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 3cla_1_A DATA FIRST_RESID 6 DATA SEQUENCE MNYTKFDVKN WVRREHFEFY RHRLPCGFSL TSKIDITTLK KSLDDSAYKF DATA SEQUENCE YPVMIYLIAQ AVNQFDELRM AIKXDDELIV WDSVDPQFTV FHQETETFSA DATA SEQUENCE LSCPYSSDID QFMVNYLSVM ERYKSDTKLF PQGVTPENHL NISALPWVNF DATA SEQUENCE DSFNLNVANF TDYFAPIITM AKYQQEGDRL LLPLSVQVHH AVCDGFHVAR DATA SEQUENCE FINRLQELCN SKLK 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.221 176.300 -0.131 0.000 1.140 6 M CA 0.000 55.176 55.300 -0.206 0.000 0.988 6 M CB 0.000 32.242 32.600 -0.597 0.000 1.302 7 N N -0.365 118.352 118.700 0.029 0.000 2.375 7 N HA 0.338 5.062 4.740 -0.027 0.000 0.220 7 N C -0.446 175.280 175.510 0.360 0.000 1.170 7 N CA 0.080 53.248 53.050 0.196 0.000 0.833 7 N CB 0.021 38.671 38.487 0.272 0.000 1.069 7 N HN 0.704 nan 8.380 nan 0.000 0.479 8 Y N -2.627 117.751 120.300 0.130 0.000 2.670 8 Y HA 0.608 5.143 4.550 -0.025 0.000 0.334 8 Y C -0.978 174.900 175.900 -0.037 0.000 1.185 8 Y CA -1.434 56.679 58.100 0.022 0.000 1.053 8 Y CB 0.778 39.130 38.460 -0.180 0.000 1.298 8 Y HN 0.003 nan 8.280 nan 0.000 0.459 9 T N -0.933 113.697 114.554 0.127 0.000 2.876 9 T HA 0.538 4.871 4.350 -0.027 0.000 0.289 9 T C -1.151 173.598 174.700 0.082 0.000 1.014 9 T CA -1.202 60.921 62.100 0.039 0.000 0.986 9 T CB 1.726 70.594 68.868 -0.001 0.000 1.021 9 T HN 0.695 nan 8.240 nan 0.000 0.458 10 K N 1.858 122.289 120.400 0.050 0.000 2.322 10 K HA 0.322 4.626 4.320 -0.027 0.000 0.283 10 K C -0.611 175.981 176.600 -0.013 0.000 1.042 10 K CA -0.511 55.795 56.287 0.031 0.000 0.958 10 K CB 0.596 33.110 32.500 0.024 0.000 0.984 10 K HN 0.570 nan 8.250 nan 0.000 0.473 11 F N 2.100 121.926 119.950 -0.206 0.000 2.389 11 F HA 0.005 4.516 4.527 -0.026 0.000 0.337 11 F C 0.717 176.363 175.800 -0.257 0.000 1.112 11 F CA -0.513 57.308 58.000 -0.298 0.000 1.192 11 F CB 0.784 39.490 39.000 -0.489 0.000 1.185 11 F HN 0.471 nan 8.300 nan 0.000 0.552 12 D N 4.764 124.684 120.400 -0.800 0.000 2.508 12 D HA 0.097 4.721 4.640 -0.027 0.000 0.224 12 D C 0.886 177.005 176.300 -0.303 0.000 1.171 12 D CA 0.129 53.842 54.000 -0.478 0.000 1.006 12 D CB 0.293 40.805 40.800 -0.481 0.000 1.073 12 D HN 0.336 nan 8.370 nan 0.000 0.513 13 V N 3.396 123.294 119.914 -0.027 0.000 2.427 13 V HA -0.197 3.907 4.120 -0.027 0.000 0.248 13 V C 2.826 179.055 176.094 0.224 0.000 1.051 13 V CA 2.316 64.735 62.300 0.199 0.000 1.048 13 V CB -1.009 30.904 31.823 0.150 0.000 0.666 13 V HN 0.631 nan 8.190 nan 0.000 0.456 14 K N 0.075 120.541 120.400 0.111 0.000 2.147 14 K HA -0.170 4.134 4.320 -0.027 0.000 0.205 14 K C 1.693 178.358 176.600 0.109 0.000 1.049 14 K CA 1.794 58.145 56.287 0.106 0.000 0.936 14 K CB -1.077 31.458 32.500 0.059 0.000 0.722 14 K HN 0.591 nan 8.250 nan 0.000 0.446 15 N N -1.053 117.698 118.700 0.086 0.000 2.235 15 N HA 0.110 4.834 4.740 -0.027 0.000 0.209 15 N C -0.588 175.032 175.510 0.183 0.000 1.122 15 N CA -0.295 52.807 53.050 0.085 0.000 0.845 15 N CB 0.012 38.504 38.487 0.008 0.000 1.004 15 N HN 0.670 nan 8.380 nan 0.000 0.499 16 W N 1.496 122.811 121.300 0.025 0.000 2.261 16 W HA 0.295 4.937 4.660 -0.029 0.000 0.323 16 W C 1.382 177.962 176.519 0.102 0.000 1.243 16 W CA -1.542 55.860 57.345 0.095 0.000 1.210 16 W CB 0.439 30.028 29.460 0.215 0.000 1.149 16 W HN 0.021 nan 8.180 nan 0.000 0.562 17 V N 3.948 123.996 119.914 0.223 0.000 2.759 17 V HA -0.091 4.013 4.120 -0.027 0.000 0.256 17 V C 1.543 177.515 176.094 -0.202 0.000 1.080 17 V CA 1.579 63.888 62.300 0.014 0.000 1.101 17 V CB -0.569 31.281 31.823 0.045 0.000 0.698 17 V HN 0.661 nan 8.190 nan 0.000 0.477 18 R N 0.674 120.733 120.500 -0.736 0.000 2.426 18 R HA 0.230 4.553 4.340 -0.027 0.000 0.263 18 R C 2.202 178.156 176.300 -0.576 0.000 0.961 18 R CA 0.284 55.923 56.100 -0.769 0.000 1.086 18 R CB -0.068 29.468 30.300 -1.274 0.000 1.186 18 R HN 0.739 nan 8.270 nan 0.000 0.537 19 R N 0.589 120.947 120.500 -0.237 0.000 2.127 19 R HA -0.161 4.163 4.340 -0.027 0.000 0.238 19 R C 1.645 178.012 176.300 0.111 0.000 1.134 19 R CA 1.547 57.687 56.100 0.067 0.000 0.975 19 R CB -0.271 30.168 30.300 0.232 0.000 0.865 19 R HN 0.246 nan 8.270 nan 0.000 0.447 20 E N 0.567 120.789 120.200 0.037 0.000 2.072 20 E HA -0.201 4.133 4.350 -0.027 0.000 0.191 20 E C 1.542 178.087 176.600 -0.092 0.000 0.985 20 E CA 1.363 57.729 56.400 -0.056 0.000 0.801 20 E CB -0.017 29.558 29.700 -0.207 0.000 0.750 20 E HN 0.590 nan 8.360 nan 0.000 0.452 21 H N -0.740 118.289 119.070 -0.068 0.000 2.387 21 H HA -0.098 4.442 4.556 -0.028 0.000 0.299 21 H C 1.673 177.074 175.328 0.123 0.000 1.090 21 H CA 1.676 57.718 56.048 -0.009 0.000 1.332 21 H CB -0.385 29.402 29.762 0.043 0.000 1.386 21 H HN 0.242 nan 8.280 nan 0.000 0.516 22 F N 1.644 121.615 119.950 0.035 0.000 2.075 22 F HA -0.231 4.284 4.527 -0.020 0.000 0.297 22 F C 2.532 178.368 175.800 0.061 0.000 1.113 22 F CA 1.777 59.797 58.000 0.034 0.000 1.218 22 F CB 0.059 39.072 39.000 0.023 0.000 0.984 22 F HN 0.081 nan 8.300 nan 0.000 0.472 23 E N 0.199 120.412 120.200 0.022 0.000 2.077 23 E HA -0.263 4.070 4.350 -0.027 0.000 0.193 23 E C 2.041 178.575 176.600 -0.110 0.000 0.989 23 E CA 1.734 58.064 56.400 -0.117 0.000 0.800 23 E CB -0.903 28.840 29.700 0.071 0.000 0.746 23 E HN 0.525 nan 8.360 nan 0.000 0.452 24 F N -0.427 119.391 119.950 -0.219 0.000 2.069 24 F HA -0.235 4.282 4.527 -0.016 0.000 0.298 24 F C 1.512 177.125 175.800 -0.311 0.000 1.113 24 F CA 1.690 59.489 58.000 -0.335 0.000 1.214 24 F CB -0.236 38.412 39.000 -0.586 0.000 0.978 24 F HN 0.092 nan 8.300 nan 0.000 0.474 25 Y N -0.347 119.967 120.300 0.024 0.000 2.544 25 Y HA 0.083 4.614 4.550 -0.032 0.000 0.286 25 Y C 2.355 178.290 175.900 0.059 0.000 1.141 25 Y CA 0.561 58.669 58.100 0.013 0.000 1.299 25 Y CB -0.596 37.953 38.460 0.147 0.000 1.030 25 Y HN 0.055 nan 8.280 nan 0.000 0.543 26 R N -1.085 119.388 120.500 -0.045 0.000 2.090 26 R HA -0.010 4.314 4.340 -0.027 0.000 0.219 26 R C 0.951 177.208 176.300 -0.070 0.000 1.100 26 R CA 1.521 57.514 56.100 -0.179 0.000 0.991 26 R CB 0.027 29.850 30.300 -0.795 0.000 0.893 26 R HN 0.434 nan 8.270 nan 0.000 0.443 27 H N -2.589 116.412 119.070 -0.114 0.000 3.067 27 H HA 0.097 4.635 4.556 -0.029 0.000 0.241 27 H C 1.900 177.127 175.328 -0.169 0.000 0.961 27 H CA -0.010 55.970 56.048 -0.112 0.000 1.123 27 H CB 0.696 30.402 29.762 -0.094 0.000 1.448 27 H HN -0.095 nan 8.280 nan 0.000 0.457 28 R N 0.921 121.324 120.500 -0.162 0.000 2.055 28 R HA 0.084 4.407 4.340 -0.027 0.000 0.226 28 R C 0.430 176.490 176.300 -0.400 0.000 1.135 28 R CA 1.007 56.915 56.100 -0.320 0.000 0.959 28 R CB -0.769 29.253 30.300 -0.464 0.000 0.854 28 R HN 0.208 nan 8.270 nan 0.000 0.431 29 L N 1.793 122.671 121.223 -0.575 0.000 2.488 29 L HA 0.553 4.876 4.340 -0.027 0.000 0.250 29 L C -2.770 174.062 176.870 -0.063 0.000 1.280 29 L CA -2.501 52.136 54.840 -0.339 0.000 0.929 29 L CB 1.904 43.648 42.059 -0.526 0.000 1.200 29 L HN 0.060 nan 8.230 nan 0.000 0.495 30 P HA 0.298 nan 4.420 nan 0.000 0.267 30 P C -0.825 176.634 177.300 0.264 0.000 1.209 30 P CA -0.063 63.141 63.100 0.174 0.000 0.763 30 P CB 0.404 32.153 31.700 0.082 0.000 0.816 31 C N 1.519 121.006 119.300 0.312 0.000 3.292 31 C HA 0.933 5.377 4.460 -0.027 0.000 0.338 31 C C -0.160 174.805 174.990 -0.042 0.000 1.323 31 C CA -0.458 58.711 59.018 0.251 0.000 1.232 31 C CB 1.538 29.414 27.740 0.227 0.000 1.517 31 C HN 0.668 nan 8.230 nan 0.000 0.470 32 G N -0.266 108.407 108.800 -0.211 0.000 2.798 32 G HA2 0.996 4.940 3.960 -0.027 0.000 0.286 32 G HA3 0.996 4.940 3.960 -0.027 0.000 0.286 32 G C -1.428 173.412 174.900 -0.099 0.000 1.389 32 G CA -0.476 44.422 45.100 -0.336 0.000 0.894 32 G HN 1.821 nan 8.290 nan 0.000 0.488 33 F N -1.048 118.772 119.950 -0.216 0.000 2.662 33 F HA 0.845 5.355 4.527 -0.029 0.000 0.312 33 F C -0.263 175.462 175.800 -0.125 0.000 1.113 33 F CA -1.244 56.663 58.000 -0.155 0.000 0.951 33 F CB 1.725 40.640 39.000 -0.143 0.000 1.344 33 F HN 0.714 nan 8.300 nan 0.000 0.462 34 S N 1.602 117.368 115.700 0.110 0.000 2.568 34 S HA 0.926 5.379 4.470 -0.027 0.000 0.293 34 S C -1.328 173.380 174.600 0.179 0.000 1.089 34 S CA -0.682 57.553 58.200 0.059 0.000 0.945 34 S CB 2.037 65.245 63.200 0.014 0.000 1.077 34 S HN 1.563 nan 8.310 nan 0.000 0.485 35 L N -1.202 120.116 121.223 0.159 0.000 2.472 35 L HA 0.909 5.233 4.340 -0.027 0.000 0.260 35 L C -1.029 175.930 176.870 0.148 0.000 0.963 35 L CA -0.421 54.512 54.840 0.154 0.000 0.829 35 L CB 1.675 43.841 42.059 0.179 0.000 1.348 35 L HN 0.685 nan 8.230 nan 0.000 0.408 36 T N 1.376 116.016 114.554 0.143 0.000 2.841 36 T HA 0.775 5.108 4.350 -0.027 0.000 0.283 36 T C -0.612 174.173 174.700 0.142 0.000 1.000 36 T CA -0.543 61.667 62.100 0.184 0.000 0.977 36 T CB 1.530 70.547 68.868 0.249 0.000 0.979 36 T HN 0.855 nan 8.240 nan 0.000 0.446 37 S N 1.710 117.490 115.700 0.133 0.000 2.627 37 S HA 0.617 5.071 4.470 -0.027 0.000 0.283 37 S C -1.452 173.191 174.600 0.072 0.000 1.127 37 S CA -0.934 57.316 58.200 0.084 0.000 0.863 37 S CB 1.189 64.426 63.200 0.062 0.000 1.121 37 S HN 0.565 nan 8.310 nan 0.000 0.479 38 K N 2.346 122.773 120.400 0.044 0.000 2.213 38 K HA 0.488 4.792 4.320 -0.027 0.000 0.270 38 K C -0.830 175.774 176.600 0.007 0.000 1.002 38 K CA -0.724 55.580 56.287 0.028 0.000 0.868 38 K CB 0.965 33.478 32.500 0.022 0.000 1.093 38 K HN 0.440 nan 8.250 nan 0.000 0.454 39 I N 2.337 122.909 120.570 0.004 0.000 2.396 39 I HA 0.050 4.203 4.170 -0.027 0.000 0.292 39 I C 0.246 176.352 176.117 -0.018 0.000 0.999 39 I CA -0.593 60.696 61.300 -0.017 0.000 1.310 39 I CB 1.119 39.106 38.000 -0.022 0.000 1.404 39 I HN 0.592 nan 8.210 nan 0.000 0.496 40 D N 6.678 127.060 120.400 -0.029 0.000 2.338 40 D HA 0.153 4.777 4.640 -0.027 0.000 0.255 40 D C 0.730 177.004 176.300 -0.044 0.000 1.237 40 D CA -0.170 53.808 54.000 -0.036 0.000 0.883 40 D CB 0.522 41.302 40.800 -0.034 0.000 1.087 40 D HN 0.486 nan 8.370 nan 0.000 0.485 41 I N 0.756 121.290 120.570 -0.061 0.000 3.889 41 I HA 0.170 4.324 4.170 -0.027 0.000 0.332 41 I C 1.005 177.058 176.117 -0.106 0.000 1.493 41 I CA -0.546 60.711 61.300 -0.071 0.000 1.158 41 I CB 0.251 38.216 38.000 -0.059 0.000 1.117 41 I HN 0.024 nan 8.210 nan 0.000 0.411 42 T N 0.854 115.356 114.554 -0.087 0.000 2.708 42 T HA -0.148 4.186 4.350 -0.027 0.000 0.266 42 T C 1.825 176.487 174.700 -0.062 0.000 1.037 42 T CA 2.474 64.524 62.100 -0.082 0.000 1.146 42 T CB -0.333 68.500 68.868 -0.058 0.000 0.865 42 T HN 0.481 nan 8.240 nan 0.000 0.435 43 T N 2.293 116.820 114.554 -0.044 0.000 2.777 43 T HA -0.002 4.332 4.350 -0.027 0.000 0.266 43 T C 1.921 176.607 174.700 -0.022 0.000 1.040 43 T CA 0.771 62.853 62.100 -0.030 0.000 1.141 43 T CB -0.494 68.359 68.868 -0.024 0.000 0.868 43 T HN 0.105 nan 8.240 nan 0.000 0.444 44 L N 1.449 122.658 121.223 -0.022 0.000 2.079 44 L HA -0.064 4.259 4.340 -0.027 0.000 0.210 44 L C 2.263 179.139 176.870 0.011 0.000 1.081 44 L CA 1.832 56.673 54.840 0.002 0.000 0.752 44 L CB -0.505 41.565 42.059 0.018 0.000 0.896 44 L HN 0.028 nan 8.230 nan 0.000 0.433 45 K N 0.391 120.770 120.400 -0.034 0.000 2.026 45 K HA -0.171 4.132 4.320 -0.027 0.000 0.208 45 K C 2.240 178.826 176.600 -0.024 0.000 1.048 45 K CA 2.490 58.740 56.287 -0.062 0.000 0.929 45 K CB -0.504 31.900 32.500 -0.160 0.000 0.713 45 K HN 0.323 nan 8.250 nan 0.000 0.439 46 K N 0.309 120.694 120.400 -0.025 0.000 2.002 46 K HA -0.084 4.219 4.320 -0.027 0.000 0.209 46 K C 2.345 178.951 176.600 0.010 0.000 1.048 46 K CA 2.139 58.420 56.287 -0.010 0.000 0.930 46 K CB -1.420 31.072 32.500 -0.013 0.000 0.714 46 K HN 0.378 nan 8.250 nan 0.000 0.438 47 S N 1.065 116.776 115.700 0.019 0.000 2.387 47 S HA -0.104 4.350 4.470 -0.027 0.000 0.230 47 S C 2.110 176.752 174.600 0.069 0.000 1.035 47 S CA 1.516 59.740 58.200 0.041 0.000 1.014 47 S CB -0.349 62.877 63.200 0.043 0.000 0.836 47 S HN 0.434 nan 8.310 nan 0.000 0.466 48 L N 1.197 122.465 121.223 0.076 0.000 2.056 48 L HA -0.117 4.207 4.340 -0.027 0.000 0.207 48 L C 2.185 179.097 176.870 0.070 0.000 1.078 48 L CA 1.062 55.968 54.840 0.110 0.000 0.749 48 L CB -0.614 41.526 42.059 0.134 0.000 0.901 48 L HN 0.161 nan 8.230 nan 0.000 0.433 49 D N 0.074 120.498 120.400 0.041 0.000 2.149 49 D HA -0.170 4.454 4.640 -0.027 0.000 0.198 49 D C 1.207 177.514 176.300 0.012 0.000 0.990 49 D CA 1.284 55.297 54.000 0.021 0.000 0.839 49 D CB -0.189 40.615 40.800 0.007 0.000 0.948 49 D HN 0.221 nan 8.370 nan 0.000 0.460 50 D N -0.736 119.673 120.400 0.015 0.000 2.413 50 D HA 0.185 4.809 4.640 -0.027 0.000 0.237 50 D C 0.746 177.040 176.300 -0.009 0.000 1.171 50 D CA 0.183 54.185 54.000 0.003 0.000 0.839 50 D CB -0.004 40.800 40.800 0.008 0.000 0.950 50 D HN 0.298 nan 8.370 nan 0.000 0.499 51 S N -1.333 114.355 115.700 -0.019 0.000 2.752 51 S HA 0.670 5.124 4.470 -0.027 0.000 0.284 51 S C 0.444 174.961 174.600 -0.138 0.000 1.189 51 S CA -0.102 58.038 58.200 -0.100 0.000 0.835 51 S CB 1.533 64.719 63.200 -0.022 0.000 1.192 51 S HN 0.083 nan 8.310 nan 0.000 0.506 52 A N -0.571 122.073 122.820 -0.293 0.000 2.390 52 A HA 0.457 4.761 4.320 -0.027 0.000 0.232 52 A C -0.161 177.338 177.584 -0.141 0.000 1.233 52 A CA -0.429 51.487 52.037 -0.201 0.000 0.907 52 A CB -0.567 18.297 19.000 -0.227 0.000 0.967 52 A HN 0.652 nan 8.150 nan 0.000 0.512 53 Y N 1.174 121.474 120.300 -0.001 0.000 2.379 53 Y HA 0.318 4.852 4.550 -0.027 0.000 0.337 53 Y C 0.563 176.476 175.900 0.021 0.000 1.238 53 Y CA -0.303 57.791 58.100 -0.010 0.000 1.405 53 Y CB 0.752 39.189 38.460 -0.039 0.000 1.310 53 Y HN -0.018 nan 8.280 nan 0.000 0.569 54 K N 1.864 122.380 120.400 0.194 0.000 2.166 54 K HA 0.150 4.454 4.320 -0.027 0.000 0.245 54 K C 0.356 177.049 176.600 0.155 0.000 0.967 54 K CA -0.826 55.564 56.287 0.173 0.000 0.863 54 K CB 0.789 33.390 32.500 0.167 0.000 1.107 54 K HN 0.586 nan 8.250 nan 0.000 0.436 55 F N 1.512 121.511 119.950 0.081 0.000 2.025 55 F HA -0.337 4.173 4.527 -0.027 0.000 0.297 55 F C 2.094 177.953 175.800 0.097 0.000 1.132 55 F CA 1.867 59.916 58.000 0.083 0.000 1.191 55 F CB -0.349 38.727 39.000 0.126 0.000 0.963 55 F HN 0.655 nan 8.300 nan 0.000 0.481 56 Y N 1.975 122.195 120.300 -0.133 0.000 2.053 56 Y HA -0.144 4.389 4.550 -0.028 0.000 0.277 56 Y C -0.574 175.093 175.900 -0.388 0.000 1.159 56 Y CA 1.768 59.717 58.100 -0.253 0.000 1.125 56 Y CB -2.249 36.187 38.460 -0.040 0.000 0.969 56 Y HN 0.072 nan 8.280 nan 0.000 0.492 57 P HA -0.173 nan 4.420 nan 0.000 0.216 57 P C 2.104 179.159 177.300 -0.409 0.000 1.150 57 P CA 2.076 64.704 63.100 -0.788 0.000 0.843 57 P CB -0.196 30.842 31.700 -1.103 0.000 0.787 58 V N -0.300 119.418 119.914 -0.327 0.000 2.295 58 V HA -0.240 3.864 4.120 -0.027 0.000 0.246 58 V C 2.681 178.601 176.094 -0.290 0.000 1.049 58 V CA 1.791 63.928 62.300 -0.272 0.000 1.024 58 V CB -1.124 30.565 31.823 -0.224 0.000 0.648 58 V HN 0.038 nan 8.190 nan 0.000 0.447 59 M N -0.858 118.472 119.600 -0.450 0.000 2.117 59 M HA -0.127 4.336 4.480 -0.027 0.000 0.262 59 M C 2.201 178.322 176.300 -0.298 0.000 1.065 59 M CA 1.869 56.929 55.300 -0.400 0.000 1.114 59 M CB -1.023 31.271 32.600 -0.509 0.000 1.361 59 M HN 0.290 nan 8.290 nan 0.000 0.408 60 I N -0.965 119.386 120.570 -0.365 0.000 2.127 60 I HA -0.364 3.790 4.170 -0.027 0.000 0.241 60 I C 2.539 178.455 176.117 -0.335 0.000 1.075 60 I CA 1.612 62.716 61.300 -0.326 0.000 1.334 60 I CB -0.694 37.026 38.000 -0.466 0.000 1.040 60 I HN 0.170 nan 8.210 nan 0.000 0.405 61 Y N 1.712 121.656 120.300 -0.593 0.000 2.128 61 Y HA -0.260 4.274 4.550 -0.027 0.000 0.284 61 Y C 2.297 177.979 175.900 -0.362 0.000 1.154 61 Y CA 1.713 59.360 58.100 -0.756 0.000 1.149 61 Y CB -0.408 37.566 38.460 -0.810 0.000 0.976 61 Y HN 0.008 nan 8.280 nan 0.000 0.505 62 L N -0.441 120.537 121.223 -0.407 0.000 2.017 62 L HA -0.232 4.092 4.340 -0.027 0.000 0.208 62 L C 2.517 179.215 176.870 -0.285 0.000 1.073 62 L CA 1.579 56.197 54.840 -0.368 0.000 0.745 62 L CB -0.645 41.293 42.059 -0.203 0.000 0.894 62 L HN 0.273 nan 8.230 nan 0.000 0.432 63 I N 0.038 120.493 120.570 -0.191 0.000 2.179 63 I HA -0.292 3.861 4.170 -0.027 0.000 0.242 63 I C 2.843 178.913 176.117 -0.078 0.000 1.088 63 I CA 1.228 62.519 61.300 -0.014 0.000 1.357 63 I CB -0.453 37.562 38.000 0.025 0.000 1.051 63 I HN 0.210 nan 8.210 nan 0.000 0.409 64 A N 0.032 122.706 122.820 -0.244 0.000 1.908 64 A HA -0.305 3.999 4.320 -0.027 0.000 0.218 64 A C 2.308 179.517 177.584 -0.625 0.000 1.181 64 A CA 1.999 53.799 52.037 -0.395 0.000 0.627 64 A CB -0.764 18.020 19.000 -0.359 0.000 0.818 64 A HN 0.533 nan 8.150 nan 0.000 0.445 65 Q N -0.574 118.868 119.800 -0.595 0.000 2.050 65 Q HA -0.139 4.185 4.340 -0.027 0.000 0.202 65 Q C 2.206 178.011 176.000 -0.325 0.000 0.980 65 Q CA 1.744 57.242 55.803 -0.509 0.000 0.840 65 Q CB -0.364 28.064 28.738 -0.517 0.000 0.898 65 Q HN 0.600 nan 8.270 nan 0.000 0.424 66 A N -0.074 122.639 122.820 -0.179 0.000 1.877 66 A HA -0.139 4.164 4.320 -0.027 0.000 0.216 66 A C 2.232 179.901 177.584 0.141 0.000 1.186 66 A CA 1.550 53.597 52.037 0.018 0.000 0.620 66 A CB -0.837 18.230 19.000 0.112 0.000 0.822 66 A HN 0.319 nan 8.150 nan 0.000 0.443 67 V N 1.141 121.118 119.914 0.106 0.000 2.343 67 V HA -0.248 3.856 4.120 -0.027 0.000 0.247 67 V C 2.053 178.090 176.094 -0.094 0.000 1.051 67 V CA 2.068 64.371 62.300 0.005 0.000 1.036 67 V CB -0.891 30.853 31.823 -0.133 0.000 0.654 67 V HN 0.560 nan 8.190 nan 0.000 0.451 68 N N -0.392 118.159 118.700 -0.249 0.000 2.573 68 N HA -0.135 4.589 4.740 -0.027 0.000 0.187 68 N C 1.745 177.117 175.510 -0.230 0.000 1.107 68 N CA 1.016 53.904 53.050 -0.270 0.000 0.918 68 N CB 0.039 38.244 38.487 -0.470 0.000 0.966 68 N HN 0.526 nan 8.380 nan 0.000 0.448 69 Q N -0.643 118.955 119.800 -0.336 0.000 2.376 69 Q HA 0.174 4.498 4.340 -0.027 0.000 0.206 69 Q C -0.248 175.387 176.000 -0.609 0.000 0.921 69 Q CA 0.251 55.718 55.803 -0.561 0.000 0.911 69 Q CB 0.150 28.332 28.738 -0.926 0.000 1.032 69 Q HN 0.318 nan 8.270 nan 0.000 0.510 70 F N 0.584 120.532 119.950 -0.004 0.000 2.493 70 F HA 0.406 4.917 4.527 -0.027 0.000 0.329 70 F C 0.743 176.529 175.800 -0.023 0.000 1.126 70 F CA -1.134 56.873 58.000 0.011 0.000 0.937 70 F CB 1.963 40.985 39.000 0.036 0.000 1.146 70 F HN 0.001 nan 8.300 nan 0.000 0.442 71 D N 1.212 121.704 120.400 0.154 0.000 2.144 71 D HA -0.173 4.451 4.640 -0.027 0.000 0.199 71 D C 2.111 178.370 176.300 -0.067 0.000 0.984 71 D CA 1.302 55.318 54.000 0.027 0.000 0.834 71 D CB -0.016 40.795 40.800 0.019 0.000 0.955 71 D HN 0.628 nan 8.370 nan 0.000 0.465 72 E N 0.927 121.089 120.200 -0.064 0.000 2.333 72 E HA -0.155 4.179 4.350 -0.027 0.000 0.198 72 E C 1.769 178.283 176.600 -0.144 0.000 1.007 72 E CA 0.512 56.808 56.400 -0.173 0.000 0.845 72 E CB -0.503 29.052 29.700 -0.241 0.000 0.766 72 E HN 0.359 nan 8.360 nan 0.000 0.507 73 L N 0.066 121.247 121.223 -0.070 0.000 2.592 73 L HA 0.222 4.546 4.340 -0.027 0.000 0.227 73 L C 1.505 178.332 176.870 -0.073 0.000 1.127 73 L CA 0.044 54.822 54.840 -0.103 0.000 0.884 73 L CB 0.096 42.087 42.059 -0.113 0.000 1.065 73 L HN -0.061 nan 8.230 nan 0.000 0.457 74 R N -0.440 120.040 120.500 -0.034 0.000 2.690 74 R HA 0.358 4.682 4.340 -0.027 0.000 0.419 74 R C -0.221 176.100 176.300 0.035 0.000 1.090 74 R CA -0.171 55.974 56.100 0.075 0.000 1.064 74 R CB 0.626 30.994 30.300 0.114 0.000 1.391 74 R HN 0.207 nan 8.270 nan 0.000 0.586 75 M N 0.701 120.260 119.600 -0.068 0.000 2.359 75 M HA 0.575 5.039 4.480 -0.027 0.000 0.322 75 M C -0.042 176.265 176.300 0.011 0.000 1.166 75 M CA -0.285 54.930 55.300 -0.141 0.000 1.067 75 M CB 1.784 34.247 32.600 -0.229 0.000 1.523 75 M HN 0.172 nan 8.290 nan 0.000 0.467 76 A N 1.719 124.487 122.820 -0.086 0.000 2.586 76 A HA 0.739 5.043 4.320 -0.027 0.000 0.290 76 A C -1.660 175.865 177.584 -0.098 0.000 1.086 76 A CA -0.759 51.245 52.037 -0.054 0.000 0.665 76 A CB 1.312 20.250 19.000 -0.104 0.000 1.279 76 A HN 0.619 nan 8.150 nan 0.000 0.423 77 I N 1.433 121.920 120.570 -0.139 0.000 2.321 77 I HA 0.498 4.652 4.170 -0.027 0.000 0.291 77 I C 0.281 176.314 176.117 -0.140 0.000 0.998 77 I CA 0.029 61.271 61.300 -0.097 0.000 1.227 77 I CB 0.854 38.801 38.000 -0.087 0.000 1.368 77 I HN 0.838 nan 8.210 nan 0.000 0.466 81 D N 0.304 120.711 120.400 0.012 0.000 3.059 81 D HA -0.212 4.411 4.640 -0.027 0.000 0.220 81 D C -0.048 176.286 176.300 0.056 0.000 1.169 81 D CA 1.273 55.298 54.000 0.041 0.000 0.902 81 D CB -0.591 40.239 40.800 0.050 0.000 1.116 81 D HN 0.486 nan 8.370 nan 0.000 0.417 82 E N -0.628 119.585 120.200 0.023 0.000 2.299 82 E HA 0.556 4.890 4.350 -0.027 0.000 0.265 82 E C -0.789 175.812 176.600 0.002 0.000 0.911 82 E CA -1.295 55.125 56.400 0.034 0.000 0.789 82 E CB 2.009 31.719 29.700 0.017 0.000 1.246 82 E HN 0.016 nan 8.360 nan 0.000 0.427 83 L N 3.586 124.816 121.223 0.011 0.000 2.319 83 L HA 0.403 4.727 4.340 -0.027 0.000 0.280 83 L C -0.688 176.103 176.870 -0.132 0.000 1.099 83 L CA 0.185 54.987 54.840 -0.063 0.000 0.828 83 L CB 0.174 42.118 42.059 -0.193 0.000 1.150 83 L HN 0.481 nan 8.230 nan 0.000 0.442 84 I N 2.688 123.116 120.570 -0.237 0.000 2.957 84 I HA 0.775 4.929 4.170 -0.027 0.000 0.310 84 I C -1.246 174.649 176.117 -0.370 0.000 1.063 84 I CA -1.017 60.108 61.300 -0.292 0.000 1.033 84 I CB 2.276 39.959 38.000 -0.530 0.000 1.230 84 I HN 0.226 nan 8.210 nan 0.000 0.447 85 V N 2.766 122.522 119.914 -0.263 0.000 2.487 85 V HA 0.324 4.428 4.120 -0.027 0.000 0.298 85 V C -0.980 175.041 176.094 -0.122 0.000 1.028 85 V CA -0.286 61.886 62.300 -0.213 0.000 0.860 85 V CB 1.370 33.154 31.823 -0.065 0.000 0.991 85 V HN 0.722 nan 8.190 nan 0.000 0.427 86 W N 2.881 124.191 121.300 0.018 0.000 2.216 86 W HA 0.259 4.901 4.660 -0.030 0.000 0.326 86 W C 1.107 177.653 176.519 0.045 0.000 1.319 86 W CA -0.365 57.015 57.345 0.059 0.000 1.213 86 W CB 0.480 29.944 29.460 0.006 0.000 1.171 86 W HN 0.603 nan 8.180 nan 0.000 0.557 87 D N 0.687 121.284 120.400 0.327 0.000 2.149 87 D HA -0.113 4.511 4.640 -0.027 0.000 0.198 87 D C 0.668 177.058 176.300 0.151 0.000 0.990 87 D CA 1.389 55.499 54.000 0.183 0.000 0.839 87 D CB 0.193 41.085 40.800 0.154 0.000 0.948 87 D HN 0.141 nan 8.370 nan 0.000 0.460 88 S N -1.230 114.577 115.700 0.179 0.000 2.547 88 S HA 0.532 4.986 4.470 -0.027 0.000 0.270 88 S C -1.484 173.138 174.600 0.037 0.000 1.150 88 S CA -0.845 57.409 58.200 0.090 0.000 0.850 88 S CB 1.305 64.578 63.200 0.121 0.000 1.118 88 S HN -0.046 nan 8.310 nan 0.000 0.461 89 V N 0.777 120.659 119.914 -0.053 0.000 2.864 89 V HA 0.781 4.885 4.120 -0.027 0.000 0.314 89 V C -1.188 174.878 176.094 -0.047 0.000 1.073 89 V CA -0.809 61.416 62.300 -0.125 0.000 0.956 89 V CB 1.892 33.616 31.823 -0.166 0.000 1.023 89 V HN 0.786 nan 8.190 nan 0.000 0.435 90 D N 3.457 123.857 120.400 0.001 0.000 2.185 90 D HA 0.528 5.152 4.640 -0.027 0.000 0.247 90 D C -2.737 173.660 176.300 0.162 0.000 1.027 90 D CA -1.411 52.675 54.000 0.143 0.000 0.861 90 D CB 2.172 43.063 40.800 0.151 0.000 1.202 90 D HN 0.541 nan 8.370 nan 0.000 0.453 91 P HA 0.083 nan 4.420 nan 0.000 0.276 91 P C -0.834 176.681 177.300 0.358 0.000 1.230 91 P CA -0.315 62.964 63.100 0.298 0.000 0.776 91 P CB 0.911 32.832 31.700 0.368 0.000 0.888 92 Q N 3.364 123.331 119.800 0.280 0.000 2.333 92 Q HA 0.523 4.847 4.340 -0.027 0.000 0.265 92 Q C -1.416 174.702 176.000 0.197 0.000 0.989 92 Q CA -0.731 55.149 55.803 0.128 0.000 0.842 92 Q CB 0.478 29.269 28.738 0.089 0.000 1.262 92 Q HN 0.424 nan 8.270 nan 0.000 0.451 93 F N -0.323 119.727 119.950 0.167 0.000 2.593 93 F HA 0.688 5.199 4.527 -0.027 0.000 0.320 93 F C -0.298 175.640 175.800 0.230 0.000 1.060 93 F CA -1.142 56.966 58.000 0.181 0.000 0.940 93 F CB 1.048 40.110 39.000 0.104 0.000 1.268 93 F HN 0.340 nan 8.300 nan 0.000 0.475 94 T N -0.130 114.688 114.554 0.440 0.000 2.909 94 T HA 0.693 5.027 4.350 -0.027 0.000 0.289 94 T C -0.737 174.267 174.700 0.506 0.000 1.005 94 T CA -0.611 61.701 62.100 0.354 0.000 1.084 94 T CB 1.376 70.331 68.868 0.144 0.000 0.975 94 T HN 0.663 nan 8.240 nan 0.000 0.509 95 V N 3.493 123.628 119.914 0.367 0.000 2.531 95 V HA 0.502 4.606 4.120 -0.027 0.000 0.301 95 V C -0.795 175.392 176.094 0.156 0.000 1.034 95 V CA -1.027 61.451 62.300 0.296 0.000 0.865 95 V CB 1.485 33.425 31.823 0.195 0.000 0.995 95 V HN 0.935 nan 8.190 nan 0.000 0.424 96 F N 4.539 124.510 119.950 0.036 0.000 2.404 96 F HA 0.556 5.066 4.527 -0.028 0.000 0.339 96 F C 0.278 176.020 175.800 -0.097 0.000 1.105 96 F CA -0.337 57.701 58.000 0.062 0.000 1.087 96 F CB 0.812 39.998 39.000 0.310 0.000 1.143 96 F HN 0.506 nan 8.300 nan 0.000 0.491 97 H N 4.662 123.463 119.070 -0.448 0.000 2.581 97 H HA 0.116 4.656 4.556 -0.027 0.000 0.308 97 H C 0.767 175.678 175.328 -0.696 0.000 1.040 97 H CA -0.117 55.709 56.048 -0.370 0.000 1.231 97 H CB 1.788 31.411 29.762 -0.233 0.000 1.396 97 H HN 0.676 nan 8.280 nan 0.000 0.467 98 Q N 2.869 122.539 119.800 -0.217 0.000 2.167 98 Q HA -0.124 4.199 4.340 -0.027 0.000 0.202 98 Q C 1.269 177.217 176.000 -0.088 0.000 0.970 98 Q CA 1.872 57.613 55.803 -0.103 0.000 0.855 98 Q CB 0.174 28.989 28.738 0.128 0.000 0.911 98 Q HN 0.717 nan 8.270 nan 0.000 0.438 99 E N 0.015 120.179 120.200 -0.060 0.000 2.072 99 E HA -0.108 4.225 4.350 -0.027 0.000 0.191 99 E C 2.044 178.601 176.600 -0.072 0.000 0.985 99 E CA 1.898 58.271 56.400 -0.044 0.000 0.801 99 E CB -0.425 29.254 29.700 -0.034 0.000 0.750 99 E HN 0.720 nan 8.360 nan 0.000 0.452 100 T N -2.648 111.839 114.554 -0.112 0.000 3.022 100 T HA 0.176 4.510 4.350 -0.027 0.000 0.250 100 T C 0.157 174.790 174.700 -0.112 0.000 1.060 100 T CA 0.054 62.093 62.100 -0.102 0.000 1.013 100 T CB -0.138 68.664 68.868 -0.111 0.000 0.982 100 T HN 0.133 nan 8.240 nan 0.000 0.508 101 E N 1.727 121.790 120.200 -0.229 0.000 2.389 101 E HA -0.164 4.170 4.350 -0.027 0.000 0.243 101 E C -0.190 176.368 176.600 -0.070 0.000 1.154 101 E CA 0.634 56.896 56.400 -0.230 0.000 0.723 101 E CB -2.168 27.554 29.700 0.036 0.000 1.261 101 E HN 0.869 nan 8.360 nan 0.000 0.390 102 T N -2.245 112.215 114.554 -0.157 0.000 2.907 102 T HA 0.770 5.104 4.350 -0.027 0.000 0.290 102 T C -0.257 174.544 174.700 0.169 0.000 1.066 102 T CA -1.013 61.122 62.100 0.058 0.000 1.012 102 T CB 1.701 70.553 68.868 -0.026 0.000 1.184 102 T HN 0.267 nan 8.240 nan 0.000 0.522 103 F N -0.712 119.316 119.950 0.129 0.000 2.618 103 F HA 0.923 5.433 4.527 -0.029 0.000 0.332 103 F C -0.544 175.287 175.800 0.052 0.000 1.061 103 F CA -1.007 57.051 58.000 0.097 0.000 0.974 103 F CB 1.549 40.667 39.000 0.198 0.000 1.310 103 F HN 0.663 nan 8.300 nan 0.000 0.491 104 S N 0.035 115.804 115.700 0.115 0.000 2.632 104 S HA 0.863 5.317 4.470 -0.027 0.000 0.289 104 S C -1.148 173.506 174.600 0.089 0.000 1.115 104 S CA -0.640 57.546 58.200 -0.024 0.000 0.889 104 S CB 1.737 65.000 63.200 0.106 0.000 1.116 104 S HN 1.000 nan 8.310 nan 0.000 0.486 105 A N 1.746 124.516 122.820 -0.084 0.000 2.331 105 A HA 0.847 5.151 4.320 -0.027 0.000 0.320 105 A C -1.032 176.445 177.584 -0.177 0.000 1.138 105 A CA -0.517 51.493 52.037 -0.045 0.000 0.790 105 A CB 0.349 19.377 19.000 0.046 0.000 1.206 105 A HN 0.716 nan 8.150 nan 0.000 0.470 106 L N 1.418 122.374 121.223 -0.445 0.000 2.309 106 L HA 0.763 5.087 4.340 -0.027 0.000 0.261 106 L C 0.271 176.705 176.870 -0.725 0.000 1.021 106 L CA -0.706 53.799 54.840 -0.558 0.000 0.823 106 L CB 2.569 44.288 42.059 -0.568 0.000 1.366 106 L HN 0.872 nan 8.230 nan 0.000 0.423 107 S N -0.307 115.193 115.700 -0.334 0.000 2.599 107 S HA 0.840 5.294 4.470 -0.027 0.000 0.287 107 S C -0.784 173.884 174.600 0.114 0.000 1.105 107 S CA -0.789 57.362 58.200 -0.082 0.000 0.899 107 S CB 1.909 65.102 63.200 -0.010 0.000 1.100 107 S HN 0.876 nan 8.310 nan 0.000 0.482 108 C N -1.119 118.364 119.300 0.304 0.000 3.173 108 C HA 0.846 5.290 4.460 -0.027 0.000 0.310 108 C C -3.319 171.828 174.990 0.261 0.000 1.306 108 C CA -2.011 57.145 59.018 0.230 0.000 1.426 108 C CB 0.675 28.530 27.740 0.191 0.000 1.800 108 C HN 0.671 nan 8.230 nan 0.000 0.470 109 P HA 0.155 nan 4.420 nan 0.000 0.268 109 P C -0.995 176.517 177.300 0.354 0.000 1.204 109 P CA 0.344 63.576 63.100 0.220 0.000 0.768 109 P CB 0.100 31.878 31.700 0.131 0.000 0.842 110 Y N 3.021 123.487 120.300 0.277 0.000 2.336 110 Y HA 0.407 4.941 4.550 -0.026 0.000 0.331 110 Y C 0.331 176.393 175.900 0.269 0.000 1.211 110 Y CA 0.326 58.616 58.100 0.317 0.000 1.346 110 Y CB 0.693 39.228 38.460 0.124 0.000 1.271 110 Y HN 0.315 nan 8.280 nan 0.000 0.538 111 S N 2.245 117.503 115.700 -0.737 0.000 2.536 111 S HA 0.325 4.778 4.470 -0.027 0.000 0.271 111 S C 0.253 174.389 174.600 -0.773 0.000 1.134 111 S CA -0.179 57.728 58.200 -0.487 0.000 0.897 111 S CB 0.917 64.058 63.200 -0.099 0.000 1.094 111 S HN 0.877 nan 8.310 nan 0.000 0.473 112 S N 1.957 117.433 115.700 -0.375 0.000 2.481 112 S HA 0.014 4.467 4.470 -0.027 0.000 0.231 112 S C 0.374 174.996 174.600 0.037 0.000 0.996 112 S CA 0.584 58.729 58.200 -0.091 0.000 0.942 112 S CB -0.437 62.791 63.200 0.046 0.000 0.768 112 S HN 0.758 nan 8.310 nan 0.000 0.520 113 D N 1.405 121.782 120.400 -0.039 0.000 2.352 113 D HA 0.200 4.823 4.640 -0.027 0.000 0.245 113 D C 0.820 177.029 176.300 -0.151 0.000 1.224 113 D CA -0.458 53.510 54.000 -0.054 0.000 0.879 113 D CB 0.323 41.101 40.800 -0.035 0.000 1.057 113 D HN 0.248 nan 8.370 nan 0.000 0.491 114 I N 3.382 123.755 120.570 -0.329 0.000 2.208 114 I HA -0.265 3.888 4.170 -0.027 0.000 0.245 114 I C 1.131 177.055 176.117 -0.321 0.000 1.097 114 I CA 1.312 62.163 61.300 -0.749 0.000 1.363 114 I CB 0.270 37.668 38.000 -1.004 0.000 1.051 114 I HN 0.387 nan 8.210 nan 0.000 0.413 115 D N 0.034 120.362 120.400 -0.120 0.000 2.117 115 D HA -0.236 4.388 4.640 -0.027 0.000 0.198 115 D C 2.036 178.334 176.300 -0.002 0.000 0.982 115 D CA 1.140 55.145 54.000 0.009 0.000 0.828 115 D CB -0.208 40.617 40.800 0.043 0.000 0.967 115 D HN 0.373 nan 8.370 nan 0.000 0.464 116 Q N 0.204 119.993 119.800 -0.018 0.000 2.124 116 Q HA -0.136 4.187 4.340 -0.027 0.000 0.202 116 Q C 1.906 177.900 176.000 -0.008 0.000 0.977 116 Q CA 0.957 56.754 55.803 -0.009 0.000 0.850 116 Q CB -0.664 28.069 28.738 -0.009 0.000 0.901 116 Q HN 0.275 nan 8.270 nan 0.000 0.429 117 F N -0.206 119.668 119.950 -0.127 0.000 2.102 117 F HA -0.209 4.301 4.527 -0.028 0.000 0.298 117 F C 1.701 177.481 175.800 -0.033 0.000 1.105 117 F CA 1.515 59.461 58.000 -0.091 0.000 1.239 117 F CB -0.186 38.732 39.000 -0.137 0.000 0.991 117 F HN 0.094 nan 8.300 nan 0.000 0.474 118 M N -0.298 119.278 119.600 -0.040 0.000 2.149 118 M HA -0.164 4.300 4.480 -0.027 0.000 0.261 118 M C 2.279 178.561 176.300 -0.029 0.000 1.064 118 M CA 1.121 56.402 55.300 -0.031 0.000 1.102 118 M CB -1.559 31.097 32.600 0.093 0.000 1.369 118 M HN 0.103 nan 8.290 nan 0.000 0.408 119 V N 1.389 121.282 119.914 -0.034 0.000 2.295 119 V HA -0.285 3.819 4.120 -0.027 0.000 0.246 119 V C 2.207 178.266 176.094 -0.059 0.000 1.049 119 V CA 1.764 64.050 62.300 -0.024 0.000 1.024 119 V CB -0.835 30.979 31.823 -0.015 0.000 0.648 119 V HN 0.425 nan 8.190 nan 0.000 0.447 120 N N -0.554 118.073 118.700 -0.122 0.000 2.069 120 N HA -0.223 4.501 4.740 -0.027 0.000 0.191 120 N C 1.718 177.151 175.510 -0.128 0.000 1.031 120 N CA 2.050 55.022 53.050 -0.129 0.000 0.852 120 N CB -0.666 37.714 38.487 -0.178 0.000 1.018 120 N HN 0.669 nan 8.380 nan 0.000 0.423 121 Y N 1.636 121.700 120.300 -0.394 0.000 2.070 121 Y HA -0.129 4.404 4.550 -0.028 0.000 0.280 121 Y C 2.215 178.069 175.900 -0.077 0.000 1.148 121 Y CA 1.530 59.457 58.100 -0.288 0.000 1.125 121 Y CB -0.532 37.627 38.460 -0.502 0.000 0.975 121 Y HN -0.026 nan 8.280 nan 0.000 0.492 122 L N -0.284 120.934 121.223 -0.007 0.000 2.079 122 L HA -0.239 4.085 4.340 -0.027 0.000 0.210 122 L C 2.871 179.699 176.870 -0.071 0.000 1.081 122 L CA 1.612 56.431 54.840 -0.035 0.000 0.752 122 L CB -0.892 41.205 42.059 0.064 0.000 0.896 122 L HN 0.383 nan 8.230 nan 0.000 0.433 123 S N -0.144 115.524 115.700 -0.054 0.000 2.348 123 S HA -0.148 4.306 4.470 -0.027 0.000 0.221 123 S C 1.982 176.556 174.600 -0.043 0.000 1.033 123 S CA 1.488 59.661 58.200 -0.044 0.000 1.010 123 S CB -0.348 62.834 63.200 -0.030 0.000 0.891 123 S HN 0.163 nan 8.310 nan 0.000 0.442 124 V N 2.508 122.413 119.914 -0.015 0.000 2.407 124 V HA -0.157 3.947 4.120 -0.027 0.000 0.248 124 V C 2.740 178.887 176.094 0.089 0.000 1.055 124 V CA 1.906 64.262 62.300 0.094 0.000 1.049 124 V CB -0.704 31.209 31.823 0.149 0.000 0.662 124 V HN 0.521 nan 8.190 nan 0.000 0.455 125 M N -0.056 119.503 119.600 -0.067 0.000 2.117 125 M HA -0.140 4.324 4.480 -0.027 0.000 0.262 125 M C 2.526 178.820 176.300 -0.010 0.000 1.065 125 M CA 2.358 57.617 55.300 -0.068 0.000 1.114 125 M CB -1.321 31.128 32.600 -0.252 0.000 1.361 125 M HN 0.619 nan 8.290 nan 0.000 0.408 126 E N 0.794 120.968 120.200 -0.044 0.000 2.023 126 E HA -0.239 4.095 4.350 -0.027 0.000 0.196 126 E C 2.118 178.666 176.600 -0.086 0.000 1.003 126 E CA 1.990 58.364 56.400 -0.044 0.000 0.809 126 E CB -0.943 nan 29.700 nan 0.000 0.755 126 E HN 0.578 nan 8.360 nan 0.000 0.449 127 R N -1.631 118.768 120.500 -0.168 0.000 2.096 127 R HA -0.098 4.226 4.340 -0.027 0.000 0.235 127 R C 1.006 177.029 176.300 -0.462 0.000 1.127 127 R CA 1.791 57.661 56.100 -0.383 0.000 0.968 127 R CB -0.189 29.752 30.300 -0.599 0.000 0.861 127 R HN 0.557 nan 8.270 nan 0.000 0.440 128 Y N 0.160 120.464 120.300 0.007 0.000 2.660 128 Y HA 0.174 4.708 4.550 -0.026 0.000 0.254 128 Y C 1.111 177.050 175.900 0.064 0.000 1.176 128 Y CA -0.481 57.633 58.100 0.024 0.000 1.195 128 Y CB 0.528 39.002 38.460 0.023 0.000 1.190 128 Y HN 0.068 nan 8.280 nan 0.000 0.535 129 K N -1.249 119.249 120.400 0.164 0.000 2.211 129 K HA -0.092 4.212 4.320 -0.027 0.000 0.204 129 K C 1.204 177.910 176.600 0.176 0.000 1.047 129 K CA 1.903 58.299 56.287 0.182 0.000 0.935 129 K CB -0.258 32.312 32.500 0.118 0.000 0.728 129 K HN 0.014 nan 8.250 nan 0.000 0.452 130 S N 0.539 116.287 115.700 0.081 0.000 2.556 130 S HA 0.009 4.463 4.470 -0.027 0.000 0.216 130 S C -0.154 174.390 174.600 -0.094 0.000 0.970 130 S CA -0.305 57.888 58.200 -0.012 0.000 0.912 130 S CB 0.075 63.264 63.200 -0.017 0.000 0.790 130 S HN 0.310 nan 8.310 nan 0.000 0.504 131 D N 2.511 122.905 120.400 -0.010 0.000 2.316 131 D HA 0.123 4.747 4.640 -0.027 0.000 0.245 131 D C 1.002 177.184 176.300 -0.196 0.000 1.171 131 D CA 0.146 54.127 54.000 -0.032 0.000 0.856 131 D CB 1.345 42.238 40.800 0.155 0.000 1.090 131 D HN 0.209 nan 8.370 nan 0.000 0.476 132 T N 0.499 114.884 114.554 -0.283 0.000 3.107 132 T HA 0.117 4.450 4.350 -0.027 0.000 0.249 132 T C 0.838 175.435 174.700 -0.172 0.000 1.096 132 T CA -0.178 61.724 62.100 -0.329 0.000 1.012 132 T CB 0.060 68.722 68.868 -0.344 0.000 0.977 132 T HN 0.172 nan 8.240 nan 0.000 0.527 133 K N 0.568 120.895 120.400 -0.122 0.000 2.380 133 K HA 0.187 4.490 4.320 -0.027 0.000 0.267 133 K C 1.058 177.541 176.600 -0.194 0.000 0.990 133 K CA -0.463 55.751 56.287 -0.121 0.000 0.946 133 K CB 0.646 33.105 32.500 -0.069 0.000 0.937 133 K HN -0.005 nan 8.250 nan 0.000 0.491 134 L N 2.088 123.137 121.223 -0.290 0.000 2.046 134 L HA -0.049 4.275 4.340 -0.027 0.000 0.208 134 L C 0.176 176.606 176.870 -0.734 0.000 1.077 134 L CA 1.808 56.299 54.840 -0.582 0.000 0.747 134 L CB 0.028 41.691 42.059 -0.660 0.000 0.896 134 L HN 0.500 nan 8.230 nan 0.000 0.432 135 F N -0.368 119.512 119.950 -0.118 0.000 2.449 135 F HA 0.377 4.887 4.527 -0.029 0.000 0.344 135 F C -1.575 174.118 175.800 -0.178 0.000 1.180 135 F CA -1.671 56.244 58.000 -0.142 0.000 1.209 135 F CB 0.378 39.304 39.000 -0.124 0.000 1.440 135 F HN -0.068 nan 8.300 nan 0.000 0.526 136 P HA -0.192 nan 4.420 nan 0.000 0.217 136 P C 1.064 178.173 177.300 -0.318 0.000 1.148 136 P CA 1.559 64.522 63.100 -0.228 0.000 0.828 136 P CB 0.204 31.664 31.700 -0.399 0.000 0.783 137 Q N -1.511 118.055 119.800 -0.390 0.000 2.451 137 Q HA 0.255 4.579 4.340 -0.027 0.000 0.206 137 Q C 1.168 177.115 176.000 -0.089 0.000 0.947 137 Q CA 0.488 56.131 55.803 -0.268 0.000 0.937 137 Q CB 0.012 28.590 28.738 -0.266 0.000 1.025 137 Q HN 0.211 nan 8.270 nan 0.000 0.511 138 G N 0.155 108.928 108.800 -0.044 0.000 2.475 138 G HA2 -0.248 3.696 3.960 -0.027 0.000 0.223 138 G HA3 -0.248 3.696 3.960 -0.027 0.000 0.223 138 G C -0.429 174.405 174.900 -0.111 0.000 1.201 138 G CA -0.530 44.546 45.100 -0.039 0.000 0.962 138 G HN 0.068 nan 8.290 nan 0.000 0.586 139 V N 1.433 121.266 119.914 -0.136 0.000 2.843 139 V HA 0.408 4.512 4.120 -0.027 0.000 0.305 139 V C 1.347 177.300 176.094 -0.235 0.000 1.065 139 V CA 0.718 62.886 62.300 -0.220 0.000 1.116 139 V CB 1.035 32.769 31.823 -0.149 0.000 0.968 139 V HN 0.896 nan 8.190 nan 0.000 0.487 140 T N 6.304 120.650 114.554 -0.348 0.000 2.901 140 T HA 0.242 4.576 4.350 -0.027 0.000 0.301 140 T C -2.101 172.486 174.700 -0.189 0.000 1.012 140 T CA -0.503 61.417 62.100 -0.300 0.000 1.135 140 T CB 0.669 69.250 68.868 -0.478 0.000 0.936 140 T HN 0.614 nan 8.240 nan 0.000 0.539 141 P HA 0.113 nan 4.420 nan 0.000 0.266 141 P C 0.659 177.927 177.300 -0.054 0.000 1.195 141 P CA -0.012 63.036 63.100 -0.086 0.000 0.768 141 P CB 0.606 32.262 31.700 -0.072 0.000 0.838 142 E N 1.241 121.375 120.200 -0.110 0.000 2.150 142 E HA -0.136 4.198 4.350 -0.027 0.000 0.193 142 E C 0.533 176.864 176.600 -0.449 0.000 0.985 142 E CA 0.813 57.169 56.400 -0.073 0.000 0.814 142 E CB -0.177 29.521 29.700 -0.003 0.000 0.752 142 E HN 0.545 nan 8.360 nan 0.000 0.466 143 N N 1.913 120.015 118.700 -0.997 0.000 3.034 143 N HA -0.030 4.693 4.740 -0.027 0.000 0.265 143 N C -0.660 174.514 175.510 -0.560 0.000 1.166 143 N CA 0.056 52.206 53.050 -1.501 0.000 1.081 143 N CB -0.133 37.407 38.487 -1.578 0.000 1.378 143 N HN 0.216 nan 8.380 nan 0.000 0.520 144 H N 0.218 119.069 119.070 -0.365 0.000 2.907 144 H HA 0.686 5.225 4.556 -0.029 0.000 0.361 144 H C -0.810 174.477 175.328 -0.069 0.000 1.194 144 H CA -1.136 54.827 56.048 -0.141 0.000 1.152 144 H CB 1.805 31.530 29.762 -0.060 0.000 1.867 144 H HN 0.283 nan 8.280 nan 0.000 0.561 145 L N -0.084 121.156 121.223 0.027 0.000 2.388 145 L HA 0.631 4.955 4.340 -0.027 0.000 0.264 145 L C -1.436 175.562 176.870 0.214 0.000 0.998 145 L CA -0.936 53.919 54.840 0.025 0.000 0.817 145 L CB 2.313 44.340 42.059 -0.054 0.000 1.338 145 L HN 0.497 nan 8.230 nan 0.000 0.414 146 N N 2.278 121.113 118.700 0.225 0.000 2.421 146 N HA 0.748 5.472 4.740 -0.027 0.000 0.285 146 N C -1.273 174.342 175.510 0.175 0.000 1.027 146 N CA -0.319 52.876 53.050 0.241 0.000 0.918 146 N CB 1.929 40.577 38.487 0.269 0.000 1.152 146 N HN 0.556 nan 8.380 nan 0.000 0.485 147 I N 0.687 121.379 120.570 0.205 0.000 2.545 147 I HA 0.433 4.587 4.170 -0.027 0.000 0.292 147 I C -0.494 175.755 176.117 0.221 0.000 1.040 147 I CA -0.528 60.887 61.300 0.191 0.000 1.068 147 I CB 1.997 40.114 38.000 0.195 0.000 1.251 147 I HN 0.367 nan 8.210 nan 0.000 0.424 148 S N 3.753 119.545 115.700 0.154 0.000 2.569 148 S HA 0.919 5.372 4.470 -0.027 0.000 0.280 148 S C -1.357 173.269 174.600 0.043 0.000 1.111 148 S CA -0.423 57.839 58.200 0.103 0.000 0.887 148 S CB 1.872 65.055 63.200 -0.029 0.000 1.095 148 S HN 0.721 nan 8.310 nan 0.000 0.476 149 A N 2.444 125.239 122.820 -0.042 0.000 2.414 149 A HA 0.822 5.125 4.320 -0.027 0.000 0.306 149 A C -1.732 175.630 177.584 -0.370 0.000 1.054 149 A CA -0.503 51.401 52.037 -0.221 0.000 0.724 149 A CB 1.111 19.841 19.000 -0.450 0.000 1.267 149 A HN 0.643 nan 8.150 nan 0.000 0.418 150 L N 3.701 124.697 121.223 -0.379 0.000 2.502 150 L HA 0.387 4.711 4.340 -0.027 0.000 0.247 150 L C -1.754 174.752 176.870 -0.608 0.000 1.180 150 L CA -0.906 53.707 54.840 -0.378 0.000 0.956 150 L CB 1.666 43.772 42.059 0.078 0.000 1.282 150 L HN 0.519 nan 8.230 nan 0.000 0.470 151 P HA -0.091 nan 4.420 nan 0.000 0.233 151 P C 0.915 177.773 177.300 -0.736 0.000 1.167 151 P CA 0.819 63.370 63.100 -0.916 0.000 0.770 151 P CB 0.124 31.224 31.700 -0.999 0.000 0.837 152 W N -0.237 120.930 121.300 -0.221 0.000 3.003 152 W HA 0.316 4.959 4.660 -0.028 0.000 0.257 152 W C 0.543 176.981 176.519 -0.135 0.000 1.308 152 W CA 0.122 57.360 57.345 -0.179 0.000 1.529 152 W CB 0.135 29.487 29.460 -0.181 0.000 1.115 152 W HN -0.234 nan 8.180 nan 0.000 0.659 153 V N 1.149 121.096 119.914 0.055 0.000 3.012 153 V HA 0.301 4.405 4.120 -0.027 0.000 0.307 153 V C -0.546 175.511 176.094 -0.062 0.000 1.166 153 V CA -0.982 61.344 62.300 0.043 0.000 0.974 153 V CB 2.200 34.109 31.823 0.143 0.000 1.040 153 V HN -0.070 nan 8.190 nan 0.000 0.428 154 N N 3.779 122.442 118.700 -0.062 0.000 2.524 154 N HA 0.521 5.245 4.740 -0.027 0.000 0.283 154 N C -1.321 174.194 175.510 0.009 0.000 1.142 154 N CA -0.038 52.931 53.050 -0.134 0.000 0.984 154 N CB 1.527 39.961 38.487 -0.088 0.000 1.155 154 N HN 0.571 nan 8.380 nan 0.000 0.467 155 F N 0.150 120.122 119.950 0.037 0.000 2.613 155 F HA 0.509 5.022 4.527 -0.024 0.000 0.314 155 F C 0.028 175.866 175.800 0.063 0.000 1.075 155 F CA -1.151 56.889 58.000 0.067 0.000 0.945 155 F CB 0.895 39.965 39.000 0.117 0.000 1.310 155 F HN 0.262 nan 8.300 nan 0.000 0.467 156 D N 0.184 120.832 120.400 0.414 0.000 2.392 156 D HA 0.101 4.724 4.640 -0.027 0.000 0.206 156 D C 0.089 176.579 176.300 0.318 0.000 1.046 156 D CA 0.955 55.128 54.000 0.287 0.000 0.865 156 D CB 0.864 41.758 40.800 0.156 0.000 0.969 156 D HN 0.538 nan 8.370 nan 0.000 0.509 157 S N -0.408 115.467 115.700 0.293 0.000 2.556 157 S HA 0.637 5.091 4.470 -0.027 0.000 0.271 157 S C -1.408 173.052 174.600 -0.233 0.000 1.135 157 S CA -0.886 57.365 58.200 0.085 0.000 0.858 157 S CB 2.367 65.582 63.200 0.026 0.000 1.114 157 S HN 0.004 nan 8.310 nan 0.000 0.468 158 F N 2.204 121.901 119.950 -0.422 0.000 2.615 158 F HA 0.651 5.163 4.527 -0.025 0.000 0.312 158 F C -1.288 174.361 175.800 -0.252 0.000 1.119 158 F CA -0.339 57.315 58.000 -0.576 0.000 0.979 158 F CB 1.788 40.175 39.000 -1.022 0.000 1.266 158 F HN 0.930 nan 8.300 nan 0.000 0.444 159 N N 6.122 124.323 118.700 -0.833 0.000 2.264 159 N HA 0.449 5.173 4.740 -0.027 0.000 0.288 159 N C -2.165 173.007 175.510 -0.563 0.000 1.094 159 N CA -0.441 52.346 53.050 -0.438 0.000 0.817 159 N CB 2.299 40.636 38.487 -0.250 0.000 1.604 159 N HN 0.752 nan 8.380 nan 0.000 0.473 160 L N 2.434 123.499 121.223 -0.265 0.000 2.275 160 L HA 0.395 4.718 4.340 -0.027 0.000 0.288 160 L C -0.184 176.619 176.870 -0.110 0.000 1.046 160 L CA -0.577 54.166 54.840 -0.161 0.000 0.805 160 L CB 0.911 42.975 42.059 0.009 0.000 1.193 160 L HN 0.496 nan 8.230 nan 0.000 0.426 161 N N 2.709 121.356 118.700 -0.088 0.000 2.527 161 N HA 0.330 5.054 4.740 -0.027 0.000 0.236 161 N C -1.126 174.397 175.510 0.021 0.000 0.999 161 N CA -0.385 52.645 53.050 -0.033 0.000 0.935 161 N CB 1.505 39.967 38.487 -0.042 0.000 1.132 161 N HN 0.171 nan 8.380 nan 0.000 0.511 162 V N 1.961 121.918 119.914 0.072 0.000 2.398 162 V HA 0.340 4.444 4.120 -0.027 0.000 0.286 162 V C 1.125 177.329 176.094 0.182 0.000 1.026 162 V CA -0.483 61.895 62.300 0.131 0.000 0.868 162 V CB 1.240 33.167 31.823 0.173 0.000 0.982 162 V HN 0.781 nan 8.190 nan 0.000 0.443 163 A N 3.936 126.822 122.820 0.110 0.000 1.972 163 A HA 0.052 4.355 4.320 -0.027 0.000 0.219 163 A C 1.149 178.767 177.584 0.056 0.000 1.169 163 A CA 1.850 53.933 52.037 0.076 0.000 0.635 163 A CB -0.589 18.435 19.000 0.041 0.000 0.810 163 A HN 1.222 nan 8.150 nan 0.000 0.446 164 N N -0.995 117.743 118.700 0.064 0.000 2.454 164 N HA 0.501 5.225 4.740 -0.027 0.000 0.291 164 N C -0.482 175.059 175.510 0.053 0.000 1.079 164 N CA -0.076 52.954 53.050 -0.032 0.000 0.893 164 N CB 0.427 38.891 38.487 -0.038 0.000 1.512 164 N HN 0.650 nan 8.380 nan 0.000 0.497 165 F N -0.833 119.159 119.950 0.071 0.000 2.791 165 F HA 0.399 4.927 4.527 0.002 0.000 0.316 165 F C 0.429 176.356 175.800 0.211 0.000 1.134 165 F CA -0.532 57.548 58.000 0.134 0.000 1.222 165 F CB -0.592 38.498 39.000 0.150 0.000 1.034 165 F HN 0.270 nan 8.300 nan 0.000 0.516 166 T N 2.332 116.837 114.554 -0.081 0.000 2.819 166 T HA -0.098 4.236 4.350 -0.027 0.000 0.282 166 T C 0.310 175.054 174.700 0.073 0.000 1.013 166 T CA 1.188 63.295 62.100 0.012 0.000 1.159 166 T CB -0.169 68.671 68.868 -0.047 0.000 1.007 166 T HN 0.440 nan 8.240 nan 0.000 0.514 167 D N 0.200 120.590 120.400 -0.017 0.000 2.955 167 D HA -0.196 4.427 4.640 -0.027 0.000 0.226 167 D C -0.448 175.428 176.300 -0.706 0.000 1.178 167 D CA 1.028 54.692 54.000 -0.560 0.000 0.808 167 D CB -1.462 39.092 40.800 -0.410 0.000 1.099 167 D HN 0.729 nan 8.370 nan 0.000 0.421 168 Y N 0.331 120.496 120.300 -0.225 0.000 2.434 168 Y HA 0.351 4.884 4.550 -0.027 0.000 0.341 168 Y C 0.093 176.100 175.900 0.180 0.000 0.965 168 Y CA -0.881 57.190 58.100 -0.047 0.000 1.205 168 Y CB 0.055 38.606 38.460 0.151 0.000 1.121 168 Y HN -0.212 nan 8.280 nan 0.000 0.507 169 F N 3.310 123.045 119.950 -0.358 0.000 2.695 169 F HA 0.433 4.943 4.527 -0.028 0.000 0.303 169 F C 1.221 176.773 175.800 -0.413 0.000 1.091 169 F CA -0.490 57.344 58.000 -0.277 0.000 1.300 169 F CB -0.742 38.150 39.000 -0.181 0.000 1.071 169 F HN 0.538 nan 8.300 nan 0.000 0.578 170 A N 2.878 125.314 122.820 -0.639 0.000 2.401 170 A HA 0.462 4.766 4.320 -0.027 0.000 0.259 170 A C -2.117 175.325 177.584 -0.238 0.000 1.103 170 A CA -1.179 50.589 52.037 -0.448 0.000 0.789 170 A CB -0.458 18.164 19.000 -0.630 0.000 1.035 170 A HN -0.101 nan 8.150 nan 0.000 0.491 171 P HA 0.286 nan 4.420 nan 0.000 0.272 171 P C -0.796 176.487 177.300 -0.030 0.000 1.223 171 P CA 0.251 63.267 63.100 -0.140 0.000 0.784 171 P CB 0.530 32.069 31.700 -0.268 0.000 0.923 172 I N 2.705 123.280 120.570 0.009 0.000 2.389 172 I HA 0.388 4.542 4.170 -0.027 0.000 0.288 172 I C 0.155 176.304 176.117 0.054 0.000 0.999 172 I CA -0.641 60.711 61.300 0.088 0.000 1.129 172 I CB 1.166 39.255 38.000 0.148 0.000 1.288 172 I HN 0.127 nan 8.210 nan 0.000 0.444 173 I N 5.291 125.903 120.570 0.069 0.000 2.465 173 I HA 0.432 4.586 4.170 -0.027 0.000 0.291 173 I C -0.408 175.753 176.117 0.074 0.000 1.014 173 I CA -0.093 61.256 61.300 0.082 0.000 1.093 173 I CB 2.264 40.319 38.000 0.093 0.000 1.267 173 I HN 0.463 nan 8.210 nan 0.000 0.431 174 T N 6.748 121.339 114.554 0.061 0.000 2.848 174 T HA 0.633 4.966 4.350 -0.027 0.000 0.285 174 T C -0.408 174.346 174.700 0.090 0.000 0.995 174 T CA -0.644 61.434 62.100 -0.037 0.000 0.970 174 T CB 1.396 70.018 68.868 -0.411 0.000 0.976 174 T HN 0.347 nan 8.240 nan 0.000 0.441 175 M N 2.180 121.799 119.600 0.032 0.000 2.528 175 M HA 0.772 5.236 4.480 -0.027 0.000 0.321 175 M C 0.049 176.216 176.300 -0.221 0.000 1.153 175 M CA -0.854 54.434 55.300 -0.020 0.000 0.951 175 M CB 2.055 34.674 32.600 0.032 0.000 1.705 175 M HN 0.744 nan 8.290 nan 0.000 0.451 176 A N 1.682 124.183 122.820 -0.532 0.000 2.352 176 A HA 0.611 4.915 4.320 -0.027 0.000 0.299 176 A C -0.681 176.635 177.584 -0.447 0.000 1.160 176 A CA -0.747 50.837 52.037 -0.756 0.000 0.933 176 A CB 0.821 18.884 19.000 -1.562 0.000 1.387 176 A HN 0.803 nan 8.150 nan 0.000 0.487 177 K N 0.263 120.407 120.400 -0.428 0.000 2.401 177 K HA 0.238 4.542 4.320 -0.027 0.000 0.278 177 K C -0.834 175.551 176.600 -0.357 0.000 1.018 177 K CA -0.064 55.953 56.287 -0.449 0.000 0.981 177 K CB 0.103 32.375 32.500 -0.379 0.000 0.933 177 K HN 0.592 nan 8.250 nan 0.000 0.477 178 Y N 1.093 121.242 120.300 -0.252 0.000 2.298 178 Y HA 0.248 4.781 4.550 -0.027 0.000 0.329 178 Y C -0.157 175.641 175.900 -0.171 0.000 1.293 178 Y CA -0.799 57.176 58.100 -0.209 0.000 1.388 178 Y CB 0.404 38.724 38.460 -0.233 0.000 1.309 178 Y HN 0.651 nan 8.280 nan 0.000 0.544 179 Q N -0.493 119.384 119.800 0.128 0.000 2.482 179 Q HA 0.404 4.728 4.340 -0.027 0.000 0.286 179 Q C -1.730 174.300 176.000 0.049 0.000 1.007 179 Q CA -1.165 54.673 55.803 0.058 0.000 0.801 179 Q CB 1.810 30.541 28.738 -0.011 0.000 1.455 179 Q HN 0.677 nan 8.270 nan 0.000 0.398 180 Q N 0.197 120.015 119.800 0.030 0.000 2.288 180 Q HA 0.478 4.802 4.340 -0.027 0.000 0.258 180 Q C -1.172 174.829 176.000 0.002 0.000 0.957 180 Q CA 0.824 56.632 55.803 0.008 0.000 0.919 180 Q CB 0.935 29.675 28.738 0.003 0.000 1.185 180 Q HN 0.761 nan 8.270 nan 0.000 0.408 181 E N 2.176 122.373 120.200 -0.004 0.000 2.675 181 E HA 0.539 4.873 4.350 -0.027 0.000 0.236 181 E C 0.719 177.315 176.600 -0.006 0.000 1.059 181 E CA 0.036 56.434 56.400 -0.003 0.000 0.775 181 E CB 0.510 nan 29.700 nan 0.000 1.356 181 E HN 1.500 nan 8.360 nan 0.000 0.403 182 G N 0.722 109.519 108.800 -0.005 0.000 2.602 182 G HA2 -0.324 3.619 3.960 -0.027 0.000 0.310 182 G HA3 -0.324 3.619 3.960 -0.027 0.000 0.310 182 G C 1.272 176.166 174.900 -0.010 0.000 1.183 182 G CA 1.260 46.356 45.100 -0.006 0.000 0.979 182 G HN 1.522 nan 8.290 nan 0.000 0.545 183 D N 1.170 121.563 120.400 -0.012 0.000 2.339 183 D HA 0.435 5.059 4.640 -0.027 0.000 0.217 183 D C 1.330 177.617 176.300 -0.023 0.000 1.050 183 D CA 1.410 55.401 54.000 -0.016 0.000 0.856 183 D CB -0.081 nan 40.800 nan 0.000 0.922 183 D HN 0.658 nan 8.370 nan 0.000 0.518 184 R N -0.814 119.672 120.500 -0.022 0.000 2.664 184 R HA 0.653 4.976 4.340 -0.027 0.000 0.286 184 R C -1.342 174.936 176.300 -0.037 0.000 0.967 184 R CA -0.913 55.168 56.100 -0.031 0.000 0.933 184 R CB 2.318 32.603 30.300 -0.025 0.000 1.146 184 R HN 0.216 nan 8.270 nan 0.000 0.468 185 L N 3.667 124.853 121.223 -0.062 0.000 2.262 185 L HA 0.385 4.709 4.340 -0.027 0.000 0.288 185 L C -1.142 175.683 176.870 -0.076 0.000 1.035 185 L CA -0.061 54.726 54.840 -0.088 0.000 0.820 185 L CB 0.798 42.748 42.059 -0.183 0.000 1.204 185 L HN 0.425 nan 8.230 nan 0.000 0.424 186 L N 5.532 126.738 121.223 -0.027 0.000 2.317 186 L HA 0.515 4.839 4.340 -0.027 0.000 0.281 186 L C -0.792 176.092 176.870 0.025 0.000 1.024 186 L CA -0.867 53.967 54.840 -0.009 0.000 0.810 186 L CB 1.887 43.944 42.059 -0.002 0.000 1.240 186 L HN 0.470 nan 8.230 nan 0.000 0.427 187 L N 5.738 126.978 121.223 0.028 0.000 2.298 187 L HA 0.589 4.913 4.340 -0.027 0.000 0.284 187 L C -2.491 174.383 176.870 0.007 0.000 1.013 187 L CA -1.577 53.298 54.840 0.059 0.000 0.824 187 L CB 1.458 43.598 42.059 0.135 0.000 1.221 187 L HN 0.239 nan 8.230 nan 0.000 0.418 188 P HA 0.277 nan 4.420 nan 0.000 0.271 188 P C -1.399 175.890 177.300 -0.019 0.000 1.220 188 P CA -0.018 63.044 63.100 -0.063 0.000 0.768 188 P CB 0.921 32.477 31.700 -0.241 0.000 0.848 189 L N 2.703 123.995 121.223 0.115 0.000 2.439 189 L HA 0.558 4.882 4.340 -0.027 0.000 0.270 189 L C -0.563 176.448 176.870 0.235 0.000 0.972 189 L CA -0.300 54.637 54.840 0.161 0.000 0.836 189 L CB 2.013 44.140 42.059 0.113 0.000 1.255 189 L HN 0.192 nan 8.230 nan 0.000 0.404 190 S N 3.572 119.440 115.700 0.280 0.000 2.451 190 S HA 0.826 5.279 4.470 -0.027 0.000 0.301 190 S C -0.979 173.731 174.600 0.183 0.000 1.116 190 S CA -0.480 57.871 58.200 0.252 0.000 1.093 190 S CB 1.233 64.615 63.200 0.304 0.000 1.017 190 S HN 0.423 nan 8.310 nan 0.000 0.482 191 V N 5.131 125.133 119.914 0.146 0.000 2.540 191 V HA 0.555 4.659 4.120 -0.027 0.000 0.302 191 V C -0.340 175.746 176.094 -0.013 0.000 1.035 191 V CA -0.683 61.660 62.300 0.072 0.000 0.873 191 V CB 1.598 33.477 31.823 0.092 0.000 0.992 191 V HN 0.894 nan 8.190 nan 0.000 0.428 192 Q N 3.358 123.117 119.800 -0.068 0.000 2.292 192 Q HA 0.756 5.080 4.340 -0.027 0.000 0.270 192 Q C -1.276 174.586 176.000 -0.229 0.000 1.024 192 Q CA -0.470 55.243 55.803 -0.150 0.000 0.768 192 Q CB 2.221 30.932 28.738 -0.045 0.000 1.250 192 Q HN 0.801 nan 8.270 nan 0.000 0.447 193 V N -0.430 119.218 119.914 -0.444 0.000 3.141 193 V HA 0.578 4.682 4.120 -0.027 0.000 0.312 193 V C -1.006 174.862 176.094 -0.377 0.000 1.157 193 V CA -1.009 61.055 62.300 -0.392 0.000 1.041 193 V CB 1.852 33.356 31.823 -0.531 0.000 1.071 193 V HN 0.865 nan 8.190 nan 0.000 0.441 194 H N 1.023 119.967 119.070 -0.209 0.000 2.527 194 H HA 0.405 4.943 4.556 -0.030 0.000 0.321 194 H C 0.605 175.901 175.328 -0.053 0.000 1.087 194 H CA 0.176 56.208 56.048 -0.027 0.000 1.337 194 H CB 1.224 31.162 29.762 0.293 0.000 1.440 194 H HN 0.925 nan 8.280 nan 0.000 0.490 195 H N 4.075 123.198 119.070 0.089 0.000 2.491 195 H HA -0.036 4.503 4.556 -0.029 0.000 0.290 195 H C 1.608 177.054 175.328 0.196 0.000 1.050 195 H CA 1.293 57.377 56.048 0.060 0.000 1.309 195 H CB 0.013 29.626 29.762 -0.248 0.000 1.392 195 H HN 0.763 nan 8.280 nan 0.000 0.554 196 A N 0.231 123.409 122.820 0.596 0.000 1.972 196 A HA -0.117 4.187 4.320 -0.027 0.000 0.219 196 A C 2.513 180.192 177.584 0.158 0.000 1.169 196 A CA 2.196 54.390 52.037 0.261 0.000 0.635 196 A CB -0.559 18.336 19.000 -0.174 0.000 0.810 196 A HN 0.347 nan 8.150 nan 0.000 0.446 197 V N -5.732 114.136 119.914 -0.076 0.000 3.523 197 V HA 0.281 4.385 4.120 -0.027 0.000 0.255 197 V C 0.576 176.606 176.094 -0.106 0.000 1.226 197 V CA -0.148 62.079 62.300 -0.122 0.000 1.092 197 V CB -0.759 30.802 31.823 -0.436 0.000 0.817 197 V HN 0.379 nan 8.190 nan 0.000 0.458 198 C N 1.586 120.867 119.300 -0.031 0.000 2.547 198 C HA 0.746 5.189 4.460 -0.027 0.000 0.313 198 C C -0.588 174.523 174.990 0.202 0.000 1.191 198 C CA -0.621 58.397 59.018 -0.000 0.000 1.474 198 C CB 1.344 29.034 27.740 -0.084 0.000 2.081 198 C HN 0.518 nan 8.230 nan 0.000 0.476 199 D N 0.877 121.557 120.400 0.466 0.000 2.487 199 D HA 0.365 4.989 4.640 -0.027 0.000 0.262 199 D C 1.151 177.618 176.300 0.277 0.000 1.130 199 D CA -0.253 53.944 54.000 0.329 0.000 1.038 199 D CB 1.002 42.021 40.800 0.366 0.000 1.142 199 D HN 0.691 nan 8.370 nan 0.000 0.575 200 G N -0.131 108.675 108.800 0.010 0.000 2.422 200 G HA2 -0.271 3.673 3.960 -0.027 0.000 0.218 200 G HA3 -0.271 3.673 3.960 -0.027 0.000 0.218 200 G C 1.369 176.290 174.900 0.035 0.000 1.146 200 G CA 0.280 45.358 45.100 -0.036 0.000 0.769 200 G HN 0.448 nan 8.290 nan 0.000 0.547 201 F N 1.495 121.359 119.950 -0.143 0.000 2.091 201 F HA -0.212 4.298 4.527 -0.028 0.000 0.299 201 F C 2.727 178.359 175.800 -0.281 0.000 1.103 201 F CA 2.332 60.183 58.000 -0.248 0.000 1.228 201 F CB -0.146 38.616 39.000 -0.397 0.000 0.984 201 F HN 0.308 nan 8.300 nan 0.000 0.477 202 H N -1.001 118.015 119.070 -0.092 0.000 2.387 202 H HA -0.125 4.415 4.556 -0.027 0.000 0.299 202 H C 2.243 177.424 175.328 -0.245 0.000 1.090 202 H CA 1.660 57.556 56.048 -0.254 0.000 1.332 202 H CB -0.699 29.019 29.762 -0.073 0.000 1.386 202 H HN 0.212 nan 8.280 nan 0.000 0.516 203 V N 0.647 120.568 119.914 0.012 0.000 2.379 203 V HA -0.200 3.904 4.120 -0.027 0.000 0.245 203 V C 2.560 178.662 176.094 0.014 0.000 1.044 203 V CA 1.492 63.832 62.300 0.068 0.000 1.036 203 V CB -0.874 31.056 31.823 0.179 0.000 0.664 203 V HN 0.595 nan 8.190 nan 0.000 0.453 204 A N 0.230 122.989 122.820 -0.101 0.000 1.902 204 A HA -0.258 4.045 4.320 -0.027 0.000 0.217 204 A C 2.386 179.820 177.584 -0.250 0.000 1.181 204 A CA 2.086 54.037 52.037 -0.143 0.000 0.623 204 A CB -0.573 18.336 19.000 -0.152 0.000 0.818 204 A HN 0.490 nan 8.150 nan 0.000 0.443 205 R N -1.455 118.760 120.500 -0.474 0.000 2.083 205 R HA -0.189 4.135 4.340 -0.027 0.000 0.237 205 R C 1.982 178.046 176.300 -0.394 0.000 1.137 205 R CA 2.036 57.799 56.100 -0.562 0.000 0.951 205 R CB -0.525 29.209 30.300 -0.943 0.000 0.851 205 R HN 0.517 nan 8.270 nan 0.000 0.434 206 F N 1.179 120.853 119.950 -0.459 0.000 2.069 206 F HA -0.169 4.343 4.527 -0.025 0.000 0.298 206 F C 1.851 177.604 175.800 -0.079 0.000 1.113 206 F CA 1.626 59.497 58.000 -0.215 0.000 1.214 206 F CB -0.373 38.541 39.000 -0.145 0.000 0.978 206 F HN -0.007 nan 8.300 nan 0.000 0.474 207 I N 0.621 120.978 120.570 -0.355 0.000 2.179 207 I HA -0.351 3.803 4.170 -0.027 0.000 0.242 207 I C 2.134 178.076 176.117 -0.293 0.000 1.088 207 I CA 1.379 62.447 61.300 -0.388 0.000 1.357 207 I CB -0.707 37.225 38.000 -0.114 0.000 1.051 207 I HN 0.223 nan 8.210 nan 0.000 0.409 208 N N 0.770 119.348 118.700 -0.203 0.000 2.104 208 N HA -0.228 4.495 4.740 -0.027 0.000 0.190 208 N C 1.946 177.377 175.510 -0.130 0.000 1.024 208 N CA 1.248 54.212 53.050 -0.143 0.000 0.853 208 N CB -0.455 37.962 38.487 -0.116 0.000 1.008 208 N HN 0.229 nan 8.380 nan 0.000 0.424 209 R N 1.221 121.650 120.500 -0.118 0.000 2.081 209 R HA -0.005 4.318 4.340 -0.027 0.000 0.235 209 R C 2.058 178.269 176.300 -0.149 0.000 1.131 209 R CA 0.784 56.857 56.100 -0.043 0.000 0.960 209 R CB -0.993 29.410 30.300 0.172 0.000 0.856 209 R HN 0.196 nan 8.270 nan 0.000 0.436 210 L N 0.708 121.738 121.223 -0.323 0.000 2.012 210 L HA -0.151 4.173 4.340 -0.027 0.000 0.210 210 L C 2.261 179.008 176.870 -0.205 0.000 1.073 210 L CA 2.221 56.859 54.840 -0.337 0.000 0.748 210 L CB -0.927 40.782 42.059 -0.583 0.000 0.891 210 L HN 0.346 nan 8.230 nan 0.000 0.431 211 Q N 0.049 119.741 119.800 -0.181 0.000 2.096 211 Q HA -0.246 4.078 4.340 -0.027 0.000 0.204 211 Q C 2.043 177.991 176.000 -0.085 0.000 0.982 211 Q CA 2.299 58.033 55.803 -0.114 0.000 0.850 211 Q CB -0.260 28.419 28.738 -0.098 0.000 0.901 211 Q HN 0.674 nan 8.270 nan 0.000 0.422 212 E N -0.185 119.967 120.200 -0.081 0.000 2.058 212 E HA -0.188 4.146 4.350 -0.027 0.000 0.194 212 E C 2.089 178.655 176.600 -0.058 0.000 0.997 212 E CA 1.446 57.812 56.400 -0.056 0.000 0.801 212 E CB -0.268 29.406 29.700 -0.044 0.000 0.746 212 E HN 0.382 nan 8.360 nan 0.000 0.450 213 L N 0.444 121.620 121.223 -0.077 0.000 2.079 213 L HA -0.231 4.093 4.340 -0.027 0.000 0.210 213 L C 2.621 179.454 176.870 -0.062 0.000 1.081 213 L CA 0.745 55.541 54.840 -0.074 0.000 0.752 213 L CB -0.443 41.551 42.059 -0.109 0.000 0.896 213 L HN 0.323 nan 8.230 nan 0.000 0.433 214 C N -0.039 119.218 119.300 -0.072 0.000 2.435 214 C HA -0.096 4.348 4.460 -0.027 0.000 0.279 214 C C 2.240 177.208 174.990 -0.037 0.000 1.321 214 C CA 0.555 59.541 59.018 -0.054 0.000 1.752 214 C CB -1.090 26.616 27.740 -0.056 0.000 1.959 214 C HN 0.553 nan 8.230 nan 0.000 0.500 215 N N 0.801 119.478 118.700 -0.038 0.000 2.398 215 N HA 0.069 4.793 4.740 -0.027 0.000 0.188 215 N C 0.199 175.697 175.510 -0.021 0.000 1.122 215 N CA 0.343 53.376 53.050 -0.029 0.000 0.866 215 N CB 0.105 38.574 38.487 -0.030 0.000 0.970 215 N HN 0.409 nan 8.380 nan 0.000 0.462 216 S N -0.469 115.219 115.700 -0.020 0.000 2.664 216 S HA 0.294 4.748 4.470 -0.027 0.000 0.304 216 S C 0.138 174.736 174.600 -0.003 0.000 1.099 216 S CA -0.689 57.505 58.200 -0.011 0.000 1.003 216 S CB 2.167 65.358 63.200 -0.015 0.000 1.092 216 S HN -0.155 nan 8.310 nan 0.000 0.525 217 K N 1.412 121.814 120.400 0.003 0.000 2.414 217 K HA 0.188 4.492 4.320 -0.027 0.000 0.272 217 K C 1.339 177.947 176.600 0.013 0.000 0.993 217 K CA -0.071 56.223 56.287 0.012 0.000 0.964 217 K CB -0.120 32.389 32.500 0.015 0.000 0.925 217 K HN 0.542 nan 8.250 nan 0.000 0.487 218 L N 0.904 122.137 121.223 0.017 0.000 2.156 218 L HA -0.040 4.284 4.340 -0.027 0.000 0.208 218 L C 1.111 177.971 176.870 -0.016 0.000 1.095 218 L CA 1.401 56.232 54.840 -0.014 0.000 0.770 218 L CB -0.232 41.800 42.059 -0.044 0.000 0.914 218 L HN 0.759 nan 8.230 nan 0.000 0.439 219 K N 0.000 120.412 120.400 0.020 0.000 2.780 219 K HA 0.000 4.304 4.320 -0.027 0.000 0.191 219 K CA 0.000 56.300 56.287 0.021 0.000 0.838 219 K CB 0.000 32.517 32.500 0.028 0.000 1.064 219 K HN 0.000 nan 8.250 nan 0.000 0.543