAARCLL DATA SEQUENCE RGQYMDERAE RLCVALATVF RGXXXXXXXX XXXXXXXXXX XXXXXXDALA DATA SEQUENCE DLHLLVDEII AERRASGQKP DDLLTALLEA XXXXXXXXGE QEIHDQVVAI DATA SEQUENCE LTPGSETIAS TIMWLLQALA DHPEHADRIR DEVEAVTGGR PVAFEDVRKL DATA SEQUENCE RHTGNVIVEA MRLRPAVWVL TRRAVAESEL GGYRIPAGAD IIYSPYAIQR DATA SEQUENCE DPKSYDDNLE FDPDRWLPER AANVPKYAMK PFSAGKRKCP SDHFSMAQLT DATA SEQUENCE LITAALATKY RFEQVAGSND AVRVGITLRP HDLLVRPVAR H 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 22 R HA 0.000 nan 4.340 nan 0.000 0.208 22 R C 0.000 176.289 176.300 -0.018 0.000 0.893 22 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 22 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 23 E N 3.154 123.335 120.200 -0.031 0.000 2.266 23 E HA 0.617 4.967 4.350 0.000 0.000 0.268 23 E C -2.898 173.804 176.600 0.171 0.000 0.879 23 E CA -2.426 53.980 56.400 0.010 0.000 0.762 23 E CB 3.081 32.723 29.700 -0.097 0.000 1.199 23 E HN 0.010 nan 8.360 nan 0.000 0.422 24 P HA 0.259 nan 4.420 nan 0.000 0.282 24 P C -2.493 175.036 177.300 0.382 0.000 1.249 24 P CA -1.226 62.044 63.100 0.283 0.000 0.806 24 P CB 0.291 32.109 31.700 0.196 0.000 0.984 25 P HA -0.019 nan 4.420 nan 0.000 0.269 25 P C -0.661 176.696 177.300 0.096 0.000 1.217 25 P CA 0.188 63.339 63.100 0.085 0.000 0.783 25 P CB 0.290 31.974 31.700 -0.027 0.000 0.898 26 V N 1.250 121.191 119.914 0.045 0.000 2.649 26 V HA 0.419 4.539 4.120 0.000 0.000 0.292 26 V C 0.705 176.786 176.094 -0.021 0.000 1.055 26 V CA -0.507 61.812 62.300 0.032 0.000 1.023 26 V CB 0.595 32.441 31.823 0.038 0.000 0.992 26 V HN 0.658 nan 8.190 nan 0.000 0.480 27 A N 3.529 126.341 122.820 -0.012 0.000 2.322 27 A HA 0.707 5.027 4.320 0.000 0.000 0.269 27 A C 1.141 178.708 177.584 -0.029 0.000 1.094 27 A CA 0.316 52.359 52.037 0.010 0.000 0.807 27 A CB 0.710 19.743 19.000 0.055 0.000 1.047 27 A HN 0.997 nan 8.150 nan 0.000 0.487 28 G N 0.181 109.012 108.800 0.050 0.000 2.682 28 G HA2 0.472 4.432 3.960 0.000 0.000 0.221 28 G HA3 0.472 4.432 3.960 0.000 0.000 0.221 28 G C 0.574 175.589 174.900 0.193 0.000 1.386 28 G CA 0.414 45.520 45.100 0.010 0.000 0.909 28 G HN 1.977 nan 8.290 nan 0.000 0.558 29 G N -1.257 107.912 108.800 0.614 0.000 1.824 29 G HA2 0.592 4.552 3.960 0.000 0.000 0.294 29 G HA3 0.592 4.552 3.960 0.000 0.000 0.294 29 G C -0.414 174.623 174.900 0.228 0.000 1.796 29 G CA 0.363 45.657 45.100 0.322 0.000 0.919 29 G HN 1.013 nan 8.290 nan 0.000 0.595 30 G N -0.566 108.159 108.800 -0.125 0.000 3.021 30 G HA2 0.954 4.914 3.960 0.000 0.000 0.290 30 G HA3 0.954 4.914 3.960 0.000 0.000 0.290 30 G C -0.651 174.160 174.900 -0.148 0.000 1.291 30 G CA 0.100 45.048 45.100 -0.252 0.000 0.834 30 G HN 1.344 nan 8.290 nan 0.000 0.564 31 V N -0.778 119.049 119.914 -0.146 0.000 3.166 31 V HA 0.548 4.668 4.120 0.000 0.000 0.317 31 V C -1.530 174.498 176.094 -0.111 0.000 1.136 31 V CA -1.514 60.709 62.300 -0.128 0.000 1.035 31 V CB 1.209 32.927 31.823 -0.175 0.000 1.110 31 V HN 0.512 nan 8.190 nan 0.000 0.450 32 P HA -0.187 nan 4.420 nan 0.000 0.224 32 P C 1.653 178.919 177.300 -0.056 0.000 0.880 32 P CA 1.432 64.488 63.100 -0.073 0.000 1.070 32 P CB -0.020 31.633 31.700 -0.078 0.000 0.652 33 L N -2.258 118.937 121.223 -0.046 0.000 2.083 33 L HA -0.096 4.244 4.340 0.000 0.000 0.209 33 L C 1.035 177.898 176.870 -0.011 0.000 1.083 33 L CA 1.111 55.937 54.840 -0.023 0.000 0.752 33 L CB -0.730 41.320 42.059 -0.015 0.000 0.899 33 L HN 0.097 nan 8.230 nan 0.000 0.433 34 L N -4.073 117.145 121.223 -0.008 0.000 2.514 34 L HA 0.562 4.902 4.340 0.000 0.000 0.257 34 L C 0.834 177.699 176.870 -0.009 0.000 1.101 34 L CA -0.594 54.252 54.840 0.010 0.000 0.911 34 L CB 0.419 42.510 42.059 0.053 0.000 1.162 34 L HN -0.085 nan 8.230 nan 0.000 0.477 35 G N 0.979 109.729 108.800 -0.083 0.000 2.900 35 G HA2 -0.241 3.719 3.960 0.000 0.000 0.212 35 G HA3 -0.241 3.719 3.960 0.000 0.000 0.212 35 G C 1.058 175.831 174.900 -0.212 0.000 1.359 35 G CA 1.044 46.010 45.100 -0.223 0.000 0.800 35 G HN 0.762 nan 8.290 nan 0.000 0.680 36 H N 1.145 120.229 119.070 0.025 0.000 2.546 36 H HA 0.016 4.572 4.556 0.000 0.000 0.277 36 H C 2.757 177.950 175.328 -0.225 0.000 1.004 36 H CA 0.759 56.755 56.048 -0.087 0.000 1.231 36 H CB -0.644 29.113 29.762 -0.008 0.000 1.382 36 H HN 0.413 nan 8.280 nan 0.000 0.580 37 G N 0.814 109.609 108.800 -0.009 0.000 2.475 37 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 37 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 37 G C 1.599 176.485 174.900 -0.024 0.000 1.125 37 G CA 0.418 45.501 45.100 -0.028 0.000 0.755 37 G HN 0.467 nan 8.290 nan 0.000 0.565 38 W N 1.219 122.442 121.300 -0.128 0.000 2.452 38 W HA 0.057 4.717 4.660 0.000 0.000 0.313 38 W C 2.572 179.023 176.519 -0.112 0.000 1.176 38 W CA 0.910 58.197 57.345 -0.097 0.000 1.350 38 W CB -0.212 29.208 29.460 -0.067 0.000 1.148 38 W HN 0.143 nan 8.180 nan 0.000 0.498 39 R N 0.328 120.864 120.500 0.060 0.000 2.127 39 R HA -0.223 4.117 4.340 0.000 0.000 0.238 39 R C 2.213 178.361 176.300 -0.254 0.000 1.134 39 R CA 1.635 57.729 56.100 -0.011 0.000 0.975 39 R CB -0.801 29.611 30.300 0.186 0.000 0.865 39 R HN 0.197 nan 8.270 nan 0.000 0.447 40 L N 0.480 121.382 121.223 -0.534 0.000 2.017 40 L HA -0.089 4.251 4.340 0.000 0.000 0.208 40 L C 2.199 178.918 176.870 -0.251 0.000 1.073 40 L CA 2.065 56.585 54.840 -0.533 0.000 0.745 40 L CB -0.620 41.099 42.059 -0.567 0.000 0.894 40 L HN 0.091 nan 8.230 nan 0.000 0.432 41 A N -0.737 121.914 122.820 -0.281 0.000 2.014 41 A HA -0.180 4.140 4.320 0.000 0.000 0.218 41 A C 2.478 179.874 177.584 -0.313 0.000 1.163 41 A CA 1.418 53.295 52.037 -0.267 0.000 0.652 41 A CB -0.599 18.220 19.000 -0.301 0.000 0.808 41 A HN 0.512 nan 8.150 nan 0.000 0.449 42 R N -0.872 119.390 120.500 -0.396 0.000 2.075 42 R HA -0.094 4.246 4.340 0.000 0.000 0.232 42 R C -0.446 175.751 176.300 -0.173 0.000 1.126 42 R CA 1.654 57.558 56.100 -0.327 0.000 0.963 42 R CB 0.160 30.262 30.300 -0.329 0.000 0.858 42 R HN 0.307 nan 8.270 nan 0.000 0.435 43 D N -1.660 118.668 120.400 -0.120 0.000 2.752 43 D HA 0.167 4.807 4.640 0.000 0.000 0.242 43 D C -2.249 174.031 176.300 -0.034 0.000 1.295 43 D CA -1.698 52.258 54.000 -0.074 0.000 0.846 43 D CB 1.399 42.185 40.800 -0.023 0.000 1.454 43 D HN -0.139 nan 8.370 nan 0.000 0.535 44 P HA -0.169 nan 4.420 nan 0.000 0.216 44 P C 1.884 179.182 177.300 -0.004 0.000 1.167 44 P CA 1.136 64.224 63.100 -0.019 0.000 0.914 44 P CB 0.346 31.923 31.700 -0.205 0.000 0.793 45 L N -1.585 119.473 121.223 -0.275 0.000 2.042 45 L HA -0.208 4.132 4.340 0.000 0.000 0.210 45 L C 2.465 179.340 176.870 0.009 0.000 1.076 45 L CA 1.747 56.396 54.840 -0.318 0.000 0.749 45 L CB -1.166 40.528 42.059 -0.608 0.000 0.893 45 L HN -0.023 nan 8.230 nan 0.000 0.432 46 A N -0.469 122.370 122.820 0.030 0.000 1.929 46 A HA -0.224 4.096 4.320 0.000 0.000 0.216 46 A C 2.143 179.791 177.584 0.107 0.000 1.176 46 A CA 1.105 53.189 52.037 0.079 0.000 0.628 46 A CB -0.694 18.344 19.000 0.064 0.000 0.816 46 A HN 0.377 nan 8.150 nan 0.000 0.444 47 F N 0.368 120.326 119.950 0.013 0.000 2.102 47 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 47 F C 2.249 178.064 175.800 0.026 0.000 1.105 47 F CA 1.947 59.961 58.000 0.023 0.000 1.239 47 F CB -0.197 38.826 39.000 0.039 0.000 0.991 47 F HN 0.088 nan 8.300 nan 0.000 0.474 48 M N -0.212 119.429 119.600 0.067 0.000 2.117 48 M HA -0.183 4.297 4.480 0.000 0.000 0.262 48 M C 2.326 178.607 176.300 -0.033 0.000 1.065 48 M CA 1.585 56.900 55.300 0.025 0.000 1.114 48 M CB -1.696 31.058 32.600 0.256 0.000 1.361 48 M HN 0.098 nan 8.290 nan 0.000 0.408 49 S N 0.479 116.206 115.700 0.044 0.000 2.423 49 S HA -0.139 4.331 4.470 0.000 0.000 0.231 49 S C 2.363 176.907 174.600 -0.093 0.000 1.014 49 S CA 1.510 59.721 58.200 0.018 0.000 0.965 49 S CB -0.495 62.751 63.200 0.077 0.000 0.785 49 S HN 0.676 nan 8.310 nan 0.000 0.495 50 Q N 1.236 120.927 119.800 -0.183 0.000 1.994 50 Q HA 0.073 4.413 4.340 0.000 0.000 0.198 50 Q C 2.130 177.859 176.000 -0.451 0.000 0.976 50 Q CA 1.470 57.103 55.803 -0.283 0.000 0.828 50 Q CB -1.298 27.259 28.738 -0.302 0.000 0.894 50 Q HN 0.393 nan 8.270 nan 0.000 0.432 51 L N 0.793 121.657 121.223 -0.598 0.000 2.113 51 L HA -0.312 4.029 4.340 0.000 0.000 0.221 51 L C 2.566 179.250 176.870 -0.310 0.000 1.084 51 L CA 2.588 57.089 54.840 -0.566 0.000 0.787 51 L CB -0.832 40.962 42.059 -0.442 0.000 0.893 51 L HN 0.580 nan 8.230 nan 0.000 0.440 52 R N -0.315 120.063 120.500 -0.202 0.000 2.159 52 R HA -0.272 4.068 4.340 0.000 0.000 0.252 52 R C 1.856 178.120 176.300 -0.061 0.000 1.144 52 R CA 2.315 58.358 56.100 -0.096 0.000 0.961 52 R CB -0.390 29.870 30.300 -0.066 0.000 0.877 52 R HN 0.791 nan 8.270 nan 0.000 0.444 53 D N -2.494 117.860 120.400 -0.077 0.000 2.213 53 D HA -0.110 4.530 4.640 0.000 0.000 0.205 53 D C 1.205 177.554 176.300 0.081 0.000 0.961 53 D CA 0.950 54.949 54.000 -0.001 0.000 0.853 53 D CB -0.582 40.221 40.800 0.005 0.000 0.967 53 D HN 0.445 nan 8.370 nan 0.000 0.496 54 H N 0.346 119.391 119.070 -0.042 0.000 2.538 54 H HA 0.095 4.651 4.556 -0.000 0.000 0.294 54 H C 0.805 176.122 175.328 -0.019 0.000 1.083 54 H CA 0.368 56.395 56.048 -0.035 0.000 1.233 54 H CB 0.012 29.732 29.762 -0.071 0.000 1.360 54 H HN 0.391 nan 8.280 nan 0.000 0.571 55 G N -0.593 108.267 108.800 0.100 0.000 2.334 55 G HA2 -0.157 3.803 3.960 0.000 0.000 0.566 55 G HA3 -0.157 3.803 3.960 0.000 0.000 0.566 55 G C -0.380 174.530 174.900 0.016 0.000 1.413 55 G CA -0.246 44.898 45.100 0.072 0.000 0.993 55 G HN 0.088 nan 8.290 nan 0.000 0.642 56 D N -1.319 119.108 120.400 0.044 0.000 2.149 56 D HA -0.042 4.598 4.640 0.000 0.000 0.198 56 D C 1.538 177.777 176.300 -0.101 0.000 0.990 56 D CA 2.643 56.649 54.000 0.011 0.000 0.839 56 D CB 0.175 41.036 40.800 0.102 0.000 0.948 56 D HN 1.184 nan 8.370 nan 0.000 0.460 57 V N -1.744 117.994 119.914 -0.294 0.000 2.733 57 V HA 0.634 4.754 4.120 0.000 0.000 0.306 57 V C -0.500 175.362 176.094 -0.387 0.000 1.084 57 V CA -0.960 61.125 62.300 -0.358 0.000 0.905 57 V CB 2.182 33.745 31.823 -0.433 0.000 1.010 57 V HN -0.088 nan 8.190 nan 0.000 0.424 58 V N 1.917 121.727 119.914 -0.173 0.000 3.040 58 V HA 0.754 4.874 4.120 0.000 0.000 0.312 58 V C -0.453 175.575 176.094 -0.110 0.000 1.115 58 V CA -1.047 61.183 62.300 -0.118 0.000 0.998 58 V CB 2.159 33.959 31.823 -0.038 0.000 1.042 58 V HN 1.188 nan 8.190 nan 0.000 0.433 59 R N 2.093 122.511 120.500 -0.137 0.000 2.393 59 R HA 0.805 5.145 4.340 0.000 0.000 0.310 59 R C -0.788 175.424 176.300 -0.146 0.000 0.968 59 R CA -0.609 55.338 56.100 -0.254 0.000 0.867 59 R CB 1.522 31.628 30.300 -0.324 0.000 1.124 59 R HN 0.964 nan 8.270 nan 0.000 0.450 60 I N -0.354 120.135 120.570 -0.134 0.000 2.689 60 I HA 0.528 4.698 4.170 0.000 0.000 0.299 60 I C -1.082 175.128 176.117 0.155 0.000 1.059 60 I CA -1.112 60.174 61.300 -0.024 0.000 1.055 60 I CB 2.413 40.332 38.000 -0.134 0.000 1.243 60 I HN 0.337 nan 8.210 nan 0.000 0.425 61 K N 5.631 126.313 120.400 0.469 0.000 2.293 61 K HA 0.528 4.848 4.320 0.000 0.000 0.267 61 K C -1.065 175.631 176.600 0.161 0.000 1.010 61 K CA -0.459 55.949 56.287 0.202 0.000 0.875 61 K CB 1.839 34.398 32.500 0.099 0.000 1.106 61 K HN 0.572 nan 8.250 nan 0.000 0.450 62 L N 4.006 125.282 121.223 0.088 0.000 2.397 62 L HA 0.203 4.543 4.340 0.000 0.000 0.263 62 L C 1.010 177.899 176.870 0.031 0.000 1.136 62 L CA -0.045 54.827 54.840 0.053 0.000 1.019 62 L CB -0.126 41.955 42.059 0.038 0.000 1.352 62 L HN 1.066 nan 8.230 nan 0.000 0.420 63 G N 4.069 112.882 108.800 0.022 0.000 2.543 63 G HA2 -0.304 3.656 3.960 0.000 0.000 0.286 63 G HA3 -0.304 3.656 3.960 0.000 0.000 0.286 63 G C -1.853 173.054 174.900 0.011 0.000 1.153 63 G CA 0.090 45.199 45.100 0.014 0.000 0.968 63 G HN 0.491 nan 8.290 nan 0.000 0.544 64 P HA 0.209 nan 4.420 nan 0.000 0.220 64 P C 0.795 178.105 177.300 0.017 0.000 1.154 64 P CA 1.045 64.152 63.100 0.012 0.000 0.830 64 P CB 0.106 31.813 31.700 0.012 0.000 0.803 65 K N -0.144 120.269 120.400 0.021 0.000 2.118 65 K HA 0.365 4.685 4.320 0.000 0.000 0.264 65 K C 0.015 176.627 176.600 0.020 0.000 1.000 65 K CA -0.191 56.111 56.287 0.025 0.000 0.929 65 K CB 0.567 33.086 32.500 0.030 0.000 1.021 65 K HN -0.021 nan 8.250 nan 0.000 0.463 66 T N -0.708 113.849 114.554 0.006 0.000 2.902 66 T HA 0.527 4.877 4.350 0.000 0.000 0.283 66 T C -0.319 174.342 174.700 -0.065 0.000 1.009 66 T CA -1.021 61.048 62.100 -0.051 0.000 1.051 66 T CB 1.248 70.043 68.868 -0.121 0.000 0.999 66 T HN 0.387 nan 8.240 nan 0.000 0.474 67 V N 0.395 120.234 119.914 -0.124 0.000 2.962 67 V HA 0.746 4.866 4.120 0.000 0.000 0.313 67 V C -1.962 174.012 176.094 -0.200 0.000 1.099 67 V CA -1.337 60.935 62.300 -0.047 0.000 0.971 67 V CB 1.591 33.437 31.823 0.038 0.000 1.028 67 V HN 0.836 nan 8.190 nan 0.000 0.430 68 Y N 2.423 122.737 120.300 0.024 0.000 2.342 68 Y HA 0.825 5.376 4.550 0.000 0.000 0.334 68 Y C 0.633 176.528 175.900 -0.008 0.000 1.067 68 Y CA -0.065 58.033 58.100 -0.003 0.000 1.128 68 Y CB 1.944 40.399 38.460 -0.009 0.000 1.200 68 Y HN 1.033 nan 8.280 nan 0.000 0.464 69 A N 2.998 125.865 122.820 0.078 0.000 2.273 69 A HA 0.655 4.975 4.320 0.000 0.000 0.315 69 A C -1.213 176.376 177.584 0.009 0.000 1.256 69 A CA -0.677 51.386 52.037 0.044 0.000 0.851 69 A CB 0.258 19.255 19.000 -0.004 0.000 1.172 69 A HN 0.553 nan 8.150 nan 0.000 0.508 70 V N 3.665 123.592 119.914 0.021 0.000 2.334 70 V HA 0.261 4.381 4.120 0.000 0.000 0.267 70 V C 1.270 177.352 176.094 -0.020 0.000 1.040 70 V CA 0.583 62.856 62.300 -0.045 0.000 0.866 70 V CB 0.741 32.488 31.823 -0.127 0.000 1.019 70 V HN 1.029 nan 8.190 nan 0.000 0.468 71 T N 0.081 114.617 114.554 -0.031 0.000 3.105 71 T HA 0.147 4.497 4.350 0.000 0.000 0.253 71 T C 0.531 175.225 174.700 -0.010 0.000 1.047 71 T CA -0.239 61.855 62.100 -0.010 0.000 0.944 71 T CB -0.135 68.716 68.868 -0.029 0.000 1.016 71 T HN 0.485 nan 8.240 nan 0.000 0.544 72 N N 1.528 120.210 118.700 -0.029 0.000 2.372 72 N HA 0.293 5.033 4.740 0.000 0.000 0.291 72 N C -2.386 173.106 175.510 -0.030 0.000 1.024 72 N CA -2.090 50.949 53.050 -0.017 0.000 0.873 72 N CB 2.640 41.123 38.487 -0.007 0.000 1.206 72 N HN -0.178 nan 8.380 nan 0.000 0.486 73 P HA -0.123 nan 4.420 nan 0.000 0.217 73 P C 0.320 177.640 177.300 0.033 0.000 1.148 73 P CA 1.484 64.602 63.100 0.031 0.000 0.828 73 P CB 0.414 32.141 31.700 0.046 0.000 0.783 74 E N -1.086 119.122 120.200 0.013 0.000 2.076 74 E HA -0.075 4.275 4.350 0.000 0.000 0.190 74 E C 1.621 178.177 176.600 -0.072 0.000 0.979 74 E CA 0.779 57.186 56.400 0.012 0.000 0.807 74 E CB -0.571 29.139 29.700 0.016 0.000 0.761 74 E HN 0.151 nan 8.360 nan 0.000 0.454 75 L N 0.850 122.018 121.223 -0.091 0.000 2.313 75 L HA -0.065 4.275 4.340 0.000 0.000 0.214 75 L C 2.530 179.236 176.870 -0.272 0.000 1.119 75 L CA 1.584 56.339 54.840 -0.142 0.000 0.809 75 L CB -0.668 41.334 42.059 -0.095 0.000 0.933 75 L HN 0.260 nan 8.230 nan 0.000 0.449 76 T N -4.564 109.803 114.554 -0.311 0.000 2.985 76 T HA -0.000 4.350 4.350 0.000 0.000 0.266 76 T C 1.957 176.336 174.700 -0.535 0.000 1.076 76 T CA 0.807 62.572 62.100 -0.558 0.000 1.135 76 T CB -0.539 68.019 68.868 -0.516 0.000 0.890 76 T HN 0.274 nan 8.240 nan 0.000 0.480 77 G N 1.048 109.579 108.800 -0.449 0.000 2.408 77 G HA2 0.214 4.174 3.960 0.000 0.000 0.215 77 G HA3 0.214 4.174 3.960 0.000 0.000 0.215 77 G C 1.866 176.375 174.900 -0.651 0.000 1.156 77 G CA 0.494 45.098 45.100 -0.827 0.000 0.793 77 G HN 0.679 nan 8.290 nan 0.000 0.535 78 A N 0.340 122.909 122.820 -0.419 0.000 2.015 78 A HA 0.173 4.494 4.320 0.000 0.000 0.219 78 A C 2.303 179.740 177.584 -0.245 0.000 1.163 78 A CA 0.966 52.849 52.037 -0.258 0.000 0.646 78 A CB -0.320 18.587 19.000 -0.154 0.000 0.806 78 A HN 0.360 nan 8.150 nan 0.000 0.448 79 L N -1.253 119.736 121.223 -0.391 0.000 2.156 79 L HA -0.104 4.236 4.340 0.000 0.000 0.208 79 L C 2.711 179.347 176.870 -0.390 0.000 1.095 79 L CA 1.123 55.626 54.840 -0.561 0.000 0.770 79 L CB -0.185 41.471 42.059 -0.672 0.000 0.914 79 L HN 0.433 nan 8.230 nan 0.000 0.439 80 A N -1.225 121.421 122.820 -0.291 0.000 2.044 80 A HA 0.066 4.386 4.320 0.000 0.000 0.213 80 A C 1.963 179.505 177.584 -0.070 0.000 1.169 80 A CA 0.294 52.256 52.037 -0.126 0.000 0.724 80 A CB -0.123 18.821 19.000 -0.093 0.000 0.840 80 A HN 0.372 nan 8.150 nan 0.000 0.463 81 L N -0.154 120.992 121.223 -0.128 0.000 2.509 81 L HA 0.083 4.423 4.340 0.000 0.000 0.222 81 L C 0.437 177.312 176.870 0.008 0.000 1.123 81 L CA -0.010 54.792 54.840 -0.065 0.000 0.856 81 L CB -0.064 41.919 42.059 -0.125 0.000 0.985 81 L HN 0.295 nan 8.230 nan 0.000 0.456 82 N N 0.751 119.492 118.700 0.068 0.000 2.422 82 N HA 0.112 4.852 4.740 0.000 0.000 0.264 82 N C -1.919 173.695 175.510 0.173 0.000 1.063 82 N CA -1.419 51.721 53.050 0.150 0.000 0.959 82 N CB 1.757 40.436 38.487 0.320 0.000 1.087 82 N HN -0.135 nan 8.380 nan 0.000 0.483 83 P HA 0.045 nan 4.420 nan 0.000 0.237 83 P C -0.048 177.233 177.300 -0.031 0.000 1.178 83 P CA 0.582 63.702 63.100 0.034 0.000 0.766 83 P CB 0.353 32.058 31.700 0.009 0.000 0.876 84 D N -1.383 118.922 120.400 -0.159 0.000 2.332 84 D HA 0.019 4.659 4.640 0.000 0.000 0.244 84 D C 0.114 176.068 176.300 -0.576 0.000 1.136 84 D CA 0.690 54.456 54.000 -0.391 0.000 0.884 84 D CB -0.206 40.272 40.800 -0.537 0.000 0.906 84 D HN 0.261 nan 8.370 nan 0.000 0.520 117 R N 0.713 121.235 120.500 0.038 0.000 2.328 117 R HA -0.062 4.278 4.340 0.000 0.000 0.207 117 R C 0.394 176.725 176.300 0.051 0.000 1.056 117 R CA 1.521 57.648 56.100 0.044 0.000 1.016 117 R CB 0.107 30.427 30.300 0.034 0.000 0.872 117 R HN 0.468 nan 8.270 nan 0.000 0.471 118 T N 1.139 115.721 114.554 0.047 0.000 2.685 118 T HA -0.186 4.164 4.350 0.000 0.000 0.268 118 T C 1.773 176.513 174.700 0.067 0.000 1.034 118 T CA 1.610 63.737 62.100 0.045 0.000 1.149 118 T CB -0.118 68.775 68.868 0.042 0.000 0.860 118 T HN 0.278 nan 8.240 nan 0.000 0.449 119 I N 0.640 121.274 120.570 0.106 0.000 2.546 119 I HA -0.125 4.045 4.170 0.000 0.000 0.255 119 I C 2.808 179.082 176.117 0.261 0.000 1.163 119 I CA 0.907 62.328 61.300 0.203 0.000 1.457 119 I CB -0.398 37.731 38.000 0.214 0.000 1.092 119 I HN 0.275 nan 8.210 nan 0.000 0.434 120 Q N 0.816 120.715 119.800 0.166 0.000 2.061 120 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 120 Q C -0.556 175.520 176.000 0.126 0.000 0.984 120 Q CA 1.945 57.842 55.803 0.158 0.000 0.846 120 Q CB -0.890 27.904 28.738 0.093 0.000 0.902 120 Q HN 0.396 nan 8.270 nan 0.000 0.421 121 P HA -0.091 nan 4.420 nan 0.000 0.228 121 P C 0.039 177.314 177.300 -0.041 0.000 1.151 121 P CA 1.366 64.469 63.100 0.006 0.000 0.770 121 P CB 0.100 31.794 31.700 -0.010 0.000 0.786 122 A N -2.335 120.446 122.820 -0.065 0.000 2.115 122 A HA 0.148 4.468 4.320 0.000 0.000 0.211 122 A C 1.298 178.664 177.584 -0.363 0.000 1.169 122 A CA 0.523 52.406 52.037 -0.257 0.000 0.787 122 A CB -0.850 17.883 19.000 -0.445 0.000 0.858 122 A HN 0.118 nan 8.150 nan 0.000 0.474 123 F N -0.027 119.953 119.950 0.051 0.000 2.682 123 F HA 0.289 4.816 4.527 0.000 0.000 0.308 123 F C 1.227 177.108 175.800 0.135 0.000 1.093 123 F CA -0.501 57.557 58.000 0.097 0.000 1.244 123 F CB 0.314 39.351 39.000 0.061 0.000 1.052 123 F HN -0.060 nan 8.300 nan 0.000 0.573 124 R N 0.537 121.148 120.500 0.185 0.000 2.863 124 R HA 0.102 4.442 4.340 0.000 0.000 0.273 124 R C 1.108 177.396 176.300 -0.021 0.000 1.057 124 R CA -0.243 55.908 56.100 0.085 0.000 1.191 124 R CB 0.328 30.639 30.300 0.018 0.000 1.104 124 R HN 0.163 nan 8.270 nan 0.000 0.519 125 L N 0.929 122.030 121.223 -0.204 0.000 2.362 125 L HA -0.170 4.170 4.340 0.000 0.000 0.219 125 L C 1.700 178.513 176.870 -0.096 0.000 1.134 125 L CA 1.468 56.174 54.840 -0.222 0.000 0.807 125 L CB -0.493 41.379 42.059 -0.312 0.000 0.927 125 L HN 0.653 nan 8.230 nan 0.000 0.447 126 D N -0.476 119.859 120.400 -0.108 0.000 2.333 126 D HA -0.017 4.623 4.640 0.000 0.000 0.208 126 D C 1.816 177.996 176.300 -0.201 0.000 0.984 126 D CA 1.028 54.951 54.000 -0.129 0.000 0.873 126 D CB 0.272 41.011 40.800 -0.103 0.000 0.935 126 D HN 0.369 nan 8.370 nan 0.000 0.521 127 A N 1.260 123.947 122.820 -0.222 0.000 2.267 127 A HA 0.203 4.524 4.320 0.000 0.000 0.213 127 A C 2.215 179.381 177.584 -0.697 0.000 1.192 127 A CA -0.275 51.508 52.037 -0.424 0.000 0.851 127 A CB -0.489 18.302 19.000 -0.347 0.000 0.881 127 A HN 0.338 nan 8.150 nan 0.000 0.494 128 I N -3.168 117.222 120.570 -0.299 0.000 2.703 128 I HA 0.102 4.272 4.170 0.000 0.000 0.259 128 I C -1.140 174.759 176.117 -0.363 0.000 1.151 128 I CA 0.263 61.525 61.300 -0.063 0.000 1.470 128 I CB -1.203 37.014 38.000 0.361 0.000 1.112 128 I HN -0.048 nan 8.210 nan 0.000 0.437 129 P HA -0.007 nan 4.420 nan 0.000 0.226 129 P C 1.438 178.341 177.300 -0.661 0.000 1.153 129 P CA 1.533 63.891 63.100 -1.237 0.000 0.777 129 P CB 0.099 31.285 31.700 -0.856 0.000 0.794 130 A N -2.103 120.424 122.820 -0.488 0.000 2.081 130 A HA -0.031 4.289 4.320 0.000 0.000 0.214 130 A C 1.646 179.136 177.584 -0.157 0.000 1.158 130 A CA 0.632 52.469 52.037 -0.333 0.000 0.724 130 A CB -1.250 17.521 19.000 -0.381 0.000 0.826 130 A HN 0.200 nan 8.150 nan 0.000 0.463 131 Y N -0.551 119.706 120.300 -0.071 0.000 2.517 131 Y HA 0.058 4.608 4.550 0.000 0.000 0.281 131 Y C 2.605 178.533 175.900 0.046 0.000 1.125 131 Y CA -0.139 57.983 58.100 0.036 0.000 1.283 131 Y CB -0.182 38.385 38.460 0.179 0.000 1.042 131 Y HN 0.391 nan 8.280 nan 0.000 0.547 132 G N 2.126 110.996 108.800 0.117 0.000 2.624 132 G HA2 -0.297 3.663 3.960 0.000 0.000 0.221 132 G HA3 -0.297 3.663 3.960 0.000 0.000 0.221 132 G C -0.821 174.153 174.900 0.123 0.000 1.169 132 G CA 1.251 46.437 45.100 0.143 0.000 0.771 132 G HN 0.289 nan 8.290 nan 0.000 0.598 133 P HA -0.085 nan 4.420 nan 0.000 0.215 133 P C 1.988 179.332 177.300 0.074 0.000 1.157 133 P CA 1.024 64.167 63.100 0.071 0.000 0.874 133 P CB -0.154 31.577 31.700 0.051 0.000 0.790 134 I N -2.185 118.440 120.570 0.092 0.000 2.361 134 I HA -0.240 3.930 4.170 0.000 0.000 0.251 134 I C 2.359 178.502 176.117 0.044 0.000 1.133 134 I CA 1.410 62.755 61.300 0.075 0.000 1.413 134 I CB -0.666 37.395 38.000 0.103 0.000 1.073 134 I HN -0.051 nan 8.210 nan 0.000 0.424 135 M N 0.328 119.965 119.600 0.061 0.000 2.067 135 M HA -0.200 4.280 4.480 0.000 0.000 0.260 135 M C 2.214 178.480 176.300 -0.057 0.000 1.069 135 M CA 1.934 57.236 55.300 0.004 0.000 1.117 135 M CB -0.782 31.845 32.600 0.046 0.000 1.334 135 M HN 0.163 nan 8.290 nan 0.000 0.407 136 E N 0.532 120.716 120.200 -0.028 0.000 2.070 136 E HA -0.262 4.088 4.350 0.000 0.000 0.197 136 E C 1.918 178.452 176.600 -0.111 0.000 1.004 136 E CA 1.763 58.101 56.400 -0.103 0.000 0.805 136 E CB -0.264 29.468 29.700 0.055 0.000 0.744 136 E HN 0.519 nan 8.360 nan 0.000 0.451 137 E N 0.748 120.946 120.200 -0.004 0.000 2.049 137 E HA -0.263 4.087 4.350 0.000 0.000 0.198 137 E C 2.026 178.603 176.600 -0.039 0.000 1.007 137 E CA 1.213 57.620 56.400 0.012 0.000 0.809 137 E CB 0.110 29.818 29.700 0.013 0.000 0.749 137 E HN 0.130 nan 8.360 nan 0.000 0.450 138 E N 0.059 120.219 120.200 -0.067 0.000 2.106 138 E HA -0.163 4.187 4.350 0.000 0.000 0.192 138 E C 1.879 178.391 176.600 -0.147 0.000 0.984 138 E CA 0.917 57.261 56.400 -0.093 0.000 0.806 138 E CB -0.200 29.452 29.700 -0.080 0.000 0.750 138 E HN 0.389 nan 8.360 nan 0.000 0.458 139 A N 1.587 124.287 122.820 -0.200 0.000 1.835 139 A HA -0.189 4.131 4.320 0.000 0.000 0.215 139 A C 1.930 179.370 177.584 -0.241 0.000 1.199 139 A CA 1.447 53.320 52.037 -0.273 0.000 0.615 139 A CB -0.935 17.841 19.000 -0.373 0.000 0.838 139 A HN 0.247 nan 8.150 nan 0.000 0.444 140 H N -0.160 118.855 119.070 -0.091 0.000 2.489 140 H HA -0.015 4.541 4.556 0.000 0.000 0.295 140 H C 2.289 177.555 175.328 -0.103 0.000 1.082 140 H CA 1.142 57.137 56.048 -0.089 0.000 1.295 140 H CB -0.554 29.173 29.762 -0.059 0.000 1.380 140 H HN 0.526 nan 8.280 nan 0.000 0.548 141 A N 0.403 123.215 122.820 -0.015 0.000 2.066 141 A HA -0.036 4.284 4.320 0.000 0.000 0.218 141 A C 2.346 179.852 177.584 -0.129 0.000 1.157 141 A CA 0.553 52.559 52.037 -0.053 0.000 0.670 141 A CB -0.333 18.630 19.000 -0.061 0.000 0.804 141 A HN 0.194 nan 8.150 nan 0.000 0.453 142 L N -1.105 119.977 121.223 -0.236 0.000 2.179 142 L HA -0.010 4.330 4.340 0.000 0.000 0.208 142 L C 2.523 179.136 176.870 -0.427 0.000 1.096 142 L CA 1.930 56.464 54.840 -0.509 0.000 0.779 142 L CB -0.707 40.922 42.059 -0.716 0.000 0.922 142 L HN 0.289 nan 8.230 nan 0.000 0.443 143 T N -0.899 113.550 114.554 -0.176 0.000 2.881 143 T HA -0.146 4.204 4.350 0.000 0.000 0.270 143 T C 1.659 176.408 174.700 0.080 0.000 1.068 143 T CA 1.407 63.495 62.100 -0.019 0.000 1.131 143 T CB 0.040 68.889 68.868 -0.032 0.000 0.871 143 T HN 0.422 nan 8.240 nan 0.000 0.479 144 E N 0.231 120.452 120.200 0.037 0.000 2.099 144 E HA 0.096 4.446 4.350 0.000 0.000 0.191 144 E C 2.364 179.036 176.600 0.120 0.000 0.962 144 E CA 0.154 56.602 56.400 0.079 0.000 0.826 144 E CB -0.039 29.682 29.700 0.035 0.000 0.788 144 E HN 0.221 nan 8.360 nan 0.000 0.461 145 R N 0.302 120.838 120.500 0.060 0.000 2.119 145 R HA -0.144 4.196 4.340 0.000 0.000 0.246 145 R C -0.078 176.414 176.300 0.320 0.000 1.146 145 R CA 1.113 57.280 56.100 0.111 0.000 0.962 145 R CB 0.064 30.363 30.300 -0.003 0.000 0.863 145 R HN 0.035 nan 8.270 nan 0.000 0.442 146 W N 0.951 122.339 121.300 0.146 0.000 2.365 146 W HA 0.369 5.029 4.660 0.000 0.000 0.316 146 W C -0.256 176.344 176.519 0.135 0.000 1.164 146 W CA -0.720 56.706 57.345 0.134 0.000 1.204 146 W CB 0.876 30.454 29.460 0.197 0.000 1.213 146 W HN 0.095 nan 8.180 nan 0.000 0.539 147 Q N 2.231 122.162 119.800 0.218 0.000 2.413 147 Q HA 0.433 4.773 4.340 0.000 0.000 0.276 147 Q C -2.351 173.572 176.000 -0.128 0.000 1.099 147 Q CA -2.275 53.582 55.803 0.091 0.000 0.814 147 Q CB 1.560 30.356 28.738 0.096 0.000 1.379 147 Q HN 0.046 nan 8.270 nan 0.000 0.436 148 P HA 0.065 nan 4.420 nan 0.000 0.267 148 P C 0.756 177.972 177.300 -0.140 0.000 1.200 148 P CA 1.314 64.265 63.100 -0.248 0.000 0.772 148 P CB 0.416 32.035 31.700 -0.136 0.000 0.855 149 G N 1.444 110.155 108.800 -0.148 0.000 2.417 149 G HA2 -0.276 3.684 3.960 0.000 0.000 0.233 149 G HA3 -0.276 3.684 3.960 0.000 0.000 0.233 149 G C 0.288 175.134 174.900 -0.090 0.000 1.103 149 G CA 0.106 45.149 45.100 -0.096 0.000 0.647 149 G HN 0.697 nan 8.290 nan 0.000 0.512 150 K N 2.367 122.711 120.400 -0.093 0.000 2.234 150 K HA 0.500 4.820 4.320 0.000 0.000 0.282 150 K C 0.879 177.405 176.600 -0.124 0.000 1.039 150 K CA 0.325 56.562 56.287 -0.083 0.000 0.928 150 K CB 0.519 32.989 32.500 -0.049 0.000 1.039 150 K HN 0.402 nan 8.250 nan 0.000 0.470 151 T N 0.078 114.562 114.554 -0.117 0.000 2.919 151 T HA 0.198 4.548 4.350 0.000 0.000 0.302 151 T C 0.095 174.667 174.700 -0.212 0.000 1.031 151 T CA -0.852 61.158 62.100 -0.150 0.000 1.127 151 T CB 0.900 69.698 68.868 -0.116 0.000 0.952 151 T HN 0.181 nan 8.240 nan 0.000 0.540 152 V N 3.576 123.299 119.914 -0.319 0.000 2.439 152 V HA 0.276 4.396 4.120 0.000 0.000 0.282 152 V C 0.509 176.411 176.094 -0.320 0.000 1.039 152 V CA -0.805 61.203 62.300 -0.488 0.000 0.913 152 V CB 1.279 32.518 31.823 -0.974 0.000 0.983 152 V HN 0.982 nan 8.190 nan 0.000 0.460 153 D N 3.794 124.060 120.400 -0.224 0.000 2.422 153 D HA 0.374 5.014 4.640 0.000 0.000 0.227 153 D C 0.999 177.223 176.300 -0.127 0.000 1.190 153 D CA 0.255 54.170 54.000 -0.141 0.000 0.905 153 D CB 1.509 42.262 40.800 -0.079 0.000 1.034 153 D HN 0.594 nan 8.370 nan 0.000 0.507 154 A N 3.351 126.074 122.820 -0.161 0.000 1.869 154 A HA -0.245 4.075 4.320 0.000 0.000 0.218 154 A C 2.137 179.682 177.584 -0.066 0.000 1.203 154 A CA 2.152 54.107 52.037 -0.137 0.000 0.638 154 A CB -0.828 18.062 19.000 -0.183 0.000 0.831 154 A HN 0.584 nan 8.150 nan 0.000 0.450 155 T N -0.644 113.862 114.554 -0.079 0.000 2.665 155 T HA -0.176 4.174 4.350 0.000 0.000 0.268 155 T C 2.293 177.010 174.700 0.028 0.000 1.035 155 T CA 1.913 63.987 62.100 -0.044 0.000 1.151 155 T CB -0.416 68.408 68.868 -0.074 0.000 0.862 155 T HN 0.524 nan 8.240 nan 0.000 0.438 156 S N 0.139 115.847 115.700 0.014 0.000 2.345 156 S HA -0.094 4.376 4.470 0.000 0.000 0.220 156 S C 2.118 176.798 174.600 0.133 0.000 1.031 156 S CA 1.262 59.495 58.200 0.055 0.000 0.996 156 S CB -0.236 62.976 63.200 0.021 0.000 0.882 156 S HN 0.390 nan 8.310 nan 0.000 0.445 157 E N 0.673 120.950 120.200 0.130 0.000 2.152 157 E HA 0.070 4.420 4.350 0.000 0.000 0.192 157 E C 2.250 179.001 176.600 0.251 0.000 0.983 157 E CA 0.837 57.380 56.400 0.239 0.000 0.818 157 E CB -0.155 29.742 29.700 0.329 0.000 0.758 157 E HN 0.380 nan 8.360 nan 0.000 0.467 158 S N -0.335 115.477 115.700 0.186 0.000 2.387 158 S HA -0.069 4.401 4.470 0.000 0.000 0.226 158 S C 1.548 176.219 174.600 0.118 0.000 1.026 158 S CA 0.484 58.768 58.200 0.141 0.000 0.972 158 S CB -0.298 62.944 63.200 0.069 0.000 0.814 158 S HN 0.307 nan 8.310 nan 0.000 0.477 159 F N 2.480 122.444 119.950 0.024 0.000 2.216 159 F HA -0.026 4.501 4.527 0.000 0.000 0.300 159 F C 2.378 178.197 175.800 0.031 0.000 1.085 159 F CA 1.209 59.221 58.000 0.021 0.000 1.326 159 F CB -0.081 38.924 39.000 0.009 0.000 1.027 159 F HN 0.027 nan 8.300 nan 0.000 0.497 160 R N -0.142 120.455 120.500 0.163 0.000 2.057 160 R HA -0.105 4.235 4.340 0.000 0.000 0.229 160 R C 2.087 178.386 176.300 -0.002 0.000 1.136 160 R CA 1.803 57.957 56.100 0.090 0.000 0.952 160 R CB -0.538 29.839 30.300 0.129 0.000 0.848 160 R HN 0.218 nan 8.270 nan 0.000 0.430 161 V N 1.410 121.327 119.914 0.006 0.000 2.469 161 V HA -0.250 3.870 4.120 0.000 0.000 0.251 161 V C 2.524 178.573 176.094 -0.075 0.000 1.064 161 V CA 1.885 64.162 62.300 -0.039 0.000 1.066 161 V CB -0.999 30.798 31.823 -0.043 0.000 0.667 161 V HN 0.505 nan 8.190 nan 0.000 0.461 162 A N 0.237 122.988 122.820 -0.116 0.000 1.858 162 A HA -0.138 4.182 4.320 0.000 0.000 0.216 162 A C 2.406 179.889 177.584 -0.168 0.000 1.190 162 A CA 2.135 54.073 52.037 -0.166 0.000 0.617 162 A CB -0.754 18.078 19.000 -0.280 0.000 0.827 162 A HN 0.345 nan 8.150 nan 0.000 0.443 163 V N 0.535 120.309 119.914 -0.233 0.000 2.295 163 V HA -0.294 3.826 4.120 0.000 0.000 0.246 163 V C 2.633 178.697 176.094 -0.050 0.000 1.049 163 V CA 2.267 64.473 62.300 -0.156 0.000 1.024 163 V CB -0.990 30.751 31.823 -0.136 0.000 0.648 163 V HN 0.544 nan 8.190 nan 0.000 0.447 164 R N -0.101 120.380 120.500 -0.031 0.000 2.081 164 R HA -0.102 4.238 4.340 0.000 0.000 0.235 164 R C 2.231 178.541 176.300 0.016 0.000 1.131 164 R CA 1.445 57.549 56.100 0.006 0.000 0.960 164 R CB -0.747 29.550 30.300 -0.005 0.000 0.856 164 R HN 0.436 nan 8.270 nan 0.000 0.436 165 V N 1.450 121.361 119.914 -0.005 0.000 2.307 165 V HA -0.225 3.895 4.120 0.000 0.000 0.245 165 V C 2.586 178.750 176.094 0.116 0.000 1.045 165 V CA 1.962 64.272 62.300 0.016 0.000 1.024 165 V CB -0.849 30.939 31.823 -0.058 0.000 0.651 165 V HN 0.392 nan 8.190 nan 0.000 0.449 166 A N 0.266 123.163 122.820 0.129 0.000 1.851 166 A HA -0.167 4.153 4.320 0.000 0.000 0.216 166 A C 2.435 180.046 177.584 0.045 0.000 1.195 166 A CA 2.481 54.633 52.037 0.191 0.000 0.622 166 A CB -1.028 18.046 19.000 0.124 0.000 0.831 166 A HN 0.581 nan 8.150 nan 0.000 0.444 167 A N -0.609 122.221 122.820 0.016 0.000 1.902 167 A HA -0.140 4.180 4.320 0.000 0.000 0.217 167 A C 2.251 179.829 177.584 -0.011 0.000 1.181 167 A CA 1.516 53.546 52.037 -0.012 0.000 0.623 167 A CB -0.435 18.568 19.000 0.004 0.000 0.818 167 A HN 0.544 nan 8.150 nan 0.000 0.443 168 R N -1.381 119.144 120.500 0.041 0.000 2.153 168 R HA -0.039 4.301 4.340 0.000 0.000 0.218 168 R C 1.985 178.289 176.300 0.007 0.000 1.072 168 R CA 1.193 57.340 56.100 0.078 0.000 0.990 168 R CB -0.428 29.967 30.300 0.159 0.000 0.889 168 R HN 0.608 nan 8.270 nan 0.000 0.452 169 C N 0.095 119.354 119.300 -0.069 0.000 2.519 169 C HA 0.130 4.590 4.460 0.000 0.000 0.281 169 C C 2.280 176.953 174.990 -0.527 0.000 1.331 169 C CA 0.116 58.967 59.018 -0.277 0.000 1.725 169 C CB -0.440 27.098 27.740 -0.337 0.000 2.079 169 C HN 0.391 nan 8.230 nan 0.000 0.496 170 L N 0.345 121.282 121.223 -0.477 0.000 2.478 170 L HA 0.169 4.509 4.340 0.000 0.000 0.223 170 L C -0.127 176.611 176.870 -0.219 0.000 1.140 170 L CA 0.956 55.532 54.840 -0.441 0.000 0.842 170 L CB -0.328 41.494 42.059 -0.396 0.000 0.953 170 L HN 0.325 nan 8.230 nan 0.000 0.452 171 L N -0.411 120.719 121.223 -0.154 0.000 2.493 171 L HA 0.510 4.851 4.340 0.000 0.000 0.265 171 L C -0.835 175.972 176.870 -0.104 0.000 0.954 171 L CA -0.643 54.130 54.840 -0.113 0.000 0.844 171 L CB 2.101 44.096 42.059 -0.107 0.000 1.302 171 L HN -0.065 nan 8.230 nan 0.000 0.405 172 R N 1.313 121.750 120.500 -0.106 0.000 2.621 172 R HA 0.869 5.209 4.340 0.000 0.000 0.292 172 R C 0.124 176.304 176.300 -0.200 0.000 0.969 172 R CA -0.315 55.714 56.100 -0.118 0.000 0.887 172 R CB 2.381 32.662 30.300 -0.032 0.000 1.180 172 R HN 0.901 nan 8.270 nan 0.000 0.450 173 G N 1.336 109.912 108.800 -0.374 0.000 1.894 173 G HA2 -0.173 3.787 3.960 0.000 0.000 0.076 173 G HA3 -0.173 3.787 3.960 0.000 0.000 0.076 173 G C -1.242 173.280 174.900 -0.631 0.000 0.954 173 G CA -0.845 44.039 45.100 -0.361 0.000 1.214 173 G HN 0.453 nan 8.290 nan 0.000 0.409 174 Q N 1.097 120.657 119.800 -0.401 0.000 2.296 174 Q HA 0.415 4.755 4.340 0.000 0.000 0.263 174 Q C -1.083 174.685 176.000 -0.387 0.000 1.026 174 Q CA -0.101 55.527 55.803 -0.293 0.000 0.912 174 Q CB 0.901 29.562 28.738 -0.128 0.000 1.198 174 Q HN 0.439 nan 8.270 nan 0.000 0.407 175 Y N 2.029 122.329 120.300 -0.001 0.000 2.544 175 Y HA -0.035 4.515 4.550 -0.000 0.000 0.330 175 Y C 1.089 176.989 175.900 -0.000 0.000 1.136 175 Y CA 0.233 58.333 58.100 -0.001 0.000 1.417 175 Y CB 0.519 38.980 38.460 0.001 0.000 1.229 175 Y HN 0.582 nan 8.280 nan 0.000 0.532 176 M N 1.188 120.870 119.600 0.136 0.000 2.493 176 M HA 0.088 4.568 4.480 0.000 0.000 0.244 176 M C 0.582 176.947 176.300 0.108 0.000 1.182 176 M CA -0.099 55.250 55.300 0.081 0.000 0.981 176 M CB -0.150 32.468 32.600 0.030 0.000 1.551 176 M HN 0.558 nan 8.290 nan 0.000 0.476 177 D N 2.162 122.659 120.400 0.161 0.000 2.163 177 D HA -0.252 4.388 4.640 0.000 0.000 0.349 177 D C 1.483 177.826 176.300 0.071 0.000 1.476 177 D CA 1.661 55.725 54.000 0.106 0.000 1.265 177 D CB -0.067 40.781 40.800 0.080 0.000 2.179 177 D HN 0.422 nan 8.370 nan 0.000 0.685 178 E N -0.604 119.631 120.200 0.059 0.000 2.299 178 E HA -0.004 4.346 4.350 0.000 0.000 0.193 178 E C 2.105 178.739 176.600 0.055 0.000 0.998 178 E CA 0.039 56.472 56.400 0.055 0.000 0.851 178 E CB 0.217 29.945 29.700 0.046 0.000 0.795 178 E HN 0.118 nan 8.360 nan 0.000 0.492 179 R N 0.205 120.736 120.500 0.052 0.000 2.070 179 R HA -0.157 4.183 4.340 0.000 0.000 0.233 179 R C 2.225 178.552 176.300 0.045 0.000 1.137 179 R CA 1.425 57.550 56.100 0.043 0.000 0.945 179 R CB -0.246 30.076 30.300 0.038 0.000 0.845 179 R HN 0.154 nan 8.270 nan 0.000 0.430 180 A N 1.104 123.952 122.820 0.047 0.000 1.892 180 A HA -0.256 4.064 4.320 0.000 0.000 0.218 180 A C 1.907 179.540 177.584 0.082 0.000 1.188 180 A CA 1.976 54.040 52.037 0.045 0.000 0.631 180 A CB -0.606 18.414 19.000 0.033 0.000 0.822 180 A HN 0.518 nan 8.150 nan 0.000 0.447 181 E N -0.850 119.409 120.200 0.097 0.000 2.049 181 E HA -0.266 4.084 4.350 0.000 0.000 0.198 181 E C 2.331 179.037 176.600 0.178 0.000 1.007 181 E CA 1.557 58.056 56.400 0.165 0.000 0.809 181 E CB -0.266 29.516 29.700 0.137 0.000 0.749 181 E HN 0.611 nan 8.360 nan 0.000 0.450 182 R N 0.914 121.471 120.500 0.095 0.000 2.083 182 R HA -0.177 4.163 4.340 0.000 0.000 0.237 182 R C 2.431 178.745 176.300 0.022 0.000 1.137 182 R CA 1.419 57.547 56.100 0.047 0.000 0.951 182 R CB -0.328 29.990 30.300 0.029 0.000 0.851 182 R HN 0.162 nan 8.270 nan 0.000 0.434 183 L N -0.213 121.029 121.223 0.030 0.000 1.989 183 L HA -0.267 4.073 4.340 0.000 0.000 0.211 183 L C 2.785 179.658 176.870 0.006 0.000 1.071 183 L CA 1.392 56.236 54.840 0.006 0.000 0.749 183 L CB -0.893 41.170 42.059 0.006 0.000 0.890 183 L HN 0.327 nan 8.230 nan 0.000 0.431 184 C N -0.673 118.684 119.300 0.094 0.000 2.410 184 C HA -0.098 4.362 4.460 0.000 0.000 0.281 184 C C 2.894 177.898 174.990 0.023 0.000 1.318 184 C CA 0.408 59.549 59.018 0.205 0.000 1.776 184 C CB -0.629 27.382 27.740 0.453 0.000 1.942 184 C HN 0.342 nan 8.230 nan 0.000 0.508 185 V N 0.979 120.836 119.914 -0.094 0.000 2.255 185 V HA -0.146 3.974 4.120 0.000 0.000 0.243 185 V C 2.705 178.606 176.094 -0.322 0.000 1.038 185 V CA 2.159 64.218 62.300 -0.403 0.000 1.008 185 V CB -1.244 30.460 31.823 -0.197 0.000 0.645 185 V HN 0.528 nan 8.190 nan 0.000 0.449 186 A N -0.790 121.916 122.820 -0.190 0.000 1.986 186 A HA -0.227 4.093 4.320 0.000 0.000 0.220 186 A C 2.240 179.681 177.584 -0.239 0.000 1.171 186 A CA 2.045 53.978 52.037 -0.174 0.000 0.640 186 A CB -0.541 18.392 19.000 -0.111 0.000 0.811 186 A HN 0.502 nan 8.150 nan 0.000 0.451 187 L N -1.256 119.803 121.223 -0.274 0.000 2.068 187 L HA -0.078 4.262 4.340 0.000 0.000 0.204 187 L C 3.021 179.491 176.870 -0.668 0.000 1.076 187 L CA 1.010 55.589 54.840 -0.436 0.000 0.753 187 L CB -0.407 41.467 42.059 -0.309 0.000 0.910 187 L HN 0.413 nan 8.230 nan 0.000 0.439 188 A N -0.423 122.135 122.820 -0.437 0.000 1.978 188 A HA -0.250 4.071 4.320 0.000 0.000 0.220 188 A C 2.282 179.728 177.584 -0.229 0.000 1.170 188 A CA 2.301 54.170 52.037 -0.279 0.000 0.636 188 A CB -0.967 17.819 19.000 -0.356 0.000 0.810 188 A HN 0.585 nan 8.150 nan 0.000 0.448 189 T N -3.416 110.973 114.554 -0.274 0.000 2.985 189 T HA -0.004 4.346 4.350 0.000 0.000 0.266 189 T C 1.616 176.231 174.700 -0.142 0.000 1.076 189 T CA 1.132 63.129 62.100 -0.171 0.000 1.135 189 T CB -0.477 68.292 68.868 -0.164 0.000 0.890 189 T HN 0.058 nan 8.240 nan 0.000 0.480 190 V N 0.610 120.373 119.914 -0.251 0.000 2.407 190 V HA -0.049 4.071 4.120 0.000 0.000 0.248 190 V C 2.286 178.359 176.094 -0.035 0.000 1.055 190 V CA 1.605 63.787 62.300 -0.197 0.000 1.049 190 V CB -0.912 30.717 31.823 -0.323 0.000 0.662 190 V HN 0.515 nan 8.190 nan 0.000 0.455 191 F N -0.278 119.663 119.950 -0.015 0.000 2.060 191 F HA -0.160 4.367 4.527 -0.000 0.000 0.295 191 F C 2.747 178.545 175.800 -0.002 0.000 1.120 191 F CA 1.146 59.145 58.000 -0.001 0.000 1.205 191 F CB -0.328 38.678 39.000 0.009 0.000 0.986 191 F HN -0.017 nan 8.300 nan 0.000 0.470 192 R N 0.501 121.113 120.500 0.186 0.000 2.132 192 R HA -0.067 4.273 4.340 0.000 0.000 0.233 192 R C 0.842 177.182 176.300 0.067 0.000 1.125 192 R CA 1.509 57.666 56.100 0.096 0.000 0.914 192 R CB -1.064 29.262 30.300 0.044 0.000 0.845 192 R HN 0.409 nan 8.270 nan 0.000 0.431 219 A N 0.006 122.826 122.820 0.000 0.000 1.984 219 A HA 0.251 4.572 4.320 0.000 0.000 0.203 219 A C 2.023 179.610 177.584 0.005 0.000 1.292 219 A CA 0.220 52.252 52.037 -0.009 0.000 0.782 219 A CB -0.241 18.735 19.000 -0.041 0.000 0.924 219 A HN 0.107 nan 8.150 nan 0.000 0.475 220 L N 0.041 121.279 121.223 0.026 0.000 2.012 220 L HA -0.239 4.101 4.340 0.000 0.000 0.210 220 L C 3.098 180.069 176.870 0.168 0.000 1.073 220 L CA 1.378 56.267 54.840 0.081 0.000 0.748 220 L CB -0.678 41.465 42.059 0.140 0.000 0.891 220 L HN 0.437 nan 8.230 nan 0.000 0.431 221 A N -0.396 122.516 122.820 0.153 0.000 1.892 221 A HA -0.300 4.020 4.320 0.000 0.000 0.218 221 A C 2.112 179.774 177.584 0.131 0.000 1.188 221 A CA 2.219 54.354 52.037 0.162 0.000 0.631 221 A CB -0.749 18.306 19.000 0.092 0.000 0.822 221 A HN 0.441 nan 8.150 nan 0.000 0.447 222 D N -0.584 119.858 120.400 0.069 0.000 2.144 222 D HA -0.141 4.499 4.640 0.000 0.000 0.199 222 D C 1.959 178.272 176.300 0.022 0.000 0.984 222 D CA 1.676 55.703 54.000 0.044 0.000 0.834 222 D CB -0.060 40.755 40.800 0.025 0.000 0.955 222 D HN 0.434 nan 8.370 nan 0.000 0.465 223 L N 0.316 121.524 121.223 -0.026 0.000 2.046 223 L HA -0.142 4.198 4.340 0.000 0.000 0.208 223 L C 2.180 178.952 176.870 -0.163 0.000 1.077 223 L CA 1.740 56.507 54.840 -0.122 0.000 0.747 223 L CB -0.624 41.314 42.059 -0.202 0.000 0.896 223 L HN 0.042 nan 8.230 nan 0.000 0.432 224 H N -0.497 118.635 119.070 0.104 0.000 2.395 224 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 224 H C 2.339 177.799 175.328 0.221 0.000 1.070 224 H CA 1.857 58.045 56.048 0.233 0.000 1.356 224 H CB -0.124 29.770 29.762 0.220 0.000 1.401 224 H HN 0.372 nan 8.280 nan 0.000 0.524 225 L N 0.341 121.699 121.223 0.224 0.000 1.989 225 L HA -0.196 4.144 4.340 0.000 0.000 0.211 225 L C 2.610 179.536 176.870 0.093 0.000 1.071 225 L CA 1.100 56.023 54.840 0.139 0.000 0.749 225 L CB -0.357 41.757 42.059 0.093 0.000 0.890 225 L HN 0.125 nan 8.230 nan 0.000 0.431 226 L N -1.580 119.673 121.223 0.051 0.000 2.056 226 L HA -0.198 4.142 4.340 0.000 0.000 0.207 226 L C 2.303 179.166 176.870 -0.012 0.000 1.078 226 L CA 0.824 55.673 54.840 0.014 0.000 0.749 226 L CB -0.097 41.961 42.059 -0.002 0.000 0.901 226 L HN 0.042 nan 8.230 nan 0.000 0.433 227 V N -0.520 119.362 119.914 -0.053 0.000 2.392 227 V HA -0.318 3.802 4.120 0.000 0.000 0.249 227 V C 2.136 178.195 176.094 -0.059 0.000 1.059 227 V CA 1.933 64.140 62.300 -0.155 0.000 1.051 227 V CB -0.542 31.010 31.823 -0.451 0.000 0.658 227 V HN 0.481 nan 8.190 nan 0.000 0.455 228 D N -0.117 120.347 120.400 0.108 0.000 2.077 228 D HA -0.134 4.506 4.640 0.000 0.000 0.196 228 D C 2.283 178.632 176.300 0.080 0.000 0.986 228 D CA 1.284 55.397 54.000 0.188 0.000 0.829 228 D CB -0.144 40.796 40.800 0.234 0.000 0.983 228 D HN 0.509 nan 8.370 nan 0.000 0.453 229 E N 0.137 120.373 120.200 0.060 0.000 2.147 229 E HA -0.187 4.163 4.350 0.000 0.000 0.199 229 E C 2.330 178.934 176.600 0.006 0.000 1.005 229 E CA 0.686 57.104 56.400 0.030 0.000 0.810 229 E CB -0.079 29.637 29.700 0.026 0.000 0.736 229 E HN 0.385 nan 8.360 nan 0.000 0.460 230 I N 0.608 121.172 120.570 -0.009 0.000 2.353 230 I HA -0.232 3.938 4.170 0.000 0.000 0.248 230 I C 2.411 178.509 176.117 -0.032 0.000 1.119 230 I CA 0.781 62.059 61.300 -0.036 0.000 1.417 230 I CB -0.143 37.823 38.000 -0.057 0.000 1.078 230 I HN 0.102 nan 8.210 nan 0.000 0.421 231 I N 0.949 121.510 120.570 -0.014 0.000 2.226 231 I HA -0.291 3.879 4.170 0.000 0.000 0.245 231 I C 2.737 178.853 176.117 -0.001 0.000 1.100 231 I CA 1.325 62.622 61.300 -0.006 0.000 1.374 231 I CB -0.262 37.752 38.000 0.022 0.000 1.057 231 I HN 0.191 nan 8.210 nan 0.000 0.413 232 A N 0.875 123.700 122.820 0.009 0.000 2.070 232 A HA -0.223 4.097 4.320 0.000 0.000 0.220 232 A C 2.090 179.671 177.584 -0.005 0.000 1.159 232 A CA 1.820 53.862 52.037 0.007 0.000 0.656 232 A CB -0.593 18.416 19.000 0.015 0.000 0.800 232 A HN 0.680 nan 8.150 nan 0.000 0.453 233 E N -0.708 119.483 120.200 -0.016 0.000 2.190 233 E HA -0.079 4.271 4.350 0.000 0.000 0.191 233 E C 2.045 178.627 176.600 -0.031 0.000 0.978 233 E CA 0.602 56.986 56.400 -0.025 0.000 0.839 233 E CB -0.314 29.364 29.700 -0.037 0.000 0.787 233 E HN 0.571 nan 8.360 nan 0.000 0.473 234 R N 1.100 121.579 120.500 -0.035 0.000 2.235 234 R HA 0.036 4.376 4.340 0.000 0.000 0.213 234 R C 2.095 178.381 176.300 -0.023 0.000 1.059 234 R CA 0.399 56.478 56.100 -0.035 0.000 0.997 234 R CB 0.040 30.316 30.300 -0.040 0.000 0.884 234 R HN -0.003 nan 8.270 nan 0.000 0.462 235 R N 0.178 120.668 120.500 -0.016 0.000 2.120 235 R HA -0.081 4.259 4.340 0.000 0.000 0.234 235 R C 1.903 178.196 176.300 -0.010 0.000 1.123 235 R CA 1.444 57.538 56.100 -0.010 0.000 0.975 235 R CB -0.242 30.055 30.300 -0.004 0.000 0.866 235 R HN 0.282 nan 8.270 nan 0.000 0.446 236 A N -0.597 122.215 122.820 -0.012 0.000 1.830 236 A HA -0.089 4.231 4.320 0.000 0.000 0.214 236 A C 0.953 178.530 177.584 -0.012 0.000 1.218 236 A CA 1.625 53.655 52.037 -0.011 0.000 0.628 236 A CB -0.532 18.461 19.000 -0.012 0.000 0.860 236 A HN 0.268 nan 8.150 nan 0.000 0.454 237 S N -1.371 114.320 115.700 -0.015 0.000 2.756 237 S HA 0.528 4.998 4.470 0.000 0.000 0.303 237 S C -0.128 174.460 174.600 -0.020 0.000 1.135 237 S CA 0.088 58.279 58.200 -0.015 0.000 1.066 237 S CB 0.937 64.130 63.200 -0.013 0.000 1.008 237 S HN 1.085 nan 8.310 nan 0.000 0.482 238 G N 4.017 112.805 108.800 -0.020 0.000 4.637 238 G HA2 0.239 4.199 3.960 0.000 0.000 0.294 238 G HA3 0.239 4.199 3.960 0.000 0.000 0.294 238 G C 0.627 175.514 174.900 -0.022 0.000 1.215 238 G CA -0.547 44.539 45.100 -0.023 0.000 0.943 238 G HN 0.746 nan 8.290 nan 0.000 0.572 239 Q N 0.814 120.602 119.800 -0.019 0.000 1.861 239 Q HA -0.187 4.153 4.340 0.000 0.000 0.242 239 Q C 1.940 177.927 176.000 -0.023 0.000 1.025 239 Q CA 1.444 57.235 55.803 -0.019 0.000 0.886 239 Q CB -0.179 28.549 28.738 -0.017 0.000 0.969 239 Q HN 0.324 nan 8.270 nan 0.000 0.418 240 K N 0.598 120.984 120.400 -0.024 0.000 2.418 240 K HA 0.058 4.378 4.320 0.000 0.000 0.195 240 K C -1.464 175.118 176.600 -0.031 0.000 1.035 240 K CA -0.584 55.685 56.287 -0.030 0.000 1.003 240 K CB -0.406 32.075 32.500 -0.031 0.000 0.793 240 K HN 0.083 nan 8.250 nan 0.000 0.494 241 P HA -0.114 nan 4.420 nan 0.000 0.225 241 P C -0.517 176.767 177.300 -0.026 0.000 1.054 241 P CA 0.710 63.798 63.100 -0.020 0.000 1.244 241 P CB -0.053 31.632 31.700 -0.025 0.000 1.310 242 D N 1.868 122.250 120.400 -0.030 0.000 2.363 242 D HA -0.101 4.539 4.640 0.000 0.000 0.226 242 D C -0.023 176.261 176.300 -0.027 0.000 1.020 242 D CA 0.014 53.982 54.000 -0.053 0.000 0.892 242 D CB -0.185 40.549 40.800 -0.109 0.000 0.900 242 D HN 0.338 nan 8.370 nan 0.000 0.531 243 D N -0.471 119.942 120.400 0.023 0.000 2.319 243 D HA -0.124 4.516 4.640 0.000 0.000 0.235 243 D C 1.733 177.968 176.300 -0.109 0.000 1.304 243 D CA -0.280 53.716 54.000 -0.006 0.000 0.894 243 D CB 0.585 41.356 40.800 -0.048 0.000 1.183 243 D HN 0.101 nan 8.370 nan 0.000 0.472 244 L N -0.110 120.987 121.223 -0.210 0.000 2.017 244 L HA -0.147 4.193 4.340 0.000 0.000 0.208 244 L C 2.202 179.022 176.870 -0.084 0.000 1.073 244 L CA 1.064 55.801 54.840 -0.171 0.000 0.745 244 L CB -0.331 41.617 42.059 -0.186 0.000 0.894 244 L HN 0.575 nan 8.230 nan 0.000 0.432 245 L N -0.476 120.698 121.223 -0.081 0.000 2.051 245 L HA -0.311 4.029 4.340 0.000 0.000 0.214 245 L C 2.372 179.220 176.870 -0.038 0.000 1.076 245 L CA 2.300 57.109 54.840 -0.052 0.000 0.758 245 L CB -0.331 41.693 42.059 -0.059 0.000 0.890 245 L HN 0.313 nan 8.230 nan 0.000 0.433 246 T N -0.917 113.612 114.554 -0.042 0.000 2.985 246 T HA 0.006 4.356 4.350 0.000 0.000 0.266 246 T C 1.739 176.423 174.700 -0.027 0.000 1.076 246 T CA 0.872 62.954 62.100 -0.031 0.000 1.135 246 T CB -0.038 68.811 68.868 -0.032 0.000 0.890 246 T HN 0.539 nan 8.240 nan 0.000 0.480 247 A N 0.810 123.610 122.820 -0.034 0.000 1.969 247 A HA 0.123 4.443 4.320 0.000 0.000 0.218 247 A C 2.159 179.739 177.584 -0.007 0.000 1.169 247 A CA 0.930 52.952 52.037 -0.025 0.000 0.635 247 A CB -0.576 18.402 19.000 -0.037 0.000 0.810 247 A HN 0.478 nan 8.150 nan 0.000 0.445 248 L N -0.917 120.302 121.223 -0.007 0.000 2.313 248 L HA 0.064 4.404 4.340 0.000 0.000 0.214 248 L C 1.781 178.656 176.870 0.008 0.000 1.119 248 L CA 0.504 55.349 54.840 0.008 0.000 0.809 248 L CB -0.073 41.992 42.059 0.009 0.000 0.933 248 L HN 0.370 nan 8.230 nan 0.000 0.449 249 L N -1.103 120.120 121.223 -0.001 0.000 2.591 249 L HA -0.011 4.329 4.340 0.000 0.000 0.228 249 L C 1.041 177.911 176.870 0.001 0.000 1.133 249 L CA 0.416 55.257 54.840 0.001 0.000 0.880 249 L CB 0.111 42.168 42.059 -0.004 0.000 1.033 249 L HN 0.162 nan 8.230 nan 0.000 0.450 250 E N -0.147 120.053 120.200 -0.000 0.000 2.651 250 E HA 0.301 4.651 4.350 0.000 0.000 0.208 250 E C 0.222 176.824 176.600 0.003 0.000 0.997 250 E CA -0.308 56.092 56.400 -0.000 0.000 1.020 250 E CB 0.859 30.556 29.700 -0.005 0.000 1.052 250 E HN 0.338 nan 8.360 nan 0.000 0.465 261 E N 0.631 120.843 120.200 0.019 0.000 2.042 261 E HA -0.049 4.301 4.350 0.000 0.000 0.189 261 E C 1.917 178.538 176.600 0.035 0.000 0.974 261 E CA 0.750 57.163 56.400 0.022 0.000 0.806 261 E CB 0.199 29.905 29.700 0.010 0.000 0.769 261 E HN 0.537 nan 8.360 nan 0.000 0.451 262 Q N 0.188 120.000 119.800 0.021 0.000 2.392 262 Q HA -0.062 4.278 4.340 0.000 0.000 0.203 262 Q C 1.728 177.769 176.000 0.068 0.000 0.917 262 Q CA 0.166 55.983 55.803 0.023 0.000 0.939 262 Q CB 0.313 29.026 28.738 -0.042 0.000 1.063 262 Q HN 0.250 nan 8.270 nan 0.000 0.516 263 E N 0.603 120.836 120.200 0.055 0.000 2.110 263 E HA -0.202 4.148 4.350 0.000 0.000 0.193 263 E C 1.707 178.357 176.600 0.082 0.000 0.988 263 E CA 1.339 57.775 56.400 0.061 0.000 0.804 263 E CB -0.061 29.665 29.700 0.042 0.000 0.745 263 E HN 0.522 nan 8.360 nan 0.000 0.458 264 I N 0.275 120.895 120.570 0.084 0.000 2.163 264 I HA -0.256 3.914 4.170 0.000 0.000 0.240 264 I C 2.842 179.025 176.117 0.111 0.000 1.081 264 I CA 1.403 62.751 61.300 0.079 0.000 1.353 264 I CB -1.191 36.845 38.000 0.061 0.000 1.054 264 I HN 0.221 nan 8.210 nan 0.000 0.407 265 H N 2.083 121.176 119.070 0.038 0.000 2.390 265 H HA -0.209 4.347 4.556 0.000 0.000 0.298 265 H C 1.526 176.897 175.328 0.071 0.000 1.106 265 H CA 2.345 58.425 56.048 0.054 0.000 1.297 265 H CB -0.123 29.677 29.762 0.064 0.000 1.375 265 H HN 0.387 nan 8.280 nan 0.000 0.509 266 D N 0.297 120.876 120.400 0.299 0.000 2.137 266 D HA -0.085 4.555 4.640 0.000 0.000 0.202 266 D C 2.247 178.617 176.300 0.117 0.000 0.970 266 D CA 0.453 54.590 54.000 0.229 0.000 0.837 266 D CB -0.319 40.582 40.800 0.169 0.000 0.981 266 D HN 0.418 nan 8.370 nan 0.000 0.475 267 Q N 0.404 120.257 119.800 0.088 0.000 2.364 267 Q HA -0.043 4.297 4.340 0.000 0.000 0.207 267 Q C 1.935 177.963 176.000 0.046 0.000 0.970 267 Q CA 0.354 56.194 55.803 0.062 0.000 0.888 267 Q CB 0.431 29.203 28.738 0.057 0.000 0.951 267 Q HN 0.152 nan 8.270 nan 0.000 0.469 268 V N -0.766 119.163 119.914 0.025 0.000 2.374 268 V HA -0.149 3.971 4.120 0.000 0.000 0.241 268 V C 2.122 178.202 176.094 -0.023 0.000 1.034 268 V CA 0.869 63.162 62.300 -0.011 0.000 1.037 268 V CB 0.041 31.829 31.823 -0.058 0.000 0.682 268 V HN 0.079 nan 8.190 nan 0.000 0.463 269 V N 0.564 120.451 119.914 -0.044 0.000 2.594 269 V HA -0.216 3.904 4.120 0.000 0.000 0.253 269 V C 2.519 178.631 176.094 0.029 0.000 1.069 269 V CA 1.932 64.211 62.300 -0.036 0.000 1.082 269 V CB -0.839 30.972 31.823 -0.019 0.000 0.680 269 V HN 0.551 nan 8.190 nan 0.000 0.469 270 A N -0.854 121.996 122.820 0.050 0.000 2.072 270 A HA 0.090 4.410 4.320 0.000 0.000 0.216 270 A C 2.087 179.697 177.584 0.042 0.000 1.156 270 A CA 0.926 52.997 52.037 0.056 0.000 0.701 270 A CB -0.215 18.820 19.000 0.060 0.000 0.816 270 A HN 0.508 nan 8.150 nan 0.000 0.458 271 I N -1.517 119.077 120.570 0.039 0.000 2.628 271 I HA -0.034 4.136 4.170 0.000 0.000 0.255 271 I C 2.207 178.351 176.117 0.045 0.000 1.119 271 I CA 0.463 61.787 61.300 0.041 0.000 1.448 271 I CB -0.020 38.021 38.000 0.069 0.000 1.133 271 I HN 0.274 nan 8.210 nan 0.000 0.438 272 L N 0.374 121.619 121.223 0.037 0.000 2.156 272 L HA -0.131 4.209 4.340 0.000 0.000 0.208 272 L C 2.440 179.329 176.870 0.032 0.000 1.095 272 L CA 1.801 56.659 54.840 0.029 0.000 0.770 272 L CB -0.475 41.584 42.059 0.001 0.000 0.914 272 L HN 0.157 nan 8.230 nan 0.000 0.439 273 T N 0.157 114.740 114.554 0.048 0.000 2.614 273 T HA -0.109 4.241 4.350 0.000 0.000 0.263 273 T C -0.372 174.389 174.700 0.103 0.000 1.055 273 T CA 1.949 64.102 62.100 0.090 0.000 1.162 273 T CB -1.079 67.858 68.868 0.115 0.000 0.863 273 T HN 0.241 nan 8.240 nan 0.000 0.414 274 P HA -0.038 nan 4.420 nan 0.000 0.214 274 P C 1.734 179.073 177.300 0.065 0.000 1.163 274 P CA 1.288 64.434 63.100 0.077 0.000 0.883 274 P CB -0.567 31.159 31.700 0.043 0.000 0.788 275 G N -0.784 108.048 108.800 0.053 0.000 2.503 275 G HA2 -0.303 3.657 3.960 0.000 0.000 0.221 275 G HA3 -0.303 3.657 3.960 0.000 0.000 0.221 275 G C 1.682 176.604 174.900 0.036 0.000 1.131 275 G CA 1.377 46.515 45.100 0.064 0.000 0.756 275 G HN 0.229 nan 8.290 nan 0.000 0.572 276 S N -0.165 115.524 115.700 -0.019 0.000 2.345 276 S HA -0.050 4.420 4.470 0.000 0.000 0.219 276 S C 2.110 176.596 174.600 -0.191 0.000 1.031 276 S CA 1.240 59.340 58.200 -0.166 0.000 0.984 276 S CB -0.235 62.781 63.200 -0.307 0.000 0.874 276 S HN 0.642 nan 8.310 nan 0.000 0.451 277 E N 0.528 120.719 120.200 -0.014 0.000 2.153 277 E HA -0.151 4.199 4.350 0.000 0.000 0.194 277 E C 1.683 178.359 176.600 0.127 0.000 0.988 277 E CA 1.440 57.961 56.400 0.200 0.000 0.811 277 E CB -0.060 29.856 29.700 0.360 0.000 0.746 277 E HN 0.438 nan 8.360 nan 0.000 0.466 278 T N 0.820 115.423 114.554 0.083 0.000 2.701 278 T HA -0.139 4.211 4.350 0.000 0.000 0.263 278 T C 1.834 176.570 174.700 0.059 0.000 1.040 278 T CA 1.114 63.259 62.100 0.075 0.000 1.147 278 T CB -0.195 68.707 68.868 0.058 0.000 0.865 278 T HN 0.119 nan 8.240 nan 0.000 0.426 279 I N 1.225 121.816 120.570 0.035 0.000 2.394 279 I HA -0.038 4.132 4.170 0.000 0.000 0.251 279 I C 2.505 178.626 176.117 0.006 0.000 1.136 279 I CA 0.679 61.992 61.300 0.022 0.000 1.425 279 I CB -0.463 37.540 38.000 0.004 0.000 1.079 279 I HN 0.192 nan 8.210 nan 0.000 0.425 280 A N -0.789 122.023 122.820 -0.014 0.000 1.858 280 A HA -0.215 4.105 4.320 0.000 0.000 0.216 280 A C 2.455 180.049 177.584 0.018 0.000 1.190 280 A CA 2.226 54.265 52.037 0.003 0.000 0.617 280 A CB -1.113 17.905 19.000 0.031 0.000 0.827 280 A HN 0.409 nan 8.150 nan 0.000 0.443 281 S N -0.430 115.296 115.700 0.043 0.000 2.383 281 S HA -0.136 4.334 4.470 0.000 0.000 0.229 281 S C 1.987 176.586 174.600 -0.002 0.000 1.030 281 S CA 1.799 59.993 58.200 -0.010 0.000 1.002 281 S CB -0.531 62.731 63.200 0.104 0.000 0.829 281 S HN 0.718 nan 8.310 nan 0.000 0.467 282 T N 2.182 116.795 114.554 0.098 0.000 2.821 282 T HA 0.098 4.448 4.350 0.000 0.000 0.267 282 T C 1.708 176.469 174.700 0.102 0.000 1.046 282 T CA 0.834 63.032 62.100 0.163 0.000 1.139 282 T CB -0.286 68.645 68.868 0.105 0.000 0.871 282 T HN 0.320 nan 8.240 nan 0.000 0.454 283 I N 0.754 121.341 120.570 0.028 0.000 2.252 283 I HA -0.154 4.016 4.170 0.000 0.000 0.245 283 I C 2.445 178.541 176.117 -0.035 0.000 1.102 283 I CA 1.206 62.514 61.300 0.013 0.000 1.385 283 I CB -0.316 37.693 38.000 0.015 0.000 1.064 283 I HN 0.250 nan 8.210 nan 0.000 0.414 284 M N -0.850 118.662 119.600 -0.145 0.000 2.108 284 M HA -0.242 4.238 4.480 0.000 0.000 0.261 284 M C 2.131 178.263 176.300 -0.281 0.000 1.066 284 M CA 2.255 57.379 55.300 -0.293 0.000 1.107 284 M CB -0.563 31.737 32.600 -0.501 0.000 1.356 284 M HN 0.263 nan 8.290 nan 0.000 0.406 285 W N 0.295 121.596 121.300 0.003 0.000 2.425 285 W HA -0.075 4.585 4.660 -0.000 0.000 0.277 285 W C 2.011 178.533 176.519 0.004 0.000 1.231 285 W CA 0.161 57.510 57.345 0.006 0.000 1.248 285 W CB -0.297 29.181 29.460 0.029 0.000 1.117 285 W HN 0.173 nan 8.180 nan 0.000 0.568 286 L N -0.382 120.955 121.223 0.190 0.000 2.109 286 L HA -0.171 4.169 4.340 0.000 0.000 0.207 286 L C 2.299 179.181 176.870 0.021 0.000 1.086 286 L CA 0.943 55.851 54.840 0.113 0.000 0.760 286 L CB -0.699 41.404 42.059 0.074 0.000 0.910 286 L HN 0.047 nan 8.230 nan 0.000 0.437 287 L N -0.535 120.656 121.223 -0.054 0.000 2.083 287 L HA -0.244 4.096 4.340 0.000 0.000 0.209 287 L C 2.690 179.495 176.870 -0.107 0.000 1.083 287 L CA 1.215 55.941 54.840 -0.191 0.000 0.752 287 L CB -0.399 41.522 42.059 -0.230 0.000 0.899 287 L HN 0.418 nan 8.230 nan 0.000 0.433 288 Q N 0.007 119.801 119.800 -0.011 0.000 2.079 288 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 288 Q C 2.255 178.280 176.000 0.042 0.000 0.974 288 Q CA 1.647 57.479 55.803 0.048 0.000 0.840 288 Q CB -0.001 28.853 28.738 0.194 0.000 0.898 288 Q HN 0.515 nan 8.270 nan 0.000 0.430 289 A N 1.044 123.893 122.820 0.048 0.000 1.902 289 A HA -0.143 4.177 4.320 0.000 0.000 0.217 289 A C 2.058 179.680 177.584 0.065 0.000 1.181 289 A CA 1.141 53.158 52.037 -0.033 0.000 0.623 289 A CB -0.708 18.274 19.000 -0.030 0.000 0.818 289 A HN 0.454 nan 8.150 nan 0.000 0.443 290 L N -1.167 120.105 121.223 0.082 0.000 2.275 290 L HA -0.151 4.189 4.340 0.000 0.000 0.215 290 L C 2.845 179.838 176.870 0.204 0.000 1.119 290 L CA 0.942 55.882 54.840 0.166 0.000 0.790 290 L CB -0.438 41.701 42.059 0.134 0.000 0.919 290 L HN 0.483 nan 8.230 nan 0.000 0.443 291 A N -0.848 122.048 122.820 0.127 0.000 1.997 291 A HA -0.079 4.241 4.320 0.000 0.000 0.212 291 A C 1.718 179.308 177.584 0.010 0.000 1.178 291 A CA 0.787 52.896 52.037 0.120 0.000 0.698 291 A CB -0.104 18.954 19.000 0.096 0.000 0.842 291 A HN 0.231 nan 8.150 nan 0.000 0.458 292 D N -0.425 119.931 120.400 -0.073 0.000 2.289 292 D HA 0.034 4.674 4.640 0.000 0.000 0.207 292 D C -0.013 175.962 176.300 -0.542 0.000 0.966 292 D CA 0.822 54.636 54.000 -0.309 0.000 0.868 292 D CB -0.032 40.516 40.800 -0.420 0.000 0.943 292 D HN 0.544 nan 8.370 nan 0.000 0.514 293 H N -0.838 118.212 119.070 -0.033 0.000 2.448 293 H HA 0.200 4.756 4.556 0.000 0.000 0.237 293 H C -1.914 173.466 175.328 0.085 0.000 1.391 293 H CA -1.337 54.730 56.048 0.031 0.000 1.477 293 H CB 1.707 31.526 29.762 0.096 0.000 1.520 293 H HN -0.043 nan 8.280 nan 0.000 0.502 294 P HA -0.202 nan 4.420 nan 0.000 0.219 294 P C 1.850 179.215 177.300 0.108 0.000 1.146 294 P CA 1.099 64.270 63.100 0.119 0.000 0.808 294 P CB 0.448 32.188 31.700 0.067 0.000 0.779 295 E N -0.149 120.080 120.200 0.048 0.000 2.058 295 E HA -0.260 4.090 4.350 0.000 0.000 0.194 295 E C 1.434 178.032 176.600 -0.004 0.000 0.997 295 E CA 1.767 58.141 56.400 -0.044 0.000 0.801 295 E CB -1.400 28.195 29.700 -0.176 0.000 0.746 295 E HN 0.435 nan 8.360 nan 0.000 0.450 296 H N 0.928 120.164 119.070 0.277 0.000 2.448 296 H HA 0.238 4.794 4.556 -0.000 0.000 0.292 296 H C 2.279 177.787 175.328 0.300 0.000 1.035 296 H CA 0.988 57.260 56.048 0.373 0.000 1.349 296 H CB 0.053 30.059 29.762 0.407 0.000 1.425 296 H HN 0.379 nan 8.280 nan 0.000 0.539 297 A N 1.152 124.183 122.820 0.351 0.000 1.892 297 A HA -0.251 4.069 4.320 0.000 0.000 0.218 297 A C 1.734 179.462 177.584 0.241 0.000 1.188 297 A CA 2.286 54.497 52.037 0.289 0.000 0.631 297 A CB -0.391 18.775 19.000 0.276 0.000 0.822 297 A HN 0.328 nan 8.150 nan 0.000 0.447 298 D N -1.074 119.441 120.400 0.191 0.000 2.123 298 D HA -0.057 4.583 4.640 0.000 0.000 0.200 298 D C 2.174 178.560 176.300 0.143 0.000 0.976 298 D CA 0.796 54.880 54.000 0.141 0.000 0.831 298 D CB -0.370 40.487 40.800 0.095 0.000 0.974 298 D HN 0.393 nan 8.370 nan 0.000 0.469 299 R N 0.278 120.876 120.500 0.164 0.000 2.139 299 R HA -0.098 4.242 4.340 0.000 0.000 0.243 299 R C 2.387 178.816 176.300 0.216 0.000 1.145 299 R CA 0.733 56.912 56.100 0.132 0.000 0.976 299 R CB -0.217 30.130 30.300 0.077 0.000 0.866 299 R HN 0.266 nan 8.270 nan 0.000 0.449 300 I N -0.243 120.519 120.570 0.320 0.000 2.353 300 I HA -0.245 3.925 4.170 0.000 0.000 0.248 300 I C 2.709 178.929 176.117 0.171 0.000 1.119 300 I CA 0.934 62.400 61.300 0.278 0.000 1.417 300 I CB -0.249 37.895 38.000 0.240 0.000 1.078 300 I HN 0.146 nan 8.210 nan 0.000 0.421 301 R N 1.027 121.617 120.500 0.150 0.000 2.096 301 R HA -0.190 4.150 4.340 0.000 0.000 0.235 301 R C 1.628 177.977 176.300 0.082 0.000 1.127 301 R CA 1.952 58.116 56.100 0.107 0.000 0.968 301 R CB -0.121 30.237 30.300 0.097 0.000 0.861 301 R HN 0.306 nan 8.270 nan 0.000 0.440 302 D N -0.055 120.394 120.400 0.081 0.000 2.097 302 D HA -0.176 4.464 4.640 0.000 0.000 0.197 302 D C 1.694 178.027 176.300 0.055 0.000 0.984 302 D CA 1.283 55.316 54.000 0.056 0.000 0.826 302 D CB -0.080 40.746 40.800 0.043 0.000 0.973 302 D HN 0.356 nan 8.370 nan 0.000 0.460 303 E N 0.255 120.499 120.200 0.074 0.000 2.110 303 E HA -0.153 4.197 4.350 0.000 0.000 0.193 303 E C 1.805 178.443 176.600 0.063 0.000 0.988 303 E CA 0.776 57.219 56.400 0.073 0.000 0.804 303 E CB 0.197 29.964 29.700 0.112 0.000 0.745 303 E HN 0.073 nan 8.360 nan 0.000 0.458 304 V N 0.725 120.681 119.914 0.069 0.000 2.323 304 V HA -0.185 3.935 4.120 0.000 0.000 0.244 304 V C 2.179 178.299 176.094 0.043 0.000 1.041 304 V CA 1.983 64.317 62.300 0.057 0.000 1.025 304 V CB -0.476 31.386 31.823 0.066 0.000 0.656 304 V HN 0.246 nan 8.190 nan 0.000 0.451 305 E N 0.039 120.263 120.200 0.041 0.000 2.110 305 E HA -0.196 4.154 4.350 0.000 0.000 0.193 305 E C 2.271 178.886 176.600 0.024 0.000 0.988 305 E CA 1.317 57.734 56.400 0.028 0.000 0.804 305 E CB -0.299 29.416 29.700 0.026 0.000 0.745 305 E HN 0.586 nan 8.360 nan 0.000 0.458 306 A N 0.247 123.084 122.820 0.028 0.000 1.851 306 A HA -0.196 4.124 4.320 0.000 0.000 0.216 306 A C 2.432 180.029 177.584 0.022 0.000 1.195 306 A CA 1.714 53.764 52.037 0.023 0.000 0.622 306 A CB -0.874 18.141 19.000 0.025 0.000 0.831 306 A HN 0.169 nan 8.150 nan 0.000 0.444 307 V N -1.047 118.882 119.914 0.026 0.000 2.295 307 V HA -0.189 3.931 4.120 0.000 0.000 0.246 307 V C 2.675 178.783 176.094 0.024 0.000 1.049 307 V CA 2.468 64.782 62.300 0.024 0.000 1.024 307 V CB -1.034 30.804 31.823 0.026 0.000 0.648 307 V HN 0.618 nan 8.190 nan 0.000 0.447 308 T N -1.895 112.674 114.554 0.026 0.000 3.067 308 T HA 0.226 4.576 4.350 0.000 0.000 0.261 308 T C 1.496 176.205 174.700 0.015 0.000 1.110 308 T CA 1.347 63.462 62.100 0.024 0.000 1.113 308 T CB -0.180 68.707 68.868 0.031 0.000 0.917 308 T HN 0.813 nan 8.240 nan 0.000 0.499 309 G N 0.348 109.156 108.800 0.014 0.000 5.431 309 G HA2 -0.292 3.668 3.960 0.000 0.000 0.322 309 G HA3 -0.292 3.668 3.960 0.000 0.000 0.322 309 G C 0.958 175.859 174.900 0.002 0.000 1.370 309 G CA 0.396 45.500 45.100 0.008 0.000 0.963 309 G HN 0.988 nan 8.290 nan 0.000 0.797 310 G N -0.668 108.130 108.800 -0.005 0.000 2.540 310 G HA2 0.341 4.301 3.960 0.000 0.000 0.163 310 G HA3 0.341 4.301 3.960 0.000 0.000 0.163 310 G C 0.512 175.392 174.900 -0.032 0.000 1.501 310 G CA 0.595 45.684 45.100 -0.017 0.000 0.715 310 G HN 0.653 nan 8.290 nan 0.000 1.086 311 R N 1.318 121.803 120.500 -0.025 0.000 2.638 311 R HA 0.195 4.535 4.340 0.000 0.000 0.268 311 R C -2.429 173.840 176.300 -0.053 0.000 1.006 311 R CA -0.922 55.155 56.100 -0.038 0.000 1.088 311 R CB 0.050 30.343 30.300 -0.012 0.000 0.950 311 R HN 0.086 nan 8.270 nan 0.000 0.419 312 P HA -0.074 nan 4.420 nan 0.000 0.262 312 P C -0.401 176.958 177.300 0.099 0.000 1.182 312 P CA 0.049 62.996 63.100 -0.255 0.000 0.761 312 P CB 0.408 31.601 31.700 -0.844 0.000 0.795 313 V N 2.412 122.472 119.914 0.243 0.000 2.975 313 V HA 0.172 4.292 4.120 0.000 0.000 0.300 313 V C 0.868 177.087 176.094 0.210 0.000 1.186 313 V CA 0.980 63.394 62.300 0.190 0.000 1.311 313 V CB -0.691 31.212 31.823 0.133 0.000 0.917 313 V HN 0.744 nan 8.190 nan 0.000 0.512 314 A N 2.835 125.728 122.820 0.122 0.000 2.532 314 A HA 0.723 5.043 4.320 0.000 0.000 0.290 314 A C 0.138 177.797 177.584 0.124 0.000 1.143 314 A CA -0.531 51.585 52.037 0.133 0.000 0.728 314 A CB 0.738 19.819 19.000 0.135 0.000 1.317 314 A HN 0.712 nan 8.150 nan 0.000 0.414 315 F N 1.049 121.011 119.950 0.020 0.000 2.063 315 F HA -0.348 4.179 4.527 0.000 0.000 0.298 315 F C 2.441 178.250 175.800 0.015 0.000 1.105 315 F CA 3.126 61.135 58.000 0.015 0.000 1.215 315 F CB -0.049 38.963 39.000 0.019 0.000 0.972 315 F HN 0.837 nan 8.300 nan 0.000 0.483 316 E N -0.651 119.715 120.200 0.277 0.000 2.171 316 E HA -0.265 4.086 4.350 0.000 0.000 0.197 316 E C 1.611 178.221 176.600 0.015 0.000 0.997 316 E CA 1.654 58.148 56.400 0.158 0.000 0.810 316 E CB -0.702 29.090 29.700 0.152 0.000 0.738 316 E HN 0.451 nan 8.360 nan 0.000 0.467 317 D N 1.313 121.720 120.400 0.011 0.000 2.117 317 D HA -0.141 4.499 4.640 0.000 0.000 0.198 317 D C 2.333 178.596 176.300 -0.061 0.000 0.982 317 D CA 1.767 55.763 54.000 -0.008 0.000 0.828 317 D CB -0.462 40.350 40.800 0.020 0.000 0.967 317 D HN 0.311 nan 8.370 nan 0.000 0.464 318 V N 0.262 120.097 119.914 -0.131 0.000 2.453 318 V HA -0.203 3.917 4.120 0.000 0.000 0.252 318 V C 1.785 177.773 176.094 -0.178 0.000 1.068 318 V CA 1.436 63.632 62.300 -0.175 0.000 1.070 318 V CB -0.462 31.192 31.823 -0.283 0.000 0.664 318 V HN -0.005 nan 8.190 nan 0.000 0.461 319 R N 0.401 120.775 120.500 -0.209 0.000 2.339 319 R HA 0.120 4.460 4.340 0.000 0.000 0.199 319 R C 1.859 178.120 176.300 -0.066 0.000 1.018 319 R CA 0.831 56.843 56.100 -0.146 0.000 1.036 319 R CB -0.407 29.810 30.300 -0.138 0.000 0.899 319 R HN 0.639 nan 8.270 nan 0.000 0.473 320 K N -0.206 120.165 120.400 -0.048 0.000 2.436 320 K HA 0.243 4.563 4.320 0.000 0.000 0.198 320 K C 0.360 176.961 176.600 0.002 0.000 1.174 320 K CA -0.045 56.234 56.287 -0.013 0.000 0.951 320 K CB 0.517 33.017 32.500 -0.001 0.000 1.040 320 K HN 0.011 nan 8.250 nan 0.000 0.536 321 L N 2.903 124.124 121.223 -0.004 0.000 2.451 321 L HA 0.164 4.504 4.340 0.000 0.000 0.272 321 L C 1.017 177.901 176.870 0.025 0.000 1.258 321 L CA -0.134 54.719 54.840 0.021 0.000 1.132 321 L CB -0.310 41.757 42.059 0.014 0.000 1.361 321 L HN 0.068 nan 8.230 nan 0.000 0.438 322 R N 0.010 120.538 120.500 0.047 0.000 2.062 322 R HA -0.172 4.168 4.340 0.000 0.000 0.231 322 R C 2.028 178.377 176.300 0.080 0.000 1.136 322 R CA 1.357 57.488 56.100 0.052 0.000 0.948 322 R CB -0.366 29.973 30.300 0.065 0.000 0.845 322 R HN 0.526 nan 8.270 nan 0.000 0.430 323 H N 0.857 119.946 119.070 0.032 0.000 2.319 323 H HA -0.098 4.458 4.556 0.000 0.000 0.297 323 H C 1.699 177.051 175.328 0.040 0.000 1.097 323 H CA 2.299 58.374 56.048 0.045 0.000 1.285 323 H CB -0.361 29.445 29.762 0.072 0.000 1.368 323 H HN 0.107 nan 8.280 nan 0.000 0.495 324 T N -0.962 113.591 114.554 -0.002 0.000 2.699 324 T HA -0.184 4.166 4.350 0.000 0.000 0.268 324 T C 2.213 176.858 174.700 -0.092 0.000 1.036 324 T CA 1.419 63.487 62.100 -0.053 0.000 1.147 324 T CB -0.959 67.917 68.868 0.013 0.000 0.862 324 T HN 0.621 nan 8.240 nan 0.000 0.446 325 G N 1.532 110.290 108.800 -0.069 0.000 2.422 325 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 325 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 325 G C 1.639 176.467 174.900 -0.119 0.000 1.140 325 G CA 0.372 45.423 45.100 -0.081 0.000 0.775 325 G HN 0.437 nan 8.290 nan 0.000 0.545 326 N N 0.301 118.926 118.700 -0.124 0.000 2.216 326 N HA -0.085 4.655 4.740 0.000 0.000 0.183 326 N C 2.367 177.783 175.510 -0.156 0.000 1.017 326 N CA 1.030 54.021 53.050 -0.098 0.000 0.861 326 N CB -0.093 38.386 38.487 -0.013 0.000 0.986 326 N HN 0.157 nan 8.380 nan 0.000 0.428 327 V N 2.247 122.003 119.914 -0.263 0.000 2.287 327 V HA -0.221 3.899 4.120 0.000 0.000 0.248 327 V C 2.342 178.409 176.094 -0.044 0.000 1.053 327 V CA 1.378 63.564 62.300 -0.189 0.000 1.027 327 V CB -0.398 31.346 31.823 -0.130 0.000 0.646 327 V HN 0.215 nan 8.190 nan 0.000 0.447 328 I N -0.498 120.042 120.570 -0.050 0.000 2.163 328 I HA -0.227 3.943 4.170 0.000 0.000 0.243 328 I C 2.355 178.434 176.117 -0.063 0.000 1.085 328 I CA 1.343 62.633 61.300 -0.017 0.000 1.347 328 I CB -0.439 37.544 38.000 -0.029 0.000 1.044 328 I HN 0.146 nan 8.210 nan 0.000 0.408 329 V N 0.579 120.393 119.914 -0.168 0.000 2.295 329 V HA -0.276 3.844 4.120 0.000 0.000 0.246 329 V C 2.510 178.500 176.094 -0.175 0.000 1.049 329 V CA 2.147 64.264 62.300 -0.304 0.000 1.024 329 V CB -0.623 30.780 31.823 -0.700 0.000 0.648 329 V HN 0.423 nan 8.190 nan 0.000 0.447 330 E N 0.817 120.992 120.200 -0.041 0.000 2.110 330 E HA -0.165 4.185 4.350 0.000 0.000 0.193 330 E C 2.064 178.624 176.600 -0.066 0.000 0.988 330 E CA 1.591 57.994 56.400 0.005 0.000 0.804 330 E CB -0.414 29.027 29.700 -0.432 0.000 0.745 330 E HN 0.525 nan 8.360 nan 0.000 0.458 331 A N 0.176 123.045 122.820 0.082 0.000 1.929 331 A HA -0.097 4.223 4.320 0.000 0.000 0.216 331 A C 2.247 179.877 177.584 0.077 0.000 1.176 331 A CA 1.556 53.749 52.037 0.261 0.000 0.628 331 A CB -0.437 18.747 19.000 0.306 0.000 0.816 331 A HN 0.334 nan 8.150 nan 0.000 0.444 332 M N -1.346 118.264 119.600 0.016 0.000 2.200 332 M HA -0.087 4.393 4.480 0.000 0.000 0.265 332 M C 2.383 178.639 176.300 -0.074 0.000 1.066 332 M CA 1.437 56.716 55.300 -0.035 0.000 1.127 332 M CB -0.342 32.211 32.600 -0.078 0.000 1.379 332 M HN 0.477 nan 8.290 nan 0.000 0.420 333 R N 1.211 121.669 120.500 -0.069 0.000 2.070 333 R HA -0.130 4.210 4.340 0.000 0.000 0.233 333 R C 1.948 178.151 176.300 -0.163 0.000 1.137 333 R CA 1.517 57.566 56.100 -0.086 0.000 0.945 333 R CB -0.287 30.014 30.300 0.002 0.000 0.845 333 R HN 0.338 nan 8.270 nan 0.000 0.430 334 L N 0.056 121.185 121.223 -0.157 0.000 2.156 334 L HA -0.027 4.313 4.340 0.000 0.000 0.208 334 L C 0.901 177.624 176.870 -0.244 0.000 1.095 334 L CA 0.918 55.634 54.840 -0.207 0.000 0.770 334 L CB 0.081 42.074 42.059 -0.110 0.000 0.914 334 L HN 0.056 nan 8.230 nan 0.000 0.439 335 R N 0.447 120.778 120.500 -0.280 0.000 2.644 335 R HA 0.300 4.640 4.340 0.000 0.000 0.271 335 R C -2.604 173.543 176.300 -0.255 0.000 1.687 335 R CA -1.374 54.433 56.100 -0.488 0.000 1.655 335 R CB 0.822 30.326 30.300 -1.327 0.000 1.285 335 R HN -0.036 nan 8.270 nan 0.000 0.643 336 P HA 0.158 nan 4.420 nan 0.000 0.284 336 P C 0.490 177.886 177.300 0.160 0.000 1.253 336 P CA -0.062 63.069 63.100 0.051 0.000 0.800 336 P CB 1.645 33.375 31.700 0.050 0.000 0.961 337 A N 4.174 127.096 122.820 0.171 0.000 1.865 337 A HA -0.102 4.218 4.320 0.000 0.000 0.217 337 A C 1.216 178.941 177.584 0.235 0.000 1.191 337 A CA 1.635 53.808 52.037 0.228 0.000 0.623 337 A CB -1.112 17.985 19.000 0.161 0.000 0.826 337 A HN 0.493 nan 8.150 nan 0.000 0.444 338 V N 2.059 122.041 119.914 0.115 0.000 2.372 338 V HA 0.264 4.384 4.120 0.000 0.000 0.261 338 V C 0.700 176.846 176.094 0.086 0.000 1.055 338 V CA -0.269 62.059 62.300 0.047 0.000 0.930 338 V CB 0.213 31.991 31.823 -0.075 0.000 1.031 338 V HN 0.623 nan 8.190 nan 0.000 0.479 339 W N 6.609 127.892 121.300 -0.029 0.000 2.996 339 W HA 0.373 5.033 4.660 0.000 0.000 0.270 339 W C -0.269 176.232 176.519 -0.030 0.000 1.280 339 W CA 0.424 57.774 57.345 0.008 0.000 1.549 339 W CB -0.730 28.702 29.460 -0.045 0.000 1.079 339 W HN 0.503 nan 8.180 nan 0.000 0.629 340 V N 0.888 120.315 119.914 -0.812 0.000 3.040 340 V HA 0.753 4.873 4.120 0.000 0.000 0.312 340 V C -0.635 175.068 176.094 -0.652 0.000 1.115 340 V CA -1.317 60.515 62.300 -0.780 0.000 0.998 340 V CB 2.194 33.367 31.823 -1.083 0.000 1.042 340 V HN -0.020 nan 8.190 nan 0.000 0.433 341 L N 1.313 122.116 121.223 -0.701 0.000 2.466 341 L HA 0.769 5.109 4.340 0.000 0.000 0.258 341 L C -0.571 175.971 176.870 -0.547 0.000 0.973 341 L CA -0.300 54.132 54.840 -0.680 0.000 0.826 341 L CB 2.987 44.476 42.059 -0.950 0.000 1.372 341 L HN 0.867 nan 8.230 nan 0.000 0.409 342 T N 0.886 115.267 114.554 -0.288 0.000 2.908 342 T HA 0.764 5.114 4.350 0.000 0.000 0.290 342 T C -0.688 173.997 174.700 -0.024 0.000 1.034 342 T CA -1.001 61.023 62.100 -0.127 0.000 1.010 342 T CB 2.404 71.213 68.868 -0.098 0.000 1.068 342 T HN 0.327 nan 8.240 nan 0.000 0.481 343 R N 0.750 121.274 120.500 0.040 0.000 2.707 343 R HA 0.574 4.914 4.340 0.000 0.000 0.272 343 R C -1.088 175.287 176.300 0.125 0.000 1.011 343 R CA -0.907 55.247 56.100 0.089 0.000 0.893 343 R CB 2.557 32.896 30.300 0.066 0.000 1.233 343 R HN 0.649 nan 8.270 nan 0.000 0.464 344 R N 0.451 121.049 120.500 0.163 0.000 2.513 344 R HA 0.620 4.960 4.340 0.000 0.000 0.301 344 R C -0.932 175.475 176.300 0.178 0.000 0.968 344 R CA -0.473 55.714 56.100 0.145 0.000 0.872 344 R CB 1.847 32.196 30.300 0.082 0.000 1.177 344 R HN 0.774 nan 8.270 nan 0.000 0.444 345 A N 3.596 126.509 122.820 0.155 0.000 2.409 345 A HA 0.224 4.544 4.320 0.000 0.000 0.267 345 A C 0.717 178.260 177.584 -0.069 0.000 1.127 345 A CA -0.473 51.573 52.037 0.016 0.000 0.795 345 A CB 0.961 19.973 19.000 0.019 0.000 1.061 345 A HN 0.645 nan 8.150 nan 0.000 0.502 346 V N 2.313 122.134 119.914 -0.156 0.000 2.374 346 V HA 0.148 4.268 4.120 0.000 0.000 0.241 346 V C 1.501 177.531 176.094 -0.106 0.000 1.034 346 V CA 1.915 64.151 62.300 -0.107 0.000 1.037 346 V CB -0.596 31.159 31.823 -0.113 0.000 0.682 346 V HN 0.986 nan 8.190 nan 0.000 0.463 347 A N 0.533 123.261 122.820 -0.152 0.000 2.320 347 A HA 0.547 4.867 4.320 0.000 0.000 0.334 347 A C 0.066 177.579 177.584 -0.118 0.000 1.147 347 A CA -0.624 51.343 52.037 -0.117 0.000 0.820 347 A CB 0.491 19.420 19.000 -0.117 0.000 1.218 347 A HN 0.498 nan 8.150 nan 0.000 0.482 348 E N 1.095 121.248 120.200 -0.077 0.000 2.502 348 E HA 0.251 4.601 4.350 0.000 0.000 0.261 348 E C -0.118 176.438 176.600 -0.074 0.000 0.974 348 E CA 0.416 56.776 56.400 -0.066 0.000 0.936 348 E CB 0.518 30.194 29.700 -0.040 0.000 0.926 348 E HN 0.371 nan 8.360 nan 0.000 0.459 349 S N 1.137 116.799 115.700 -0.064 0.000 2.704 349 S HA 0.283 4.753 4.470 0.000 0.000 0.296 349 S C -1.380 173.218 174.600 -0.003 0.000 1.138 349 S CA -0.825 57.352 58.200 -0.039 0.000 0.875 349 S CB 1.716 64.901 63.200 -0.025 0.000 1.151 349 S HN 0.648 nan 8.310 nan 0.000 0.500 350 E N 1.945 122.159 120.200 0.024 0.000 2.246 350 E HA 0.530 4.880 4.350 0.000 0.000 0.266 350 E C -2.149 174.490 176.600 0.064 0.000 0.880 350 E CA -0.593 55.832 56.400 0.041 0.000 0.762 350 E CB 1.402 31.116 29.700 0.023 0.000 1.180 350 E HN 0.412 nan 8.360 nan 0.000 0.416 351 L N 2.841 124.120 121.223 0.093 0.000 2.439 351 L HA 0.473 4.813 4.340 0.000 0.000 0.270 351 L C 0.699 177.670 176.870 0.168 0.000 0.972 351 L CA 0.606 55.502 54.840 0.093 0.000 0.836 351 L CB 1.938 44.029 42.059 0.053 0.000 1.255 351 L HN 0.854 nan 8.230 nan 0.000 0.404 352 G N 2.662 111.533 108.800 0.118 0.000 2.283 352 G HA2 -0.012 3.948 3.960 0.000 0.000 0.280 352 G HA3 -0.012 3.948 3.960 0.000 0.000 0.280 352 G C 1.017 175.972 174.900 0.093 0.000 1.029 352 G CA 0.885 46.072 45.100 0.146 0.000 0.840 352 G HN 1.810 nan 8.290 nan 0.000 0.505 353 G N -2.770 106.042 108.800 0.021 0.000 2.179 353 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 353 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 353 G C 0.336 175.145 174.900 -0.152 0.000 0.977 353 G CA 0.937 45.978 45.100 -0.097 0.000 0.641 353 G HN 1.261 nan 8.290 nan 0.000 0.533 354 Y N -0.289 120.018 120.300 0.011 0.000 2.453 354 Y HA 0.678 5.228 4.550 -0.000 0.000 0.326 354 Y C 0.946 176.848 175.900 0.004 0.000 1.186 354 Y CA -0.971 57.142 58.100 0.020 0.000 1.200 354 Y CB 1.002 39.484 38.460 0.038 0.000 1.247 354 Y HN 0.085 nan 8.280 nan 0.000 0.482 355 R N 2.486 123.104 120.500 0.198 0.000 2.215 355 R HA 0.410 4.750 4.340 0.000 0.000 0.336 355 R C -1.684 174.614 176.300 -0.003 0.000 0.996 355 R CA -0.677 55.470 56.100 0.080 0.000 0.847 355 R CB 0.145 30.485 30.300 0.067 0.000 1.127 355 R HN 0.601 nan 8.270 nan 0.000 0.465 356 I N 8.080 128.600 120.570 -0.084 0.000 2.301 356 I HA 0.256 4.426 4.170 0.000 0.000 0.292 356 I C -2.030 173.952 176.117 -0.225 0.000 1.046 356 I CA -2.657 58.468 61.300 -0.292 0.000 1.282 356 I CB 1.398 39.275 38.000 -0.205 0.000 1.409 356 I HN 0.485 nan 8.210 nan 0.000 0.484 357 P HA 0.040 nan 4.420 nan 0.000 0.265 357 P C -0.512 176.738 177.300 -0.082 0.000 1.187 357 P CA -0.100 62.945 63.100 -0.092 0.000 0.766 357 P CB 0.481 32.185 31.700 0.007 0.000 0.820 358 A N 3.478 126.273 122.820 -0.042 0.000 2.531 358 A HA 0.411 4.731 4.320 0.000 0.000 0.236 358 A C 1.498 179.075 177.584 -0.013 0.000 1.062 358 A CA 0.586 52.599 52.037 -0.039 0.000 0.760 358 A CB -1.208 17.774 19.000 -0.031 0.000 0.995 358 A HN 0.891 nan 8.150 nan 0.000 0.501 359 G N 0.071 108.864 108.800 -0.012 0.000 2.198 359 G HA2 0.160 4.120 3.960 0.000 0.000 0.260 359 G HA3 0.160 4.120 3.960 0.000 0.000 0.260 359 G C 0.463 175.393 174.900 0.050 0.000 1.025 359 G CA 0.634 45.744 45.100 0.017 0.000 0.769 359 G HN 2.128 nan 8.290 nan 0.000 0.507 360 A N -0.559 122.289 122.820 0.046 0.000 2.302 360 A HA 0.655 4.975 4.320 0.000 0.000 0.285 360 A C -0.030 177.640 177.584 0.144 0.000 1.105 360 A CA -0.194 51.909 52.037 0.109 0.000 0.816 360 A CB 0.651 19.626 19.000 -0.042 0.000 1.067 360 A HN 0.284 nan 8.150 nan 0.000 0.489 361 D N 0.732 121.259 120.400 0.213 0.000 2.274 361 D HA 0.488 5.128 4.640 0.000 0.000 0.239 361 D C -0.324 176.115 176.300 0.232 0.000 1.104 361 D CA 0.295 54.398 54.000 0.173 0.000 0.840 361 D CB 1.329 42.204 40.800 0.126 0.000 1.100 361 D HN 0.541 nan 8.370 nan 0.000 0.477 362 I N 2.010 122.679 120.570 0.165 0.000 2.646 362 I HA 0.644 4.814 4.170 0.000 0.000 0.299 362 I C -1.577 174.604 176.117 0.108 0.000 1.036 362 I CA -0.879 60.519 61.300 0.163 0.000 1.074 362 I CB 1.607 39.669 38.000 0.103 0.000 1.258 362 I HN 0.393 nan 8.210 nan 0.000 0.430 363 I N 6.384 127.022 120.570 0.114 0.000 2.969 363 I HA 0.636 4.806 4.170 0.000 0.000 0.307 363 I C -1.841 174.374 176.117 0.162 0.000 1.149 363 I CA -0.681 60.657 61.300 0.062 0.000 1.008 363 I CB 2.249 40.257 38.000 0.013 0.000 1.232 363 I HN 0.793 nan 8.210 nan 0.000 0.435 364 Y N 2.487 122.747 120.300 -0.066 0.000 2.641 364 Y HA 0.602 5.152 4.550 -0.000 0.000 0.333 364 Y C -1.587 174.286 175.900 -0.045 0.000 1.174 364 Y CA -1.065 57.004 58.100 -0.051 0.000 1.057 364 Y CB 1.209 39.631 38.460 -0.063 0.000 1.322 364 Y HN 0.352 nan 8.280 nan 0.000 0.457 365 S N 2.917 118.704 115.700 0.144 0.000 2.667 365 S HA 0.454 4.924 4.470 0.000 0.000 0.304 365 S C -2.313 172.405 174.600 0.196 0.000 1.135 365 S CA -1.752 56.513 58.200 0.108 0.000 1.125 365 S CB 0.981 64.311 63.200 0.215 0.000 0.996 365 S HN 0.594 nan 8.310 nan 0.000 0.474 366 P HA -0.110 nan 4.420 nan 0.000 0.221 366 P C 0.843 178.242 177.300 0.165 0.000 1.145 366 P CA 0.715 63.915 63.100 0.166 0.000 0.795 366 P CB -0.040 31.718 31.700 0.096 0.000 0.775 367 Y N 0.789 121.155 120.300 0.110 0.000 2.114 367 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 367 Y C 2.327 178.266 175.900 0.065 0.000 1.143 367 Y CA 1.992 60.151 58.100 0.097 0.000 1.135 367 Y CB -0.910 37.661 38.460 0.186 0.000 0.980 367 Y HN -0.102 nan 8.280 nan 0.000 0.499 368 A N 0.080 122.982 122.820 0.136 0.000 1.929 368 A HA -0.092 4.228 4.320 0.000 0.000 0.216 368 A C 2.251 179.838 177.584 0.004 0.000 1.176 368 A CA 1.636 53.689 52.037 0.027 0.000 0.628 368 A CB -1.049 18.032 19.000 0.136 0.000 0.816 368 A HN 0.584 nan 8.150 nan 0.000 0.444 369 I N -0.464 120.150 120.570 0.073 0.000 2.315 369 I HA -0.288 3.882 4.170 0.000 0.000 0.248 369 I C 2.539 178.752 176.117 0.161 0.000 1.117 369 I CA 1.368 62.734 61.300 0.110 0.000 1.404 369 I CB -0.212 37.873 38.000 0.142 0.000 1.071 369 I HN 0.403 nan 8.210 nan 0.000 0.419 370 Q N 0.188 120.034 119.800 0.076 0.000 2.435 370 Q HA -0.034 4.306 4.340 0.000 0.000 0.207 370 Q C 1.186 177.031 176.000 -0.258 0.000 0.956 370 Q CA 0.676 56.491 55.803 0.020 0.000 0.917 370 Q CB 0.177 28.869 28.738 -0.077 0.000 0.997 370 Q HN 0.461 nan 8.270 nan 0.000 0.497 371 R N 0.370 120.749 120.500 -0.202 0.000 2.596 371 R HA 0.112 4.452 4.340 0.000 0.000 0.369 371 R C -0.490 175.767 176.300 -0.073 0.000 1.042 371 R CA -0.183 55.769 56.100 -0.248 0.000 1.120 371 R CB 0.612 30.665 30.300 -0.412 0.000 1.353 371 R HN 0.027 nan 8.270 nan 0.000 0.564 372 D N 1.484 121.928 120.400 0.073 0.000 2.312 372 D HA 0.090 4.730 4.640 0.000 0.000 0.252 372 D C -1.734 174.631 176.300 0.108 0.000 1.150 372 D CA -2.254 51.791 54.000 0.075 0.000 0.870 372 D CB 1.829 42.676 40.800 0.077 0.000 1.153 372 D HN -0.138 nan 8.370 nan 0.000 0.457 373 P HA -0.126 nan 4.420 nan 0.000 0.216 373 P C 0.761 178.071 177.300 0.017 0.000 1.150 373 P CA 1.452 64.574 63.100 0.036 0.000 0.837 373 P CB 0.224 31.932 31.700 0.012 0.000 0.786 374 K N -1.111 119.291 120.400 0.004 0.000 2.442 374 K HA 0.062 4.382 4.320 0.000 0.000 0.198 374 K C 1.626 178.188 176.600 -0.063 0.000 1.042 374 K CA 0.896 57.170 56.287 -0.022 0.000 0.958 374 K CB -0.163 32.329 32.500 -0.014 0.000 0.766 374 K HN 0.101 nan 8.250 nan 0.000 0.474 375 S N -0.665 114.985 115.700 -0.082 0.000 2.539 375 S HA 0.138 4.608 4.470 0.000 0.000 0.226 375 S C -0.400 173.900 174.600 -0.500 0.000 1.054 375 S CA -0.079 57.958 58.200 -0.272 0.000 0.910 375 S CB 0.287 63.318 63.200 -0.281 0.000 0.818 375 S HN 0.135 nan 8.310 nan 0.000 0.490 376 Y N 1.625 121.883 120.300 -0.070 0.000 2.376 376 Y HA 0.380 4.930 4.550 -0.000 0.000 0.340 376 Y C 0.607 176.445 175.900 -0.104 0.000 0.965 376 Y CA -1.351 56.683 58.100 -0.111 0.000 1.078 376 Y CB 1.057 39.441 38.460 -0.126 0.000 1.193 376 Y HN -0.114 nan 8.280 nan 0.000 0.452 377 D N 0.746 121.153 120.400 0.011 0.000 2.120 377 D HA -0.160 4.480 4.640 0.000 0.000 0.216 377 D C 0.035 176.330 176.300 -0.008 0.000 0.999 377 D CA 1.633 55.621 54.000 -0.020 0.000 0.903 377 D CB 0.069 40.836 40.800 -0.054 0.000 1.104 377 D HN 0.557 nan 8.370 nan 0.000 0.466 378 D N 0.914 121.296 120.400 -0.031 0.000 2.688 378 D HA -0.025 4.615 4.640 0.000 0.000 0.228 378 D C 0.877 177.150 176.300 -0.044 0.000 1.116 378 D CA -0.040 53.939 54.000 -0.035 0.000 1.023 378 D CB 0.087 40.858 40.800 -0.048 0.000 1.100 378 D HN 0.109 nan 8.370 nan 0.000 0.487 379 N N 1.486 120.176 118.700 -0.017 0.000 2.225 379 N HA -0.251 4.489 4.740 0.000 0.000 0.198 379 N C 0.924 176.379 175.510 -0.091 0.000 0.959 379 N CA 1.614 54.648 53.050 -0.027 0.000 0.915 379 N CB -0.017 38.464 38.487 -0.010 0.000 1.072 379 N HN 0.380 nan 8.380 nan 0.000 0.620 380 L N -0.811 120.374 121.223 -0.063 0.000 3.014 380 L HA 0.324 4.664 4.340 0.000 0.000 0.263 380 L C 0.104 176.963 176.870 -0.019 0.000 1.207 380 L CA -0.276 54.528 54.840 -0.061 0.000 1.017 380 L CB 0.297 42.334 42.059 -0.035 0.000 1.360 380 L HN 0.074 nan 8.230 nan 0.000 0.560 381 E N 1.431 121.614 120.200 -0.029 0.000 2.130 381 E HA 0.107 4.457 4.350 0.000 0.000 0.284 381 E C -0.939 175.668 176.600 0.013 0.000 1.018 381 E CA -0.785 55.628 56.400 0.022 0.000 0.817 381 E CB 1.137 30.840 29.700 0.006 0.000 1.078 381 E HN 0.012 nan 8.360 nan 0.000 0.396 382 F N 4.400 124.322 119.950 -0.045 0.000 2.546 382 F HA -0.028 4.499 4.527 -0.000 0.000 0.388 382 F C 0.043 175.769 175.800 -0.123 0.000 1.051 382 F CA 0.600 58.525 58.000 -0.126 0.000 1.130 382 F CB 0.329 39.183 39.000 -0.244 0.000 1.044 382 F HN 0.233 nan 8.300 nan 0.000 0.553 383 D N 8.455 128.519 120.400 -0.561 0.000 2.411 383 D HA 0.257 4.897 4.640 0.000 0.000 0.239 383 D C -2.157 173.837 176.300 -0.510 0.000 1.307 383 D CA -1.720 52.053 54.000 -0.378 0.000 0.930 383 D CB 1.499 42.172 40.800 -0.211 0.000 1.395 383 D HN 0.147 nan 8.370 nan 0.000 0.536 384 P HA -0.054 nan 4.420 nan 0.000 0.222 384 P C 0.448 177.686 177.300 -0.103 0.000 1.142 384 P CA 0.814 63.684 63.100 -0.383 0.000 0.788 384 P CB 0.390 31.738 31.700 -0.586 0.000 0.767 385 D N -1.481 118.854 120.400 -0.108 0.000 2.328 385 D HA 0.016 4.656 4.640 0.000 0.000 0.221 385 D C 1.744 177.962 176.300 -0.136 0.000 1.072 385 D CA 0.202 54.187 54.000 -0.024 0.000 0.850 385 D CB -0.113 40.709 40.800 0.038 0.000 0.922 385 D HN 0.355 nan 8.370 nan 0.000 0.516 386 R N -0.467 119.809 120.500 -0.374 0.000 2.276 386 R HA -0.019 4.321 4.340 0.000 0.000 0.203 386 R C 0.967 176.936 176.300 -0.551 0.000 1.017 386 R CA 0.343 56.126 56.100 -0.528 0.000 1.010 386 R CB -0.619 29.225 30.300 -0.761 0.000 0.900 386 R HN 0.134 nan 8.270 nan 0.000 0.469 387 W N 1.576 122.848 121.300 -0.047 0.000 3.391 387 W HA 0.329 4.989 4.660 0.000 0.000 0.372 387 W C -0.396 176.109 176.519 -0.022 0.000 1.171 387 W CA -0.995 56.329 57.345 -0.035 0.000 1.862 387 W CB 0.277 29.701 29.460 -0.060 0.000 1.048 387 W HN -0.096 nan 8.180 nan 0.000 0.726 388 L N 2.002 123.291 121.223 0.109 0.000 2.331 388 L HA 0.149 4.489 4.340 0.000 0.000 0.278 388 L C -0.951 175.956 176.870 0.062 0.000 1.106 388 L CA -1.820 53.068 54.840 0.078 0.000 0.824 388 L CB 0.778 42.857 42.059 0.033 0.000 1.142 388 L HN -0.260 nan 8.230 nan 0.000 0.443 389 P HA -0.341 nan 4.420 nan 0.000 0.224 389 P C 1.340 178.656 177.300 0.026 0.000 1.130 389 P CA 1.706 64.833 63.100 0.045 0.000 0.976 389 P CB 0.245 31.965 31.700 0.033 0.000 0.781 390 E N -1.184 119.023 120.200 0.012 0.000 2.049 390 E HA -0.246 4.104 4.350 0.000 0.000 0.198 390 E C 2.202 178.792 176.600 -0.017 0.000 1.007 390 E CA 1.328 57.726 56.400 -0.004 0.000 0.809 390 E CB -0.200 29.495 29.700 -0.008 0.000 0.749 390 E HN 0.067 nan 8.360 nan 0.000 0.450 391 R N -0.643 119.840 120.500 -0.029 0.000 2.153 391 R HA 0.048 4.388 4.340 0.000 0.000 0.218 391 R C 2.253 178.515 176.300 -0.063 0.000 1.072 391 R CA 0.676 56.736 56.100 -0.066 0.000 0.990 391 R CB -0.043 30.193 30.300 -0.107 0.000 0.889 391 R HN 0.177 nan 8.270 nan 0.000 0.452 392 A N 1.066 123.889 122.820 0.006 0.000 1.908 392 A HA -0.164 4.156 4.320 0.000 0.000 0.218 392 A C 2.249 179.863 177.584 0.049 0.000 1.181 392 A CA 1.830 53.926 52.037 0.098 0.000 0.627 392 A CB -0.625 18.484 19.000 0.182 0.000 0.818 392 A HN 0.395 nan 8.150 nan 0.000 0.445 393 A N -0.461 122.368 122.820 0.014 0.000 2.172 393 A HA -0.122 4.198 4.320 0.000 0.000 0.216 393 A C 1.825 179.387 177.584 -0.036 0.000 1.154 393 A CA 1.294 53.326 52.037 -0.008 0.000 0.701 393 A CB -0.574 18.421 19.000 -0.009 0.000 0.789 393 A HN 0.596 nan 8.150 nan 0.000 0.465 394 N N -0.206 118.461 118.700 -0.055 0.000 2.409 394 N HA -0.005 4.735 4.740 0.000 0.000 0.179 394 N C 0.024 175.459 175.510 -0.126 0.000 1.032 394 N CA 0.512 53.512 53.050 -0.083 0.000 0.898 394 N CB 0.186 38.618 38.487 -0.092 0.000 0.971 394 N HN 0.255 nan 8.380 nan 0.000 0.441 395 V N 2.871 122.701 119.914 -0.140 0.000 2.509 395 V HA 0.243 4.363 4.120 0.000 0.000 0.284 395 V C -1.944 174.059 176.094 -0.151 0.000 1.047 395 V CA -1.511 60.650 62.300 -0.232 0.000 0.952 395 V CB 1.288 32.938 31.823 -0.289 0.000 0.988 395 V HN 0.011 nan 8.190 nan 0.000 0.469 396 P HA 0.046 nan 4.420 nan 0.000 0.266 396 P C 0.793 178.044 177.300 -0.082 0.000 1.186 396 P CA 0.080 63.120 63.100 -0.099 0.000 0.767 396 P CB 0.504 32.150 31.700 -0.091 0.000 0.820 397 K N 1.546 121.893 120.400 -0.088 0.000 2.015 397 K HA -0.205 4.115 4.320 0.000 0.000 0.216 397 K C 0.823 177.204 176.600 -0.365 0.000 1.052 397 K CA 1.985 58.134 56.287 -0.230 0.000 0.937 397 K CB -0.387 31.974 32.500 -0.232 0.000 0.719 397 K HN 0.535 nan 8.250 nan 0.000 0.446 398 Y N -0.602 119.697 120.300 -0.001 0.000 2.683 398 Y HA 0.243 4.793 4.550 -0.000 0.000 0.297 398 Y C 1.264 177.184 175.900 0.032 0.000 1.147 398 Y CA -0.357 57.749 58.100 0.010 0.000 1.274 398 Y CB 0.424 38.873 38.460 -0.018 0.000 1.143 398 Y HN 0.087 nan 8.280 nan 0.000 0.527 399 A N -0.246 122.639 122.820 0.108 0.000 2.169 399 A HA 0.075 4.395 4.320 0.000 0.000 0.212 399 A C 0.927 178.661 177.584 0.250 0.000 1.153 399 A CA 0.724 52.847 52.037 0.143 0.000 0.756 399 A CB -0.056 18.949 19.000 0.008 0.000 0.813 399 A HN 0.293 nan 8.150 nan 0.000 0.471 400 M N 0.588 120.302 119.600 0.189 0.000 1.949 400 M HA 0.355 4.835 4.480 0.000 0.000 0.234 400 M C -1.378 174.958 176.300 0.061 0.000 0.855 400 M CA -0.401 54.994 55.300 0.158 0.000 0.800 400 M CB 0.856 33.562 32.600 0.177 0.000 1.697 400 M HN -0.113 nan 8.290 nan 0.000 0.357 401 K N 3.228 123.684 120.400 0.094 0.000 2.842 401 K HA 0.399 4.719 4.320 0.000 0.000 0.176 401 K C -2.271 174.364 176.600 0.058 0.000 1.080 401 K CA -1.379 54.976 56.287 0.114 0.000 0.954 401 K CB 1.030 33.651 32.500 0.202 0.000 1.203 401 K HN 0.252 nan 8.250 nan 0.000 0.611 402 P HA -0.148 nan 4.420 nan 0.000 0.217 402 P C -0.126 176.921 177.300 -0.422 0.000 1.151 402 P CA 1.286 64.192 63.100 -0.323 0.000 0.849 402 P CB 0.121 31.485 31.700 -0.560 0.000 0.787 403 F N -1.741 118.207 119.950 -0.004 0.000 2.470 403 F HA 0.400 4.927 4.527 0.000 0.000 0.329 403 F C 1.143 176.960 175.800 0.029 0.000 1.072 403 F CA -0.977 57.019 58.000 -0.007 0.000 0.989 403 F CB 0.580 39.554 39.000 -0.043 0.000 1.193 403 F HN -0.389 nan 8.300 nan 0.000 0.481 404 S N 0.117 115.939 115.700 0.203 0.000 2.707 404 S HA 0.617 5.087 4.470 0.000 0.000 0.276 404 S C 0.857 175.545 174.600 0.146 0.000 1.179 404 S CA -0.165 58.134 58.200 0.165 0.000 0.992 404 S CB 1.524 64.804 63.200 0.133 0.000 1.030 404 S HN 0.763 nan 8.310 nan 0.000 0.554 405 A N 0.937 123.836 122.820 0.132 0.000 1.871 405 A HA 0.443 4.763 4.320 0.000 0.000 0.211 405 A C 1.381 179.010 177.584 0.076 0.000 1.207 405 A CA 0.713 52.826 52.037 0.127 0.000 0.620 405 A CB -1.321 17.791 19.000 0.187 0.000 0.860 405 A HN 0.821 nan 8.150 nan 0.000 0.450 406 G N -0.986 107.844 108.800 0.049 0.000 2.661 406 G HA2 0.192 4.152 3.960 0.000 0.000 0.272 406 G HA3 0.192 4.152 3.960 0.000 0.000 0.272 406 G C 0.872 175.799 174.900 0.044 0.000 1.296 406 G CA 0.028 45.153 45.100 0.042 0.000 0.998 406 G HN 0.223 nan 8.290 nan 0.000 0.553 407 K N -0.229 120.194 120.400 0.039 0.000 2.063 407 K HA -0.075 4.245 4.320 0.000 0.000 0.208 407 K C 1.582 178.199 176.600 0.030 0.000 1.048 407 K CA 0.746 57.053 56.287 0.033 0.000 0.928 407 K CB -0.124 32.394 32.500 0.029 0.000 0.713 407 K HN 0.344 nan 8.250 nan 0.000 0.442 408 R N 2.094 122.616 120.500 0.036 0.000 3.152 408 R HA -0.019 4.321 4.340 0.000 0.000 0.209 408 R C 0.377 176.701 176.300 0.040 0.000 1.649 408 R CA 0.321 56.440 56.100 0.031 0.000 1.185 408 R CB 0.052 30.375 30.300 0.037 0.000 1.258 408 R HN 0.140 nan 8.270 nan 0.000 0.656 409 K N 0.302 120.722 120.400 0.033 0.000 2.261 409 K HA 0.324 4.644 4.320 0.000 0.000 0.242 409 K C -1.180 175.444 176.600 0.039 0.000 1.083 409 K CA -0.802 55.517 56.287 0.053 0.000 0.880 409 K CB 1.856 34.383 32.500 0.045 0.000 1.353 409 K HN 0.295 nan 8.250 nan 0.000 0.486 410 C N 2.752 122.098 119.300 0.077 0.000 2.239 410 C HA 0.477 4.937 4.460 0.000 0.000 0.325 410 C C -1.628 173.290 174.990 -0.120 0.000 1.231 410 C CA -2.091 56.956 59.018 0.049 0.000 1.652 410 C CB 0.375 28.324 27.740 0.350 0.000 2.284 410 C HN 0.662 nan 8.230 nan 0.000 0.499 411 P HA -0.060 nan 4.420 nan 0.000 0.219 411 P C 0.888 177.986 177.300 -0.336 0.000 1.146 411 P CA 1.231 64.128 63.100 -0.340 0.000 0.808 411 P CB 0.148 31.474 31.700 -0.623 0.000 0.779 412 S N -0.108 115.392 115.700 -0.332 0.000 2.618 412 S HA -0.003 4.467 4.470 0.000 0.000 0.242 412 S C 1.083 175.666 174.600 -0.028 0.000 0.972 412 S CA -0.086 58.137 58.200 0.038 0.000 1.004 412 S CB -0.703 62.623 63.200 0.210 0.000 0.778 412 S HN 0.344 nan 8.310 nan 0.000 0.459 413 D N 1.827 121.954 120.400 -0.455 0.000 2.144 413 D HA -0.226 4.414 4.640 0.000 0.000 0.199 413 D C 1.346 177.282 176.300 -0.605 0.000 0.984 413 D CA 1.460 54.768 54.000 -1.154 0.000 0.834 413 D CB -0.482 39.425 40.800 -1.488 0.000 0.955 413 D HN 0.458 nan 8.370 nan 0.000 0.465 414 H N -0.555 118.450 119.070 -0.108 0.000 2.343 414 H HA 0.014 4.570 4.556 0.000 0.000 0.303 414 H C 2.006 177.432 175.328 0.164 0.000 1.068 414 H CA 0.864 56.931 56.048 0.031 0.000 1.359 414 H CB -0.786 29.041 29.762 0.108 0.000 1.402 414 H HN 0.239 nan 8.280 nan 0.000 0.515 415 F N 1.806 121.909 119.950 0.256 0.000 2.216 415 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 415 F C 2.320 178.228 175.800 0.179 0.000 1.085 415 F CA 0.781 58.947 58.000 0.277 0.000 1.326 415 F CB 0.142 39.377 39.000 0.393 0.000 1.027 415 F HN -0.056 nan 8.300 nan 0.000 0.497 416 S N 0.466 116.235 115.700 0.114 0.000 2.329 416 S HA -0.135 4.335 4.470 0.000 0.000 0.215 416 S C 1.948 176.542 174.600 -0.011 0.000 1.031 416 S CA 1.360 59.578 58.200 0.031 0.000 0.985 416 S CB -0.276 63.075 63.200 0.252 0.000 0.917 416 S HN 0.265 nan 8.310 nan 0.000 0.441 417 M N 1.588 121.209 119.600 0.036 0.000 2.195 417 M HA -0.073 4.407 4.480 0.000 0.000 0.260 417 M C 2.337 178.608 176.300 -0.048 0.000 1.066 417 M CA 1.301 56.605 55.300 0.008 0.000 1.089 417 M CB -1.723 30.874 32.600 -0.005 0.000 1.377 417 M HN 0.383 nan 8.290 nan 0.000 0.411 418 A N 0.633 123.425 122.820 -0.047 0.000 1.902 418 A HA -0.208 4.112 4.320 0.000 0.000 0.217 418 A C 2.145 179.666 177.584 -0.106 0.000 1.181 418 A CA 1.811 53.803 52.037 -0.076 0.000 0.623 418 A CB -0.694 18.344 19.000 0.062 0.000 0.818 418 A HN 0.719 nan 8.150 nan 0.000 0.443 419 Q N -0.441 119.254 119.800 -0.176 0.000 2.212 419 Q HA 0.045 4.385 4.340 0.000 0.000 0.199 419 Q C 1.920 177.838 176.000 -0.137 0.000 0.950 419 Q CA 1.097 56.784 55.803 -0.193 0.000 0.863 419 Q CB -0.421 28.112 28.738 -0.342 0.000 0.944 419 Q HN 0.574 nan 8.270 nan 0.000 0.465 420 L N 1.048 122.207 121.223 -0.107 0.000 2.056 420 L HA -0.115 4.225 4.340 0.000 0.000 0.207 420 L C 2.489 179.326 176.870 -0.053 0.000 1.078 420 L CA 1.605 56.408 54.840 -0.061 0.000 0.749 420 L CB -0.751 41.295 42.059 -0.022 0.000 0.901 420 L HN 0.270 nan 8.230 nan 0.000 0.433 421 T N 0.330 114.847 114.554 -0.063 0.000 2.746 421 T HA -0.172 4.178 4.350 0.000 0.000 0.267 421 T C 1.999 176.661 174.700 -0.062 0.000 1.039 421 T CA 1.279 63.343 62.100 -0.060 0.000 1.142 421 T CB -0.207 68.612 68.868 -0.083 0.000 0.866 421 T HN 0.141 nan 8.240 nan 0.000 0.444 422 L N 0.227 121.399 121.223 -0.086 0.000 1.994 422 L HA -0.029 4.311 4.340 0.000 0.000 0.208 422 L C 2.397 179.201 176.870 -0.109 0.000 1.071 422 L CA 1.331 56.112 54.840 -0.098 0.000 0.745 422 L CB -0.369 41.623 42.059 -0.113 0.000 0.892 422 L HN 0.278 nan 8.230 nan 0.000 0.431 423 I N -1.082 119.421 120.570 -0.110 0.000 2.286 423 I HA -0.291 3.879 4.170 0.000 0.000 0.248 423 I C 2.382 178.474 176.117 -0.043 0.000 1.115 423 I CA 1.420 62.655 61.300 -0.107 0.000 1.392 423 I CB -0.524 37.411 38.000 -0.107 0.000 1.065 423 I HN 0.307 nan 8.210 nan 0.000 0.418 424 T N 0.832 115.376 114.554 -0.016 0.000 2.674 424 T HA -0.150 4.200 4.350 0.000 0.000 0.265 424 T C 2.106 176.845 174.700 0.066 0.000 1.039 424 T CA 1.542 63.661 62.100 0.031 0.000 1.150 424 T CB -0.348 68.536 68.868 0.027 0.000 0.864 424 T HN 0.473 nan 8.240 nan 0.000 0.427 425 A N 1.488 124.333 122.820 0.042 0.000 1.902 425 A HA 0.121 4.441 4.320 0.000 0.000 0.217 425 A C 2.641 180.271 177.584 0.076 0.000 1.181 425 A CA 1.924 53.999 52.037 0.063 0.000 0.623 425 A CB -1.141 17.883 19.000 0.039 0.000 0.818 425 A HN 0.512 nan 8.150 nan 0.000 0.443 426 A N -0.534 122.313 122.820 0.045 0.000 1.933 426 A HA -0.025 4.295 4.320 0.000 0.000 0.218 426 A C 2.187 179.821 177.584 0.083 0.000 1.175 426 A CA 1.544 53.623 52.037 0.070 0.000 0.628 426 A CB -0.496 18.476 19.000 -0.047 0.000 0.814 426 A HN 0.476 nan 8.150 nan 0.000 0.444 427 L N -1.222 120.076 121.223 0.126 0.000 2.068 427 L HA -0.060 4.280 4.340 0.000 0.000 0.204 427 L C 3.016 180.125 176.870 0.399 0.000 1.076 427 L CA 0.936 55.956 54.840 0.299 0.000 0.753 427 L CB -0.406 41.870 42.059 0.361 0.000 0.910 427 L HN 0.395 nan 8.230 nan 0.000 0.439 428 A N -0.982 122.030 122.820 0.320 0.000 2.066 428 A HA -0.133 4.187 4.320 0.000 0.000 0.218 428 A C 2.300 179.995 177.584 0.185 0.000 1.157 428 A CA 1.889 54.111 52.037 0.309 0.000 0.670 428 A CB -0.632 18.520 19.000 0.254 0.000 0.804 428 A HN 0.341 nan 8.150 nan 0.000 0.453 429 T N -0.554 114.071 114.554 0.119 0.000 2.732 429 T HA -0.085 4.265 4.350 0.000 0.000 0.261 429 T C 2.028 176.725 174.700 -0.004 0.000 1.040 429 T CA 1.671 63.807 62.100 0.060 0.000 1.145 429 T CB -0.101 68.796 68.868 0.047 0.000 0.866 429 T HN 0.616 nan 8.240 nan 0.000 0.427 430 K N -0.748 119.596 120.400 -0.093 0.000 2.103 430 K HA 0.024 4.344 4.320 0.000 0.000 0.204 430 K C 0.000 176.409 176.600 -0.318 0.000 1.052 430 K CA 0.862 56.968 56.287 -0.301 0.000 0.945 430 K CB 0.140 32.285 32.500 -0.592 0.000 0.722 430 K HN 0.422 nan 8.250 nan 0.000 0.443 431 Y N -0.854 119.448 120.300 0.004 0.000 2.693 431 Y HA 0.453 5.003 4.550 0.000 0.000 0.331 431 Y C -0.325 175.476 175.900 -0.165 0.000 1.092 431 Y CA -1.650 56.345 58.100 -0.174 0.000 1.131 431 Y CB 1.645 39.809 38.460 -0.493 0.000 1.318 431 Y HN -0.308 nan 8.280 nan 0.000 0.510 432 R N 0.592 121.033 120.500 -0.098 0.000 2.686 432 R HA 0.539 4.879 4.340 0.000 0.000 0.286 432 R C -2.148 173.958 176.300 -0.324 0.000 0.969 432 R CA -0.619 55.440 56.100 -0.069 0.000 0.898 432 R CB 1.305 31.596 30.300 -0.014 0.000 1.183 432 R HN 0.501 nan 8.270 nan 0.000 0.456 433 F N 0.908 120.913 119.950 0.091 0.000 2.522 433 F HA 0.428 4.955 4.527 -0.000 0.000 0.324 433 F C 0.095 175.897 175.800 0.004 0.000 1.077 433 F CA -0.485 57.540 58.000 0.041 0.000 0.944 433 F CB 2.070 41.108 39.000 0.064 0.000 1.175 433 F HN 0.384 nan 8.300 nan 0.000 0.468 434 E N 1.766 122.057 120.200 0.152 0.000 2.308 434 E HA 0.233 4.583 4.350 0.000 0.000 0.275 434 E C -1.590 175.035 176.600 0.042 0.000 0.890 434 E CA -0.764 55.671 56.400 0.058 0.000 0.754 434 E CB 1.871 31.570 29.700 -0.002 0.000 1.207 434 E HN 0.652 nan 8.360 nan 0.000 0.426 435 Q N 2.163 121.971 119.800 0.014 0.000 2.288 435 Q HA 0.279 4.619 4.340 0.000 0.000 0.254 435 Q C -0.704 175.282 176.000 -0.022 0.000 0.932 435 Q CA -0.564 55.235 55.803 -0.007 0.000 0.902 435 Q CB 1.558 30.288 28.738 -0.013 0.000 1.203 435 Q HN 0.373 nan 8.270 nan 0.000 0.415 436 V N 3.154 123.048 119.914 -0.034 0.000 2.572 436 V HA 0.136 4.256 4.120 0.000 0.000 0.291 436 V C 0.310 176.384 176.094 -0.033 0.000 1.039 436 V CA -0.333 61.943 62.300 -0.039 0.000 1.055 436 V CB 0.758 32.550 31.823 -0.051 0.000 0.969 436 V HN 0.920 nan 8.190 nan 0.000 0.482 437 A N 4.293 127.095 122.820 -0.030 0.000 2.565 437 A HA 0.462 4.782 4.320 0.000 0.000 0.237 437 A C 1.564 179.131 177.584 -0.028 0.000 1.053 437 A CA 0.695 52.716 52.037 -0.026 0.000 0.755 437 A CB -0.468 18.518 19.000 -0.024 0.000 0.980 437 A HN 2.185 nan 8.150 nan 0.000 0.506 438 G N 0.709 109.494 108.800 -0.025 0.000 2.194 438 G HA2 -0.172 3.788 3.960 0.000 0.000 0.236 438 G HA3 -0.172 3.788 3.960 0.000 0.000 0.236 438 G C 0.666 175.549 174.900 -0.029 0.000 0.987 438 G CA 0.677 45.760 45.100 -0.028 0.000 0.635 438 G HN 1.924 nan 8.290 nan 0.000 0.520 439 S N 0.303 115.986 115.700 -0.028 0.000 2.533 439 S HA 0.422 4.892 4.470 0.000 0.000 0.282 439 S C 0.314 174.906 174.600 -0.013 0.000 1.304 439 S CA 0.177 58.360 58.200 -0.028 0.000 1.063 439 S CB 0.702 63.883 63.200 -0.031 0.000 0.881 439 S HN 0.489 nan 8.310 nan 0.000 0.493 440 N N 3.251 121.947 118.700 -0.007 0.000 2.817 440 N HA 0.178 4.918 4.740 0.000 0.000 0.234 440 N C -0.278 175.265 175.510 0.055 0.000 1.066 440 N CA -0.793 52.270 53.050 0.021 0.000 0.926 440 N CB 0.721 39.217 38.487 0.014 0.000 1.176 440 N HN 0.718 nan 8.380 nan 0.000 0.506 441 D N 0.994 121.434 120.400 0.067 0.000 2.325 441 D HA 0.070 4.710 4.640 0.000 0.000 0.234 441 D C 0.201 176.630 176.300 0.215 0.000 1.122 441 D CA -0.367 53.702 54.000 0.115 0.000 0.850 441 D CB -0.333 40.542 40.800 0.126 0.000 0.921 441 D HN 0.331 nan 8.370 nan 0.000 0.513 442 A N 0.341 123.282 122.820 0.202 0.000 2.477 442 A HA 0.324 4.644 4.320 0.000 0.000 0.246 442 A C 0.293 178.041 177.584 0.272 0.000 1.078 442 A CA -0.570 51.617 52.037 0.249 0.000 0.770 442 A CB 0.654 19.817 19.000 0.271 0.000 1.011 442 A HN 0.233 nan 8.150 nan 0.000 0.494 443 V N 3.801 123.831 119.914 0.193 0.000 2.637 443 V HA 0.295 4.415 4.120 0.000 0.000 0.296 443 V C 0.683 176.643 176.094 -0.222 0.000 1.046 443 V CA -0.074 62.288 62.300 0.104 0.000 1.066 443 V CB 0.689 32.518 31.823 0.009 0.000 0.968 443 V HN 0.895 nan 8.190 nan 0.000 0.483 444 R N 5.636 125.891 120.500 -0.407 0.000 2.337 444 R HA 0.488 4.828 4.340 0.000 0.000 0.319 444 R C -1.333 174.782 176.300 -0.308 0.000 0.954 444 R CA -0.522 55.221 56.100 -0.595 0.000 0.840 444 R CB 1.676 31.494 30.300 -0.803 0.000 1.164 444 R HN 0.620 nan 8.270 nan 0.000 0.472 445 V N 5.943 125.669 119.914 -0.313 0.000 2.389 445 V HA 0.622 4.742 4.120 0.000 0.000 0.264 445 V C -0.091 175.903 176.094 -0.167 0.000 1.049 445 V CA 0.535 62.594 62.300 -0.401 0.000 0.932 445 V CB 0.628 32.043 31.823 -0.680 0.000 1.011 445 V HN 0.973 nan 8.190 nan 0.000 0.475 446 G N 4.828 113.612 108.800 -0.026 0.000 3.310 446 G HA2 0.295 4.255 3.960 0.000 0.000 0.174 446 G HA3 0.295 4.255 3.960 0.000 0.000 0.174 446 G C 0.582 175.626 174.900 0.240 0.000 1.097 446 G CA -0.102 45.057 45.100 0.098 0.000 0.795 446 G HN 0.566 nan 8.290 nan 0.000 0.670 447 I N 1.144 121.816 120.570 0.170 0.000 2.208 447 I HA 0.001 4.171 4.170 0.000 0.000 0.245 447 I C 1.694 177.954 176.117 0.239 0.000 1.097 447 I CA 1.841 63.225 61.300 0.141 0.000 1.363 447 I CB -0.262 37.780 38.000 0.069 0.000 1.051 447 I HN 0.500 nan 8.210 nan 0.000 0.413 448 T N -1.722 112.984 114.554 0.253 0.000 2.907 448 T HA 0.609 4.959 4.350 0.000 0.000 0.290 448 T C -0.504 174.346 174.700 0.250 0.000 1.066 448 T CA -0.856 61.423 62.100 0.297 0.000 1.012 448 T CB 1.640 70.632 68.868 0.206 0.000 1.184 448 T HN -0.063 nan 8.240 nan 0.000 0.522 449 L N 1.821 123.198 121.223 0.258 0.000 2.312 449 L HA 0.719 5.059 4.340 0.000 0.000 0.281 449 L C 0.500 177.589 176.870 0.366 0.000 1.070 449 L CA -0.865 54.065 54.840 0.150 0.000 0.805 449 L CB 0.913 43.009 42.059 0.062 0.000 1.174 449 L HN 0.858 nan 8.230 nan 0.000 0.434 450 R N 2.198 122.841 120.500 0.239 0.000 2.710 450 R HA 0.603 4.943 4.340 0.000 0.000 0.270 450 R C -3.100 173.107 176.300 -0.156 0.000 1.021 450 R CA -2.043 54.050 56.100 -0.011 0.000 0.889 450 R CB 1.099 31.314 30.300 -0.141 0.000 1.243 450 R HN 0.147 nan 8.270 nan 0.000 0.464 451 P HA 0.159 nan 4.420 nan 0.000 0.276 451 P C -0.314 176.862 177.300 -0.207 0.000 1.235 451 P CA -0.190 62.685 63.100 -0.375 0.000 0.772 451 P CB 0.520 31.856 31.700 -0.606 0.000 0.871 452 H N 1.256 120.290 119.070 -0.059 0.000 2.289 452 H HA -0.159 4.397 4.556 0.000 0.000 0.294 452 H C 0.363 175.642 175.328 -0.081 0.000 1.095 452 H CA 1.977 57.990 56.048 -0.058 0.000 1.256 452 H CB 0.138 29.880 29.762 -0.033 0.000 1.359 452 H HN 0.429 nan 8.280 nan 0.000 0.487 453 D N -0.773 119.657 120.400 0.050 0.000 2.934 453 D HA 0.114 4.754 4.640 0.000 0.000 0.249 453 D C -1.577 174.693 176.300 -0.049 0.000 1.293 453 D CA -0.337 53.652 54.000 -0.018 0.000 0.812 453 D CB -0.019 40.778 40.800 -0.006 0.000 1.439 453 D HN 0.029 nan 8.370 nan 0.000 0.555 454 L N 1.951 123.116 121.223 -0.096 0.000 2.360 454 L HA 0.497 4.837 4.340 0.000 0.000 0.276 454 L C -1.279 175.525 176.870 -0.111 0.000 1.121 454 L CA 0.274 55.051 54.840 -0.104 0.000 0.845 454 L CB 0.445 42.407 42.059 -0.162 0.000 1.143 454 L HN 0.278 nan 8.230 nan 0.000 0.452 455 L N 6.914 128.083 121.223 -0.091 0.000 2.343 455 L HA 0.651 4.992 4.340 0.000 0.000 0.278 455 L C -0.654 176.161 176.870 -0.093 0.000 0.996 455 L CA -0.819 53.960 54.840 -0.101 0.000 0.831 455 L CB 1.715 43.726 42.059 -0.079 0.000 1.232 455 L HN 0.535 nan 8.230 nan 0.000 0.413 456 V N 0.726 120.566 119.914 -0.122 0.000 2.914 456 V HA 0.686 4.806 4.120 0.000 0.000 0.314 456 V C -0.627 175.420 176.094 -0.078 0.000 1.084 456 V CA -0.848 61.413 62.300 -0.064 0.000 0.963 456 V CB 2.321 34.128 31.823 -0.028 0.000 1.025 456 V HN 0.755 nan 8.190 nan 0.000 0.432 457 R N 2.466 122.951 120.500 -0.025 0.000 2.513 457 R HA 0.578 4.918 4.340 0.000 0.000 0.301 457 R C -2.931 173.276 176.300 -0.154 0.000 0.968 457 R CA -1.911 54.130 56.100 -0.100 0.000 0.872 457 R CB 2.721 32.956 30.300 -0.108 0.000 1.177 457 R HN 0.571 nan 8.270 nan 0.000 0.444 458 P HA 0.025 nan 4.420 nan 0.000 0.282 458 P C -0.711 176.197 177.300 -0.653 0.000 1.262 458 P CA -0.411 62.199 63.100 -0.816 0.000 0.773 458 P CB 1.067 32.069 31.700 -1.163 0.000 0.879 459 V N 1.385 120.996 119.914 -0.505 0.000 2.630 459 V HA 0.805 4.925 4.120 0.000 0.000 0.305 459 V C -0.084 175.942 176.094 -0.113 0.000 1.046 459 V CA -1.335 60.813 62.300 -0.253 0.000 0.934 459 V CB 1.389 33.126 31.823 -0.143 0.000 1.003 459 V HN 0.591 nan 8.190 nan 0.000 0.451 460 A N 4.156 126.966 122.820 -0.018 0.000 2.476 460 A HA 0.635 4.955 4.320 0.000 0.000 0.275 460 A C 0.779 178.409 177.584 0.076 0.000 1.133 460 A CA 0.432 52.534 52.037 0.108 0.000 0.797 460 A CB -0.600 18.444 19.000 0.074 0.000 1.081 460 A HN 1.898 nan 8.150 nan 0.000 0.510 461 R N 2.026 122.588 120.500 0.104 0.000 2.198 461 R HA 0.583 4.923 4.340 0.000 0.000 0.339 461 R C 0.791 177.114 176.300 0.038 0.000 1.020 461 R CA 1.334 57.468 56.100 0.056 0.000 0.864 461 R CB -1.408 28.927 30.300 0.059 0.000 1.105 461 R HN 2.824 nan 8.270 nan 0.000 0.463 462 H N 0.000 119.087 119.070 0.028 0.000 2.539 462 H HA 0.000 4.556 4.556 0.000 0.000 0.296 462 H CA 0.000 56.059 56.048 0.019 0.000 1.023 462 H CB 0.000 29.770 29.762 0.013 0.000 1.292 462 H HN 0.000 nan 8.280 nan 0.000 0.496