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 2pv3_1_B DATA FIRST_RESID 25 DATA SEQUENCE VDKVAAVVNN GVVLESDVDG LMQSVKLNAA QARQQLPDDA TLRHQIMERL DATA SEQUENCE IMDQIILQMG QKMGVKISDE QLDQAIANIA KQNNMTLDQM RSRLAYDGLN DATA SEQUENCE YNTYRNQIRK EMIISEVRNN EVRRRITILP QEVESLAQQV GNQNDASTEL DATA SEQUENCE NLSHILIPLP ENPTSDQVNE AESQARAIVD QARNXXDFGK LAIAHSADQQ DATA SEQUENCE ALNGGQMGWG RIQELPGIFA QALSTAKKGD IVGPIRSGVG FHILKVNDLX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXAAQK DRAYRMLMNR KFSEEAASWM QEQRASAYVK DATA SEQUENCE ILS 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 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.097 176.094 0.004 0.000 1.182 25 V CA 0.000 62.302 62.300 0.004 0.000 1.235 25 V CB 0.000 31.825 31.823 0.003 0.000 1.184 26 D N 2.465 122.868 120.400 0.005 0.000 2.443 26 D HA 0.359 5.000 4.640 0.000 0.000 0.221 26 D C 0.231 176.535 176.300 0.007 0.000 1.097 26 D CA -0.011 53.992 54.000 0.006 0.000 0.865 26 D CB 0.978 41.782 40.800 0.006 0.000 1.034 26 D HN 0.434 nan 8.370 nan 0.000 0.511 27 K N 0.942 121.346 120.400 0.008 0.000 2.140 27 K HA 0.373 4.693 4.320 0.000 0.000 0.237 27 K C -0.242 176.365 176.600 0.011 0.000 1.045 27 K CA -0.835 55.457 56.287 0.009 0.000 0.896 27 K CB 0.926 33.432 32.500 0.009 0.000 1.122 27 K HN 0.115 nan 8.250 nan 0.000 0.503 28 V N 2.098 122.020 119.914 0.013 0.000 2.364 28 V HA 0.070 4.190 4.120 0.000 0.000 0.272 28 V C 0.978 177.082 176.094 0.018 0.000 1.036 28 V CA -0.009 62.301 62.300 0.017 0.000 0.880 28 V CB 0.639 32.474 31.823 0.021 0.000 0.991 28 V HN 0.950 nan 8.190 nan 0.000 0.460 29 A N 4.587 127.417 122.820 0.016 0.000 1.883 29 A HA 0.390 4.711 4.320 0.000 0.000 0.217 29 A C 1.121 178.716 177.584 0.018 0.000 1.186 29 A CA 1.603 53.650 52.037 0.015 0.000 0.624 29 A CB -0.049 18.957 19.000 0.010 0.000 0.822 29 A HN 1.419 nan 8.150 nan 0.000 0.444 30 A N -2.223 120.610 122.820 0.021 0.000 2.577 30 A HA 0.535 4.855 4.320 0.000 0.000 0.297 30 A C -0.695 176.917 177.584 0.047 0.000 1.060 30 A CA -0.476 51.579 52.037 0.029 0.000 0.697 30 A CB 0.578 19.585 19.000 0.011 0.000 1.281 30 A HN 0.508 nan 8.150 nan 0.000 0.402 31 V N 1.236 121.201 119.914 0.086 0.000 2.811 31 V HA 0.480 4.600 4.120 0.000 0.000 0.302 31 V C 0.171 176.352 176.094 0.144 0.000 1.063 31 V CA 0.427 62.808 62.300 0.134 0.000 1.088 31 V CB 1.323 33.280 31.823 0.222 0.000 0.982 31 V HN 1.425 nan 8.190 nan 0.000 0.485 32 V N 1.964 121.963 119.914 0.141 0.000 2.757 32 V HA 0.497 4.617 4.120 0.000 0.000 0.262 32 V C -0.395 175.768 176.094 0.115 0.000 0.971 32 V CA -1.183 61.181 62.300 0.107 0.000 0.906 32 V CB 0.428 32.272 31.823 0.034 0.000 1.056 32 V HN 0.913 nan 8.190 nan 0.000 0.489 33 N N 2.944 121.759 118.700 0.192 0.000 5.555 33 N HA -0.231 4.509 4.740 0.000 0.000 0.372 33 N C 0.151 175.691 175.510 0.050 0.000 1.035 33 N CA 1.631 54.747 53.050 0.109 0.000 2.556 33 N CB -0.044 38.476 38.487 0.055 0.000 0.575 33 N HN 1.241 nan 8.380 nan 0.000 0.729 34 N N -0.050 118.647 118.700 -0.005 0.000 2.526 34 N HA 0.358 5.098 4.740 0.000 0.000 0.302 34 N C 0.382 175.891 175.510 -0.001 0.000 1.232 34 N CA 0.658 53.695 53.050 -0.022 0.000 1.127 34 N CB -0.024 38.440 38.487 -0.040 0.000 1.476 34 N HN 0.823 nan 8.380 nan 0.000 0.498 35 G N -1.096 107.713 108.800 0.015 0.000 2.355 35 G HA2 0.449 4.410 3.960 0.000 0.000 0.296 35 G HA3 0.449 4.410 3.960 0.000 0.000 0.296 35 G C -1.529 173.388 174.900 0.027 0.000 1.507 35 G CA -0.468 44.642 45.100 0.017 0.000 0.823 35 G HN 0.744 nan 8.290 nan 0.000 0.569 36 V N -1.941 117.986 119.914 0.021 0.000 2.876 36 V HA 0.897 5.018 4.120 0.000 0.000 0.312 36 V C -0.104 176.000 176.094 0.017 0.000 1.085 36 V CA -1.148 61.166 62.300 0.024 0.000 0.945 36 V CB 1.528 33.364 31.823 0.021 0.000 1.017 36 V HN 0.950 nan 8.190 nan 0.000 0.428 37 V N 4.188 124.112 119.914 0.016 0.000 2.509 37 V HA 0.485 4.605 4.120 0.000 0.000 0.284 37 V C 0.187 176.287 176.094 0.011 0.000 1.047 37 V CA -0.453 61.853 62.300 0.010 0.000 0.952 37 V CB 1.179 33.005 31.823 0.004 0.000 0.988 37 V HN 0.774 nan 8.190 nan 0.000 0.469 38 L N 2.563 123.791 121.223 0.009 0.000 2.331 38 L HA 0.500 4.840 4.340 0.000 0.000 0.275 38 L C 1.300 178.175 176.870 0.008 0.000 1.022 38 L CA -0.724 54.122 54.840 0.009 0.000 0.812 38 L CB 1.636 43.700 42.059 0.009 0.000 1.257 38 L HN 0.574 nan 8.230 nan 0.000 0.435 39 E N 0.855 121.061 120.200 0.009 0.000 2.209 39 E HA -0.165 4.185 4.350 0.000 0.000 0.196 39 E C 1.976 178.580 176.600 0.007 0.000 0.993 39 E CA 1.602 58.007 56.400 0.008 0.000 0.819 39 E CB 0.081 29.786 29.700 0.008 0.000 0.745 39 E HN 0.779 nan 8.360 nan 0.000 0.477 40 S N 1.087 116.791 115.700 0.007 0.000 2.368 40 S HA -0.139 4.332 4.470 0.000 0.000 0.224 40 S C 1.564 176.168 174.600 0.006 0.000 1.029 40 S CA 1.032 59.236 58.200 0.006 0.000 0.988 40 S CB -0.220 62.984 63.200 0.007 0.000 0.838 40 S HN 0.089 nan 8.310 nan 0.000 0.462 41 D N 1.655 122.059 120.400 0.007 0.000 2.123 41 D HA -0.066 4.574 4.640 0.000 0.000 0.196 41 D C 2.161 178.464 176.300 0.005 0.000 0.992 41 D CA 1.191 55.195 54.000 0.007 0.000 0.833 41 D CB -0.479 40.324 40.800 0.006 0.000 0.954 41 D HN 0.345 nan 8.370 nan 0.000 0.455 42 V N 1.548 121.464 119.914 0.004 0.000 2.323 42 V HA -0.158 3.962 4.120 0.000 0.000 0.244 42 V C 1.718 177.814 176.094 0.003 0.000 1.041 42 V CA 1.571 63.873 62.300 0.003 0.000 1.025 42 V CB -0.318 31.507 31.823 0.003 0.000 0.656 42 V HN 0.043 nan 8.190 nan 0.000 0.451 43 D N 0.499 120.902 120.400 0.004 0.000 2.348 43 D HA -0.033 4.607 4.640 0.000 0.000 0.216 43 D C 2.024 178.324 176.300 0.001 0.000 0.970 43 D CA 1.253 55.255 54.000 0.003 0.000 0.889 43 D CB -0.010 40.791 40.800 0.003 0.000 0.912 43 D HN 0.507 nan 8.370 nan 0.000 0.524 44 G N 0.394 109.196 108.800 0.003 0.000 2.539 44 G HA2 -0.100 3.860 3.960 0.000 0.000 0.215 44 G HA3 -0.100 3.860 3.960 0.000 0.000 0.215 44 G C 1.481 176.384 174.900 0.005 0.000 1.141 44 G CA -0.062 45.040 45.100 0.004 0.000 0.806 44 G HN 0.190 nan 8.290 nan 0.000 0.533 45 L N 0.106 121.333 121.223 0.006 0.000 2.179 45 L HA 0.361 4.701 4.340 0.000 0.000 0.208 45 L C 2.539 179.412 176.870 0.004 0.000 1.096 45 L CA 1.329 56.174 54.840 0.007 0.000 0.779 45 L CB -0.260 41.802 42.059 0.006 0.000 0.922 45 L HN 0.205 nan 8.230 nan 0.000 0.443 46 M N -0.817 118.784 119.600 0.002 0.000 2.279 46 M HA -0.222 4.258 4.480 0.000 0.000 0.264 46 M C 2.209 178.508 176.300 -0.001 0.000 1.062 46 M CA 1.620 56.921 55.300 0.002 0.000 1.099 46 M CB -0.189 32.413 32.600 0.002 0.000 1.394 46 M HN 0.464 nan 8.290 nan 0.000 0.426 47 Q N -1.106 118.692 119.800 -0.003 0.000 2.083 47 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 47 Q C 1.657 177.652 176.000 -0.008 0.000 0.969 47 Q CA 1.879 57.677 55.803 -0.008 0.000 0.838 47 Q CB 0.001 28.731 28.738 -0.012 0.000 0.900 47 Q HN 0.493 nan 8.270 nan 0.000 0.436 48 S N -0.441 115.258 115.700 -0.002 0.000 2.447 48 S HA -0.066 4.404 4.470 0.000 0.000 0.233 48 S C 1.742 176.344 174.600 0.004 0.000 1.006 48 S CA 0.883 59.084 58.200 0.002 0.000 0.957 48 S CB 0.143 63.351 63.200 0.013 0.000 0.773 48 S HN 0.207 nan 8.310 nan 0.000 0.507 49 V N 1.696 121.612 119.914 0.004 0.000 2.341 49 V HA 0.002 4.122 4.120 0.000 0.000 0.240 49 V C 2.082 178.178 176.094 0.003 0.000 1.035 49 V CA 1.232 63.534 62.300 0.005 0.000 1.033 49 V CB -0.317 31.509 31.823 0.005 0.000 0.678 49 V HN 0.343 nan 8.190 nan 0.000 0.464 50 K N 0.028 120.428 120.400 0.001 0.000 2.362 50 K HA -0.116 4.204 4.320 0.000 0.000 0.200 50 K C 1.975 178.574 176.600 -0.001 0.000 1.046 50 K CA 0.842 57.130 56.287 0.000 0.000 0.952 50 K CB -0.269 32.230 32.500 -0.001 0.000 0.753 50 K HN 0.254 nan 8.250 nan 0.000 0.466 51 L N 1.663 122.884 121.223 -0.003 0.000 2.042 51 L HA -0.200 4.140 4.340 0.000 0.000 0.210 51 L C 1.260 178.132 176.870 0.003 0.000 1.076 51 L CA 1.913 56.751 54.840 -0.003 0.000 0.749 51 L CB -0.446 41.607 42.059 -0.010 0.000 0.893 51 L HN 0.077 nan 8.230 nan 0.000 0.432 52 N N -0.085 118.618 118.700 0.004 0.000 2.173 52 N HA 0.020 4.760 4.740 0.000 0.000 0.184 52 N C 1.867 177.382 175.510 0.007 0.000 1.025 52 N CA 1.425 54.479 53.050 0.007 0.000 0.852 52 N CB -0.559 37.933 38.487 0.009 0.000 0.998 52 N HN 0.464 nan 8.380 nan 0.000 0.427 53 A N 0.733 123.557 122.820 0.006 0.000 1.948 53 A HA -0.119 4.202 4.320 0.000 0.000 0.220 53 A C 2.223 179.810 177.584 0.006 0.000 1.177 53 A CA 2.074 54.114 52.037 0.006 0.000 0.636 53 A CB -0.982 18.021 19.000 0.005 0.000 0.815 53 A HN 0.337 nan 8.150 nan 0.000 0.449 54 A N -1.030 121.794 122.820 0.007 0.000 1.897 54 A HA -0.128 4.192 4.320 0.000 0.000 0.215 54 A C 2.137 179.727 177.584 0.010 0.000 1.181 54 A CA 1.516 53.558 52.037 0.008 0.000 0.620 54 A CB -0.433 18.572 19.000 0.009 0.000 0.821 54 A HN 0.659 nan 8.150 nan 0.000 0.443 55 Q N -0.681 119.126 119.800 0.011 0.000 2.062 55 Q HA 0.064 4.404 4.340 0.000 0.000 0.196 55 Q C 2.346 178.352 176.000 0.009 0.000 0.967 55 Q CA 1.130 56.940 55.803 0.011 0.000 0.832 55 Q CB -0.329 28.417 28.738 0.013 0.000 0.899 55 Q HN 0.614 nan 8.270 nan 0.000 0.442 56 A N 0.745 123.570 122.820 0.008 0.000 2.067 56 A HA -0.112 4.208 4.320 0.000 0.000 0.219 56 A C 0.496 178.084 177.584 0.006 0.000 1.158 56 A CA 0.420 52.461 52.037 0.007 0.000 0.661 56 A CB -0.041 18.963 19.000 0.008 0.000 0.801 56 A HN 0.260 nan 8.150 nan 0.000 0.452 57 R N -1.578 118.925 120.500 0.006 0.000 3.322 57 R HA -0.140 4.200 4.340 0.000 0.000 0.266 57 R C -0.394 175.909 176.300 0.004 0.000 1.072 57 R CA 1.117 57.221 56.100 0.005 0.000 0.715 57 R CB -2.215 28.088 30.300 0.005 0.000 1.199 57 R HN 0.740 nan 8.270 nan 0.000 0.421 58 Q N 0.378 120.181 119.800 0.005 0.000 2.347 58 Q HA 0.339 4.679 4.340 0.000 0.000 0.271 58 Q C -0.543 175.460 176.000 0.004 0.000 1.064 58 Q CA -0.573 55.232 55.803 0.004 0.000 0.800 58 Q CB 1.563 30.304 28.738 0.004 0.000 1.304 58 Q HN 0.191 nan 8.270 nan 0.000 0.438 59 Q N 1.664 121.466 119.800 0.004 0.000 2.417 59 Q HA 0.393 4.733 4.340 0.000 0.000 0.241 59 Q C -0.742 175.261 176.000 0.005 0.000 1.008 59 Q CA -0.222 55.584 55.803 0.004 0.000 0.901 59 Q CB 0.681 29.421 28.738 0.004 0.000 1.259 59 Q HN 0.461 nan 8.270 nan 0.000 0.489 60 L N 0.798 122.025 121.223 0.006 0.000 2.303 60 L HA 0.549 4.889 4.340 0.000 0.000 0.266 60 L C -1.995 174.880 176.870 0.008 0.000 1.011 60 L CA -1.753 53.092 54.840 0.007 0.000 0.818 60 L CB 0.063 42.126 42.059 0.007 0.000 1.326 60 L HN 0.541 nan 8.230 nan 0.000 0.435 61 P HA 0.184 nan 4.420 nan 0.000 0.302 61 P C -1.238 176.069 177.300 0.012 0.000 1.301 61 P CA -0.665 62.442 63.100 0.012 0.000 0.745 61 P CB 0.163 31.873 31.700 0.018 0.000 1.331 62 D N 0.381 120.789 120.400 0.013 0.000 2.531 62 D HA -0.045 4.595 4.640 0.000 0.000 0.239 62 D C 0.498 176.807 176.300 0.016 0.000 1.144 62 D CA 0.495 54.502 54.000 0.011 0.000 0.869 62 D CB -0.236 40.570 40.800 0.009 0.000 1.160 62 D HN 0.234 nan 8.370 nan 0.000 0.484 63 D N 1.477 121.885 120.400 0.012 0.000 2.357 63 D HA -0.141 4.499 4.640 0.000 0.000 0.216 63 D C 1.629 177.941 176.300 0.020 0.000 0.973 63 D CA 1.109 55.117 54.000 0.014 0.000 0.912 63 D CB 0.123 40.928 40.800 0.009 0.000 0.900 63 D HN 0.467 nan 8.370 nan 0.000 0.501 64 A N -0.025 122.807 122.820 0.019 0.000 1.887 64 A HA -0.052 4.268 4.320 0.000 0.000 0.212 64 A C 2.324 179.934 177.584 0.044 0.000 1.198 64 A CA 1.544 53.594 52.037 0.022 0.000 0.628 64 A CB -0.785 18.218 19.000 0.006 0.000 0.847 64 A HN 0.333 nan 8.150 nan 0.000 0.449 65 T N -1.516 113.064 114.554 0.044 0.000 2.904 65 T HA -0.083 4.268 4.350 0.000 0.000 0.267 65 T C 1.796 176.558 174.700 0.103 0.000 1.059 65 T CA 1.325 63.475 62.100 0.084 0.000 1.137 65 T CB -0.500 68.402 68.868 0.057 0.000 0.879 65 T HN 0.236 nan 8.240 nan 0.000 0.467 66 L N 1.214 122.471 121.223 0.057 0.000 2.042 66 L HA 0.105 4.445 4.340 0.000 0.000 0.210 66 L C 2.729 179.618 176.870 0.033 0.000 1.076 66 L CA 1.736 56.598 54.840 0.037 0.000 0.749 66 L CB -0.715 41.358 42.059 0.023 0.000 0.893 66 L HN 0.168 nan 8.230 nan 0.000 0.432 67 R N -1.576 118.951 120.500 0.044 0.000 2.081 67 R HA -0.249 4.091 4.340 0.000 0.000 0.235 67 R C 2.435 178.766 176.300 0.053 0.000 1.131 67 R CA 1.631 57.755 56.100 0.039 0.000 0.960 67 R CB -0.436 29.888 30.300 0.041 0.000 0.856 67 R HN 0.635 nan 8.270 nan 0.000 0.436 68 H N 0.234 119.300 119.070 -0.006 0.000 2.521 68 H HA -0.028 4.528 4.556 0.000 0.000 0.286 68 H C 1.673 176.996 175.328 -0.009 0.000 1.034 68 H CA 1.328 57.370 56.048 -0.009 0.000 1.278 68 H CB 0.293 30.049 29.762 -0.011 0.000 1.386 68 H HN 0.245 nan 8.280 nan 0.000 0.567 69 Q N 0.261 120.016 119.800 -0.075 0.000 1.984 69 Q HA -0.070 4.270 4.340 0.000 0.000 0.196 69 Q C 2.600 178.537 176.000 -0.105 0.000 0.975 69 Q CA 1.272 57.011 55.803 -0.108 0.000 0.827 69 Q CB -0.303 28.417 28.738 -0.030 0.000 0.894 69 Q HN 0.531 nan 8.270 nan 0.000 0.438 70 I N 0.905 121.443 120.570 -0.053 0.000 2.163 70 I HA -0.319 3.851 4.170 0.000 0.000 0.243 70 I C 2.544 178.629 176.117 -0.052 0.000 1.085 70 I CA 1.182 62.458 61.300 -0.039 0.000 1.347 70 I CB -0.351 37.640 38.000 -0.016 0.000 1.044 70 I HN 0.212 nan 8.210 nan 0.000 0.408 71 M N 1.156 120.720 119.600 -0.060 0.000 2.151 71 M HA -0.290 4.190 4.480 0.000 0.000 0.256 71 M C 2.120 178.360 176.300 -0.100 0.000 1.072 71 M CA 1.972 57.232 55.300 -0.066 0.000 1.090 71 M CB -0.578 31.988 32.600 -0.057 0.000 1.294 71 M HN 0.083 nan 8.290 nan 0.000 0.415 72 E N -0.477 119.618 120.200 -0.176 0.000 2.153 72 E HA -0.202 4.148 4.350 0.000 0.000 0.194 72 E C 2.259 178.798 176.600 -0.102 0.000 0.988 72 E CA 0.950 57.246 56.400 -0.174 0.000 0.811 72 E CB -0.491 29.048 29.700 -0.269 0.000 0.746 72 E HN 0.565 nan 8.360 nan 0.000 0.466 73 R N 0.586 121.038 120.500 -0.079 0.000 2.070 73 R HA -0.082 4.258 4.340 0.000 0.000 0.232 73 R C 2.586 178.866 176.300 -0.033 0.000 1.138 73 R CA 0.994 57.068 56.100 -0.044 0.000 0.936 73 R CB -0.396 29.887 30.300 -0.028 0.000 0.839 73 R HN 0.148 nan 8.270 nan 0.000 0.429 74 L N 0.771 121.975 121.223 -0.032 0.000 2.131 74 L HA -0.198 4.143 4.340 0.000 0.000 0.210 74 L C 2.487 179.344 176.870 -0.022 0.000 1.092 74 L CA 0.938 55.766 54.840 -0.020 0.000 0.759 74 L CB -0.326 41.724 42.059 -0.016 0.000 0.903 74 L HN 0.288 nan 8.230 nan 0.000 0.435 75 I N -1.072 119.476 120.570 -0.036 0.000 2.127 75 I HA -0.333 3.837 4.170 0.000 0.000 0.241 75 I C 2.575 178.668 176.117 -0.040 0.000 1.075 75 I CA 1.398 62.675 61.300 -0.039 0.000 1.334 75 I CB -0.272 37.693 38.000 -0.058 0.000 1.040 75 I HN 0.346 nan 8.210 nan 0.000 0.405 76 M N 1.304 120.877 119.600 -0.045 0.000 2.064 76 M HA -0.206 4.274 4.480 0.000 0.000 0.260 76 M C 1.655 177.943 176.300 -0.019 0.000 1.073 76 M CA 1.861 57.134 55.300 -0.045 0.000 1.124 76 M CB -0.858 31.718 32.600 -0.041 0.000 1.326 76 M HN 0.046 nan 8.290 nan 0.000 0.410 77 D N -0.350 120.048 120.400 -0.002 0.000 2.242 77 D HA -0.279 4.361 4.640 0.000 0.000 0.190 77 D C 1.975 178.282 176.300 0.012 0.000 1.012 77 D CA 1.924 55.932 54.000 0.013 0.000 0.875 77 D CB -0.267 40.537 40.800 0.008 0.000 0.922 77 D HN 0.431 nan 8.370 nan 0.000 0.448 78 Q N -0.443 119.357 119.800 -0.000 0.000 1.990 78 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 78 Q C 2.154 178.153 176.000 -0.002 0.000 0.980 78 Q CA 0.968 56.771 55.803 0.001 0.000 0.832 78 Q CB -0.213 28.524 28.738 -0.002 0.000 0.897 78 Q HN 0.287 nan 8.270 nan 0.000 0.427 79 I N 0.363 120.918 120.570 -0.024 0.000 2.185 79 I HA -0.307 3.863 4.170 0.000 0.000 0.246 79 I C 2.268 178.371 176.117 -0.023 0.000 1.088 79 I CA 1.506 62.779 61.300 -0.043 0.000 1.347 79 I CB -1.396 36.542 38.000 -0.103 0.000 1.041 79 I HN 0.271 nan 8.210 nan 0.000 0.415 80 I N 0.381 120.953 120.570 0.003 0.000 2.113 80 I HA -0.294 3.876 4.170 0.000 0.000 0.238 80 I C 2.723 178.886 176.117 0.077 0.000 1.070 80 I CA 1.226 62.575 61.300 0.083 0.000 1.332 80 I CB -0.335 37.749 38.000 0.139 0.000 1.044 80 I HN 0.118 nan 8.210 nan 0.000 0.402 81 L N 0.207 121.461 121.223 0.052 0.000 2.081 81 L HA -0.333 4.007 4.340 0.000 0.000 0.212 81 L C 2.643 179.533 176.870 0.033 0.000 1.080 81 L CA 1.665 56.529 54.840 0.040 0.000 0.754 81 L CB -0.298 41.777 42.059 0.025 0.000 0.893 81 L HN 0.352 nan 8.230 nan 0.000 0.433 82 Q N -1.341 118.475 119.800 0.026 0.000 2.170 82 Q HA -0.255 4.086 4.340 0.000 0.000 0.203 82 Q C 2.199 178.217 176.000 0.031 0.000 0.976 82 Q CA 1.606 57.423 55.803 0.022 0.000 0.858 82 Q CB -0.085 28.661 28.738 0.014 0.000 0.907 82 Q HN 0.538 nan 8.270 nan 0.000 0.433 83 M N -0.302 119.325 119.600 0.045 0.000 2.132 83 M HA -0.115 4.365 4.480 0.000 0.000 0.263 83 M C 2.000 178.336 176.300 0.060 0.000 1.065 83 M CA 1.508 56.847 55.300 0.065 0.000 1.122 83 M CB -0.372 32.295 32.600 0.112 0.000 1.365 83 M HN 0.363 nan 8.290 nan 0.000 0.411 84 G N -0.076 108.759 108.800 0.058 0.000 2.649 84 G HA2 -0.348 3.612 3.960 0.000 0.000 0.220 84 G HA3 -0.348 3.612 3.960 0.000 0.000 0.220 84 G C 1.201 176.120 174.900 0.032 0.000 1.189 84 G CA 1.541 46.667 45.100 0.044 0.000 0.777 84 G HN 0.418 nan 8.290 nan 0.000 0.602 85 Q N -0.008 119.809 119.800 0.027 0.000 2.020 85 Q HA 0.088 4.429 4.340 0.000 0.000 0.198 85 Q C 2.463 178.476 176.000 0.022 0.000 0.974 85 Q CA 1.432 57.248 55.803 0.020 0.000 0.829 85 Q CB -0.431 28.316 28.738 0.016 0.000 0.894 85 Q HN 0.587 nan 8.270 nan 0.000 0.433 86 K N 0.259 120.674 120.400 0.025 0.000 2.090 86 K HA -0.207 4.114 4.320 0.000 0.000 0.218 86 K C 0.423 177.038 176.600 0.025 0.000 1.055 86 K CA 1.667 57.969 56.287 0.025 0.000 0.941 86 K CB -0.191 32.328 32.500 0.031 0.000 0.722 86 K HN 0.351 nan 8.250 nan 0.000 0.458 87 M N -0.070 119.549 119.600 0.030 0.000 2.227 87 M HA 0.382 4.862 4.480 0.000 0.000 0.335 87 M C -0.042 176.272 176.300 0.023 0.000 1.053 87 M CA -0.499 54.818 55.300 0.027 0.000 0.973 87 M CB 1.802 34.422 32.600 0.033 0.000 1.623 87 M HN 0.033 nan 8.290 nan 0.000 0.434 88 G N 2.479 111.290 108.800 0.017 0.000 2.380 88 G HA2 0.449 4.409 3.960 0.000 0.000 0.242 88 G HA3 0.449 4.409 3.960 0.000 0.000 0.242 88 G C -0.799 174.109 174.900 0.014 0.000 1.298 88 G CA -0.340 44.769 45.100 0.014 0.000 0.878 88 G HN 0.684 nan 8.290 nan 0.000 0.542 89 V N 3.461 123.383 119.914 0.013 0.000 2.610 89 V HA 0.316 4.436 4.120 0.000 0.000 0.298 89 V C 0.140 176.238 176.094 0.007 0.000 1.067 89 V CA -0.930 61.377 62.300 0.011 0.000 0.894 89 V CB 1.599 33.431 31.823 0.016 0.000 1.015 89 V HN 0.880 nan 8.190 nan 0.000 0.432 90 K N 3.633 124.036 120.400 0.004 0.000 2.240 90 K HA 0.690 5.010 4.320 0.000 0.000 0.237 90 K C -1.260 175.339 176.600 -0.003 0.000 1.027 90 K CA -0.816 55.471 56.287 0.001 0.000 0.937 90 K CB 1.407 33.907 32.500 0.001 0.000 1.171 90 K HN 0.420 nan 8.250 nan 0.000 0.479 91 I N 2.137 122.703 120.570 -0.006 0.000 2.531 91 I HA 0.055 4.226 4.170 0.000 0.000 0.283 91 I C -0.614 175.498 176.117 -0.008 0.000 1.083 91 I CA -0.517 60.778 61.300 -0.010 0.000 1.071 91 I CB 1.425 39.415 38.000 -0.017 0.000 1.210 91 I HN 0.553 nan 8.210 nan 0.000 0.450 92 S N 4.897 120.593 115.700 -0.006 0.000 3.746 92 S HA -0.136 4.335 4.470 0.000 0.000 0.446 92 S C 1.050 175.648 174.600 -0.004 0.000 1.133 92 S CA 0.016 58.214 58.200 -0.004 0.000 1.060 92 S CB -0.181 63.017 63.200 -0.003 0.000 0.729 92 S HN 0.579 nan 8.310 nan 0.000 0.510 93 D N 2.868 123.267 120.400 -0.000 0.000 2.191 93 D HA -0.303 4.337 4.640 0.000 0.000 0.190 93 D C 1.974 178.278 176.300 0.006 0.000 1.007 93 D CA 1.990 55.992 54.000 0.004 0.000 0.865 93 D CB -0.211 40.594 40.800 0.008 0.000 0.929 93 D HN 0.926 nan 8.370 nan 0.000 0.447 94 E N 0.717 120.920 120.200 0.006 0.000 2.072 94 E HA -0.247 4.103 4.350 0.000 0.000 0.191 94 E C 1.963 178.566 176.600 0.004 0.000 0.985 94 E CA 0.816 57.221 56.400 0.008 0.000 0.801 94 E CB -0.281 29.423 29.700 0.006 0.000 0.750 94 E HN 0.261 nan 8.360 nan 0.000 0.452 95 Q N 0.505 120.304 119.800 -0.002 0.000 2.050 95 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 95 Q C 2.409 178.402 176.000 -0.013 0.000 0.980 95 Q CA 1.151 56.950 55.803 -0.007 0.000 0.840 95 Q CB -0.401 28.331 28.738 -0.010 0.000 0.898 95 Q HN 0.318 nan 8.270 nan 0.000 0.424 96 L N 1.899 123.111 121.223 -0.019 0.000 1.990 96 L HA -0.211 4.129 4.340 0.000 0.000 0.213 96 L C 1.723 178.576 176.870 -0.028 0.000 1.072 96 L CA 2.036 56.854 54.840 -0.037 0.000 0.755 96 L CB -0.850 41.184 42.059 -0.041 0.000 0.889 96 L HN 0.129 nan 8.230 nan 0.000 0.432 97 D N -1.046 119.355 120.400 0.002 0.000 2.144 97 D HA -0.240 4.400 4.640 0.000 0.000 0.199 97 D C 2.044 178.362 176.300 0.030 0.000 0.984 97 D CA 1.389 55.409 54.000 0.032 0.000 0.834 97 D CB 0.069 40.898 40.800 0.047 0.000 0.955 97 D HN 0.570 nan 8.370 nan 0.000 0.465 98 Q N 0.477 120.287 119.800 0.016 0.000 1.993 98 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 98 Q C 2.205 178.213 176.000 0.013 0.000 0.984 98 Q CA 1.636 57.449 55.803 0.015 0.000 0.837 98 Q CB -0.108 28.634 28.738 0.008 0.000 0.902 98 Q HN 0.167 nan 8.270 nan 0.000 0.423 99 A N 0.777 123.596 122.820 -0.001 0.000 1.915 99 A HA -0.259 4.061 4.320 0.000 0.000 0.220 99 A C 2.010 179.597 177.584 0.005 0.000 1.198 99 A CA 1.922 53.955 52.037 -0.006 0.000 0.647 99 A CB -0.979 18.005 19.000 -0.025 0.000 0.825 99 A HN 0.535 nan 8.150 nan 0.000 0.456 100 I N -0.586 119.984 120.570 -0.000 0.000 2.286 100 I HA -0.265 3.905 4.170 0.000 0.000 0.248 100 I C 2.951 179.114 176.117 0.077 0.000 1.115 100 I CA 0.975 62.292 61.300 0.030 0.000 1.392 100 I CB -0.305 37.696 38.000 0.001 0.000 1.065 100 I HN 0.379 nan 8.210 nan 0.000 0.418 101 A N 0.811 123.671 122.820 0.066 0.000 1.877 101 A HA -0.219 4.102 4.320 0.000 0.000 0.216 101 A C 2.087 179.701 177.584 0.049 0.000 1.186 101 A CA 1.872 53.948 52.037 0.064 0.000 0.620 101 A CB -0.827 18.203 19.000 0.050 0.000 0.822 101 A HN 0.473 nan 8.150 nan 0.000 0.443 102 N N -0.406 118.315 118.700 0.036 0.000 2.244 102 N HA -0.070 4.670 4.740 0.000 0.000 0.183 102 N C 1.629 177.159 175.510 0.033 0.000 1.016 102 N CA 1.467 54.534 53.050 0.028 0.000 0.866 102 N CB -0.192 38.306 38.487 0.017 0.000 0.980 102 N HN 0.522 nan 8.380 nan 0.000 0.430 103 I N 1.055 121.652 120.570 0.045 0.000 2.500 103 I HA -0.110 4.060 4.170 0.000 0.000 0.252 103 I C 2.455 178.611 176.117 0.065 0.000 1.142 103 I CA 0.230 61.563 61.300 0.056 0.000 1.451 103 I CB -0.141 37.904 38.000 0.075 0.000 1.093 103 I HN 0.027 nan 8.210 nan 0.000 0.430 104 A N 1.037 123.902 122.820 0.075 0.000 1.845 104 A HA -0.277 4.043 4.320 0.000 0.000 0.215 104 A C 2.360 179.972 177.584 0.047 0.000 1.195 104 A CA 2.017 54.096 52.037 0.070 0.000 0.616 104 A CB -0.624 18.427 19.000 0.085 0.000 0.832 104 A HN 0.288 nan 8.150 nan 0.000 0.443 105 K N -0.590 119.834 120.400 0.040 0.000 2.103 105 K HA -0.216 4.105 4.320 0.000 0.000 0.207 105 K C 2.162 178.776 176.600 0.023 0.000 1.048 105 K CA 1.762 58.066 56.287 0.028 0.000 0.930 105 K CB -0.200 32.315 32.500 0.025 0.000 0.716 105 K HN 0.620 nan 8.250 nan 0.000 0.444 106 Q N -0.248 119.567 119.800 0.025 0.000 2.439 106 Q HA -0.059 4.281 4.340 0.000 0.000 0.211 106 Q C 0.550 176.562 176.000 0.020 0.000 0.978 106 Q CA 0.710 56.525 55.803 0.021 0.000 0.897 106 Q CB 0.173 28.924 28.738 0.022 0.000 0.956 106 Q HN 0.322 nan 8.270 nan 0.000 0.483 107 N N 0.456 119.170 118.700 0.023 0.000 2.234 107 N HA 0.044 4.784 4.740 0.000 0.000 0.227 107 N C -0.798 174.720 175.510 0.014 0.000 1.151 107 N CA 0.063 53.124 53.050 0.019 0.000 0.865 107 N CB 0.814 39.314 38.487 0.022 0.000 1.066 107 N HN 0.131 nan 8.380 nan 0.000 0.515 108 N N 0.651 119.360 118.700 0.014 0.000 2.783 108 N HA -0.161 4.579 4.740 0.000 0.000 0.247 108 N C -0.726 174.791 175.510 0.011 0.000 1.089 108 N CA 0.918 53.974 53.050 0.010 0.000 0.690 108 N CB -1.516 36.974 38.487 0.005 0.000 0.991 108 N HN 0.435 nan 8.380 nan 0.000 0.552 109 M N -0.839 118.771 119.600 0.018 0.000 2.531 109 M HA 0.345 4.825 4.480 0.000 0.000 0.286 109 M C 0.347 176.664 176.300 0.029 0.000 1.232 109 M CA -0.735 54.577 55.300 0.020 0.000 0.877 109 M CB 2.316 34.929 32.600 0.022 0.000 1.726 109 M HN 0.098 nan 8.290 nan 0.000 0.463 110 T N -1.058 113.512 114.554 0.027 0.000 2.847 110 T HA 0.432 4.782 4.350 0.000 0.000 0.279 110 T C 0.973 175.704 174.700 0.052 0.000 0.984 110 T CA -0.819 61.302 62.100 0.034 0.000 0.988 110 T CB 1.005 69.887 68.868 0.023 0.000 1.040 110 T HN 0.491 nan 8.240 nan 0.000 0.528 111 L N 0.748 122.010 121.223 0.065 0.000 2.043 111 L HA -0.079 4.261 4.340 0.000 0.000 0.212 111 L C 2.249 179.159 176.870 0.066 0.000 1.075 111 L CA 1.877 56.776 54.840 0.098 0.000 0.752 111 L CB -1.012 41.104 42.059 0.095 0.000 0.891 111 L HN 0.714 nan 8.230 nan 0.000 0.432 112 D N -1.342 119.076 120.400 0.030 0.000 2.123 112 D HA -0.208 4.432 4.640 0.000 0.000 0.196 112 D C 2.275 178.586 176.300 0.019 0.000 0.992 112 D CA 1.128 55.135 54.000 0.012 0.000 0.833 112 D CB -0.107 40.694 40.800 0.001 0.000 0.954 112 D HN 0.417 nan 8.370 nan 0.000 0.455 113 Q N -0.383 119.430 119.800 0.021 0.000 2.016 113 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 113 Q C 2.204 178.219 176.000 0.025 0.000 0.978 113 Q CA 0.797 56.609 55.803 0.015 0.000 0.833 113 Q CB -0.160 28.583 28.738 0.009 0.000 0.895 113 Q HN 0.319 nan 8.270 nan 0.000 0.427 114 M N 0.552 120.178 119.600 0.043 0.000 2.080 114 M HA -0.248 4.233 4.480 0.000 0.000 0.260 114 M C 1.979 178.317 176.300 0.063 0.000 1.068 114 M CA 1.503 56.833 55.300 0.049 0.000 1.109 114 M CB -0.103 32.544 32.600 0.078 0.000 1.342 114 M HN 0.110 nan 8.290 nan 0.000 0.405 115 R N 0.116 120.675 120.500 0.097 0.000 2.159 115 R HA -0.197 4.143 4.340 0.000 0.000 0.249 115 R C 2.109 178.453 176.300 0.073 0.000 1.136 115 R CA 2.304 58.469 56.100 0.108 0.000 0.951 115 R CB -1.261 29.073 30.300 0.056 0.000 0.876 115 R HN 0.493 nan 8.270 nan 0.000 0.440 116 S N 0.300 116.030 115.700 0.050 0.000 2.382 116 S HA -0.160 4.310 4.470 0.000 0.000 0.228 116 S C 1.831 176.481 174.600 0.083 0.000 1.027 116 S CA 1.443 59.675 58.200 0.053 0.000 0.991 116 S CB -0.241 62.972 63.200 0.022 0.000 0.823 116 S HN 0.243 nan 8.310 nan 0.000 0.469 117 R N 1.867 122.404 120.500 0.061 0.000 2.096 117 R HA 0.064 4.404 4.340 0.000 0.000 0.235 117 R C 1.920 178.261 176.300 0.067 0.000 1.127 117 R CA 1.308 57.458 56.100 0.084 0.000 0.968 117 R CB -0.901 29.418 30.300 0.031 0.000 0.861 117 R HN 0.425 nan 8.270 nan 0.000 0.440 118 L N -0.415 120.816 121.223 0.013 0.000 2.093 118 L HA -0.018 4.322 4.340 0.000 0.000 0.208 118 L C 2.480 179.361 176.870 0.017 0.000 1.085 118 L CA 1.324 56.145 54.840 -0.032 0.000 0.755 118 L CB -0.785 41.253 42.059 -0.035 0.000 0.904 118 L HN 0.311 nan 8.230 nan 0.000 0.435 119 A N -0.414 122.442 122.820 0.060 0.000 1.872 119 A HA -0.255 4.065 4.320 0.000 0.000 0.214 119 A C 2.223 179.851 177.584 0.072 0.000 1.187 119 A CA 1.274 53.349 52.037 0.063 0.000 0.614 119 A CB -0.853 18.191 19.000 0.072 0.000 0.826 119 A HN 0.431 nan 8.150 nan 0.000 0.442 120 Y N 1.337 121.631 120.300 -0.010 0.000 2.145 120 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 120 Y C 1.676 177.567 175.900 -0.016 0.000 1.145 120 Y CA 2.177 60.270 58.100 -0.011 0.000 1.148 120 Y CB -0.233 38.219 38.460 -0.012 0.000 0.981 120 Y HN 0.340 nan 8.280 nan 0.000 0.507 121 D N -0.220 120.115 120.400 -0.110 0.000 2.224 121 D HA 0.084 4.724 4.640 0.000 0.000 0.205 121 D C 1.030 177.243 176.300 -0.146 0.000 0.965 121 D CA 1.681 55.568 54.000 -0.188 0.000 0.852 121 D CB -0.430 40.332 40.800 -0.064 0.000 0.947 121 D HN 0.471 nan 8.370 nan 0.000 0.494 122 G N 0.203 108.953 108.800 -0.083 0.000 3.026 122 G HA2 -0.037 3.923 3.960 0.000 0.000 0.252 122 G HA3 -0.037 3.923 3.960 0.000 0.000 0.252 122 G C -0.857 174.023 174.900 -0.033 0.000 1.070 122 G CA -0.582 44.484 45.100 -0.056 0.000 1.183 122 G HN 0.142 nan 8.290 nan 0.000 0.571 123 L N 0.663 121.877 121.223 -0.015 0.000 2.472 123 L HA 0.487 4.827 4.340 0.000 0.000 0.260 123 L C 0.295 177.193 176.870 0.045 0.000 0.963 123 L CA -0.812 54.031 54.840 0.004 0.000 0.829 123 L CB 2.067 44.111 42.059 -0.025 0.000 1.348 123 L HN 0.455 nan 8.230 nan 0.000 0.408 124 N N 1.255 119.995 118.700 0.067 0.000 2.431 124 N HA -0.049 4.692 4.740 0.000 0.000 0.265 124 N C 0.878 176.490 175.510 0.170 0.000 1.184 124 N CA 0.060 53.176 53.050 0.110 0.000 0.943 124 N CB 0.582 39.123 38.487 0.090 0.000 1.080 124 N HN 0.714 nan 8.380 nan 0.000 0.477 125 Y N 5.098 125.450 120.300 0.087 0.000 2.096 125 Y HA -0.380 4.170 4.550 0.000 0.000 0.276 125 Y C 2.029 178.026 175.900 0.163 0.000 1.209 125 Y CA 2.055 60.244 58.100 0.148 0.000 1.137 125 Y CB -0.141 38.383 38.460 0.106 0.000 0.956 125 Y HN 0.663 nan 8.280 nan 0.000 0.506 126 N N -0.563 118.308 118.700 0.286 0.000 2.354 126 N HA -0.126 4.614 4.740 0.000 0.000 0.179 126 N C 1.671 177.216 175.510 0.059 0.000 1.021 126 N CA 1.563 54.710 53.050 0.162 0.000 0.887 126 N CB -0.148 38.447 38.487 0.179 0.000 0.974 126 N HN 0.664 nan 8.380 nan 0.000 0.437 127 T N -1.335 113.265 114.554 0.076 0.000 2.684 127 T HA -0.201 4.149 4.350 0.000 0.000 0.267 127 T C 1.955 176.683 174.700 0.046 0.000 1.036 127 T CA 1.034 63.167 62.100 0.054 0.000 1.148 127 T CB -0.908 67.998 68.868 0.064 0.000 0.863 127 T HN 0.248 nan 8.240 nan 0.000 0.436 128 Y N 2.514 122.757 120.300 -0.097 0.000 2.089 128 Y HA 0.019 4.569 4.550 0.000 0.000 0.282 128 Y C 2.888 178.673 175.900 -0.192 0.000 1.139 128 Y CA 1.411 59.423 58.100 -0.147 0.000 1.123 128 Y CB -0.620 37.726 38.460 -0.190 0.000 0.980 128 Y HN 0.058 nan 8.280 nan 0.000 0.493 129 R N 0.346 120.552 120.500 -0.491 0.000 2.113 129 R HA -0.230 4.110 4.340 0.000 0.000 0.244 129 R C 2.072 178.192 176.300 -0.300 0.000 1.142 129 R CA 2.055 57.843 56.100 -0.519 0.000 0.953 129 R CB -0.420 29.668 30.300 -0.352 0.000 0.860 129 R HN 0.433 nan 8.270 nan 0.000 0.438 130 N N 0.108 118.710 118.700 -0.162 0.000 2.223 130 N HA -0.157 4.583 4.740 0.000 0.000 0.185 130 N C 1.684 177.133 175.510 -0.102 0.000 1.016 130 N CA 0.869 53.862 53.050 -0.096 0.000 0.863 130 N CB -0.086 38.378 38.487 -0.039 0.000 0.983 130 N HN 0.339 nan 8.380 nan 0.000 0.429 131 Q N 0.837 120.566 119.800 -0.118 0.000 2.124 131 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 131 Q C 2.230 178.153 176.000 -0.129 0.000 0.977 131 Q CA 0.687 56.440 55.803 -0.084 0.000 0.850 131 Q CB -0.130 28.599 28.738 -0.014 0.000 0.901 131 Q HN 0.469 nan 8.270 nan 0.000 0.429 132 I N -0.011 120.404 120.570 -0.260 0.000 2.163 132 I HA -0.259 3.911 4.170 0.000 0.000 0.240 132 I C 2.642 178.674 176.117 -0.143 0.000 1.081 132 I CA 0.812 61.968 61.300 -0.239 0.000 1.353 132 I CB -0.291 37.476 38.000 -0.389 0.000 1.054 132 I HN 0.149 nan 8.210 nan 0.000 0.407 133 R N 1.234 121.650 120.500 -0.140 0.000 2.185 133 R HA -0.268 4.072 4.340 0.000 0.000 0.247 133 R C 2.257 178.525 176.300 -0.053 0.000 1.159 133 R CA 1.690 57.740 56.100 -0.083 0.000 0.988 133 R CB -0.182 30.077 30.300 -0.068 0.000 0.871 133 R HN 0.297 nan 8.270 nan 0.000 0.458 134 K N 0.601 120.968 120.400 -0.054 0.000 2.002 134 K HA -0.222 4.098 4.320 0.000 0.000 0.209 134 K C 1.903 178.492 176.600 -0.018 0.000 1.048 134 K CA 1.894 58.165 56.287 -0.028 0.000 0.930 134 K CB -0.134 32.352 32.500 -0.023 0.000 0.714 134 K HN 0.216 nan 8.250 nan 0.000 0.438 135 E N 0.253 120.437 120.200 -0.027 0.000 2.038 135 E HA -0.226 4.124 4.350 0.000 0.000 0.195 135 E C 2.154 178.748 176.600 -0.009 0.000 1.000 135 E CA 1.799 58.191 56.400 -0.013 0.000 0.803 135 E CB -0.035 29.653 29.700 -0.021 0.000 0.750 135 E HN 0.319 nan 8.360 nan 0.000 0.448 136 M N 0.343 119.929 119.600 -0.024 0.000 2.106 136 M HA -0.220 4.260 4.480 0.000 0.000 0.259 136 M C 2.295 178.591 176.300 -0.006 0.000 1.068 136 M CA 1.171 56.459 55.300 -0.019 0.000 1.100 136 M CB -0.368 32.213 32.600 -0.032 0.000 1.351 136 M HN 0.259 nan 8.290 nan 0.000 0.404 137 I N 0.086 120.654 120.570 -0.005 0.000 2.286 137 I HA -0.263 3.908 4.170 0.000 0.000 0.248 137 I C 2.349 178.479 176.117 0.023 0.000 1.115 137 I CA 1.637 62.941 61.300 0.007 0.000 1.392 137 I CB -0.869 37.135 38.000 0.007 0.000 1.065 137 I HN 0.318 nan 8.210 nan 0.000 0.418 138 I N 0.350 120.937 120.570 0.028 0.000 2.163 138 I HA -0.276 3.894 4.170 0.000 0.000 0.240 138 I C 2.683 178.833 176.117 0.055 0.000 1.081 138 I CA 1.164 62.496 61.300 0.053 0.000 1.353 138 I CB -0.156 37.876 38.000 0.053 0.000 1.054 138 I HN 0.121 nan 8.210 nan 0.000 0.407 139 S N 0.308 116.030 115.700 0.037 0.000 2.392 139 S HA -0.276 4.194 4.470 0.000 0.000 0.225 139 S C 1.896 176.505 174.600 0.015 0.000 1.041 139 S CA 1.507 59.725 58.200 0.030 0.000 1.100 139 S CB -0.457 62.753 63.200 0.017 0.000 1.029 139 S HN 0.387 nan 8.310 nan 0.000 0.424 140 E N 0.259 120.463 120.200 0.007 0.000 2.196 140 E HA -0.231 4.119 4.350 0.000 0.000 0.222 140 E C 2.148 178.742 176.600 -0.009 0.000 1.072 140 E CA 1.747 58.146 56.400 -0.001 0.000 0.902 140 E CB -0.685 29.017 29.700 0.003 0.000 0.780 140 E HN 0.392 nan 8.360 nan 0.000 0.467 141 V N 0.708 120.627 119.914 0.009 0.000 2.407 141 V HA -0.159 3.961 4.120 0.000 0.000 0.245 141 V C 2.606 178.651 176.094 -0.082 0.000 1.041 141 V CA 1.671 63.978 62.300 0.012 0.000 1.040 141 V CB -0.496 31.380 31.823 0.088 0.000 0.671 141 V HN 0.203 nan 8.190 nan 0.000 0.455 142 R N 0.591 121.051 120.500 -0.067 0.000 2.070 142 R HA -0.165 4.175 4.340 0.000 0.000 0.233 142 R C 2.108 178.188 176.300 -0.366 0.000 1.137 142 R CA 2.296 58.225 56.100 -0.285 0.000 0.945 142 R CB -0.408 29.884 30.300 -0.012 0.000 0.845 142 R HN 0.663 nan 8.270 nan 0.000 0.430 143 N N 0.517 119.154 118.700 -0.106 0.000 2.022 143 N HA -0.218 4.522 4.740 0.000 0.000 0.195 143 N C 1.683 177.149 175.510 -0.073 0.000 1.063 143 N CA 1.389 54.446 53.050 0.011 0.000 0.851 143 N CB -0.515 38.005 38.487 0.056 0.000 1.050 143 N HN 0.350 nan 8.380 nan 0.000 0.425 144 N N 0.830 119.487 118.700 -0.071 0.000 2.182 144 N HA -0.285 4.455 4.740 0.000 0.000 0.200 144 N C 1.086 176.507 175.510 -0.150 0.000 0.989 144 N CA 1.440 54.443 53.050 -0.079 0.000 0.907 144 N CB 0.042 38.496 38.487 -0.055 0.000 1.048 144 N HN 0.316 nan 8.380 nan 0.000 0.494 145 E N -0.055 119.966 120.200 -0.299 0.000 2.170 145 E HA -0.012 4.338 4.350 0.000 0.000 0.191 145 E C 2.139 178.387 176.600 -0.588 0.000 0.981 145 E CA 0.271 56.399 56.400 -0.453 0.000 0.830 145 E CB 0.057 29.357 29.700 -0.666 0.000 0.775 145 E HN 0.277 nan 8.360 nan 0.000 0.470 146 V N 1.038 120.576 119.914 -0.627 0.000 2.302 146 V HA -0.174 3.946 4.120 0.000 0.000 0.243 146 V C 2.576 178.507 176.094 -0.271 0.000 1.036 146 V CA 1.556 63.519 62.300 -0.563 0.000 1.020 146 V CB -0.442 30.907 31.823 -0.790 0.000 0.657 146 V HN 0.145 nan 8.190 nan 0.000 0.453 147 R N -0.042 120.418 120.500 -0.067 0.000 2.134 147 R HA -0.247 4.093 4.340 0.000 0.000 0.248 147 R C 2.573 178.855 176.300 -0.030 0.000 1.143 147 R CA 1.952 58.074 56.100 0.036 0.000 0.957 147 R CB -0.314 30.023 30.300 0.062 0.000 0.867 147 R HN 0.316 nan 8.270 nan 0.000 0.441 148 R N 0.012 120.470 120.500 -0.071 0.000 2.165 148 R HA -0.219 4.122 4.340 0.000 0.000 0.254 148 R C 2.163 178.434 176.300 -0.048 0.000 1.153 148 R CA 2.006 58.071 56.100 -0.058 0.000 0.971 148 R CB -0.381 29.872 30.300 -0.079 0.000 0.878 148 R HN 0.406 nan 8.270 nan 0.000 0.449 149 R N 0.030 120.481 120.500 -0.082 0.000 2.119 149 R HA 0.104 4.444 4.340 0.000 0.000 0.222 149 R C 1.148 177.425 176.300 -0.038 0.000 1.088 149 R CA 0.272 56.337 56.100 -0.059 0.000 0.984 149 R CB -0.253 29.992 30.300 -0.091 0.000 0.884 149 R HN 0.192 nan 8.270 nan 0.000 0.447 150 I N 2.069 122.617 120.570 -0.038 0.000 2.662 150 I HA -0.065 4.105 4.170 0.000 0.000 0.285 150 I C 0.157 176.277 176.117 0.005 0.000 1.161 150 I CA 0.964 62.257 61.300 -0.013 0.000 1.415 150 I CB 0.581 38.591 38.000 0.016 0.000 1.385 150 I HN -0.120 nan 8.210 nan 0.000 0.552 151 T N 8.039 122.597 114.554 0.006 0.000 2.890 151 T HA 0.548 4.898 4.350 0.000 0.000 0.295 151 T C -0.312 174.400 174.700 0.021 0.000 0.993 151 T CA -0.403 61.708 62.100 0.018 0.000 0.979 151 T CB 0.515 69.391 68.868 0.013 0.000 0.967 151 T HN 0.271 nan 8.240 nan 0.000 0.441 152 I N 5.835 126.430 120.570 0.041 0.000 2.428 152 I HA 0.345 4.515 4.170 0.000 0.000 0.279 152 I C -0.099 176.057 176.117 0.065 0.000 1.040 152 I CA -0.707 60.624 61.300 0.051 0.000 1.171 152 I CB 1.052 39.098 38.000 0.076 0.000 1.312 152 I HN 0.359 nan 8.210 nan 0.000 0.470 153 L N 7.562 128.811 121.223 0.044 0.000 2.461 153 L HA 0.138 4.478 4.340 0.000 0.000 0.272 153 L C -1.221 175.678 176.870 0.048 0.000 1.197 153 L CA -1.093 53.770 54.840 0.039 0.000 0.836 153 L CB 0.277 42.351 42.059 0.026 0.000 1.105 153 L HN 0.309 nan 8.230 nan 0.000 0.477 154 P HA -0.151 nan 4.420 nan 0.000 0.220 154 P C 1.001 178.321 177.300 0.033 0.000 1.148 154 P CA 0.788 63.913 63.100 0.042 0.000 0.803 154 P CB 0.190 31.906 31.700 0.027 0.000 0.782 155 Q N 0.112 119.927 119.800 0.026 0.000 2.248 155 Q HA -0.201 4.139 4.340 0.000 0.000 0.208 155 Q C 1.946 177.959 176.000 0.021 0.000 0.984 155 Q CA 1.624 57.439 55.803 0.020 0.000 0.875 155 Q CB -0.793 27.954 28.738 0.016 0.000 0.910 155 Q HN 0.571 nan 8.270 nan 0.000 0.433 156 E N -1.131 119.085 120.200 0.027 0.000 2.389 156 E HA 0.005 4.355 4.350 0.000 0.000 0.199 156 E C 1.420 178.041 176.600 0.035 0.000 0.978 156 E CA 0.519 56.934 56.400 0.025 0.000 0.912 156 E CB 0.139 29.852 29.700 0.021 0.000 0.907 156 E HN 0.163 nan 8.360 nan 0.000 0.494 157 V N 1.659 121.604 119.914 0.053 0.000 2.453 157 V HA -0.169 3.951 4.120 0.000 0.000 0.247 157 V C 2.354 178.481 176.094 0.054 0.000 1.048 157 V CA 1.658 64.003 62.300 0.075 0.000 1.049 157 V CB -0.402 31.495 31.823 0.123 0.000 0.672 157 V HN 0.189 nan 8.190 nan 0.000 0.457 158 E N 0.980 121.204 120.200 0.039 0.000 2.001 158 E HA -0.161 4.189 4.350 0.000 0.000 0.195 158 E C 2.500 179.113 176.600 0.022 0.000 1.002 158 E CA 1.771 58.187 56.400 0.026 0.000 0.819 158 E CB -0.584 29.127 29.700 0.019 0.000 0.769 158 E HN 0.579 nan 8.360 nan 0.000 0.454 159 S N 1.676 117.387 115.700 0.019 0.000 2.401 159 S HA -0.260 4.210 4.470 0.000 0.000 0.236 159 S C 2.126 176.735 174.600 0.014 0.000 1.058 159 S CA 1.857 60.065 58.200 0.014 0.000 1.151 159 S CB -0.805 62.403 63.200 0.012 0.000 1.049 159 S HN 0.307 nan 8.310 nan 0.000 0.432 160 L N 1.304 122.538 121.223 0.017 0.000 2.042 160 L HA -0.187 4.153 4.340 0.000 0.000 0.210 160 L C 2.509 179.389 176.870 0.018 0.000 1.076 160 L CA 1.689 56.538 54.840 0.016 0.000 0.749 160 L CB -0.656 41.412 42.059 0.016 0.000 0.893 160 L HN 0.353 nan 8.230 nan 0.000 0.432 161 A N -0.899 121.936 122.820 0.025 0.000 1.917 161 A HA -0.242 4.079 4.320 0.000 0.000 0.219 161 A C 1.963 179.557 177.584 0.016 0.000 1.182 161 A CA 1.715 53.767 52.037 0.025 0.000 0.633 161 A CB -0.498 18.520 19.000 0.030 0.000 0.819 161 A HN 0.622 nan 8.150 nan 0.000 0.448 162 Q N -0.762 119.046 119.800 0.013 0.000 2.329 162 Q HA 0.027 4.367 4.340 0.000 0.000 0.208 162 Q C 1.418 177.421 176.000 0.006 0.000 0.934 162 Q CA 0.447 56.255 55.803 0.009 0.000 0.951 162 Q CB 0.322 29.064 28.738 0.008 0.000 1.017 162 Q HN 0.858 nan 8.270 nan 0.000 0.490 163 Q N -0.063 119.741 119.800 0.007 0.000 2.423 163 Q HA 0.034 4.374 4.340 0.000 0.000 0.231 163 Q C 1.612 177.614 176.000 0.003 0.000 0.894 163 Q CA 0.246 56.051 55.803 0.004 0.000 0.938 163 Q CB 0.733 29.474 28.738 0.004 0.000 1.079 163 Q HN 0.233 nan 8.270 nan 0.000 0.552 164 V N 0.397 120.315 119.914 0.006 0.000 3.217 164 V HA 0.058 4.178 4.120 0.000 0.000 0.264 164 V C 1.666 177.761 176.094 0.003 0.000 1.135 164 V CA 1.593 63.895 62.300 0.005 0.000 1.142 164 V CB -0.355 31.473 31.823 0.008 0.000 0.754 164 V HN 0.432 nan 8.190 nan 0.000 0.484 165 G N 1.188 109.991 108.800 0.003 0.000 2.587 165 G HA2 -0.289 3.672 3.960 0.000 0.000 0.217 165 G HA3 -0.289 3.672 3.960 0.000 0.000 0.217 165 G C 0.748 175.647 174.900 -0.002 0.000 1.240 165 G CA 0.877 45.978 45.100 0.002 0.000 0.794 165 G HN 0.581 nan 8.290 nan 0.000 0.580 166 N N 0.808 119.506 118.700 -0.003 0.000 2.971 166 N HA 0.270 5.010 4.740 0.000 0.000 0.294 166 N C 0.680 176.185 175.510 -0.009 0.000 1.210 166 N CA 0.265 53.310 53.050 -0.007 0.000 1.157 166 N CB 0.934 39.416 38.487 -0.008 0.000 1.450 166 N HN 0.696 nan 8.380 nan 0.000 0.527 167 Q N -0.016 119.779 119.800 -0.008 0.000 2.135 167 Q HA 0.084 4.424 4.340 0.000 0.000 0.175 167 Q C -0.766 175.229 176.000 -0.009 0.000 0.703 167 Q CA -0.288 55.510 55.803 -0.009 0.000 0.834 167 Q CB 0.029 28.764 28.738 -0.005 0.000 1.229 167 Q HN 0.257 nan 8.270 nan 0.000 0.388 168 N N 3.530 122.227 118.700 -0.006 0.000 2.491 168 N HA -0.073 4.667 4.740 0.000 0.000 0.304 168 N C -1.090 174.415 175.510 -0.009 0.000 1.215 168 N CA 0.866 53.913 53.050 -0.005 0.000 1.155 168 N CB -0.051 38.435 38.487 -0.002 0.000 1.463 168 N HN 0.243 nan 8.380 nan 0.000 0.499 169 D N 1.018 121.411 120.400 -0.011 0.000 2.563 169 D HA 0.177 4.817 4.640 0.000 0.000 0.222 169 D C 1.045 177.339 176.300 -0.010 0.000 1.145 169 D CA -0.128 53.862 54.000 -0.016 0.000 1.001 169 D CB 0.558 41.345 40.800 -0.022 0.000 1.049 169 D HN 0.345 nan 8.370 nan 0.000 0.515 170 A N 1.443 124.259 122.820 -0.007 0.000 1.935 170 A HA -0.036 4.284 4.320 0.000 0.000 0.211 170 A C 1.291 178.875 177.584 0.001 0.000 1.388 170 A CA 0.447 52.484 52.037 -0.001 0.000 0.600 170 A CB -0.250 18.751 19.000 0.002 0.000 1.011 170 A HN 0.373 nan 8.150 nan 0.000 0.481 171 S N 0.184 115.886 115.700 0.004 0.000 3.208 171 S HA 0.408 4.878 4.470 0.000 0.000 0.195 171 S C -0.213 174.392 174.600 0.007 0.000 1.394 171 S CA -0.305 57.900 58.200 0.009 0.000 1.127 171 S CB -0.529 62.680 63.200 0.015 0.000 1.282 171 S HN 0.341 nan 8.310 nan 0.000 0.513 172 T N 3.194 117.743 114.554 -0.008 0.000 2.913 172 T HA 0.254 4.604 4.350 0.000 0.000 0.297 172 T C 0.082 174.757 174.700 -0.040 0.000 1.029 172 T CA -0.294 61.788 62.100 -0.029 0.000 1.104 172 T CB 0.592 69.431 68.868 -0.048 0.000 0.964 172 T HN 0.424 nan 8.240 nan 0.000 0.532 173 E N 1.896 122.054 120.200 -0.070 0.000 2.301 173 E HA 0.521 4.871 4.350 0.000 0.000 0.275 173 E C -0.559 175.834 176.600 -0.344 0.000 1.030 173 E CA -0.416 55.903 56.400 -0.135 0.000 0.852 173 E CB 1.373 31.034 29.700 -0.065 0.000 1.060 173 E HN 0.442 nan 8.360 nan 0.000 0.401 174 L N 3.050 124.034 121.223 -0.398 0.000 2.614 174 L HA 0.265 4.606 4.340 0.000 0.000 0.264 174 L C -1.114 175.521 176.870 -0.391 0.000 0.940 174 L CA -0.454 54.155 54.840 -0.384 0.000 0.903 174 L CB 1.790 43.730 42.059 -0.199 0.000 1.306 174 L HN 0.368 nan 8.230 nan 0.000 0.410 175 N N 4.738 123.160 118.700 -0.463 0.000 2.400 175 N HA 0.713 5.453 4.740 0.000 0.000 0.288 175 N C -1.686 173.746 175.510 -0.130 0.000 1.024 175 N CA -0.264 52.621 53.050 -0.274 0.000 0.894 175 N CB 1.771 40.076 38.487 -0.303 0.000 1.173 175 N HN 0.427 nan 8.380 nan 0.000 0.487 176 L N 0.738 121.933 121.223 -0.046 0.000 2.376 176 L HA 0.528 4.868 4.340 0.000 0.000 0.258 176 L C 0.344 177.258 176.870 0.072 0.000 1.013 176 L CA -0.696 54.135 54.840 -0.016 0.000 0.822 176 L CB 1.665 43.689 42.059 -0.059 0.000 1.388 176 L HN 0.345 nan 8.230 nan 0.000 0.413 177 S N -0.852 114.941 115.700 0.155 0.000 2.747 177 S HA 0.648 5.118 4.470 0.000 0.000 0.300 177 S C -1.311 173.542 174.600 0.421 0.000 1.121 177 S CA -0.447 57.931 58.200 0.297 0.000 0.995 177 S CB 1.161 64.649 63.200 0.480 0.000 1.113 177 S HN 0.730 nan 8.310 nan 0.000 0.547 178 H N 0.661 119.892 119.070 0.269 0.000 3.188 178 H HA 0.316 4.872 4.556 0.000 0.000 0.325 178 H C -1.898 173.473 175.328 0.072 0.000 1.033 178 H CA -0.473 55.693 56.048 0.197 0.000 1.443 178 H CB 0.361 30.171 29.762 0.080 0.000 1.968 178 H HN 0.343 nan 8.280 nan 0.000 0.449 179 I N 4.399 124.754 120.570 -0.358 0.000 2.713 179 I HA 0.240 4.410 4.170 0.000 0.000 0.300 179 I C -0.251 175.417 176.117 -0.748 0.000 1.009 179 I CA -0.543 60.490 61.300 -0.446 0.000 1.305 179 I CB 1.242 39.110 38.000 -0.220 0.000 1.430 179 I HN 0.511 nan 8.210 nan 0.000 0.546 180 L N 5.791 126.766 121.223 -0.413 0.000 2.431 180 L HA 0.663 5.004 4.340 0.000 0.000 0.266 180 L C -1.450 175.350 176.870 -0.116 0.000 0.978 180 L CA -0.263 54.414 54.840 -0.271 0.000 0.822 180 L CB 1.499 43.486 42.059 -0.120 0.000 1.310 180 L HN 0.325 nan 8.230 nan 0.000 0.409 181 I N 6.441 126.973 120.570 -0.063 0.000 2.392 181 I HA 0.541 4.712 4.170 0.000 0.000 0.295 181 I C -2.074 174.034 176.117 -0.016 0.000 0.985 181 I CA -2.111 59.197 61.300 0.012 0.000 1.221 181 I CB 1.592 39.659 38.000 0.112 0.000 1.366 181 I HN 0.538 nan 8.210 nan 0.000 0.467 182 P HA 0.239 nan 4.420 nan 0.000 0.276 182 P C -1.141 176.143 177.300 -0.027 0.000 1.235 182 P CA -0.149 62.940 63.100 -0.018 0.000 0.772 182 P CB 0.806 32.506 31.700 0.000 0.000 0.871 183 L N 5.269 126.457 121.223 -0.060 0.000 2.439 183 L HA 0.387 4.728 4.340 0.000 0.000 0.270 183 L C -2.046 174.792 176.870 -0.053 0.000 0.972 183 L CA -2.343 52.454 54.840 -0.072 0.000 0.836 183 L CB 2.519 44.482 42.059 -0.159 0.000 1.255 183 L HN 0.227 nan 8.230 nan 0.000 0.404 184 P HA 0.030 nan 4.420 nan 0.000 0.271 184 P C 0.121 177.404 177.300 -0.029 0.000 1.233 184 P CA -0.138 62.948 63.100 -0.024 0.000 0.795 184 P CB 0.971 32.662 31.700 -0.014 0.000 0.936 185 E N -0.347 119.841 120.200 -0.020 0.000 2.051 185 E HA -0.099 4.251 4.350 0.000 0.000 0.192 185 E C 0.465 177.052 176.600 -0.021 0.000 0.991 185 E CA 1.304 57.692 56.400 -0.019 0.000 0.799 185 E CB -0.233 29.460 29.700 -0.011 0.000 0.748 185 E HN 0.374 nan 8.360 nan 0.000 0.449 186 N N 1.541 120.231 118.700 -0.017 0.000 2.626 186 N HA 0.190 4.930 4.740 0.000 0.000 0.242 186 N C -2.495 173.006 175.510 -0.015 0.000 1.005 186 N CA -1.013 52.027 53.050 -0.016 0.000 0.905 186 N CB 1.464 39.945 38.487 -0.010 0.000 1.128 186 N HN 0.076 nan 8.380 nan 0.000 0.512 187 P HA 0.254 nan 4.420 nan 0.000 0.279 187 P C -0.404 176.893 177.300 -0.005 0.000 1.276 187 P CA -0.261 62.829 63.100 -0.017 0.000 0.801 187 P CB 0.816 32.496 31.700 -0.033 0.000 1.127 188 T N -3.804 110.752 114.554 0.003 0.000 2.812 188 T HA 0.296 4.647 4.350 0.000 0.000 0.282 188 T C 1.268 175.980 174.700 0.019 0.000 0.990 188 T CA 0.021 62.127 62.100 0.009 0.000 0.960 188 T CB 0.711 69.585 68.868 0.009 0.000 0.948 188 T HN 0.415 nan 8.240 nan 0.000 0.438 189 S N 3.310 119.023 115.700 0.021 0.000 2.426 189 S HA -0.386 4.084 4.470 0.000 0.000 0.253 189 S C 1.254 175.876 174.600 0.036 0.000 1.104 189 S CA 2.288 60.506 58.200 0.030 0.000 1.158 189 S CB -1.316 61.898 63.200 0.023 0.000 1.043 189 S HN 0.848 nan 8.310 nan 0.000 0.443 190 D N 1.610 122.026 120.400 0.027 0.000 2.103 190 D HA -0.116 4.525 4.640 0.000 0.000 0.190 190 D C 2.464 178.786 176.300 0.037 0.000 0.997 190 D CA 1.893 55.909 54.000 0.027 0.000 0.833 190 D CB -0.369 40.442 40.800 0.019 0.000 0.961 190 D HN 0.649 nan 8.370 nan 0.000 0.447 191 Q N -0.068 119.754 119.800 0.036 0.000 2.014 191 Q HA -0.165 4.175 4.340 0.000 0.000 0.207 191 Q C 2.386 178.435 176.000 0.081 0.000 0.993 191 Q CA 1.385 57.215 55.803 0.045 0.000 0.850 191 Q CB -0.277 28.479 28.738 0.030 0.000 0.916 191 Q HN 0.190 nan 8.270 nan 0.000 0.417 192 V N 1.821 121.787 119.914 0.086 0.000 2.332 192 V HA -0.301 3.820 4.120 0.000 0.000 0.248 192 V C 1.874 178.097 176.094 0.214 0.000 1.055 192 V CA 1.932 64.328 62.300 0.160 0.000 1.038 192 V CB -0.664 31.225 31.823 0.111 0.000 0.651 192 V HN 0.406 nan 8.190 nan 0.000 0.450 193 N N 0.009 118.777 118.700 0.113 0.000 2.109 193 N HA -0.174 4.566 4.740 0.000 0.000 0.188 193 N C 1.973 177.509 175.510 0.044 0.000 1.034 193 N CA 1.553 54.643 53.050 0.068 0.000 0.846 193 N CB -0.292 38.218 38.487 0.039 0.000 1.010 193 N HN 0.622 nan 8.380 nan 0.000 0.425 194 E N 0.653 120.880 120.200 0.045 0.000 2.265 194 E HA -0.071 4.279 4.350 0.000 0.000 0.196 194 E C 1.665 178.287 176.600 0.037 0.000 0.996 194 E CA 0.710 57.126 56.400 0.028 0.000 0.832 194 E CB 0.109 29.825 29.700 0.026 0.000 0.756 194 E HN 0.326 nan 8.360 nan 0.000 0.491 195 A N 1.044 123.923 122.820 0.097 0.000 1.832 195 A HA -0.181 4.140 4.320 0.000 0.000 0.214 195 A C 2.068 179.693 177.584 0.069 0.000 1.204 195 A CA 1.338 53.471 52.037 0.160 0.000 0.606 195 A CB -0.590 18.596 19.000 0.311 0.000 0.849 195 A HN 0.333 nan 8.150 nan 0.000 0.445 196 E N -0.169 120.002 120.200 -0.049 0.000 2.130 196 E HA -0.203 4.147 4.350 0.000 0.000 0.196 196 E C 2.200 178.617 176.600 -0.306 0.000 0.998 196 E CA 1.306 57.336 56.400 -0.617 0.000 0.806 196 E CB -0.119 29.195 29.700 -0.644 0.000 0.738 196 E HN 0.547 nan 8.360 nan 0.000 0.459 197 S N 0.238 115.851 115.700 -0.145 0.000 2.351 197 S HA -0.281 4.189 4.470 0.000 0.000 0.220 197 S C 2.056 176.593 174.600 -0.104 0.000 1.035 197 S CA 1.911 60.050 58.200 -0.101 0.000 1.031 197 S CB -0.293 62.875 63.200 -0.054 0.000 0.928 197 S HN 0.396 nan 8.310 nan 0.000 0.433 198 Q N -0.038 119.709 119.800 -0.088 0.000 2.135 198 Q HA -0.109 4.231 4.340 0.000 0.000 0.204 198 Q C 2.159 178.073 176.000 -0.143 0.000 0.981 198 Q CA 1.517 57.253 55.803 -0.112 0.000 0.856 198 Q CB -0.428 28.256 28.738 -0.090 0.000 0.902 198 Q HN 0.685 nan 8.270 nan 0.000 0.425 199 A N 0.668 123.407 122.820 -0.134 0.000 1.969 199 A HA -0.135 4.185 4.320 0.000 0.000 0.218 199 A C 2.002 179.510 177.584 -0.126 0.000 1.169 199 A CA 0.969 52.929 52.037 -0.128 0.000 0.635 199 A CB -0.319 18.581 19.000 -0.166 0.000 0.810 199 A HN 0.294 nan 8.150 nan 0.000 0.445 200 R N -0.506 119.902 120.500 -0.154 0.000 2.062 200 R HA -0.084 4.257 4.340 0.000 0.000 0.231 200 R C 2.571 178.826 176.300 -0.075 0.000 1.136 200 R CA 1.268 57.302 56.100 -0.111 0.000 0.948 200 R CB -0.617 29.614 30.300 -0.114 0.000 0.845 200 R HN 0.486 nan 8.270 nan 0.000 0.430 201 A N 1.495 124.265 122.820 -0.083 0.000 1.917 201 A HA -0.200 4.120 4.320 0.000 0.000 0.219 201 A C 2.211 179.760 177.584 -0.059 0.000 1.182 201 A CA 1.517 53.513 52.037 -0.068 0.000 0.633 201 A CB -0.657 18.296 19.000 -0.079 0.000 0.819 201 A HN 0.225 nan 8.150 nan 0.000 0.448 202 I N -0.529 119.989 120.570 -0.087 0.000 2.163 202 I HA -0.249 3.921 4.170 0.000 0.000 0.243 202 I C 2.352 178.493 176.117 0.040 0.000 1.085 202 I CA 1.393 62.665 61.300 -0.045 0.000 1.347 202 I CB -0.307 37.646 38.000 -0.078 0.000 1.044 202 I HN 0.182 nan 8.210 nan 0.000 0.408 203 V N 0.555 120.484 119.914 0.025 0.000 2.343 203 V HA -0.294 3.826 4.120 0.000 0.000 0.247 203 V C 1.961 178.059 176.094 0.007 0.000 1.051 203 V CA 1.998 64.314 62.300 0.027 0.000 1.036 203 V CB -0.724 31.101 31.823 0.002 0.000 0.654 203 V HN 0.392 nan 8.190 nan 0.000 0.451 204 D N -0.145 120.251 120.400 -0.008 0.000 2.178 204 D HA -0.174 4.466 4.640 0.000 0.000 0.201 204 D C 2.276 178.579 176.300 0.005 0.000 0.980 204 D CA 1.126 55.121 54.000 -0.009 0.000 0.842 204 D CB -0.188 40.602 40.800 -0.018 0.000 0.948 204 D HN 0.545 nan 8.370 nan 0.000 0.472 205 Q N -0.496 119.315 119.800 0.018 0.000 2.424 205 Q HA 0.237 4.577 4.340 0.000 0.000 0.204 205 Q C 1.857 177.894 176.000 0.061 0.000 0.933 205 Q CA 0.596 56.421 55.803 0.037 0.000 0.929 205 Q CB 0.353 29.118 28.738 0.045 0.000 1.037 205 Q HN 0.189 nan 8.270 nan 0.000 0.511 206 A N 1.001 123.862 122.820 0.067 0.000 2.016 206 A HA -0.034 4.286 4.320 0.000 0.000 0.217 206 A C 1.309 178.896 177.584 0.005 0.000 1.162 206 A CA 0.572 52.656 52.037 0.078 0.000 0.662 206 A CB 0.094 19.128 19.000 0.057 0.000 0.812 206 A HN 0.105 nan 8.150 nan 0.000 0.450 207 R N 0.743 121.239 120.500 -0.005 0.000 3.179 207 R HA 0.331 4.671 4.340 0.000 0.000 0.317 207 R C -0.622 175.676 176.300 -0.002 0.000 1.331 207 R CA -0.052 56.037 56.100 -0.017 0.000 1.184 207 R CB -0.123 30.161 30.300 -0.025 0.000 1.408 207 R HN 0.476 nan 8.270 nan 0.000 0.598 212 F N 1.888 121.848 119.950 0.016 0.000 2.118 212 F HA 0.227 4.754 4.527 0.000 0.000 0.293 212 F C 2.070 177.883 175.800 0.021 0.000 1.102 212 F CA 2.227 60.239 58.000 0.019 0.000 1.247 212 F CB -0.536 38.472 39.000 0.014 0.000 1.017 212 F HN 0.506 nan 8.300 nan 0.000 0.475 213 G N 0.596 109.424 108.800 0.047 0.000 2.547 213 G HA2 -0.346 3.614 3.960 0.000 0.000 0.221 213 G HA3 -0.346 3.614 3.960 0.000 0.000 0.221 213 G C 1.710 176.554 174.900 -0.093 0.000 1.140 213 G CA 1.180 46.250 45.100 -0.051 0.000 0.760 213 G HN 0.386 nan 8.290 nan 0.000 0.583 214 K N -0.248 120.126 120.400 -0.044 0.000 2.439 214 K HA 0.183 4.503 4.320 0.000 0.000 0.197 214 K C 2.156 178.707 176.600 -0.081 0.000 1.041 214 K CA 0.252 56.509 56.287 -0.049 0.000 0.970 214 K CB -0.032 32.460 32.500 -0.012 0.000 0.773 214 K HN 0.319 nan 8.250 nan 0.000 0.479 215 L N -0.206 120.952 121.223 -0.109 0.000 2.416 215 L HA 0.078 4.418 4.340 0.000 0.000 0.216 215 L C 2.328 179.096 176.870 -0.170 0.000 1.098 215 L CA 0.086 54.872 54.840 -0.090 0.000 0.840 215 L CB -0.241 41.808 42.059 -0.015 0.000 0.981 215 L HN 0.091 nan 8.230 nan 0.000 0.462 216 A N 1.119 123.764 122.820 -0.293 0.000 1.842 216 A HA -0.251 4.069 4.320 0.000 0.000 0.217 216 A C 2.081 179.569 177.584 -0.160 0.000 1.206 216 A CA 1.970 53.854 52.037 -0.255 0.000 0.630 216 A CB -0.787 18.072 19.000 -0.236 0.000 0.839 216 A HN 0.233 nan 8.150 nan 0.000 0.447 217 I N 0.215 120.701 120.570 -0.139 0.000 2.300 217 I HA -0.342 3.828 4.170 0.000 0.000 0.252 217 I C 2.769 178.780 176.117 -0.177 0.000 1.119 217 I CA 1.501 62.727 61.300 -0.122 0.000 1.384 217 I CB -0.390 37.553 38.000 -0.095 0.000 1.062 217 I HN 0.387 nan 8.210 nan 0.000 0.426 218 A N -0.056 122.607 122.820 -0.262 0.000 1.832 218 A HA -0.155 4.165 4.320 0.000 0.000 0.214 218 A C 1.742 178.950 177.584 -0.627 0.000 1.204 218 A CA 1.997 53.712 52.037 -0.538 0.000 0.606 218 A CB -0.676 17.861 19.000 -0.771 0.000 0.849 218 A HN 0.596 nan 8.150 nan 0.000 0.445 219 H N -1.953 117.070 119.070 -0.080 0.000 3.398 219 H HA 0.331 4.888 4.556 0.000 0.000 0.260 219 H C 0.407 175.686 175.328 -0.082 0.000 1.189 219 H CA 0.048 56.057 56.048 -0.066 0.000 1.145 219 H CB -0.059 29.672 29.762 -0.052 0.000 1.599 219 H HN 0.305 nan 8.280 nan 0.000 0.615 220 S N 1.159 116.847 115.700 -0.019 0.000 2.498 220 S HA 0.327 4.797 4.470 0.000 0.000 0.281 220 S C 1.596 176.176 174.600 -0.032 0.000 1.265 220 S CA 0.144 58.306 58.200 -0.064 0.000 1.071 220 S CB 0.465 63.594 63.200 -0.119 0.000 0.894 220 S HN 0.524 nan 8.310 nan 0.000 0.491 221 A N 4.446 127.253 122.820 -0.020 0.000 1.969 221 A HA 0.012 4.332 4.320 0.000 0.000 0.218 221 A C 1.096 178.688 177.584 0.013 0.000 1.169 221 A CA 1.079 53.115 52.037 -0.002 0.000 0.635 221 A CB -0.587 18.412 19.000 -0.001 0.000 0.810 221 A HN 0.956 nan 8.150 nan 0.000 0.445 222 D N -1.437 118.981 120.400 0.030 0.000 2.384 222 D HA -0.007 4.633 4.640 0.000 0.000 0.244 222 D C 0.423 176.754 176.300 0.052 0.000 1.251 222 D CA -0.235 53.809 54.000 0.074 0.000 0.961 222 D CB 0.438 41.343 40.800 0.175 0.000 1.116 222 D HN 0.174 nan 8.370 nan 0.000 0.484 223 Q N -0.619 119.217 119.800 0.061 0.000 2.046 223 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 223 Q C 1.994 178.016 176.000 0.037 0.000 0.975 223 Q CA 1.329 57.157 55.803 0.041 0.000 0.836 223 Q CB -0.167 28.595 28.738 0.040 0.000 0.896 223 Q HN 0.547 nan 8.270 nan 0.000 0.428 224 Q N 0.179 120.013 119.800 0.056 0.000 2.291 224 Q HA -0.046 4.294 4.340 0.000 0.000 0.206 224 Q C 1.989 178.003 176.000 0.025 0.000 0.976 224 Q CA 1.004 56.837 55.803 0.050 0.000 0.875 224 Q CB -0.699 28.087 28.738 0.078 0.000 0.927 224 Q HN 0.341 nan 8.270 nan 0.000 0.450 225 A N 1.470 124.296 122.820 0.010 0.000 1.969 225 A HA -0.243 4.077 4.320 0.000 0.000 0.223 225 A C 2.023 179.586 177.584 -0.035 0.000 1.218 225 A CA 1.745 53.763 52.037 -0.032 0.000 0.667 225 A CB -0.607 18.368 19.000 -0.040 0.000 0.826 225 A HN 0.306 nan 8.150 nan 0.000 0.472 226 L N -0.568 120.644 121.223 -0.018 0.000 2.072 226 L HA -0.062 4.279 4.340 0.000 0.000 0.205 226 L C 1.992 178.856 176.870 -0.010 0.000 1.079 226 L CA 1.686 56.515 54.840 -0.018 0.000 0.752 226 L CB -1.680 40.372 42.059 -0.011 0.000 0.906 226 L HN 0.448 nan 8.230 nan 0.000 0.436 227 N N 0.491 119.192 118.700 0.002 0.000 2.571 227 N HA -0.061 4.679 4.740 0.000 0.000 0.189 227 N C 1.136 176.654 175.510 0.013 0.000 1.154 227 N CA 0.871 53.928 53.050 0.011 0.000 0.907 227 N CB 0.131 38.631 38.487 0.021 0.000 0.977 227 N HN 0.470 nan 8.380 nan 0.000 0.449 228 G N -1.204 107.592 108.800 -0.005 0.000 2.130 228 G HA2 -0.183 3.778 3.960 0.000 0.000 0.216 228 G HA3 -0.183 3.778 3.960 0.000 0.000 0.216 228 G C 0.921 175.798 174.900 -0.039 0.000 0.999 228 G CA 0.308 45.393 45.100 -0.025 0.000 0.686 228 G HN 0.748 nan 8.290 nan 0.000 0.515 229 G N -0.790 108.000 108.800 -0.018 0.000 2.238 229 G HA2 -0.384 3.576 3.960 0.000 0.000 0.270 229 G HA3 -0.384 3.576 3.960 0.000 0.000 0.270 229 G C 0.591 175.546 174.900 0.093 0.000 0.977 229 G CA 1.588 46.714 45.100 0.044 0.000 0.639 229 G HN 1.762 nan 8.290 nan 0.000 0.544 230 Q N 0.013 119.856 119.800 0.073 0.000 2.687 230 Q HA 0.209 4.549 4.340 0.000 0.000 0.341 230 Q C 1.372 177.422 176.000 0.084 0.000 1.074 230 Q CA 0.632 56.487 55.803 0.086 0.000 1.115 230 Q CB 0.011 28.790 28.738 0.068 0.000 0.996 230 Q HN 0.539 nan 8.270 nan 0.000 0.397 231 M N 2.444 122.099 119.600 0.090 0.000 2.296 231 M HA 0.215 4.695 4.480 0.000 0.000 0.291 231 M C 0.731 177.079 176.300 0.080 0.000 1.013 231 M CA 0.765 56.107 55.300 0.070 0.000 1.089 231 M CB 0.961 33.590 32.600 0.047 0.000 1.677 231 M HN 0.864 nan 8.290 nan 0.000 0.584 232 G N 0.846 109.718 108.800 0.120 0.000 2.660 232 G HA2 -0.197 3.763 3.960 0.000 0.000 0.247 232 G HA3 -0.197 3.763 3.960 0.000 0.000 0.247 232 G C -1.681 173.376 174.900 0.262 0.000 1.328 232 G CA -0.912 44.310 45.100 0.203 0.000 0.884 232 G HN 0.314 nan 8.290 nan 0.000 0.531 233 W N 1.262 122.561 121.300 -0.001 0.000 2.388 233 W HA 0.569 5.229 4.660 0.000 0.000 0.308 233 W C 0.841 177.356 176.519 -0.008 0.000 1.263 233 W CA 0.622 57.965 57.345 -0.004 0.000 1.286 233 W CB 1.102 30.561 29.460 -0.001 0.000 1.294 233 W HN 1.026 nan 8.180 nan 0.000 0.493 234 G N 3.431 112.291 108.800 0.099 0.000 2.448 234 G HA2 0.650 4.610 3.960 0.000 0.000 0.324 234 G HA3 0.650 4.610 3.960 0.000 0.000 0.324 234 G C -0.806 174.110 174.900 0.026 0.000 1.203 234 G CA -1.209 43.925 45.100 0.057 0.000 0.954 234 G HN 0.343 nan 8.290 nan 0.000 0.480 235 R N 1.702 122.227 120.500 0.042 0.000 2.298 235 R HA 0.151 4.491 4.340 0.000 0.000 0.310 235 R C 1.188 177.492 176.300 0.007 0.000 1.068 235 R CA -0.660 55.455 56.100 0.024 0.000 0.957 235 R CB 1.532 31.855 30.300 0.039 0.000 1.003 235 R HN 0.520 nan 8.270 nan 0.000 0.454 236 I N 3.412 123.977 120.570 -0.009 0.000 2.229 236 I HA -0.424 3.746 4.170 0.000 0.000 0.250 236 I C 2.421 178.547 176.117 0.014 0.000 1.096 236 I CA 1.926 63.222 61.300 -0.005 0.000 1.358 236 I CB -0.101 37.893 38.000 -0.011 0.000 1.047 236 I HN 0.694 nan 8.210 nan 0.000 0.422 237 Q N -0.445 119.364 119.800 0.015 0.000 2.172 237 Q HA -0.226 4.114 4.340 0.000 0.000 0.200 237 Q C 1.870 177.883 176.000 0.023 0.000 0.964 237 Q CA 1.687 57.501 55.803 0.018 0.000 0.855 237 Q CB -0.710 28.038 28.738 0.016 0.000 0.918 237 Q HN 0.604 nan 8.270 nan 0.000 0.444 238 E N 0.888 121.103 120.200 0.024 0.000 2.347 238 E HA 0.050 4.400 4.350 0.000 0.000 0.196 238 E C 0.323 176.942 176.600 0.031 0.000 1.008 238 E CA 0.008 56.423 56.400 0.026 0.000 0.852 238 E CB 0.072 29.788 29.700 0.028 0.000 0.783 238 E HN 0.344 nan 8.360 nan 0.000 0.505 239 L N 1.859 123.103 121.223 0.036 0.000 2.473 239 L HA 0.144 4.485 4.340 0.000 0.000 0.268 239 L C -1.978 174.952 176.870 0.100 0.000 1.215 239 L CA -1.990 52.888 54.840 0.063 0.000 0.823 239 L CB -0.459 41.637 42.059 0.062 0.000 1.099 239 L HN -0.188 nan 8.230 nan 0.000 0.483 240 P HA -0.019 nan 4.420 nan 0.000 0.264 240 P C 0.771 178.106 177.300 0.058 0.000 1.193 240 P CA 0.145 63.311 63.100 0.109 0.000 0.763 240 P CB 0.636 32.415 31.700 0.133 0.000 0.810 241 G N 2.934 111.729 108.800 -0.009 0.000 2.501 241 G HA2 -0.239 3.722 3.960 0.000 0.000 0.220 241 G HA3 -0.239 3.722 3.960 0.000 0.000 0.220 241 G C 0.991 175.848 174.900 -0.072 0.000 1.114 241 G CA 0.689 45.775 45.100 -0.023 0.000 0.757 241 G HN 0.666 nan 8.290 nan 0.000 0.559 242 I N -4.026 116.429 120.570 -0.191 0.000 3.684 242 I HA 0.409 4.579 4.170 0.000 0.000 0.304 242 I C 1.550 177.427 176.117 -0.401 0.000 1.278 242 I CA 0.179 61.301 61.300 -0.297 0.000 1.272 242 I CB -0.047 37.727 38.000 -0.377 0.000 1.029 242 I HN -0.059 nan 8.210 nan 0.000 0.458 243 F N 1.280 121.200 119.950 -0.050 0.000 2.399 243 F HA 0.445 4.972 4.527 0.000 0.000 0.282 243 F C 2.708 178.493 175.800 -0.024 0.000 1.027 243 F CA 0.770 58.747 58.000 -0.038 0.000 1.333 243 F CB -1.171 37.798 39.000 -0.051 0.000 1.132 243 F HN 0.069 nan 8.300 nan 0.000 0.590 244 A N 0.301 123.216 122.820 0.159 0.000 1.944 244 A HA -0.345 3.976 4.320 0.000 0.000 0.222 244 A C 2.241 179.854 177.584 0.049 0.000 1.237 244 A CA 2.260 54.344 52.037 0.078 0.000 0.668 244 A CB -1.071 17.957 19.000 0.047 0.000 0.830 244 A HN 0.405 nan 8.150 nan 0.000 0.471 245 Q N -1.290 118.529 119.800 0.031 0.000 2.142 245 Q HA -0.265 4.075 4.340 0.000 0.000 0.213 245 Q C 2.026 178.043 176.000 0.027 0.000 1.004 245 Q CA 2.256 58.070 55.803 0.018 0.000 0.883 245 Q CB -0.539 28.200 28.738 0.002 0.000 0.939 245 Q HN 0.761 nan 8.270 nan 0.000 0.413 246 A N -1.137 121.712 122.820 0.048 0.000 2.465 246 A HA 0.264 4.585 4.320 0.000 0.000 0.255 246 A C 1.624 179.234 177.584 0.043 0.000 1.274 246 A CA -0.155 51.910 52.037 0.047 0.000 0.920 246 A CB 0.225 19.264 19.000 0.065 0.000 1.033 246 A HN 0.232 nan 8.150 nan 0.000 0.516 247 L N -1.713 119.534 121.223 0.040 0.000 2.433 247 L HA 0.029 4.370 4.340 0.000 0.000 0.200 247 L C 2.413 179.283 176.870 -0.001 0.000 1.059 247 L CA 0.773 55.624 54.840 0.019 0.000 0.835 247 L CB -0.288 41.786 42.059 0.024 0.000 1.076 247 L HN 0.294 nan 8.230 nan 0.000 0.481 248 S N -0.054 115.648 115.700 0.003 0.000 2.402 248 S HA -0.182 4.288 4.470 0.000 0.000 0.233 248 S C 1.544 176.139 174.600 -0.008 0.000 1.030 248 S CA 1.970 60.167 58.200 -0.005 0.000 1.003 248 S CB -0.525 62.675 63.200 -0.000 0.000 0.813 248 S HN 0.598 nan 8.310 nan 0.000 0.477 249 T N -0.698 113.854 114.554 -0.004 0.000 3.332 249 T HA 0.708 5.058 4.350 0.000 0.000 0.246 249 T C -0.136 174.557 174.700 -0.011 0.000 0.943 249 T CA 0.132 62.228 62.100 -0.006 0.000 0.922 249 T CB -0.242 68.625 68.868 -0.001 0.000 1.086 249 T HN 0.341 nan 8.240 nan 0.000 0.590 250 A N 0.690 123.499 122.820 -0.019 0.000 2.608 250 A HA 0.804 5.124 4.320 0.000 0.000 0.292 250 A C -1.238 176.322 177.584 -0.041 0.000 1.066 250 A CA -1.180 50.840 52.037 -0.028 0.000 0.676 250 A CB 1.534 20.518 19.000 -0.027 0.000 1.277 250 A HN 0.356 nan 8.150 nan 0.000 0.413 251 K N 0.277 120.648 120.400 -0.049 0.000 2.548 251 K HA 0.432 4.752 4.320 0.000 0.000 0.282 251 K C -0.756 175.804 176.600 -0.066 0.000 1.006 251 K CA -0.986 55.266 56.287 -0.059 0.000 0.892 251 K CB 1.892 34.364 32.500 -0.048 0.000 1.499 251 K HN 0.837 nan 8.250 nan 0.000 0.433 252 K N 0.351 120.707 120.400 -0.073 0.000 2.604 252 K HA -0.185 4.135 4.320 0.000 0.000 0.278 252 K C 0.682 177.243 176.600 -0.066 0.000 0.975 252 K CA 2.017 58.258 56.287 -0.075 0.000 1.066 252 K CB -0.258 32.202 32.500 -0.066 0.000 0.840 252 K HN 0.744 nan 8.250 nan 0.000 0.491 253 G N 2.457 111.214 108.800 -0.073 0.000 2.179 253 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 253 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 253 G C -0.232 174.615 174.900 -0.088 0.000 0.977 253 G CA 0.398 45.456 45.100 -0.070 0.000 0.641 253 G HN 0.761 nan 8.290 nan 0.000 0.533 254 D N 0.425 120.768 120.400 -0.095 0.000 2.313 254 D HA 0.533 5.173 4.640 0.000 0.000 0.247 254 D C 0.716 176.930 176.300 -0.145 0.000 1.094 254 D CA -0.073 53.869 54.000 -0.097 0.000 0.925 254 D CB 0.889 41.644 40.800 -0.075 0.000 1.188 254 D HN 0.076 nan 8.370 nan 0.000 0.430 255 I N 1.599 122.089 120.570 -0.134 0.000 2.460 255 I HA 0.319 4.489 4.170 0.000 0.000 0.298 255 I C 0.264 176.327 176.117 -0.089 0.000 0.989 255 I CA -0.752 60.446 61.300 -0.170 0.000 1.173 255 I CB 1.485 39.384 38.000 -0.169 0.000 1.338 255 I HN 0.012 nan 8.210 nan 0.000 0.456 256 V N 3.089 122.964 119.914 -0.065 0.000 2.960 256 V HA 0.916 5.036 4.120 0.000 0.000 0.315 256 V C 0.540 176.674 176.094 0.067 0.000 1.087 256 V CA -0.127 62.181 62.300 0.012 0.000 0.982 256 V CB 1.361 33.206 31.823 0.038 0.000 1.039 256 V HN 1.091 nan 8.190 nan 0.000 0.437 257 G N 3.067 111.926 108.800 0.098 0.000 2.645 257 G HA2 -0.125 3.836 3.960 0.000 0.000 0.239 257 G HA3 -0.125 3.836 3.960 0.000 0.000 0.239 257 G C -2.593 172.343 174.900 0.060 0.000 1.331 257 G CA -0.326 44.849 45.100 0.126 0.000 0.890 257 G HN 0.776 nan 8.290 nan 0.000 0.572 258 P HA 0.400 nan 4.420 nan 0.000 0.267 258 P C -0.078 177.325 177.300 0.173 0.000 1.205 258 P CA 0.343 63.494 63.100 0.086 0.000 0.765 258 P CB 0.378 32.011 31.700 -0.112 0.000 0.828 259 I N 2.790 123.560 120.570 0.333 0.000 2.460 259 I HA 0.369 4.540 4.170 0.000 0.000 0.298 259 I C 0.851 177.261 176.117 0.488 0.000 0.989 259 I CA -1.202 60.294 61.300 0.326 0.000 1.173 259 I CB 1.722 39.868 38.000 0.244 0.000 1.338 259 I HN 0.200 nan 8.210 nan 0.000 0.456 260 R N 4.423 125.143 120.500 0.367 0.000 2.357 260 R HA 0.546 4.886 4.340 0.000 0.000 0.296 260 R C -0.503 175.834 176.300 0.061 0.000 1.052 260 R CA -0.019 56.192 56.100 0.186 0.000 0.988 260 R CB 1.009 31.404 30.300 0.158 0.000 1.025 260 R HN 0.830 nan 8.270 nan 0.000 0.469 261 S N 1.532 117.243 115.700 0.018 0.000 2.752 261 S HA 0.461 4.931 4.470 0.000 0.000 0.284 261 S C 0.939 175.525 174.600 -0.023 0.000 1.189 261 S CA -0.412 57.800 58.200 0.021 0.000 0.835 261 S CB 0.801 64.061 63.200 0.099 0.000 1.192 261 S HN 0.565 nan 8.310 nan 0.000 0.506 262 G N 0.804 109.604 108.800 -0.001 0.000 2.553 262 G HA2 -0.170 3.790 3.960 0.000 0.000 0.218 262 G HA3 -0.170 3.790 3.960 0.000 0.000 0.218 262 G C 1.328 176.214 174.900 -0.024 0.000 1.195 262 G CA 1.534 46.624 45.100 -0.017 0.000 0.779 262 G HN 0.981 nan 8.290 nan 0.000 0.577 263 V N 0.588 120.518 119.914 0.027 0.000 2.490 263 V HA 0.320 4.440 4.120 0.000 0.000 0.250 263 V C 1.716 177.754 176.094 -0.094 0.000 1.061 263 V CA 1.452 63.751 62.300 -0.002 0.000 1.064 263 V CB -1.355 30.501 31.823 0.056 0.000 0.670 263 V HN 1.055 nan 8.190 nan 0.000 0.461 264 G N -1.127 107.580 108.800 -0.155 0.000 2.240 264 G HA2 0.056 4.017 3.960 0.000 0.000 0.199 264 G HA3 0.056 4.017 3.960 0.000 0.000 0.199 264 G C -1.276 173.406 174.900 -0.364 0.000 1.342 264 G CA -0.745 44.151 45.100 -0.340 0.000 1.145 264 G HN -0.006 nan 8.290 nan 0.000 0.477 265 F N 3.006 122.901 119.950 -0.092 0.000 2.411 265 F HA 0.546 5.074 4.527 0.000 0.000 0.355 265 F C 1.221 176.954 175.800 -0.111 0.000 1.117 265 F CA -0.418 57.566 58.000 -0.027 0.000 1.139 265 F CB 0.816 39.818 39.000 0.003 0.000 1.120 265 F HN 0.294 nan 8.300 nan 0.000 0.493 266 H N 3.797 123.096 119.070 0.382 0.000 2.499 266 H HA 0.714 5.270 4.556 0.000 0.000 0.352 266 H C -0.235 175.271 175.328 0.295 0.000 1.237 266 H CA -0.542 55.733 56.048 0.378 0.000 1.343 266 H CB 2.205 32.369 29.762 0.671 0.000 1.578 266 H HN 0.422 nan 8.280 nan 0.000 0.577 267 I N 1.133 121.926 120.570 0.372 0.000 2.828 267 I HA 0.203 4.373 4.170 0.000 0.000 0.295 267 I C -1.332 174.971 176.117 0.310 0.000 1.459 267 I CA -0.615 60.854 61.300 0.281 0.000 1.015 267 I CB 2.769 40.925 38.000 0.260 0.000 1.345 267 I HN 0.354 nan 8.210 nan 0.000 0.449 268 L N 1.690 122.996 121.223 0.138 0.000 2.591 268 L HA 0.605 4.945 4.340 0.000 0.000 0.257 268 L C -1.178 175.497 176.870 -0.324 0.000 0.935 268 L CA -0.885 53.977 54.840 0.036 0.000 0.873 268 L CB 1.975 44.072 42.059 0.063 0.000 1.397 268 L HN 0.501 nan 8.230 nan 0.000 0.414 269 K N 1.178 121.259 120.400 -0.532 0.000 2.087 269 K HA 0.781 5.101 4.320 0.000 0.000 0.255 269 K C -0.865 175.617 176.600 -0.197 0.000 0.988 269 K CA -0.572 55.417 56.287 -0.497 0.000 0.915 269 K CB 1.916 34.074 32.500 -0.570 0.000 1.043 269 K HN 0.564 nan 8.250 nan 0.000 0.457 270 V N 1.681 121.496 119.914 -0.166 0.000 2.881 270 V HA 0.315 4.436 4.120 0.000 0.000 0.316 270 V C 0.007 176.040 176.094 -0.101 0.000 1.070 270 V CA -0.583 61.643 62.300 -0.123 0.000 0.976 270 V CB 1.765 33.517 31.823 -0.118 0.000 1.038 270 V HN 1.024 nan 8.190 nan 0.000 0.446 271 N N 0.138 118.771 118.700 -0.111 0.000 2.249 271 N HA 0.188 4.928 4.740 0.000 0.000 0.239 271 N C -1.003 174.434 175.510 -0.122 0.000 1.185 271 N CA 0.176 53.175 53.050 -0.085 0.000 0.825 271 N CB 1.007 39.470 38.487 -0.040 0.000 1.372 271 N HN 0.952 nan 8.380 nan 0.000 0.472 272 D N -0.245 120.017 120.400 -0.228 0.000 2.671 272 D HA 0.572 5.212 4.640 0.000 0.000 0.273 272 D C -1.392 174.697 176.300 -0.351 0.000 1.264 272 D CA -0.572 53.262 54.000 -0.277 0.000 0.788 272 D CB 1.370 41.973 40.800 -0.328 0.000 1.324 272 D HN -0.145 nan 8.370 nan 0.000 0.424 392 A N -0.339 122.484 122.820 0.006 0.000 2.308 392 A HA 0.269 4.589 4.320 0.000 0.000 0.217 392 A C 1.377 178.970 177.584 0.015 0.000 1.216 392 A CA 1.132 53.175 52.037 0.010 0.000 0.864 392 A CB -0.364 18.640 19.000 0.007 0.000 0.902 392 A HN 0.959 nan 8.150 nan 0.000 0.499 393 Q N -0.429 119.380 119.800 0.015 0.000 2.384 393 Q HA 0.131 4.471 4.340 0.000 0.000 0.207 393 Q C 1.009 177.026 176.000 0.029 0.000 0.904 393 Q CA 0.674 56.489 55.803 0.019 0.000 0.933 393 Q CB -0.172 28.574 28.738 0.014 0.000 1.077 393 Q HN 0.490 nan 8.270 nan 0.000 0.522 394 K N 0.475 120.892 120.400 0.029 0.000 2.400 394 K HA -0.010 4.310 4.320 0.000 0.000 0.194 394 K C 0.895 177.535 176.600 0.067 0.000 1.033 394 K CA 0.847 57.159 56.287 0.043 0.000 1.021 394 K CB 0.299 32.812 32.500 0.021 0.000 0.808 394 K HN 0.155 nan 8.250 nan 0.000 0.505 395 D N 1.138 121.570 120.400 0.053 0.000 2.087 395 D HA -0.128 4.512 4.640 0.000 0.000 0.201 395 D C 1.913 178.268 176.300 0.091 0.000 0.980 395 D CA 1.057 55.099 54.000 0.070 0.000 0.849 395 D CB 0.152 40.975 40.800 0.038 0.000 1.001 395 D HN -0.133 nan 8.370 nan 0.000 0.452 396 R N 0.675 121.208 120.500 0.055 0.000 2.113 396 R HA -0.155 4.186 4.340 0.000 0.000 0.244 396 R C 1.959 178.287 176.300 0.048 0.000 1.142 396 R CA 2.065 58.189 56.100 0.040 0.000 0.953 396 R CB -1.029 29.286 30.300 0.025 0.000 0.860 396 R HN 0.202 nan 8.270 nan 0.000 0.438 397 A N -0.763 122.094 122.820 0.061 0.000 1.865 397 A HA -0.223 4.097 4.320 0.000 0.000 0.217 397 A C 2.220 179.857 177.584 0.088 0.000 1.191 397 A CA 1.687 53.763 52.037 0.064 0.000 0.623 397 A CB -1.162 17.879 19.000 0.069 0.000 0.826 397 A HN 0.575 nan 8.150 nan 0.000 0.444 398 Y N 0.472 120.772 120.300 0.000 0.000 2.089 398 Y HA -0.215 4.335 4.550 0.000 0.000 0.282 398 Y C 2.584 178.485 175.900 0.001 0.000 1.139 398 Y CA 2.119 60.219 58.100 0.001 0.000 1.123 398 Y CB -0.507 37.952 38.460 -0.002 0.000 0.980 398 Y HN 0.258 nan 8.280 nan 0.000 0.493 399 R N -0.603 119.917 120.500 0.033 0.000 2.133 399 R HA -0.320 4.020 4.340 0.000 0.000 0.245 399 R C 2.303 178.537 176.300 -0.110 0.000 1.137 399 R CA 2.201 58.263 56.100 -0.063 0.000 0.947 399 R CB -0.718 29.592 30.300 0.017 0.000 0.865 399 R HN 0.397 nan 8.270 nan 0.000 0.437 400 M N 0.259 119.825 119.600 -0.056 0.000 2.308 400 M HA -0.277 4.203 4.480 0.000 0.000 0.257 400 M C 1.935 178.187 176.300 -0.081 0.000 1.070 400 M CA 1.937 57.208 55.300 -0.049 0.000 1.080 400 M CB -0.352 32.235 32.600 -0.021 0.000 1.274 400 M HN 0.074 nan 8.290 nan 0.000 0.434 401 L N -0.846 120.305 121.223 -0.120 0.000 1.973 401 L HA -0.231 4.110 4.340 0.000 0.000 0.208 401 L C 2.494 179.248 176.870 -0.195 0.000 1.073 401 L CA 2.317 57.074 54.840 -0.139 0.000 0.746 401 L CB -1.714 40.261 42.059 -0.140 0.000 0.891 401 L HN 0.575 nan 8.230 nan 0.000 0.433 402 M N -0.097 119.260 119.600 -0.405 0.000 2.146 402 M HA -0.364 4.116 4.480 0.000 0.000 0.251 402 M C 1.941 178.157 176.300 -0.141 0.000 1.083 402 M CA 2.654 57.730 55.300 -0.373 0.000 1.076 402 M CB -0.202 32.053 32.600 -0.575 0.000 1.332 402 M HN 0.412 nan 8.290 nan 0.000 0.400 403 N N -0.510 118.119 118.700 -0.119 0.000 2.124 403 N HA -0.143 4.597 4.740 0.000 0.000 0.188 403 N C 1.902 177.430 175.510 0.030 0.000 1.045 403 N CA 1.396 54.423 53.050 -0.038 0.000 0.846 403 N CB -0.298 38.157 38.487 -0.054 0.000 1.020 403 N HN 0.272 nan 8.380 nan 0.000 0.432 404 R N 0.885 121.385 120.500 0.000 0.000 2.103 404 R HA -0.170 4.170 4.340 0.000 0.000 0.242 404 R C 1.648 177.964 176.300 0.027 0.000 1.142 404 R CA 1.625 57.734 56.100 0.016 0.000 0.960 404 R CB -0.125 30.173 30.300 -0.003 0.000 0.858 404 R HN 0.277 nan 8.270 nan 0.000 0.439 405 K N -0.558 119.850 120.400 0.013 0.000 2.097 405 K HA -0.167 4.153 4.320 0.000 0.000 0.206 405 K C 1.947 178.563 176.600 0.027 0.000 1.049 405 K CA 1.535 57.826 56.287 0.007 0.000 0.933 405 K CB -0.288 32.203 32.500 -0.014 0.000 0.717 405 K HN 0.160 nan 8.250 nan 0.000 0.442 406 F N 1.547 121.458 119.950 -0.064 0.000 2.031 406 F HA -0.271 4.256 4.527 0.000 0.000 0.295 406 F C 2.720 178.497 175.800 -0.038 0.000 1.133 406 F CA 1.813 59.778 58.000 -0.059 0.000 1.188 406 F CB -0.624 38.336 39.000 -0.068 0.000 0.974 406 F HN -0.070 nan 8.300 nan 0.000 0.473 407 S N -0.308 115.532 115.700 0.235 0.000 2.374 407 S HA -0.332 4.139 4.470 0.000 0.000 0.227 407 S C 2.135 176.731 174.600 -0.006 0.000 1.037 407 S CA 1.905 60.182 58.200 0.128 0.000 1.024 407 S CB -0.734 62.541 63.200 0.125 0.000 0.861 407 S HN 0.667 nan 8.310 nan 0.000 0.456 408 E N -0.427 119.765 120.200 -0.014 0.000 2.150 408 E HA -0.151 4.199 4.350 0.000 0.000 0.193 408 E C 1.794 178.359 176.600 -0.058 0.000 0.985 408 E CA 1.255 57.640 56.400 -0.025 0.000 0.814 408 E CB -0.063 29.628 29.700 -0.014 0.000 0.752 408 E HN 0.499 nan 8.360 nan 0.000 0.466 409 E N -0.609 119.517 120.200 -0.124 0.000 2.415 409 E HA 0.152 4.502 4.350 0.000 0.000 0.197 409 E C 1.200 177.682 176.600 -0.198 0.000 1.007 409 E CA 0.670 56.987 56.400 -0.138 0.000 0.890 409 E CB 0.254 29.861 29.700 -0.154 0.000 0.891 409 E HN 0.313 nan 8.360 nan 0.000 0.496 410 A N 1.143 123.758 122.820 -0.341 0.000 1.821 410 A HA 0.045 4.366 4.320 0.000 0.000 0.215 410 A C 2.440 180.019 177.584 -0.008 0.000 1.214 410 A CA 1.712 53.590 52.037 -0.266 0.000 0.608 410 A CB -1.370 17.400 19.000 -0.382 0.000 0.862 410 A HN 0.324 nan 8.150 nan 0.000 0.448 411 A N -0.722 122.088 122.820 -0.017 0.000 2.023 411 A HA -0.273 4.047 4.320 0.000 0.000 0.223 411 A C 2.465 180.067 177.584 0.029 0.000 1.180 411 A CA 2.805 54.854 52.037 0.019 0.000 0.659 411 A CB -1.130 17.874 19.000 0.007 0.000 0.817 411 A HN 0.661 nan 8.150 nan 0.000 0.466 412 S N -2.489 113.228 115.700 0.027 0.000 2.371 412 S HA -0.167 4.303 4.470 0.000 0.000 0.224 412 S C 1.607 176.260 174.600 0.089 0.000 1.029 412 S CA 1.481 59.704 58.200 0.039 0.000 0.978 412 S CB -0.427 62.787 63.200 0.024 0.000 0.833 412 S HN 0.803 nan 8.310 nan 0.000 0.466 413 W N 1.615 122.863 121.300 -0.088 0.000 2.418 413 W HA 0.005 4.665 4.660 0.000 0.000 0.292 413 W C 1.903 178.386 176.519 -0.059 0.000 1.213 413 W CA 1.052 58.352 57.345 -0.075 0.000 1.283 413 W CB -0.190 29.212 29.460 -0.096 0.000 1.119 413 W HN 0.179 nan 8.180 nan 0.000 0.542 414 M N 0.769 120.443 119.600 0.124 0.000 2.180 414 M HA -0.323 4.157 4.480 0.000 0.000 0.260 414 M C 2.036 178.228 176.300 -0.180 0.000 1.071 414 M CA 2.008 57.256 55.300 -0.087 0.000 1.096 414 M CB -1.952 30.676 32.600 0.046 0.000 1.276 414 M HN 0.188 nan 8.290 nan 0.000 0.426 415 Q N -0.195 119.553 119.800 -0.087 0.000 2.308 415 Q HA -0.199 4.142 4.340 0.000 0.000 0.209 415 Q C 1.710 177.634 176.000 -0.127 0.000 0.985 415 Q CA 1.224 56.973 55.803 -0.091 0.000 0.881 415 Q CB -0.268 28.442 28.738 -0.048 0.000 0.917 415 Q HN 0.630 nan 8.270 nan 0.000 0.443 416 E N -0.191 119.911 120.200 -0.164 0.000 2.435 416 E HA -0.130 4.220 4.350 0.000 0.000 0.195 416 E C 1.605 178.045 176.600 -0.267 0.000 1.029 416 E CA 0.352 56.645 56.400 -0.178 0.000 0.865 416 E CB 0.294 29.912 29.700 -0.137 0.000 0.833 416 E HN 0.186 nan 8.360 nan 0.000 0.510 417 Q N -0.053 119.512 119.800 -0.392 0.000 2.324 417 Q HA 0.115 4.455 4.340 0.000 0.000 0.207 417 Q C 1.792 177.639 176.000 -0.256 0.000 0.928 417 Q CA 0.451 56.003 55.803 -0.419 0.000 0.890 417 Q CB 0.348 28.654 28.738 -0.720 0.000 1.001 417 Q HN -0.056 nan 8.270 nan 0.000 0.517 418 R N -0.120 120.249 120.500 -0.218 0.000 2.200 418 R HA -0.046 4.294 4.340 0.000 0.000 0.234 418 R C 1.643 177.871 176.300 -0.120 0.000 1.127 418 R CA 1.040 57.052 56.100 -0.146 0.000 0.989 418 R CB -0.170 30.057 30.300 -0.121 0.000 0.869 418 R HN 0.275 nan 8.270 nan 0.000 0.459 419 A N 0.030 122.776 122.820 -0.123 0.000 1.843 419 A HA -0.026 4.294 4.320 0.000 0.000 0.213 419 A C 1.482 179.017 177.584 -0.082 0.000 1.202 419 A CA 0.669 52.651 52.037 -0.093 0.000 0.607 419 A CB -0.292 18.657 19.000 -0.084 0.000 0.847 419 A HN 0.200 nan 8.150 nan 0.000 0.445 420 S N 0.593 116.235 115.700 -0.096 0.000 3.900 420 S HA 0.509 4.979 4.470 0.000 0.000 0.248 420 S C -0.284 174.280 174.600 -0.060 0.000 1.310 420 S CA 0.404 58.562 58.200 -0.070 0.000 0.915 420 S CB -1.303 61.850 63.200 -0.078 0.000 1.588 420 S HN 1.333 nan 8.310 nan 0.000 0.472 421 A N 3.465 126.263 122.820 -0.037 0.000 2.562 421 A HA 0.357 4.677 4.320 0.000 0.000 0.305 421 A C -1.255 176.334 177.584 0.008 0.000 1.059 421 A CA -0.742 51.285 52.037 -0.016 0.000 0.835 421 A CB 0.208 19.174 19.000 -0.058 0.000 1.299 421 A HN 0.641 nan 8.150 nan 0.000 0.392 422 Y N 2.379 122.658 120.300 -0.035 0.000 2.425 422 Y HA 0.476 5.026 4.550 0.000 0.000 0.331 422 Y C 0.101 175.984 175.900 -0.027 0.000 1.157 422 Y CA 1.164 59.248 58.100 -0.027 0.000 1.372 422 Y CB 1.035 39.482 38.460 -0.021 0.000 1.253 422 Y HN 1.382 nan 8.280 nan 0.000 0.536 423 V N 7.529 127.009 119.914 -0.723 0.000 2.775 423 V HA 0.419 4.539 4.120 0.000 0.000 0.295 423 V C -1.974 173.813 176.094 -0.512 0.000 1.226 423 V CA -0.778 61.271 62.300 -0.419 0.000 0.934 423 V CB 1.618 33.332 31.823 -0.182 0.000 1.056 423 V HN 0.782 nan 8.190 nan 0.000 0.436 424 K N 5.562 125.784 120.400 -0.296 0.000 2.378 424 K HA 0.694 5.014 4.320 0.000 0.000 0.252 424 K C -1.279 175.301 176.600 -0.033 0.000 0.931 424 K CA -0.562 55.636 56.287 -0.147 0.000 0.794 424 K CB 1.784 34.276 32.500 -0.012 0.000 1.181 424 K HN 0.745 nan 8.250 nan 0.000 0.425 425 I N 3.449 124.006 120.570 -0.022 0.000 2.525 425 I HA 0.441 4.611 4.170 0.000 0.000 0.301 425 I C -0.176 175.951 176.117 0.017 0.000 0.992 425 I CA -0.657 60.646 61.300 0.006 0.000 1.162 425 I CB 1.111 39.123 38.000 0.021 0.000 1.332 425 I HN 0.279 nan 8.210 nan 0.000 0.458 426 L N 4.908 126.144 121.223 0.022 0.000 2.454 426 L HA 0.447 4.787 4.340 0.000 0.000 0.258 426 L C 0.265 177.147 176.870 0.019 0.000 1.025 426 L CA -0.436 54.417 54.840 0.022 0.000 0.901 426 L CB 0.858 42.932 42.059 0.026 0.000 1.210 426 L HN 0.786 nan 8.230 nan 0.000 0.457 427 S N 0.000 115.711 115.700 0.018 0.000 2.498 427 S HA 0.000 4.470 4.470 0.000 0.000 0.327 427 S CA 0.000 58.210 58.200 0.017 0.000 1.107 427 S CB 0.000 63.209 63.200 0.015 0.000 0.593 427 S HN 0.000 nan 8.310 nan 0.000 0.517