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 3n5s_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLVLP RXXXXXXXXX DATA SEQUENCE XXPAEQLLSQ ARDFINQYYS SIKRSGSQAH EERLQEVEAE VASTGTYHLR DATA SEQUENCE ESELVFGAKQ AWRNAPRCVG RIQWGKLQVF DARDCSSAQE MFTYICNHIK DATA SEQUENCE YATNRGNLRS AITVFPQRAP GRGDFRIWNS QLVRYAGYRQ QDGSVRGDPA DATA SEQUENCE NVEITELCIQ HGWTPGNGRF DVLPLLLQAP DEAPELFVLP PELVLEVPLE DATA SEQUENCE HPTLEWFAAL GLRWYALPAV SNMLLEIGGL EFSAAPFSGW YMSTEIGTRN DATA SEQUENCE LCDPHRYNIL EDVAVCMDLD TRTTSSLWKD KAAVEINLAV LHSFQLAKVT DATA SEQUENCE IVDHHAATVS FMKHLDNEQK ARGGCPADWA WIVPPISGSL TPVFHQEMVN DATA SEQUENCE YILSPAFRYQ PDPW 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 69 K HA 0.000 nan 4.320 nan 0.000 0.191 69 K C 0.000 176.316 176.600 -0.474 0.000 0.988 69 K CA 0.000 56.066 56.287 -0.369 0.000 0.838 69 K CB 0.000 32.200 32.500 -0.500 0.000 1.064 70 F N 4.473 124.425 119.950 0.003 0.000 2.388 70 F HA 0.424 4.952 4.527 0.002 0.000 0.358 70 F C -2.160 173.715 175.800 0.125 0.000 1.122 70 F CA -2.353 55.668 58.000 0.036 0.000 1.056 70 F CB 0.993 40.005 39.000 0.020 0.000 1.155 70 F HN -0.039 nan 8.300 nan 0.000 0.461 71 P HA 0.155 nan 4.420 nan 0.000 0.276 71 P C -0.491 176.955 177.300 0.243 0.000 1.230 71 P CA -0.566 62.663 63.100 0.216 0.000 0.776 71 P CB 1.033 32.814 31.700 0.135 0.000 0.888 72 R N 2.135 122.733 120.500 0.164 0.000 2.438 72 R HA 0.368 4.709 4.340 0.002 0.000 0.287 72 R C -1.065 175.168 176.300 -0.111 0.000 1.077 72 R CA -0.354 55.649 56.100 -0.162 0.000 1.034 72 R CB 0.364 30.598 30.300 -0.110 0.000 0.993 72 R HN 0.263 nan 8.270 nan 0.000 0.459 73 V N 5.252 125.052 119.914 -0.191 0.000 2.443 73 V HA 0.302 4.423 4.120 0.002 0.000 0.293 73 V C -0.494 175.538 176.094 -0.104 0.000 1.021 73 V CA -0.732 61.531 62.300 -0.063 0.000 0.848 73 V CB 1.402 33.223 31.823 -0.004 0.000 0.998 73 V HN 0.753 nan 8.190 nan 0.000 0.424 74 K N 4.065 124.432 120.400 -0.054 0.000 2.221 74 K HA 0.431 4.752 4.320 0.002 0.000 0.258 74 K C -0.374 176.180 176.600 -0.078 0.000 0.944 74 K CA -0.626 55.557 56.287 -0.173 0.000 0.823 74 K CB 1.375 33.648 32.500 -0.378 0.000 1.113 74 K HN 0.677 nan 8.250 nan 0.000 0.431 75 N N 4.078 122.713 118.700 -0.109 0.000 2.419 75 N HA 0.076 4.817 4.740 0.002 0.000 0.264 75 N C -0.338 175.132 175.510 -0.066 0.000 1.031 75 N CA -0.233 52.835 53.050 0.030 0.000 0.951 75 N CB 0.507 39.026 38.487 0.053 0.000 1.101 75 N HN 0.707 nan 8.380 nan 0.000 0.488 76 W N 2.036 123.414 121.300 0.130 0.000 2.863 76 W HA 0.151 4.812 4.660 0.002 0.000 0.258 76 W C 2.095 178.663 176.519 0.082 0.000 1.298 76 W CA -0.148 57.266 57.345 0.114 0.000 1.451 76 W CB 0.321 29.872 29.460 0.151 0.000 1.107 76 W HN 0.674 nan 8.180 nan 0.000 0.641 77 E N 0.344 120.678 120.200 0.224 0.000 2.112 77 E HA -0.114 4.237 4.350 0.002 0.000 0.190 77 E C 1.639 178.256 176.600 0.028 0.000 0.979 77 E CA 1.054 57.484 56.400 0.049 0.000 0.814 77 E CB -0.129 29.557 29.700 -0.024 0.000 0.762 77 E HN 0.266 nan 8.360 nan 0.000 0.460 78 L N -1.250 119.987 121.223 0.022 0.000 2.609 78 L HA 0.341 4.682 4.340 0.002 0.000 0.230 78 L C 1.488 178.327 176.870 -0.053 0.000 1.087 78 L CA 0.385 55.219 54.840 -0.010 0.000 0.874 78 L CB 0.827 42.887 42.059 0.001 0.000 1.114 78 L HN 0.401 nan 8.230 nan 0.000 0.488 79 G N 0.552 109.287 108.800 -0.108 0.000 2.179 79 G HA2 -0.315 3.646 3.960 0.002 0.000 0.260 79 G HA3 -0.315 3.646 3.960 0.002 0.000 0.260 79 G C 0.412 175.201 174.900 -0.186 0.000 0.977 79 G CA 0.457 45.444 45.100 -0.187 0.000 0.641 79 G HN 0.450 nan 8.290 nan 0.000 0.533 80 S N -0.488 115.130 115.700 -0.137 0.000 2.592 80 S HA 0.752 5.223 4.470 0.002 0.000 0.271 80 S C -0.032 174.472 174.600 -0.160 0.000 1.326 80 S CA -0.376 57.753 58.200 -0.118 0.000 1.024 80 S CB 2.181 65.339 63.200 -0.070 0.000 0.921 80 S HN 0.633 nan 8.310 nan 0.000 0.527 81 I N 1.708 122.182 120.570 -0.159 0.000 2.582 81 I HA 0.481 4.652 4.170 0.002 0.000 0.292 81 I C 0.167 176.151 176.117 -0.222 0.000 1.066 81 I CA -0.303 60.862 61.300 -0.225 0.000 1.053 81 I CB 2.664 40.504 38.000 -0.266 0.000 1.241 81 I HN 1.023 nan 8.210 nan 0.000 0.421 82 T N 1.176 115.571 114.554 -0.265 0.000 2.858 82 T HA 0.641 4.992 4.350 0.002 0.000 0.285 82 T C -1.178 173.280 174.700 -0.403 0.000 1.052 82 T CA -0.773 61.197 62.100 -0.217 0.000 1.009 82 T CB 1.534 70.353 68.868 -0.082 0.000 1.241 82 T HN 0.275 nan 8.240 nan 0.000 0.542 83 Y N -0.041 120.253 120.300 -0.009 0.000 2.361 83 Y HA 0.430 4.981 4.550 0.002 0.000 0.337 83 Y C -0.192 175.706 175.900 -0.005 0.000 0.965 83 Y CA -1.005 57.098 58.100 0.007 0.000 1.091 83 Y CB 1.795 40.246 38.460 -0.014 0.000 1.182 83 Y HN 0.701 nan 8.280 nan 0.000 0.450 84 D N 2.175 122.684 120.400 0.181 0.000 2.339 84 D HA 0.072 4.713 4.640 0.002 0.000 0.241 84 D C 0.741 177.116 176.300 0.125 0.000 1.183 84 D CA 0.185 54.263 54.000 0.130 0.000 0.859 84 D CB 1.310 42.200 40.800 0.151 0.000 1.067 84 D HN 0.799 nan 8.370 nan 0.000 0.484 85 T N 1.139 115.689 114.554 -0.008 0.000 3.014 85 T HA -0.052 4.299 4.350 0.002 0.000 0.250 85 T C 1.887 176.588 174.700 0.002 0.000 1.060 85 T CA -0.240 61.793 62.100 -0.112 0.000 1.040 85 T CB 0.072 68.672 68.868 -0.447 0.000 0.971 85 T HN 0.253 nan 8.240 nan 0.000 0.497 86 L N 2.644 123.868 121.223 0.001 0.000 2.079 86 L HA -0.013 4.328 4.340 0.002 0.000 0.210 86 L C 2.726 179.530 176.870 -0.109 0.000 1.081 86 L CA 1.561 56.412 54.840 0.019 0.000 0.752 86 L CB -1.053 41.079 42.059 0.121 0.000 0.896 86 L HN 0.677 nan 8.230 nan 0.000 0.433 87 C N -1.175 117.876 119.300 -0.414 0.000 2.401 87 C HA -0.081 4.380 4.460 0.002 0.000 0.286 87 C C 2.759 177.531 174.990 -0.363 0.000 1.332 87 C CA 0.311 58.740 59.018 -0.982 0.000 1.795 87 C CB -2.315 24.801 27.740 -1.040 0.000 1.922 87 C HN 0.589 nan 8.230 nan 0.000 0.520 88 A N -0.004 122.756 122.820 -0.100 0.000 2.121 88 A HA -0.063 4.258 4.320 0.002 0.000 0.218 88 A C 2.251 179.831 177.584 -0.006 0.000 1.154 88 A CA 1.315 53.346 52.037 -0.010 0.000 0.679 88 A CB -0.433 18.648 19.000 0.136 0.000 0.795 88 A HN 0.712 nan 8.150 nan 0.000 0.458 89 Q N 0.197 119.995 119.800 -0.003 0.000 2.472 89 Q HA 0.053 4.394 4.340 0.002 0.000 0.208 89 Q C 0.798 176.828 176.000 0.050 0.000 0.958 89 Q CA 0.333 56.158 55.803 0.036 0.000 0.932 89 Q CB -0.502 28.273 28.738 0.060 0.000 1.007 89 Q HN 0.500 nan 8.270 nan 0.000 0.508 90 S N 1.040 116.759 115.700 0.031 0.000 2.533 90 S HA 0.018 4.489 4.470 0.002 0.000 0.282 90 S C 0.858 175.487 174.600 0.049 0.000 1.304 90 S CA 0.059 58.304 58.200 0.075 0.000 1.063 90 S CB 0.462 63.717 63.200 0.090 0.000 0.881 90 S HN 0.156 nan 8.310 nan 0.000 0.493 91 Q N 2.350 122.185 119.800 0.059 0.000 2.164 91 Q HA 0.249 4.590 4.340 0.002 0.000 0.226 91 Q C -0.394 175.630 176.000 0.040 0.000 0.813 91 Q CA 0.072 55.901 55.803 0.043 0.000 0.978 91 Q CB 0.749 29.515 28.738 0.047 0.000 1.149 91 Q HN 0.645 nan 8.270 nan 0.000 0.489 92 Q N 1.322 121.151 119.800 0.049 0.000 2.325 92 Q HA 0.240 4.581 4.340 0.002 0.000 0.270 92 Q C -1.196 174.831 176.000 0.046 0.000 1.020 92 Q CA -0.320 55.508 55.803 0.042 0.000 0.785 92 Q CB 1.920 30.683 28.738 0.043 0.000 1.259 92 Q HN 0.090 nan 8.270 nan 0.000 0.452 93 D N 1.667 122.087 120.400 0.033 0.000 2.350 93 D HA 0.273 4.913 4.640 0.002 0.000 0.249 93 D C 0.493 176.812 176.300 0.032 0.000 1.119 93 D CA 0.266 54.285 54.000 0.032 0.000 0.886 93 D CB 1.272 42.084 40.800 0.020 0.000 1.195 93 D HN 0.628 nan 8.370 nan 0.000 0.437 94 G N 1.330 110.153 108.800 0.038 0.000 2.509 94 G HA2 0.327 4.288 3.960 0.002 0.000 0.269 94 G HA3 0.327 4.288 3.960 0.002 0.000 0.269 94 G C -1.414 173.498 174.900 0.020 0.000 1.416 94 G CA -0.557 44.560 45.100 0.029 0.000 1.052 94 G HN 0.359 nan 8.290 nan 0.000 0.542 95 P HA 0.197 nan 4.420 nan 0.000 0.245 95 P C 0.176 177.482 177.300 0.011 0.000 1.203 95 P CA -0.078 63.027 63.100 0.010 0.000 0.792 95 P CB 0.156 31.858 31.700 0.005 0.000 0.997 96 C N 0.849 120.159 119.300 0.016 0.000 2.459 96 C HA 0.627 5.088 4.460 0.002 0.000 0.374 96 C C 1.050 176.046 174.990 0.011 0.000 1.241 96 C CA 0.051 59.077 59.018 0.014 0.000 2.352 96 C CB 0.943 28.695 27.740 0.019 0.000 2.490 96 C HN 0.377 nan 8.230 nan 0.000 0.583 97 T N -1.348 113.210 114.554 0.006 0.000 2.838 97 T HA 0.456 4.807 4.350 0.002 0.000 0.292 97 T C -2.382 172.318 174.700 0.001 0.000 1.113 97 T CA -1.152 60.950 62.100 0.003 0.000 1.008 97 T CB 1.173 70.041 68.868 0.001 0.000 1.259 97 T HN 0.276 nan 8.240 nan 0.000 0.520 98 P HA -0.018 nan 4.420 nan 0.000 0.219 98 P C 1.520 178.818 177.300 -0.004 0.000 1.146 98 P CA 0.758 63.856 63.100 -0.003 0.000 0.808 98 P CB 0.072 31.769 31.700 -0.005 0.000 0.779 99 R N 0.000 120.498 120.500 -0.003 0.000 2.090 99 R HA -0.058 4.283 4.340 0.002 0.000 0.228 99 R C 0.552 176.849 176.300 -0.004 0.000 1.110 99 R CA 0.926 57.023 56.100 -0.004 0.000 0.973 99 R CB 0.112 30.410 30.300 -0.003 0.000 0.869 99 R HN 0.073 nan 8.270 nan 0.000 0.440 100 R N -0.066 120.432 120.500 -0.003 0.000 2.594 100 R HA 0.144 4.485 4.340 0.002 0.000 0.265 100 R C -1.824 174.476 176.300 -0.001 0.000 1.070 100 R CA -0.733 55.365 56.100 -0.004 0.000 0.909 100 R CB 0.011 30.309 30.300 -0.003 0.000 1.243 100 R HN 0.091 nan 8.270 nan 0.000 0.455 101 C N 3.660 122.958 119.300 -0.003 0.000 2.415 101 C HA 0.493 4.953 4.460 0.002 0.000 0.369 101 C C 0.392 175.385 174.990 0.004 0.000 1.279 101 C CA -0.484 58.534 59.018 0.000 0.000 1.886 101 C CB -0.618 27.117 27.740 -0.007 0.000 2.468 101 C HN 0.645 nan 8.230 nan 0.000 0.553 102 L N 6.354 127.584 121.223 0.010 0.000 3.110 102 L HA 0.335 4.676 4.340 0.002 0.000 0.266 102 L C 1.958 178.842 176.870 0.023 0.000 1.257 102 L CA 0.669 55.517 54.840 0.014 0.000 1.038 102 L CB -0.253 41.812 42.059 0.010 0.000 1.395 102 L HN 1.049 nan 8.230 nan 0.000 0.566 103 G N -0.511 108.306 108.800 0.028 0.000 2.470 103 G HA2 -0.246 3.715 3.960 0.002 0.000 0.220 103 G HA3 -0.246 3.715 3.960 0.002 0.000 0.220 103 G C 1.482 176.426 174.900 0.073 0.000 1.121 103 G CA 1.102 46.229 45.100 0.044 0.000 0.766 103 G HN 0.519 nan 8.290 nan 0.000 0.553 104 S N -0.240 115.504 115.700 0.072 0.000 2.603 104 S HA 0.288 4.759 4.470 0.002 0.000 0.220 104 S C 0.947 175.612 174.600 0.108 0.000 0.967 104 S CA -0.436 57.828 58.200 0.108 0.000 0.920 104 S CB -0.139 63.110 63.200 0.082 0.000 0.773 104 S HN 0.099 nan 8.310 nan 0.000 0.529 105 L N 2.139 123.403 121.223 0.069 0.000 2.416 105 L HA 0.209 4.550 4.340 0.002 0.000 0.272 105 L C 1.477 178.382 176.870 0.059 0.000 1.161 105 L CA -0.203 54.667 54.840 0.050 0.000 0.845 105 L CB 1.100 43.170 42.059 0.018 0.000 1.119 105 L HN 0.102 nan 8.230 nan 0.000 0.464 106 V N 4.357 124.312 119.914 0.068 0.000 2.407 106 V HA -0.075 4.046 4.120 0.002 0.000 0.245 106 V C 0.914 176.965 176.094 -0.072 0.000 1.041 106 V CA 1.120 63.468 62.300 0.081 0.000 1.040 106 V CB -0.052 31.848 31.823 0.129 0.000 0.671 106 V HN 0.493 nan 8.190 nan 0.000 0.455 107 L N 0.189 121.355 121.223 -0.094 0.000 2.334 107 L HA 0.463 4.804 4.340 0.002 0.000 0.273 107 L C -2.431 174.395 176.870 -0.074 0.000 1.013 107 L CA -1.826 52.927 54.840 -0.145 0.000 0.816 107 L CB 1.403 43.353 42.059 -0.182 0.000 1.278 107 L HN 0.079 nan 8.230 nan 0.000 0.431 108 P HA 0.229 nan 4.420 nan 0.000 0.271 108 P C -0.338 176.952 177.300 -0.018 0.000 1.220 108 P CA -0.308 62.777 63.100 -0.025 0.000 0.768 108 P CB 0.588 32.284 31.700 -0.008 0.000 0.848 122 A N 1.297 124.123 122.820 0.010 0.000 2.071 122 A HA -0.432 3.889 4.320 0.002 0.000 0.352 122 A C 1.939 179.527 177.584 0.006 0.000 1.707 122 A CA 2.489 54.532 52.037 0.010 0.000 1.053 122 A CB -1.659 17.346 19.000 0.008 0.000 1.473 122 A HN 0.360 nan 8.150 nan 0.000 0.701 123 E N -0.320 119.882 120.200 0.004 0.000 2.118 123 E HA -0.271 4.080 4.350 0.002 0.000 0.195 123 E C 2.015 178.619 176.600 0.007 0.000 0.992 123 E CA 1.799 58.200 56.400 0.002 0.000 0.804 123 E CB -0.388 29.313 29.700 0.002 0.000 0.741 123 E HN 0.870 nan 8.360 nan 0.000 0.458 124 Q N 1.468 121.274 119.800 0.010 0.000 1.993 124 Q HA -0.166 4.175 4.340 0.002 0.000 0.202 124 Q C 2.270 178.283 176.000 0.022 0.000 0.984 124 Q CA 1.341 57.153 55.803 0.015 0.000 0.837 124 Q CB -0.487 28.259 28.738 0.013 0.000 0.902 124 Q HN 0.293 nan 8.270 nan 0.000 0.423 125 L N -0.236 121.002 121.223 0.025 0.000 2.042 125 L HA -0.103 4.238 4.340 0.002 0.000 0.210 125 L C 2.127 179.013 176.870 0.028 0.000 1.076 125 L CA 1.627 56.493 54.840 0.043 0.000 0.749 125 L CB -0.792 41.300 42.059 0.057 0.000 0.893 125 L HN 0.469 nan 8.230 nan 0.000 0.432 126 L N -0.516 120.707 121.223 -0.002 0.000 2.042 126 L HA -0.198 4.143 4.340 0.002 0.000 0.210 126 L C 2.815 179.675 176.870 -0.017 0.000 1.076 126 L CA 2.170 56.988 54.840 -0.038 0.000 0.749 126 L CB -0.876 41.163 42.059 -0.033 0.000 0.893 126 L HN 0.648 nan 8.230 nan 0.000 0.432 127 S N -1.756 113.950 115.700 0.010 0.000 2.383 127 S HA -0.225 4.246 4.470 0.002 0.000 0.227 127 S C 1.894 176.528 174.600 0.056 0.000 1.026 127 S CA 1.103 59.319 58.200 0.027 0.000 0.981 127 S CB -0.535 62.680 63.200 0.025 0.000 0.818 127 S HN 0.641 nan 8.310 nan 0.000 0.472 128 Q N 1.041 120.880 119.800 0.065 0.000 2.079 128 Q HA 0.077 4.418 4.340 0.002 0.000 0.200 128 Q C 2.637 178.731 176.000 0.158 0.000 0.974 128 Q CA 1.411 57.276 55.803 0.104 0.000 0.840 128 Q CB -0.544 28.247 28.738 0.088 0.000 0.898 128 Q HN 0.777 nan 8.270 nan 0.000 0.430 129 A N 1.352 124.237 122.820 0.109 0.000 1.858 129 A HA -0.221 4.100 4.320 0.002 0.000 0.216 129 A C 1.997 179.652 177.584 0.120 0.000 1.190 129 A CA 1.394 53.483 52.037 0.087 0.000 0.617 129 A CB -0.453 18.369 19.000 -0.296 0.000 0.827 129 A HN 0.210 nan 8.150 nan 0.000 0.443 130 R N -0.221 120.310 120.500 0.053 0.000 2.097 130 R HA -0.170 4.171 4.340 0.002 0.000 0.236 130 R C 1.800 178.184 176.300 0.140 0.000 1.135 130 R CA 1.750 57.895 56.100 0.075 0.000 0.934 130 R CB -0.687 29.635 30.300 0.037 0.000 0.846 130 R HN 0.489 nan 8.270 nan 0.000 0.431 131 D N 0.098 120.584 120.400 0.143 0.000 2.149 131 D HA -0.189 4.452 4.640 0.002 0.000 0.198 131 D C 1.579 178.005 176.300 0.209 0.000 0.990 131 D CA 1.038 55.130 54.000 0.155 0.000 0.839 131 D CB -0.329 40.553 40.800 0.137 0.000 0.948 131 D HN 0.143 nan 8.370 nan 0.000 0.460 132 F N 1.333 121.372 119.950 0.149 0.000 2.113 132 F HA -0.128 4.400 4.527 0.002 0.000 0.297 132 F C 2.041 177.989 175.800 0.247 0.000 1.103 132 F CA 0.941 59.066 58.000 0.208 0.000 1.248 132 F CB -0.092 39.034 39.000 0.211 0.000 0.999 132 F HN -0.175 nan 8.300 nan 0.000 0.475 133 I N 0.994 121.625 120.570 0.101 0.000 2.264 133 I HA -0.305 3.866 4.170 0.002 0.000 0.248 133 I C 1.866 178.028 176.117 0.076 0.000 1.111 133 I CA 1.221 62.567 61.300 0.076 0.000 1.382 133 I CB -1.534 36.619 38.000 0.256 0.000 1.060 133 I HN 0.247 nan 8.210 nan 0.000 0.418 134 N N 0.907 119.670 118.700 0.104 0.000 2.166 134 N HA -0.184 4.557 4.740 0.002 0.000 0.186 134 N C 1.846 177.305 175.510 -0.085 0.000 1.019 134 N CA 1.062 54.146 53.050 0.056 0.000 0.856 134 N CB -0.308 38.258 38.487 0.132 0.000 0.993 134 N HN 0.489 nan 8.380 nan 0.000 0.426 135 Q N -0.642 119.113 119.800 -0.075 0.000 2.050 135 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 135 Q C 1.791 177.561 176.000 -0.383 0.000 0.980 135 Q CA 1.297 57.059 55.803 -0.069 0.000 0.840 135 Q CB -0.272 28.558 28.738 0.154 0.000 0.898 135 Q HN 0.472 nan 8.270 nan 0.000 0.424 136 Y N -0.034 119.801 120.300 -0.774 0.000 2.128 136 Y HA -0.308 4.243 4.550 0.002 0.000 0.284 136 Y C 1.745 177.105 175.900 -0.899 0.000 1.154 136 Y CA 1.714 59.072 58.100 -1.237 0.000 1.149 136 Y CB -0.376 37.460 38.460 -1.041 0.000 0.976 136 Y HN 0.095 nan 8.280 nan 0.000 0.505 137 Y N -0.951 118.980 120.300 -0.614 0.000 2.293 137 Y HA -0.184 4.367 4.550 0.002 0.000 0.291 137 Y C 3.007 178.579 175.900 -0.547 0.000 1.137 137 Y CA 1.591 59.307 58.100 -0.639 0.000 1.202 137 Y CB -0.706 37.284 38.460 -0.784 0.000 0.990 137 Y HN 0.130 nan 8.280 nan 0.000 0.537 138 S N -0.467 115.024 115.700 -0.347 0.000 2.359 138 S HA -0.248 4.223 4.470 0.002 0.000 0.224 138 S C 2.400 176.828 174.600 -0.287 0.000 1.035 138 S CA 1.700 59.755 58.200 -0.242 0.000 1.018 138 S CB -0.662 62.444 63.200 -0.156 0.000 0.876 138 S HN 0.649 nan 8.310 nan 0.000 0.448 139 S N 1.837 117.267 115.700 -0.449 0.000 2.399 139 S HA -0.106 4.364 4.470 0.002 0.000 0.231 139 S C 1.648 176.012 174.600 -0.393 0.000 1.022 139 S CA 1.306 59.267 58.200 -0.398 0.000 0.983 139 S CB -0.901 61.938 63.200 -0.602 0.000 0.803 139 S HN 0.761 nan 8.310 nan 0.000 0.480 140 I N -2.856 117.378 120.570 -0.561 0.000 3.810 140 I HA 0.393 4.564 4.170 0.002 0.000 0.322 140 I C 0.101 176.070 176.117 -0.246 0.000 1.288 140 I CA -0.440 60.608 61.300 -0.420 0.000 1.143 140 I CB -0.243 37.414 38.000 -0.573 0.000 1.012 140 I HN -0.089 nan 8.210 nan 0.000 0.423 141 K N 1.726 122.002 120.400 -0.205 0.000 3.016 141 K HA -0.169 4.152 4.320 0.002 0.000 0.262 141 K C 0.079 176.633 176.600 -0.077 0.000 1.043 141 K CA 0.552 56.769 56.287 -0.117 0.000 0.761 141 K CB -1.227 31.222 32.500 -0.085 0.000 1.230 141 K HN 0.548 nan 8.250 nan 0.000 0.485 142 R N 0.035 120.492 120.500 -0.073 0.000 2.696 142 R HA 0.111 4.452 4.340 0.002 0.000 0.355 142 R C 0.126 176.458 176.300 0.053 0.000 1.138 142 R CA -0.192 55.923 56.100 0.026 0.000 1.059 142 R CB 0.658 31.027 30.300 0.115 0.000 1.380 142 R HN 0.035 nan 8.270 nan 0.000 0.578 143 S N -0.012 115.684 115.700 -0.006 0.000 2.525 143 S HA 0.251 4.722 4.470 0.002 0.000 0.285 143 S C 1.233 175.918 174.600 0.142 0.000 1.283 143 S CA 1.221 59.432 58.200 0.020 0.000 1.072 143 S CB 0.307 63.501 63.200 -0.010 0.000 0.867 143 S HN 0.757 nan 8.310 nan 0.000 0.492 144 G N 3.296 112.341 108.800 0.408 0.000 2.148 144 G HA2 -0.281 3.680 3.960 0.002 0.000 0.254 144 G HA3 -0.281 3.680 3.960 0.002 0.000 0.254 144 G C 0.250 175.173 174.900 0.038 0.000 0.981 144 G CA 0.433 45.626 45.100 0.154 0.000 0.670 144 G HN 1.242 nan 8.290 nan 0.000 0.528 145 S N -0.504 115.231 115.700 0.058 0.000 2.641 145 S HA 0.508 4.979 4.470 0.002 0.000 0.261 145 S C 1.698 176.269 174.600 -0.048 0.000 1.257 145 S CA 0.559 58.763 58.200 0.006 0.000 0.983 145 S CB 1.220 64.440 63.200 0.033 0.000 0.990 145 S HN 0.809 nan 8.310 nan 0.000 0.572 146 Q N 1.026 120.804 119.800 -0.037 0.000 2.020 146 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 146 Q C 2.162 178.119 176.000 -0.072 0.000 0.982 146 Q CA 2.292 58.065 55.803 -0.050 0.000 0.838 146 Q CB -1.488 27.237 28.738 -0.021 0.000 0.899 146 Q HN 0.875 nan 8.270 nan 0.000 0.423 147 A N 1.383 124.180 122.820 -0.039 0.000 1.940 147 A HA -0.247 4.074 4.320 0.002 0.000 0.219 147 A C 2.164 179.580 177.584 -0.281 0.000 1.176 147 A CA 1.700 53.723 52.037 -0.024 0.000 0.631 147 A CB -1.253 17.838 19.000 0.151 0.000 0.814 147 A HN 0.766 nan 8.150 nan 0.000 0.446 148 H N -0.997 117.643 119.070 -0.716 0.000 2.321 148 H HA -0.124 4.433 4.556 0.002 0.000 0.300 148 H C 1.979 177.001 175.328 -0.510 0.000 1.087 148 H CA 1.266 56.621 56.048 -1.155 0.000 1.319 148 H CB 0.147 29.424 29.762 -0.807 0.000 1.379 148 H HN 0.398 nan 8.280 nan 0.000 0.501 149 E N 0.896 120.891 120.200 -0.343 0.000 2.031 149 E HA -0.156 4.195 4.350 0.002 0.000 0.193 149 E C 2.135 178.629 176.600 -0.178 0.000 0.994 149 E CA 1.143 57.370 56.400 -0.290 0.000 0.800 149 E CB -0.218 29.365 29.700 -0.195 0.000 0.752 149 E HN 0.679 nan 8.360 nan 0.000 0.447 150 E N 0.227 120.355 120.200 -0.120 0.000 2.204 150 E HA -0.163 4.188 4.350 0.002 0.000 0.194 150 E C 2.116 178.701 176.600 -0.025 0.000 0.989 150 E CA 0.651 57.017 56.400 -0.056 0.000 0.824 150 E CB 0.015 29.700 29.700 -0.025 0.000 0.756 150 E HN -0.077 nan 8.360 nan 0.000 0.477 151 R N 1.194 121.677 120.500 -0.028 0.000 2.075 151 R HA -0.029 4.311 4.340 0.002 0.000 0.226 151 R C 2.016 178.339 176.300 0.038 0.000 1.114 151 R CA 1.006 57.142 56.100 0.059 0.000 0.972 151 R CB -0.547 29.861 30.300 0.180 0.000 0.869 151 R HN 0.130 nan 8.270 nan 0.000 0.437 152 L N 0.388 121.599 121.223 -0.020 0.000 2.043 152 L HA -0.261 4.080 4.340 0.002 0.000 0.212 152 L C 2.536 179.376 176.870 -0.050 0.000 1.075 152 L CA 1.863 56.678 54.840 -0.042 0.000 0.752 152 L CB -0.437 41.552 42.059 -0.118 0.000 0.891 152 L HN 0.361 nan 8.230 nan 0.000 0.432 153 Q N -0.500 119.270 119.800 -0.051 0.000 2.079 153 Q HA -0.217 4.124 4.340 0.002 0.000 0.200 153 Q C 2.133 178.125 176.000 -0.013 0.000 0.974 153 Q CA 1.430 57.211 55.803 -0.036 0.000 0.840 153 Q CB -0.025 28.692 28.738 -0.036 0.000 0.898 153 Q HN 0.514 nan 8.270 nan 0.000 0.430 154 E N -0.205 120.000 120.200 0.008 0.000 2.051 154 E HA -0.181 4.170 4.350 0.002 0.000 0.192 154 E C 2.069 178.690 176.600 0.035 0.000 0.991 154 E CA 1.400 57.822 56.400 0.038 0.000 0.799 154 E CB 0.026 29.768 29.700 0.070 0.000 0.748 154 E HN 0.126 nan 8.360 nan 0.000 0.449 155 V N 1.765 121.677 119.914 -0.003 0.000 2.295 155 V HA -0.254 3.867 4.120 0.002 0.000 0.246 155 V C 2.193 178.217 176.094 -0.117 0.000 1.049 155 V CA 1.749 63.980 62.300 -0.114 0.000 1.024 155 V CB -0.459 31.196 31.823 -0.280 0.000 0.648 155 V HN 0.247 nan 8.190 nan 0.000 0.447 156 E N 0.401 120.552 120.200 -0.081 0.000 2.038 156 E HA -0.250 4.101 4.350 0.002 0.000 0.195 156 E C 2.394 178.981 176.600 -0.022 0.000 1.000 156 E CA 1.567 57.933 56.400 -0.057 0.000 0.803 156 E CB -0.433 29.239 29.700 -0.046 0.000 0.750 156 E HN 0.572 nan 8.360 nan 0.000 0.448 157 A N 1.410 124.227 122.820 -0.005 0.000 1.917 157 A HA -0.268 4.053 4.320 0.002 0.000 0.219 157 A C 2.063 179.668 177.584 0.035 0.000 1.182 157 A CA 1.894 53.939 52.037 0.015 0.000 0.633 157 A CB -0.508 18.504 19.000 0.020 0.000 0.819 157 A HN 0.267 nan 8.150 nan 0.000 0.448 158 E N -0.587 119.645 120.200 0.054 0.000 2.072 158 E HA -0.086 4.265 4.350 0.002 0.000 0.190 158 E C 1.955 178.608 176.600 0.089 0.000 0.982 158 E CA 1.099 57.557 56.400 0.098 0.000 0.803 158 E CB -0.059 29.743 29.700 0.170 0.000 0.755 158 E HN 0.334 nan 8.360 nan 0.000 0.453 159 V N 1.238 121.188 119.914 0.059 0.000 2.343 159 V HA -0.275 3.846 4.120 0.002 0.000 0.247 159 V C 2.375 178.489 176.094 0.032 0.000 1.051 159 V CA 1.834 64.162 62.300 0.046 0.000 1.036 159 V CB -0.701 31.122 31.823 -0.000 0.000 0.654 159 V HN 0.391 nan 8.190 nan 0.000 0.451 160 A N -1.027 121.805 122.820 0.019 0.000 2.019 160 A HA -0.173 4.148 4.320 0.002 0.000 0.219 160 A C 2.411 180.009 177.584 0.023 0.000 1.164 160 A CA 2.238 54.284 52.037 0.015 0.000 0.644 160 A CB -0.350 18.655 19.000 0.008 0.000 0.805 160 A HN 0.517 nan 8.150 nan 0.000 0.449 161 S N -1.874 113.846 115.700 0.034 0.000 2.499 161 S HA 0.003 4.474 4.470 0.002 0.000 0.225 161 S C 1.827 176.452 174.600 0.043 0.000 1.050 161 S CA 1.180 59.402 58.200 0.036 0.000 0.928 161 S CB 0.191 63.415 63.200 0.041 0.000 0.803 161 S HN 0.868 nan 8.310 nan 0.000 0.506 162 T N -2.578 112.008 114.554 0.055 0.000 3.004 162 T HA 0.436 4.787 4.350 0.002 0.000 0.266 162 T C 1.417 176.148 174.700 0.052 0.000 0.986 162 T CA 0.859 62.996 62.100 0.061 0.000 0.902 162 T CB 0.523 69.445 68.868 0.091 0.000 1.118 162 T HN 0.471 nan 8.240 nan 0.000 0.522 163 G N 0.402 109.230 108.800 0.046 0.000 2.184 163 G HA2 -0.208 3.753 3.960 0.002 0.000 0.264 163 G HA3 -0.208 3.753 3.960 0.002 0.000 0.264 163 G C 0.185 175.112 174.900 0.045 0.000 0.975 163 G CA 0.690 45.812 45.100 0.038 0.000 0.642 163 G HN 1.027 nan 8.290 nan 0.000 0.536 164 T N -1.697 112.897 114.554 0.067 0.000 2.665 164 T HA 0.704 5.055 4.350 0.002 0.000 0.303 164 T C -1.178 173.618 174.700 0.161 0.000 1.334 164 T CA 0.468 62.609 62.100 0.068 0.000 1.011 164 T CB 1.444 70.277 68.868 -0.058 0.000 1.573 164 T HN 1.577 nan 8.240 nan 0.000 0.492 165 Y N -0.780 119.400 120.300 -0.200 0.000 2.905 165 Y HA 0.832 5.383 4.550 0.002 0.000 0.322 165 Y C -1.747 173.865 175.900 -0.481 0.000 1.455 165 Y CA -1.184 56.824 58.100 -0.154 0.000 1.083 165 Y CB 0.649 39.100 38.460 -0.016 0.000 1.473 165 Y HN 0.805 nan 8.280 nan 0.000 0.449 166 H N 0.229 119.252 119.070 -0.079 0.000 2.806 166 H HA 0.672 5.229 4.556 0.002 0.000 0.367 166 H C -1.178 174.127 175.328 -0.040 0.000 1.136 166 H CA -0.793 55.161 56.048 -0.157 0.000 1.178 166 H CB 2.023 31.771 29.762 -0.024 0.000 1.718 166 H HN 0.730 nan 8.280 nan 0.000 0.540 167 L N 2.509 123.752 121.223 0.033 0.000 2.375 167 L HA 0.423 4.764 4.340 0.002 0.000 0.271 167 L C 0.366 177.293 176.870 0.095 0.000 1.107 167 L CA -0.986 53.914 54.840 0.100 0.000 0.806 167 L CB 0.431 42.529 42.059 0.064 0.000 1.146 167 L HN 0.394 nan 8.230 nan 0.000 0.447 168 R N 1.398 121.940 120.500 0.071 0.000 2.539 168 R HA 0.038 4.378 4.340 0.002 0.000 0.275 168 R C 0.924 177.215 176.300 -0.014 0.000 1.077 168 R CA -0.254 55.859 56.100 0.022 0.000 1.097 168 R CB 0.421 30.718 30.300 -0.006 0.000 1.018 168 R HN 0.682 nan 8.270 nan 0.000 0.483 169 E N 1.418 121.610 120.200 -0.015 0.000 2.086 169 E HA -0.257 4.094 4.350 0.002 0.000 0.200 169 E C 1.254 177.838 176.600 -0.025 0.000 1.012 169 E CA 2.315 58.698 56.400 -0.029 0.000 0.812 169 E CB 0.176 29.861 29.700 -0.024 0.000 0.743 169 E HN 0.678 nan 8.360 nan 0.000 0.453 170 S N -0.063 115.623 115.700 -0.023 0.000 2.402 170 S HA -0.176 4.295 4.470 0.002 0.000 0.229 170 S C 1.770 176.380 174.600 0.016 0.000 1.021 170 S CA 1.216 59.429 58.200 0.022 0.000 0.974 170 S CB -0.274 62.960 63.200 0.058 0.000 0.800 170 S HN 0.339 nan 8.310 nan 0.000 0.484 171 E N 1.111 121.191 120.200 -0.201 0.000 2.047 171 E HA -0.061 4.290 4.350 0.002 0.000 0.191 171 E C 2.040 178.776 176.600 0.228 0.000 0.987 171 E CA 1.108 57.410 56.400 -0.163 0.000 0.799 171 E CB -0.383 29.216 29.700 -0.169 0.000 0.752 171 E HN 0.399 nan 8.360 nan 0.000 0.449 172 L N 0.915 122.176 121.223 0.063 0.000 2.043 172 L HA -0.216 4.125 4.340 0.002 0.000 0.212 172 L C 2.218 179.085 176.870 -0.005 0.000 1.075 172 L CA 1.519 56.331 54.840 -0.046 0.000 0.752 172 L CB -0.383 41.579 42.059 -0.160 0.000 0.891 172 L HN -0.020 nan 8.230 nan 0.000 0.432 173 V N -0.707 119.236 119.914 0.050 0.000 2.295 173 V HA -0.305 3.816 4.120 0.002 0.000 0.246 173 V C 2.276 178.473 176.094 0.171 0.000 1.049 173 V CA 2.042 64.382 62.300 0.066 0.000 1.024 173 V CB -0.865 30.993 31.823 0.059 0.000 0.648 173 V HN 0.580 nan 8.190 nan 0.000 0.447 174 F N 2.092 122.137 119.950 0.158 0.000 2.069 174 F HA -0.080 4.448 4.527 0.002 0.000 0.298 174 F C 2.196 178.148 175.800 0.253 0.000 1.113 174 F CA 1.871 60.014 58.000 0.238 0.000 1.214 174 F CB -1.003 38.215 39.000 0.364 0.000 0.978 174 F HN 0.134 nan 8.300 nan 0.000 0.474 175 G N -0.354 108.546 108.800 0.166 0.000 2.422 175 G HA2 -0.207 3.754 3.960 0.002 0.000 0.218 175 G HA3 -0.207 3.754 3.960 0.002 0.000 0.218 175 G C 1.791 176.576 174.900 -0.190 0.000 1.146 175 G CA 0.846 45.940 45.100 -0.010 0.000 0.769 175 G HN 0.665 nan 8.290 nan 0.000 0.547 176 A N 0.791 123.530 122.820 -0.134 0.000 1.898 176 A HA 0.041 4.362 4.320 0.002 0.000 0.216 176 A C 2.293 179.889 177.584 0.019 0.000 1.181 176 A CA 1.889 53.854 52.037 -0.120 0.000 0.620 176 A CB -0.322 18.639 19.000 -0.066 0.000 0.819 176 A HN 0.365 nan 8.150 nan 0.000 0.442 177 K N -1.078 119.370 120.400 0.079 0.000 2.148 177 K HA -0.153 4.168 4.320 0.002 0.000 0.204 177 K C 2.312 178.995 176.600 0.140 0.000 1.050 177 K CA 1.471 57.914 56.287 0.260 0.000 0.942 177 K CB -0.073 32.624 32.500 0.327 0.000 0.724 177 K HN 0.396 nan 8.250 nan 0.000 0.446 178 Q N 0.387 120.088 119.800 -0.165 0.000 2.123 178 Q HA 0.016 4.357 4.340 0.002 0.000 0.199 178 Q C 1.853 177.719 176.000 -0.223 0.000 0.966 178 Q CA 1.543 57.143 55.803 -0.338 0.000 0.845 178 Q CB -0.153 28.258 28.738 -0.546 0.000 0.907 178 Q HN 0.314 nan 8.270 nan 0.000 0.439 179 A N -0.620 122.074 122.820 -0.209 0.000 1.933 179 A HA -0.180 4.141 4.320 0.002 0.000 0.218 179 A C 1.803 179.438 177.584 0.085 0.000 1.175 179 A CA 1.445 53.322 52.037 -0.267 0.000 0.628 179 A CB -1.056 17.455 19.000 -0.815 0.000 0.814 179 A HN 0.662 nan 8.150 nan 0.000 0.444 180 W N 0.901 122.227 121.300 0.044 0.000 2.378 180 W HA -0.109 4.552 4.660 0.001 0.000 0.313 180 W C 2.329 178.830 176.519 -0.029 0.000 1.197 180 W CA 1.471 58.874 57.345 0.097 0.000 1.304 180 W CB -0.829 28.686 29.460 0.091 0.000 1.148 180 W HN 0.352 nan 8.180 nan 0.000 0.494 181 R N 0.337 120.775 120.500 -0.104 0.000 2.119 181 R HA -0.234 4.107 4.340 0.002 0.000 0.246 181 R C 1.572 177.720 176.300 -0.253 0.000 1.146 181 R CA 2.035 57.848 56.100 -0.479 0.000 0.962 181 R CB -0.677 28.997 30.300 -1.045 0.000 0.863 181 R HN 0.144 nan 8.270 nan 0.000 0.442 182 N N 0.027 118.634 118.700 -0.155 0.000 2.467 182 N HA 0.022 4.763 4.740 0.002 0.000 0.184 182 N C -0.421 175.063 175.510 -0.044 0.000 1.106 182 N CA 0.658 53.642 53.050 -0.109 0.000 0.892 182 N CB 0.460 38.885 38.487 -0.103 0.000 0.969 182 N HN 0.188 nan 8.380 nan 0.000 0.454 183 A N 1.828 124.673 122.820 0.041 0.000 2.410 183 A HA 0.295 4.616 4.320 0.002 0.000 0.292 183 A C -1.349 176.248 177.584 0.021 0.000 1.232 183 A CA -1.010 51.068 52.037 0.067 0.000 0.893 183 A CB 0.452 19.551 19.000 0.165 0.000 1.131 183 A HN -0.012 nan 8.150 nan 0.000 0.530 184 P HA -0.080 nan 4.420 nan 0.000 0.221 184 P C 1.046 178.316 177.300 -0.049 0.000 1.150 184 P CA 1.000 64.068 63.100 -0.054 0.000 0.800 184 P CB 0.174 31.805 31.700 -0.115 0.000 0.787 185 R N -1.866 118.576 120.500 -0.097 0.000 2.310 185 R HA 0.130 4.471 4.340 0.002 0.000 0.202 185 R C 0.201 176.533 176.300 0.054 0.000 0.933 185 R CA -0.084 55.979 56.100 -0.061 0.000 1.054 185 R CB -0.552 29.519 30.300 -0.381 0.000 0.985 185 R HN 0.178 nan 8.270 nan 0.000 0.489 186 C N 0.445 119.759 119.300 0.023 0.000 2.255 186 C HA 0.238 4.699 4.460 0.002 0.000 0.326 186 C C 1.834 176.788 174.990 -0.060 0.000 1.258 186 C CA -0.711 58.342 59.018 0.058 0.000 1.676 186 C CB 0.534 28.385 27.740 0.185 0.000 2.314 186 C HN 0.288 nan 8.230 nan 0.000 0.509 187 V N 5.911 125.748 119.914 -0.128 0.000 3.306 187 V HA 0.188 4.309 4.120 0.002 0.000 0.264 187 V C 1.828 177.930 176.094 0.014 0.000 1.149 187 V CA 2.157 64.270 62.300 -0.311 0.000 1.143 187 V CB -0.101 31.563 31.823 -0.264 0.000 0.767 187 V HN 1.067 nan 8.190 nan 0.000 0.476 188 G N -0.710 108.147 108.800 0.093 0.000 3.314 188 G HA2 0.037 3.998 3.960 0.002 0.000 0.238 188 G HA3 0.037 3.998 3.960 0.002 0.000 0.238 188 G C 1.260 176.210 174.900 0.083 0.000 1.184 188 G CA -0.322 44.858 45.100 0.134 0.000 0.806 188 G HN 0.431 nan 8.290 nan 0.000 0.536 189 R N -0.294 120.166 120.500 -0.067 0.000 2.280 189 R HA 0.149 4.489 4.340 0.002 0.000 0.207 189 R C 2.013 177.936 176.300 -0.628 0.000 1.043 189 R CA 0.089 55.874 56.100 -0.525 0.000 1.006 189 R CB -0.137 29.806 30.300 -0.594 0.000 0.885 189 R HN 0.429 nan 8.270 nan 0.000 0.467 190 I N 1.051 121.414 120.570 -0.345 0.000 2.423 190 I HA -0.269 3.902 4.170 0.002 0.000 0.254 190 I C 1.460 177.508 176.117 -0.115 0.000 1.151 190 I CA 1.283 62.556 61.300 -0.046 0.000 1.421 190 I CB 0.155 38.207 38.000 0.086 0.000 1.079 190 I HN 0.180 nan 8.210 nan 0.000 0.431 191 Q N 0.458 120.134 119.800 -0.206 0.000 2.444 191 Q HA -0.137 4.204 4.340 0.002 0.000 0.206 191 Q C 1.639 177.259 176.000 -0.633 0.000 0.948 191 Q CA 0.588 56.251 55.803 -0.232 0.000 0.946 191 Q CB -0.280 28.480 28.738 0.037 0.000 1.027 191 Q HN 0.798 nan 8.270 nan 0.000 0.513 192 W N -0.263 120.425 121.300 -1.020 0.000 2.364 192 W HA -0.073 4.588 4.660 0.002 0.000 0.281 192 W C 1.117 177.365 176.519 -0.453 0.000 1.219 192 W CA 1.074 57.651 57.345 -1.280 0.000 1.220 192 W CB -1.032 27.853 29.460 -0.959 0.000 1.127 192 W HN 0.073 nan 8.180 nan 0.000 0.556 193 G N 1.065 109.255 108.800 -1.017 0.000 2.712 193 G HA2 -0.113 3.848 3.960 0.002 0.000 0.212 193 G HA3 -0.113 3.848 3.960 0.002 0.000 0.212 193 G C 0.649 175.363 174.900 -0.309 0.000 1.142 193 G CA -0.218 44.368 45.100 -0.856 0.000 0.789 193 G HN 0.197 nan 8.290 nan 0.000 0.535 194 K N 0.335 120.638 120.400 -0.163 0.000 2.356 194 K HA 0.542 4.863 4.320 0.002 0.000 0.243 194 K C -1.611 175.117 176.600 0.213 0.000 1.072 194 K CA -0.616 55.686 56.287 0.026 0.000 1.014 194 K CB 0.375 32.909 32.500 0.057 0.000 1.523 194 K HN 0.059 nan 8.250 nan 0.000 0.455 195 L N 3.139 124.467 121.223 0.176 0.000 2.528 195 L HA 0.324 4.665 4.340 0.002 0.000 0.267 195 L C -1.393 175.500 176.870 0.039 0.000 0.961 195 L CA -0.416 54.549 54.840 0.209 0.000 0.866 195 L CB 1.897 44.161 42.059 0.340 0.000 1.248 195 L HN 0.445 nan 8.230 nan 0.000 0.404 196 Q N 3.108 122.888 119.800 -0.035 0.000 2.295 196 Q HA 0.509 4.850 4.340 0.002 0.000 0.259 196 Q C -1.458 174.283 176.000 -0.432 0.000 0.976 196 Q CA 0.042 55.667 55.803 -0.298 0.000 0.923 196 Q CB 1.138 29.629 28.738 -0.413 0.000 1.185 196 Q HN 0.520 nan 8.270 nan 0.000 0.410 197 V N 6.499 126.134 119.914 -0.465 0.000 2.328 197 V HA 0.380 4.501 4.120 0.002 0.000 0.278 197 V C -0.717 175.075 176.094 -0.503 0.000 1.021 197 V CA -0.548 61.540 62.300 -0.354 0.000 0.838 197 V CB 0.215 31.927 31.823 -0.185 0.000 0.999 197 V HN 0.638 nan 8.190 nan 0.000 0.447 198 F N 2.636 122.468 119.950 -0.197 0.000 2.405 198 F HA 0.366 4.894 4.527 0.002 0.000 0.355 198 F C 0.597 176.244 175.800 -0.256 0.000 1.121 198 F CA -0.752 57.128 58.000 -0.201 0.000 1.112 198 F CB 0.958 39.851 39.000 -0.177 0.000 1.126 198 F HN 0.412 nan 8.300 nan 0.000 0.481 199 D N 3.261 123.627 120.400 -0.057 0.000 2.352 199 D HA 0.347 4.988 4.640 0.002 0.000 0.245 199 D C 0.103 176.243 176.300 -0.266 0.000 1.224 199 D CA 0.063 53.965 54.000 -0.163 0.000 0.879 199 D CB 1.054 41.795 40.800 -0.098 0.000 1.057 199 D HN 0.611 nan 8.370 nan 0.000 0.491 200 A N 4.584 127.065 122.820 -0.565 0.000 2.713 200 A HA 0.171 4.492 4.320 0.002 0.000 0.296 200 A C 1.554 178.816 177.584 -0.537 0.000 1.255 200 A CA -0.406 51.014 52.037 -1.029 0.000 0.955 200 A CB 0.010 17.848 19.000 -1.937 0.000 1.149 200 A HN 0.545 nan 8.150 nan 0.000 0.538 201 R N 0.732 121.066 120.500 -0.276 0.000 2.316 201 R HA -0.050 4.291 4.340 0.002 0.000 0.202 201 R C 0.352 176.604 176.300 -0.080 0.000 1.029 201 R CA 1.074 57.092 56.100 -0.136 0.000 1.018 201 R CB 0.086 30.366 30.300 -0.034 0.000 0.888 201 R HN 0.642 nan 8.270 nan 0.000 0.471 202 D N -0.353 120.020 120.400 -0.045 0.000 2.460 202 D HA -0.037 4.604 4.640 0.002 0.000 0.229 202 D C -0.270 176.094 176.300 0.107 0.000 1.170 202 D CA -0.308 53.716 54.000 0.040 0.000 0.827 202 D CB -0.521 40.321 40.800 0.070 0.000 0.973 202 D HN -0.021 nan 8.370 nan 0.000 0.496 203 C N 1.356 120.692 119.300 0.060 0.000 2.369 203 C HA 0.538 4.999 4.460 0.002 0.000 0.358 203 C C 1.376 176.472 174.990 0.177 0.000 1.274 203 C CA 0.007 59.125 59.018 0.167 0.000 1.935 203 C CB 0.149 27.990 27.740 0.167 0.000 2.431 203 C HN 0.438 nan 8.230 nan 0.000 0.545 204 S N 2.539 118.400 115.700 0.270 0.000 2.846 204 S HA 0.370 4.841 4.470 0.002 0.000 0.249 204 S C -0.144 174.631 174.600 0.292 0.000 1.028 204 S CA 0.164 58.563 58.200 0.332 0.000 1.043 204 S CB -0.330 62.996 63.200 0.210 0.000 0.990 204 S HN 1.364 nan 8.310 nan 0.000 0.564 205 S N -0.588 115.291 115.700 0.299 0.000 2.567 205 S HA 0.769 5.240 4.470 0.002 0.000 0.270 205 S C 0.771 175.472 174.600 0.169 0.000 1.152 205 S CA -0.326 57.987 58.200 0.188 0.000 0.835 205 S CB 0.825 64.107 63.200 0.138 0.000 1.115 205 S HN 0.608 nan 8.310 nan 0.000 0.459 206 A N 1.232 124.125 122.820 0.122 0.000 1.902 206 A HA -0.077 4.244 4.320 0.002 0.000 0.217 206 A C 2.141 179.704 177.584 -0.035 0.000 1.181 206 A CA 1.746 53.840 52.037 0.094 0.000 0.623 206 A CB -1.066 18.064 19.000 0.216 0.000 0.818 206 A HN 0.771 nan 8.150 nan 0.000 0.443 207 Q N -0.057 119.806 119.800 0.105 0.000 2.062 207 Q HA -0.246 4.095 4.340 0.002 0.000 0.209 207 Q C 1.927 177.926 176.000 -0.002 0.000 0.996 207 Q CA 2.311 58.131 55.803 0.028 0.000 0.859 207 Q CB -0.411 28.421 28.738 0.158 0.000 0.920 207 Q HN 0.836 nan 8.270 nan 0.000 0.415 208 E N -0.571 119.676 120.200 0.079 0.000 2.106 208 E HA -0.112 4.239 4.350 0.002 0.000 0.192 208 E C 2.154 178.897 176.600 0.238 0.000 0.984 208 E CA 0.738 57.216 56.400 0.131 0.000 0.806 208 E CB -0.115 29.710 29.700 0.208 0.000 0.750 208 E HN 0.361 nan 8.360 nan 0.000 0.458 209 M N 0.062 119.755 119.600 0.155 0.000 2.108 209 M HA -0.183 4.298 4.480 0.002 0.000 0.261 209 M C 2.199 178.562 176.300 0.104 0.000 1.066 209 M CA 1.362 56.695 55.300 0.056 0.000 1.107 209 M CB -0.331 32.057 32.600 -0.352 0.000 1.356 209 M HN 0.123 nan 8.290 nan 0.000 0.406 210 F N 1.273 121.045 119.950 -0.296 0.000 2.075 210 F HA -0.184 4.344 4.527 0.002 0.000 0.297 210 F C 2.351 178.040 175.800 -0.184 0.000 1.113 210 F CA 1.960 59.717 58.000 -0.406 0.000 1.218 210 F CB -0.870 37.545 39.000 -0.975 0.000 0.984 210 F HN 0.035 nan 8.300 nan 0.000 0.472 211 T N -0.161 114.214 114.554 -0.300 0.000 2.665 211 T HA -0.272 4.079 4.350 0.002 0.000 0.268 211 T C 1.742 176.261 174.700 -0.303 0.000 1.035 211 T CA 2.081 63.958 62.100 -0.371 0.000 1.151 211 T CB -0.844 67.858 68.868 -0.276 0.000 0.862 211 T HN 0.304 nan 8.240 nan 0.000 0.438 212 Y N 0.944 121.185 120.300 -0.099 0.000 2.165 212 Y HA -0.056 4.495 4.550 0.002 0.000 0.286 212 Y C 2.280 178.119 175.900 -0.102 0.000 1.155 212 Y CA 0.666 58.720 58.100 -0.077 0.000 1.164 212 Y CB -0.571 37.940 38.460 0.085 0.000 0.978 212 Y HN 0.203 nan 8.280 nan 0.000 0.513 213 I N -1.625 119.015 120.570 0.118 0.000 2.252 213 I HA -0.346 3.825 4.170 0.002 0.000 0.245 213 I C 2.270 178.314 176.117 -0.121 0.000 1.102 213 I CA 0.967 62.279 61.300 0.019 0.000 1.385 213 I CB -0.462 37.557 38.000 0.032 0.000 1.064 213 I HN 0.288 nan 8.210 nan 0.000 0.414 214 C N 0.474 119.586 119.300 -0.314 0.000 2.429 214 C HA -0.173 4.288 4.460 0.002 0.000 0.277 214 C C 2.649 177.525 174.990 -0.190 0.000 1.262 214 C CA 1.558 60.384 59.018 -0.319 0.000 1.733 214 C CB -1.581 25.840 27.740 -0.532 0.000 2.010 214 C HN 0.621 nan 8.230 nan 0.000 0.483 215 N N 0.142 118.711 118.700 -0.218 0.000 2.069 215 N HA -0.233 4.508 4.740 0.002 0.000 0.191 215 N C 1.644 177.031 175.510 -0.205 0.000 1.031 215 N CA 2.159 55.068 53.050 -0.234 0.000 0.852 215 N CB -0.525 37.749 38.487 -0.355 0.000 1.018 215 N HN 0.738 nan 8.380 nan 0.000 0.423 216 H N -0.491 118.387 119.070 -0.318 0.000 2.290 216 H HA -0.083 4.474 4.556 0.002 0.000 0.298 216 H C 2.010 177.345 175.328 0.013 0.000 1.087 216 H CA 2.307 58.240 56.048 -0.191 0.000 1.291 216 H CB -0.162 29.540 29.762 -0.101 0.000 1.369 216 H HN 0.269 nan 8.280 nan 0.000 0.492 217 I N 1.004 121.710 120.570 0.227 0.000 2.091 217 I HA -0.340 3.831 4.170 0.002 0.000 0.239 217 I C 2.751 178.937 176.117 0.114 0.000 1.061 217 I CA 1.733 63.129 61.300 0.159 0.000 1.317 217 I CB -0.461 37.559 38.000 0.033 0.000 1.031 217 I HN 0.355 nan 8.210 nan 0.000 0.401 218 K N 0.948 121.380 120.400 0.052 0.000 2.044 218 K HA -0.302 4.019 4.320 0.002 0.000 0.210 218 K C 2.328 178.969 176.600 0.069 0.000 1.049 218 K CA 2.159 58.468 56.287 0.037 0.000 0.927 218 K CB -0.781 31.720 32.500 0.002 0.000 0.713 218 K HN 0.358 nan 8.250 nan 0.000 0.443 219 Y N 0.961 121.264 120.300 0.005 0.000 2.145 219 Y HA -0.195 4.356 4.550 0.002 0.000 0.286 219 Y C 2.295 178.245 175.900 0.084 0.000 1.145 219 Y CA 2.364 60.499 58.100 0.058 0.000 1.148 219 Y CB -0.510 38.023 38.460 0.123 0.000 0.981 219 Y HN 0.220 nan 8.280 nan 0.000 0.507 220 A N -0.890 122.044 122.820 0.189 0.000 1.930 220 A HA -0.127 4.194 4.320 0.002 0.000 0.217 220 A C 2.186 179.814 177.584 0.074 0.000 1.175 220 A CA 2.073 54.205 52.037 0.158 0.000 0.627 220 A CB -1.226 17.935 19.000 0.267 0.000 0.815 220 A HN 0.514 nan 8.150 nan 0.000 0.443 221 T N -0.300 114.296 114.554 0.070 0.000 2.701 221 T HA -0.114 4.237 4.350 0.002 0.000 0.263 221 T C 1.027 175.724 174.700 -0.005 0.000 1.040 221 T CA 1.033 63.166 62.100 0.055 0.000 1.147 221 T CB -0.517 68.384 68.868 0.055 0.000 0.865 221 T HN 0.738 nan 8.240 nan 0.000 0.426 222 N N 0.587 119.254 118.700 -0.056 0.000 2.714 222 N HA -0.276 4.465 4.740 0.002 0.000 0.252 222 N C -0.492 174.985 175.510 -0.055 0.000 1.014 222 N CA 0.227 53.220 53.050 -0.095 0.000 0.735 222 N CB -0.462 37.922 38.487 -0.172 0.000 0.924 222 N HN 0.246 nan 8.380 nan 0.000 0.540 223 R N -1.576 118.904 120.500 -0.033 0.000 3.741 223 R HA -0.234 4.107 4.340 0.002 0.000 0.292 223 R C 1.249 177.530 176.300 -0.031 0.000 1.176 223 R CA 1.814 57.897 56.100 -0.029 0.000 0.794 223 R CB -1.756 28.525 30.300 -0.032 0.000 1.213 223 R HN 0.943 nan 8.270 nan 0.000 0.494 224 G N -1.266 107.523 108.800 -0.019 0.000 2.218 224 G HA2 -0.334 3.627 3.960 0.002 0.000 0.216 224 G HA3 -0.334 3.627 3.960 0.002 0.000 0.216 224 G C -0.013 174.874 174.900 -0.022 0.000 0.994 224 G CA 0.027 45.116 45.100 -0.019 0.000 0.637 224 G HN 0.504 nan 8.290 nan 0.000 0.505 225 N N 1.088 119.765 118.700 -0.038 0.000 3.083 225 N HA 0.453 5.194 4.740 0.002 0.000 0.260 225 N C 0.140 175.628 175.510 -0.037 0.000 1.163 225 N CA -0.704 52.308 53.050 -0.063 0.000 1.060 225 N CB -0.031 38.413 38.487 -0.071 0.000 1.345 225 N HN 0.107 nan 8.380 nan 0.000 0.515 226 L N 2.287 123.517 121.223 0.012 0.000 2.485 226 L HA 0.164 4.505 4.340 0.002 0.000 0.275 226 L C 0.643 177.656 176.870 0.239 0.000 1.207 226 L CA 0.815 55.747 54.840 0.153 0.000 0.855 226 L CB 0.411 42.659 42.059 0.315 0.000 1.114 226 L HN 0.373 nan 8.230 nan 0.000 0.485 227 R N 1.323 121.968 120.500 0.241 0.000 2.502 227 R HA 0.388 4.729 4.340 0.002 0.000 0.300 227 R C -0.625 175.856 176.300 0.301 0.000 0.984 227 R CA -0.640 55.622 56.100 0.269 0.000 0.882 227 R CB 1.676 32.014 30.300 0.062 0.000 1.180 227 R HN 0.599 nan 8.270 nan 0.000 0.444 228 S N 1.657 117.536 115.700 0.298 0.000 2.552 228 S HA 0.286 4.757 4.470 0.002 0.000 0.289 228 S C -0.135 174.544 174.600 0.130 0.000 1.304 228 S CA -0.004 58.269 58.200 0.123 0.000 1.063 228 S CB 0.893 64.128 63.200 0.059 0.000 0.848 228 S HN 0.681 nan 8.310 nan 0.000 0.499 229 A N 3.015 125.872 122.820 0.063 0.000 2.572 229 A HA 0.836 5.157 4.320 0.002 0.000 0.295 229 A C -1.079 176.555 177.584 0.083 0.000 1.072 229 A CA -0.657 51.370 52.037 -0.016 0.000 0.691 229 A CB 1.271 20.177 19.000 -0.157 0.000 1.291 229 A HN 0.794 nan 8.150 nan 0.000 0.404 230 I N 0.649 121.270 120.570 0.085 0.000 2.722 230 I HA 0.609 4.780 4.170 0.002 0.000 0.295 230 I C -1.081 175.172 176.117 0.226 0.000 1.161 230 I CA -0.166 61.293 61.300 0.266 0.000 1.032 230 I CB 2.438 40.556 38.000 0.196 0.000 1.244 230 I HN 0.628 nan 8.210 nan 0.000 0.421 231 T N 6.168 120.882 114.554 0.267 0.000 2.807 231 T HA 0.478 4.829 4.350 0.002 0.000 0.279 231 T C -0.752 173.781 174.700 -0.278 0.000 0.993 231 T CA -0.399 61.694 62.100 -0.011 0.000 0.970 231 T CB 1.692 70.527 68.868 -0.054 0.000 0.950 231 T HN 0.259 nan 8.240 nan 0.000 0.441 232 V N 4.809 124.466 119.914 -0.427 0.000 2.334 232 V HA 0.462 4.583 4.120 0.002 0.000 0.281 232 V C -0.487 175.307 176.094 -0.500 0.000 1.016 232 V CA -0.837 61.230 62.300 -0.387 0.000 0.832 232 V CB -0.009 31.559 31.823 -0.425 0.000 0.999 232 V HN 0.725 nan 8.190 nan 0.000 0.439 233 F N 5.247 125.122 119.950 -0.126 0.000 2.362 233 F HA 0.504 5.032 4.527 0.002 0.000 0.311 233 F C -1.807 173.900 175.800 -0.155 0.000 1.161 233 F CA -2.377 55.476 58.000 -0.244 0.000 1.085 233 F CB 0.185 39.039 39.000 -0.244 0.000 1.311 233 F HN 0.279 nan 8.300 nan 0.000 0.524 234 P HA 0.026 nan 4.420 nan 0.000 0.268 234 P C -1.027 176.297 177.300 0.040 0.000 1.205 234 P CA -0.291 62.732 63.100 -0.128 0.000 0.771 234 P CB 0.250 31.704 31.700 -0.409 0.000 0.858 235 Q N 3.504 123.292 119.800 -0.021 0.000 2.474 235 Q HA 0.096 4.437 4.340 0.002 0.000 0.256 235 Q C -0.168 175.752 176.000 -0.134 0.000 1.048 235 Q CA -0.232 55.344 55.803 -0.379 0.000 0.922 235 Q CB 0.442 28.716 28.738 -0.773 0.000 1.288 235 Q HN 0.344 nan 8.270 nan 0.000 0.484 236 R N 0.182 120.573 120.500 -0.182 0.000 2.623 236 R HA 0.355 4.696 4.340 0.002 0.000 0.271 236 R C -0.617 175.631 176.300 -0.086 0.000 1.043 236 R CA 0.414 56.468 56.100 -0.077 0.000 1.083 236 R CB 0.350 30.592 30.300 -0.096 0.000 0.974 236 R HN 0.726 nan 8.270 nan 0.000 0.436 237 A N 3.786 126.593 122.820 -0.021 0.000 2.393 237 A HA 0.431 4.752 4.320 0.002 0.000 0.306 237 A C -1.721 175.858 177.584 -0.009 0.000 1.050 237 A CA -1.475 50.554 52.037 -0.014 0.000 0.724 237 A CB 1.524 20.544 19.000 0.033 0.000 1.248 237 A HN 0.482 nan 8.150 nan 0.000 0.424 238 P HA -0.157 nan 4.420 nan 0.000 0.216 238 P C 1.532 178.832 177.300 0.001 0.000 1.150 238 P CA 2.016 65.111 63.100 -0.008 0.000 0.843 238 P CB 0.025 31.722 31.700 -0.005 0.000 0.787 239 G N 0.047 108.853 108.800 0.009 0.000 2.448 239 G HA2 -0.137 3.824 3.960 0.002 0.000 0.219 239 G HA3 -0.137 3.824 3.960 0.002 0.000 0.219 239 G C 0.868 175.772 174.900 0.007 0.000 1.127 239 G CA 0.479 45.585 45.100 0.011 0.000 0.766 239 G HN 0.473 nan 8.290 nan 0.000 0.552 240 R N -2.478 118.025 120.500 0.005 0.000 2.752 240 R HA 0.610 4.951 4.340 0.002 0.000 0.271 240 R C 0.185 176.480 176.300 -0.010 0.000 1.026 240 R CA -0.412 55.686 56.100 -0.003 0.000 0.901 240 R CB 0.141 30.439 30.300 -0.005 0.000 1.243 240 R HN 0.040 nan 8.270 nan 0.000 0.463 241 G N 0.065 108.851 108.800 -0.024 0.000 2.699 241 G HA2 0.208 4.169 3.960 0.002 0.000 0.246 241 G HA3 0.208 4.169 3.960 0.002 0.000 0.246 241 G C -0.864 174.012 174.900 -0.040 0.000 1.219 241 G CA -0.377 44.707 45.100 -0.027 0.000 0.866 241 G HN 0.563 nan 8.290 nan 0.000 0.572 242 D N -0.469 119.923 120.400 -0.013 0.000 2.264 242 D HA 0.287 4.928 4.640 0.002 0.000 0.249 242 D C -0.019 176.284 176.300 0.005 0.000 1.070 242 D CA -0.024 53.998 54.000 0.037 0.000 0.912 242 D CB 1.058 41.892 40.800 0.058 0.000 1.193 242 D HN 0.105 nan 8.370 nan 0.000 0.427 243 F N 1.797 121.768 119.950 0.036 0.000 2.538 243 F HA 0.178 4.706 4.527 0.002 0.000 0.371 243 F C 1.260 177.081 175.800 0.036 0.000 1.087 243 F CA 0.368 58.379 58.000 0.019 0.000 1.250 243 F CB 0.452 39.460 39.000 0.013 0.000 1.110 243 F HN -0.164 nan 8.300 nan 0.000 0.570 244 R N 3.576 124.192 120.500 0.194 0.000 2.626 244 R HA 0.493 4.834 4.340 0.002 0.000 0.274 244 R C -1.290 175.132 176.300 0.203 0.000 1.031 244 R CA -0.961 55.257 56.100 0.197 0.000 0.898 244 R CB 2.109 32.551 30.300 0.236 0.000 1.222 244 R HN 0.589 nan 8.270 nan 0.000 0.455 245 I N 1.806 122.479 120.570 0.170 0.000 2.321 245 I HA 0.181 4.352 4.170 0.002 0.000 0.291 245 I C 0.588 176.884 176.117 0.299 0.000 0.998 245 I CA -0.358 61.045 61.300 0.171 0.000 1.227 245 I CB 1.115 39.159 38.000 0.074 0.000 1.368 245 I HN 0.522 nan 8.210 nan 0.000 0.466 246 W N 3.427 124.748 121.300 0.035 0.000 2.418 246 W HA -0.048 4.613 4.660 0.002 0.000 0.292 246 W C 0.928 177.529 176.519 0.136 0.000 1.213 246 W CA 0.091 57.518 57.345 0.136 0.000 1.283 246 W CB -0.806 28.711 29.460 0.095 0.000 1.119 246 W HN 0.399 nan 8.180 nan 0.000 0.542 247 N N 0.027 118.869 118.700 0.238 0.000 2.479 247 N HA 0.001 4.742 4.740 0.002 0.000 0.257 247 N C 1.345 176.900 175.510 0.075 0.000 1.232 247 N CA 0.872 53.989 53.050 0.112 0.000 0.920 247 N CB 0.759 39.252 38.487 0.010 0.000 1.105 247 N HN -0.083 nan 8.380 nan 0.000 0.444 248 S N 0.908 116.648 115.700 0.066 0.000 2.436 248 S HA -0.023 4.448 4.470 0.002 0.000 0.228 248 S C 0.309 174.889 174.600 -0.033 0.000 1.014 248 S CA 0.612 58.833 58.200 0.035 0.000 0.950 248 S CB 0.059 63.315 63.200 0.093 0.000 0.784 248 S HN 0.649 nan 8.310 nan 0.000 0.504 249 Q N -0.620 119.148 119.800 -0.053 0.000 2.451 249 Q HA 0.518 4.859 4.340 0.002 0.000 0.281 249 Q C 0.325 176.229 176.000 -0.161 0.000 1.099 249 Q CA -0.617 55.112 55.803 -0.122 0.000 0.806 249 Q CB 1.891 30.578 28.738 -0.084 0.000 1.419 249 Q HN 0.105 nan 8.270 nan 0.000 0.427 250 L N 0.060 121.163 121.223 -0.200 0.000 2.083 250 L HA -0.019 4.322 4.340 0.002 0.000 0.209 250 L C 0.417 177.132 176.870 -0.259 0.000 1.083 250 L CA 0.938 55.661 54.840 -0.194 0.000 0.752 250 L CB 0.075 42.013 42.059 -0.200 0.000 0.899 250 L HN 0.291 nan 8.230 nan 0.000 0.433 251 V N 0.748 120.414 119.914 -0.415 0.000 2.444 251 V HA 0.485 4.606 4.120 0.002 0.000 0.294 251 V C -0.266 175.245 176.094 -0.972 0.000 1.022 251 V CA -0.678 61.201 62.300 -0.702 0.000 0.850 251 V CB 1.659 32.926 31.823 -0.926 0.000 0.992 251 V HN 0.182 nan 8.190 nan 0.000 0.426 252 R N 2.822 122.909 120.500 -0.689 0.000 2.626 252 R HA 0.478 4.819 4.340 0.002 0.000 0.274 252 R C -1.856 174.245 176.300 -0.331 0.000 1.031 252 R CA -0.793 55.041 56.100 -0.444 0.000 0.898 252 R CB 2.505 32.698 30.300 -0.178 0.000 1.222 252 R HN 0.574 nan 8.270 nan 0.000 0.455 253 Y N 0.490 120.778 120.300 -0.020 0.000 2.299 253 Y HA 0.418 4.968 4.550 0.002 0.000 0.326 253 Y C 1.002 176.877 175.900 -0.041 0.000 1.164 253 Y CA -0.648 57.459 58.100 0.013 0.000 1.234 253 Y CB 1.012 39.553 38.460 0.134 0.000 1.219 253 Y HN 0.670 nan 8.280 nan 0.000 0.497 254 A N 1.625 124.489 122.820 0.074 0.000 2.425 254 A HA 0.548 4.869 4.320 0.002 0.000 0.242 254 A C 0.597 177.979 177.584 -0.336 0.000 1.077 254 A CA 0.271 52.200 52.037 -0.180 0.000 0.781 254 A CB -0.243 18.600 19.000 -0.262 0.000 1.020 254 A HN 0.940 nan 8.150 nan 0.000 0.494 255 G N 0.550 109.128 108.800 -0.371 0.000 2.605 255 G HA2 0.538 4.499 3.960 0.002 0.000 0.304 255 G HA3 0.538 4.499 3.960 0.002 0.000 0.304 255 G C -1.163 173.549 174.900 -0.314 0.000 1.333 255 G CA -0.280 44.624 45.100 -0.325 0.000 0.973 255 G HN 0.503 nan 8.290 nan 0.000 0.507 256 Y N 1.564 121.879 120.300 0.025 0.000 2.404 256 Y HA 0.404 4.955 4.550 0.002 0.000 0.344 256 Y C 1.128 177.030 175.900 0.003 0.000 0.970 256 Y CA -1.025 57.089 58.100 0.024 0.000 1.180 256 Y CB 1.036 39.505 38.460 0.015 0.000 1.138 256 Y HN 0.405 nan 8.280 nan 0.000 0.510 257 R N 3.377 123.958 120.500 0.136 0.000 2.484 257 R HA 0.067 4.408 4.340 0.002 0.000 0.293 257 R C -0.203 176.144 176.300 0.079 0.000 1.023 257 R CA -0.115 56.033 56.100 0.080 0.000 1.037 257 R CB 0.408 30.746 30.300 0.063 0.000 0.951 257 R HN 0.652 nan 8.270 nan 0.000 0.418 258 Q N 2.029 121.862 119.800 0.054 0.000 2.193 258 Q HA -0.010 4.331 4.340 0.002 0.000 0.246 258 Q C 0.681 176.693 176.000 0.021 0.000 0.959 258 Q CA -0.343 55.481 55.803 0.035 0.000 0.904 258 Q CB 1.314 30.069 28.738 0.028 0.000 1.238 258 Q HN 0.592 nan 8.270 nan 0.000 0.469 259 Q N 1.451 121.257 119.800 0.009 0.000 2.118 259 Q HA -0.231 4.110 4.340 0.002 0.000 0.211 259 Q C 0.616 176.620 176.000 0.007 0.000 0.998 259 Q CA 2.607 58.412 55.803 0.004 0.000 0.872 259 Q CB 0.029 28.765 28.738 -0.003 0.000 0.925 259 Q HN 0.683 nan 8.270 nan 0.000 0.414 260 D N -2.057 118.348 120.400 0.007 0.000 2.324 260 D HA 0.071 4.712 4.640 0.002 0.000 0.235 260 D C 1.053 177.360 176.300 0.011 0.000 1.095 260 D CA 0.753 54.758 54.000 0.007 0.000 0.871 260 D CB -0.025 40.778 40.800 0.005 0.000 0.906 260 D HN 0.576 nan 8.370 nan 0.000 0.522 261 G N 1.249 110.058 108.800 0.015 0.000 2.212 261 G HA2 -0.356 3.605 3.960 0.002 0.000 0.266 261 G HA3 -0.356 3.605 3.960 0.002 0.000 0.266 261 G C 0.597 175.508 174.900 0.018 0.000 0.978 261 G CA 0.691 45.801 45.100 0.018 0.000 0.632 261 G HN 0.684 nan 8.290 nan 0.000 0.537 262 S N -1.041 114.668 115.700 0.016 0.000 2.608 262 S HA 0.641 5.112 4.470 0.002 0.000 0.261 262 S C 0.116 174.724 174.600 0.014 0.000 1.314 262 S CA 0.027 58.235 58.200 0.013 0.000 0.992 262 S CB 2.223 65.430 63.200 0.010 0.000 0.935 262 S HN 1.076 nan 8.310 nan 0.000 0.564 263 V N 1.588 121.501 119.914 -0.002 0.000 2.409 263 V HA 0.479 4.600 4.120 0.002 0.000 0.291 263 V C 0.265 176.341 176.094 -0.030 0.000 1.020 263 V CA -0.791 61.501 62.300 -0.013 0.000 0.848 263 V CB 1.238 33.034 31.823 -0.044 0.000 0.990 263 V HN 0.927 nan 8.190 nan 0.000 0.430 264 R N 3.202 123.714 120.500 0.020 0.000 2.340 264 R HA 0.611 4.952 4.340 0.002 0.000 0.300 264 R C 0.826 177.096 176.300 -0.050 0.000 1.069 264 R CA 1.157 57.272 56.100 0.026 0.000 0.984 264 R CB 0.716 31.098 30.300 0.137 0.000 1.003 264 R HN 1.153 nan 8.270 nan 0.000 0.459 265 G N 2.990 111.689 108.800 -0.168 0.000 2.481 265 G HA2 -0.264 3.697 3.960 0.002 0.000 0.230 265 G HA3 -0.264 3.697 3.960 0.002 0.000 0.230 265 G C -1.218 173.324 174.900 -0.597 0.000 1.210 265 G CA 0.043 44.970 45.100 -0.288 0.000 0.936 265 G HN 0.657 nan 8.290 nan 0.000 0.583 266 D N 1.646 121.802 120.400 -0.407 0.000 2.412 266 D HA 0.594 5.234 4.640 0.002 0.000 0.224 266 D C -1.022 175.158 176.300 -0.199 0.000 1.093 266 D CA -2.041 51.709 54.000 -0.416 0.000 0.850 266 D CB 1.512 42.368 40.800 0.094 0.000 1.046 266 D HN -0.011 nan 8.370 nan 0.000 0.507 267 P HA -0.111 nan 4.420 nan 0.000 0.218 267 P C 0.951 178.253 177.300 0.003 0.000 1.146 267 P CA 0.961 64.016 63.100 -0.076 0.000 0.813 267 P CB 0.223 31.890 31.700 -0.055 0.000 0.778 268 A N -0.660 122.178 122.820 0.030 0.000 2.125 268 A HA -0.125 4.196 4.320 0.002 0.000 0.219 268 A C 1.510 179.149 177.584 0.091 0.000 1.156 268 A CA 1.347 53.439 52.037 0.092 0.000 0.671 268 A CB -0.814 18.263 19.000 0.129 0.000 0.794 268 A HN 0.171 nan 8.150 nan 0.000 0.459 269 N N -0.768 117.963 118.700 0.052 0.000 2.291 269 N HA 0.157 4.898 4.740 0.002 0.000 0.244 269 N C 0.968 176.477 175.510 -0.001 0.000 1.216 269 N CA 0.092 53.164 53.050 0.038 0.000 0.879 269 N CB 0.776 39.281 38.487 0.030 0.000 1.167 269 N HN 0.157 nan 8.380 nan 0.000 0.515 270 V N 1.099 121.017 119.914 0.007 0.000 2.255 270 V HA -0.233 3.888 4.120 0.002 0.000 0.247 270 V C 2.444 178.546 176.094 0.014 0.000 1.051 270 V CA 1.850 64.152 62.300 0.003 0.000 1.018 270 V CB -0.196 31.640 31.823 0.022 0.000 0.641 270 V HN 0.387 nan 8.190 nan 0.000 0.445 271 E N -0.469 119.750 120.200 0.031 0.000 2.031 271 E HA -0.257 4.094 4.350 0.002 0.000 0.193 271 E C 2.175 178.718 176.600 -0.095 0.000 0.994 271 E CA 1.734 58.136 56.400 0.004 0.000 0.800 271 E CB -0.170 29.585 29.700 0.092 0.000 0.752 271 E HN 0.493 nan 8.360 nan 0.000 0.447 272 I N 0.903 121.425 120.570 -0.080 0.000 2.286 272 I HA -0.231 3.940 4.170 0.002 0.000 0.248 272 I C 2.058 178.125 176.117 -0.083 0.000 1.115 272 I CA 1.552 62.774 61.300 -0.130 0.000 1.392 272 I CB -0.341 37.633 38.000 -0.045 0.000 1.065 272 I HN 0.078 nan 8.210 nan 0.000 0.418 273 T N 0.078 114.610 114.554 -0.037 0.000 2.708 273 T HA -0.194 4.157 4.350 0.002 0.000 0.266 273 T C 1.781 176.553 174.700 0.122 0.000 1.037 273 T CA 1.849 63.971 62.100 0.036 0.000 1.146 273 T CB -0.295 68.582 68.868 0.016 0.000 0.865 273 T HN 0.445 nan 8.240 nan 0.000 0.435 274 E N 0.516 120.757 120.200 0.068 0.000 2.153 274 E HA -0.025 4.326 4.350 0.002 0.000 0.194 274 E C 2.153 178.786 176.600 0.054 0.000 0.988 274 E CA 0.679 57.123 56.400 0.073 0.000 0.811 274 E CB -0.232 29.491 29.700 0.037 0.000 0.746 274 E HN 0.401 nan 8.360 nan 0.000 0.466 275 L N -0.015 121.205 121.223 -0.005 0.000 2.093 275 L HA -0.210 4.131 4.340 0.002 0.000 0.208 275 L C 2.459 179.414 176.870 0.141 0.000 1.085 275 L CA 0.641 55.501 54.840 0.033 0.000 0.755 275 L CB -0.279 41.708 42.059 -0.120 0.000 0.904 275 L HN 0.337 nan 8.230 nan 0.000 0.435 276 C N -0.024 119.320 119.300 0.072 0.000 2.432 276 C HA -0.155 4.306 4.460 0.002 0.000 0.277 276 C C 2.708 177.852 174.990 0.257 0.000 1.249 276 C CA 0.511 59.582 59.018 0.089 0.000 1.725 276 C CB -0.620 27.084 27.740 -0.060 0.000 2.028 276 C HN 0.420 nan 8.230 nan 0.000 0.477 277 I N 0.486 121.239 120.570 0.304 0.000 2.179 277 I HA -0.279 3.892 4.170 0.002 0.000 0.242 277 I C 2.803 178.983 176.117 0.104 0.000 1.088 277 I CA 1.717 63.159 61.300 0.237 0.000 1.357 277 I CB -0.773 37.336 38.000 0.181 0.000 1.051 277 I HN 0.471 nan 8.210 nan 0.000 0.409 278 Q N 0.757 120.593 119.800 0.060 0.000 2.135 278 Q HA -0.254 4.087 4.340 0.002 0.000 0.204 278 Q C 1.364 177.263 176.000 -0.169 0.000 0.981 278 Q CA 1.785 57.552 55.803 -0.059 0.000 0.856 278 Q CB -0.087 28.601 28.738 -0.082 0.000 0.902 278 Q HN 0.606 nan 8.270 nan 0.000 0.425 279 H N -1.634 117.414 119.070 -0.037 0.000 2.555 279 H HA 0.237 4.794 4.556 0.002 0.000 0.283 279 H C 0.728 176.021 175.328 -0.058 0.000 1.037 279 H CA 0.710 56.709 56.048 -0.082 0.000 1.169 279 H CB 0.600 30.264 29.762 -0.164 0.000 1.375 279 H HN 0.530 nan 8.280 nan 0.000 0.582 280 G N -0.544 108.289 108.800 0.056 0.000 2.184 280 G HA2 -0.255 3.706 3.960 0.002 0.000 0.206 280 G HA3 -0.255 3.706 3.960 0.002 0.000 0.206 280 G C -0.034 174.927 174.900 0.102 0.000 0.995 280 G CA -0.253 44.869 45.100 0.038 0.000 0.651 280 G HN 0.371 nan 8.290 nan 0.000 0.511 281 W N 3.242 124.517 121.300 -0.042 0.000 2.251 281 W HA 0.580 5.241 4.660 0.001 0.000 0.327 281 W C 0.452 176.962 176.519 -0.016 0.000 1.361 281 W CA 0.553 57.879 57.345 -0.032 0.000 1.234 281 W CB 0.497 29.948 29.460 -0.015 0.000 1.212 281 W HN 0.076 nan 8.180 nan 0.000 0.557 282 T N 9.943 124.212 114.554 -0.475 0.000 2.737 282 T HA 0.178 4.529 4.350 0.002 0.000 0.296 282 T C -2.130 171.774 174.700 -1.327 0.000 0.922 282 T CA -0.853 60.873 62.100 -0.623 0.000 1.079 282 T CB 0.416 69.073 68.868 -0.351 0.000 0.892 282 T HN 0.224 nan 8.240 nan 0.000 0.514 283 P HA 0.339 nan 4.420 nan 0.000 0.282 283 P C 0.507 177.366 177.300 -0.734 0.000 1.249 283 P CA -0.381 61.895 63.100 -1.373 0.000 0.806 283 P CB 0.906 32.231 31.700 -0.625 0.000 0.984 284 G N 1.775 110.330 108.800 -0.409 0.000 2.516 284 G HA2 0.209 4.170 3.960 0.002 0.000 0.276 284 G HA3 0.209 4.170 3.960 0.002 0.000 0.276 284 G C 0.297 174.958 174.900 -0.400 0.000 1.390 284 G CA -0.454 44.552 45.100 -0.158 0.000 1.050 284 G HN 0.682 nan 8.290 nan 0.000 0.519 285 N N -1.750 116.817 118.700 -0.222 0.000 2.232 285 N HA 0.234 4.975 4.740 0.002 0.000 0.240 285 N C 0.472 175.985 175.510 0.005 0.000 1.307 285 N CA 0.180 53.035 53.050 -0.326 0.000 0.859 285 N CB 0.406 38.738 38.487 -0.259 0.000 1.260 285 N HN 0.663 nan 8.380 nan 0.000 0.501 286 G N 0.078 108.989 108.800 0.185 0.000 2.537 286 G HA2 0.320 4.281 3.960 0.002 0.000 0.297 286 G HA3 0.320 4.281 3.960 0.002 0.000 0.297 286 G C 0.398 175.388 174.900 0.148 0.000 1.310 286 G CA -0.747 44.451 45.100 0.163 0.000 1.027 286 G HN 0.139 nan 8.290 nan 0.000 0.505 287 R N -1.387 119.096 120.500 -0.029 0.000 2.280 287 R HA 0.154 4.495 4.340 0.002 0.000 0.195 287 R C -0.186 175.667 176.300 -0.745 0.000 0.935 287 R CA 0.523 56.407 56.100 -0.360 0.000 1.033 287 R CB 0.149 30.128 30.300 -0.536 0.000 0.964 287 R HN 0.379 nan 8.270 nan 0.000 0.489 288 F N 0.463 120.354 119.950 -0.097 0.000 2.619 288 F HA 0.242 4.770 4.527 0.002 0.000 0.382 288 F C -0.784 174.901 175.800 -0.190 0.000 1.466 288 F CA -1.177 56.490 58.000 -0.555 0.000 1.137 288 F CB 0.623 39.201 39.000 -0.703 0.000 1.205 288 F HN -0.282 nan 8.300 nan 0.000 0.525 289 D N 1.648 122.170 120.400 0.204 0.000 2.316 289 D HA 0.220 4.861 4.640 0.002 0.000 0.245 289 D C 0.200 176.733 176.300 0.388 0.000 1.171 289 D CA 0.123 54.328 54.000 0.342 0.000 0.856 289 D CB 2.245 43.324 40.800 0.465 0.000 1.090 289 D HN -0.084 nan 8.370 nan 0.000 0.476 290 V N 3.794 123.913 119.914 0.342 0.000 2.521 290 V HA 0.021 4.142 4.120 0.002 0.000 0.286 290 V C 1.032 177.124 176.094 -0.004 0.000 1.034 290 V CA -0.374 62.033 62.300 0.177 0.000 1.045 290 V CB 0.399 32.285 31.823 0.105 0.000 0.974 290 V HN 0.360 nan 8.190 nan 0.000 0.480 291 L N 8.236 129.361 121.223 -0.162 0.000 2.439 291 L HA 0.306 4.647 4.340 0.002 0.000 0.269 291 L C -1.626 174.983 176.870 -0.436 0.000 1.179 291 L CA -1.324 53.263 54.840 -0.423 0.000 0.828 291 L CB 1.023 42.877 42.059 -0.341 0.000 1.106 291 L HN 0.495 nan 8.230 nan 0.000 0.467 292 P HA 0.168 nan 4.420 nan 0.000 0.274 292 P C -1.085 176.039 177.300 -0.293 0.000 1.246 292 P CA -0.420 62.407 63.100 -0.455 0.000 0.795 292 P CB 0.814 32.121 31.700 -0.655 0.000 1.006 293 L N 1.373 122.511 121.223 -0.142 0.000 2.292 293 L HA 0.351 4.692 4.340 0.002 0.000 0.284 293 L C 0.528 177.351 176.870 -0.078 0.000 1.065 293 L CA -0.679 54.123 54.840 -0.064 0.000 0.806 293 L CB 0.387 42.477 42.059 0.051 0.000 1.175 293 L HN 0.213 nan 8.230 nan 0.000 0.431 294 L N 5.272 126.426 121.223 -0.115 0.000 2.264 294 L HA 0.439 4.780 4.340 0.002 0.000 0.287 294 L C -0.535 176.225 176.870 -0.184 0.000 1.039 294 L CA -0.089 54.601 54.840 -0.250 0.000 0.829 294 L CB 0.733 42.536 42.059 -0.426 0.000 1.211 294 L HN 0.448 nan 8.230 nan 0.000 0.427 295 L N 4.113 125.277 121.223 -0.099 0.000 2.317 295 L HA 0.538 4.879 4.340 0.002 0.000 0.281 295 L C -0.294 176.510 176.870 -0.110 0.000 1.024 295 L CA -0.454 54.360 54.840 -0.043 0.000 0.810 295 L CB 1.799 43.872 42.059 0.022 0.000 1.240 295 L HN 0.553 nan 8.230 nan 0.000 0.427 296 Q N 2.566 122.327 119.800 -0.064 0.000 2.309 296 Q HA 0.678 5.019 4.340 0.002 0.000 0.270 296 Q C -1.233 174.715 176.000 -0.087 0.000 1.023 296 Q CA -0.580 55.180 55.803 -0.071 0.000 0.758 296 Q CB 2.167 30.926 28.738 0.035 0.000 1.247 296 Q HN 0.786 nan 8.270 nan 0.000 0.455 297 A N 4.891 127.605 122.820 -0.176 0.000 2.286 297 A HA 0.643 4.964 4.320 0.002 0.000 0.286 297 A C -2.407 174.914 177.584 -0.438 0.000 1.097 297 A CA -1.616 50.141 52.037 -0.466 0.000 0.821 297 A CB 0.140 18.977 19.000 -0.271 0.000 1.076 297 A HN 0.640 nan 8.150 nan 0.000 0.490 298 P HA 0.029 nan 4.420 nan 0.000 0.260 298 P C -0.597 176.601 177.300 -0.170 0.000 1.172 298 P CA 0.924 63.816 63.100 -0.347 0.000 0.760 298 P CB 0.129 31.621 31.700 -0.346 0.000 0.773 299 D N 0.047 120.394 120.400 -0.088 0.000 2.983 299 D HA -0.167 4.474 4.640 0.002 0.000 0.225 299 D C -0.006 176.276 176.300 -0.030 0.000 1.174 299 D CA 1.299 55.277 54.000 -0.036 0.000 0.831 299 D CB -0.578 40.203 40.800 -0.032 0.000 1.104 299 D HN 0.452 nan 8.370 nan 0.000 0.421 300 E N -0.541 119.632 120.200 -0.046 0.000 2.244 300 E HA 0.671 5.022 4.350 0.002 0.000 0.266 300 E C 0.170 176.752 176.600 -0.031 0.000 0.914 300 E CA -0.746 55.629 56.400 -0.041 0.000 0.794 300 E CB 1.523 31.184 29.700 -0.065 0.000 1.210 300 E HN 0.142 nan 8.360 nan 0.000 0.414 301 A N 3.264 126.065 122.820 -0.032 0.000 2.531 301 A HA 0.265 4.586 4.320 0.002 0.000 0.236 301 A C -1.940 175.528 177.584 -0.193 0.000 1.062 301 A CA -0.677 51.324 52.037 -0.060 0.000 0.760 301 A CB -0.647 18.341 19.000 -0.019 0.000 0.995 301 A HN 0.274 nan 8.150 nan 0.000 0.501 302 P HA 0.215 nan 4.420 nan 0.000 0.272 302 P C -0.528 176.488 177.300 -0.473 0.000 1.230 302 P CA 0.025 62.757 63.100 -0.614 0.000 0.788 302 P CB 0.697 31.562 31.700 -1.391 0.000 0.949 303 E N 0.290 120.279 120.200 -0.352 0.000 2.227 303 E HA 0.435 4.786 4.350 0.002 0.000 0.268 303 E C -0.865 175.433 176.600 -0.503 0.000 0.907 303 E CA -1.066 55.100 56.400 -0.389 0.000 0.786 303 E CB 1.655 31.167 29.700 -0.315 0.000 1.191 303 E HN 0.256 nan 8.360 nan 0.000 0.411 304 L N 3.097 123.934 121.223 -0.644 0.000 2.292 304 L HA 0.447 4.788 4.340 0.002 0.000 0.284 304 L C -1.583 174.749 176.870 -0.896 0.000 1.065 304 L CA 0.125 54.639 54.840 -0.543 0.000 0.806 304 L CB 0.194 42.058 42.059 -0.325 0.000 1.175 304 L HN 0.401 nan 8.230 nan 0.000 0.431 305 F N 4.104 123.823 119.950 -0.384 0.000 2.557 305 F HA 0.454 4.982 4.527 0.002 0.000 0.316 305 F C -0.337 175.221 175.800 -0.404 0.000 1.141 305 F CA -0.967 56.675 58.000 -0.597 0.000 0.922 305 F CB 1.763 40.023 39.000 -1.234 0.000 1.194 305 F HN 0.013 nan 8.300 nan 0.000 0.443 306 V N 4.657 124.501 119.914 -0.116 0.000 2.461 306 V HA 0.229 4.350 4.120 0.002 0.000 0.275 306 V C 0.276 176.465 176.094 0.157 0.000 1.047 306 V CA -0.670 61.634 62.300 0.006 0.000 0.955 306 V CB 1.101 32.964 31.823 0.067 0.000 0.988 306 V HN 0.543 nan 8.190 nan 0.000 0.471 307 L N 7.524 128.848 121.223 0.169 0.000 2.410 307 L HA 0.266 4.607 4.340 0.002 0.000 0.273 307 L C -2.050 174.917 176.870 0.162 0.000 1.152 307 L CA -1.467 53.507 54.840 0.223 0.000 0.855 307 L CB 0.394 42.519 42.059 0.109 0.000 1.129 307 L HN 0.458 nan 8.230 nan 0.000 0.463 308 P HA 0.103 nan 4.420 nan 0.000 0.266 308 P C -2.106 175.240 177.300 0.077 0.000 1.215 308 P CA -1.154 62.012 63.100 0.111 0.000 0.763 308 P CB 0.367 32.121 31.700 0.090 0.000 0.806 309 P HA -0.223 nan 4.420 nan 0.000 0.217 309 P C 1.393 178.724 177.300 0.051 0.000 1.148 309 P CA 1.312 64.453 63.100 0.069 0.000 0.828 309 P CB -0.176 31.568 31.700 0.074 0.000 0.783 310 E N -0.067 120.158 120.200 0.043 0.000 2.333 310 E HA -0.152 4.199 4.350 0.002 0.000 0.198 310 E C 1.691 178.304 176.600 0.022 0.000 1.007 310 E CA 1.016 57.433 56.400 0.029 0.000 0.845 310 E CB -1.060 28.654 29.700 0.024 0.000 0.766 310 E HN 0.327 nan 8.360 nan 0.000 0.507 311 L N 0.871 122.108 121.223 0.023 0.000 2.375 311 L HA 0.099 4.440 4.340 0.002 0.000 0.215 311 L C 0.648 177.529 176.870 0.018 0.000 1.108 311 L CA 0.085 54.932 54.840 0.012 0.000 0.830 311 L CB 0.588 42.646 42.059 -0.003 0.000 0.959 311 L HN -0.090 nan 8.230 nan 0.000 0.457 312 V N 2.055 121.984 119.914 0.025 0.000 2.304 312 V HA 0.134 4.255 4.120 0.002 0.000 0.262 312 V C 0.037 176.159 176.094 0.046 0.000 1.061 312 V CA -0.517 61.798 62.300 0.026 0.000 0.872 312 V CB 1.193 33.023 31.823 0.012 0.000 1.077 312 V HN 0.038 nan 8.190 nan 0.000 0.480 313 L N 5.774 127.029 121.223 0.053 0.000 2.367 313 L HA 0.443 4.784 4.340 0.002 0.000 0.275 313 L C 0.172 177.080 176.870 0.063 0.000 1.129 313 L CA 0.785 55.650 54.840 0.041 0.000 0.839 313 L CB 0.497 42.573 42.059 0.028 0.000 1.133 313 L HN 0.651 nan 8.230 nan 0.000 0.453 314 E N 3.157 123.372 120.200 0.025 0.000 2.312 314 E HA 0.563 4.914 4.350 0.002 0.000 0.267 314 E C -1.501 175.048 176.600 -0.086 0.000 0.894 314 E CA -0.983 55.433 56.400 0.027 0.000 0.773 314 E CB 2.499 32.242 29.700 0.072 0.000 1.241 314 E HN 0.354 nan 8.360 nan 0.000 0.432 315 V N 3.131 122.968 119.914 -0.129 0.000 2.376 315 V HA 0.281 4.402 4.120 0.002 0.000 0.287 315 V C -2.405 173.640 176.094 -0.082 0.000 1.015 315 V CA -2.038 60.125 62.300 -0.229 0.000 0.834 315 V CB 1.162 32.587 31.823 -0.664 0.000 1.001 315 V HN 0.527 nan 8.190 nan 0.000 0.428 316 P HA 0.188 nan 4.420 nan 0.000 0.268 316 P C -0.635 176.686 177.300 0.034 0.000 1.204 316 P CA 0.102 63.184 63.100 -0.030 0.000 0.768 316 P CB 0.492 32.179 31.700 -0.022 0.000 0.842 317 L N 3.720 125.000 121.223 0.095 0.000 2.264 317 L HA 0.450 4.791 4.340 0.002 0.000 0.289 317 L C 0.981 178.031 176.870 0.301 0.000 1.044 317 L CA -0.310 54.658 54.840 0.213 0.000 0.807 317 L CB 0.708 42.963 42.059 0.326 0.000 1.192 317 L HN 0.485 nan 8.230 nan 0.000 0.425 318 E N 1.882 122.215 120.200 0.222 0.000 2.410 318 E HA 0.465 4.816 4.350 0.002 0.000 0.269 318 E C -1.223 175.382 176.600 0.008 0.000 0.937 318 E CA -0.945 55.582 56.400 0.212 0.000 0.793 318 E CB 2.252 32.052 29.700 0.166 0.000 1.314 318 E HN 0.441 nan 8.360 nan 0.000 0.447 319 H N 0.858 119.786 119.070 -0.238 0.000 2.469 319 H HA 0.229 4.786 4.556 0.002 0.000 0.342 319 H C -1.804 173.192 175.328 -0.554 0.000 1.115 319 H CA -2.377 53.367 56.048 -0.507 0.000 1.204 319 H CB 2.075 31.452 29.762 -0.642 0.000 1.492 319 H HN 0.429 nan 8.280 nan 0.000 0.499 320 P HA -0.130 nan 4.420 nan 0.000 0.218 320 P C 0.932 178.024 177.300 -0.347 0.000 1.148 320 P CA 1.768 64.300 63.100 -0.946 0.000 0.822 320 P CB 0.444 31.616 31.700 -0.880 0.000 0.784 321 T N -4.676 109.830 114.554 -0.080 0.000 3.010 321 T HA 0.197 4.548 4.350 0.002 0.000 0.252 321 T C 0.848 175.506 174.700 -0.071 0.000 0.963 321 T CA -0.239 61.848 62.100 -0.022 0.000 0.952 321 T CB -0.582 68.285 68.868 -0.001 0.000 1.182 321 T HN -0.067 nan 8.240 nan 0.000 0.495 322 L N 2.788 123.932 121.223 -0.131 0.000 2.385 322 L HA 0.396 4.737 4.340 0.002 0.000 0.285 322 L C 1.595 178.082 176.870 -0.640 0.000 1.125 322 L CA -0.199 54.239 54.840 -0.670 0.000 0.890 322 L CB 0.637 41.891 42.059 -1.342 0.000 1.251 322 L HN 0.276 nan 8.230 nan 0.000 0.445 323 E N 4.019 123.979 120.200 -0.401 0.000 2.204 323 E HA -0.167 4.184 4.350 0.002 0.000 0.194 323 E C 1.571 178.121 176.600 -0.083 0.000 0.989 323 E CA 1.317 57.620 56.400 -0.163 0.000 0.824 323 E CB 0.130 29.811 29.700 -0.032 0.000 0.756 323 E HN 0.814 nan 8.360 nan 0.000 0.477 324 W N -0.561 120.789 121.300 0.083 0.000 2.467 324 W HA -0.112 4.549 4.660 0.002 0.000 0.275 324 W C 1.574 178.155 176.519 0.105 0.000 1.239 324 W CA -0.221 57.166 57.345 0.071 0.000 1.266 324 W CB -1.073 28.407 29.460 0.034 0.000 1.112 324 W HN -0.025 nan 8.180 nan 0.000 0.576 325 F N 3.171 123.005 119.950 -0.193 0.000 2.087 325 F HA -0.226 4.301 4.527 0.001 0.000 0.299 325 F C 2.719 178.578 175.800 0.098 0.000 1.100 325 F CA 3.095 61.083 58.000 -0.019 0.000 1.226 325 F CB -0.747 38.073 39.000 -0.300 0.000 0.983 325 F HN -0.068 nan 8.300 nan 0.000 0.479 326 A N -0.079 122.919 122.820 0.296 0.000 2.032 326 A HA -0.148 4.173 4.320 0.002 0.000 0.221 326 A C 2.281 179.942 177.584 0.128 0.000 1.165 326 A CA 1.772 53.932 52.037 0.205 0.000 0.645 326 A CB -1.453 17.633 19.000 0.144 0.000 0.807 326 A HN 0.496 nan 8.150 nan 0.000 0.453 327 A N -0.573 122.330 122.820 0.139 0.000 2.119 327 A HA 0.207 4.528 4.320 0.002 0.000 0.216 327 A C 1.867 179.492 177.584 0.068 0.000 1.152 327 A CA 0.768 52.870 52.037 0.107 0.000 0.708 327 A CB -0.485 18.594 19.000 0.132 0.000 0.805 327 A HN 0.477 nan 8.150 nan 0.000 0.460 328 L N -0.855 120.379 121.223 0.020 0.000 2.349 328 L HA -0.094 4.247 4.340 0.002 0.000 0.220 328 L C 1.893 178.775 176.870 0.020 0.000 1.130 328 L CA 0.783 55.597 54.840 -0.042 0.000 0.791 328 L CB -0.710 41.203 42.059 -0.244 0.000 0.918 328 L HN 0.590 nan 8.230 nan 0.000 0.444 329 G N -0.169 108.651 108.800 0.033 0.000 2.168 329 G HA2 -0.273 3.688 3.960 0.002 0.000 0.257 329 G HA3 -0.273 3.688 3.960 0.002 0.000 0.257 329 G C 0.067 174.969 174.900 0.003 0.000 0.997 329 G CA -0.169 44.963 45.100 0.052 0.000 0.708 329 G HN 0.108 nan 8.290 nan 0.000 0.520 330 L N 0.488 121.690 121.223 -0.034 0.000 2.439 330 L HA 0.709 5.050 4.340 0.002 0.000 0.269 330 L C 1.097 177.774 176.870 -0.321 0.000 1.179 330 L CA -0.014 54.739 54.840 -0.145 0.000 0.828 330 L CB 0.790 42.853 42.059 0.007 0.000 1.106 330 L HN 0.658 nan 8.230 nan 0.000 0.467 331 R N 1.976 122.068 120.500 -0.682 0.000 2.716 331 R HA 0.511 4.852 4.340 0.002 0.000 0.271 331 R C -1.818 174.458 176.300 -0.039 0.000 1.028 331 R CA -0.920 54.950 56.100 -0.384 0.000 0.883 331 R CB 1.598 31.608 30.300 -0.483 0.000 1.250 331 R HN 0.591 nan 8.270 nan 0.000 0.465 332 W N 1.842 123.117 121.300 -0.042 0.000 3.083 332 W HA 0.379 5.040 4.660 0.002 0.000 0.333 332 W C -1.193 175.426 176.519 0.167 0.000 1.217 332 W CA -1.031 56.377 57.345 0.105 0.000 1.170 332 W CB 2.132 31.565 29.460 -0.045 0.000 1.437 332 W HN 0.686 nan 8.180 nan 0.000 0.557 333 Y N 0.904 121.144 120.300 -0.100 0.000 2.301 333 Y HA 0.560 5.111 4.550 0.002 0.000 0.325 333 Y C 0.799 176.934 175.900 0.391 0.000 1.203 333 Y CA -0.067 58.050 58.100 0.027 0.000 1.255 333 Y CB 0.367 38.698 38.460 -0.216 0.000 1.232 333 Y HN 0.375 nan 8.280 nan 0.000 0.501 334 A N 2.633 125.716 122.820 0.438 0.000 1.969 334 A HA -0.021 4.300 4.320 0.002 0.000 0.218 334 A C 0.630 178.563 177.584 0.582 0.000 1.169 334 A CA 0.785 53.105 52.037 0.472 0.000 0.635 334 A CB -0.373 18.749 19.000 0.204 0.000 0.810 334 A HN 0.671 nan 8.150 nan 0.000 0.445 335 L N 1.774 123.308 121.223 0.518 0.000 2.283 335 L HA 0.427 4.768 4.340 0.002 0.000 0.281 335 L C -2.637 174.393 176.870 0.266 0.000 1.033 335 L CA -2.508 52.524 54.840 0.319 0.000 0.848 335 L CB 1.544 43.722 42.059 0.197 0.000 1.226 335 L HN -0.038 nan 8.230 nan 0.000 0.429 336 P HA 0.353 nan 4.420 nan 0.000 0.291 336 P C -1.361 175.847 177.300 -0.153 0.000 1.340 336 P CA -0.311 62.651 63.100 -0.231 0.000 0.799 336 P CB 1.332 32.493 31.700 -0.898 0.000 0.917 337 A N 4.494 127.232 122.820 -0.136 0.000 2.466 337 A HA 0.417 4.738 4.320 0.002 0.000 0.291 337 A C -0.328 177.028 177.584 -0.379 0.000 1.234 337 A CA -0.658 51.228 52.037 -0.250 0.000 0.752 337 A CB 0.782 19.661 19.000 -0.203 0.000 1.153 337 A HN 0.297 nan 8.150 nan 0.000 0.458 338 V N 2.796 122.301 119.914 -0.682 0.000 2.555 338 V HA 0.282 4.403 4.120 0.002 0.000 0.286 338 V C 1.232 176.919 176.094 -0.679 0.000 1.044 338 V CA 1.165 63.013 62.300 -0.753 0.000 1.026 338 V CB 1.235 32.375 31.823 -1.138 0.000 0.981 338 V HN 1.110 nan 8.190 nan 0.000 0.480 339 S N 1.704 117.198 115.700 -0.342 0.000 2.733 339 S HA 0.063 4.534 4.470 0.002 0.000 0.247 339 S C 0.742 175.292 174.600 -0.082 0.000 1.043 339 S CA 0.093 58.182 58.200 -0.186 0.000 1.066 339 S CB -0.386 62.739 63.200 -0.124 0.000 1.045 339 S HN 0.917 nan 8.310 nan 0.000 0.586 340 N N 0.273 118.907 118.700 -0.111 0.000 2.177 340 N HA 0.317 5.058 4.740 0.002 0.000 0.218 340 N C 0.117 175.548 175.510 -0.131 0.000 1.182 340 N CA -0.516 52.473 53.050 -0.102 0.000 0.882 340 N CB 0.177 38.587 38.487 -0.127 0.000 1.052 340 N HN 0.250 nan 8.380 nan 0.000 0.519 341 M N 1.377 120.962 119.600 -0.026 0.000 2.444 341 M HA 0.338 4.819 4.480 0.002 0.000 0.319 341 M C -0.684 175.726 176.300 0.182 0.000 1.183 341 M CA -0.884 54.462 55.300 0.076 0.000 1.032 341 M CB 2.514 35.264 32.600 0.251 0.000 1.569 341 M HN 0.118 nan 8.290 nan 0.000 0.468 342 L N 2.890 124.216 121.223 0.171 0.000 2.295 342 L HA 0.524 4.865 4.340 0.002 0.000 0.285 342 L C -1.309 175.693 176.870 0.221 0.000 1.035 342 L CA -0.910 54.030 54.840 0.167 0.000 0.806 342 L CB 1.131 43.232 42.059 0.070 0.000 1.214 342 L HN 0.608 nan 8.230 nan 0.000 0.426 343 L N 5.264 126.613 121.223 0.210 0.000 2.264 343 L HA 0.431 4.772 4.340 0.002 0.000 0.289 343 L C -0.419 176.478 176.870 0.045 0.000 1.044 343 L CA 0.266 55.108 54.840 0.003 0.000 0.807 343 L CB 1.068 43.091 42.059 -0.061 0.000 1.192 343 L HN 0.632 nan 8.230 nan 0.000 0.425 344 E N 6.672 126.818 120.200 -0.090 0.000 2.133 344 E HA 0.392 4.743 4.350 0.002 0.000 0.274 344 E C -1.544 174.981 176.600 -0.126 0.000 0.930 344 E CA -0.409 55.956 56.400 -0.059 0.000 0.770 344 E CB 1.084 30.748 29.700 -0.060 0.000 1.104 344 E HN 0.734 nan 8.360 nan 0.000 0.403 345 I N 2.706 123.214 120.570 -0.105 0.000 2.500 345 I HA 0.258 4.429 4.170 0.002 0.000 0.286 345 I C 0.785 176.682 176.117 -0.367 0.000 1.063 345 I CA -0.634 60.472 61.300 -0.324 0.000 1.062 345 I CB 1.995 39.754 38.000 -0.402 0.000 1.223 345 I HN 0.794 nan 8.210 nan 0.000 0.435 346 G N 4.156 112.740 108.800 -0.361 0.000 2.283 346 G HA2 -0.150 3.811 3.960 0.002 0.000 0.280 346 G HA3 -0.150 3.811 3.960 0.002 0.000 0.280 346 G C 1.027 175.984 174.900 0.095 0.000 1.029 346 G CA 0.744 45.812 45.100 -0.054 0.000 0.840 346 G HN 1.564 nan 8.290 nan 0.000 0.505 347 G N -2.037 106.771 108.800 0.014 0.000 2.225 347 G HA2 -0.243 3.718 3.960 0.002 0.000 0.254 347 G HA3 -0.243 3.718 3.960 0.002 0.000 0.254 347 G C 0.511 175.377 174.900 -0.057 0.000 0.988 347 G CA 0.563 45.674 45.100 0.019 0.000 0.625 347 G HN 1.292 nan 8.290 nan 0.000 0.527 348 L N 0.706 121.845 121.223 -0.141 0.000 2.375 348 L HA 0.602 4.943 4.340 0.002 0.000 0.271 348 L C 0.350 176.993 176.870 -0.378 0.000 1.107 348 L CA -0.455 54.181 54.840 -0.340 0.000 0.806 348 L CB 1.068 42.816 42.059 -0.519 0.000 1.146 348 L HN 0.179 nan 8.230 nan 0.000 0.447 349 E N 2.268 122.156 120.200 -0.520 0.000 2.191 349 E HA 0.357 4.708 4.350 0.002 0.000 0.263 349 E C -1.533 174.761 176.600 -0.511 0.000 0.881 349 E CA -0.423 55.764 56.400 -0.356 0.000 0.757 349 E CB 1.734 31.327 29.700 -0.178 0.000 1.147 349 E HN 0.264 nan 8.360 nan 0.000 0.414 350 F N 1.989 121.912 119.950 -0.044 0.000 2.291 350 F HA 0.102 4.630 4.527 0.002 0.000 0.368 350 F C 1.538 177.373 175.800 0.057 0.000 1.085 350 F CA -0.503 57.497 58.000 -0.000 0.000 1.165 350 F CB 1.075 40.058 39.000 -0.027 0.000 1.429 350 F HN 0.426 nan 8.300 nan 0.000 0.503 351 S N 1.301 117.098 115.700 0.163 0.000 2.453 351 S HA 0.197 4.668 4.470 0.002 0.000 0.231 351 S C 0.835 175.545 174.600 0.184 0.000 1.005 351 S CA 0.348 58.631 58.200 0.137 0.000 0.949 351 S CB 0.049 63.307 63.200 0.096 0.000 0.774 351 S HN 0.480 nan 8.310 nan 0.000 0.510 352 A N 0.522 123.501 122.820 0.266 0.000 2.363 352 A HA 0.837 5.158 4.320 0.002 0.000 0.296 352 A C -0.189 177.639 177.584 0.408 0.000 1.237 352 A CA -0.219 52.003 52.037 0.308 0.000 0.773 352 A CB 1.018 20.180 19.000 0.271 0.000 1.153 352 A HN 1.003 nan 8.150 nan 0.000 0.473 353 A N 4.259 127.274 122.820 0.325 0.000 3.399 353 A HA 0.629 4.950 4.320 0.002 0.000 0.262 353 A C -3.066 174.682 177.584 0.274 0.000 1.145 353 A CA -0.950 51.253 52.037 0.276 0.000 0.916 353 A CB 0.385 19.555 19.000 0.283 0.000 1.360 353 A HN 0.507 nan 8.150 nan 0.000 0.628 354 P HA 0.416 nan 4.420 nan 0.000 0.268 354 P C -0.748 176.587 177.300 0.057 0.000 1.204 354 P CA 0.451 63.527 63.100 -0.039 0.000 0.768 354 P CB 0.200 31.823 31.700 -0.129 0.000 0.842 355 F N -0.170 119.728 119.950 -0.088 0.000 2.576 355 F HA 0.764 5.292 4.527 0.002 0.000 0.313 355 F C -0.611 175.114 175.800 -0.126 0.000 1.078 355 F CA -1.183 56.772 58.000 -0.075 0.000 0.921 355 F CB 1.699 40.541 39.000 -0.264 0.000 1.232 355 F HN 0.363 nan 8.300 nan 0.000 0.459 356 S N 0.629 116.424 115.700 0.159 0.000 2.546 356 S HA 0.939 5.410 4.470 0.002 0.000 0.274 356 S C -0.654 173.910 174.600 -0.060 0.000 1.121 356 S CA -0.185 58.038 58.200 0.038 0.000 0.887 356 S CB 1.493 64.793 63.200 0.167 0.000 1.094 356 S HN 1.375 nan 8.310 nan 0.000 0.474 357 G N 0.318 109.028 108.800 -0.150 0.000 3.392 357 G HA2 0.754 4.715 3.960 0.002 0.000 0.185 357 G HA3 0.754 4.715 3.960 0.002 0.000 0.185 357 G C -1.325 173.574 174.900 -0.002 0.000 1.206 357 G CA -0.486 44.463 45.100 -0.251 0.000 0.776 357 G HN 1.033 nan 8.290 nan 0.000 0.697 358 W N -1.705 119.608 121.300 0.022 0.000 3.029 358 W HA 0.810 5.471 4.660 0.002 0.000 0.339 358 W C -1.667 174.862 176.519 0.018 0.000 1.198 358 W CA -2.120 55.254 57.345 0.048 0.000 1.148 358 W CB 0.475 30.009 29.460 0.123 0.000 1.451 358 W HN 0.375 nan 8.180 nan 0.000 0.564 359 Y N 2.460 122.963 120.300 0.338 0.000 2.326 359 Y HA 0.300 4.851 4.550 0.002 0.000 0.333 359 Y C 0.824 176.803 175.900 0.132 0.000 1.240 359 Y CA -0.681 57.496 58.100 0.129 0.000 1.365 359 Y CB 1.207 39.653 38.460 -0.024 0.000 1.289 359 Y HN 0.437 nan 8.280 nan 0.000 0.548 360 M N 1.969 121.731 119.600 0.269 0.000 2.209 360 M HA 0.197 4.678 4.480 0.002 0.000 0.355 360 M C 0.989 177.294 176.300 0.009 0.000 1.171 360 M CA -0.246 55.137 55.300 0.138 0.000 1.069 360 M CB 1.142 33.800 32.600 0.096 0.000 1.622 360 M HN 0.818 nan 8.290 nan 0.000 0.459 361 S N 1.034 116.698 115.700 -0.058 0.000 2.419 361 S HA -0.159 4.312 4.470 0.002 0.000 0.235 361 S C 1.476 175.945 174.600 -0.217 0.000 1.019 361 S CA 1.838 59.921 58.200 -0.195 0.000 0.982 361 S CB -1.230 61.881 63.200 -0.148 0.000 0.789 361 S HN 0.928 nan 8.310 nan 0.000 0.490 362 T N 0.401 114.859 114.554 -0.161 0.000 2.881 362 T HA -0.050 4.301 4.350 0.002 0.000 0.270 362 T C 1.551 176.103 174.700 -0.247 0.000 1.068 362 T CA 1.219 63.180 62.100 -0.233 0.000 1.131 362 T CB -0.589 68.108 68.868 -0.285 0.000 0.871 362 T HN 0.594 nan 8.240 nan 0.000 0.479 363 E N 1.059 121.134 120.200 -0.209 0.000 2.085 363 E HA -0.069 4.282 4.350 0.002 0.000 0.194 363 E C 2.087 178.429 176.600 -0.430 0.000 0.994 363 E CA 1.503 57.780 56.400 -0.205 0.000 0.801 363 E CB -0.355 29.358 29.700 0.021 0.000 0.743 363 E HN 0.596 nan 8.360 nan 0.000 0.453 364 I N 0.223 120.398 120.570 -0.658 0.000 2.296 364 I HA -0.056 4.115 4.170 0.002 0.000 0.242 364 I C 2.591 178.354 176.117 -0.590 0.000 1.087 364 I CA 0.987 61.720 61.300 -0.946 0.000 1.393 364 I CB -0.461 36.854 38.000 -1.140 0.000 1.093 364 I HN 0.102 nan 8.210 nan 0.000 0.421 365 G N 0.100 108.658 108.800 -0.403 0.000 2.408 365 G HA2 -0.140 3.821 3.960 0.002 0.000 0.217 365 G HA3 -0.140 3.821 3.960 0.002 0.000 0.217 365 G C 1.616 176.404 174.900 -0.187 0.000 1.150 365 G CA 1.379 46.336 45.100 -0.239 0.000 0.776 365 G HN 0.284 nan 8.290 nan 0.000 0.542 366 T N -0.019 114.403 114.554 -0.220 0.000 2.990 366 T HA 0.103 4.454 4.350 0.002 0.000 0.237 366 T C 2.525 177.119 174.700 -0.177 0.000 1.009 366 T CA 0.233 62.224 62.100 -0.181 0.000 1.195 366 T CB 0.060 68.805 68.868 -0.206 0.000 0.885 366 T HN -0.004 nan 8.240 nan 0.000 0.424 367 R N 1.862 122.237 120.500 -0.208 0.000 2.057 367 R HA 0.152 4.493 4.340 0.002 0.000 0.229 367 R C 2.144 178.333 176.300 -0.184 0.000 1.136 367 R CA 1.031 57.021 56.100 -0.183 0.000 0.952 367 R CB -1.052 29.142 30.300 -0.177 0.000 0.848 367 R HN 0.323 nan 8.270 nan 0.000 0.430 368 N N 0.932 119.470 118.700 -0.269 0.000 2.142 368 N HA -0.065 4.676 4.740 0.002 0.000 0.186 368 N C 1.961 177.398 175.510 -0.121 0.000 1.023 368 N CA 1.047 53.936 53.050 -0.269 0.000 0.852 368 N CB -0.196 37.813 38.487 -0.796 0.000 0.998 368 N HN 0.178 nan 8.380 nan 0.000 0.424 369 L N -0.864 120.241 121.223 -0.196 0.000 2.354 369 L HA 0.092 4.432 4.340 0.002 0.000 0.212 369 L C 1.533 178.425 176.870 0.036 0.000 1.091 369 L CA 0.364 55.185 54.840 -0.031 0.000 0.828 369 L CB 0.154 42.170 42.059 -0.071 0.000 0.973 369 L HN 0.154 nan 8.230 nan 0.000 0.461 370 C N -1.487 117.796 119.300 -0.027 0.000 2.791 370 C HA 0.137 4.598 4.460 0.002 0.000 0.288 370 C C 0.777 175.759 174.990 -0.013 0.000 1.271 370 C CA -0.876 58.139 59.018 -0.004 0.000 1.726 370 C CB -0.296 27.428 27.740 -0.026 0.000 2.145 370 C HN 0.322 nan 8.230 nan 0.000 0.572 371 D N 2.305 122.668 120.400 -0.062 0.000 2.506 371 D HA 0.033 4.674 4.640 0.002 0.000 0.234 371 D C -1.504 174.785 176.300 -0.018 0.000 1.143 371 D CA -0.791 53.158 54.000 -0.085 0.000 0.871 371 D CB 0.458 41.060 40.800 -0.330 0.000 1.190 371 D HN 0.166 nan 8.370 nan 0.000 0.459 372 P HA -0.090 nan 4.420 nan 0.000 0.221 372 P C 0.675 178.073 177.300 0.163 0.000 1.150 372 P CA 1.069 64.255 63.100 0.145 0.000 0.800 372 P CB 0.049 31.844 31.700 0.159 0.000 0.787 373 H N -2.626 116.457 119.070 0.021 0.000 2.517 373 H HA 0.354 4.911 4.556 0.002 0.000 0.282 373 H C 0.872 176.211 175.328 0.018 0.000 1.023 373 H CA -0.138 55.920 56.048 0.017 0.000 1.169 373 H CB -0.003 29.770 29.762 0.018 0.000 1.454 373 H HN -0.036 nan 8.280 nan 0.000 0.556 374 R N -0.114 120.273 120.500 -0.189 0.000 3.006 374 R HA 0.187 4.528 4.340 0.002 0.000 0.150 374 R C 1.064 177.335 176.300 -0.047 0.000 1.285 374 R CA -0.689 55.342 56.100 -0.115 0.000 0.813 374 R CB -0.790 29.456 30.300 -0.088 0.000 1.582 374 R HN 0.103 nan 8.270 nan 0.000 0.441 375 Y N 1.584 121.901 120.300 0.028 0.000 2.439 375 Y HA -0.012 4.539 4.550 0.002 0.000 0.292 375 Y C 0.765 176.691 175.900 0.044 0.000 1.130 375 Y CA 1.127 59.261 58.100 0.058 0.000 1.254 375 Y CB -0.132 38.403 38.460 0.125 0.000 1.000 375 Y HN 0.534 nan 8.280 nan 0.000 0.554 376 N N 0.997 119.790 118.700 0.155 0.000 2.714 376 N HA -0.221 4.520 4.740 0.002 0.000 0.253 376 N C 0.473 176.060 175.510 0.129 0.000 1.024 376 N CA 0.470 53.586 53.050 0.110 0.000 0.726 376 N CB -1.055 37.481 38.487 0.082 0.000 0.908 376 N HN 0.637 nan 8.380 nan 0.000 0.542 377 I N -3.414 117.242 120.570 0.142 0.000 3.728 377 I HA 0.012 4.183 4.170 0.002 0.000 0.307 377 I C 1.925 178.127 176.117 0.142 0.000 1.276 377 I CA -0.402 60.978 61.300 0.133 0.000 1.285 377 I CB -0.048 38.030 38.000 0.129 0.000 1.038 377 I HN 0.075 nan 8.210 nan 0.000 0.445 378 L N 1.853 123.175 121.223 0.164 0.000 1.997 378 L HA -0.257 4.084 4.340 0.002 0.000 0.216 378 L C 2.614 179.680 176.870 0.327 0.000 1.074 378 L CA 2.143 57.118 54.840 0.225 0.000 0.763 378 L CB -0.992 41.184 42.059 0.194 0.000 0.890 378 L HN 0.474 nan 8.230 nan 0.000 0.434 379 E N -1.165 119.229 120.200 0.324 0.000 2.072 379 E HA -0.230 4.121 4.350 0.002 0.000 0.191 379 E C 1.789 178.411 176.600 0.037 0.000 0.985 379 E CA 1.199 57.716 56.400 0.195 0.000 0.801 379 E CB 0.041 29.803 29.700 0.103 0.000 0.750 379 E HN 0.488 nan 8.360 nan 0.000 0.452 380 D N 0.037 120.465 120.400 0.046 0.000 2.116 380 D HA -0.172 4.469 4.640 0.002 0.000 0.193 380 D C 2.024 178.313 176.300 -0.019 0.000 0.998 380 D CA 1.212 55.208 54.000 -0.007 0.000 0.836 380 D CB -0.265 40.542 40.800 0.012 0.000 0.951 380 D HN 0.096 nan 8.370 nan 0.000 0.449 381 V N 1.203 121.160 119.914 0.071 0.000 2.343 381 V HA -0.221 3.900 4.120 0.002 0.000 0.247 381 V C 2.504 178.672 176.094 0.123 0.000 1.051 381 V CA 1.731 64.117 62.300 0.144 0.000 1.036 381 V CB -0.796 31.190 31.823 0.272 0.000 0.654 381 V HN 0.192 nan 8.190 nan 0.000 0.451 382 A N -0.234 122.672 122.820 0.144 0.000 1.902 382 A HA -0.161 4.160 4.320 0.002 0.000 0.217 382 A C 2.403 179.957 177.584 -0.051 0.000 1.181 382 A CA 2.112 54.225 52.037 0.127 0.000 0.623 382 A CB -0.664 18.479 19.000 0.238 0.000 0.818 382 A HN 0.334 nan 8.150 nan 0.000 0.443 383 V N -0.750 119.082 119.914 -0.137 0.000 2.307 383 V HA -0.308 3.813 4.120 0.002 0.000 0.245 383 V C 2.661 178.592 176.094 -0.271 0.000 1.045 383 V CA 1.994 64.174 62.300 -0.201 0.000 1.024 383 V CB -1.047 30.658 31.823 -0.197 0.000 0.651 383 V HN 0.721 nan 8.190 nan 0.000 0.449 384 C N -0.252 118.816 119.300 -0.388 0.000 2.403 384 C HA -0.221 4.240 4.460 0.002 0.000 0.277 384 C C 2.678 177.207 174.990 -0.768 0.000 1.248 384 C CA 1.187 59.711 59.018 -0.824 0.000 1.762 384 C CB -1.092 25.816 27.740 -1.386 0.000 2.014 384 C HN 0.527 nan 8.230 nan 0.000 0.486 385 M N 0.140 119.569 119.600 -0.285 0.000 2.659 385 M HA 0.001 4.482 4.480 0.002 0.000 0.243 385 M C 0.617 176.911 176.300 -0.010 0.000 1.111 385 M CA 0.945 56.277 55.300 0.054 0.000 1.070 385 M CB -0.549 32.172 32.600 0.201 0.000 1.525 385 M HN 0.312 nan 8.290 nan 0.000 0.517 386 D N 1.502 121.835 120.400 -0.112 0.000 2.689 386 D HA -0.164 4.477 4.640 0.002 0.000 0.237 386 D C -0.878 175.394 176.300 -0.047 0.000 1.148 386 D CA 0.470 54.416 54.000 -0.091 0.000 0.656 386 D CB -0.889 39.866 40.800 -0.074 0.000 1.050 386 D HN 0.322 nan 8.370 nan 0.000 0.426 387 L N -0.155 121.045 121.223 -0.039 0.000 2.439 387 L HA 0.333 4.674 4.340 0.002 0.000 0.259 387 L C 1.016 177.835 176.870 -0.086 0.000 1.129 387 L CA -0.780 54.058 54.840 -0.004 0.000 0.803 387 L CB 0.540 42.659 42.059 0.099 0.000 1.161 387 L HN 0.029 nan 8.230 nan 0.000 0.462 388 D N 0.392 120.766 120.400 -0.044 0.000 2.383 388 D HA 0.019 4.660 4.640 0.002 0.000 0.245 388 D C 0.682 176.838 176.300 -0.240 0.000 1.263 388 D CA 0.105 54.050 54.000 -0.093 0.000 0.936 388 D CB 0.796 41.592 40.800 -0.007 0.000 1.053 388 D HN 0.431 nan 8.370 nan 0.000 0.507 389 T N 3.355 117.597 114.554 -0.519 0.000 3.148 389 T HA 0.012 4.363 4.350 0.002 0.000 0.253 389 T C 1.798 176.186 174.700 -0.520 0.000 1.134 389 T CA 0.226 61.654 62.100 -1.119 0.000 1.051 389 T CB 0.143 68.304 68.868 -1.178 0.000 0.959 389 T HN 0.377 nan 8.240 nan 0.000 0.525 390 R N 0.829 121.199 120.500 -0.217 0.000 2.189 390 R HA 0.046 4.387 4.340 0.002 0.000 0.223 390 R C 1.120 177.451 176.300 0.051 0.000 1.092 390 R CA 0.758 56.818 56.100 -0.067 0.000 0.989 390 R CB 0.045 30.317 30.300 -0.047 0.000 0.876 390 R HN 0.165 nan 8.270 nan 0.000 0.457 391 T N -1.442 113.193 114.554 0.135 0.000 2.909 391 T HA 0.122 4.473 4.350 0.002 0.000 0.299 391 T C 1.075 175.964 174.700 0.315 0.000 1.073 391 T CA -0.572 61.639 62.100 0.185 0.000 0.999 391 T CB 1.909 70.843 68.868 0.110 0.000 1.098 391 T HN 0.186 nan 8.240 nan 0.000 0.477 392 T N 0.593 115.270 114.554 0.205 0.000 2.867 392 T HA -0.075 4.276 4.350 0.002 0.000 0.268 392 T C 2.006 176.744 174.700 0.063 0.000 1.057 392 T CA 1.601 63.766 62.100 0.108 0.000 1.136 392 T CB -0.611 68.277 68.868 0.033 0.000 0.874 392 T HN 0.657 nan 8.240 nan 0.000 0.466 393 S N 2.114 117.865 115.700 0.084 0.000 2.515 393 S HA -0.032 4.439 4.470 0.002 0.000 0.231 393 S C 2.151 176.795 174.600 0.074 0.000 0.987 393 S CA 0.677 58.911 58.200 0.057 0.000 0.936 393 S CB -0.726 62.502 63.200 0.047 0.000 0.766 393 S HN 0.746 nan 8.310 nan 0.000 0.528 394 S N 1.892 117.671 115.700 0.131 0.000 2.515 394 S HA 0.171 4.642 4.470 0.002 0.000 0.231 394 S C 0.984 175.660 174.600 0.127 0.000 0.987 394 S CA 0.290 58.576 58.200 0.143 0.000 0.936 394 S CB -1.004 62.316 63.200 0.200 0.000 0.766 394 S HN 0.594 nan 8.310 nan 0.000 0.528 395 L N 0.597 121.859 121.223 0.066 0.000 3.843 395 L HA -0.173 4.168 4.340 0.002 0.000 0.411 395 L C 1.622 178.489 176.870 -0.006 0.000 1.205 395 L CA 0.731 55.552 54.840 -0.031 0.000 0.945 395 L CB -2.466 39.587 42.059 -0.010 0.000 1.929 395 L HN 0.764 nan 8.230 nan 0.000 0.934 396 W N -0.017 121.294 121.300 0.018 0.000 2.374 396 W HA -0.148 4.512 4.660 0.001 0.000 0.288 396 W C 1.664 178.200 176.519 0.028 0.000 1.218 396 W CA 1.261 58.620 57.345 0.023 0.000 1.245 396 W CB -0.636 28.834 29.460 0.017 0.000 1.126 396 W HN 0.304 nan 8.180 nan 0.000 0.545 397 K N 1.073 121.086 120.400 -0.645 0.000 2.062 397 K HA -0.134 4.187 4.320 0.002 0.000 0.205 397 K C 1.519 177.994 176.600 -0.208 0.000 1.051 397 K CA 2.192 58.130 56.287 -0.582 0.000 0.941 397 K CB -0.352 31.645 32.500 -0.838 0.000 0.719 397 K HN 0.039 nan 8.250 nan 0.000 0.440 398 D N 0.800 121.092 120.400 -0.178 0.000 2.117 398 D HA -0.122 4.519 4.640 0.002 0.000 0.197 398 D C 1.717 178.008 176.300 -0.015 0.000 0.987 398 D CA 1.199 55.147 54.000 -0.088 0.000 0.829 398 D CB 0.070 40.824 40.800 -0.075 0.000 0.961 398 D HN 0.102 nan 8.370 nan 0.000 0.460 399 K N 0.352 120.768 120.400 0.027 0.000 2.025 399 K HA 0.026 4.347 4.320 0.002 0.000 0.207 399 K C 2.222 178.887 176.600 0.109 0.000 1.049 399 K CA 1.033 57.367 56.287 0.078 0.000 0.933 399 K CB -0.136 32.431 32.500 0.112 0.000 0.714 399 K HN 0.077 nan 8.250 nan 0.000 0.438 400 A N 1.532 124.440 122.820 0.147 0.000 1.902 400 A HA -0.131 4.190 4.320 0.002 0.000 0.217 400 A C 2.352 180.019 177.584 0.138 0.000 1.181 400 A CA 1.878 54.028 52.037 0.188 0.000 0.623 400 A CB -0.691 18.460 19.000 0.252 0.000 0.818 400 A HN 0.348 nan 8.150 nan 0.000 0.443 401 A N -0.429 122.433 122.820 0.069 0.000 1.883 401 A HA -0.055 4.266 4.320 0.002 0.000 0.217 401 A C 2.239 179.838 177.584 0.025 0.000 1.186 401 A CA 1.926 53.979 52.037 0.026 0.000 0.624 401 A CB -1.114 17.864 19.000 -0.037 0.000 0.822 401 A HN 0.428 nan 8.150 nan 0.000 0.444 402 V N 0.474 120.407 119.914 0.031 0.000 2.282 402 V HA -0.270 3.851 4.120 0.002 0.000 0.249 402 V C 2.604 178.735 176.094 0.060 0.000 1.057 402 V CA 2.309 64.634 62.300 0.042 0.000 1.032 402 V CB -0.806 31.049 31.823 0.053 0.000 0.645 402 V HN 0.543 nan 8.190 nan 0.000 0.447 403 E N -0.181 120.077 120.200 0.098 0.000 2.110 403 E HA -0.160 4.191 4.350 0.002 0.000 0.193 403 E C 2.107 178.753 176.600 0.076 0.000 0.988 403 E CA 1.278 57.758 56.400 0.134 0.000 0.804 403 E CB -0.383 29.395 29.700 0.129 0.000 0.745 403 E HN 0.605 nan 8.360 nan 0.000 0.458 404 I N 1.383 122.026 120.570 0.121 0.000 2.226 404 I HA -0.292 3.879 4.170 0.002 0.000 0.245 404 I C 1.774 177.891 176.117 0.000 0.000 1.100 404 I CA 1.104 62.486 61.300 0.137 0.000 1.374 404 I CB -0.267 37.856 38.000 0.206 0.000 1.057 404 I HN 0.052 nan 8.210 nan 0.000 0.413 405 N N 0.451 119.139 118.700 -0.020 0.000 2.106 405 N HA -0.166 4.575 4.740 0.002 0.000 0.188 405 N C 1.704 177.176 175.510 -0.065 0.000 1.029 405 N CA 0.853 53.868 53.050 -0.058 0.000 0.848 405 N CB -0.269 38.192 38.487 -0.044 0.000 1.007 405 N HN 0.120 nan 8.380 nan 0.000 0.423 406 L N 0.948 122.135 121.223 -0.061 0.000 2.013 406 L HA -0.146 4.195 4.340 0.002 0.000 0.212 406 L C 1.999 178.744 176.870 -0.208 0.000 1.073 406 L CA 1.680 56.447 54.840 -0.122 0.000 0.753 406 L CB -0.872 41.096 42.059 -0.152 0.000 0.890 406 L HN 0.200 nan 8.230 nan 0.000 0.432 407 A N -1.551 121.094 122.820 -0.291 0.000 1.933 407 A HA -0.140 4.181 4.320 0.002 0.000 0.218 407 A C 2.255 179.769 177.584 -0.117 0.000 1.175 407 A CA 1.859 53.669 52.037 -0.377 0.000 0.628 407 A CB -0.994 17.481 19.000 -0.875 0.000 0.814 407 A HN 0.318 nan 8.150 nan 0.000 0.444 408 V N -0.111 119.755 119.914 -0.080 0.000 2.307 408 V HA -0.250 3.871 4.120 0.002 0.000 0.245 408 V C 2.557 178.650 176.094 -0.000 0.000 1.045 408 V CA 1.940 64.224 62.300 -0.027 0.000 1.024 408 V CB -0.758 30.962 31.823 -0.171 0.000 0.651 408 V HN 0.568 nan 8.190 nan 0.000 0.449 409 L N -0.493 120.702 121.223 -0.046 0.000 1.994 409 L HA -0.236 4.105 4.340 0.002 0.000 0.208 409 L C 2.644 179.540 176.870 0.043 0.000 1.071 409 L CA 2.285 57.114 54.840 -0.017 0.000 0.745 409 L CB -0.780 41.266 42.059 -0.022 0.000 0.892 409 L HN 0.490 nan 8.230 nan 0.000 0.431 410 H N -0.515 118.511 119.070 -0.073 0.000 2.319 410 H HA -0.157 4.400 4.556 0.002 0.000 0.299 410 H C 2.296 177.611 175.328 -0.022 0.000 1.092 410 H CA 2.066 58.063 56.048 -0.084 0.000 1.302 410 H CB 0.031 29.676 29.762 -0.195 0.000 1.373 410 H HN 0.188 nan 8.280 nan 0.000 0.497 411 S N -0.337 115.332 115.700 -0.052 0.000 2.368 411 S HA -0.092 4.379 4.470 0.002 0.000 0.224 411 S C 1.897 176.485 174.600 -0.020 0.000 1.029 411 S CA 1.095 59.258 58.200 -0.062 0.000 0.988 411 S CB -0.451 62.806 63.200 0.095 0.000 0.838 411 S HN 0.309 nan 8.310 nan 0.000 0.462 412 F N 2.096 121.990 119.950 -0.095 0.000 2.102 412 F HA -0.128 4.400 4.527 0.002 0.000 0.298 412 F C 2.682 178.426 175.800 -0.094 0.000 1.105 412 F CA 1.168 59.132 58.000 -0.060 0.000 1.239 412 F CB -0.825 38.164 39.000 -0.018 0.000 0.991 412 F HN 0.192 nan 8.300 nan 0.000 0.474 413 Q N -0.440 119.395 119.800 0.058 0.000 2.061 413 Q HA -0.244 4.097 4.340 0.002 0.000 0.204 413 Q C 2.241 178.171 176.000 -0.117 0.000 0.984 413 Q CA 1.785 57.563 55.803 -0.042 0.000 0.846 413 Q CB -0.570 28.134 28.738 -0.058 0.000 0.902 413 Q HN 0.345 nan 8.270 nan 0.000 0.421 414 L N 0.048 121.138 121.223 -0.221 0.000 2.046 414 L HA -0.119 4.222 4.340 0.002 0.000 0.208 414 L C 1.838 178.619 176.870 -0.148 0.000 1.077 414 L CA 1.959 56.662 54.840 -0.228 0.000 0.747 414 L CB -0.412 41.435 42.059 -0.353 0.000 0.896 414 L HN 0.145 nan 8.230 nan 0.000 0.432 415 A N -1.777 120.954 122.820 -0.150 0.000 2.251 415 A HA 0.077 4.398 4.320 0.002 0.000 0.209 415 A C 0.713 178.225 177.584 -0.119 0.000 1.187 415 A CA -0.024 51.927 52.037 -0.142 0.000 0.823 415 A CB -0.244 18.637 19.000 -0.198 0.000 0.846 415 A HN 0.358 nan 8.150 nan 0.000 0.486 416 K N -1.028 119.316 120.400 -0.093 0.000 3.125 416 K HA -0.122 4.199 4.320 0.002 0.000 0.268 416 K C -0.596 175.967 176.600 -0.062 0.000 1.078 416 K CA 0.792 57.038 56.287 -0.069 0.000 0.775 416 K CB -2.671 29.790 32.500 -0.065 0.000 1.253 416 K HN 0.312 nan 8.250 nan 0.000 0.486 417 V N 1.064 120.948 119.914 -0.050 0.000 2.459 417 V HA 0.214 4.335 4.120 0.002 0.000 0.295 417 V C 0.800 176.972 176.094 0.131 0.000 1.029 417 V CA -0.758 61.541 62.300 -0.003 0.000 0.874 417 V CB 2.028 33.770 31.823 -0.135 0.000 0.985 417 V HN 0.274 nan 8.190 nan 0.000 0.438 418 T N 6.030 120.621 114.554 0.062 0.000 2.905 418 T HA 0.349 4.700 4.350 0.002 0.000 0.299 418 T C -0.286 174.489 174.700 0.125 0.000 1.024 418 T CA 0.869 62.930 62.100 -0.063 0.000 1.151 418 T CB 0.030 68.700 68.868 -0.329 0.000 0.987 418 T HN 0.518 nan 8.240 nan 0.000 0.535 419 I N 2.869 123.448 120.570 0.015 0.000 2.918 419 I HA 0.670 4.841 4.170 0.002 0.000 0.301 419 I C -1.529 174.612 176.117 0.041 0.000 1.312 419 I CA -0.850 60.492 61.300 0.071 0.000 1.007 419 I CB 2.202 40.182 38.000 -0.033 0.000 1.281 419 I HN 0.446 nan 8.210 nan 0.000 0.440 420 V N 5.352 125.351 119.914 0.142 0.000 2.638 420 V HA 0.558 4.679 4.120 0.002 0.000 0.306 420 V C -1.250 174.898 176.094 0.091 0.000 1.052 420 V CA -0.303 62.082 62.300 0.141 0.000 0.885 420 V CB 2.045 34.044 31.823 0.293 0.000 0.999 420 V HN 0.923 nan 8.190 nan 0.000 0.424 421 D N 4.005 124.434 120.400 0.048 0.000 2.383 421 D HA 0.202 4.843 4.640 0.002 0.000 0.248 421 D C 1.237 177.530 176.300 -0.012 0.000 1.170 421 D CA 0.212 54.222 54.000 0.016 0.000 0.977 421 D CB 0.465 41.247 40.800 -0.029 0.000 1.120 421 D HN 0.721 nan 8.370 nan 0.000 0.481 422 H N -0.668 118.322 119.070 -0.134 0.000 2.495 422 H HA -0.087 4.470 4.556 0.002 0.000 0.287 422 H C 1.000 176.211 175.328 -0.197 0.000 1.033 422 H CA 1.120 57.053 56.048 -0.193 0.000 1.307 422 H CB -0.511 29.082 29.762 -0.282 0.000 1.401 422 H HN 0.501 nan 8.280 nan 0.000 0.555 423 H N 1.313 120.179 119.070 -0.339 0.000 2.307 423 H HA 0.135 4.692 4.556 0.002 0.000 0.303 423 H C 2.534 177.838 175.328 -0.041 0.000 1.073 423 H CA 1.282 57.230 56.048 -0.167 0.000 1.338 423 H CB -0.347 29.285 29.762 -0.217 0.000 1.389 423 H HN 0.486 nan 8.280 nan 0.000 0.503 424 A N 1.561 124.431 122.820 0.083 0.000 1.908 424 A HA -0.112 4.209 4.320 0.002 0.000 0.218 424 A C 2.706 180.360 177.584 0.117 0.000 1.181 424 A CA 1.900 53.992 52.037 0.091 0.000 0.627 424 A CB -0.863 18.183 19.000 0.076 0.000 0.818 424 A HN 0.441 nan 8.150 nan 0.000 0.445 425 A N -0.321 122.568 122.820 0.115 0.000 1.902 425 A HA -0.101 4.220 4.320 0.002 0.000 0.217 425 A C 2.449 180.134 177.584 0.168 0.000 1.181 425 A CA 2.580 54.705 52.037 0.148 0.000 0.623 425 A CB -1.369 17.707 19.000 0.127 0.000 0.818 425 A HN 0.751 nan 8.150 nan 0.000 0.443 426 T N -2.819 111.817 114.554 0.138 0.000 2.857 426 T HA -0.059 4.292 4.350 0.002 0.000 0.266 426 T C 1.699 176.532 174.700 0.221 0.000 1.048 426 T CA 1.250 63.458 62.100 0.180 0.000 1.139 426 T CB -0.727 68.212 68.868 0.118 0.000 0.874 426 T HN 0.038 nan 8.240 nan 0.000 0.455 427 V N 2.687 122.703 119.914 0.170 0.000 2.332 427 V HA -0.183 3.938 4.120 0.002 0.000 0.248 427 V C 3.198 179.382 176.094 0.150 0.000 1.055 427 V CA 2.225 64.614 62.300 0.148 0.000 1.038 427 V CB -0.884 31.007 31.823 0.114 0.000 0.651 427 V HN 0.796 nan 8.190 nan 0.000 0.450 428 S N -0.713 115.086 115.700 0.166 0.000 2.428 428 S HA -0.166 4.305 4.470 0.002 0.000 0.230 428 S C 1.963 176.685 174.600 0.204 0.000 1.014 428 S CA 1.158 59.455 58.200 0.162 0.000 0.957 428 S CB -0.598 62.699 63.200 0.162 0.000 0.784 428 S HN 0.500 nan 8.310 nan 0.000 0.499 429 F N 2.486 122.500 119.950 0.108 0.000 2.134 429 F HA 0.020 4.547 4.527 0.002 0.000 0.299 429 F C 2.249 178.141 175.800 0.153 0.000 1.097 429 F CA 1.471 59.548 58.000 0.127 0.000 1.264 429 F CB -0.356 38.699 39.000 0.091 0.000 1.001 429 F HN 0.134 nan 8.300 nan 0.000 0.479 430 M N 0.112 119.781 119.600 0.116 0.000 2.149 430 M HA -0.211 4.270 4.480 0.002 0.000 0.261 430 M C 2.187 178.459 176.300 -0.046 0.000 1.064 430 M CA 1.620 56.932 55.300 0.019 0.000 1.102 430 M CB -1.296 31.364 32.600 0.100 0.000 1.369 430 M HN 0.096 nan 8.290 nan 0.000 0.408 431 K N -0.227 120.177 120.400 0.007 0.000 2.057 431 K HA -0.194 4.127 4.320 0.002 0.000 0.206 431 K C 1.951 178.532 176.600 -0.031 0.000 1.050 431 K CA 1.771 58.060 56.287 0.003 0.000 0.935 431 K CB -0.678 31.848 32.500 0.044 0.000 0.715 431 K HN 0.395 nan 8.250 nan 0.000 0.439 432 H N 0.168 119.151 119.070 -0.145 0.000 2.319 432 H HA -0.050 4.507 4.556 0.002 0.000 0.299 432 H C 1.735 176.907 175.328 -0.261 0.000 1.092 432 H CA 2.334 58.271 56.048 -0.185 0.000 1.302 432 H CB -0.230 29.401 29.762 -0.219 0.000 1.373 432 H HN 0.171 nan 8.280 nan 0.000 0.497 433 L N -0.238 120.708 121.223 -0.462 0.000 2.013 433 L HA -0.221 4.120 4.340 0.002 0.000 0.212 433 L C 2.367 179.091 176.870 -0.243 0.000 1.073 433 L CA 2.008 56.613 54.840 -0.391 0.000 0.753 433 L CB -0.554 41.328 42.059 -0.296 0.000 0.890 433 L HN 0.417 nan 8.230 nan 0.000 0.432 434 D N -0.262 120.039 120.400 -0.165 0.000 2.117 434 D HA -0.189 4.452 4.640 0.002 0.000 0.197 434 D C 1.911 178.145 176.300 -0.111 0.000 0.987 434 D CA 1.170 55.107 54.000 -0.105 0.000 0.829 434 D CB 0.084 40.847 40.800 -0.061 0.000 0.961 434 D HN 0.156 nan 8.370 nan 0.000 0.460 435 N N 0.461 119.085 118.700 -0.128 0.000 2.104 435 N HA -0.143 4.598 4.740 0.002 0.000 0.190 435 N C 1.578 177.006 175.510 -0.136 0.000 1.024 435 N CA 0.930 53.919 53.050 -0.102 0.000 0.853 435 N CB -0.246 38.201 38.487 -0.067 0.000 1.008 435 N HN 0.339 nan 8.380 nan 0.000 0.424 436 E N 0.370 120.408 120.200 -0.269 0.000 2.158 436 E HA -0.115 4.236 4.350 0.002 0.000 0.191 436 E C 1.852 178.367 176.600 -0.142 0.000 0.982 436 E CA 0.378 56.627 56.400 -0.253 0.000 0.823 436 E CB -0.082 29.360 29.700 -0.430 0.000 0.766 436 E HN 0.326 nan 8.360 nan 0.000 0.468 437 Q N 1.594 121.318 119.800 -0.127 0.000 2.061 437 Q HA -0.146 4.195 4.340 0.002 0.000 0.204 437 Q C 1.795 177.762 176.000 -0.055 0.000 0.984 437 Q CA 1.809 57.568 55.803 -0.073 0.000 0.846 437 Q CB 0.030 28.729 28.738 -0.064 0.000 0.902 437 Q HN 0.105 nan 8.270 nan 0.000 0.421 438 K N -0.838 119.530 120.400 -0.054 0.000 2.062 438 K HA 0.035 4.356 4.320 0.002 0.000 0.205 438 K C 2.029 178.610 176.600 -0.031 0.000 1.051 438 K CA 0.968 57.232 56.287 -0.038 0.000 0.941 438 K CB -0.188 32.293 32.500 -0.031 0.000 0.719 438 K HN 0.241 nan 8.250 nan 0.000 0.440 439 A N 1.165 123.966 122.820 -0.030 0.000 1.898 439 A HA -0.081 4.240 4.320 0.002 0.000 0.216 439 A C 1.846 179.420 177.584 -0.017 0.000 1.181 439 A CA 1.306 53.337 52.037 -0.010 0.000 0.620 439 A CB -0.026 18.985 19.000 0.018 0.000 0.819 439 A HN 0.149 nan 8.150 nan 0.000 0.442 440 R N -3.097 117.383 120.500 -0.034 0.000 2.541 440 R HA 0.234 4.575 4.340 0.002 0.000 0.332 440 R C 0.872 177.158 176.300 -0.025 0.000 0.951 440 R CA 0.596 56.679 56.100 -0.028 0.000 1.136 440 R CB 0.779 31.055 30.300 -0.039 0.000 1.449 440 R HN 0.732 nan 8.270 nan 0.000 0.531 441 G N 0.885 109.665 108.800 -0.034 0.000 2.143 441 G HA2 -0.207 3.754 3.960 0.002 0.000 0.248 441 G HA3 -0.207 3.754 3.960 0.002 0.000 0.248 441 G C 0.217 175.115 174.900 -0.002 0.000 0.991 441 G CA 0.184 45.264 45.100 -0.034 0.000 0.689 441 G HN 0.723 nan 8.290 nan 0.000 0.522 442 G N -2.421 106.384 108.800 0.009 0.000 2.341 442 G HA2 0.551 4.512 3.960 0.002 0.000 0.293 442 G HA3 0.551 4.512 3.960 0.002 0.000 0.293 442 G C -0.879 174.049 174.900 0.046 0.000 1.298 442 G CA 0.460 45.597 45.100 0.061 0.000 0.868 442 G HN 1.965 nan 8.290 nan 0.000 0.540 443 C N 1.835 121.192 119.300 0.094 0.000 2.924 443 C HA 0.705 5.166 4.460 0.002 0.000 0.400 443 C C -2.632 172.355 174.990 -0.004 0.000 1.032 443 C CA -1.014 58.012 59.018 0.013 0.000 1.236 443 C CB 1.245 28.941 27.740 -0.073 0.000 1.660 443 C HN 0.724 nan 8.230 nan 0.000 0.510 444 P HA 0.471 nan 4.420 nan 0.000 0.276 444 P C -0.760 176.462 177.300 -0.131 0.000 1.230 444 P CA 0.382 63.160 63.100 -0.536 0.000 0.776 444 P CB 1.337 32.451 31.700 -0.976 0.000 0.888 445 A N 2.209 125.010 122.820 -0.031 0.000 2.513 445 A HA 0.398 4.718 4.320 0.002 0.000 0.296 445 A C -1.295 176.351 177.584 0.103 0.000 1.052 445 A CA -0.541 51.565 52.037 0.115 0.000 0.714 445 A CB 1.214 20.395 19.000 0.302 0.000 1.279 445 A HN 0.450 nan 8.150 nan 0.000 0.397 446 D N 2.055 122.503 120.400 0.081 0.000 2.443 446 D HA 0.174 4.815 4.640 0.002 0.000 0.221 446 D C 0.774 177.207 176.300 0.221 0.000 1.097 446 D CA -0.478 53.596 54.000 0.123 0.000 0.865 446 D CB 0.471 41.280 40.800 0.015 0.000 1.034 446 D HN 0.601 nan 8.370 nan 0.000 0.511 447 W N 4.337 125.678 121.300 0.067 0.000 2.338 447 W HA -0.227 4.434 4.660 0.002 0.000 0.304 447 W C 1.855 178.411 176.519 0.061 0.000 1.212 447 W CA 2.031 59.404 57.345 0.048 0.000 1.264 447 W CB 0.105 29.571 29.460 0.009 0.000 1.142 447 W HN 0.558 nan 8.180 nan 0.000 0.512 448 A N -1.122 121.980 122.820 0.471 0.000 2.019 448 A HA -0.180 4.141 4.320 0.002 0.000 0.219 448 A C 1.470 179.122 177.584 0.113 0.000 1.164 448 A CA 1.570 53.811 52.037 0.340 0.000 0.644 448 A CB -1.226 18.004 19.000 0.383 0.000 0.805 448 A HN 0.529 nan 8.150 nan 0.000 0.449 449 W N -0.787 120.481 121.300 -0.054 0.000 2.704 449 W HA 0.186 4.847 4.660 0.002 0.000 0.266 449 W C 1.880 178.286 176.519 -0.189 0.000 1.266 449 W CA -0.065 57.222 57.345 -0.097 0.000 1.377 449 W CB -0.063 29.363 29.460 -0.058 0.000 1.082 449 W HN 0.136 nan 8.180 nan 0.000 0.608 450 I N -0.118 120.413 120.570 -0.064 0.000 2.286 450 I HA -0.082 4.089 4.170 0.002 0.000 0.245 450 I C 0.705 176.622 176.117 -0.334 0.000 1.104 450 I CA 0.782 61.913 61.300 -0.282 0.000 1.397 450 I CB -1.551 36.214 38.000 -0.393 0.000 1.072 450 I HN -0.417 nan 8.210 nan 0.000 0.417 451 V N 4.582 124.205 119.914 -0.485 0.000 2.529 451 V HA 0.051 4.172 4.120 0.002 0.000 0.292 451 V C -1.769 174.143 176.094 -0.303 0.000 1.028 451 V CA -0.895 61.111 62.300 -0.489 0.000 1.074 451 V CB -0.107 31.178 31.823 -0.897 0.000 0.958 451 V HN 0.155 nan 8.190 nan 0.000 0.481 452 P HA 0.214 nan 4.420 nan 0.000 0.272 452 P C -2.063 175.103 177.300 -0.224 0.000 1.240 452 P CA -1.578 61.393 63.100 -0.215 0.000 0.791 452 P CB 0.108 31.688 31.700 -0.200 0.000 0.978 453 P HA 0.099 nan 4.420 nan 0.000 0.245 453 P C 0.328 177.510 177.300 -0.196 0.000 1.206 453 P CA 0.784 63.760 63.100 -0.208 0.000 0.781 453 P CB 0.189 31.761 31.700 -0.213 0.000 0.994 454 I N -6.048 114.367 120.570 -0.260 0.000 2.892 454 I HA 0.501 4.672 4.170 0.002 0.000 0.306 454 I C -0.038 175.952 176.117 -0.211 0.000 1.078 454 I CA -1.219 59.944 61.300 -0.228 0.000 1.032 454 I CB 1.934 39.777 38.000 -0.262 0.000 1.229 454 I HN -0.397 nan 8.210 nan 0.000 0.435 455 S N 2.275 117.907 115.700 -0.114 0.000 3.581 455 S HA -0.183 4.288 4.470 0.002 0.000 0.354 455 S C 1.334 175.902 174.600 -0.052 0.000 1.059 455 S CA 0.752 58.928 58.200 -0.040 0.000 1.060 455 S CB -1.629 61.623 63.200 0.086 0.000 0.908 455 S HN 1.240 nan 8.310 nan 0.000 0.475 456 G N 2.190 110.931 108.800 -0.099 0.000 2.553 456 G HA2 -0.305 3.656 3.960 0.002 0.000 0.218 456 G HA3 -0.305 3.656 3.960 0.002 0.000 0.218 456 G C 1.458 176.251 174.900 -0.178 0.000 1.195 456 G CA 1.512 46.568 45.100 -0.073 0.000 0.779 456 G HN 1.254 nan 8.290 nan 0.000 0.577 457 S N -0.186 115.159 115.700 -0.593 0.000 2.561 457 S HA 0.148 4.619 4.470 0.002 0.000 0.225 457 S C 1.985 176.509 174.600 -0.127 0.000 0.977 457 S CA 0.468 58.130 58.200 -0.897 0.000 0.926 457 S CB -0.015 62.380 63.200 -1.341 0.000 0.769 457 S HN 0.052 nan 8.310 nan 0.000 0.533 458 L N 2.648 123.852 121.223 -0.031 0.000 2.478 458 L HA 0.212 4.553 4.340 0.002 0.000 0.223 458 L C 1.379 178.373 176.870 0.206 0.000 1.140 458 L CA 0.794 55.704 54.840 0.117 0.000 0.842 458 L CB -1.073 41.079 42.059 0.155 0.000 0.953 458 L HN 0.613 nan 8.230 nan 0.000 0.452 459 T N -4.631 110.032 114.554 0.182 0.000 2.925 459 T HA 0.371 4.722 4.350 0.002 0.000 0.285 459 T C -1.756 173.102 174.700 0.264 0.000 1.021 459 T CA -1.931 60.295 62.100 0.210 0.000 1.042 459 T CB 1.866 70.814 68.868 0.132 0.000 1.037 459 T HN -0.165 nan 8.240 nan 0.000 0.481 460 P HA -0.057 nan 4.420 nan 0.000 0.221 460 P C 1.845 179.339 177.300 0.323 0.000 1.150 460 P CA 0.876 64.167 63.100 0.318 0.000 0.800 460 P CB -0.381 31.455 31.700 0.225 0.000 0.787 461 V N -3.573 116.480 119.914 0.231 0.000 2.490 461 V HA -0.213 3.908 4.120 0.002 0.000 0.250 461 V C 2.334 178.504 176.094 0.126 0.000 1.061 461 V CA 1.224 63.627 62.300 0.173 0.000 1.064 461 V CB -2.244 29.621 31.823 0.070 0.000 0.670 461 V HN -0.116 nan 8.190 nan 0.000 0.461 462 F N 2.022 121.928 119.950 -0.073 0.000 2.120 462 F HA -0.226 4.301 4.527 0.001 0.000 0.300 462 F C 2.485 178.380 175.800 0.158 0.000 1.095 462 F CA 2.470 60.424 58.000 -0.076 0.000 1.249 462 F CB -0.300 38.514 39.000 -0.310 0.000 0.995 462 F HN 0.302 nan 8.300 nan 0.000 0.480 463 H N -1.118 118.267 119.070 0.525 0.000 2.533 463 H HA 0.115 4.672 4.556 0.001 0.000 0.271 463 H C 0.215 175.782 175.328 0.398 0.000 1.000 463 H CA 0.194 56.510 56.048 0.448 0.000 1.149 463 H CB -0.214 29.800 29.762 0.420 0.000 1.375 463 H HN 0.249 nan 8.280 nan 0.000 0.582 464 Q N 1.931 122.002 119.800 0.450 0.000 2.314 464 Q HA 0.170 4.511 4.340 0.002 0.000 0.259 464 Q C -0.562 175.672 176.000 0.390 0.000 0.951 464 Q CA -0.430 55.598 55.803 0.374 0.000 0.909 464 Q CB 0.844 29.771 28.738 0.315 0.000 1.236 464 Q HN 0.235 nan 8.270 nan 0.000 0.444 465 E N 3.204 123.588 120.200 0.306 0.000 2.404 465 E HA 0.277 4.628 4.350 0.002 0.000 0.261 465 E C -0.495 176.246 176.600 0.236 0.000 1.074 465 E CA 0.312 56.850 56.400 0.230 0.000 0.917 465 E CB 0.782 30.597 29.700 0.192 0.000 0.965 465 E HN 0.594 nan 8.360 nan 0.000 0.433 466 M N 1.359 121.093 119.600 0.224 0.000 2.501 466 M HA 0.376 4.857 4.480 0.002 0.000 0.293 466 M C -1.276 175.137 176.300 0.188 0.000 1.192 466 M CA -0.981 54.460 55.300 0.236 0.000 0.886 466 M CB 2.356 35.149 32.600 0.321 0.000 1.710 466 M HN 0.146 nan 8.290 nan 0.000 0.457 467 V N 1.854 121.891 119.914 0.206 0.000 2.459 467 V HA 0.489 4.610 4.120 0.002 0.000 0.295 467 V C -0.672 175.557 176.094 0.226 0.000 1.029 467 V CA -0.714 61.736 62.300 0.251 0.000 0.874 467 V CB 1.730 33.756 31.823 0.338 0.000 0.985 467 V HN 0.803 nan 8.190 nan 0.000 0.438 468 N N 3.733 122.556 118.700 0.206 0.000 2.372 468 N HA 0.676 5.417 4.740 0.002 0.000 0.291 468 N C -1.246 174.377 175.510 0.188 0.000 1.024 468 N CA -0.384 52.703 53.050 0.062 0.000 0.873 468 N CB 1.423 39.941 38.487 0.053 0.000 1.206 468 N HN 0.659 nan 8.380 nan 0.000 0.486 469 Y N 0.207 120.530 120.300 0.038 0.000 2.713 469 Y HA 0.541 5.092 4.550 0.001 0.000 0.335 469 Y C -1.194 174.717 175.900 0.019 0.000 1.222 469 Y CA -1.213 56.903 58.100 0.027 0.000 1.061 469 Y CB 0.715 39.196 38.460 0.034 0.000 1.314 469 Y HN 0.212 nan 8.280 nan 0.000 0.453 470 I N 3.379 124.053 120.570 0.172 0.000 2.307 470 I HA 0.374 4.544 4.170 0.002 0.000 0.289 470 I C -0.689 175.504 176.117 0.127 0.000 1.021 470 I CA -0.360 60.987 61.300 0.078 0.000 1.224 470 I CB 0.810 38.845 38.000 0.057 0.000 1.376 470 I HN 0.403 nan 8.210 nan 0.000 0.470 471 L N 4.830 126.098 121.223 0.075 0.000 2.344 471 L HA 0.541 4.882 4.340 0.002 0.000 0.272 471 L C 0.203 177.088 176.870 0.025 0.000 1.035 471 L CA -0.491 54.397 54.840 0.079 0.000 0.807 471 L CB 1.828 43.932 42.059 0.075 0.000 1.237 471 L HN 0.486 nan 8.230 nan 0.000 0.442 472 S N 1.341 117.063 115.700 0.038 0.000 2.482 472 S HA 0.595 5.066 4.470 0.002 0.000 0.303 472 S C -2.507 172.120 174.600 0.045 0.000 1.091 472 S CA -1.452 56.759 58.200 0.019 0.000 1.057 472 S CB 1.693 64.919 63.200 0.043 0.000 1.031 472 S HN 0.235 nan 8.310 nan 0.000 0.485 473 P HA 0.388 nan 4.420 nan 0.000 0.269 473 P C -1.397 175.802 177.300 -0.169 0.000 1.217 473 P CA -0.108 62.921 63.100 -0.119 0.000 0.783 473 P CB 0.493 32.083 31.700 -0.184 0.000 0.898 474 A N 1.355 124.034 122.820 -0.236 0.000 2.574 474 A HA 0.638 4.959 4.320 0.002 0.000 0.297 474 A C -1.446 175.953 177.584 -0.307 0.000 1.062 474 A CA -0.481 51.437 52.037 -0.198 0.000 0.686 474 A CB 0.670 19.628 19.000 -0.070 0.000 1.285 474 A HN 0.275 nan 8.150 nan 0.000 0.403 475 F N 1.428 121.347 119.950 -0.053 0.000 2.396 475 F HA 0.611 5.139 4.527 0.002 0.000 0.343 475 F C 1.163 176.970 175.800 0.012 0.000 1.104 475 F CA 0.384 58.369 58.000 -0.026 0.000 1.161 475 F CB 1.317 40.269 39.000 -0.080 0.000 1.146 475 F HN 0.493 nan 8.300 nan 0.000 0.522 476 R N 1.827 122.458 120.500 0.218 0.000 2.750 476 R HA 0.284 4.625 4.340 0.002 0.000 0.281 476 R C -1.348 175.052 176.300 0.166 0.000 0.972 476 R CA -1.241 54.951 56.100 0.154 0.000 0.912 476 R CB 2.033 32.386 30.300 0.088 0.000 1.187 476 R HN 0.534 nan 8.270 nan 0.000 0.464 477 Y N 2.485 122.813 120.300 0.047 0.000 2.480 477 Y HA -0.052 4.499 4.550 0.002 0.000 0.338 477 Y C 0.197 176.102 175.900 0.009 0.000 1.220 477 Y CA 0.914 59.030 58.100 0.026 0.000 1.430 477 Y CB 0.705 39.165 38.460 -0.000 0.000 1.311 477 Y HN 0.450 nan 8.280 nan 0.000 0.575 478 Q N 5.686 125.241 119.800 -0.409 0.000 2.421 478 Q HA 0.572 4.913 4.340 0.002 0.000 0.280 478 Q C -2.977 172.848 176.000 -0.291 0.000 1.085 478 Q CA -2.498 53.173 55.803 -0.220 0.000 0.807 478 Q CB 2.095 30.733 28.738 -0.166 0.000 1.405 478 Q HN 0.343 nan 8.270 nan 0.000 0.419 479 P HA 0.010 nan 4.420 nan 0.000 0.267 479 P C -0.739 176.331 177.300 -0.383 0.000 1.200 479 P CA 0.033 63.007 63.100 -0.211 0.000 0.772 479 P CB 0.419 32.012 31.700 -0.177 0.000 0.855 480 D N 3.842 123.916 120.400 -0.544 0.000 2.493 480 D HA -0.000 4.641 4.640 0.002 0.000 0.240 480 D C -0.963 174.733 176.300 -1.005 0.000 1.142 480 D CA -0.910 52.495 54.000 -0.991 0.000 0.872 480 D CB 0.251 40.065 40.800 -1.643 0.000 1.173 480 D HN 0.307 nan 8.370 nan 0.000 0.467 481 P HA -0.029 nan 4.420 nan 0.000 0.230 481 P C 0.158 177.116 177.300 -0.569 0.000 1.158 481 P CA 0.513 63.228 63.100 -0.642 0.000 0.769 481 P CB 0.049 31.386 31.700 -0.606 0.000 0.807 482 W N 0.000 120.877 121.300 -0.705 0.000 2.388 482 W HA 0.000 4.661 4.660 0.001 0.000 0.303 482 W CA 0.000 57.080 57.345 -0.441 0.000 1.226 482 W CB 0.000 29.162 29.460 -0.497 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535