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 3n6b_1_B DATA FIRST_RESID 69 DATA SEQUENCE KFPRVKNWEL GSITYDTLCA QSQQDGPCTP RRCLGSLVLP XXXXXXXXXX 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 LCDPSRYNIL 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 0.000 176.377 176.600 -0.372 0.000 0.988 69 K CA 0.000 56.118 56.287 -0.281 0.000 0.838 69 K CB 0.000 32.315 32.500 -0.308 0.000 1.064 70 F N 4.059 124.019 119.950 0.017 0.000 2.411 70 F HA 0.393 4.922 4.527 0.002 0.000 0.355 70 F C -2.125 173.767 175.800 0.154 0.000 1.117 70 F CA -1.892 56.140 58.000 0.054 0.000 1.139 70 F CB 0.780 39.799 39.000 0.032 0.000 1.120 70 F HN 0.050 nan 8.300 nan 0.000 0.493 71 P HA 0.235 nan 4.420 nan 0.000 0.280 71 P C -0.582 176.803 177.300 0.141 0.000 1.244 71 P CA -0.665 62.550 63.100 0.192 0.000 0.784 71 P CB 0.779 32.544 31.700 0.109 0.000 0.913 72 R N 2.496 123.015 120.500 0.031 0.000 2.216 72 R HA 0.335 4.676 4.340 0.002 0.000 0.332 72 R C -1.068 175.136 176.300 -0.162 0.000 1.056 72 R CA -0.372 55.563 56.100 -0.274 0.000 0.901 72 R CB 0.236 30.461 30.300 -0.124 0.000 1.039 72 R HN 0.266 nan 8.270 nan 0.000 0.456 73 V N 5.640 125.426 119.914 -0.215 0.000 2.326 73 V HA 0.264 4.385 4.120 0.002 0.000 0.281 73 V C -0.064 175.960 176.094 -0.116 0.000 1.015 73 V CA -0.745 61.506 62.300 -0.081 0.000 0.823 73 V CB 1.185 32.997 31.823 -0.019 0.000 1.009 73 V HN 0.644 nan 8.190 nan 0.000 0.436 74 K N 4.447 124.795 120.400 -0.086 0.000 2.138 74 K HA 0.380 4.701 4.320 0.002 0.000 0.263 74 K C -0.248 176.300 176.600 -0.087 0.000 0.965 74 K CA -0.634 55.544 56.287 -0.181 0.000 0.868 74 K CB 1.375 33.650 32.500 -0.375 0.000 1.083 74 K HN 0.688 nan 8.250 nan 0.000 0.443 75 N N 3.523 122.173 118.700 -0.083 0.000 2.514 75 N HA 0.038 4.779 4.740 0.002 0.000 0.277 75 N C -0.383 175.089 175.510 -0.065 0.000 1.126 75 N CA -0.156 52.921 53.050 0.044 0.000 0.978 75 N CB 0.502 39.032 38.487 0.072 0.000 1.106 75 N HN 0.717 nan 8.380 nan 0.000 0.461 76 W N 1.522 122.883 121.300 0.103 0.000 3.114 76 W HA 0.252 4.913 4.660 0.002 0.000 0.279 76 W C 1.947 178.509 176.519 0.071 0.000 1.277 76 W CA -0.303 57.096 57.345 0.091 0.000 1.630 76 W CB 0.429 29.962 29.460 0.120 0.000 1.087 76 W HN 0.665 nan 8.180 nan 0.000 0.637 77 E N 0.027 120.363 120.200 0.227 0.000 2.447 77 E HA 0.039 4.391 4.350 0.002 0.000 0.195 77 E C 1.255 177.884 176.600 0.048 0.000 1.028 77 E CA 0.672 57.119 56.400 0.078 0.000 0.876 77 E CB 0.237 29.944 29.700 0.013 0.000 0.885 77 E HN 0.262 nan 8.360 nan 0.000 0.500 78 L N -1.398 119.847 121.223 0.038 0.000 3.515 78 L HA 0.288 4.629 4.340 0.002 0.000 0.322 78 L C 1.130 177.975 176.870 -0.042 0.000 1.225 78 L CA 0.254 55.096 54.840 0.003 0.000 1.104 78 L CB 1.128 43.196 42.059 0.015 0.000 1.506 78 L HN 0.242 nan 8.230 nan 0.000 0.624 79 G N 1.385 110.129 108.800 -0.095 0.000 2.216 79 G HA2 -0.371 3.590 3.960 0.002 0.000 0.269 79 G HA3 -0.371 3.590 3.960 0.002 0.000 0.269 79 G C 0.488 175.283 174.900 -0.175 0.000 0.981 79 G CA 0.846 45.838 45.100 -0.181 0.000 0.658 79 G HN 0.539 nan 8.290 nan 0.000 0.539 80 S N -0.425 115.201 115.700 -0.123 0.000 2.531 80 S HA 0.647 5.118 4.470 0.002 0.000 0.279 80 S C 0.039 174.559 174.600 -0.134 0.000 1.305 80 S CA -0.506 57.635 58.200 -0.099 0.000 1.058 80 S CB 1.500 64.670 63.200 -0.051 0.000 0.899 80 S HN 0.549 nan 8.310 nan 0.000 0.493 81 I N 3.331 123.823 120.570 -0.131 0.000 2.411 81 I HA 0.346 4.517 4.170 0.002 0.000 0.284 81 I C 0.544 176.529 176.117 -0.220 0.000 1.012 81 I CA -0.375 60.807 61.300 -0.196 0.000 1.119 81 I CB 2.018 39.902 38.000 -0.193 0.000 1.261 81 I HN 0.942 nan 8.210 nan 0.000 0.448 82 T N 2.535 116.922 114.554 -0.279 0.000 2.870 82 T HA 0.622 4.974 4.350 0.002 0.000 0.277 82 T C -0.963 173.375 174.700 -0.604 0.000 1.000 82 T CA -0.534 61.404 62.100 -0.269 0.000 0.982 82 T CB 1.544 70.363 68.868 -0.082 0.000 1.249 82 T HN 0.264 nan 8.240 nan 0.000 0.589 83 Y N -0.176 120.131 120.300 0.012 0.000 2.391 83 Y HA 0.465 5.016 4.550 0.002 0.000 0.341 83 Y C -0.282 175.643 175.900 0.042 0.000 0.965 83 Y CA -1.028 57.090 58.100 0.031 0.000 1.067 83 Y CB 1.959 40.419 38.460 -0.001 0.000 1.199 83 Y HN 0.681 nan 8.280 nan 0.000 0.450 84 D N 1.670 122.196 120.400 0.210 0.000 2.317 84 D HA 0.153 4.795 4.640 0.002 0.000 0.234 84 D C 0.547 176.973 176.300 0.211 0.000 1.112 84 D CA -0.017 54.085 54.000 0.171 0.000 0.840 84 D CB 1.439 42.338 40.800 0.164 0.000 1.078 84 D HN 0.764 nan 8.370 nan 0.000 0.486 85 T N 0.984 115.619 114.554 0.135 0.000 3.010 85 T HA -0.002 4.349 4.350 0.002 0.000 0.257 85 T C 1.703 176.466 174.700 0.106 0.000 1.020 85 T CA -0.276 61.918 62.100 0.157 0.000 0.938 85 T CB 0.152 68.944 68.868 -0.128 0.000 1.049 85 T HN 0.240 nan 8.240 nan 0.000 0.522 86 L N 2.204 123.456 121.223 0.048 0.000 2.156 86 L HA 0.096 4.437 4.340 0.002 0.000 0.208 86 L C 2.519 179.299 176.870 -0.150 0.000 1.095 86 L CA 1.029 55.885 54.840 0.028 0.000 0.770 86 L CB -0.922 41.214 42.059 0.129 0.000 0.914 86 L HN 0.552 nan 8.230 nan 0.000 0.439 87 C N -0.228 118.760 119.300 -0.520 0.000 2.353 87 C HA -0.303 4.158 4.460 0.002 0.000 0.272 87 C C 2.854 177.629 174.990 -0.358 0.000 1.165 87 C CA 0.674 59.117 59.018 -0.958 0.000 1.786 87 C CB -2.343 24.896 27.740 -0.835 0.000 2.071 87 C HN 0.657 nan 8.230 nan 0.000 0.451 88 A N 0.362 123.094 122.820 -0.147 0.000 2.139 88 A HA -0.177 4.144 4.320 0.002 0.000 0.221 88 A C 2.173 179.744 177.584 -0.022 0.000 1.159 88 A CA 1.843 53.845 52.037 -0.060 0.000 0.662 88 A CB -0.477 18.540 19.000 0.028 0.000 0.796 88 A HN 0.770 nan 8.150 nan 0.000 0.463 89 Q N 0.026 119.819 119.800 -0.010 0.000 2.472 89 Q HA 0.047 4.388 4.340 0.002 0.000 0.208 89 Q C 0.729 176.759 176.000 0.050 0.000 0.958 89 Q CA 0.438 56.260 55.803 0.032 0.000 0.932 89 Q CB -0.506 28.265 28.738 0.057 0.000 1.007 89 Q HN 0.497 nan 8.270 nan 0.000 0.508 90 S N 0.980 116.700 115.700 0.033 0.000 2.481 90 S HA 0.080 4.551 4.470 0.002 0.000 0.276 90 S C 0.898 175.523 174.600 0.042 0.000 1.247 90 S CA -0.329 57.915 58.200 0.073 0.000 1.053 90 S CB 0.675 63.945 63.200 0.117 0.000 0.925 90 S HN 0.110 nan 8.310 nan 0.000 0.491 91 Q N 3.072 122.903 119.800 0.052 0.000 1.994 91 Q HA 0.124 4.465 4.340 0.002 0.000 0.197 91 Q C 0.349 176.370 176.000 0.036 0.000 0.981 91 Q CA 0.553 56.380 55.803 0.039 0.000 0.838 91 Q CB -0.730 28.035 28.738 0.045 0.000 0.904 91 Q HN 0.730 nan 8.270 nan 0.000 0.460 92 Q N 2.145 121.969 119.800 0.041 0.000 2.368 92 Q HA -0.082 4.259 4.340 0.002 0.000 0.331 92 Q C -0.847 175.178 176.000 0.041 0.000 1.086 92 Q CA 0.629 56.453 55.803 0.036 0.000 1.031 92 Q CB 0.329 29.087 28.738 0.034 0.000 1.125 92 Q HN 0.143 nan 8.270 nan 0.000 0.389 93 D N 1.088 121.507 120.400 0.032 0.000 2.277 93 D HA 0.519 5.161 4.640 0.002 0.000 0.250 93 D C 0.122 176.442 176.300 0.033 0.000 1.032 93 D CA -0.194 53.825 54.000 0.032 0.000 0.947 93 D CB 1.559 42.372 40.800 0.021 0.000 1.159 93 D HN 0.622 nan 8.370 nan 0.000 0.460 94 G N -0.118 108.704 108.800 0.036 0.000 2.990 94 G HA2 0.460 4.421 3.960 0.002 0.000 0.208 94 G HA3 0.460 4.421 3.960 0.002 0.000 0.208 94 G C -1.624 173.294 174.900 0.029 0.000 1.334 94 G CA -0.550 44.570 45.100 0.033 0.000 1.024 94 G HN 0.333 nan 8.290 nan 0.000 0.574 95 P HA 0.170 nan 4.420 nan 0.000 0.217 95 P C 0.551 177.866 177.300 0.025 0.000 1.153 95 P CA 0.005 63.121 63.100 0.027 0.000 0.843 95 P CB -0.033 31.686 31.700 0.032 0.000 0.794 96 C N 1.584 120.901 119.300 0.028 0.000 2.550 96 C HA 0.310 4.771 4.460 0.002 0.000 0.406 96 C C 1.227 176.228 174.990 0.018 0.000 1.366 96 C CA 0.499 59.532 59.018 0.024 0.000 1.712 96 C CB -1.214 26.543 27.740 0.029 0.000 2.613 96 C HN 0.484 nan 8.230 nan 0.000 0.608 97 T N -0.150 114.411 114.554 0.012 0.000 2.865 97 T HA 0.498 4.850 4.350 0.002 0.000 0.294 97 T C -2.165 172.537 174.700 0.004 0.000 1.119 97 T CA -1.201 60.904 62.100 0.007 0.000 1.007 97 T CB 1.528 70.400 68.868 0.006 0.000 1.225 97 T HN 0.278 nan 8.240 nan 0.000 0.515 98 P HA -0.020 nan 4.420 nan 0.000 0.216 98 P C 1.581 178.881 177.300 -0.001 0.000 1.150 98 P CA 0.770 63.870 63.100 -0.001 0.000 0.837 98 P CB 0.066 31.763 31.700 -0.004 0.000 0.786 99 R N 0.102 120.602 120.500 0.000 0.000 2.073 99 R HA -0.097 4.244 4.340 0.002 0.000 0.234 99 R C 0.727 177.028 176.300 0.001 0.000 1.134 99 R CA 1.156 57.256 56.100 0.000 0.000 0.952 99 R CB 0.050 30.350 30.300 0.001 0.000 0.850 99 R HN 0.103 nan 8.270 nan 0.000 0.433 100 R N 0.145 120.646 120.500 0.003 0.000 2.707 100 R HA 0.257 4.598 4.340 0.002 0.000 0.272 100 R C -1.683 174.621 176.300 0.007 0.000 1.011 100 R CA -0.788 55.314 56.100 0.003 0.000 0.893 100 R CB 0.450 30.753 30.300 0.005 0.000 1.233 100 R HN 0.161 nan 8.270 nan 0.000 0.464 101 C N 2.956 122.260 119.300 0.006 0.000 2.382 101 C HA 0.678 5.139 4.460 0.002 0.000 0.327 101 C C -0.554 174.447 174.990 0.018 0.000 1.250 101 C CA -0.676 58.349 59.018 0.012 0.000 1.707 101 C CB 0.018 27.761 27.740 0.006 0.000 2.272 101 C HN 0.674 nan 8.230 nan 0.000 0.506 102 L N 6.449 127.689 121.223 0.027 0.000 3.030 102 L HA 0.381 4.722 4.340 0.002 0.000 0.252 102 L C 1.577 178.478 176.870 0.053 0.000 1.316 102 L CA 0.532 55.395 54.840 0.038 0.000 0.975 102 L CB 0.138 42.218 42.059 0.036 0.000 1.357 102 L HN 1.086 nan 8.230 nan 0.000 0.534 103 G N -0.253 108.580 108.800 0.056 0.000 2.402 103 G HA2 -0.227 3.734 3.960 0.002 0.000 0.216 103 G HA3 -0.227 3.734 3.960 0.002 0.000 0.216 103 G C 1.538 176.508 174.900 0.117 0.000 1.162 103 G CA 1.044 46.189 45.100 0.076 0.000 0.777 103 G HN 0.529 nan 8.290 nan 0.000 0.539 104 S N 0.399 116.171 115.700 0.120 0.000 2.440 104 S HA 0.064 4.535 4.470 0.002 0.000 0.238 104 S C 1.204 175.912 174.600 0.181 0.000 1.010 104 S CA 0.105 58.401 58.200 0.160 0.000 0.972 104 S CB -0.451 62.815 63.200 0.110 0.000 0.774 104 S HN 0.187 nan 8.310 nan 0.000 0.501 105 L N 2.280 123.583 121.223 0.132 0.000 2.499 105 L HA 0.087 4.428 4.340 0.002 0.000 0.273 105 L C 1.583 178.557 176.870 0.173 0.000 1.195 105 L CA -0.243 54.673 54.840 0.126 0.000 0.882 105 L CB 0.418 42.526 42.059 0.082 0.000 1.133 105 L HN 0.094 nan 8.230 nan 0.000 0.483 106 V N 4.485 124.522 119.914 0.204 0.000 2.358 106 V HA -0.165 3.956 4.120 0.002 0.000 0.246 106 V C 0.570 176.783 176.094 0.197 0.000 1.047 106 V CA 1.536 64.006 62.300 0.283 0.000 1.035 106 V CB -0.419 31.578 31.823 0.289 0.000 0.658 106 V HN 0.715 nan 8.190 nan 0.000 0.452 107 L N -3.668 117.624 121.223 0.115 0.000 2.415 107 L HA 0.778 5.120 4.340 0.002 0.000 0.256 107 L C -2.283 174.625 176.870 0.063 0.000 1.010 107 L CA -1.995 52.906 54.840 0.102 0.000 0.826 107 L CB -0.511 41.553 42.059 0.009 0.000 1.405 107 L HN -0.169 nan 8.230 nan 0.000 0.410 122 A N -0.170 122.653 122.820 0.004 0.000 1.821 122 A HA -0.117 4.204 4.320 0.002 0.000 0.215 122 A C 1.624 179.209 177.584 0.002 0.000 1.214 122 A CA 1.997 54.035 52.037 0.003 0.000 0.608 122 A CB -0.963 18.037 19.000 0.000 0.000 0.862 122 A HN 0.675 nan 8.150 nan 0.000 0.448 123 E N -0.435 119.764 120.200 -0.002 0.000 2.267 123 E HA -0.226 4.125 4.350 0.002 0.000 0.197 123 E C 2.165 178.764 176.600 -0.001 0.000 0.998 123 E CA 0.995 57.391 56.400 -0.006 0.000 0.830 123 E CB -0.108 29.588 29.700 -0.006 0.000 0.751 123 E HN 0.706 nan 8.360 nan 0.000 0.491 124 Q N 1.083 120.887 119.800 0.006 0.000 2.167 124 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 124 Q C 2.302 178.314 176.000 0.021 0.000 0.970 124 Q CA 0.801 56.611 55.803 0.012 0.000 0.855 124 Q CB -0.071 28.675 28.738 0.013 0.000 0.911 124 Q HN 0.311 nan 8.270 nan 0.000 0.438 125 L N 0.974 122.211 121.223 0.023 0.000 2.046 125 L HA -0.137 4.204 4.340 0.002 0.000 0.208 125 L C 2.302 179.188 176.870 0.027 0.000 1.077 125 L CA 1.470 56.336 54.840 0.043 0.000 0.747 125 L CB -0.921 41.172 42.059 0.056 0.000 0.896 125 L HN 0.324 nan 8.230 nan 0.000 0.432 126 L N -0.516 120.702 121.223 -0.009 0.000 2.351 126 L HA -0.189 4.152 4.340 0.002 0.000 0.220 126 L C 2.525 179.378 176.870 -0.029 0.000 1.127 126 L CA 1.756 56.565 54.840 -0.053 0.000 0.786 126 L CB -0.495 41.531 42.059 -0.056 0.000 0.914 126 L HN 0.681 nan 8.230 nan 0.000 0.443 127 S N -2.300 113.404 115.700 0.006 0.000 2.427 127 S HA -0.104 4.367 4.470 0.002 0.000 0.224 127 S C 1.847 176.481 174.600 0.057 0.000 1.047 127 S CA 0.393 58.606 58.200 0.023 0.000 0.953 127 S CB -0.266 62.947 63.200 0.022 0.000 0.824 127 S HN 0.534 nan 8.310 nan 0.000 0.502 128 Q N 1.493 121.336 119.800 0.071 0.000 2.096 128 Q HA 0.026 4.367 4.340 0.002 0.000 0.204 128 Q C 2.563 178.668 176.000 0.176 0.000 0.982 128 Q CA 1.734 57.606 55.803 0.115 0.000 0.850 128 Q CB -0.667 28.131 28.738 0.100 0.000 0.901 128 Q HN 0.752 nan 8.270 nan 0.000 0.422 129 A N 1.165 124.065 122.820 0.135 0.000 1.849 129 A HA -0.295 4.026 4.320 0.002 0.000 0.217 129 A C 1.966 179.643 177.584 0.155 0.000 1.202 129 A CA 1.797 53.912 52.037 0.130 0.000 0.629 129 A CB -0.771 18.104 19.000 -0.208 0.000 0.834 129 A HN 0.272 nan 8.150 nan 0.000 0.447 130 R N -0.703 119.825 120.500 0.046 0.000 2.196 130 R HA -0.289 4.052 4.340 0.002 0.000 0.234 130 R C 1.993 178.363 176.300 0.115 0.000 1.113 130 R CA 2.479 58.607 56.100 0.046 0.000 0.899 130 R CB -0.736 29.573 30.300 0.014 0.000 0.863 130 R HN 0.592 nan 8.270 nan 0.000 0.430 131 D N -1.014 119.461 120.400 0.125 0.000 2.228 131 D HA -0.193 4.448 4.640 0.002 0.000 0.203 131 D C 1.542 177.958 176.300 0.195 0.000 0.988 131 D CA 0.990 55.075 54.000 0.140 0.000 0.864 131 D CB -0.094 40.779 40.800 0.123 0.000 0.928 131 D HN 0.284 nan 8.370 nan 0.000 0.469 132 F N 0.142 120.177 119.950 0.142 0.000 2.325 132 F HA -0.018 4.510 4.527 0.002 0.000 0.299 132 F C 1.692 177.637 175.800 0.242 0.000 1.090 132 F CA 0.725 58.844 58.000 0.198 0.000 1.392 132 F CB 0.110 39.229 39.000 0.198 0.000 1.053 132 F HN -0.043 nan 8.300 nan 0.000 0.521 133 I N 0.541 121.171 120.570 0.100 0.000 2.716 133 I HA -0.166 4.005 4.170 0.002 0.000 0.259 133 I C 1.713 177.995 176.117 0.276 0.000 1.172 133 I CA 0.660 62.050 61.300 0.149 0.000 1.478 133 I CB -1.441 36.675 38.000 0.193 0.000 1.104 133 I HN 0.203 nan 8.210 nan 0.000 0.439 134 N N 1.144 119.983 118.700 0.231 0.000 2.109 134 N HA -0.148 4.593 4.740 0.002 0.000 0.188 134 N C 1.721 177.239 175.510 0.013 0.000 1.034 134 N CA 0.956 54.157 53.050 0.252 0.000 0.846 134 N CB -0.463 38.128 38.487 0.173 0.000 1.010 134 N HN 0.427 nan 8.380 nan 0.000 0.425 135 Q N 0.244 120.030 119.800 -0.024 0.000 2.103 135 Q HA -0.266 4.075 4.340 0.002 0.000 0.213 135 Q C 1.955 177.763 176.000 -0.320 0.000 1.008 135 Q CA 1.945 57.703 55.803 -0.075 0.000 0.879 135 Q CB -0.574 28.179 28.738 0.025 0.000 0.946 135 Q HN 0.441 nan 8.270 nan 0.000 0.413 136 Y N 0.129 120.024 120.300 -0.676 0.000 2.053 136 Y HA -0.313 4.238 4.550 0.002 0.000 0.277 136 Y C 1.947 177.419 175.900 -0.714 0.000 1.159 136 Y CA 1.929 59.395 58.100 -1.056 0.000 1.125 136 Y CB -0.723 37.240 38.460 -0.828 0.000 0.969 136 Y HN 0.122 nan 8.280 nan 0.000 0.492 137 Y N -0.390 119.611 120.300 -0.498 0.000 2.457 137 Y HA -0.111 4.440 4.550 0.002 0.000 0.292 137 Y C 2.629 178.241 175.900 -0.480 0.000 1.125 137 Y CA 1.290 59.079 58.100 -0.519 0.000 1.254 137 Y CB -0.334 37.949 38.460 -0.296 0.000 1.012 137 Y HN 0.084 nan 8.280 nan 0.000 0.555 138 S N -0.723 114.804 115.700 -0.289 0.000 2.447 138 S HA -0.213 4.258 4.470 0.002 0.000 0.233 138 S C 2.234 176.692 174.600 -0.236 0.000 1.006 138 S CA 1.150 59.215 58.200 -0.225 0.000 0.957 138 S CB -0.514 62.591 63.200 -0.158 0.000 0.773 138 S HN 0.603 nan 8.310 nan 0.000 0.507 139 S N 2.432 117.900 115.700 -0.386 0.000 2.345 139 S HA -0.019 4.452 4.470 0.002 0.000 0.220 139 S C 0.974 175.393 174.600 -0.302 0.000 1.031 139 S CA 0.384 58.387 58.200 -0.327 0.000 0.996 139 S CB -0.872 61.973 63.200 -0.592 0.000 0.882 139 S HN 0.625 nan 8.310 nan 0.000 0.445 140 I N -1.163 119.126 120.570 -0.468 0.000 3.021 140 I HA 0.510 4.681 4.170 0.002 0.000 0.303 140 I C 1.501 177.494 176.117 -0.207 0.000 1.044 140 I CA -0.971 60.133 61.300 -0.326 0.000 1.266 140 I CB 0.470 38.217 38.000 -0.420 0.000 1.447 140 I HN -0.074 nan 8.210 nan 0.000 0.593 141 K N 1.343 121.665 120.400 -0.130 0.000 2.052 141 K HA -0.134 4.187 4.320 0.002 0.000 0.215 141 K C 1.203 177.753 176.600 -0.084 0.000 1.053 141 K CA 1.781 58.016 56.287 -0.087 0.000 0.934 141 K CB -0.248 32.218 32.500 -0.056 0.000 0.717 141 K HN 0.517 nan 8.250 nan 0.000 0.450 142 R N 1.413 121.881 120.500 -0.053 0.000 4.825 142 R HA 0.010 4.351 4.340 0.002 0.000 0.189 142 R C 0.064 176.333 176.300 -0.052 0.000 2.283 142 R CA 0.105 56.210 56.100 0.009 0.000 1.847 142 R CB -1.152 29.246 30.300 0.164 0.000 1.229 142 R HN 0.034 nan 8.270 nan 0.000 0.742 143 S N 0.265 115.886 115.700 -0.132 0.000 2.560 143 S HA 0.201 4.672 4.470 0.002 0.000 0.284 143 S C 1.272 175.706 174.600 -0.278 0.000 1.327 143 S CA 0.415 58.473 58.200 -0.236 0.000 1.055 143 S CB 0.510 63.610 63.200 -0.167 0.000 0.868 143 S HN 0.760 nan 8.310 nan 0.000 0.506 144 G N 3.404 111.901 108.800 -0.506 0.000 2.451 144 G HA2 -0.259 3.702 3.960 0.002 0.000 0.296 144 G HA3 -0.259 3.702 3.960 0.002 0.000 0.296 144 G C 0.494 175.392 174.900 -0.003 0.000 0.922 144 G CA 0.883 45.864 45.100 -0.198 0.000 1.074 144 G HN 1.108 nan 8.290 nan 0.000 0.509 145 S N -1.820 113.859 115.700 -0.034 0.000 4.337 145 S HA 0.512 4.984 4.470 0.002 0.000 0.207 145 S C 1.194 175.770 174.600 -0.040 0.000 1.031 145 S CA 0.275 58.452 58.200 -0.039 0.000 1.792 145 S CB 0.645 63.809 63.200 -0.059 0.000 0.767 145 S HN 0.151 nan 8.310 nan 0.000 0.736 146 Q N -0.303 119.460 119.800 -0.061 0.000 2.280 146 Q HA 0.463 4.804 4.340 0.002 0.000 0.244 146 Q C 1.594 177.553 176.000 -0.068 0.000 0.847 146 Q CA 0.712 56.483 55.803 -0.053 0.000 0.945 146 Q CB 0.912 29.635 28.738 -0.025 0.000 1.115 146 Q HN 0.717 nan 8.270 nan 0.000 0.513 147 A N -0.208 122.551 122.820 -0.102 0.000 2.055 147 A HA -0.035 4.286 4.320 0.002 0.000 0.205 147 A C 1.699 179.050 177.584 -0.390 0.000 1.235 147 A CA 0.264 52.241 52.037 -0.100 0.000 0.822 147 A CB -0.569 18.503 19.000 0.119 0.000 0.903 147 A HN 0.331 nan 8.150 nan 0.000 0.473 148 H N -0.231 118.228 119.070 -1.018 0.000 2.518 148 H HA -0.112 4.446 4.556 0.002 0.000 0.292 148 H C 1.777 176.840 175.328 -0.442 0.000 1.068 148 H CA 1.402 56.764 56.048 -1.144 0.000 1.275 148 H CB 0.242 29.445 29.762 -0.932 0.000 1.375 148 H HN 0.460 nan 8.280 nan 0.000 0.563 149 E N 0.957 120.985 120.200 -0.288 0.000 2.001 149 E HA -0.146 4.205 4.350 0.002 0.000 0.193 149 E C 2.174 178.667 176.600 -0.178 0.000 0.994 149 E CA 1.461 57.745 56.400 -0.193 0.000 0.815 149 E CB -0.113 29.523 29.700 -0.108 0.000 0.770 149 E HN 0.794 nan 8.360 nan 0.000 0.453 150 E N 0.268 120.393 120.200 -0.124 0.000 2.385 150 E HA -0.113 4.238 4.350 0.002 0.000 0.194 150 E C 2.060 178.623 176.600 -0.062 0.000 1.013 150 E CA 0.255 56.609 56.400 -0.078 0.000 0.866 150 E CB -0.088 29.589 29.700 -0.038 0.000 0.832 150 E HN -0.068 nan 8.360 nan 0.000 0.500 151 R N 1.334 121.794 120.500 -0.065 0.000 2.073 151 R HA 0.003 4.344 4.340 0.002 0.000 0.234 151 R C 2.331 178.613 176.300 -0.031 0.000 1.134 151 R CA 1.079 57.188 56.100 0.015 0.000 0.952 151 R CB -0.826 29.573 30.300 0.164 0.000 0.850 151 R HN 0.247 nan 8.270 nan 0.000 0.433 152 L N 0.570 121.715 121.223 -0.130 0.000 2.556 152 L HA -0.200 4.141 4.340 0.002 0.000 0.230 152 L C 1.662 178.460 176.870 -0.120 0.000 1.163 152 L CA 0.996 55.742 54.840 -0.156 0.000 0.819 152 L CB -0.135 41.759 42.059 -0.275 0.000 0.939 152 L HN 0.278 nan 8.230 nan 0.000 0.452 153 Q N -0.872 118.873 119.800 -0.091 0.000 2.226 153 Q HA -0.063 4.278 4.340 0.002 0.000 0.199 153 Q C 1.982 177.954 176.000 -0.046 0.000 0.945 153 Q CA 0.859 56.622 55.803 -0.067 0.000 0.861 153 Q CB 0.107 28.812 28.738 -0.055 0.000 0.953 153 Q HN 0.398 nan 8.270 nan 0.000 0.490 154 E N -0.450 119.735 120.200 -0.025 0.000 2.118 154 E HA -0.156 4.195 4.350 0.002 0.000 0.195 154 E C 1.789 178.379 176.600 -0.017 0.000 0.992 154 E CA 1.344 57.745 56.400 0.001 0.000 0.804 154 E CB 0.074 29.796 29.700 0.037 0.000 0.741 154 E HN 0.095 nan 8.360 nan 0.000 0.458 155 V N 1.490 121.362 119.914 -0.070 0.000 2.283 155 V HA -0.213 3.908 4.120 0.002 0.000 0.243 155 V C 2.163 178.164 176.094 -0.155 0.000 1.039 155 V CA 1.496 63.685 62.300 -0.184 0.000 1.016 155 V CB -0.459 31.162 31.823 -0.338 0.000 0.650 155 V HN 0.190 nan 8.190 nan 0.000 0.449 156 E N 0.690 120.819 120.200 -0.118 0.000 2.095 156 E HA -0.348 4.003 4.350 0.002 0.000 0.212 156 E C 2.343 178.907 176.600 -0.060 0.000 1.044 156 E CA 2.030 58.379 56.400 -0.085 0.000 0.857 156 E CB -0.742 28.917 29.700 -0.069 0.000 0.764 156 E HN 0.570 nan 8.360 nan 0.000 0.462 157 A N 1.196 123.990 122.820 -0.043 0.000 1.851 157 A HA -0.253 4.068 4.320 0.002 0.000 0.216 157 A C 2.141 179.715 177.584 -0.015 0.000 1.195 157 A CA 1.974 53.999 52.037 -0.021 0.000 0.622 157 A CB -0.657 18.338 19.000 -0.008 0.000 0.831 157 A HN 0.298 nan 8.150 nan 0.000 0.444 158 E N -0.675 119.518 120.200 -0.012 0.000 2.208 158 E HA -0.068 4.283 4.350 0.002 0.000 0.193 158 E C 1.810 178.412 176.600 0.003 0.000 0.988 158 E CA 1.057 57.463 56.400 0.011 0.000 0.828 158 E CB 0.005 29.735 29.700 0.049 0.000 0.763 158 E HN 0.424 nan 8.360 nan 0.000 0.478 159 V N 0.503 120.404 119.914 -0.022 0.000 2.649 159 V HA -0.079 4.042 4.120 0.002 0.000 0.248 159 V C 2.298 178.383 176.094 -0.016 0.000 1.054 159 V CA 1.175 63.467 62.300 -0.014 0.000 1.073 159 V CB -0.365 31.435 31.823 -0.039 0.000 0.699 159 V HN 0.273 nan 8.190 nan 0.000 0.463 160 A N 1.457 124.262 122.820 -0.024 0.000 1.859 160 A HA -0.281 4.040 4.320 0.002 0.000 0.217 160 A C 2.585 180.164 177.584 -0.008 0.000 1.198 160 A CA 3.022 55.048 52.037 -0.018 0.000 0.629 160 A CB -0.909 18.078 19.000 -0.021 0.000 0.830 160 A HN 0.672 nan 8.150 nan 0.000 0.446 161 S N -1.614 114.084 115.700 -0.004 0.000 2.371 161 S HA -0.074 4.397 4.470 0.002 0.000 0.221 161 S C 1.761 176.364 174.600 0.005 0.000 1.036 161 S CA 1.738 59.940 58.200 0.003 0.000 0.965 161 S CB -0.843 62.361 63.200 0.007 0.000 0.845 161 S HN 0.906 nan 8.310 nan 0.000 0.475 162 T N -2.700 111.857 114.554 0.006 0.000 3.092 162 T HA 0.487 4.839 4.350 0.002 0.000 0.258 162 T C 1.425 176.126 174.700 0.001 0.000 1.031 162 T CA 0.707 62.812 62.100 0.007 0.000 0.925 162 T CB -0.187 68.689 68.868 0.013 0.000 1.036 162 T HN 1.262 nan 8.240 nan 0.000 0.544 163 G N 0.478 109.279 108.800 0.002 0.000 2.187 163 G HA2 -0.200 3.761 3.960 0.002 0.000 0.261 163 G HA3 -0.200 3.761 3.960 0.002 0.000 0.261 163 G C 0.177 175.083 174.900 0.009 0.000 1.000 163 G CA 0.594 45.696 45.100 0.004 0.000 0.718 163 G HN 1.246 nan 8.290 nan 0.000 0.519 164 T N -1.159 113.398 114.554 0.005 0.000 3.225 164 T HA 0.536 4.887 4.350 0.002 0.000 0.356 164 T C -0.611 174.058 174.700 -0.051 0.000 1.460 164 T CA 0.092 62.189 62.100 -0.004 0.000 1.126 164 T CB 0.965 69.781 68.868 -0.086 0.000 1.321 164 T HN 1.394 nan 8.240 nan 0.000 0.478 165 Y N 2.052 122.190 120.300 -0.270 0.000 2.699 165 Y HA 0.905 5.456 4.550 0.002 0.000 0.326 165 Y C -0.430 175.169 175.900 -0.501 0.000 1.141 165 Y CA -1.214 56.678 58.100 -0.346 0.000 1.246 165 Y CB 0.551 38.932 38.460 -0.132 0.000 1.426 165 Y HN 0.796 nan 8.280 nan 0.000 0.559 166 H N -0.372 118.674 119.070 -0.040 0.000 2.747 166 H HA 0.627 5.185 4.556 0.002 0.000 0.371 166 H C -1.118 174.175 175.328 -0.058 0.000 1.161 166 H CA -0.971 54.992 56.048 -0.141 0.000 1.167 166 H CB 2.005 31.742 29.762 -0.041 0.000 1.732 166 H HN 0.568 nan 8.280 nan 0.000 0.544 167 L N 2.058 123.308 121.223 0.045 0.000 2.357 167 L HA 0.448 4.789 4.340 0.002 0.000 0.273 167 L C 0.480 177.386 176.870 0.059 0.000 1.080 167 L CA -0.733 54.139 54.840 0.054 0.000 0.803 167 L CB 0.848 42.906 42.059 -0.002 0.000 1.174 167 L HN 0.429 nan 8.230 nan 0.000 0.443 168 R N 1.122 121.646 120.500 0.040 0.000 2.539 168 R HA 0.042 4.383 4.340 0.002 0.000 0.275 168 R C 0.952 177.241 176.300 -0.018 0.000 1.077 168 R CA -0.346 55.760 56.100 0.010 0.000 1.097 168 R CB 1.076 31.375 30.300 -0.002 0.000 1.018 168 R HN 0.678 nan 8.270 nan 0.000 0.483 169 E N 1.457 121.651 120.200 -0.009 0.000 2.070 169 E HA -0.249 4.102 4.350 0.002 0.000 0.197 169 E C 1.536 178.130 176.600 -0.010 0.000 1.004 169 E CA 2.218 58.608 56.400 -0.016 0.000 0.805 169 E CB 0.113 29.807 29.700 -0.009 0.000 0.744 169 E HN 0.704 nan 8.360 nan 0.000 0.451 170 S N 0.359 116.060 115.700 0.002 0.000 2.365 170 S HA -0.264 4.207 4.470 0.002 0.000 0.225 170 S C 1.890 176.514 174.600 0.040 0.000 1.039 170 S CA 1.600 59.827 58.200 0.046 0.000 1.033 170 S CB -0.499 62.745 63.200 0.074 0.000 0.887 170 S HN 0.339 nan 8.310 nan 0.000 0.447 171 E N 0.715 120.816 120.200 -0.166 0.000 2.110 171 E HA -0.067 4.284 4.350 0.002 0.000 0.193 171 E C 2.010 178.684 176.600 0.125 0.000 0.988 171 E CA 1.136 57.397 56.400 -0.231 0.000 0.804 171 E CB -0.260 29.275 29.700 -0.276 0.000 0.745 171 E HN 0.538 nan 8.360 nan 0.000 0.458 172 L N -0.025 121.211 121.223 0.022 0.000 2.044 172 L HA -0.109 4.232 4.340 0.002 0.000 0.205 172 L C 2.101 178.964 176.870 -0.013 0.000 1.075 172 L CA 1.205 56.014 54.840 -0.053 0.000 0.747 172 L CB -0.327 41.651 42.059 -0.134 0.000 0.903 172 L HN -0.065 nan 8.230 nan 0.000 0.435 173 V N 0.003 119.935 119.914 0.029 0.000 2.380 173 V HA -0.342 3.780 4.120 0.002 0.000 0.251 173 V C 2.392 178.581 176.094 0.159 0.000 1.063 173 V CA 2.320 64.652 62.300 0.054 0.000 1.055 173 V CB -1.047 30.810 31.823 0.058 0.000 0.657 173 V HN 0.590 nan 8.190 nan 0.000 0.455 174 F N 1.836 121.865 119.950 0.131 0.000 2.134 174 F HA -0.054 4.474 4.527 0.002 0.000 0.299 174 F C 2.172 178.095 175.800 0.205 0.000 1.097 174 F CA 1.689 59.819 58.000 0.216 0.000 1.264 174 F CB -0.851 38.359 39.000 0.350 0.000 1.001 174 F HN 0.134 nan 8.300 nan 0.000 0.479 175 G N -0.344 108.537 108.800 0.135 0.000 2.402 175 G HA2 -0.173 3.788 3.960 0.002 0.000 0.216 175 G HA3 -0.173 3.788 3.960 0.002 0.000 0.216 175 G C 1.799 176.574 174.900 -0.209 0.000 1.162 175 G CA 0.889 45.957 45.100 -0.053 0.000 0.777 175 G HN 0.638 nan 8.290 nan 0.000 0.539 176 A N 1.121 123.834 122.820 -0.179 0.000 1.829 176 A HA -0.052 4.269 4.320 0.002 0.000 0.216 176 A C 2.211 179.803 177.584 0.015 0.000 1.207 176 A CA 2.244 54.194 52.037 -0.145 0.000 0.622 176 A CB -0.755 18.185 19.000 -0.101 0.000 0.846 176 A HN 0.313 nan 8.150 nan 0.000 0.447 177 K N -1.340 119.119 120.400 0.099 0.000 2.090 177 K HA -0.341 3.980 4.320 0.002 0.000 0.218 177 K C 2.416 179.093 176.600 0.127 0.000 1.055 177 K CA 2.440 58.878 56.287 0.252 0.000 0.941 177 K CB -0.259 32.403 32.500 0.270 0.000 0.722 177 K HN 0.495 nan 8.250 nan 0.000 0.458 178 Q N -0.236 119.449 119.800 -0.191 0.000 2.061 178 Q HA -0.098 4.243 4.340 0.002 0.000 0.204 178 Q C 1.932 177.820 176.000 -0.186 0.000 0.984 178 Q CA 2.067 57.652 55.803 -0.363 0.000 0.846 178 Q CB -0.339 28.025 28.738 -0.623 0.000 0.902 178 Q HN 0.416 nan 8.270 nan 0.000 0.421 179 A N -0.872 121.879 122.820 -0.114 0.000 1.972 179 A HA -0.175 4.147 4.320 0.002 0.000 0.219 179 A C 1.795 179.546 177.584 0.278 0.000 1.169 179 A CA 1.380 53.375 52.037 -0.069 0.000 0.635 179 A CB -1.051 17.709 19.000 -0.400 0.000 0.810 179 A HN 0.674 nan 8.150 nan 0.000 0.446 180 W N 1.068 122.485 121.300 0.196 0.000 2.380 180 W HA -0.160 4.501 4.660 0.002 0.000 0.317 180 W C 2.331 178.849 176.519 -0.002 0.000 1.196 180 W CA 1.583 59.004 57.345 0.127 0.000 1.307 180 W CB -0.846 28.677 29.460 0.105 0.000 1.157 180 W HN 0.370 nan 8.180 nan 0.000 0.483 181 R N 0.454 120.861 120.500 -0.156 0.000 2.153 181 R HA -0.252 4.089 4.340 0.002 0.000 0.252 181 R C 1.705 177.857 176.300 -0.247 0.000 1.158 181 R CA 2.101 57.919 56.100 -0.471 0.000 0.975 181 R CB -0.854 28.865 30.300 -0.968 0.000 0.871 181 R HN 0.144 nan 8.270 nan 0.000 0.450 182 N N 0.034 118.656 118.700 -0.131 0.000 2.467 182 N HA 0.016 4.757 4.740 0.002 0.000 0.184 182 N C -0.572 174.908 175.510 -0.050 0.000 1.106 182 N CA 0.777 53.770 53.050 -0.096 0.000 0.892 182 N CB 0.499 38.940 38.487 -0.075 0.000 0.969 182 N HN 0.246 nan 8.380 nan 0.000 0.454 183 A N 1.490 124.317 122.820 0.012 0.000 2.279 183 A HA 0.400 4.721 4.320 0.002 0.000 0.306 183 A C -1.694 175.875 177.584 -0.025 0.000 1.300 183 A CA -1.192 50.851 52.037 0.010 0.000 0.925 183 A CB 0.771 19.815 19.000 0.073 0.000 1.152 183 A HN -0.060 nan 8.150 nan 0.000 0.544 184 P HA 0.067 nan 4.420 nan 0.000 0.245 184 P C 0.886 178.137 177.300 -0.081 0.000 1.212 184 P CA 0.630 63.682 63.100 -0.081 0.000 0.774 184 P CB 0.272 31.883 31.700 -0.148 0.000 0.999 185 R N -1.822 118.609 120.500 -0.115 0.000 2.365 185 R HA 0.174 4.515 4.340 0.002 0.000 0.223 185 R C 0.153 176.442 176.300 -0.018 0.000 0.899 185 R CA -0.043 55.991 56.100 -0.110 0.000 1.059 185 R CB -0.030 30.076 30.300 -0.323 0.000 1.086 185 R HN 0.149 nan 8.270 nan 0.000 0.522 186 C N 1.105 120.407 119.300 0.003 0.000 2.200 186 C HA 0.216 4.678 4.460 0.002 0.000 0.328 186 C C 1.990 176.977 174.990 -0.004 0.000 1.148 186 C CA -0.642 58.412 59.018 0.060 0.000 1.624 186 C CB -0.032 27.837 27.740 0.216 0.000 2.167 186 C HN 0.259 nan 8.230 nan 0.000 0.484 187 V N 5.884 125.718 119.914 -0.133 0.000 3.241 187 V HA 0.085 4.207 4.120 0.002 0.000 0.269 187 V C 1.909 178.025 176.094 0.036 0.000 1.151 187 V CA 2.395 64.524 62.300 -0.285 0.000 1.158 187 V CB -0.378 31.276 31.823 -0.282 0.000 0.764 187 V HN 1.072 nan 8.190 nan 0.000 0.508 188 G N -1.109 107.753 108.800 0.104 0.000 3.371 188 G HA2 0.037 3.998 3.960 0.002 0.000 0.248 188 G HA3 0.037 3.998 3.960 0.002 0.000 0.248 188 G C 1.335 176.288 174.900 0.089 0.000 1.161 188 G CA -0.295 44.880 45.100 0.125 0.000 0.796 188 G HN 0.406 nan 8.290 nan 0.000 0.539 189 R N -0.361 120.096 120.500 -0.073 0.000 2.148 189 R HA -0.004 4.337 4.340 0.002 0.000 0.227 189 R C 2.150 177.961 176.300 -0.815 0.000 1.103 189 R CA 0.363 56.103 56.100 -0.599 0.000 0.983 189 R CB -0.221 29.755 30.300 -0.539 0.000 0.874 189 R HN 0.394 nan 8.270 nan 0.000 0.451 190 I N 1.330 121.587 120.570 -0.521 0.000 2.462 190 I HA -0.324 3.847 4.170 0.002 0.000 0.259 190 I C 1.548 177.561 176.117 -0.173 0.000 1.156 190 I CA 1.667 62.878 61.300 -0.149 0.000 1.417 190 I CB 0.052 38.064 38.000 0.021 0.000 1.088 190 I HN 0.159 nan 8.210 nan 0.000 0.442 191 Q N -0.739 118.885 119.800 -0.294 0.000 2.319 191 Q HA -0.027 4.314 4.340 0.002 0.000 0.209 191 Q C 1.720 177.400 176.000 -0.533 0.000 0.884 191 Q CA 0.458 56.120 55.803 -0.235 0.000 0.938 191 Q CB -0.291 28.485 28.738 0.062 0.000 1.098 191 Q HN 0.836 nan 8.270 nan 0.000 0.517 192 W N 0.428 121.127 121.300 -1.001 0.000 2.341 192 W HA -0.139 4.522 4.660 0.002 0.000 0.283 192 W C 1.263 177.613 176.519 -0.282 0.000 1.215 192 W CA 1.016 57.675 57.345 -1.144 0.000 1.211 192 W CB -1.352 27.533 29.460 -0.958 0.000 1.131 192 W HN 0.033 nan 8.180 nan 0.000 0.552 193 G N 1.647 109.659 108.800 -1.314 0.000 2.586 193 G HA2 -0.316 3.645 3.960 0.002 0.000 0.218 193 G HA3 -0.316 3.645 3.960 0.002 0.000 0.218 193 G C 0.685 175.404 174.900 -0.301 0.000 1.216 193 G CA 1.176 45.680 45.100 -0.994 0.000 0.786 193 G HN 0.270 nan 8.290 nan 0.000 0.583 194 K N -0.074 120.242 120.400 -0.140 0.000 2.285 194 K HA 0.558 4.879 4.320 0.002 0.000 0.286 194 K C -1.420 175.288 176.600 0.180 0.000 1.072 194 K CA -0.429 55.875 56.287 0.028 0.000 0.913 194 K CB 0.514 33.049 32.500 0.059 0.000 1.067 194 K HN 0.179 nan 8.250 nan 0.000 0.479 195 L N 2.998 124.305 121.223 0.140 0.000 2.592 195 L HA 0.250 4.591 4.340 0.002 0.000 0.258 195 L C -1.962 174.912 176.870 0.006 0.000 0.926 195 L CA -0.431 54.496 54.840 0.146 0.000 0.885 195 L CB 2.057 44.278 42.059 0.270 0.000 1.380 195 L HN 0.542 nan 8.230 nan 0.000 0.415 196 Q N 2.891 122.636 119.800 -0.091 0.000 2.340 196 Q HA 0.605 4.946 4.340 0.002 0.000 0.259 196 Q C -1.615 174.070 176.000 -0.524 0.000 0.964 196 Q CA -0.347 55.234 55.803 -0.370 0.000 0.900 196 Q CB 1.628 30.013 28.738 -0.587 0.000 1.228 196 Q HN 0.515 nan 8.270 nan 0.000 0.449 197 V N 6.309 125.946 119.914 -0.461 0.000 2.288 197 V HA 0.334 4.455 4.120 0.002 0.000 0.266 197 V C -0.496 175.332 176.094 -0.443 0.000 1.048 197 V CA -0.543 61.539 62.300 -0.362 0.000 0.842 197 V CB -0.447 31.259 31.823 -0.195 0.000 1.064 197 V HN 0.634 nan 8.190 nan 0.000 0.472 198 F N 2.720 122.538 119.950 -0.221 0.000 2.443 198 F HA 0.370 4.899 4.527 0.002 0.000 0.353 198 F C 0.598 176.281 175.800 -0.195 0.000 1.101 198 F CA -0.595 57.289 58.000 -0.192 0.000 1.226 198 F CB 0.652 39.547 39.000 -0.175 0.000 1.140 198 F HN 0.449 nan 8.300 nan 0.000 0.557 199 D N 1.918 122.346 120.400 0.047 0.000 2.303 199 D HA 0.535 5.176 4.640 0.002 0.000 0.236 199 D C -0.136 176.083 176.300 -0.134 0.000 1.068 199 D CA -0.422 53.531 54.000 -0.078 0.000 0.830 199 D CB 1.515 42.283 40.800 -0.053 0.000 1.109 199 D HN 0.559 nan 8.370 nan 0.000 0.496 200 A N 4.172 126.747 122.820 -0.407 0.000 2.571 200 A HA 0.168 4.489 4.320 0.002 0.000 0.274 200 A C 1.470 178.805 177.584 -0.414 0.000 1.196 200 A CA -0.337 51.254 52.037 -0.744 0.000 0.957 200 A CB 0.012 18.004 19.000 -1.679 0.000 1.150 200 A HN 0.587 nan 8.150 nan 0.000 0.539 201 R N 1.298 121.660 120.500 -0.229 0.000 2.377 201 R HA -0.082 4.259 4.340 0.002 0.000 0.207 201 R C 0.048 176.265 176.300 -0.138 0.000 1.075 201 R CA 1.135 57.139 56.100 -0.160 0.000 1.035 201 R CB -0.064 30.191 30.300 -0.075 0.000 0.857 201 R HN 0.652 nan 8.270 nan 0.000 0.475 202 D N -0.852 119.488 120.400 -0.100 0.000 2.894 202 D HA 0.002 4.643 4.640 0.002 0.000 0.273 202 D C -0.716 175.603 176.300 0.032 0.000 1.328 202 D CA -0.387 53.600 54.000 -0.022 0.000 0.845 202 D CB -0.333 40.484 40.800 0.028 0.000 1.072 202 D HN -0.044 nan 8.370 nan 0.000 0.484 203 C N 1.233 120.509 119.300 -0.041 0.000 2.303 203 C HA 0.550 5.011 4.460 0.002 0.000 0.326 203 C C 1.647 176.716 174.990 0.131 0.000 1.285 203 C CA 0.110 59.167 59.018 0.065 0.000 1.675 203 C CB 0.573 28.331 27.740 0.031 0.000 2.289 203 C HN 0.563 nan 8.230 nan 0.000 0.512 204 S N 3.491 119.323 115.700 0.221 0.000 2.877 204 S HA 0.162 4.634 4.470 0.002 0.000 0.230 204 S C 0.707 175.465 174.600 0.264 0.000 0.999 204 S CA 0.610 58.967 58.200 0.261 0.000 0.866 204 S CB -0.659 62.638 63.200 0.162 0.000 0.819 204 S HN 0.978 nan 8.310 nan 0.000 0.607 205 S N 1.096 116.911 115.700 0.191 0.000 2.617 205 S HA 0.736 5.207 4.470 0.002 0.000 0.269 205 S C 1.141 175.832 174.600 0.152 0.000 1.292 205 S CA -0.250 58.038 58.200 0.147 0.000 1.010 205 S CB 1.116 64.392 63.200 0.127 0.000 0.944 205 S HN 0.843 nan 8.310 nan 0.000 0.536 206 A N 0.791 123.670 122.820 0.097 0.000 2.119 206 A HA -0.026 4.296 4.320 0.002 0.000 0.217 206 A C 2.201 179.756 177.584 -0.049 0.000 1.153 206 A CA 0.823 52.875 52.037 0.025 0.000 0.692 206 A CB -0.767 18.257 19.000 0.040 0.000 0.799 206 A HN 0.777 nan 8.150 nan 0.000 0.458 207 Q N 0.430 120.293 119.800 0.105 0.000 2.020 207 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 207 Q C 1.804 177.866 176.000 0.103 0.000 0.982 207 Q CA 2.140 58.029 55.803 0.142 0.000 0.838 207 Q CB -0.379 28.483 28.738 0.207 0.000 0.899 207 Q HN 0.807 nan 8.270 nan 0.000 0.423 208 E N -0.384 119.910 120.200 0.156 0.000 2.110 208 E HA -0.165 4.187 4.350 0.002 0.000 0.193 208 E C 2.173 178.994 176.600 0.369 0.000 0.988 208 E CA 0.978 57.517 56.400 0.231 0.000 0.804 208 E CB -0.099 29.781 29.700 0.299 0.000 0.745 208 E HN 0.328 nan 8.360 nan 0.000 0.458 209 M N -0.065 119.690 119.600 0.258 0.000 2.073 209 M HA -0.225 4.256 4.480 0.002 0.000 0.258 209 M C 2.252 178.651 176.300 0.165 0.000 1.070 209 M CA 1.588 56.995 55.300 0.178 0.000 1.103 209 M CB -0.452 32.006 32.600 -0.237 0.000 1.321 209 M HN 0.170 nan 8.290 nan 0.000 0.405 210 F N 1.050 120.847 119.950 -0.255 0.000 2.091 210 F HA -0.266 4.262 4.527 0.002 0.000 0.299 210 F C 2.353 178.112 175.800 -0.068 0.000 1.103 210 F CA 2.204 60.011 58.000 -0.321 0.000 1.228 210 F CB -0.894 37.667 39.000 -0.731 0.000 0.984 210 F HN 0.072 nan 8.300 nan 0.000 0.477 211 T N -0.246 114.237 114.554 -0.118 0.000 2.665 211 T HA -0.273 4.078 4.350 0.002 0.000 0.268 211 T C 1.694 176.232 174.700 -0.270 0.000 1.035 211 T CA 2.085 64.036 62.100 -0.248 0.000 1.151 211 T CB -0.756 68.020 68.868 -0.153 0.000 0.862 211 T HN 0.366 nan 8.240 nan 0.000 0.438 212 Y N 1.333 121.577 120.300 -0.094 0.000 2.193 212 Y HA -0.133 4.418 4.550 0.002 0.000 0.285 212 Y C 2.320 178.165 175.900 -0.092 0.000 1.166 212 Y CA 0.872 58.925 58.100 -0.079 0.000 1.181 212 Y CB -0.536 37.971 38.460 0.079 0.000 0.976 212 Y HN 0.253 nan 8.280 nan 0.000 0.520 213 I N -1.387 119.236 120.570 0.089 0.000 2.113 213 I HA -0.354 3.818 4.170 0.002 0.000 0.238 213 I C 2.382 178.396 176.117 -0.171 0.000 1.070 213 I CA 1.379 62.657 61.300 -0.037 0.000 1.332 213 I CB -1.345 36.597 38.000 -0.097 0.000 1.044 213 I HN 0.273 nan 8.210 nan 0.000 0.402 214 C N 0.857 119.931 119.300 -0.376 0.000 2.391 214 C HA -0.215 4.246 4.460 0.002 0.000 0.276 214 C C 2.673 177.560 174.990 -0.171 0.000 1.217 214 C CA 1.644 60.475 59.018 -0.312 0.000 1.766 214 C CB -1.812 25.668 27.740 -0.434 0.000 2.046 214 C HN 0.580 nan 8.230 nan 0.000 0.475 215 N N -0.656 117.922 118.700 -0.203 0.000 2.171 215 N HA -0.130 4.611 4.740 0.002 0.000 0.184 215 N C 1.628 176.999 175.510 -0.232 0.000 1.021 215 N CA 1.265 54.181 53.050 -0.223 0.000 0.854 215 N CB -0.400 37.884 38.487 -0.339 0.000 0.994 215 N HN 0.765 nan 8.380 nan 0.000 0.426 216 H N -0.040 118.824 119.070 -0.343 0.000 2.289 216 H HA -0.078 4.479 4.556 0.002 0.000 0.296 216 H C 1.889 177.255 175.328 0.063 0.000 1.091 216 H CA 1.875 57.827 56.048 -0.160 0.000 1.274 216 H CB -0.092 29.667 29.762 -0.005 0.000 1.364 216 H HN 0.207 nan 8.280 nan 0.000 0.490 217 I N 0.383 121.090 120.570 0.229 0.000 2.361 217 I HA -0.227 3.944 4.170 0.002 0.000 0.251 217 I C 2.621 178.822 176.117 0.140 0.000 1.133 217 I CA 1.240 62.632 61.300 0.153 0.000 1.413 217 I CB -0.193 37.808 38.000 0.002 0.000 1.073 217 I HN 0.305 nan 8.210 nan 0.000 0.424 218 K N 0.340 120.799 120.400 0.098 0.000 1.991 218 K HA -0.215 4.107 4.320 0.002 0.000 0.207 218 K C 2.306 178.983 176.600 0.128 0.000 1.045 218 K CA 1.365 57.700 56.287 0.079 0.000 0.937 218 K CB -0.328 32.193 32.500 0.034 0.000 0.720 218 K HN 0.161 nan 8.250 nan 0.000 0.438 219 Y N 0.706 121.054 120.300 0.081 0.000 2.193 219 Y HA -0.290 4.261 4.550 0.002 0.000 0.285 219 Y C 1.784 177.789 175.900 0.175 0.000 1.166 219 Y CA 1.837 60.034 58.100 0.163 0.000 1.181 219 Y CB -0.216 38.451 38.460 0.345 0.000 0.976 219 Y HN 0.157 nan 8.280 nan 0.000 0.520 220 A N -1.255 121.735 122.820 0.285 0.000 1.970 220 A HA -0.056 4.265 4.320 0.002 0.000 0.216 220 A C 2.173 179.824 177.584 0.112 0.000 1.170 220 A CA 1.726 53.901 52.037 0.230 0.000 0.645 220 A CB -0.993 18.253 19.000 0.410 0.000 0.816 220 A HN 0.480 nan 8.150 nan 0.000 0.447 221 T N -0.282 114.334 114.554 0.103 0.000 2.809 221 T HA -0.055 4.297 4.350 0.002 0.000 0.260 221 T C 0.909 175.625 174.700 0.026 0.000 1.039 221 T CA 0.866 63.017 62.100 0.086 0.000 1.141 221 T CB -0.453 68.468 68.868 0.088 0.000 0.869 221 T HN 0.757 nan 8.240 nan 0.000 0.437 222 N N 0.700 119.389 118.700 -0.017 0.000 2.696 222 N HA -0.292 4.449 4.740 0.002 0.000 0.256 222 N C 0.179 175.677 175.510 -0.019 0.000 1.031 222 N CA 0.493 53.510 53.050 -0.057 0.000 0.730 222 N CB -0.509 37.889 38.487 -0.148 0.000 0.894 222 N HN 0.258 nan 8.380 nan 0.000 0.544 223 R N -0.833 119.670 120.500 0.005 0.000 3.989 223 R HA -0.256 4.085 4.340 0.002 0.000 0.335 223 R C 1.187 177.497 176.300 0.017 0.000 1.223 223 R CA 2.538 58.645 56.100 0.012 0.000 0.962 223 R CB -1.544 28.757 30.300 0.002 0.000 1.393 223 R HN 1.174 nan 8.270 nan 0.000 0.554 224 G N -1.741 107.075 108.800 0.028 0.000 2.352 224 G HA2 -0.317 3.644 3.960 0.002 0.000 0.204 224 G HA3 -0.317 3.644 3.960 0.002 0.000 0.204 224 G C 0.014 174.920 174.900 0.009 0.000 1.004 224 G CA 0.006 45.129 45.100 0.039 0.000 0.648 224 G HN 0.493 nan 8.290 nan 0.000 0.491 225 N N 1.141 119.827 118.700 -0.023 0.000 2.448 225 N HA 0.492 5.234 4.740 0.002 0.000 0.250 225 N C 0.170 175.651 175.510 -0.049 0.000 1.136 225 N CA -0.509 52.505 53.050 -0.060 0.000 0.953 225 N CB 0.106 38.551 38.487 -0.070 0.000 1.251 225 N HN 0.199 nan 8.380 nan 0.000 0.502 226 L N 3.019 124.222 121.223 -0.032 0.000 2.439 226 L HA 0.303 4.644 4.340 0.002 0.000 0.269 226 L C 0.514 177.472 176.870 0.146 0.000 1.179 226 L CA 0.471 55.360 54.840 0.082 0.000 0.828 226 L CB 0.759 42.937 42.059 0.198 0.000 1.106 226 L HN 0.441 nan 8.230 nan 0.000 0.467 227 R N 0.934 121.534 120.500 0.167 0.000 2.532 227 R HA 0.390 4.731 4.340 0.002 0.000 0.297 227 R C -0.800 175.645 176.300 0.242 0.000 0.984 227 R CA -0.666 55.551 56.100 0.194 0.000 0.884 227 R CB 1.735 31.992 30.300 -0.072 0.000 1.182 227 R HN 0.721 nan 8.270 nan 0.000 0.442 228 S N 1.356 117.199 115.700 0.239 0.000 2.537 228 S HA 0.531 5.002 4.470 0.002 0.000 0.286 228 S C 0.057 174.696 174.600 0.064 0.000 1.299 228 S CA -0.548 57.677 58.200 0.040 0.000 1.067 228 S CB 1.308 64.455 63.200 -0.087 0.000 0.864 228 S HN 0.742 nan 8.310 nan 0.000 0.494 229 A N 2.165 124.983 122.820 -0.003 0.000 2.601 229 A HA 0.775 5.096 4.320 0.002 0.000 0.291 229 A C -1.116 176.411 177.584 -0.094 0.000 1.075 229 A CA -0.855 51.125 52.037 -0.095 0.000 0.671 229 A CB 1.173 20.122 19.000 -0.085 0.000 1.277 229 A HN 1.291 nan 8.150 nan 0.000 0.417 230 I N 1.381 121.866 120.570 -0.141 0.000 2.642 230 I HA 0.307 4.478 4.170 0.002 0.000 0.273 230 I C -0.495 175.668 176.117 0.077 0.000 1.208 230 I CA 0.182 61.541 61.300 0.098 0.000 1.037 230 I CB 1.093 39.152 38.000 0.099 0.000 1.253 230 I HN 0.598 nan 8.210 nan 0.000 0.504 231 T N 5.276 119.983 114.554 0.254 0.000 2.928 231 T HA 0.232 4.583 4.350 0.002 0.000 0.305 231 T C 0.013 174.613 174.700 -0.167 0.000 1.035 231 T CA -0.059 62.080 62.100 0.065 0.000 1.145 231 T CB 0.998 69.886 68.868 0.032 0.000 0.963 231 T HN 0.256 nan 8.240 nan 0.000 0.545 232 V N 4.961 124.674 119.914 -0.336 0.000 2.326 232 V HA 0.401 4.522 4.120 0.002 0.000 0.281 232 V C -0.368 175.509 176.094 -0.361 0.000 1.015 232 V CA -0.865 61.267 62.300 -0.279 0.000 0.823 232 V CB -0.055 31.610 31.823 -0.263 0.000 1.009 232 V HN 0.692 nan 8.190 nan 0.000 0.436 233 F N 4.762 124.675 119.950 -0.060 0.000 2.370 233 F HA 0.531 5.059 4.527 0.002 0.000 0.324 233 F C -1.727 173.974 175.800 -0.164 0.000 1.116 233 F CA -2.569 55.306 58.000 -0.209 0.000 1.123 233 F CB 0.340 39.216 39.000 -0.206 0.000 1.238 233 F HN 0.282 nan 8.300 nan 0.000 0.536 234 P HA -0.133 nan 4.420 nan 0.000 0.265 234 P C -0.917 176.213 177.300 -0.284 0.000 1.167 234 P CA 0.185 63.066 63.100 -0.364 0.000 0.760 234 P CB 0.261 31.442 31.700 -0.865 0.000 0.783 235 Q N 5.339 124.857 119.800 -0.471 0.000 2.295 235 Q HA 0.097 4.438 4.340 0.002 0.000 0.259 235 Q C 0.227 176.028 176.000 -0.331 0.000 0.976 235 Q CA -0.591 54.727 55.803 -0.808 0.000 0.923 235 Q CB 0.635 28.550 28.738 -1.372 0.000 1.185 235 Q HN 0.454 nan 8.270 nan 0.000 0.410 236 R N 1.833 122.207 120.500 -0.211 0.000 2.705 236 R HA 0.168 4.509 4.340 0.002 0.000 0.264 236 R C -1.061 175.204 176.300 -0.057 0.000 0.988 236 R CA 0.716 56.787 56.100 -0.048 0.000 1.103 236 R CB 0.110 30.393 30.300 -0.027 0.000 0.950 236 R HN 0.619 nan 8.270 nan 0.000 0.427 237 A N 4.429 127.248 122.820 -0.002 0.000 2.287 237 A HA 0.409 4.730 4.320 0.002 0.000 0.317 237 A C -1.609 175.973 177.584 -0.004 0.000 1.220 237 A CA -2.120 49.917 52.037 -0.001 0.000 0.835 237 A CB 1.379 20.398 19.000 0.032 0.000 1.180 237 A HN 0.718 nan 8.150 nan 0.000 0.500 238 P HA -0.312 nan 4.420 nan 0.000 0.230 238 P C 1.546 178.847 177.300 0.001 0.000 1.150 238 P CA 2.606 65.702 63.100 -0.007 0.000 0.933 238 P CB 0.089 31.786 31.700 -0.006 0.000 0.785 239 G N -0.218 108.586 108.800 0.007 0.000 2.670 239 G HA2 -0.070 3.891 3.960 0.002 0.000 0.215 239 G HA3 -0.070 3.891 3.960 0.002 0.000 0.215 239 G C 0.647 175.552 174.900 0.008 0.000 1.359 239 G CA 0.603 45.708 45.100 0.009 0.000 0.897 239 G HN 0.400 nan 8.290 nan 0.000 0.552 240 R N -0.028 120.478 120.500 0.011 0.000 2.747 240 R HA 0.532 4.873 4.340 0.002 0.000 0.278 240 R C 1.128 177.428 176.300 0.000 0.000 1.153 240 R CA 0.046 56.148 56.100 0.004 0.000 1.206 240 R CB -0.238 30.063 30.300 0.002 0.000 1.161 240 R HN 0.349 nan 8.270 nan 0.000 0.589 241 G N -0.371 108.421 108.800 -0.013 0.000 2.467 241 G HA2 0.121 4.083 3.960 0.002 0.000 0.243 241 G HA3 0.121 4.083 3.960 0.002 0.000 0.243 241 G C -0.882 174.009 174.900 -0.014 0.000 1.521 241 G CA -0.188 44.904 45.100 -0.013 0.000 1.055 241 G HN 0.643 nan 8.290 nan 0.000 0.553 242 D N -1.757 118.629 120.400 -0.024 0.000 2.601 242 D HA 0.460 5.101 4.640 0.002 0.000 0.230 242 D C -0.903 175.365 176.300 -0.054 0.000 1.106 242 D CA -0.417 53.602 54.000 0.031 0.000 0.873 242 D CB 1.535 42.379 40.800 0.074 0.000 1.515 242 D HN 0.088 nan 8.370 nan 0.000 0.468 243 F N 1.409 121.373 119.950 0.022 0.000 2.467 243 F HA 0.372 4.900 4.527 0.002 0.000 0.362 243 F C 1.049 176.872 175.800 0.038 0.000 1.090 243 F CA 0.151 58.155 58.000 0.006 0.000 1.202 243 F CB 0.507 39.498 39.000 -0.015 0.000 1.113 243 F HN -0.199 nan 8.300 nan 0.000 0.541 244 R N 3.730 124.341 120.500 0.185 0.000 2.604 244 R HA 0.468 4.809 4.340 0.002 0.000 0.281 244 R C -1.042 175.400 176.300 0.236 0.000 1.020 244 R CA -0.818 55.412 56.100 0.216 0.000 0.899 244 R CB 2.244 32.683 30.300 0.231 0.000 1.205 244 R HN 0.641 nan 8.270 nan 0.000 0.450 245 I N 2.864 123.551 120.570 0.196 0.000 2.352 245 I HA 0.070 4.241 4.170 0.002 0.000 0.290 245 I C 0.596 176.909 176.117 0.328 0.000 1.036 245 I CA -0.211 61.205 61.300 0.194 0.000 1.336 245 I CB 0.972 39.041 38.000 0.115 0.000 1.407 245 I HN 0.556 nan 8.210 nan 0.000 0.497 246 W N 3.904 125.235 121.300 0.053 0.000 2.476 246 W HA -0.007 4.655 4.660 0.002 0.000 0.281 246 W C 0.948 177.543 176.519 0.127 0.000 1.230 246 W CA -0.073 57.349 57.345 0.128 0.000 1.287 246 W CB -0.674 28.817 29.460 0.053 0.000 1.108 246 W HN 0.407 nan 8.180 nan 0.000 0.567 247 N N -0.108 118.742 118.700 0.251 0.000 2.479 247 N HA 0.038 4.779 4.740 0.002 0.000 0.257 247 N C 0.982 176.565 175.510 0.121 0.000 1.232 247 N CA 0.748 53.880 53.050 0.136 0.000 0.920 247 N CB 0.822 39.336 38.487 0.046 0.000 1.105 247 N HN -0.127 nan 8.380 nan 0.000 0.444 248 S N 0.562 116.320 115.700 0.097 0.000 2.582 248 S HA 0.220 4.691 4.470 0.002 0.000 0.234 248 S C 0.044 174.666 174.600 0.036 0.000 0.961 248 S CA -0.159 58.092 58.200 0.085 0.000 0.953 248 S CB -0.119 63.144 63.200 0.105 0.000 0.800 248 S HN 0.646 nan 8.310 nan 0.000 0.471 249 Q N -0.594 119.203 119.800 -0.005 0.000 2.736 249 Q HA 0.325 4.666 4.340 0.002 0.000 0.273 249 Q C -0.242 175.692 176.000 -0.109 0.000 0.948 249 Q CA -0.553 55.210 55.803 -0.067 0.000 0.854 249 Q CB 0.862 29.576 28.738 -0.040 0.000 1.569 249 Q HN 0.251 nan 8.270 nan 0.000 0.405 250 L N 0.281 121.413 121.223 -0.152 0.000 2.156 250 L HA 0.122 4.463 4.340 0.002 0.000 0.208 250 L C 0.413 177.152 176.870 -0.219 0.000 1.095 250 L CA 0.751 55.499 54.840 -0.154 0.000 0.770 250 L CB 0.202 42.158 42.059 -0.172 0.000 0.914 250 L HN 0.226 nan 8.230 nan 0.000 0.439 251 V N 0.286 119.983 119.914 -0.362 0.000 2.628 251 V HA 0.584 4.705 4.120 0.002 0.000 0.306 251 V C -0.277 175.344 176.094 -0.788 0.000 1.045 251 V CA -0.717 61.217 62.300 -0.610 0.000 0.905 251 V CB 1.969 33.272 31.823 -0.867 0.000 0.997 251 V HN 0.184 nan 8.190 nan 0.000 0.436 252 R N 2.247 122.345 120.500 -0.670 0.000 2.687 252 R HA 0.371 4.712 4.340 0.002 0.000 0.265 252 R C -2.135 173.966 176.300 -0.331 0.000 1.048 252 R CA -0.772 55.051 56.100 -0.461 0.000 0.884 252 R CB 1.848 32.034 30.300 -0.189 0.000 1.258 252 R HN 0.601 nan 8.270 nan 0.000 0.469 253 Y N 0.355 120.670 120.300 0.025 0.000 2.323 253 Y HA 0.546 5.097 4.550 0.002 0.000 0.331 253 Y C 1.005 176.880 175.900 -0.042 0.000 1.092 253 Y CA -0.886 57.243 58.100 0.048 0.000 1.150 253 Y CB 1.129 39.699 38.460 0.185 0.000 1.200 253 Y HN 0.733 nan 8.280 nan 0.000 0.472 254 A N 1.618 124.470 122.820 0.054 0.000 2.448 254 A HA 0.546 4.867 4.320 0.002 0.000 0.239 254 A C 0.612 177.903 177.584 -0.488 0.000 1.080 254 A CA 0.426 52.297 52.037 -0.276 0.000 0.779 254 A CB -0.313 18.446 19.000 -0.402 0.000 1.026 254 A HN 0.994 nan 8.150 nan 0.000 0.499 255 G N -0.343 108.127 108.800 -0.551 0.000 2.744 255 G HA2 0.532 4.494 3.960 0.002 0.000 0.286 255 G HA3 0.532 4.494 3.960 0.002 0.000 0.286 255 G C -1.548 173.234 174.900 -0.197 0.000 1.497 255 G CA -0.174 44.727 45.100 -0.331 0.000 1.070 255 G HN 0.464 nan 8.290 nan 0.000 0.539 256 Y N 2.370 122.685 120.300 0.025 0.000 2.805 256 Y HA 0.374 4.925 4.550 0.002 0.000 0.339 256 Y C 1.025 176.933 175.900 0.015 0.000 1.012 256 Y CA -1.607 56.512 58.100 0.032 0.000 1.262 256 Y CB 1.159 39.635 38.460 0.026 0.000 1.100 256 Y HN 0.383 nan 8.280 nan 0.000 0.559 257 R N 3.491 124.092 120.500 0.168 0.000 3.419 257 R HA -0.091 4.250 4.340 0.002 0.000 0.236 257 R C 1.122 177.466 176.300 0.072 0.000 1.375 257 R CA 0.371 56.528 56.100 0.094 0.000 0.977 257 R CB -0.053 30.292 30.300 0.074 0.000 1.121 257 R HN 0.827 nan 8.270 nan 0.000 0.516 258 Q N 1.353 121.192 119.800 0.063 0.000 1.858 258 Q HA -0.249 4.092 4.340 0.002 0.000 0.240 258 Q C 0.727 176.736 176.000 0.014 0.000 1.014 258 Q CA 2.305 58.128 55.803 0.033 0.000 0.884 258 Q CB 0.171 28.924 28.738 0.026 0.000 0.957 258 Q HN 0.627 nan 8.270 nan 0.000 0.419 259 Q N -2.152 117.655 119.800 0.012 0.000 1.518 259 Q HA 0.032 4.373 4.340 0.002 0.000 0.149 259 Q C -0.691 175.314 176.000 0.007 0.000 0.714 259 Q CA 0.756 56.563 55.803 0.007 0.000 0.699 259 Q CB -0.347 28.389 28.738 -0.002 0.000 1.172 259 Q HN 0.396 nan 8.270 nan 0.000 0.352 260 D N 0.015 120.420 120.400 0.009 0.000 2.623 260 D HA 0.505 5.146 4.640 0.002 0.000 0.252 260 D C 1.197 177.503 176.300 0.011 0.000 1.294 260 D CA 0.146 54.150 54.000 0.008 0.000 0.824 260 D CB 0.400 41.203 40.800 0.005 0.000 1.070 260 D HN 0.341 nan 8.370 nan 0.000 0.487 261 G N -0.120 108.689 108.800 0.015 0.000 2.245 261 G HA2 -0.338 3.623 3.960 0.002 0.000 0.264 261 G HA3 -0.338 3.623 3.960 0.002 0.000 0.264 261 G C 0.645 175.556 174.900 0.018 0.000 0.985 261 G CA 0.357 45.467 45.100 0.016 0.000 0.625 261 G HN 0.552 nan 8.290 nan 0.000 0.536 262 S N -0.612 115.098 115.700 0.017 0.000 2.566 262 S HA 0.469 4.940 4.470 0.002 0.000 0.280 262 S C 0.380 174.994 174.600 0.023 0.000 1.343 262 S CA 0.493 58.704 58.200 0.018 0.000 1.036 262 S CB 0.944 64.154 63.200 0.016 0.000 0.866 262 S HN 1.060 nan 8.310 nan 0.000 0.526 263 V N 4.136 124.060 119.914 0.017 0.000 2.638 263 V HA 0.547 4.668 4.120 0.002 0.000 0.306 263 V C -0.286 175.812 176.094 0.007 0.000 1.052 263 V CA -0.924 61.385 62.300 0.014 0.000 0.885 263 V CB 1.790 33.605 31.823 -0.013 0.000 0.999 263 V HN 0.830 nan 8.190 nan 0.000 0.424 264 R N 2.713 123.241 120.500 0.048 0.000 2.343 264 R HA 0.723 5.064 4.340 0.002 0.000 0.320 264 R C 0.419 176.725 176.300 0.011 0.000 0.956 264 R CA 0.950 57.088 56.100 0.063 0.000 0.836 264 R CB 1.182 31.567 30.300 0.142 0.000 1.151 264 R HN 1.427 nan 8.270 nan 0.000 0.450 265 G N 2.754 111.497 108.800 -0.095 0.000 2.584 265 G HA2 -0.266 3.695 3.960 0.002 0.000 0.229 265 G HA3 -0.266 3.695 3.960 0.002 0.000 0.229 265 G C -1.148 173.417 174.900 -0.559 0.000 1.320 265 G CA -0.145 44.824 45.100 -0.219 0.000 0.891 265 G HN 0.682 nan 8.290 nan 0.000 0.573 266 D N 1.373 121.531 120.400 -0.404 0.000 2.346 266 D HA 0.416 5.057 4.640 0.002 0.000 0.260 266 D C -0.803 175.369 176.300 -0.212 0.000 1.252 266 D CA -1.527 52.239 54.000 -0.391 0.000 0.895 266 D CB 1.201 42.083 40.800 0.137 0.000 1.097 266 D HN 0.018 nan 8.370 nan 0.000 0.489 267 P HA -0.016 nan 4.420 nan 0.000 0.221 267 P C 0.790 178.073 177.300 -0.027 0.000 1.150 267 P CA 0.668 63.709 63.100 -0.098 0.000 0.800 267 P CB 0.224 31.873 31.700 -0.086 0.000 0.787 268 A N -0.708 122.115 122.820 0.006 0.000 2.248 268 A HA -0.084 4.237 4.320 0.002 0.000 0.210 268 A C 1.140 178.758 177.584 0.057 0.000 1.174 268 A CA 1.167 53.236 52.037 0.052 0.000 0.750 268 A CB -0.974 18.083 19.000 0.095 0.000 0.780 268 A HN 0.116 nan 8.150 nan 0.000 0.478 269 N N -0.862 117.853 118.700 0.026 0.000 2.553 269 N HA 0.251 4.992 4.740 0.002 0.000 0.298 269 N C 0.595 176.097 175.510 -0.014 0.000 1.596 269 N CA 0.014 53.075 53.050 0.018 0.000 0.910 269 N CB 0.989 39.484 38.487 0.014 0.000 1.336 269 N HN 0.128 nan 8.380 nan 0.000 0.497 270 V N 0.445 120.363 119.914 0.008 0.000 2.339 270 V HA -0.108 4.013 4.120 0.002 0.000 0.234 270 V C 2.290 178.405 176.094 0.035 0.000 1.053 270 V CA 1.387 63.694 62.300 0.013 0.000 1.042 270 V CB -0.372 31.466 31.823 0.024 0.000 0.678 270 V HN 0.371 nan 8.190 nan 0.000 0.475 271 E N 0.316 120.552 120.200 0.059 0.000 2.200 271 E HA -0.350 4.001 4.350 0.002 0.000 0.211 271 E C 1.889 178.496 176.600 0.011 0.000 1.048 271 E CA 2.770 59.214 56.400 0.075 0.000 0.851 271 E CB -0.470 29.323 29.700 0.156 0.000 0.747 271 E HN 0.572 nan 8.360 nan 0.000 0.462 272 I N 0.202 120.782 120.570 0.016 0.000 2.233 272 I HA -0.159 4.012 4.170 0.002 0.000 0.243 272 I C 2.082 178.156 176.117 -0.071 0.000 1.093 272 I CA 1.949 63.217 61.300 -0.053 0.000 1.380 272 I CB -0.478 37.530 38.000 0.014 0.000 1.067 272 I HN 0.095 nan 8.210 nan 0.000 0.413 273 T N 0.861 115.391 114.554 -0.040 0.000 2.929 273 T HA -0.143 4.208 4.350 0.002 0.000 0.271 273 T C 1.667 176.415 174.700 0.080 0.000 1.085 273 T CA 1.588 63.679 62.100 -0.015 0.000 1.125 273 T CB -0.365 68.489 68.868 -0.023 0.000 0.874 273 T HN 0.519 nan 8.240 nan 0.000 0.494 274 E N 0.829 121.060 120.200 0.051 0.000 2.072 274 E HA 0.015 4.366 4.350 0.002 0.000 0.190 274 E C 2.170 178.797 176.600 0.044 0.000 0.982 274 E CA 0.691 57.132 56.400 0.068 0.000 0.803 274 E CB -0.254 29.474 29.700 0.046 0.000 0.755 274 E HN 0.449 nan 8.360 nan 0.000 0.453 275 L N 0.581 121.788 121.223 -0.026 0.000 2.131 275 L HA -0.213 4.128 4.340 0.002 0.000 0.210 275 L C 2.513 179.413 176.870 0.051 0.000 1.092 275 L CA 0.720 55.554 54.840 -0.010 0.000 0.759 275 L CB -0.443 41.530 42.059 -0.143 0.000 0.903 275 L HN 0.278 nan 8.230 nan 0.000 0.435 276 C N -0.571 118.722 119.300 -0.012 0.000 2.457 276 C HA -0.053 4.408 4.460 0.002 0.000 0.278 276 C C 2.693 177.808 174.990 0.208 0.000 1.309 276 C CA -0.053 58.952 59.018 -0.021 0.000 1.735 276 C CB -0.484 27.062 27.740 -0.323 0.000 1.992 276 C HN 0.414 nan 8.230 nan 0.000 0.493 277 I N 0.643 121.375 120.570 0.271 0.000 2.179 277 I HA -0.279 3.892 4.170 0.002 0.000 0.242 277 I C 2.856 179.047 176.117 0.124 0.000 1.088 277 I CA 1.581 63.029 61.300 0.246 0.000 1.357 277 I CB -0.386 37.739 38.000 0.208 0.000 1.051 277 I HN 0.432 nan 8.210 nan 0.000 0.409 278 Q N -0.145 119.706 119.800 0.085 0.000 2.124 278 Q HA -0.229 4.112 4.340 0.002 0.000 0.202 278 Q C 0.940 176.871 176.000 -0.115 0.000 0.977 278 Q CA 1.467 57.266 55.803 -0.008 0.000 0.850 278 Q CB 0.040 28.777 28.738 -0.003 0.000 0.901 278 Q HN 0.593 nan 8.270 nan 0.000 0.429 279 H N -1.079 117.963 119.070 -0.048 0.000 2.660 279 H HA 0.278 4.836 4.556 0.002 0.000 0.310 279 H C -0.047 175.265 175.328 -0.027 0.000 1.080 279 H CA 0.521 56.522 56.048 -0.078 0.000 1.145 279 H CB 0.170 29.834 29.762 -0.163 0.000 1.432 279 H HN 0.397 nan 8.280 nan 0.000 0.542 280 G N 0.947 109.796 108.800 0.082 0.000 2.387 280 G HA2 -0.259 3.702 3.960 0.002 0.000 0.270 280 G HA3 -0.259 3.702 3.960 0.002 0.000 0.270 280 G C -0.503 174.492 174.900 0.157 0.000 0.957 280 G CA 0.237 45.384 45.100 0.078 0.000 1.352 280 G HN 0.516 nan 8.290 nan 0.000 0.457 281 W N 1.955 123.239 121.300 -0.027 0.000 2.864 281 W HA 0.711 5.372 4.660 0.002 0.000 0.343 281 W C 0.076 176.589 176.519 -0.010 0.000 1.109 281 W CA -0.915 56.415 57.345 -0.024 0.000 1.192 281 W CB 1.276 30.730 29.460 -0.011 0.000 1.426 281 W HN 0.295 nan 8.180 nan 0.000 0.529 282 T N 7.504 121.683 114.554 -0.625 0.000 2.738 282 T HA 0.216 4.567 4.350 0.002 0.000 0.294 282 T C -2.110 171.655 174.700 -1.558 0.000 0.914 282 T CA -0.640 60.984 62.100 -0.793 0.000 1.052 282 T CB 0.270 68.870 68.868 -0.446 0.000 0.897 282 T HN 0.169 nan 8.240 nan 0.000 0.522 283 P HA 0.431 nan 4.420 nan 0.000 0.276 283 P C 0.288 177.272 177.300 -0.527 0.000 1.261 283 P CA -0.358 62.154 63.100 -0.979 0.000 0.800 283 P CB 1.047 32.546 31.700 -0.335 0.000 1.066 284 G N 0.137 108.781 108.800 -0.260 0.000 2.990 284 G HA2 0.323 4.284 3.960 0.002 0.000 0.208 284 G HA3 0.323 4.284 3.960 0.002 0.000 0.208 284 G C 0.230 174.828 174.900 -0.503 0.000 1.334 284 G CA -0.582 44.386 45.100 -0.220 0.000 1.024 284 G HN 0.673 nan 8.290 nan 0.000 0.574 285 N N -0.608 117.936 118.700 -0.260 0.000 2.184 285 N HA 0.119 4.860 4.740 0.002 0.000 0.234 285 N C 0.730 176.261 175.510 0.035 0.000 1.282 285 N CA 0.011 52.904 53.050 -0.262 0.000 0.877 285 N CB 0.770 39.130 38.487 -0.211 0.000 1.184 285 N HN 0.620 nan 8.380 nan 0.000 0.510 286 G N 1.112 109.991 108.800 0.132 0.000 2.432 286 G HA2 0.025 3.986 3.960 0.002 0.000 0.239 286 G HA3 0.025 3.986 3.960 0.002 0.000 0.239 286 G C 0.919 175.886 174.900 0.112 0.000 1.291 286 G CA -0.356 44.825 45.100 0.136 0.000 0.863 286 G HN 0.084 nan 8.290 nan 0.000 0.560 287 R N 1.345 121.799 120.500 -0.077 0.000 2.081 287 R HA -0.075 4.266 4.340 0.002 0.000 0.235 287 R C 0.416 176.286 176.300 -0.717 0.000 1.131 287 R CA 1.170 57.025 56.100 -0.408 0.000 0.960 287 R CB -0.143 29.753 30.300 -0.672 0.000 0.856 287 R HN 0.596 nan 8.270 nan 0.000 0.436 288 F N 0.980 120.856 119.950 -0.123 0.000 2.893 288 F HA 0.234 4.762 4.527 0.002 0.000 0.340 288 F C -0.495 175.172 175.800 -0.222 0.000 1.300 288 F CA -1.185 56.476 58.000 -0.565 0.000 1.227 288 F CB 0.285 38.758 39.000 -0.879 0.000 1.044 288 F HN -0.339 nan 8.300 nan 0.000 0.512 289 D N 1.647 122.132 120.400 0.141 0.000 2.349 289 D HA 0.076 4.717 4.640 0.002 0.000 0.266 289 D C 0.270 176.792 176.300 0.369 0.000 1.293 289 D CA 0.391 54.558 54.000 0.277 0.000 0.926 289 D CB 1.210 42.231 40.800 0.369 0.000 1.090 289 D HN -0.045 nan 8.370 nan 0.000 0.502 290 V N 4.210 124.340 119.914 0.359 0.000 2.529 290 V HA -0.018 4.103 4.120 0.002 0.000 0.292 290 V C 0.968 177.182 176.094 0.199 0.000 1.028 290 V CA -0.188 62.276 62.300 0.273 0.000 1.074 290 V CB 0.303 32.241 31.823 0.191 0.000 0.958 290 V HN 0.345 nan 8.190 nan 0.000 0.481 291 L N 8.391 129.637 121.223 0.038 0.000 2.418 291 L HA 0.414 4.755 4.340 0.002 0.000 0.265 291 L C -1.620 175.133 176.870 -0.194 0.000 1.143 291 L CA -1.341 53.397 54.840 -0.170 0.000 0.809 291 L CB 1.032 42.948 42.059 -0.237 0.000 1.124 291 L HN 0.508 nan 8.230 nan 0.000 0.456 292 P HA 0.243 nan 4.420 nan 0.000 0.282 292 P C -1.205 175.982 177.300 -0.188 0.000 1.287 292 P CA -0.525 62.422 63.100 -0.256 0.000 0.792 292 P CB 0.960 32.393 31.700 -0.445 0.000 1.163 293 L N 0.280 121.474 121.223 -0.049 0.000 2.296 293 L HA 0.383 4.724 4.340 0.002 0.000 0.286 293 L C 0.167 177.033 176.870 -0.006 0.000 1.023 293 L CA -0.777 54.066 54.840 0.006 0.000 0.812 293 L CB 0.955 43.092 42.059 0.129 0.000 1.223 293 L HN 0.200 nan 8.230 nan 0.000 0.421 294 L N 5.724 126.905 121.223 -0.070 0.000 2.270 294 L HA 0.427 4.768 4.340 0.002 0.000 0.286 294 L C -0.598 176.191 176.870 -0.135 0.000 1.059 294 L CA -0.145 54.589 54.840 -0.177 0.000 0.839 294 L CB 0.482 42.344 42.059 -0.329 0.000 1.221 294 L HN 0.432 nan 8.230 nan 0.000 0.431 295 L N 3.681 124.849 121.223 -0.092 0.000 2.325 295 L HA 0.582 4.923 4.340 0.002 0.000 0.278 295 L C -0.312 176.473 176.870 -0.141 0.000 1.023 295 L CA -0.569 54.214 54.840 -0.095 0.000 0.811 295 L CB 1.661 43.633 42.059 -0.146 0.000 1.249 295 L HN 0.531 nan 8.230 nan 0.000 0.431 296 Q N 2.164 121.913 119.800 -0.085 0.000 2.292 296 Q HA 0.677 5.018 4.340 0.002 0.000 0.270 296 Q C -1.322 174.611 176.000 -0.113 0.000 1.024 296 Q CA -0.521 55.228 55.803 -0.089 0.000 0.768 296 Q CB 2.331 31.064 28.738 -0.008 0.000 1.250 296 Q HN 0.838 nan 8.270 nan 0.000 0.447 297 A N 4.615 127.311 122.820 -0.206 0.000 2.246 297 A HA 0.768 5.089 4.320 0.002 0.000 0.291 297 A C -2.472 174.818 177.584 -0.490 0.000 1.103 297 A CA -1.493 50.237 52.037 -0.510 0.000 0.844 297 A CB 0.143 18.945 19.000 -0.329 0.000 1.136 297 A HN 0.621 nan 8.150 nan 0.000 0.500 298 P HA 0.198 nan 4.420 nan 0.000 0.275 298 P C -0.960 176.228 177.300 -0.186 0.000 1.227 298 P CA 0.124 62.995 63.100 -0.381 0.000 0.781 298 P CB 0.246 31.721 31.700 -0.375 0.000 0.906 299 D N -0.709 119.637 120.400 -0.092 0.000 2.811 299 D HA -0.168 4.473 4.640 0.002 0.000 0.231 299 D C -0.204 176.077 176.300 -0.032 0.000 1.157 299 D CA 1.157 55.136 54.000 -0.036 0.000 0.716 299 D CB -0.807 39.976 40.800 -0.029 0.000 1.077 299 D HN 0.455 nan 8.370 nan 0.000 0.428 300 E N -0.550 119.624 120.200 -0.043 0.000 2.317 300 E HA 0.616 4.967 4.350 0.002 0.000 0.270 300 E C -0.169 176.412 176.600 -0.031 0.000 0.885 300 E CA -0.839 55.537 56.400 -0.040 0.000 0.760 300 E CB 1.680 31.339 29.700 -0.067 0.000 1.227 300 E HN 0.161 nan 8.360 nan 0.000 0.434 301 A N 3.570 126.374 122.820 -0.026 0.000 2.537 301 A HA 0.285 4.606 4.320 0.002 0.000 0.260 301 A C -2.038 175.467 177.584 -0.133 0.000 1.082 301 A CA -0.740 51.276 52.037 -0.036 0.000 0.765 301 A CB -0.792 18.206 19.000 -0.002 0.000 1.019 301 A HN 0.220 nan 8.150 nan 0.000 0.507 302 P HA 0.028 nan 4.420 nan 0.000 0.261 302 P C -0.229 176.832 177.300 -0.399 0.000 1.173 302 P CA 0.668 63.413 63.100 -0.591 0.000 0.760 302 P CB 0.389 31.262 31.700 -1.379 0.000 0.783 303 E N 1.791 121.853 120.200 -0.231 0.000 2.202 303 E HA 0.413 4.764 4.350 0.002 0.000 0.272 303 E C -0.370 176.153 176.600 -0.127 0.000 0.951 303 E CA -1.086 55.235 56.400 -0.131 0.000 0.813 303 E CB 1.821 31.571 29.700 0.083 0.000 1.151 303 E HN 0.370 nan 8.360 nan 0.000 0.398 304 L N 1.896 122.928 121.223 -0.319 0.000 2.325 304 L HA 0.539 4.880 4.340 0.002 0.000 0.279 304 L C -1.450 175.060 176.870 -0.599 0.000 1.054 304 L CA -0.426 54.236 54.840 -0.297 0.000 0.804 304 L CB 0.435 42.349 42.059 -0.242 0.000 1.200 304 L HN 0.464 nan 8.230 nan 0.000 0.436 305 F N 4.465 124.246 119.950 -0.282 0.000 2.941 305 F HA 0.281 4.810 4.527 0.002 0.000 0.359 305 F C -0.214 175.408 175.800 -0.296 0.000 1.231 305 F CA -0.563 57.168 58.000 -0.449 0.000 1.089 305 F CB 1.760 40.319 39.000 -0.735 0.000 1.407 305 F HN 0.201 nan 8.300 nan 0.000 0.538 306 V N 5.228 125.085 119.914 -0.094 0.000 2.585 306 V HA 0.150 4.272 4.120 0.002 0.000 0.296 306 V C -0.072 176.107 176.094 0.142 0.000 1.035 306 V CA -0.050 62.283 62.300 0.054 0.000 1.084 306 V CB 1.048 32.947 31.823 0.127 0.000 0.953 306 V HN 0.607 nan 8.190 nan 0.000 0.483 307 L N 9.770 131.117 121.223 0.207 0.000 2.261 307 L HA 0.432 4.773 4.340 0.002 0.000 0.289 307 L C -1.885 175.113 176.870 0.213 0.000 1.059 307 L CA -1.877 53.139 54.840 0.294 0.000 0.816 307 L CB 1.540 43.722 42.059 0.206 0.000 1.191 307 L HN 0.572 nan 8.230 nan 0.000 0.431 308 P HA -0.079 nan 4.420 nan 0.000 0.252 308 P C -2.097 175.270 177.300 0.112 0.000 1.136 308 P CA -0.646 62.547 63.100 0.155 0.000 0.778 308 P CB 0.016 31.801 31.700 0.142 0.000 0.722 309 P HA -0.216 nan 4.420 nan 0.000 0.217 309 P C 1.350 178.694 177.300 0.074 0.000 1.148 309 P CA 1.473 64.627 63.100 0.090 0.000 0.828 309 P CB -0.089 31.661 31.700 0.083 0.000 0.783 310 E N -0.391 119.848 120.200 0.066 0.000 2.268 310 E HA -0.109 4.243 4.350 0.002 0.000 0.195 310 E C 1.944 178.574 176.600 0.050 0.000 0.995 310 E CA 0.891 57.323 56.400 0.053 0.000 0.836 310 E CB -1.095 28.633 29.700 0.046 0.000 0.763 310 E HN 0.335 nan 8.360 nan 0.000 0.491 311 L N 0.953 122.206 121.223 0.050 0.000 2.095 311 L HA -0.001 4.340 4.340 0.002 0.000 0.204 311 L C 0.969 177.868 176.870 0.048 0.000 1.080 311 L CA 0.262 55.127 54.840 0.040 0.000 0.759 311 L CB -0.072 41.999 42.059 0.021 0.000 0.914 311 L HN -0.128 nan 8.230 nan 0.000 0.439 312 V N 2.534 122.478 119.914 0.050 0.000 2.425 312 V HA -0.004 4.117 4.120 0.002 0.000 0.276 312 V C -0.059 176.084 176.094 0.083 0.000 1.017 312 V CA -0.063 62.271 62.300 0.056 0.000 1.062 312 V CB 0.472 32.320 31.823 0.043 0.000 0.997 312 V HN 0.089 nan 8.190 nan 0.000 0.476 313 L N 6.342 127.628 121.223 0.105 0.000 2.287 313 L HA 0.631 4.973 4.340 0.002 0.000 0.287 313 L C -0.147 176.806 176.870 0.138 0.000 1.022 313 L CA 0.317 55.220 54.840 0.105 0.000 0.814 313 L CB 1.214 43.336 42.059 0.105 0.000 1.217 313 L HN 0.713 nan 8.230 nan 0.000 0.420 314 E N 3.597 123.854 120.200 0.096 0.000 2.299 314 E HA 0.643 4.994 4.350 0.002 0.000 0.265 314 E C -1.407 175.183 176.600 -0.018 0.000 0.911 314 E CA -1.153 55.301 56.400 0.090 0.000 0.789 314 E CB 2.676 32.433 29.700 0.094 0.000 1.246 314 E HN 0.406 nan 8.360 nan 0.000 0.427 315 V N 2.977 122.836 119.914 -0.093 0.000 2.409 315 V HA 0.299 4.420 4.120 0.002 0.000 0.291 315 V C -2.234 173.758 176.094 -0.169 0.000 1.020 315 V CA -2.040 60.122 62.300 -0.230 0.000 0.848 315 V CB 1.314 32.767 31.823 -0.616 0.000 0.990 315 V HN 0.566 nan 8.190 nan 0.000 0.430 316 P HA 0.148 nan 4.420 nan 0.000 0.266 316 P C -0.885 176.380 177.300 -0.057 0.000 1.195 316 P CA 0.084 63.136 63.100 -0.081 0.000 0.768 316 P CB 0.818 32.493 31.700 -0.042 0.000 0.838 317 L N 2.856 124.090 121.223 0.018 0.000 2.276 317 L HA 0.366 4.708 4.340 0.002 0.000 0.286 317 L C 1.254 178.244 176.870 0.199 0.000 1.024 317 L CA -0.419 54.478 54.840 0.094 0.000 0.826 317 L CB 0.703 42.873 42.059 0.184 0.000 1.211 317 L HN 0.468 nan 8.230 nan 0.000 0.422 318 E N 2.759 123.019 120.200 0.101 0.000 2.390 318 E HA 0.450 4.801 4.350 0.002 0.000 0.249 318 E C -1.144 175.357 176.600 -0.165 0.000 0.981 318 E CA -0.858 55.590 56.400 0.079 0.000 0.860 318 E CB 2.308 32.054 29.700 0.077 0.000 1.278 318 E HN 0.489 nan 8.360 nan 0.000 0.416 319 H N 0.484 119.321 119.070 -0.388 0.000 2.689 319 H HA 0.182 4.739 4.556 0.002 0.000 0.346 319 H C -1.955 173.007 175.328 -0.610 0.000 1.037 319 H CA -2.098 53.584 56.048 -0.610 0.000 1.234 319 H CB 2.235 31.595 29.762 -0.670 0.000 1.572 319 H HN 0.346 nan 8.280 nan 0.000 0.524 320 P HA -0.183 nan 4.420 nan 0.000 0.219 320 P C 0.948 177.958 177.300 -0.483 0.000 1.144 320 P CA 1.957 64.516 63.100 -0.902 0.000 0.806 320 P CB 0.448 31.692 31.700 -0.760 0.000 0.771 321 T N -4.596 109.711 114.554 -0.411 0.000 3.449 321 T HA 0.126 4.477 4.350 0.002 0.000 0.268 321 T C 0.804 175.466 174.700 -0.063 0.000 0.996 321 T CA -0.366 61.647 62.100 -0.145 0.000 1.125 321 T CB -0.738 68.081 68.868 -0.081 0.000 1.172 321 T HN -0.083 nan 8.240 nan 0.000 0.430 322 L N 3.845 125.092 121.223 0.039 0.000 2.700 322 L HA 0.174 4.515 4.340 0.002 0.000 0.272 322 L C 1.863 178.513 176.870 -0.367 0.000 1.176 322 L CA 0.030 54.636 54.840 -0.389 0.000 0.961 322 L CB 0.276 41.721 42.059 -1.023 0.000 1.249 322 L HN 0.568 nan 8.230 nan 0.000 0.487 323 E N 4.080 124.138 120.200 -0.236 0.000 2.268 323 E HA -0.204 4.147 4.350 0.002 0.000 0.195 323 E C 1.541 178.138 176.600 -0.005 0.000 0.995 323 E CA 1.124 57.481 56.400 -0.073 0.000 0.836 323 E CB -0.101 29.615 29.700 0.027 0.000 0.763 323 E HN 0.757 nan 8.360 nan 0.000 0.491 324 W N -0.776 120.581 121.300 0.095 0.000 3.256 324 W HA 0.252 4.913 4.660 0.002 0.000 0.269 324 W C 0.731 177.294 176.519 0.073 0.000 1.310 324 W CA -0.644 56.740 57.345 0.065 0.000 1.673 324 W CB -0.679 28.797 29.460 0.026 0.000 1.115 324 W HN -0.036 nan 8.180 nan 0.000 0.686 325 F N 2.982 122.883 119.950 -0.082 0.000 2.128 325 F HA 0.044 4.572 4.527 0.002 0.000 0.295 325 F C 2.612 178.469 175.800 0.094 0.000 1.100 325 F CA 2.727 60.718 58.000 -0.015 0.000 1.260 325 F CB -0.528 38.321 39.000 -0.253 0.000 1.009 325 F HN -0.101 nan 8.300 nan 0.000 0.476 326 A N -0.120 122.862 122.820 0.271 0.000 2.209 326 A HA 0.119 4.440 4.320 0.002 0.000 0.212 326 A C 2.240 179.889 177.584 0.108 0.000 1.158 326 A CA 1.056 53.201 52.037 0.180 0.000 0.742 326 A CB -1.291 17.794 19.000 0.142 0.000 0.790 326 A HN 0.442 nan 8.150 nan 0.000 0.472 327 A N 0.257 123.149 122.820 0.121 0.000 1.865 327 A HA -0.132 4.189 4.320 0.002 0.000 0.217 327 A C 1.922 179.539 177.584 0.054 0.000 1.191 327 A CA 1.672 53.765 52.037 0.094 0.000 0.623 327 A CB -0.692 18.384 19.000 0.125 0.000 0.826 327 A HN 0.459 nan 8.150 nan 0.000 0.444 328 L N -0.613 120.620 121.223 0.017 0.000 2.211 328 L HA -0.151 4.190 4.340 0.002 0.000 0.216 328 L C 1.810 178.696 176.870 0.026 0.000 1.092 328 L CA 1.527 56.347 54.840 -0.032 0.000 0.767 328 L CB -0.830 41.112 42.059 -0.196 0.000 0.894 328 L HN 0.738 nan 8.230 nan 0.000 0.437 329 G N -0.598 108.227 108.800 0.042 0.000 2.273 329 G HA2 -0.256 3.705 3.960 0.002 0.000 0.280 329 G HA3 -0.256 3.705 3.960 0.002 0.000 0.280 329 G C 0.167 175.113 174.900 0.076 0.000 1.047 329 G CA -0.159 44.982 45.100 0.068 0.000 0.869 329 G HN 0.150 nan 8.290 nan 0.000 0.502 330 L N 0.408 121.642 121.223 0.018 0.000 2.331 330 L HA 0.523 4.864 4.340 0.002 0.000 0.278 330 L C 1.129 177.815 176.870 -0.307 0.000 1.106 330 L CA 0.057 54.843 54.840 -0.091 0.000 0.824 330 L CB 0.702 42.790 42.059 0.048 0.000 1.142 330 L HN 0.610 nan 8.230 nan 0.000 0.443 331 R N 2.990 122.978 120.500 -0.852 0.000 2.795 331 R HA 0.598 4.939 4.340 0.002 0.000 0.275 331 R C -1.457 174.672 176.300 -0.286 0.000 0.981 331 R CA -0.888 54.891 56.100 -0.536 0.000 0.917 331 R CB 2.526 32.520 30.300 -0.510 0.000 1.202 331 R HN 0.561 nan 8.270 nan 0.000 0.469 332 W N 2.029 123.205 121.300 -0.207 0.000 3.032 332 W HA 0.366 5.027 4.660 0.002 0.000 0.341 332 W C -1.035 175.562 176.519 0.131 0.000 1.202 332 W CA -1.019 56.328 57.345 0.003 0.000 1.132 332 W CB 2.167 31.561 29.460 -0.109 0.000 1.465 332 W HN 0.683 nan 8.180 nan 0.000 0.576 333 Y N 0.281 120.591 120.300 0.016 0.000 2.392 333 Y HA 0.656 5.207 4.550 0.002 0.000 0.323 333 Y C 0.658 176.837 175.900 0.467 0.000 1.291 333 Y CA -0.193 57.986 58.100 0.131 0.000 1.345 333 Y CB 0.162 38.573 38.460 -0.081 0.000 1.320 333 Y HN 0.319 nan 8.280 nan 0.000 0.518 334 A N 0.838 124.015 122.820 0.594 0.000 1.901 334 A HA 0.136 4.457 4.320 0.002 0.000 0.210 334 A C 0.501 178.409 177.584 0.539 0.000 1.208 334 A CA 0.210 52.614 52.037 0.613 0.000 0.644 334 A CB -0.371 18.888 19.000 0.431 0.000 0.863 334 A HN 0.646 nan 8.150 nan 0.000 0.454 335 L N 2.563 124.054 121.223 0.448 0.000 2.295 335 L HA 0.355 4.697 4.340 0.002 0.000 0.288 335 L C -2.499 174.468 176.870 0.162 0.000 1.079 335 L CA -2.135 52.845 54.840 0.233 0.000 0.830 335 L CB 0.973 43.116 42.059 0.141 0.000 1.200 335 L HN 0.045 nan 8.230 nan 0.000 0.438 336 P HA 0.324 nan 4.420 nan 0.000 0.287 336 P C -1.400 175.769 177.300 -0.218 0.000 1.307 336 P CA -0.323 62.608 63.100 -0.281 0.000 0.777 336 P CB 1.307 32.523 31.700 -0.807 0.000 0.883 337 A N 4.260 126.970 122.820 -0.184 0.000 2.605 337 A HA 0.453 4.774 4.320 0.002 0.000 0.293 337 A C -0.248 177.130 177.584 -0.343 0.000 1.216 337 A CA -0.623 51.251 52.037 -0.272 0.000 0.742 337 A CB 0.576 19.454 19.000 -0.204 0.000 1.170 337 A HN 0.289 nan 8.150 nan 0.000 0.443 338 V N 2.108 121.638 119.914 -0.641 0.000 2.655 338 V HA 0.342 4.463 4.120 0.002 0.000 0.300 338 V C 1.170 177.072 176.094 -0.320 0.000 1.044 338 V CA 0.878 62.829 62.300 -0.582 0.000 1.095 338 V CB 0.890 32.167 31.823 -0.910 0.000 0.952 338 V HN 1.077 nan 8.190 nan 0.000 0.485 339 S N 1.233 116.899 115.700 -0.055 0.000 2.651 339 S HA 0.019 4.490 4.470 0.002 0.000 0.259 339 S C 0.932 175.629 174.600 0.162 0.000 1.073 339 S CA 0.131 58.380 58.200 0.082 0.000 1.090 339 S CB -0.396 62.831 63.200 0.046 0.000 1.042 339 S HN 0.894 nan 8.310 nan 0.000 0.581 340 N N 0.802 119.593 118.700 0.151 0.000 2.268 340 N HA 0.281 5.022 4.740 0.002 0.000 0.204 340 N C 0.451 176.091 175.510 0.216 0.000 1.124 340 N CA -0.311 52.837 53.050 0.164 0.000 0.838 340 N CB -0.037 38.526 38.487 0.126 0.000 0.994 340 N HN 0.279 nan 8.380 nan 0.000 0.489 341 M N 0.579 120.358 119.600 0.298 0.000 2.369 341 M HA 0.307 4.788 4.480 0.002 0.000 0.291 341 M C -0.643 175.824 176.300 0.278 0.000 1.178 341 M CA -0.865 54.635 55.300 0.332 0.000 0.996 341 M CB 1.740 34.623 32.600 0.472 0.000 1.472 341 M HN 0.109 nan 8.290 nan 0.000 0.496 342 L N 2.296 123.643 121.223 0.207 0.000 2.342 342 L HA 0.383 4.724 4.340 0.002 0.000 0.276 342 L C -1.283 175.605 176.870 0.030 0.000 0.997 342 L CA -0.840 54.077 54.840 0.128 0.000 0.838 342 L CB 1.145 43.258 42.059 0.090 0.000 1.224 342 L HN 0.482 nan 8.230 nan 0.000 0.416 343 L N 5.185 126.401 121.223 -0.012 0.000 2.407 343 L HA 0.294 4.635 4.340 0.002 0.000 0.282 343 L C 0.078 176.894 176.870 -0.089 0.000 1.110 343 L CA 0.612 55.293 54.840 -0.264 0.000 0.863 343 L CB 0.294 42.110 42.059 -0.405 0.000 1.207 343 L HN 0.569 nan 8.230 nan 0.000 0.454 344 E N 6.539 126.637 120.200 -0.171 0.000 2.200 344 E HA 0.407 4.758 4.350 0.002 0.000 0.283 344 E C -1.257 175.244 176.600 -0.166 0.000 1.015 344 E CA -0.261 56.089 56.400 -0.084 0.000 0.819 344 E CB 0.792 30.447 29.700 -0.074 0.000 1.081 344 E HN 0.632 nan 8.360 nan 0.000 0.397 345 I N 1.541 122.033 120.570 -0.130 0.000 2.692 345 I HA 0.244 4.415 4.170 0.002 0.000 0.293 345 I C 0.767 176.670 176.117 -0.357 0.000 1.200 345 I CA -0.909 60.199 61.300 -0.320 0.000 1.036 345 I CB 2.184 39.904 38.000 -0.466 0.000 1.258 345 I HN 0.695 nan 8.210 nan 0.000 0.421 346 G N 3.771 112.238 108.800 -0.556 0.000 2.449 346 G HA2 -0.101 3.860 3.960 0.002 0.000 0.304 346 G HA3 -0.101 3.860 3.960 0.002 0.000 0.304 346 G C 1.116 176.049 174.900 0.055 0.000 0.962 346 G CA 1.124 46.057 45.100 -0.278 0.000 0.943 346 G HN 1.696 nan 8.290 nan 0.000 0.514 347 G N -1.655 107.162 108.800 0.029 0.000 2.396 347 G HA2 -0.319 3.642 3.960 0.002 0.000 0.242 347 G HA3 -0.319 3.642 3.960 0.002 0.000 0.242 347 G C 0.788 175.697 174.900 0.016 0.000 1.069 347 G CA 0.750 45.885 45.100 0.058 0.000 0.633 347 G HN 1.278 nan 8.290 nan 0.000 0.517 348 L N 0.504 121.709 121.223 -0.031 0.000 2.474 348 L HA 0.565 4.906 4.340 0.002 0.000 0.259 348 L C 0.625 177.467 176.870 -0.047 0.000 1.232 348 L CA 0.094 54.867 54.840 -0.113 0.000 0.821 348 L CB 0.297 42.213 42.059 -0.238 0.000 1.108 348 L HN 0.233 nan 8.230 nan 0.000 0.495 349 E N 0.628 120.711 120.200 -0.196 0.000 2.274 349 E HA 0.375 4.726 4.350 0.002 0.000 0.269 349 E C -1.728 174.738 176.600 -0.223 0.000 0.891 349 E CA -0.446 55.904 56.400 -0.084 0.000 0.784 349 E CB 1.987 31.644 29.700 -0.071 0.000 1.225 349 E HN 0.190 nan 8.360 nan 0.000 0.412 350 F N 1.371 121.276 119.950 -0.075 0.000 2.375 350 F HA 0.214 4.742 4.527 0.002 0.000 0.361 350 F C 1.243 177.059 175.800 0.027 0.000 1.117 350 F CA -0.513 57.467 58.000 -0.034 0.000 1.037 350 F CB 1.664 40.618 39.000 -0.076 0.000 1.192 350 F HN 0.326 nan 8.300 nan 0.000 0.452 351 S N 1.326 117.131 115.700 0.174 0.000 2.388 351 S HA 0.204 4.675 4.470 0.002 0.000 0.223 351 S C 0.941 175.669 174.600 0.214 0.000 1.034 351 S CA 0.445 58.743 58.200 0.163 0.000 0.963 351 S CB 0.075 63.359 63.200 0.141 0.000 0.827 351 S HN 0.560 nan 8.310 nan 0.000 0.481 352 A N 0.841 123.819 122.820 0.264 0.000 2.292 352 A HA 0.800 5.122 4.320 0.002 0.000 0.319 352 A C -0.078 177.739 177.584 0.388 0.000 1.206 352 A CA -0.297 51.929 52.037 0.315 0.000 0.835 352 A CB 0.675 19.835 19.000 0.266 0.000 1.164 352 A HN 0.600 nan 8.150 nan 0.000 0.505 353 A N 4.017 127.059 122.820 0.370 0.000 3.208 353 A HA 0.557 4.878 4.320 0.002 0.000 0.252 353 A C -3.051 174.781 177.584 0.413 0.000 1.225 353 A CA -0.780 51.443 52.037 0.311 0.000 0.980 353 A CB 0.181 19.283 19.000 0.170 0.000 1.414 353 A HN 0.554 nan 8.150 nan 0.000 0.721 354 P HA 0.423 nan 4.420 nan 0.000 0.266 354 P C -0.615 176.975 177.300 0.484 0.000 1.195 354 P CA 0.517 63.823 63.100 0.342 0.000 0.768 354 P CB 0.130 31.928 31.700 0.163 0.000 0.838 355 F N -0.912 119.110 119.950 0.119 0.000 2.578 355 F HA 0.689 5.217 4.527 0.002 0.000 0.311 355 F C -0.844 174.938 175.800 -0.030 0.000 1.094 355 F CA -1.113 56.931 58.000 0.074 0.000 0.923 355 F CB 1.936 40.891 39.000 -0.075 0.000 1.230 355 F HN 0.306 nan 8.300 nan 0.000 0.450 356 S N 1.183 116.927 115.700 0.074 0.000 2.736 356 S HA 0.742 5.213 4.470 0.002 0.000 0.285 356 S C -0.384 174.161 174.600 -0.092 0.000 1.163 356 S CA -0.242 57.931 58.200 -0.046 0.000 1.025 356 S CB 0.963 64.232 63.200 0.115 0.000 1.030 356 S HN 1.268 nan 8.310 nan 0.000 0.486 357 G N 1.820 110.472 108.800 -0.248 0.000 3.411 357 G HA2 0.706 4.667 3.960 0.002 0.000 0.186 357 G HA3 0.706 4.667 3.960 0.002 0.000 0.186 357 G C -0.589 174.252 174.900 -0.098 0.000 1.766 357 G CA -0.274 44.623 45.100 -0.337 0.000 0.971 357 G HN 1.039 nan 8.290 nan 0.000 0.590 358 W N -2.435 118.818 121.300 -0.078 0.000 3.118 358 W HA 0.750 5.411 4.660 0.002 0.000 0.328 358 W C -1.914 174.559 176.519 -0.076 0.000 1.239 358 W CA -2.380 54.920 57.345 -0.075 0.000 1.176 358 W CB 0.328 29.783 29.460 -0.009 0.000 1.433 358 W HN 0.344 nan 8.180 nan 0.000 0.562 359 Y N 2.844 123.272 120.300 0.213 0.000 2.326 359 Y HA 0.320 4.871 4.550 0.002 0.000 0.333 359 Y C 0.817 176.739 175.900 0.038 0.000 1.240 359 Y CA -0.862 57.259 58.100 0.034 0.000 1.365 359 Y CB 1.282 39.675 38.460 -0.113 0.000 1.289 359 Y HN 0.498 nan 8.280 nan 0.000 0.548 360 M N 2.680 122.424 119.600 0.239 0.000 2.088 360 M HA 0.197 4.678 4.480 0.002 0.000 0.346 360 M C 1.063 177.364 176.300 0.002 0.000 1.111 360 M CA -0.273 55.093 55.300 0.111 0.000 1.017 360 M CB 1.011 33.663 32.600 0.088 0.000 1.568 360 M HN 0.867 nan 8.290 nan 0.000 0.445 361 S N 1.999 117.670 115.700 -0.049 0.000 2.422 361 S HA -0.262 4.210 4.470 0.002 0.000 0.241 361 S C 1.451 175.984 174.600 -0.111 0.000 1.076 361 S CA 2.569 60.706 58.200 -0.105 0.000 1.066 361 S CB -1.467 61.716 63.200 -0.030 0.000 0.890 361 S HN 0.923 nan 8.310 nan 0.000 0.465 362 T N -0.469 114.048 114.554 -0.060 0.000 2.867 362 T HA -0.011 4.340 4.350 0.002 0.000 0.268 362 T C 1.585 176.175 174.700 -0.182 0.000 1.057 362 T CA 1.252 63.267 62.100 -0.142 0.000 1.136 362 T CB -0.627 68.111 68.868 -0.216 0.000 0.874 362 T HN 0.622 nan 8.240 nan 0.000 0.466 363 E N 1.052 121.158 120.200 -0.156 0.000 2.058 363 E HA -0.064 4.287 4.350 0.002 0.000 0.194 363 E C 2.081 178.455 176.600 -0.377 0.000 0.997 363 E CA 1.544 57.841 56.400 -0.172 0.000 0.801 363 E CB -0.396 29.310 29.700 0.011 0.000 0.746 363 E HN 0.582 nan 8.360 nan 0.000 0.450 364 I N 0.311 120.533 120.570 -0.580 0.000 2.233 364 I HA -0.144 4.027 4.170 0.002 0.000 0.243 364 I C 2.458 178.269 176.117 -0.510 0.000 1.093 364 I CA 1.093 61.898 61.300 -0.824 0.000 1.380 364 I CB -0.581 36.890 38.000 -0.882 0.000 1.067 364 I HN 0.151 nan 8.210 nan 0.000 0.413 365 G N 0.409 109.027 108.800 -0.303 0.000 2.556 365 G HA2 -0.195 3.766 3.960 0.002 0.000 0.215 365 G HA3 -0.195 3.766 3.960 0.002 0.000 0.215 365 G C 1.647 176.457 174.900 -0.151 0.000 1.258 365 G CA 1.442 46.439 45.100 -0.172 0.000 0.811 365 G HN 0.256 nan 8.290 nan 0.000 0.557 366 T N 0.437 114.897 114.554 -0.156 0.000 2.770 366 T HA 0.026 4.377 4.350 0.002 0.000 0.263 366 T C 2.488 177.115 174.700 -0.121 0.000 1.039 366 T CA 0.904 62.925 62.100 -0.133 0.000 1.142 366 T CB 0.024 68.792 68.868 -0.165 0.000 0.868 366 T HN 0.051 nan 8.240 nan 0.000 0.435 367 R N 1.145 121.558 120.500 -0.146 0.000 2.005 367 R HA 0.243 4.585 4.340 0.002 0.000 0.213 367 R C 2.277 178.528 176.300 -0.081 0.000 1.308 367 R CA 0.409 56.444 56.100 -0.107 0.000 1.022 367 R CB -1.364 28.869 30.300 -0.112 0.000 0.883 367 R HN 0.207 nan 8.270 nan 0.000 0.470 368 N N 1.333 119.952 118.700 -0.135 0.000 2.165 368 N HA -0.223 4.518 4.740 0.002 0.000 0.200 368 N C 1.801 177.265 175.510 -0.076 0.000 0.991 368 N CA 1.686 54.634 53.050 -0.171 0.000 0.904 368 N CB -0.467 37.647 38.487 -0.622 0.000 1.068 368 N HN 0.206 nan 8.380 nan 0.000 0.530 369 L N -1.331 119.797 121.223 -0.157 0.000 2.354 369 L HA 0.047 4.389 4.340 0.002 0.000 0.212 369 L C 1.543 178.460 176.870 0.078 0.000 1.091 369 L CA 0.385 55.214 54.840 -0.019 0.000 0.828 369 L CB 0.250 42.265 42.059 -0.074 0.000 0.973 369 L HN 0.251 nan 8.230 nan 0.000 0.461 370 C N -2.119 117.198 119.300 0.028 0.000 3.097 370 C HA 0.163 4.625 4.460 0.002 0.000 0.335 370 C C 0.785 175.798 174.990 0.037 0.000 1.283 370 C CA -0.957 58.085 59.018 0.040 0.000 1.778 370 C CB -0.093 27.650 27.740 0.004 0.000 2.365 370 C HN 0.291 nan 8.230 nan 0.000 0.627 371 D N 2.430 122.843 120.400 0.022 0.000 2.583 371 D HA 0.011 4.652 4.640 0.002 0.000 0.232 371 D C -1.485 174.838 176.300 0.039 0.000 1.128 371 D CA -0.439 53.571 54.000 0.015 0.000 0.859 371 D CB 0.680 41.487 40.800 0.011 0.000 1.169 371 D HN 0.142 nan 8.370 nan 0.000 0.481 372 P HA -0.150 nan 4.420 nan 0.000 0.215 372 P C 1.200 178.519 177.300 0.031 0.000 1.153 372 P CA 1.478 64.599 63.100 0.035 0.000 0.853 372 P CB 0.107 31.823 31.700 0.025 0.000 0.788 373 S N -2.062 113.651 115.700 0.022 0.000 2.595 373 S HA 0.010 4.481 4.470 0.002 0.000 0.235 373 S C 1.155 175.766 174.600 0.018 0.000 0.974 373 S CA 0.434 58.644 58.200 0.017 0.000 0.942 373 S CB -0.512 62.697 63.200 0.015 0.000 0.766 373 S HN -0.034 nan 8.310 nan 0.000 0.536 374 R N -0.173 120.348 120.500 0.035 0.000 3.139 374 R HA 0.400 4.741 4.340 0.002 0.000 0.218 374 R C 0.914 177.238 176.300 0.039 0.000 1.637 374 R CA -0.740 55.386 56.100 0.044 0.000 0.971 374 R CB -0.936 29.444 30.300 0.132 0.000 2.211 374 R HN 0.222 nan 8.270 nan 0.000 0.535 375 Y N 1.286 121.658 120.300 0.119 0.000 2.298 375 Y HA -0.208 4.343 4.550 0.002 0.000 0.287 375 Y C 0.803 176.758 175.900 0.091 0.000 1.164 375 Y CA 1.825 59.999 58.100 0.124 0.000 1.229 375 Y CB -0.244 38.334 38.460 0.196 0.000 0.977 375 Y HN 0.611 nan 8.280 nan 0.000 0.538 376 N N 0.420 119.253 118.700 0.222 0.000 2.688 376 N HA -0.228 4.514 4.740 0.002 0.000 0.258 376 N C 0.267 175.866 175.510 0.147 0.000 1.016 376 N CA 0.296 53.432 53.050 0.143 0.000 0.747 376 N CB -1.009 37.538 38.487 0.100 0.000 0.895 376 N HN 0.585 nan 8.380 nan 0.000 0.543 377 I N -3.038 117.626 120.570 0.156 0.000 3.956 377 I HA 0.116 4.287 4.170 0.002 0.000 0.333 377 I C 1.725 177.921 176.117 0.133 0.000 1.302 377 I CA -0.457 60.925 61.300 0.136 0.000 1.122 377 I CB 0.088 38.166 38.000 0.130 0.000 1.013 377 I HN 0.130 nan 8.210 nan 0.000 0.405 378 L N 1.618 122.931 121.223 0.150 0.000 1.991 378 L HA -0.286 4.056 4.340 0.002 0.000 0.221 378 L C 2.634 179.667 176.870 0.272 0.000 1.079 378 L CA 2.301 57.257 54.840 0.194 0.000 0.778 378 L CB -0.744 41.411 42.059 0.160 0.000 0.893 378 L HN 0.479 nan 8.230 nan 0.000 0.437 379 E N -1.045 119.326 120.200 0.284 0.000 2.058 379 E HA -0.250 4.102 4.350 0.002 0.000 0.194 379 E C 1.765 178.387 176.600 0.037 0.000 0.997 379 E CA 1.371 57.874 56.400 0.172 0.000 0.801 379 E CB -0.044 29.701 29.700 0.076 0.000 0.746 379 E HN 0.536 nan 8.360 nan 0.000 0.450 380 D N 0.124 120.543 120.400 0.033 0.000 2.380 380 D HA -0.223 4.418 4.640 0.002 0.000 0.198 380 D C 2.007 178.281 176.300 -0.044 0.000 1.027 380 D CA 1.950 55.937 54.000 -0.022 0.000 0.880 380 D CB -0.729 40.069 40.800 -0.003 0.000 1.064 380 D HN 0.116 nan 8.370 nan 0.000 0.465 381 V N 1.292 121.221 119.914 0.025 0.000 2.660 381 V HA -0.245 3.876 4.120 0.002 0.000 0.257 381 V C 2.363 178.532 176.094 0.124 0.000 1.088 381 V CA 1.768 64.129 62.300 0.102 0.000 1.106 381 V CB -0.925 31.039 31.823 0.235 0.000 0.686 381 V HN 0.264 nan 8.190 nan 0.000 0.481 382 A N -0.350 122.537 122.820 0.113 0.000 1.930 382 A HA -0.045 4.277 4.320 0.002 0.000 0.215 382 A C 2.347 179.918 177.584 -0.022 0.000 1.176 382 A CA 1.473 53.590 52.037 0.134 0.000 0.632 382 A CB -0.402 18.767 19.000 0.283 0.000 0.819 382 A HN 0.330 nan 8.150 nan 0.000 0.445 383 V N -0.282 119.561 119.914 -0.119 0.000 2.295 383 V HA -0.325 3.796 4.120 0.002 0.000 0.246 383 V C 2.667 178.613 176.094 -0.245 0.000 1.049 383 V CA 1.973 64.162 62.300 -0.184 0.000 1.024 383 V CB -1.248 30.459 31.823 -0.193 0.000 0.648 383 V HN 0.718 nan 8.190 nan 0.000 0.447 384 C N -0.096 118.978 119.300 -0.377 0.000 2.367 384 C HA -0.289 4.172 4.460 0.002 0.000 0.276 384 C C 2.615 177.303 174.990 -0.502 0.000 1.195 384 C CA 1.379 59.930 59.018 -0.778 0.000 1.756 384 C CB -1.149 25.710 27.740 -1.468 0.000 2.046 384 C HN 0.514 nan 8.230 nan 0.000 0.453 385 M N 0.713 120.259 119.600 -0.090 0.000 2.800 385 M HA -0.060 4.421 4.480 0.002 0.000 0.235 385 M C 0.806 177.149 176.300 0.071 0.000 1.057 385 M CA 0.970 56.386 55.300 0.194 0.000 1.066 385 M CB -0.810 31.952 32.600 0.270 0.000 1.558 385 M HN 0.440 nan 8.290 nan 0.000 0.551 386 D N 0.681 121.056 120.400 -0.042 0.000 2.955 386 D HA -0.203 4.438 4.640 0.002 0.000 0.226 386 D C -0.141 176.147 176.300 -0.020 0.000 1.178 386 D CA 0.648 54.621 54.000 -0.045 0.000 0.808 386 D CB -0.612 40.178 40.800 -0.018 0.000 1.099 386 D HN 0.378 nan 8.370 nan 0.000 0.421 387 L N -0.081 121.140 121.223 -0.003 0.000 2.506 387 L HA 0.192 4.534 4.340 0.002 0.000 0.199 387 L C 1.198 178.032 176.870 -0.061 0.000 1.178 387 L CA 0.077 54.929 54.840 0.021 0.000 0.868 387 L CB 0.119 42.243 42.059 0.109 0.000 1.451 387 L HN -0.081 nan 8.230 nan 0.000 0.526 388 D N -0.986 119.379 120.400 -0.058 0.000 2.438 388 D HA 0.131 4.772 4.640 0.002 0.000 0.257 388 D C 0.468 176.524 176.300 -0.407 0.000 1.148 388 D CA -0.233 53.676 54.000 -0.153 0.000 0.902 388 D CB 1.325 42.103 40.800 -0.038 0.000 1.062 388 D HN 0.442 nan 8.370 nan 0.000 0.518 389 T N 2.445 116.539 114.554 -0.767 0.000 2.803 389 T HA -0.159 4.192 4.350 0.002 0.000 0.269 389 T C 1.959 176.373 174.700 -0.476 0.000 1.052 389 T CA 0.831 62.168 62.100 -1.272 0.000 1.136 389 T CB 0.099 68.334 68.868 -1.054 0.000 0.864 389 T HN 0.423 nan 8.240 nan 0.000 0.467 390 R N 0.724 121.077 120.500 -0.244 0.000 2.153 390 R HA -0.095 4.247 4.340 0.002 0.000 0.252 390 R C 1.435 177.751 176.300 0.027 0.000 1.158 390 R CA 1.325 57.375 56.100 -0.084 0.000 0.975 390 R CB -0.717 29.547 30.300 -0.059 0.000 0.871 390 R HN 0.391 nan 8.270 nan 0.000 0.450 391 T N -1.459 113.157 114.554 0.104 0.000 2.900 391 T HA 0.193 4.544 4.350 0.002 0.000 0.295 391 T C 1.051 175.959 174.700 0.347 0.000 1.044 391 T CA -0.359 61.850 62.100 0.181 0.000 0.995 391 T CB 2.103 71.038 68.868 0.111 0.000 1.072 391 T HN 0.238 nan 8.240 nan 0.000 0.473 392 T N 0.687 115.388 114.554 0.245 0.000 2.867 392 T HA -0.064 4.288 4.350 0.002 0.000 0.268 392 T C 2.048 176.791 174.700 0.072 0.000 1.057 392 T CA 1.418 63.599 62.100 0.136 0.000 1.136 392 T CB -0.624 68.266 68.868 0.037 0.000 0.874 392 T HN 0.737 nan 8.240 nan 0.000 0.466 393 S N 1.930 117.683 115.700 0.088 0.000 2.727 393 S HA 0.031 4.502 4.470 0.002 0.000 0.226 393 S C 1.719 176.369 174.600 0.083 0.000 0.963 393 S CA 0.479 58.715 58.200 0.060 0.000 0.950 393 S CB -0.866 62.364 63.200 0.049 0.000 0.779 393 S HN 0.653 nan 8.310 nan 0.000 0.532 394 S N 0.657 116.446 115.700 0.149 0.000 2.539 394 S HA 0.331 4.802 4.470 0.002 0.000 0.221 394 S C 0.920 175.611 174.600 0.152 0.000 0.987 394 S CA -0.049 58.248 58.200 0.161 0.000 0.929 394 S CB -0.797 62.529 63.200 0.209 0.000 0.832 394 S HN 0.617 nan 8.310 nan 0.000 0.492 395 L N 0.735 121.999 121.223 0.067 0.000 4.555 395 L HA -0.225 4.116 4.340 0.002 0.000 0.431 395 L C 1.941 178.797 176.870 -0.023 0.000 1.136 395 L CA 1.071 55.889 54.840 -0.037 0.000 0.972 395 L CB -2.530 39.524 42.059 -0.009 0.000 1.999 395 L HN 0.773 nan 8.230 nan 0.000 0.900 396 W N 0.514 121.823 121.300 0.014 0.000 2.308 396 W HA -0.296 4.364 4.660 0.001 0.000 0.301 396 W C 1.770 178.301 176.519 0.021 0.000 1.220 396 W CA 1.627 58.983 57.345 0.019 0.000 1.240 396 W CB -0.897 28.572 29.460 0.014 0.000 1.142 396 W HN 0.223 nan 8.180 nan 0.000 0.521 397 K N 0.892 120.841 120.400 -0.751 0.000 2.057 397 K HA -0.156 4.166 4.320 0.002 0.000 0.207 397 K C 1.704 178.148 176.600 -0.261 0.000 1.049 397 K CA 2.276 58.151 56.287 -0.685 0.000 0.931 397 K CB -0.365 31.559 32.500 -0.960 0.000 0.714 397 K HN 0.091 nan 8.250 nan 0.000 0.440 398 D N 0.403 120.682 120.400 -0.202 0.000 2.137 398 D HA -0.108 4.533 4.640 0.002 0.000 0.202 398 D C 1.596 177.880 176.300 -0.026 0.000 0.970 398 D CA 0.921 54.860 54.000 -0.102 0.000 0.837 398 D CB -0.077 40.669 40.800 -0.090 0.000 0.981 398 D HN 0.117 nan 8.370 nan 0.000 0.475 399 K N 0.908 121.317 120.400 0.016 0.000 2.032 399 K HA -0.098 4.223 4.320 0.002 0.000 0.209 399 K C 2.196 178.850 176.600 0.091 0.000 1.048 399 K CA 1.427 57.756 56.287 0.069 0.000 0.927 399 K CB -0.109 32.457 32.500 0.110 0.000 0.712 399 K HN 0.045 nan 8.250 nan 0.000 0.441 400 A N 1.014 123.906 122.820 0.120 0.000 1.930 400 A HA -0.081 4.240 4.320 0.002 0.000 0.217 400 A C 2.288 179.929 177.584 0.096 0.000 1.175 400 A CA 1.718 53.843 52.037 0.146 0.000 0.627 400 A CB -0.651 18.473 19.000 0.205 0.000 0.815 400 A HN 0.360 nan 8.150 nan 0.000 0.443 401 A N -0.762 122.082 122.820 0.041 0.000 2.019 401 A HA 0.021 4.342 4.320 0.002 0.000 0.219 401 A C 2.121 179.712 177.584 0.012 0.000 1.164 401 A CA 1.793 53.834 52.037 0.007 0.000 0.644 401 A CB -0.585 18.387 19.000 -0.047 0.000 0.805 401 A HN 0.377 nan 8.150 nan 0.000 0.449 402 V N -0.178 119.753 119.914 0.028 0.000 2.725 402 V HA -0.072 4.049 4.120 0.002 0.000 0.247 402 V C 2.284 178.410 176.094 0.054 0.000 1.058 402 V CA 1.545 63.870 62.300 0.042 0.000 1.080 402 V CB -0.353 31.499 31.823 0.048 0.000 0.713 402 V HN 0.495 nan 8.190 nan 0.000 0.465 403 E N 0.092 120.323 120.200 0.051 0.000 2.158 403 E HA -0.045 4.306 4.350 0.002 0.000 0.191 403 E C 2.109 178.694 176.600 -0.025 0.000 0.982 403 E CA 1.004 57.410 56.400 0.010 0.000 0.823 403 E CB -0.060 29.594 29.700 -0.076 0.000 0.766 403 E HN 0.536 nan 8.360 nan 0.000 0.468 404 I N 1.273 121.875 120.570 0.053 0.000 2.233 404 I HA -0.234 3.937 4.170 0.002 0.000 0.243 404 I C 2.108 178.231 176.117 0.010 0.000 1.093 404 I CA 0.872 62.229 61.300 0.096 0.000 1.380 404 I CB -0.304 37.805 38.000 0.182 0.000 1.067 404 I HN 0.045 nan 8.210 nan 0.000 0.413 405 N N 0.560 119.266 118.700 0.010 0.000 2.060 405 N HA -0.254 4.488 4.740 0.002 0.000 0.195 405 N C 1.742 177.265 175.510 0.022 0.000 1.028 405 N CA 1.294 54.347 53.050 0.006 0.000 0.861 405 N CB -0.140 38.359 38.487 0.021 0.000 1.029 405 N HN 0.161 nan 8.380 nan 0.000 0.428 406 L N 0.209 121.449 121.223 0.027 0.000 2.275 406 L HA 0.092 4.434 4.340 0.002 0.000 0.215 406 L C 1.813 178.670 176.870 -0.022 0.000 1.119 406 L CA 1.143 55.996 54.840 0.022 0.000 0.790 406 L CB -0.586 41.501 42.059 0.046 0.000 0.919 406 L HN 0.124 nan 8.230 nan 0.000 0.443 407 A N -1.177 121.596 122.820 -0.078 0.000 1.855 407 A HA -0.050 4.271 4.320 0.002 0.000 0.213 407 A C 2.199 179.741 177.584 -0.069 0.000 1.195 407 A CA 1.444 53.346 52.037 -0.226 0.000 0.610 407 A CB -1.000 17.538 19.000 -0.770 0.000 0.837 407 A HN 0.204 nan 8.150 nan 0.000 0.444 408 V N -0.009 119.898 119.914 -0.011 0.000 2.380 408 V HA -0.288 3.833 4.120 0.002 0.000 0.251 408 V C 2.510 178.732 176.094 0.213 0.000 1.063 408 V CA 2.121 64.484 62.300 0.105 0.000 1.055 408 V CB -0.702 31.140 31.823 0.032 0.000 0.657 408 V HN 0.563 nan 8.190 nan 0.000 0.455 409 L N -1.259 120.034 121.223 0.117 0.000 1.993 409 L HA -0.142 4.199 4.340 0.002 0.000 0.206 409 L C 2.474 179.427 176.870 0.138 0.000 1.074 409 L CA 1.994 56.902 54.840 0.113 0.000 0.746 409 L CB -0.607 41.486 42.059 0.056 0.000 0.896 409 L HN 0.421 nan 8.230 nan 0.000 0.435 410 H N -0.135 118.927 119.070 -0.015 0.000 2.314 410 H HA -0.324 4.234 4.556 0.002 0.000 0.288 410 H C 2.294 177.613 175.328 -0.014 0.000 1.091 410 H CA 2.638 58.656 56.048 -0.051 0.000 1.155 410 H CB -0.546 29.131 29.762 -0.141 0.000 1.362 410 H HN 0.399 nan 8.280 nan 0.000 0.530 411 S N -0.386 115.352 115.700 0.063 0.000 2.429 411 S HA -0.331 4.140 4.470 0.002 0.000 0.251 411 S C 2.106 176.608 174.600 -0.164 0.000 1.104 411 S CA 1.996 60.160 58.200 -0.060 0.000 1.130 411 S CB -1.022 62.136 63.200 -0.070 0.000 1.000 411 S HN 0.421 nan 8.310 nan 0.000 0.449 412 F N 1.540 121.453 119.950 -0.061 0.000 2.187 412 F HA 0.004 4.532 4.527 0.002 0.000 0.295 412 F C 2.822 178.568 175.800 -0.090 0.000 1.091 412 F CA 1.023 58.995 58.000 -0.047 0.000 1.308 412 F CB -0.496 38.495 39.000 -0.015 0.000 1.030 412 F HN 0.151 nan 8.300 nan 0.000 0.487 413 Q N -0.108 119.722 119.800 0.050 0.000 2.224 413 Q HA -0.158 4.184 4.340 0.002 0.000 0.203 413 Q C 2.133 178.048 176.000 -0.141 0.000 0.970 413 Q CA 0.992 56.762 55.803 -0.056 0.000 0.865 413 Q CB -0.225 28.461 28.738 -0.087 0.000 0.922 413 Q HN 0.412 nan 8.270 nan 0.000 0.445 414 L N -0.080 121.002 121.223 -0.234 0.000 2.023 414 L HA -0.064 4.277 4.340 0.002 0.000 0.205 414 L C 1.817 178.609 176.870 -0.130 0.000 1.073 414 L CA 1.476 56.177 54.840 -0.232 0.000 0.745 414 L CB -0.242 41.641 42.059 -0.293 0.000 0.900 414 L HN 0.120 nan 8.230 nan 0.000 0.435 415 A N -1.431 121.317 122.820 -0.120 0.000 2.276 415 A HA 0.040 4.361 4.320 0.002 0.000 0.212 415 A C 0.347 177.905 177.584 -0.044 0.000 1.230 415 A CA -0.121 51.861 52.037 -0.092 0.000 0.844 415 A CB -0.335 18.581 19.000 -0.141 0.000 0.860 415 A HN 0.331 nan 8.150 nan 0.000 0.486 416 K N -0.806 119.576 120.400 -0.030 0.000 3.974 416 K HA -0.125 4.196 4.320 0.002 0.000 0.280 416 K C -0.936 175.679 176.600 0.025 0.000 0.949 416 K CA 0.742 57.022 56.287 -0.012 0.000 0.817 416 K CB -2.247 30.240 32.500 -0.022 0.000 1.535 416 K HN 0.344 nan 8.250 nan 0.000 0.444 417 V N 0.933 120.898 119.914 0.085 0.000 2.733 417 V HA 0.241 4.362 4.120 0.002 0.000 0.306 417 V C 0.377 176.564 176.094 0.156 0.000 1.084 417 V CA -0.928 61.481 62.300 0.182 0.000 0.905 417 V CB 2.402 34.457 31.823 0.387 0.000 1.010 417 V HN 0.407 nan 8.190 nan 0.000 0.424 418 T N 5.500 120.060 114.554 0.010 0.000 2.928 418 T HA 0.515 4.866 4.350 0.002 0.000 0.305 418 T C -0.379 174.208 174.700 -0.189 0.000 1.035 418 T CA 0.573 62.550 62.100 -0.205 0.000 1.145 418 T CB 0.435 69.031 68.868 -0.454 0.000 0.963 418 T HN 0.442 nan 8.240 nan 0.000 0.545 419 I N 2.619 123.045 120.570 -0.241 0.000 2.918 419 I HA 0.596 4.768 4.170 0.002 0.000 0.301 419 I C -1.533 174.534 176.117 -0.084 0.000 1.312 419 I CA -0.853 60.315 61.300 -0.219 0.000 1.007 419 I CB 2.356 40.135 38.000 -0.368 0.000 1.281 419 I HN 0.418 nan 8.210 nan 0.000 0.440 420 V N 5.717 125.654 119.914 0.038 0.000 2.524 420 V HA 0.482 4.603 4.120 0.002 0.000 0.297 420 V C -1.258 174.872 176.094 0.060 0.000 1.035 420 V CA -0.438 61.916 62.300 0.090 0.000 0.867 420 V CB 1.754 33.728 31.823 0.252 0.000 1.004 420 V HN 0.894 nan 8.190 nan 0.000 0.426 421 D N 4.578 124.992 120.400 0.023 0.000 2.382 421 D HA 0.114 4.755 4.640 0.002 0.000 0.240 421 D C 1.422 177.704 176.300 -0.029 0.000 1.146 421 D CA 0.198 54.194 54.000 -0.006 0.000 0.897 421 D CB 0.549 41.315 40.800 -0.057 0.000 1.197 421 D HN 0.712 nan 8.370 nan 0.000 0.432 422 H N 1.173 120.202 119.070 -0.069 0.000 2.319 422 H HA -0.230 4.328 4.556 0.002 0.000 0.297 422 H C 1.320 176.575 175.328 -0.120 0.000 1.097 422 H CA 1.845 57.805 56.048 -0.148 0.000 1.285 422 H CB -1.046 28.554 29.762 -0.271 0.000 1.368 422 H HN 0.570 nan 8.280 nan 0.000 0.495 423 H N 1.556 120.452 119.070 -0.290 0.000 2.251 423 H HA -0.051 4.506 4.556 0.002 0.000 0.294 423 H C 2.619 177.924 175.328 -0.038 0.000 1.078 423 H CA 1.697 57.665 56.048 -0.134 0.000 1.246 423 H CB -0.684 28.955 29.762 -0.205 0.000 1.358 423 H HN 0.520 nan 8.280 nan 0.000 0.488 424 A N 1.167 124.041 122.820 0.090 0.000 1.978 424 A HA -0.119 4.203 4.320 0.002 0.000 0.220 424 A C 2.666 180.310 177.584 0.101 0.000 1.170 424 A CA 1.898 53.983 52.037 0.079 0.000 0.636 424 A CB -0.717 18.315 19.000 0.053 0.000 0.810 424 A HN 0.494 nan 8.150 nan 0.000 0.448 425 A N -0.575 122.304 122.820 0.098 0.000 1.898 425 A HA 0.015 4.336 4.320 0.002 0.000 0.214 425 A C 2.358 180.029 177.584 0.145 0.000 1.183 425 A CA 2.043 54.156 52.037 0.128 0.000 0.622 425 A CB -1.118 17.949 19.000 0.112 0.000 0.824 425 A HN 0.686 nan 8.150 nan 0.000 0.444 426 T N -2.333 112.291 114.554 0.117 0.000 2.951 426 T HA -0.038 4.313 4.350 0.002 0.000 0.268 426 T C 1.641 176.461 174.700 0.201 0.000 1.073 426 T CA 1.244 63.430 62.100 0.144 0.000 1.134 426 T CB -0.497 68.422 68.868 0.084 0.000 0.884 426 T HN 0.043 nan 8.240 nan 0.000 0.479 427 V N 2.802 122.813 119.914 0.161 0.000 2.358 427 V HA -0.146 3.976 4.120 0.002 0.000 0.246 427 V C 3.128 179.312 176.094 0.150 0.000 1.047 427 V CA 1.961 64.349 62.300 0.146 0.000 1.035 427 V CB -0.883 31.007 31.823 0.112 0.000 0.658 427 V HN 0.760 nan 8.190 nan 0.000 0.452 428 S N -0.538 115.259 115.700 0.161 0.000 2.436 428 S HA -0.106 4.365 4.470 0.002 0.000 0.228 428 S C 1.897 176.606 174.600 0.183 0.000 1.014 428 S CA 0.897 59.187 58.200 0.149 0.000 0.950 428 S CB -0.626 62.659 63.200 0.142 0.000 0.784 428 S HN 0.477 nan 8.310 nan 0.000 0.504 429 F N 2.319 122.321 119.950 0.087 0.000 2.075 429 F HA -0.003 4.525 4.527 0.002 0.000 0.297 429 F C 2.294 178.174 175.800 0.133 0.000 1.113 429 F CA 1.370 59.431 58.000 0.102 0.000 1.218 429 F CB -0.421 38.618 39.000 0.065 0.000 0.984 429 F HN 0.051 nan 8.300 nan 0.000 0.472 430 M N 0.636 120.383 119.600 0.244 0.000 2.190 430 M HA -0.323 4.159 4.480 0.002 0.000 0.252 430 M C 2.161 178.469 176.300 0.013 0.000 1.076 430 M CA 1.974 57.348 55.300 0.124 0.000 1.079 430 M CB -1.347 31.342 32.600 0.149 0.000 1.303 430 M HN 0.116 nan 8.290 nan 0.000 0.412 431 K N -0.808 119.614 120.400 0.036 0.000 1.978 431 K HA -0.218 4.103 4.320 0.002 0.000 0.214 431 K C 2.060 178.637 176.600 -0.038 0.000 1.049 431 K CA 2.268 58.563 56.287 0.014 0.000 0.939 431 K CB -1.066 31.461 32.500 0.045 0.000 0.721 431 K HN 0.486 nan 8.250 nan 0.000 0.441 432 H N 0.078 119.042 119.070 -0.177 0.000 2.400 432 H HA -0.145 4.412 4.556 0.002 0.000 0.295 432 H C 1.665 176.800 175.328 -0.321 0.000 1.118 432 H CA 2.277 58.172 56.048 -0.256 0.000 1.256 432 H CB -0.183 29.346 29.762 -0.388 0.000 1.365 432 H HN 0.173 nan 8.280 nan 0.000 0.502 433 L N -0.245 120.751 121.223 -0.377 0.000 1.921 433 L HA -0.226 4.115 4.340 0.002 0.000 0.219 433 L C 2.510 179.257 176.870 -0.204 0.000 1.081 433 L CA 1.819 56.474 54.840 -0.308 0.000 0.771 433 L CB -0.889 41.066 42.059 -0.173 0.000 0.888 433 L HN 0.455 nan 8.230 nan 0.000 0.433 434 D N 0.352 120.682 120.400 -0.116 0.000 2.472 434 D HA -0.328 4.313 4.640 0.002 0.000 0.194 434 D C 1.676 177.913 176.300 -0.106 0.000 1.023 434 D CA 2.653 56.605 54.000 -0.080 0.000 0.869 434 D CB -0.186 40.587 40.800 -0.046 0.000 0.997 434 D HN 0.266 nan 8.370 nan 0.000 0.463 435 N N 0.223 118.851 118.700 -0.119 0.000 2.144 435 N HA -0.183 4.558 4.740 0.002 0.000 0.195 435 N C 1.685 177.107 175.510 -0.147 0.000 1.006 435 N CA 1.646 54.629 53.050 -0.111 0.000 0.880 435 N CB -0.072 38.361 38.487 -0.090 0.000 1.018 435 N HN 0.401 nan 8.380 nan 0.000 0.443 436 E N -0.643 119.402 120.200 -0.258 0.000 2.127 436 E HA -0.061 4.290 4.350 0.002 0.000 0.191 436 E C 1.765 178.280 176.600 -0.143 0.000 0.964 436 E CA 0.209 56.461 56.400 -0.247 0.000 0.832 436 E CB -0.350 29.097 29.700 -0.421 0.000 0.790 436 E HN 0.289 nan 8.360 nan 0.000 0.465 437 Q N 2.067 121.790 119.800 -0.128 0.000 2.290 437 Q HA -0.203 4.138 4.340 0.002 0.000 0.211 437 Q C 1.600 177.570 176.000 -0.049 0.000 0.991 437 Q CA 1.747 57.511 55.803 -0.065 0.000 0.893 437 Q CB -0.021 28.685 28.738 -0.053 0.000 0.913 437 Q HN 0.131 nan 8.270 nan 0.000 0.428 438 K N -0.956 119.409 120.400 -0.057 0.000 1.992 438 K HA 0.079 4.400 4.320 0.002 0.000 0.210 438 K C 2.075 178.653 176.600 -0.036 0.000 1.036 438 K CA 0.838 57.101 56.287 -0.040 0.000 0.946 438 K CB -0.533 31.946 32.500 -0.036 0.000 0.742 438 K HN 0.205 nan 8.250 nan 0.000 0.442 439 A N 1.708 124.506 122.820 -0.037 0.000 1.896 439 A HA -0.229 4.093 4.320 0.002 0.000 0.220 439 A C 1.635 179.203 177.584 -0.027 0.000 1.206 439 A CA 2.065 54.089 52.037 -0.020 0.000 0.647 439 A CB -0.384 18.615 19.000 -0.001 0.000 0.828 439 A HN 0.354 nan 8.150 nan 0.000 0.455 440 R N -2.426 118.049 120.500 -0.042 0.000 2.569 440 R HA 0.351 4.692 4.340 0.002 0.000 0.422 440 R C 0.521 176.809 176.300 -0.020 0.000 0.980 440 R CA 0.266 56.347 56.100 -0.033 0.000 1.164 440 R CB 0.245 30.518 30.300 -0.045 0.000 1.520 440 R HN 0.775 nan 8.270 nan 0.000 0.567 441 G N 1.207 109.993 108.800 -0.024 0.000 2.381 441 G HA2 -0.008 3.953 3.960 0.002 0.000 0.281 441 G HA3 -0.008 3.953 3.960 0.002 0.000 0.281 441 G C 0.352 175.267 174.900 0.025 0.000 0.984 441 G CA 0.342 45.438 45.100 -0.006 0.000 1.339 441 G HN 0.744 nan 8.290 nan 0.000 0.485 442 G N -1.488 107.323 108.800 0.018 0.000 2.384 442 G HA2 0.518 4.479 3.960 0.002 0.000 0.668 442 G HA3 0.518 4.479 3.960 0.002 0.000 0.668 442 G C 0.112 175.030 174.900 0.030 0.000 1.280 442 G CA 0.757 45.897 45.100 0.066 0.000 0.992 442 G HN 2.942 nan 8.290 nan 0.000 0.512 443 C N 0.846 120.197 119.300 0.084 0.000 3.252 443 C HA 0.586 5.047 4.460 0.002 0.000 0.447 443 C C -2.759 172.215 174.990 -0.026 0.000 0.926 443 C CA -0.278 58.738 59.018 -0.003 0.000 1.211 443 C CB 0.987 28.669 27.740 -0.097 0.000 1.616 443 C HN 1.019 nan 8.230 nan 0.000 0.626 444 P HA 0.456 nan 4.420 nan 0.000 0.268 444 P C -0.475 176.730 177.300 -0.159 0.000 1.204 444 P CA 0.570 63.342 63.100 -0.547 0.000 0.768 444 P CB 1.256 32.381 31.700 -0.958 0.000 0.842 445 A N 2.008 124.784 122.820 -0.074 0.000 2.517 445 A HA 0.394 4.715 4.320 0.002 0.000 0.297 445 A C -1.195 176.426 177.584 0.062 0.000 1.050 445 A CA -0.534 51.539 52.037 0.060 0.000 0.694 445 A CB 1.291 20.418 19.000 0.212 0.000 1.277 445 A HN 0.439 nan 8.150 nan 0.000 0.400 446 D N 1.946 122.372 120.400 0.043 0.000 2.485 446 D HA 0.164 4.805 4.640 0.002 0.000 0.221 446 D C 0.891 177.317 176.300 0.211 0.000 1.112 446 D CA -0.539 53.516 54.000 0.092 0.000 0.911 446 D CB 0.171 40.942 40.800 -0.048 0.000 1.019 446 D HN 0.581 nan 8.370 nan 0.000 0.516 447 W N 4.371 125.709 121.300 0.062 0.000 2.304 447 W HA -0.350 4.312 4.660 0.002 0.000 0.315 447 W C 1.865 178.436 176.519 0.087 0.000 1.233 447 W CA 2.610 59.989 57.345 0.055 0.000 1.261 447 W CB -0.029 29.446 29.460 0.025 0.000 1.150 447 W HN 0.505 nan 8.180 nan 0.000 0.494 448 A N -0.852 122.290 122.820 0.536 0.000 1.940 448 A HA -0.211 4.110 4.320 0.002 0.000 0.219 448 A C 1.531 179.212 177.584 0.160 0.000 1.176 448 A CA 1.721 53.998 52.037 0.400 0.000 0.631 448 A CB -1.475 17.794 19.000 0.447 0.000 0.814 448 A HN 0.541 nan 8.150 nan 0.000 0.446 449 W N -0.696 120.583 121.300 -0.035 0.000 2.658 449 W HA 0.152 4.813 4.660 0.002 0.000 0.263 449 W C 1.774 178.176 176.519 -0.196 0.000 1.274 449 W CA -0.183 57.108 57.345 -0.091 0.000 1.343 449 W CB -0.276 29.155 29.460 -0.049 0.000 1.106 449 W HN 0.159 nan 8.180 nan 0.000 0.615 450 I N -0.188 120.352 120.570 -0.049 0.000 2.439 450 I HA -0.066 4.105 4.170 0.002 0.000 0.251 450 I C 0.567 176.462 176.117 -0.369 0.000 1.139 450 I CA 0.757 61.890 61.300 -0.278 0.000 1.438 450 I CB -1.260 36.523 38.000 -0.363 0.000 1.085 450 I HN -0.389 nan 8.210 nan 0.000 0.427 451 V N 3.429 123.045 119.914 -0.498 0.000 2.488 451 V HA 0.160 4.281 4.120 0.002 0.000 0.277 451 V C -1.993 173.911 176.094 -0.317 0.000 1.046 451 V CA -1.366 60.634 62.300 -0.500 0.000 0.986 451 V CB 0.419 31.732 31.823 -0.851 0.000 0.989 451 V HN 0.087 nan 8.190 nan 0.000 0.475 452 P HA 0.066 nan 4.420 nan 0.000 0.265 452 P C -1.694 175.457 177.300 -0.248 0.000 1.187 452 P CA -0.785 62.169 63.100 -0.244 0.000 0.766 452 P CB 0.108 31.651 31.700 -0.261 0.000 0.820 453 P HA -0.075 nan 4.420 nan 0.000 0.222 453 P C 0.417 177.585 177.300 -0.220 0.000 1.147 453 P CA 1.421 64.389 63.100 -0.219 0.000 0.790 453 P CB -0.034 31.538 31.700 -0.213 0.000 0.780 454 I N -6.613 113.782 120.570 -0.291 0.000 2.846 454 I HA 0.450 4.621 4.170 0.002 0.000 0.307 454 I C 0.024 175.974 176.117 -0.277 0.000 1.053 454 I CA -1.236 59.909 61.300 -0.259 0.000 1.050 454 I CB 1.936 39.793 38.000 -0.239 0.000 1.239 454 I HN -0.336 nan 8.210 nan 0.000 0.439 455 S N 1.367 116.961 115.700 -0.177 0.000 3.533 455 S HA -0.203 4.268 4.470 0.002 0.000 0.347 455 S C 1.253 175.763 174.600 -0.150 0.000 1.101 455 S CA 0.732 58.860 58.200 -0.119 0.000 1.009 455 S CB -2.214 60.974 63.200 -0.019 0.000 0.916 455 S HN 1.284 nan 8.310 nan 0.000 0.496 456 G N 2.305 110.983 108.800 -0.204 0.000 2.586 456 G HA2 -0.301 3.660 3.960 0.002 0.000 0.218 456 G HA3 -0.301 3.660 3.960 0.002 0.000 0.218 456 G C 1.386 176.059 174.900 -0.379 0.000 1.216 456 G CA 1.434 46.401 45.100 -0.222 0.000 0.786 456 G HN 1.099 nan 8.290 nan 0.000 0.583 457 S N -0.420 114.734 115.700 -0.910 0.000 2.488 457 S HA -0.055 4.416 4.470 0.002 0.000 0.246 457 S C 2.032 176.496 174.600 -0.227 0.000 0.992 457 S CA 1.094 58.562 58.200 -1.220 0.000 0.963 457 S CB -0.169 62.362 63.200 -1.116 0.000 0.754 457 S HN 0.096 nan 8.310 nan 0.000 0.519 458 L N 1.615 122.788 121.223 -0.083 0.000 2.554 458 L HA 0.272 4.613 4.340 0.002 0.000 0.225 458 L C 1.363 178.355 176.870 0.203 0.000 1.104 458 L CA 0.662 55.568 54.840 0.110 0.000 0.866 458 L CB -0.460 41.692 42.059 0.155 0.000 1.047 458 L HN 0.438 nan 8.230 nan 0.000 0.468 459 T N -3.494 111.144 114.554 0.139 0.000 2.899 459 T HA 0.281 4.632 4.350 0.002 0.000 0.284 459 T C -1.580 173.288 174.700 0.280 0.000 1.004 459 T CA -1.626 60.581 62.100 0.178 0.000 1.043 459 T CB 1.339 70.252 68.868 0.076 0.000 1.013 459 T HN -0.129 nan 8.240 nan 0.000 0.518 460 P HA -0.146 nan 4.420 nan 0.000 0.213 460 P C 2.088 179.596 177.300 0.347 0.000 1.170 460 P CA 1.788 65.094 63.100 0.343 0.000 0.893 460 P CB -0.623 31.222 31.700 0.241 0.000 0.784 461 V N -1.436 118.614 119.914 0.228 0.000 2.280 461 V HA -0.337 3.785 4.120 0.002 0.000 0.258 461 V C 2.346 178.532 176.094 0.153 0.000 1.081 461 V CA 2.575 64.971 62.300 0.160 0.000 1.070 461 V CB -2.585 29.246 31.823 0.013 0.000 0.666 461 V HN -0.032 nan 8.190 nan 0.000 0.450 462 F N 1.760 121.668 119.950 -0.070 0.000 2.214 462 F HA -0.257 4.271 4.527 0.002 0.000 0.302 462 F C 2.243 178.122 175.800 0.132 0.000 1.063 462 F CA 2.554 60.540 58.000 -0.023 0.000 1.319 462 F CB -0.366 38.514 39.000 -0.200 0.000 1.046 462 F HN 0.411 nan 8.300 nan 0.000 0.505 463 H N -1.579 117.721 119.070 0.385 0.000 2.586 463 H HA 0.166 4.723 4.556 0.002 0.000 0.273 463 H C 0.281 175.803 175.328 0.324 0.000 0.997 463 H CA 0.140 56.376 56.048 0.313 0.000 1.177 463 H CB 0.091 30.075 29.762 0.369 0.000 1.471 463 H HN 0.241 nan 8.280 nan 0.000 0.538 464 Q N 1.940 121.982 119.800 0.402 0.000 2.314 464 Q HA 0.161 4.502 4.340 0.002 0.000 0.259 464 Q C -0.602 175.613 176.000 0.359 0.000 0.951 464 Q CA -0.371 55.638 55.803 0.344 0.000 0.909 464 Q CB 0.886 29.800 28.738 0.294 0.000 1.236 464 Q HN 0.185 nan 8.270 nan 0.000 0.444 465 E N 3.463 123.835 120.200 0.287 0.000 2.384 465 E HA 0.195 4.546 4.350 0.002 0.000 0.266 465 E C -0.532 176.203 176.600 0.225 0.000 1.012 465 E CA 0.319 56.849 56.400 0.217 0.000 0.901 465 E CB 0.759 30.565 29.700 0.177 0.000 0.967 465 E HN 0.603 nan 8.360 nan 0.000 0.435 466 M N 1.627 121.372 119.600 0.241 0.000 2.662 466 M HA 0.459 4.940 4.480 0.002 0.000 0.310 466 M C -1.094 175.312 176.300 0.178 0.000 1.204 466 M CA -1.021 54.421 55.300 0.236 0.000 0.891 466 M CB 2.315 35.104 32.600 0.316 0.000 1.732 466 M HN 0.155 nan 8.290 nan 0.000 0.467 467 V N 1.801 121.823 119.914 0.180 0.000 2.483 467 V HA 0.455 4.576 4.120 0.002 0.000 0.297 467 V C -0.996 175.187 176.094 0.148 0.000 1.027 467 V CA -0.773 61.656 62.300 0.215 0.000 0.855 467 V CB 1.817 33.825 31.823 0.309 0.000 0.995 467 V HN 0.819 nan 8.190 nan 0.000 0.424 468 N N 4.435 123.210 118.700 0.125 0.000 2.392 468 N HA 0.654 5.395 4.740 0.002 0.000 0.283 468 N C -1.323 174.221 175.510 0.057 0.000 1.003 468 N CA -0.404 52.618 53.050 -0.047 0.000 0.892 468 N CB 1.402 39.890 38.487 0.002 0.000 1.193 468 N HN 0.642 nan 8.380 nan 0.000 0.487 469 Y N 0.580 120.893 120.300 0.022 0.000 2.592 469 Y HA 0.556 5.107 4.550 0.002 0.000 0.334 469 Y C -1.029 174.873 175.900 0.004 0.000 1.136 469 Y CA -1.292 56.816 58.100 0.013 0.000 1.042 469 Y CB 0.543 39.014 38.460 0.019 0.000 1.325 469 Y HN 0.187 nan 8.280 nan 0.000 0.457 470 I N 3.480 124.141 120.570 0.152 0.000 2.352 470 I HA 0.281 4.452 4.170 0.002 0.000 0.290 470 I C -0.608 175.567 176.117 0.097 0.000 1.036 470 I CA -0.049 61.290 61.300 0.064 0.000 1.336 470 I CB 0.656 38.676 38.000 0.034 0.000 1.407 470 I HN 0.485 nan 8.210 nan 0.000 0.497 471 L N 6.122 127.374 121.223 0.049 0.000 2.324 471 L HA 0.340 4.681 4.340 0.002 0.000 0.274 471 L C 0.302 177.188 176.870 0.027 0.000 1.012 471 L CA -0.367 54.510 54.840 0.062 0.000 0.859 471 L CB 1.424 43.516 42.059 0.056 0.000 1.224 471 L HN 0.608 nan 8.230 nan 0.000 0.429 472 S N 5.237 120.963 115.700 0.044 0.000 2.549 472 S HA 0.329 4.800 4.470 0.002 0.000 0.283 472 S C -2.146 172.502 174.600 0.080 0.000 1.320 472 S CA -0.895 57.330 58.200 0.041 0.000 1.058 472 S CB 0.621 63.857 63.200 0.059 0.000 0.882 472 S HN 0.329 nan 8.310 nan 0.000 0.498 473 P HA 0.503 nan 4.420 nan 0.000 0.279 473 P C -1.238 175.993 177.300 -0.115 0.000 1.239 473 P CA -0.436 62.630 63.100 -0.057 0.000 0.789 473 P CB 1.200 32.834 31.700 -0.109 0.000 0.933 474 A N 2.528 125.260 122.820 -0.147 0.000 2.593 474 A HA 0.698 5.019 4.320 0.002 0.000 0.290 474 A C -0.984 176.463 177.584 -0.228 0.000 1.126 474 A CA -0.726 51.228 52.037 -0.139 0.000 0.695 474 A CB 0.612 19.593 19.000 -0.031 0.000 1.290 474 A HN 0.337 nan 8.150 nan 0.000 0.414 475 F N 0.833 120.677 119.950 -0.177 0.000 2.459 475 F HA 0.559 5.087 4.527 0.002 0.000 0.346 475 F C 1.122 176.820 175.800 -0.170 0.000 1.128 475 F CA 0.785 58.666 58.000 -0.197 0.000 1.268 475 F CB 0.750 39.576 39.000 -0.290 0.000 1.161 475 F HN 0.625 nan 8.300 nan 0.000 0.583 476 R N 2.026 122.544 120.500 0.031 0.000 2.651 476 R HA 0.330 4.671 4.340 0.002 0.000 0.278 476 R C -1.604 174.718 176.300 0.036 0.000 1.010 476 R CA -0.835 55.254 56.100 -0.017 0.000 0.896 476 R CB 1.130 31.432 30.300 0.004 0.000 1.211 476 R HN 0.515 nan 8.270 nan 0.000 0.456 477 Y N 2.077 122.404 120.300 0.045 0.000 2.457 477 Y HA 0.053 4.604 4.550 0.002 0.000 0.341 477 Y C 0.351 176.262 175.900 0.018 0.000 1.240 477 Y CA 0.478 58.600 58.100 0.037 0.000 1.437 477 Y CB 0.803 39.270 38.460 0.012 0.000 1.328 477 Y HN 0.476 nan 8.280 nan 0.000 0.588 478 Q N 2.913 122.842 119.800 0.214 0.000 2.345 478 Q HA 0.520 4.861 4.340 0.002 0.000 0.275 478 Q C -3.146 172.836 176.000 -0.031 0.000 1.063 478 Q CA -2.514 53.331 55.803 0.070 0.000 0.819 478 Q CB 2.541 31.314 28.738 0.059 0.000 1.356 478 Q HN 0.255 nan 8.270 nan 0.000 0.418 479 P HA 0.015 nan 4.420 nan 0.000 0.268 479 P C -0.886 176.239 177.300 -0.291 0.000 1.204 479 P CA 0.109 63.094 63.100 -0.191 0.000 0.768 479 P CB 0.490 32.089 31.700 -0.168 0.000 0.842 480 D N 4.419 124.532 120.400 -0.478 0.000 2.472 480 D HA 0.023 4.664 4.640 0.002 0.000 0.237 480 D C -1.331 174.478 176.300 -0.819 0.000 1.141 480 D CA -0.578 52.946 54.000 -0.792 0.000 0.875 480 D CB -0.188 39.775 40.800 -1.397 0.000 1.192 480 D HN 0.336 nan 8.370 nan 0.000 0.450 481 P HA 0.112 nan 4.420 nan 0.000 0.249 481 P C -1.150 175.934 177.300 -0.359 0.000 1.593 481 P CA -0.176 62.649 63.100 -0.459 0.000 0.896 481 P CB -0.560 30.855 31.700 -0.474 0.000 1.581 482 W N 0.000 121.027 121.300 -0.456 0.000 2.388 482 W HA 0.000 4.661 4.660 0.002 0.000 0.303 482 W CA 0.000 57.171 57.345 -0.290 0.000 1.226 482 W CB 0.000 29.211 29.460 -0.415 0.000 1.126 482 W HN 0.000 nan 8.180 nan 0.000 0.535