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 1rxt_1_D DATA FIRST_RESID 85 DATA SEQUENCE DLGDRGVLKE LYTLLNENYV EDDDNMFRFD YSPEFLLWAL RPPGWLPQWH DATA SEQUENCE CGVXXXXXXX XXGFISAIPA NIHIYDTEKK MVEINFLCVH KKLRSKRVAP DATA SEQUENCE VLIREITRRV HLEGIFQAVY TAGVVLPKPV GTCRYWHRSL NPRKLIEVKF DATA SEQUENCE SHLSRNMTMQ RTMKLYRLPE TPKTAGLRPM ETKDIPVVHQ LLTRYLKQFH DATA SEQUENCE LTPVMSQEEV EHWFYPQENX XXXXXIIDTF VVENANGEVT DFLSFYTLPS DATA SEQUENCE TIMNHPTHKS LKAAYSFYNV HTXXXXXXXX XXXXXXXXXQ TPLLDLMSDA DATA SEQUENCE LVLAKMKGFD VFNALDLMEN KTFLEKLKFG IGDGNLQYYL YNWKCPSMGX DATA SEQUENCE XXXXXXXXXX XXAEKVGIVL Q 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 85 D HA 0.000 nan 4.640 nan 0.000 0.175 85 D C 0.000 176.325 176.300 0.042 0.000 2.045 85 D CA 0.000 54.028 54.000 0.046 0.000 0.868 85 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 86 L N -0.775 120.449 121.223 0.001 0.000 2.983 86 L HA 0.955 5.296 4.340 0.001 0.000 0.249 86 L C 1.551 178.380 176.870 -0.067 0.000 0.963 86 L CA 0.645 55.462 54.840 -0.038 0.000 1.011 86 L CB 1.182 43.250 42.059 0.014 0.000 1.607 86 L HN 2.438 nan 8.230 nan 0.000 0.447 87 G N 0.709 109.454 108.800 -0.091 0.000 5.045 87 G HA2 -0.119 3.842 3.960 0.001 0.000 0.229 87 G HA3 -0.119 3.842 3.960 0.001 0.000 0.229 87 G C 0.407 175.284 174.900 -0.037 0.000 1.440 87 G CA 1.287 46.347 45.100 -0.067 0.000 0.936 87 G HN 2.481 nan 8.290 nan 0.000 0.690 88 D N 1.822 122.208 120.400 -0.024 0.000 2.525 88 D HA 0.224 4.864 4.640 0.001 0.000 0.235 88 D C 1.894 178.184 176.300 -0.016 0.000 1.137 88 D CA -0.014 53.976 54.000 -0.016 0.000 0.868 88 D CB 0.539 41.332 40.800 -0.012 0.000 1.180 88 D HN 0.316 nan 8.370 nan 0.000 0.465 89 R N 3.043 123.538 120.500 -0.009 0.000 2.088 89 R HA -0.099 4.242 4.340 0.001 0.000 0.232 89 R C 2.117 178.418 176.300 0.002 0.000 1.136 89 R CA 1.488 57.589 56.100 0.001 0.000 0.926 89 R CB -1.321 28.981 30.300 0.004 0.000 0.837 89 R HN 0.682 nan 8.270 nan 0.000 0.429 90 G N 0.947 109.743 108.800 -0.006 0.000 2.513 90 G HA2 -0.256 3.705 3.960 0.001 0.000 0.219 90 G HA3 -0.256 3.705 3.960 0.001 0.000 0.219 90 G C 1.619 176.501 174.900 -0.030 0.000 1.160 90 G CA 1.301 46.392 45.100 -0.014 0.000 0.767 90 G HN 0.173 nan 8.290 nan 0.000 0.571 91 V N 0.991 120.886 119.914 -0.031 0.000 2.227 91 V HA -0.096 4.025 4.120 0.001 0.000 0.238 91 V C 2.601 178.654 176.094 -0.068 0.000 1.039 91 V CA 1.373 63.644 62.300 -0.049 0.000 0.990 91 V CB -0.764 31.036 31.823 -0.038 0.000 0.635 91 V HN 0.289 nan 8.190 nan 0.000 0.453 92 L N 0.592 121.781 121.223 -0.057 0.000 2.149 92 L HA -0.375 3.966 4.340 0.001 0.000 0.223 92 L C 2.696 179.567 176.870 0.002 0.000 1.089 92 L CA 3.401 58.207 54.840 -0.056 0.000 0.800 92 L CB -1.471 40.571 42.059 -0.029 0.000 0.897 92 L HN 0.610 nan 8.230 nan 0.000 0.443 93 K N 0.575 120.995 120.400 0.034 0.000 1.969 93 K HA -0.226 4.095 4.320 0.001 0.000 0.216 93 K C 1.850 178.255 176.600 -0.325 0.000 1.048 93 K CA 1.863 58.177 56.287 0.046 0.000 0.948 93 K CB -1.374 31.153 32.500 0.045 0.000 0.726 93 K HN 0.773 nan 8.250 nan 0.000 0.442 94 E N 0.377 120.432 120.200 -0.241 0.000 2.273 94 E HA -0.202 4.149 4.350 0.001 0.000 0.198 94 E C 2.045 178.466 176.600 -0.298 0.000 1.002 94 E CA 1.418 57.655 56.400 -0.272 0.000 0.828 94 E CB -0.352 29.251 29.700 -0.160 0.000 0.747 94 E HN 0.323 nan 8.360 nan 0.000 0.491 95 L N 1.424 122.485 121.223 -0.269 0.000 2.005 95 L HA -0.163 4.178 4.340 0.001 0.000 0.207 95 L C 2.516 179.202 176.870 -0.306 0.000 1.072 95 L CA 1.962 56.613 54.840 -0.315 0.000 0.744 95 L CB -0.931 40.910 42.059 -0.364 0.000 0.895 95 L HN 0.395 nan 8.230 nan 0.000 0.433 96 Y N -1.953 118.216 120.300 -0.219 0.000 2.497 96 Y HA -0.026 4.525 4.550 0.001 0.000 0.292 96 Y C 2.019 177.879 175.900 -0.066 0.000 1.137 96 Y CA 1.198 59.207 58.100 -0.151 0.000 1.285 96 Y CB -1.902 36.515 38.460 -0.071 0.000 0.991 96 Y HN 0.077 nan 8.280 nan 0.000 0.556 97 T N 1.635 115.765 114.554 -0.706 0.000 2.746 97 T HA -0.164 4.187 4.350 0.001 0.000 0.267 97 T C 1.746 176.339 174.700 -0.179 0.000 1.039 97 T CA 1.537 63.327 62.100 -0.517 0.000 1.142 97 T CB -0.509 68.088 68.868 -0.453 0.000 0.866 97 T HN 0.362 nan 8.240 nan 0.000 0.444 98 L N 1.551 122.677 121.223 -0.161 0.000 1.932 98 L HA -0.035 4.306 4.340 0.001 0.000 0.217 98 L C 2.015 178.900 176.870 0.024 0.000 1.077 98 L CA 1.732 56.535 54.840 -0.061 0.000 0.765 98 L CB -1.006 41.002 42.059 -0.085 0.000 0.888 98 L HN 0.139 nan 8.230 nan 0.000 0.433 99 L N 0.662 121.877 121.223 -0.014 0.000 2.349 99 L HA -0.227 4.114 4.340 0.001 0.000 0.220 99 L C 2.395 179.426 176.870 0.268 0.000 1.130 99 L CA 1.509 56.389 54.840 0.065 0.000 0.791 99 L CB -2.304 39.546 42.059 -0.347 0.000 0.918 99 L HN 0.594 nan 8.230 nan 0.000 0.444 100 N N 1.152 119.987 118.700 0.225 0.000 2.069 100 N HA -0.215 4.526 4.740 0.001 0.000 0.191 100 N C 0.658 176.309 175.510 0.235 0.000 1.031 100 N CA 1.429 54.639 53.050 0.265 0.000 0.852 100 N CB 0.293 38.907 38.487 0.212 0.000 1.018 100 N HN 0.255 nan 8.380 nan 0.000 0.423 101 E N -0.366 119.941 120.200 0.180 0.000 3.388 101 E HA 0.290 4.641 4.350 0.001 0.000 0.214 101 E C -0.772 175.940 176.600 0.186 0.000 1.040 101 E CA -0.247 56.255 56.400 0.171 0.000 1.327 101 E CB 0.291 30.063 29.700 0.120 0.000 1.243 101 E HN 0.311 nan 8.360 nan 0.000 0.444 102 N N -1.314 117.531 118.700 0.241 0.000 2.994 102 N HA 0.029 4.769 4.740 0.001 0.000 0.287 102 N C -0.764 174.937 175.510 0.319 0.000 0.846 102 N CA -0.347 52.852 53.050 0.248 0.000 1.256 102 N CB -0.005 38.615 38.487 0.222 0.000 1.330 102 N HN 0.033 nan 8.380 nan 0.000 1.205 103 Y N 3.040 123.486 120.300 0.242 0.000 2.577 103 Y HA 0.177 4.728 4.550 0.001 0.000 0.340 103 Y C -0.744 175.431 175.900 0.457 0.000 1.238 103 Y CA 0.130 58.424 58.100 0.324 0.000 1.905 103 Y CB -0.550 38.105 38.460 0.324 0.000 1.790 103 Y HN -0.179 nan 8.280 nan 0.000 0.422 104 V N 4.864 124.924 119.914 0.243 0.000 2.409 104 V HA 0.236 4.357 4.120 0.001 0.000 0.291 104 V C 0.264 176.360 176.094 0.004 0.000 1.020 104 V CA -0.745 61.654 62.300 0.166 0.000 0.848 104 V CB 1.817 33.731 31.823 0.152 0.000 0.990 104 V HN 0.416 nan 8.190 nan 0.000 0.430 105 E N 2.597 122.746 120.200 -0.085 0.000 2.624 105 E HA 0.310 4.661 4.350 0.001 0.000 0.210 105 E C 0.250 176.795 176.600 -0.092 0.000 0.997 105 E CA 0.491 56.823 56.400 -0.113 0.000 0.999 105 E CB 1.054 30.658 29.700 -0.160 0.000 1.040 105 E HN 0.943 nan 8.360 nan 0.000 0.469 106 D N 0.224 120.599 120.400 -0.041 0.000 2.599 106 D HA 0.419 5.060 4.640 0.001 0.000 0.252 106 D C -0.671 175.737 176.300 0.179 0.000 1.232 106 D CA -0.436 53.579 54.000 0.025 0.000 0.819 106 D CB 1.536 42.275 40.800 -0.102 0.000 1.401 106 D HN -0.071 nan 8.370 nan 0.000 0.429 107 D N -2.391 118.195 120.400 0.310 0.000 3.007 107 D HA 0.178 4.819 4.640 0.001 0.000 0.345 107 D C 1.118 177.602 176.300 0.305 0.000 1.445 107 D CA 1.368 55.537 54.000 0.282 0.000 0.940 107 D CB -0.355 40.520 40.800 0.124 0.000 1.707 107 D HN 0.532 nan 8.370 nan 0.000 0.377 108 D N 0.038 120.792 120.400 0.590 0.000 2.411 108 D HA 0.067 4.708 4.640 0.001 0.000 0.226 108 D C 0.974 177.444 176.300 0.284 0.000 0.988 108 D CA 1.335 55.596 54.000 0.434 0.000 0.938 108 D CB -0.881 40.186 40.800 0.445 0.000 0.883 108 D HN 0.585 nan 8.370 nan 0.000 0.525 109 N N -3.353 115.274 118.700 -0.122 0.000 2.898 109 N HA 0.614 5.354 4.740 0.001 0.000 0.203 109 N C 1.040 176.133 175.510 -0.695 0.000 1.276 109 N CA 0.678 53.477 53.050 -0.417 0.000 1.743 109 N CB -1.180 37.091 38.487 -0.360 0.000 1.505 109 N HN 1.860 nan 8.380 nan 0.000 0.636 110 M N -1.072 118.285 119.600 -0.404 0.000 2.563 110 M HA 0.033 4.514 4.480 0.001 0.000 0.195 110 M C -0.755 175.339 176.300 -0.344 0.000 0.787 110 M CA 0.271 55.405 55.300 -0.277 0.000 0.578 110 M CB -3.062 29.404 32.600 -0.223 0.000 1.469 110 M HN 1.032 nan 8.290 nan 0.000 0.860 111 F N -0.014 119.944 119.950 0.013 0.000 2.425 111 F HA 0.949 5.477 4.527 0.001 0.000 0.331 111 F C 0.808 176.614 175.800 0.010 0.000 1.085 111 F CA 0.442 58.438 58.000 -0.007 0.000 1.028 111 F CB 1.165 40.149 39.000 -0.027 0.000 1.177 111 F HN 1.096 nan 8.300 nan 0.000 0.487 112 R N 1.610 122.253 120.500 0.238 0.000 2.994 112 R HA 0.796 5.136 4.340 0.001 0.000 0.106 112 R C -1.746 174.727 176.300 0.289 0.000 0.654 112 R CA -0.440 55.790 56.100 0.217 0.000 0.423 112 R CB 0.515 30.937 30.300 0.204 0.000 0.572 112 R HN 0.717 nan 8.270 nan 0.000 0.333 113 F N 0.880 120.932 119.950 0.169 0.000 2.770 113 F HA 0.244 4.771 4.527 0.001 0.000 0.334 113 F C -1.989 173.933 175.800 0.204 0.000 1.116 113 F CA -0.929 57.178 58.000 0.178 0.000 1.152 113 F CB 1.973 41.169 39.000 0.327 0.000 1.418 113 F HN 0.685 nan 8.300 nan 0.000 0.618 114 D N 4.778 125.287 120.400 0.182 0.000 2.256 114 D HA 0.246 4.887 4.640 0.001 0.000 0.240 114 D C -1.532 174.639 176.300 -0.216 0.000 1.062 114 D CA -0.068 53.974 54.000 0.070 0.000 0.832 114 D CB 1.372 42.209 40.800 0.061 0.000 1.135 114 D HN 0.366 nan 8.370 nan 0.000 0.484 115 Y N 1.659 121.929 120.300 -0.050 0.000 2.335 115 Y HA 0.159 4.710 4.550 0.001 0.000 0.339 115 Y C 1.049 176.850 175.900 -0.165 0.000 0.987 115 Y CA -0.430 57.607 58.100 -0.105 0.000 1.140 115 Y CB 1.674 40.099 38.460 -0.059 0.000 1.173 115 Y HN 0.222 nan 8.280 nan 0.000 0.486 116 S N 4.974 120.595 115.700 -0.131 0.000 2.560 116 S HA 0.077 4.548 4.470 0.001 0.000 0.284 116 S C -1.526 172.962 174.600 -0.188 0.000 1.327 116 S CA -1.079 57.005 58.200 -0.193 0.000 1.055 116 S CB 0.795 63.941 63.200 -0.090 0.000 0.868 116 S HN 0.490 nan 8.310 nan 0.000 0.506 117 P HA -0.119 nan 4.420 nan 0.000 0.215 117 P C 1.325 178.587 177.300 -0.064 0.000 1.157 117 P CA 1.180 64.129 63.100 -0.251 0.000 0.868 117 P CB 0.128 31.683 31.700 -0.243 0.000 0.788 118 E N -0.887 119.299 120.200 -0.024 0.000 2.033 118 E HA -0.164 4.187 4.350 0.001 0.000 0.189 118 E C 1.834 178.499 176.600 0.108 0.000 0.979 118 E CA 0.905 57.323 56.400 0.030 0.000 0.802 118 E CB -1.506 28.212 29.700 0.031 0.000 0.763 118 E HN 0.014 nan 8.360 nan 0.000 0.449 119 F N 1.285 121.238 119.950 0.004 0.000 2.063 119 F HA -0.340 4.188 4.527 0.002 0.000 0.296 119 F C 1.986 177.903 175.800 0.195 0.000 1.093 119 F CA 2.271 60.331 58.000 0.101 0.000 1.229 119 F CB -0.728 38.299 39.000 0.044 0.000 0.971 119 F HN 0.121 nan 8.300 nan 0.000 0.491 120 L N -0.660 120.654 121.223 0.151 0.000 1.991 120 L HA -0.337 4.004 4.340 0.001 0.000 0.221 120 L C 2.459 179.264 176.870 -0.108 0.000 1.079 120 L CA 1.827 56.634 54.840 -0.055 0.000 0.778 120 L CB -1.039 40.916 42.059 -0.173 0.000 0.893 120 L HN 0.198 nan 8.230 nan 0.000 0.437 121 L N -1.548 119.623 121.223 -0.085 0.000 2.129 121 L HA -0.257 4.083 4.340 0.001 0.000 0.212 121 L C 2.208 179.022 176.870 -0.093 0.000 1.087 121 L CA 1.876 56.647 54.840 -0.116 0.000 0.757 121 L CB -0.842 41.164 42.059 -0.089 0.000 0.896 121 L HN 0.411 nan 8.230 nan 0.000 0.434 122 W N 0.203 121.351 121.300 -0.254 0.000 2.363 122 W HA -0.158 4.503 4.660 0.002 0.000 0.296 122 W C 2.311 178.592 176.519 -0.396 0.000 1.212 122 W CA 1.727 58.841 57.345 -0.386 0.000 1.260 122 W CB -0.086 29.081 29.460 -0.489 0.000 1.131 122 W HN 0.101 nan 8.180 nan 0.000 0.530 123 A N -0.429 122.182 122.820 -0.349 0.000 1.924 123 A HA 0.074 4.395 4.320 0.001 0.000 0.211 123 A C 1.927 179.544 177.584 0.056 0.000 1.198 123 A CA 0.991 52.932 52.037 -0.160 0.000 0.657 123 A CB -0.795 18.216 19.000 0.019 0.000 0.852 123 A HN 0.241 nan 8.150 nan 0.000 0.454 124 L N -0.766 120.447 121.223 -0.017 0.000 2.551 124 L HA 0.064 4.405 4.340 0.001 0.000 0.228 124 L C 0.718 177.514 176.870 -0.123 0.000 1.153 124 L CA 0.520 55.326 54.840 -0.055 0.000 0.851 124 L CB -0.116 41.832 42.059 -0.185 0.000 0.959 124 L HN 0.226 nan 8.230 nan 0.000 0.451 125 R N 0.463 120.833 120.500 -0.217 0.000 2.681 125 R HA 0.271 4.611 4.340 0.001 0.000 0.277 125 R C -2.458 173.663 176.300 -0.299 0.000 1.563 125 R CA -1.228 54.594 56.100 -0.463 0.000 1.673 125 R CB 1.046 30.915 30.300 -0.718 0.000 1.258 125 R HN -0.003 nan 8.270 nan 0.000 0.650 126 P HA 0.338 nan 4.420 nan 0.000 0.284 126 P C -2.712 174.659 177.300 0.118 0.000 1.292 126 P CA -2.048 61.059 63.100 0.011 0.000 0.800 126 P CB 0.380 32.360 31.700 0.466 0.000 1.188 127 P HA 0.216 nan 4.420 nan 0.000 0.269 127 P C 0.644 178.057 177.300 0.187 0.000 1.263 127 P CA 1.032 64.200 63.100 0.113 0.000 0.813 127 P CB -0.448 31.293 31.700 0.068 0.000 0.868 128 G N 2.672 111.581 108.800 0.182 0.000 2.159 128 G HA2 -0.125 3.835 3.960 0.001 0.000 0.170 128 G HA3 -0.125 3.835 3.960 0.001 0.000 0.170 128 G C -0.103 174.902 174.900 0.175 0.000 1.007 128 G CA -0.674 44.503 45.100 0.128 0.000 0.672 128 G HN 0.557 nan 8.290 nan 0.000 0.507 129 W N 0.689 122.059 121.300 0.117 0.000 2.137 129 W HA 0.673 5.334 4.660 0.002 0.000 0.344 129 W C -0.630 175.897 176.519 0.014 0.000 1.286 129 W CA -0.619 56.838 57.345 0.187 0.000 1.240 129 W CB 0.307 29.892 29.460 0.209 0.000 1.141 129 W HN 0.120 nan 8.180 nan 0.000 0.579 130 L N 3.390 124.577 121.223 -0.060 0.000 2.408 130 L HA 0.206 4.547 4.340 0.001 0.000 0.268 130 L C -1.496 175.182 176.870 -0.318 0.000 0.986 130 L CA -2.221 52.226 54.840 -0.655 0.000 0.820 130 L CB 2.298 43.667 42.059 -1.151 0.000 1.303 130 L HN 0.087 nan 8.230 nan 0.000 0.411 131 P HA -0.235 nan 4.420 nan 0.000 0.216 131 P C 0.991 178.240 177.300 -0.085 0.000 1.157 131 P CA 1.105 64.088 63.100 -0.195 0.000 0.880 131 P CB 0.121 31.680 31.700 -0.236 0.000 0.791 132 Q N -1.859 117.838 119.800 -0.171 0.000 2.452 132 Q HA -0.114 4.226 4.340 0.001 0.000 0.214 132 Q C 0.471 176.602 176.000 0.219 0.000 0.966 132 Q CA 0.881 56.663 55.803 -0.035 0.000 0.964 132 Q CB -1.068 27.599 28.738 -0.119 0.000 0.992 132 Q HN 0.395 nan 8.270 nan 0.000 0.517 133 W N 0.316 121.748 121.300 0.221 0.000 3.008 133 W HA 0.221 4.882 4.660 0.001 0.000 0.355 133 W C -0.211 176.483 176.519 0.292 0.000 1.095 133 W CA -0.645 56.839 57.345 0.232 0.000 1.738 133 W CB 0.025 29.630 29.460 0.242 0.000 1.091 133 W HN 0.259 nan 8.180 nan 0.000 0.574 134 H N -0.371 118.878 119.070 0.299 0.000 2.498 134 H HA 0.209 4.765 4.556 0.001 0.000 0.239 134 H C 0.301 175.761 175.328 0.220 0.000 1.586 134 H CA -1.264 54.968 56.048 0.306 0.000 1.164 134 H CB -0.792 29.229 29.762 0.431 0.000 1.597 134 H HN -0.273 nan 8.280 nan 0.000 0.516 135 C N 1.257 120.598 119.300 0.068 0.000 2.489 135 C HA 0.040 4.501 4.460 0.001 0.000 0.404 135 C C 2.125 177.175 174.990 0.100 0.000 1.443 135 C CA 0.475 59.512 59.018 0.032 0.000 1.387 135 C CB -1.360 26.333 27.740 -0.077 0.000 2.407 135 C HN 0.926 nan 8.230 nan 0.000 0.627 136 G N 2.787 111.710 108.800 0.205 0.000 2.459 136 G HA2 0.182 4.143 3.960 0.001 0.000 0.213 136 G HA3 0.182 4.143 3.960 0.001 0.000 0.213 136 G C 0.688 175.657 174.900 0.116 0.000 1.155 136 G CA 0.355 45.589 45.100 0.224 0.000 0.811 136 G HN 0.549 nan 8.290 nan 0.000 0.534 148 F N -0.880 119.074 119.950 0.008 0.000 2.711 148 F HA 0.874 5.402 4.527 0.002 0.000 0.313 148 F C -1.648 174.164 175.800 0.020 0.000 1.141 148 F CA -1.049 56.952 58.000 0.001 0.000 0.941 148 F CB 2.316 41.290 39.000 -0.044 0.000 1.349 148 F HN 0.822 nan 8.300 nan 0.000 0.464 149 I N 1.963 121.665 120.570 -1.448 0.000 2.732 149 I HA 0.336 4.506 4.170 0.001 0.000 0.285 149 I C -1.544 173.912 176.117 -1.100 0.000 1.672 149 I CA 0.158 60.926 61.300 -0.886 0.000 1.099 149 I CB 0.984 38.735 38.000 -0.415 0.000 1.571 149 I HN 0.572 nan 8.210 nan 0.000 0.437 150 S N 4.984 120.343 115.700 -0.569 0.000 2.694 150 S HA 0.975 5.445 4.470 0.001 0.000 0.278 150 S C -0.035 174.460 174.600 -0.175 0.000 1.152 150 S CA 0.230 58.279 58.200 -0.253 0.000 1.010 150 S CB 1.500 64.813 63.200 0.189 0.000 1.104 150 S HN 1.921 nan 8.310 nan 0.000 0.547 151 A N 1.674 124.452 122.820 -0.071 0.000 2.883 151 A HA 0.265 4.586 4.320 0.001 0.000 0.238 151 A C -0.185 177.391 177.584 -0.014 0.000 1.307 151 A CA -0.661 51.282 52.037 -0.156 0.000 1.267 151 A CB -1.098 17.665 19.000 -0.395 0.000 1.294 151 A HN 0.911 nan 8.150 nan 0.000 0.834 152 I N -0.739 119.886 120.570 0.092 0.000 2.618 152 I HA 0.415 4.586 4.170 0.001 0.000 0.284 152 I C -2.547 173.679 176.117 0.182 0.000 1.146 152 I CA -1.567 59.872 61.300 0.232 0.000 1.425 152 I CB 0.305 38.445 38.000 0.234 0.000 1.383 152 I HN 0.081 nan 8.210 nan 0.000 0.562 153 P HA 0.203 nan 4.420 nan 0.000 0.268 153 P C -0.454 176.968 177.300 0.204 0.000 1.204 153 P CA 0.161 63.416 63.100 0.257 0.000 0.768 153 P CB 1.144 33.080 31.700 0.394 0.000 0.842 154 A N 3.406 126.310 122.820 0.141 0.000 2.681 154 A HA 0.723 5.044 4.320 0.001 0.000 0.278 154 A C -0.798 176.854 177.584 0.114 0.000 1.272 154 A CA -0.341 51.770 52.037 0.123 0.000 0.750 154 A CB 1.036 20.081 19.000 0.074 0.000 1.351 154 A HN 0.486 nan 8.150 nan 0.000 0.514 155 N N 0.719 119.476 118.700 0.095 0.000 2.725 155 N HA 0.195 4.936 4.740 0.001 0.000 0.225 155 N C -0.430 175.115 175.510 0.058 0.000 1.465 155 N CA -0.048 53.051 53.050 0.082 0.000 0.830 155 N CB 0.500 39.047 38.487 0.101 0.000 1.460 155 N HN 0.799 nan 8.380 nan 0.000 0.538 156 I N -1.980 118.609 120.570 0.030 0.000 3.332 156 I HA 0.217 4.387 4.170 0.001 0.000 0.280 156 I C 0.525 176.626 176.117 -0.028 0.000 1.285 156 I CA 0.174 61.477 61.300 0.004 0.000 1.347 156 I CB 0.184 38.165 38.000 -0.031 0.000 1.353 156 I HN 0.322 nan 8.210 nan 0.000 0.611 157 H N 4.039 123.092 119.070 -0.029 0.000 3.108 157 H HA 0.599 5.156 4.556 0.001 0.000 0.301 157 H C -0.458 174.840 175.328 -0.051 0.000 1.139 157 H CA -0.284 55.741 56.048 -0.039 0.000 1.552 157 H CB 0.422 30.193 29.762 0.014 0.000 1.663 157 H HN 0.711 nan 8.280 nan 0.000 0.517 158 I N -0.081 120.408 120.570 -0.134 0.000 4.518 158 I HA 0.319 4.490 4.170 0.001 0.000 0.231 158 I C 1.473 177.614 176.117 0.039 0.000 1.003 158 I CA -0.320 60.928 61.300 -0.086 0.000 1.610 158 I CB -1.095 36.736 38.000 -0.283 0.000 1.481 158 I HN 0.562 nan 8.210 nan 0.000 0.462 159 Y N 2.288 122.553 120.300 -0.059 0.000 2.546 159 Y HA 0.057 4.608 4.550 0.001 0.000 0.455 159 Y C 1.136 177.056 175.900 0.034 0.000 1.363 159 Y CA 0.419 58.571 58.100 0.087 0.000 2.050 159 Y CB -0.056 38.574 38.460 0.284 0.000 1.778 159 Y HN 0.233 nan 8.280 nan 0.000 0.675 160 D N 0.577 120.922 120.400 -0.092 0.000 2.490 160 D HA 0.006 4.647 4.640 0.001 0.000 0.255 160 D C -0.356 175.996 176.300 0.088 0.000 1.248 160 D CA 0.626 54.586 54.000 -0.065 0.000 0.887 160 D CB -0.538 40.209 40.800 -0.089 0.000 0.978 160 D HN 0.236 nan 8.370 nan 0.000 0.491 161 T N -0.294 114.332 114.554 0.119 0.000 2.900 161 T HA 0.114 4.465 4.350 0.001 0.000 0.303 161 T C -1.397 173.303 174.700 0.001 0.000 1.142 161 T CA -0.733 61.425 62.100 0.097 0.000 1.007 161 T CB 2.341 71.333 68.868 0.207 0.000 1.156 161 T HN -0.118 nan 8.240 nan 0.000 0.490 162 E N 2.555 122.762 120.200 0.011 0.000 2.167 162 E HA 0.436 4.786 4.350 0.001 0.000 0.247 162 E C -0.438 176.158 176.600 -0.007 0.000 0.961 162 E CA -0.579 55.817 56.400 -0.008 0.000 0.797 162 E CB 0.117 29.832 29.700 0.025 0.000 1.182 162 E HN 0.722 nan 8.360 nan 0.000 0.437 163 K N 4.006 124.357 120.400 -0.082 0.000 2.276 163 K HA 0.130 4.451 4.320 0.001 0.000 0.285 163 K C 0.085 176.689 176.600 0.006 0.000 1.062 163 K CA -0.519 55.745 56.287 -0.038 0.000 0.918 163 K CB 0.510 32.914 32.500 -0.159 0.000 1.055 163 K HN 0.445 nan 8.250 nan 0.000 0.477 164 K N 2.180 122.616 120.400 0.060 0.000 2.351 164 K HA 0.414 4.735 4.320 0.001 0.000 0.287 164 K C 0.160 176.812 176.600 0.087 0.000 1.068 164 K CA 0.342 56.677 56.287 0.079 0.000 0.998 164 K CB -0.105 32.454 32.500 0.099 0.000 0.968 164 K HN 0.750 nan 8.250 nan 0.000 0.464 165 M N 3.192 122.834 119.600 0.070 0.000 2.821 165 M HA 0.610 5.091 4.480 0.001 0.000 0.294 165 M C -1.239 175.092 176.300 0.051 0.000 1.195 165 M CA -0.767 54.575 55.300 0.069 0.000 0.784 165 M CB 1.515 34.150 32.600 0.059 0.000 1.755 165 M HN 0.402 nan 8.290 nan 0.000 0.477 166 V N -0.050 119.872 119.914 0.014 0.000 2.864 166 V HA 0.673 4.793 4.120 0.001 0.000 0.314 166 V C -0.930 175.148 176.094 -0.026 0.000 1.073 166 V CA -0.493 61.780 62.300 -0.045 0.000 0.956 166 V CB 2.139 33.827 31.823 -0.224 0.000 1.023 166 V HN 1.017 nan 8.190 nan 0.000 0.435 167 E N 6.356 126.540 120.200 -0.027 0.000 2.070 167 E HA 0.372 4.722 4.350 0.001 0.000 0.261 167 E C -0.818 175.746 176.600 -0.059 0.000 0.926 167 E CA -0.565 55.825 56.400 -0.016 0.000 0.760 167 E CB 1.035 30.718 29.700 -0.028 0.000 1.133 167 E HN 0.465 nan 8.360 nan 0.000 0.420 168 I N 2.561 123.083 120.570 -0.080 0.000 2.471 168 I HA 0.167 4.338 4.170 0.001 0.000 0.286 168 I C 0.411 176.441 176.117 -0.144 0.000 1.079 168 I CA 0.297 61.488 61.300 -0.183 0.000 1.398 168 I CB -0.400 37.387 38.000 -0.356 0.000 1.403 168 I HN 0.547 nan 8.210 nan 0.000 0.530 169 N N 3.961 122.568 118.700 -0.155 0.000 3.157 169 N HA 0.488 5.229 4.740 0.001 0.000 0.291 169 N C -0.931 174.525 175.510 -0.090 0.000 1.515 169 N CA -0.845 52.089 53.050 -0.193 0.000 0.807 169 N CB 1.669 39.901 38.487 -0.425 0.000 1.672 169 N HN 0.367 nan 8.380 nan 0.000 0.592 170 F N 0.187 120.111 119.950 -0.044 0.000 2.943 170 F HA -0.187 4.341 4.527 0.001 0.000 0.258 170 F C -0.404 175.421 175.800 0.042 0.000 0.995 170 F CA -0.137 57.745 58.000 -0.195 0.000 0.896 170 F CB -0.818 38.137 39.000 -0.075 0.000 0.821 170 F HN 0.209 nan 8.300 nan 0.000 0.828 171 L N 1.890 123.333 121.223 0.367 0.000 2.312 171 L HA 0.504 4.844 4.340 0.001 0.000 0.287 171 L C -0.009 177.060 176.870 0.330 0.000 1.091 171 L CA -0.632 54.328 54.840 0.200 0.000 0.846 171 L CB 0.431 42.513 42.059 0.039 0.000 1.219 171 L HN 0.423 nan 8.230 nan 0.000 0.439 172 C N 4.542 124.022 119.300 0.299 0.000 2.710 172 C HA 0.861 5.322 4.460 0.001 0.000 0.367 172 C C 1.195 176.291 174.990 0.176 0.000 1.315 172 C CA 0.264 59.459 59.018 0.294 0.000 1.764 172 C CB 1.596 29.536 27.740 0.333 0.000 2.182 172 C HN 0.845 nan 8.230 nan 0.000 0.491 173 V N -0.842 119.170 119.914 0.164 0.000 4.454 173 V HA 0.342 4.463 4.120 0.001 0.000 0.159 173 V C 0.709 176.884 176.094 0.134 0.000 1.262 173 V CA 0.431 62.809 62.300 0.130 0.000 1.223 173 V CB -1.515 30.377 31.823 0.115 0.000 1.452 173 V HN 0.916 nan 8.190 nan 0.000 0.595 174 H N 1.913 121.020 119.070 0.062 0.000 2.964 174 H HA 0.527 5.084 4.556 0.001 0.000 0.368 174 H C 0.730 176.085 175.328 0.045 0.000 1.212 174 H CA 2.450 58.527 56.048 0.049 0.000 1.421 174 H CB 1.095 30.886 29.762 0.048 0.000 1.385 174 H HN 0.866 nan 8.280 nan 0.000 0.614 175 K N 0.038 119.996 120.400 -0.737 0.000 2.400 175 K HA 0.250 4.570 4.320 0.001 0.000 0.186 175 K C 1.335 177.626 176.600 -0.515 0.000 2.562 175 K CA 0.934 56.974 56.287 -0.412 0.000 1.343 175 K CB -1.173 31.217 32.500 -0.184 0.000 2.827 175 K HN 0.766 nan 8.250 nan 0.000 0.414 176 K N -1.122 118.984 120.400 -0.490 0.000 2.504 176 K HA 0.703 5.023 4.320 0.001 0.000 0.189 176 K C 0.672 177.183 176.600 -0.148 0.000 1.803 176 K CA 1.335 57.466 56.287 -0.259 0.000 1.040 176 K CB 0.017 32.442 32.500 -0.126 0.000 1.587 176 K HN 1.741 nan 8.250 nan 0.000 0.584 177 L N 1.137 122.269 121.223 -0.152 0.000 3.025 177 L HA 0.777 5.117 4.340 0.001 0.000 0.307 177 L C 1.649 178.531 176.870 0.019 0.000 1.303 177 L CA 0.984 55.803 54.840 -0.034 0.000 0.817 177 L CB -0.938 41.106 42.059 -0.025 0.000 1.227 177 L HN 0.996 nan 8.230 nan 0.000 0.571 178 R N 0.231 120.798 120.500 0.111 0.000 2.805 178 R HA -0.178 4.163 4.340 0.001 0.000 0.276 178 R C 1.097 177.468 176.300 0.117 0.000 0.719 178 R CA 2.340 58.592 56.100 0.254 0.000 0.586 178 R CB -1.487 29.003 30.300 0.316 0.000 0.640 178 R HN 1.634 nan 8.270 nan 0.000 0.330 179 S N -0.786 114.968 115.700 0.090 0.000 2.548 179 S HA 0.255 4.726 4.470 0.001 0.000 0.168 179 S C 0.465 175.088 174.600 0.037 0.000 1.068 179 S CA 0.132 58.363 58.200 0.053 0.000 1.129 179 S CB 1.252 64.481 63.200 0.048 0.000 1.435 179 S HN 0.715 nan 8.310 nan 0.000 0.410 180 K N 1.848 122.267 120.400 0.032 0.000 2.360 180 K HA 0.083 4.404 4.320 0.001 0.000 0.201 180 K C 1.157 177.767 176.600 0.016 0.000 1.046 180 K CA 1.180 57.481 56.287 0.023 0.000 0.940 180 K CB 0.117 32.629 32.500 0.020 0.000 0.748 180 K HN 0.342 nan 8.250 nan 0.000 0.465 181 R N -0.454 120.055 120.500 0.015 0.000 2.606 181 R HA -0.022 4.319 4.340 0.001 0.000 0.039 181 R C 0.564 176.868 176.300 0.006 0.000 0.499 181 R CA 0.319 56.424 56.100 0.008 0.000 0.745 181 R CB -0.915 29.389 30.300 0.006 0.000 0.819 181 R HN 0.062 nan 8.270 nan 0.000 0.599 182 V N 0.856 120.777 119.914 0.012 0.000 2.219 182 V HA -0.287 3.834 4.120 0.001 0.000 0.248 182 V C 2.598 178.692 176.094 0.000 0.000 1.053 182 V CA 2.728 65.034 62.300 0.010 0.000 1.009 182 V CB -0.603 31.233 31.823 0.021 0.000 0.636 182 V HN 0.467 nan 8.190 nan 0.000 0.445 183 A N 0.407 123.228 122.820 0.001 0.000 1.908 183 A HA -0.150 4.171 4.320 0.001 0.000 0.218 183 A C 0.426 177.992 177.584 -0.030 0.000 1.181 183 A CA 2.232 54.260 52.037 -0.015 0.000 0.627 183 A CB -2.004 16.990 19.000 -0.010 0.000 0.818 183 A HN 0.561 nan 8.150 nan 0.000 0.445 184 P HA -0.050 nan 4.420 nan 0.000 0.226 184 P C 0.984 178.268 177.300 -0.027 0.000 1.146 184 P CA 1.091 64.178 63.100 -0.022 0.000 0.773 184 P CB 0.131 31.825 31.700 -0.010 0.000 0.772 185 V N -1.590 118.308 119.914 -0.026 0.000 3.359 185 V HA 0.055 4.176 4.120 0.001 0.000 0.245 185 V C 1.982 178.053 176.094 -0.039 0.000 1.247 185 V CA 0.250 62.533 62.300 -0.028 0.000 1.145 185 V CB -0.638 31.176 31.823 -0.015 0.000 0.906 185 V HN 0.059 nan 8.190 nan 0.000 0.464 186 L N 0.226 121.426 121.223 -0.038 0.000 2.275 186 L HA -0.033 4.308 4.340 0.001 0.000 0.215 186 L C 1.979 178.796 176.870 -0.089 0.000 1.119 186 L CA 2.025 56.836 54.840 -0.050 0.000 0.790 186 L CB -0.250 41.789 42.059 -0.033 0.000 0.919 186 L HN 0.302 nan 8.230 nan 0.000 0.443 187 I N 0.124 120.637 120.570 -0.096 0.000 2.260 187 I HA -0.242 3.929 4.170 0.001 0.000 0.237 187 I C 2.546 178.571 176.117 -0.152 0.000 1.075 187 I CA 0.846 62.059 61.300 -0.144 0.000 1.376 187 I CB -0.253 37.668 38.000 -0.131 0.000 1.107 187 I HN 0.236 nan 8.210 nan 0.000 0.420 188 R N 1.538 121.974 120.500 -0.106 0.000 2.303 188 R HA -0.120 4.220 4.340 0.001 0.000 0.225 188 R C 1.840 178.076 176.300 -0.107 0.000 1.114 188 R CA 1.380 57.420 56.100 -0.100 0.000 1.007 188 R CB -0.969 29.295 30.300 -0.060 0.000 0.861 188 R HN 0.419 nan 8.270 nan 0.000 0.471 189 E N 1.916 122.062 120.200 -0.091 0.000 2.016 189 E HA -0.109 4.241 4.350 0.001 0.000 0.190 189 E C 1.821 178.382 176.600 -0.065 0.000 0.985 189 E CA 1.193 57.556 56.400 -0.062 0.000 0.802 189 E CB -0.522 29.154 29.700 -0.041 0.000 0.762 189 E HN 0.403 nan 8.360 nan 0.000 0.448 190 I N 1.340 121.849 120.570 -0.103 0.000 2.614 190 I HA -0.126 4.045 4.170 0.001 0.000 0.258 190 I C 2.265 178.275 176.117 -0.179 0.000 1.189 190 I CA 2.163 63.392 61.300 -0.119 0.000 1.462 190 I CB -0.369 37.509 38.000 -0.204 0.000 1.092 190 I HN 0.260 nan 8.210 nan 0.000 0.442 191 T N 0.742 115.167 114.554 -0.216 0.000 2.746 191 T HA -0.141 4.209 4.350 0.001 0.000 0.267 191 T C 2.021 176.539 174.700 -0.304 0.000 1.039 191 T CA 1.624 63.559 62.100 -0.275 0.000 1.142 191 T CB -0.209 68.487 68.868 -0.285 0.000 0.866 191 T HN 0.413 nan 8.240 nan 0.000 0.444 192 R N 0.791 121.169 120.500 -0.204 0.000 2.062 192 R HA 0.049 4.390 4.340 0.001 0.000 0.229 192 R C 3.146 179.452 176.300 0.011 0.000 1.128 192 R CA 1.295 57.315 56.100 -0.135 0.000 0.960 192 R CB -0.520 29.735 30.300 -0.075 0.000 0.855 192 R HN 0.324 nan 8.270 nan 0.000 0.432 193 R N 1.044 121.590 120.500 0.076 0.000 2.133 193 R HA -0.140 4.201 4.340 0.001 0.000 0.247 193 R C 2.219 178.799 176.300 0.466 0.000 1.151 193 R CA 2.245 58.504 56.100 0.263 0.000 0.971 193 R CB -1.700 28.821 30.300 0.368 0.000 0.866 193 R HN 0.138 nan 8.270 nan 0.000 0.447 194 V N -0.451 119.605 119.914 0.236 0.000 2.446 194 V HA -0.074 4.047 4.120 0.001 0.000 0.244 194 V C 1.928 178.094 176.094 0.119 0.000 1.039 194 V CA 1.226 63.624 62.300 0.162 0.000 1.045 194 V CB -0.597 31.073 31.823 -0.255 0.000 0.681 194 V HN 0.704 nan 8.190 nan 0.000 0.459 195 H N -0.300 118.617 119.070 -0.256 0.000 2.568 195 H HA -0.028 4.529 4.556 0.001 0.000 0.285 195 H C 1.462 176.603 175.328 -0.312 0.000 1.048 195 H CA 0.695 56.324 56.048 -0.699 0.000 1.197 195 H CB -0.191 29.082 29.762 -0.816 0.000 1.343 195 H HN 0.234 nan 8.280 nan 0.000 0.614 196 L N -0.882 120.393 121.223 0.086 0.000 2.463 196 L HA 0.089 4.430 4.340 0.001 0.000 0.219 196 L C 1.879 178.858 176.870 0.182 0.000 1.088 196 L CA 0.887 55.813 54.840 0.143 0.000 0.849 196 L CB 0.266 42.401 42.059 0.127 0.000 1.012 196 L HN 0.249 nan 8.230 nan 0.000 0.468 197 E N -0.811 119.528 120.200 0.231 0.000 2.476 197 E HA 0.176 4.526 4.350 0.001 0.000 0.196 197 E C 1.265 178.020 176.600 0.257 0.000 1.029 197 E CA 0.538 57.079 56.400 0.234 0.000 0.896 197 E CB 0.191 30.076 29.700 0.308 0.000 1.012 197 E HN 0.341 nan 8.360 nan 0.000 0.475 198 G N 1.405 110.412 108.800 0.346 0.000 2.199 198 G HA2 -0.271 3.689 3.960 0.001 0.000 0.254 198 G HA3 -0.271 3.689 3.960 0.001 0.000 0.254 198 G C 0.476 175.679 174.900 0.505 0.000 0.982 198 G CA 0.193 45.593 45.100 0.500 0.000 0.632 198 G HN 0.335 nan 8.290 nan 0.000 0.529 199 I N 2.088 122.820 120.570 0.271 0.000 2.397 199 I HA 0.202 4.373 4.170 0.001 0.000 0.291 199 I C 1.132 177.260 176.117 0.020 0.000 1.125 199 I CA -0.235 61.161 61.300 0.160 0.000 1.961 199 I CB -0.481 37.570 38.000 0.085 0.000 1.508 199 I HN 0.044 nan 8.210 nan 0.000 0.886 200 F N 1.062 120.888 119.950 -0.207 0.000 2.748 200 F HA 0.005 4.533 4.527 0.001 0.000 0.299 200 F C 1.384 177.144 175.800 -0.067 0.000 1.154 200 F CA 0.402 58.122 58.000 -0.467 0.000 1.446 200 F CB -0.266 38.527 39.000 -0.346 0.000 1.112 200 F HN 0.359 nan 8.300 nan 0.000 0.584 201 Q N 0.665 120.598 119.800 0.221 0.000 2.256 201 Q HA 0.693 5.034 4.340 0.001 0.000 0.257 201 Q C -0.260 175.876 176.000 0.227 0.000 0.936 201 Q CA -0.456 55.510 55.803 0.271 0.000 0.903 201 Q CB 2.017 30.905 28.738 0.250 0.000 1.263 201 Q HN 0.128 nan 8.270 nan 0.000 0.440 202 A N 1.562 124.569 122.820 0.311 0.000 2.413 202 A HA 0.856 5.176 4.320 0.001 0.000 0.307 202 A C -0.986 176.759 177.584 0.268 0.000 1.087 202 A CA -0.613 51.560 52.037 0.227 0.000 0.750 202 A CB 1.635 20.724 19.000 0.148 0.000 1.296 202 A HN 0.404 nan 8.150 nan 0.000 0.423 203 V N 1.557 121.608 119.914 0.228 0.000 2.888 203 V HA 0.803 4.923 4.120 0.001 0.000 0.309 203 V C -1.001 175.270 176.094 0.295 0.000 1.114 203 V CA -0.384 62.040 62.300 0.207 0.000 0.940 203 V CB 1.392 33.277 31.823 0.103 0.000 1.021 203 V HN 1.471 nan 8.190 nan 0.000 0.426 204 Y N 0.828 121.127 120.300 -0.002 0.000 2.932 204 Y HA 0.714 5.264 4.550 0.001 0.000 0.384 204 Y C -0.759 175.098 175.900 -0.071 0.000 1.193 204 Y CA -0.661 57.400 58.100 -0.066 0.000 1.161 204 Y CB 0.994 39.404 38.460 -0.082 0.000 1.500 204 Y HN 0.766 nan 8.280 nan 0.000 0.463 205 T N -0.253 114.243 114.554 -0.096 0.000 2.901 205 T HA 1.012 5.362 4.350 0.001 0.000 0.293 205 T C -0.928 173.807 174.700 0.058 0.000 1.084 205 T CA -0.275 61.716 62.100 -0.181 0.000 1.008 205 T CB 1.800 70.375 68.868 -0.488 0.000 1.170 205 T HN 1.993 nan 8.240 nan 0.000 0.509 206 A N 0.001 122.866 122.820 0.075 0.000 2.574 206 A HA 0.804 5.124 4.320 0.001 0.000 0.297 206 A C 0.276 177.888 177.584 0.048 0.000 1.062 206 A CA -0.584 51.492 52.037 0.066 0.000 0.686 206 A CB 1.115 20.156 19.000 0.068 0.000 1.285 206 A HN 1.533 nan 8.150 nan 0.000 0.403 207 G N 0.741 109.541 108.800 -0.001 0.000 3.316 207 G HA2 0.550 4.511 3.960 0.001 0.000 0.255 207 G HA3 0.550 4.511 3.960 0.001 0.000 0.255 207 G C 0.110 175.010 174.900 0.001 0.000 0.880 207 G CA 0.640 45.737 45.100 -0.004 0.000 1.956 207 G HN 1.914 nan 8.290 nan 0.000 0.634 208 V N -2.841 117.091 119.914 0.032 0.000 3.221 208 V HA 0.609 4.730 4.120 0.001 0.000 0.299 208 V C -0.356 175.778 176.094 0.066 0.000 1.594 208 V CA -1.151 61.164 62.300 0.026 0.000 1.036 208 V CB 1.140 32.958 31.823 -0.009 0.000 1.107 208 V HN -0.020 nan 8.190 nan 0.000 0.476 209 V N 0.808 120.751 119.914 0.048 0.000 2.837 209 V HA 0.872 4.993 4.120 0.001 0.000 0.310 209 V C -0.572 175.535 176.094 0.022 0.000 1.059 209 V CA -0.496 61.857 62.300 0.088 0.000 1.004 209 V CB 1.415 33.278 31.823 0.067 0.000 1.045 209 V HN 0.792 nan 8.190 nan 0.000 0.465 210 L N 3.030 124.304 121.223 0.084 0.000 2.592 210 L HA 0.453 4.793 4.340 0.001 0.000 0.258 210 L C -1.954 175.013 176.870 0.162 0.000 0.926 210 L CA -0.809 54.026 54.840 -0.008 0.000 0.885 210 L CB 2.120 43.903 42.059 -0.461 0.000 1.380 210 L HN 0.345 nan 8.230 nan 0.000 0.415 211 P HA -0.219 nan 4.420 nan 0.000 0.214 211 P C -0.306 177.084 177.300 0.150 0.000 1.099 211 P CA 2.279 65.445 63.100 0.110 0.000 0.976 211 P CB 0.073 31.821 31.700 0.079 0.000 0.774 212 K N 0.690 121.199 120.400 0.182 0.000 2.296 212 K HA 0.342 4.663 4.320 0.001 0.000 0.257 212 K C -2.370 174.381 176.600 0.251 0.000 1.088 212 K CA -1.723 54.669 56.287 0.175 0.000 0.980 212 K CB -0.850 31.731 32.500 0.134 0.000 1.430 212 K HN 0.311 nan 8.250 nan 0.000 0.441 213 P HA 0.372 nan 4.420 nan 0.000 0.282 213 P C 0.224 177.423 177.300 -0.168 0.000 1.259 213 P CA -0.393 62.587 63.100 -0.200 0.000 0.826 213 P CB 1.891 33.422 31.700 -0.281 0.000 1.064 214 V N 0.224 119.976 119.914 -0.269 0.000 3.085 214 V HA 0.312 4.433 4.120 0.001 0.000 0.245 214 V C 1.230 177.237 176.094 -0.145 0.000 1.114 214 V CA 1.486 63.715 62.300 -0.119 0.000 1.108 214 V CB -0.004 31.791 31.823 -0.048 0.000 0.798 214 V HN 0.863 nan 8.190 nan 0.000 0.471 215 G N -1.126 107.551 108.800 -0.204 0.000 2.827 215 G HA2 0.594 4.555 3.960 0.001 0.000 0.296 215 G HA3 0.594 4.555 3.960 0.001 0.000 0.296 215 G C -1.156 173.662 174.900 -0.136 0.000 1.362 215 G CA -0.097 44.901 45.100 -0.170 0.000 0.809 215 G HN -0.084 nan 8.290 nan 0.000 0.522 216 T N -0.026 114.482 114.554 -0.077 0.000 3.746 216 T HA 0.257 4.608 4.350 0.001 0.000 0.254 216 T C -0.274 174.430 174.700 0.007 0.000 0.628 216 T CA -0.621 61.471 62.100 -0.013 0.000 1.163 216 T CB -0.705 68.145 68.868 -0.030 0.000 1.083 216 T HN 0.754 nan 8.240 nan 0.000 0.521 217 C N 1.991 121.323 119.300 0.054 0.000 2.517 217 C HA 0.812 5.273 4.460 0.001 0.000 0.357 217 C C 0.652 175.692 174.990 0.083 0.000 1.485 217 C CA -0.949 58.103 59.018 0.058 0.000 2.148 217 C CB 0.285 28.063 27.740 0.064 0.000 2.019 217 C HN 0.731 nan 8.230 nan 0.000 0.576 218 R N -1.382 119.185 120.500 0.112 0.000 2.626 218 R HA 0.535 4.876 4.340 0.001 0.000 0.274 218 R C -0.707 175.630 176.300 0.062 0.000 1.031 218 R CA -0.338 55.784 56.100 0.036 0.000 0.898 218 R CB 0.410 30.674 30.300 -0.060 0.000 1.222 218 R HN 0.838 nan 8.270 nan 0.000 0.455 219 Y N 0.926 121.196 120.300 -0.051 0.000 2.314 219 Y HA 0.555 5.106 4.550 0.001 0.000 0.334 219 Y C -0.504 175.229 175.900 -0.278 0.000 1.266 219 Y CA -0.634 57.439 58.100 -0.045 0.000 1.391 219 Y CB 0.443 38.846 38.460 -0.094 0.000 1.306 219 Y HN 0.710 nan 8.280 nan 0.000 0.558 220 W N -0.749 120.403 121.300 -0.247 0.000 3.165 220 W HA 0.739 5.399 4.660 0.001 0.000 0.351 220 W C -0.423 175.753 176.519 -0.572 0.000 1.164 220 W CA -0.585 56.666 57.345 -0.156 0.000 1.074 220 W CB 1.183 30.782 29.460 0.231 0.000 1.499 220 W HN 0.816 nan 8.180 nan 0.000 0.600 221 H N 0.070 119.234 119.070 0.157 0.000 2.984 221 H HA 0.564 5.121 4.556 0.001 0.000 0.277 221 H C -1.091 173.836 175.328 -0.669 0.000 1.502 221 H CA -0.925 54.982 56.048 -0.235 0.000 1.195 221 H CB 2.271 31.933 29.762 -0.165 0.000 1.866 221 H HN 0.173 nan 8.280 nan 0.000 0.594 222 R N 1.310 121.630 120.500 -0.301 0.000 2.937 222 R HA 0.064 4.405 4.340 0.001 0.000 0.195 222 R C -1.359 174.881 176.300 -0.099 0.000 1.522 222 R CA -0.142 55.807 56.100 -0.253 0.000 0.947 222 R CB 0.054 30.049 30.300 -0.509 0.000 1.503 222 R HN 0.661 nan 8.270 nan 0.000 0.491 223 S N 3.259 118.847 115.700 -0.187 0.000 2.810 223 S HA -0.036 4.435 4.470 0.001 0.000 0.329 223 S C 1.382 175.935 174.600 -0.079 0.000 1.231 223 S CA 0.337 58.413 58.200 -0.207 0.000 1.042 223 S CB 0.314 63.239 63.200 -0.458 0.000 0.756 223 S HN 0.487 nan 8.310 nan 0.000 0.504 224 L N 2.917 124.123 121.223 -0.028 0.000 2.910 224 L HA 0.373 4.714 4.340 0.001 0.000 0.252 224 L C 0.932 177.807 176.870 0.008 0.000 1.195 224 L CA -0.005 54.841 54.840 0.011 0.000 1.003 224 L CB -0.071 42.014 42.059 0.042 0.000 1.328 224 L HN 0.597 nan 8.230 nan 0.000 0.540 225 N N -0.196 118.490 118.700 -0.023 0.000 3.161 225 N HA 0.068 4.809 4.740 0.001 0.000 0.174 225 N C -2.395 173.083 175.510 -0.054 0.000 1.308 225 N CA -0.456 52.584 53.050 -0.017 0.000 1.294 225 N CB 0.851 39.344 38.487 0.010 0.000 1.642 225 N HN -0.190 nan 8.380 nan 0.000 0.624 226 P HA -0.150 nan 4.420 nan 0.000 0.213 226 P C 1.433 178.681 177.300 -0.086 0.000 1.170 226 P CA 1.328 64.332 63.100 -0.159 0.000 0.902 226 P CB 0.241 31.838 31.700 -0.172 0.000 0.789 227 R N 0.099 120.574 120.500 -0.041 0.000 2.204 227 R HA -0.240 4.101 4.340 0.001 0.000 0.253 227 R C 2.180 178.475 176.300 -0.009 0.000 1.172 227 R CA 1.833 57.924 56.100 -0.016 0.000 0.994 227 R CB -0.321 29.978 30.300 -0.002 0.000 0.874 227 R HN 0.105 nan 8.270 nan 0.000 0.462 228 K N 0.234 120.628 120.400 -0.010 0.000 2.005 228 K HA -0.072 4.248 4.320 0.001 0.000 0.206 228 K C 2.074 178.684 176.600 0.017 0.000 1.044 228 K CA 1.288 57.580 56.287 0.008 0.000 0.942 228 K CB -0.076 32.433 32.500 0.014 0.000 0.727 228 K HN 0.175 nan 8.250 nan 0.000 0.439 229 L N 1.093 122.318 121.223 0.004 0.000 2.042 229 L HA -0.216 4.124 4.340 0.001 0.000 0.210 229 L C 2.472 179.320 176.870 -0.036 0.000 1.076 229 L CA 1.266 56.112 54.840 0.009 0.000 0.749 229 L CB -0.620 41.388 42.059 -0.085 0.000 0.893 229 L HN 0.254 nan 8.230 nan 0.000 0.432 230 I N 0.360 120.905 120.570 -0.041 0.000 2.286 230 I HA -0.262 3.909 4.170 0.001 0.000 0.248 230 I C 3.182 179.339 176.117 0.067 0.000 1.115 230 I CA 1.561 62.875 61.300 0.022 0.000 1.392 230 I CB -0.778 37.226 38.000 0.007 0.000 1.065 230 I HN 0.371 nan 8.210 nan 0.000 0.418 231 E N 0.750 120.972 120.200 0.038 0.000 2.031 231 E HA -0.159 4.191 4.350 0.001 0.000 0.193 231 E C 1.965 178.596 176.600 0.052 0.000 0.994 231 E CA 1.785 58.208 56.400 0.038 0.000 0.800 231 E CB -1.016 28.698 29.700 0.024 0.000 0.752 231 E HN 0.276 nan 8.360 nan 0.000 0.447 232 V N -0.262 119.685 119.914 0.056 0.000 4.510 232 V HA 0.201 4.322 4.120 0.001 0.000 0.153 232 V C 0.205 176.369 176.094 0.117 0.000 1.194 232 V CA 1.202 63.538 62.300 0.060 0.000 1.217 232 V CB 0.663 32.518 31.823 0.055 0.000 1.157 232 V HN 0.489 nan 8.190 nan 0.000 0.363 233 K N -0.737 119.742 120.400 0.132 0.000 2.684 233 K HA 0.147 4.468 4.320 0.001 0.000 0.189 233 K C 0.513 177.233 176.600 0.200 0.000 1.154 233 K CA -0.128 56.320 56.287 0.268 0.000 1.109 233 K CB 0.277 32.887 32.500 0.184 0.000 0.826 233 K HN 0.551 nan 8.250 nan 0.000 0.501 234 F N 1.445 121.412 119.950 0.028 0.000 2.234 234 F HA 0.193 4.720 4.527 0.001 0.000 0.296 234 F C 0.586 176.225 175.800 -0.269 0.000 1.089 234 F CA 0.370 58.464 58.000 0.155 0.000 1.343 234 F CB 0.450 39.502 39.000 0.086 0.000 1.040 234 F HN -0.101 nan 8.300 nan 0.000 0.498 235 S N -1.005 114.260 115.700 -0.725 0.000 2.618 235 S HA 0.593 5.064 4.470 0.001 0.000 0.277 235 S C -1.595 172.421 174.600 -0.972 0.000 1.138 235 S CA -0.593 57.065 58.200 -0.903 0.000 0.844 235 S CB 0.982 63.710 63.200 -0.787 0.000 1.127 235 S HN 0.312 nan 8.310 nan 0.000 0.474 236 H N 1.111 120.083 119.070 -0.163 0.000 3.016 236 H HA 0.427 4.984 4.556 0.001 0.000 0.362 236 H C -1.108 174.174 175.328 -0.077 0.000 1.233 236 H CA -0.731 55.261 56.048 -0.094 0.000 1.124 236 H CB 0.810 30.535 29.762 -0.062 0.000 1.850 236 H HN 0.563 nan 8.280 nan 0.000 0.549 237 L N -0.507 120.768 121.223 0.087 0.000 2.349 237 L HA 0.452 4.792 4.340 0.001 0.000 0.275 237 L C 1.179 178.079 176.870 0.050 0.000 1.115 237 L CA -0.221 54.649 54.840 0.050 0.000 0.820 237 L CB 0.181 42.264 42.059 0.041 0.000 1.135 237 L HN 0.512 nan 8.230 nan 0.000 0.445 238 S N 1.559 117.287 115.700 0.045 0.000 2.817 238 S HA 0.078 4.548 4.470 0.001 0.000 0.252 238 S C 1.673 176.286 174.600 0.023 0.000 1.397 238 S CA -0.096 58.125 58.200 0.034 0.000 0.986 238 S CB 0.335 63.557 63.200 0.036 0.000 0.947 238 S HN 0.789 nan 8.310 nan 0.000 0.554 239 R N 1.250 121.759 120.500 0.016 0.000 2.325 239 R HA -0.099 4.242 4.340 0.001 0.000 0.208 239 R C 1.179 177.484 176.300 0.009 0.000 1.043 239 R CA 1.801 57.906 56.100 0.008 0.000 0.829 239 R CB -1.941 28.363 30.300 0.006 0.000 0.763 239 R HN 0.722 nan 8.270 nan 0.000 0.446 240 N N 0.788 119.494 118.700 0.010 0.000 2.920 240 N HA 0.067 4.808 4.740 0.001 0.000 0.310 240 N C -0.873 174.645 175.510 0.015 0.000 1.384 240 N CA 0.033 53.089 53.050 0.010 0.000 1.083 240 N CB 0.062 38.553 38.487 0.007 0.000 1.389 240 N HN 0.069 nan 8.380 nan 0.000 0.521 241 M N 1.859 121.472 119.600 0.021 0.000 2.069 241 M HA 0.143 4.623 4.480 0.001 0.000 0.349 241 M C 0.087 176.403 176.300 0.028 0.000 1.194 241 M CA -0.376 54.941 55.300 0.029 0.000 1.081 241 M CB 0.266 32.893 32.600 0.044 0.000 1.500 241 M HN 0.326 nan 8.290 nan 0.000 0.438 242 T N 1.180 115.749 114.554 0.024 0.000 2.939 242 T HA 0.058 4.409 4.350 0.001 0.000 0.319 242 T C 1.115 175.832 174.700 0.027 0.000 1.082 242 T CA -0.152 61.960 62.100 0.021 0.000 1.133 242 T CB 0.450 69.328 68.868 0.017 0.000 1.019 242 T HN 0.697 nan 8.240 nan 0.000 0.548 243 M N 2.147 121.761 119.600 0.022 0.000 2.793 243 M HA -0.004 4.477 4.480 0.001 0.000 0.215 243 M C 1.312 177.626 176.300 0.024 0.000 1.087 243 M CA 0.397 55.711 55.300 0.022 0.000 1.033 243 M CB -0.336 32.274 32.600 0.017 0.000 1.760 243 M HN 0.607 nan 8.290 nan 0.000 0.514 244 Q N -0.867 118.949 119.800 0.028 0.000 2.599 244 Q HA 0.197 4.537 4.340 0.001 0.000 0.229 244 Q C 1.840 177.862 176.000 0.036 0.000 0.800 244 Q CA 0.379 56.199 55.803 0.027 0.000 0.937 244 Q CB -0.099 28.650 28.738 0.019 0.000 1.285 244 Q HN 0.428 nan 8.270 nan 0.000 0.600 245 R N 0.780 121.300 120.500 0.034 0.000 2.091 245 R HA -0.048 4.293 4.340 0.001 0.000 0.238 245 R C 2.128 178.464 176.300 0.060 0.000 1.136 245 R CA 1.782 57.903 56.100 0.035 0.000 0.959 245 R CB -0.392 29.923 30.300 0.025 0.000 0.856 245 R HN 0.240 nan 8.270 nan 0.000 0.437 246 T N 1.441 116.047 114.554 0.086 0.000 2.653 246 T HA -0.235 4.116 4.350 0.001 0.000 0.268 246 T C 1.771 176.610 174.700 0.232 0.000 1.035 246 T CA 1.821 64.023 62.100 0.169 0.000 1.154 246 T CB -0.151 68.795 68.868 0.130 0.000 0.862 246 T HN 0.070 nan 8.240 nan 0.000 0.441 247 M N 0.971 120.651 119.600 0.133 0.000 2.084 247 M HA -0.045 4.436 4.480 0.001 0.000 0.259 247 M C 2.128 178.492 176.300 0.107 0.000 1.072 247 M CA 1.711 57.083 55.300 0.119 0.000 1.107 247 M CB -0.525 32.111 32.600 0.061 0.000 1.299 247 M HN 0.098 nan 8.290 nan 0.000 0.413 248 K N -0.132 120.304 120.400 0.060 0.000 2.071 248 K HA -0.273 4.048 4.320 0.001 0.000 0.217 248 K C 2.030 178.637 176.600 0.012 0.000 1.054 248 K CA 1.973 58.278 56.287 0.029 0.000 0.937 248 K CB -0.992 31.517 32.500 0.014 0.000 0.719 248 K HN 0.355 nan 8.250 nan 0.000 0.454 249 L N 0.273 121.493 121.223 -0.005 0.000 1.933 249 L HA -0.236 4.105 4.340 0.001 0.000 0.220 249 L C 1.430 178.207 176.870 -0.155 0.000 1.078 249 L CA 1.605 56.370 54.840 -0.125 0.000 0.773 249 L CB -0.321 41.601 42.059 -0.229 0.000 0.890 249 L HN 0.226 nan 8.230 nan 0.000 0.434 250 Y N 1.064 121.359 120.300 -0.009 0.000 2.715 250 Y HA 0.041 4.591 4.550 0.001 0.000 0.368 250 Y C 1.454 177.344 175.900 -0.016 0.000 1.125 250 Y CA -0.009 58.082 58.100 -0.015 0.000 1.447 250 Y CB -1.588 36.856 38.460 -0.025 0.000 1.438 250 Y HN 0.260 nan 8.280 nan 0.000 0.472 251 R N 0.862 121.403 120.500 0.069 0.000 2.738 251 R HA 0.767 5.108 4.340 0.001 0.000 0.275 251 R C -0.750 175.565 176.300 0.025 0.000 1.121 251 R CA -0.165 55.961 56.100 0.043 0.000 1.207 251 R CB 0.096 30.407 30.300 0.017 0.000 1.141 251 R HN 0.463 nan 8.270 nan 0.000 0.571 252 L N 0.363 121.592 121.223 0.010 0.000 2.591 252 L HA 0.410 4.751 4.340 0.001 0.000 0.257 252 L C -2.458 174.404 176.870 -0.014 0.000 0.935 252 L CA -2.006 52.831 54.840 -0.006 0.000 0.873 252 L CB 2.650 44.703 42.059 -0.010 0.000 1.397 252 L HN 0.626 nan 8.230 nan 0.000 0.414 253 P HA 0.203 nan 4.420 nan 0.000 0.272 253 P C -0.341 176.943 177.300 -0.027 0.000 1.240 253 P CA -0.358 62.729 63.100 -0.022 0.000 0.791 253 P CB 0.717 32.402 31.700 -0.025 0.000 0.978 254 E N -1.082 119.104 120.200 -0.022 0.000 2.465 254 E HA 0.130 4.481 4.350 0.001 0.000 0.191 254 E C -0.468 176.116 176.600 -0.027 0.000 1.053 254 E CA 0.326 56.712 56.400 -0.024 0.000 0.869 254 E CB 0.112 29.802 29.700 -0.016 0.000 0.977 254 E HN 0.311 nan 8.360 nan 0.000 0.483 255 T N 1.170 115.707 114.554 -0.028 0.000 3.172 255 T HA 0.315 4.666 4.350 0.001 0.000 0.320 255 T C -2.670 172.010 174.700 -0.033 0.000 1.085 255 T CA -1.552 60.532 62.100 -0.027 0.000 1.052 255 T CB 1.668 70.527 68.868 -0.016 0.000 1.107 255 T HN -0.218 nan 8.240 nan 0.000 0.458 256 P HA 0.258 nan 4.420 nan 0.000 0.266 256 P C 0.172 177.454 177.300 -0.030 0.000 1.186 256 P CA 0.023 63.095 63.100 -0.047 0.000 0.767 256 P CB 0.366 32.036 31.700 -0.050 0.000 0.820 257 K N 0.261 120.640 120.400 -0.034 0.000 2.675 257 K HA 0.324 4.645 4.320 0.001 0.000 0.213 257 K C 0.358 176.947 176.600 -0.019 0.000 1.074 257 K CA -0.085 56.188 56.287 -0.024 0.000 1.172 257 K CB -0.151 32.333 32.500 -0.027 0.000 0.927 257 K HN 0.531 nan 8.250 nan 0.000 0.471 258 T N -0.024 114.522 114.554 -0.013 0.000 2.937 258 T HA 0.594 4.945 4.350 0.001 0.000 0.297 258 T C -1.106 173.601 174.700 0.013 0.000 0.991 258 T CA -0.006 62.093 62.100 -0.002 0.000 0.990 258 T CB 0.998 69.863 68.868 -0.004 0.000 0.991 258 T HN 0.473 nan 8.240 nan 0.000 0.440 259 A N 2.933 125.764 122.820 0.017 0.000 2.415 259 A HA 0.663 4.984 4.320 0.001 0.000 0.309 259 A C 1.358 178.963 177.584 0.035 0.000 1.356 259 A CA 0.299 52.350 52.037 0.024 0.000 0.998 259 A CB -0.788 18.224 19.000 0.019 0.000 1.145 259 A HN 1.690 nan 8.150 nan 0.000 0.545 260 G N 1.613 110.440 108.800 0.045 0.000 2.672 260 G HA2 -0.095 3.865 3.960 0.001 0.000 0.197 260 G HA3 -0.095 3.865 3.960 0.001 0.000 0.197 260 G C 0.108 175.056 174.900 0.081 0.000 0.995 260 G CA -0.173 44.961 45.100 0.057 0.000 0.754 260 G HN 0.845 nan 8.290 nan 0.000 0.505 261 L N 2.472 123.747 121.223 0.088 0.000 2.654 261 L HA 0.517 4.858 4.340 0.001 0.000 0.271 261 L C 0.385 177.361 176.870 0.178 0.000 1.169 261 L CA 0.937 55.858 54.840 0.136 0.000 0.947 261 L CB -0.127 41.988 42.059 0.094 0.000 1.232 261 L HN 0.466 nan 8.230 nan 0.000 0.486 262 R N 6.571 127.195 120.500 0.206 0.000 2.515 262 R HA 0.429 4.770 4.340 0.001 0.000 0.278 262 R C -2.765 173.568 176.300 0.055 0.000 1.107 262 R CA -1.532 54.665 56.100 0.161 0.000 0.945 262 R CB 2.075 32.422 30.300 0.078 0.000 1.219 262 R HN 0.336 nan 8.270 nan 0.000 0.434 263 P HA -0.169 nan 4.420 nan 0.000 0.261 263 P C -0.167 176.927 177.300 -0.344 0.000 1.158 263 P CA 0.684 63.451 63.100 -0.554 0.000 0.758 263 P CB 0.342 31.727 31.700 -0.524 0.000 0.763 264 M N 3.581 122.938 119.600 -0.406 0.000 2.303 264 M HA -0.003 4.478 4.480 0.001 0.000 0.350 264 M C 0.456 176.555 176.300 -0.335 0.000 1.518 264 M CA 0.671 55.784 55.300 -0.312 0.000 1.070 264 M CB 0.097 32.494 32.600 -0.339 0.000 1.910 264 M HN 0.358 nan 8.290 nan 0.000 0.458 265 E N 2.728 122.839 120.200 -0.148 0.000 2.405 265 E HA 0.083 4.434 4.350 0.001 0.000 0.253 265 E C 0.845 177.526 176.600 0.134 0.000 1.257 265 E CA -0.217 56.168 56.400 -0.025 0.000 0.960 265 E CB 0.623 30.329 29.700 0.009 0.000 1.077 265 E HN 0.689 nan 8.360 nan 0.000 0.512 266 T N 0.962 115.679 114.554 0.272 0.000 2.857 266 T HA -0.090 4.261 4.350 0.001 0.000 0.266 266 T C 1.221 176.004 174.700 0.138 0.000 1.048 266 T CA 1.119 63.402 62.100 0.305 0.000 1.139 266 T CB -0.032 68.902 68.868 0.111 0.000 0.874 266 T HN 0.182 nan 8.240 nan 0.000 0.455 267 K N 1.559 122.006 120.400 0.079 0.000 2.525 267 K HA 0.098 4.419 4.320 0.001 0.000 0.192 267 K C 0.994 177.611 176.600 0.029 0.000 1.029 267 K CA 0.430 56.742 56.287 0.042 0.000 1.029 267 K CB 0.063 32.580 32.500 0.028 0.000 0.814 267 K HN 0.238 nan 8.250 nan 0.000 0.503 268 D N -0.001 120.413 120.400 0.024 0.000 2.340 268 D HA 0.132 4.773 4.640 0.001 0.000 0.217 268 D C 1.297 177.572 176.300 -0.040 0.000 1.081 268 D CA 0.159 54.147 54.000 -0.020 0.000 0.842 268 D CB 0.247 41.010 40.800 -0.061 0.000 0.934 268 D HN 0.165 nan 8.370 nan 0.000 0.511 269 I N 1.484 122.061 120.570 0.011 0.000 2.072 269 I HA -0.183 3.988 4.170 0.001 0.000 0.235 269 I C -0.643 175.475 176.117 0.003 0.000 1.058 269 I CA 1.146 62.453 61.300 0.011 0.000 1.320 269 I CB -1.430 36.601 38.000 0.051 0.000 1.047 269 I HN -0.083 nan 8.210 nan 0.000 0.397 270 P HA -0.106 nan 4.420 nan 0.000 0.223 270 P C 1.561 178.908 177.300 0.078 0.000 1.144 270 P CA 1.018 64.173 63.100 0.091 0.000 0.783 270 P CB -0.002 31.741 31.700 0.073 0.000 0.771 271 V N -1.621 118.303 119.914 0.017 0.000 3.041 271 V HA -0.070 4.050 4.120 0.001 0.000 0.260 271 V C 1.985 178.058 176.094 -0.034 0.000 1.105 271 V CA 1.266 63.569 62.300 0.005 0.000 1.125 271 V CB -0.585 31.237 31.823 -0.002 0.000 0.730 271 V HN 0.004 nan 8.190 nan 0.000 0.479 272 V N -0.665 119.169 119.914 -0.134 0.000 3.565 272 V HA 0.027 4.148 4.120 0.001 0.000 0.260 272 V C 2.083 178.078 176.094 -0.166 0.000 1.231 272 V CA 1.025 63.108 62.300 -0.360 0.000 1.100 272 V CB -0.126 31.299 31.823 -0.664 0.000 0.807 272 V HN 0.665 nan 8.190 nan 0.000 0.454 273 H N 1.712 120.700 119.070 -0.138 0.000 2.306 273 H HA -0.099 4.457 4.556 0.001 0.000 0.307 273 H C 2.314 177.639 175.328 -0.004 0.000 1.061 273 H CA 2.162 58.164 56.048 -0.077 0.000 1.359 273 H CB -0.080 29.660 29.762 -0.037 0.000 1.407 273 H HN 0.495 nan 8.280 nan 0.000 0.517 274 Q N -0.190 119.496 119.800 -0.190 0.000 2.224 274 Q HA -0.089 4.252 4.340 0.001 0.000 0.203 274 Q C 2.014 177.976 176.000 -0.063 0.000 0.970 274 Q CA 1.481 57.161 55.803 -0.206 0.000 0.865 274 Q CB -0.274 28.425 28.738 -0.065 0.000 0.922 274 Q HN 0.460 nan 8.270 nan 0.000 0.445 275 L N 0.410 121.652 121.223 0.031 0.000 2.240 275 L HA 0.016 4.357 4.340 0.001 0.000 0.211 275 L C 1.952 178.913 176.870 0.151 0.000 1.106 275 L CA 0.906 55.818 54.840 0.121 0.000 0.793 275 L CB -0.110 42.099 42.059 0.249 0.000 0.927 275 L HN 0.337 nan 8.230 nan 0.000 0.446 276 L N -1.578 119.736 121.223 0.152 0.000 2.416 276 L HA 0.036 4.377 4.340 0.001 0.000 0.216 276 L C 2.238 179.201 176.870 0.155 0.000 1.098 276 L CA 1.673 56.622 54.840 0.182 0.000 0.840 276 L CB -0.612 41.543 42.059 0.160 0.000 0.981 276 L HN 0.417 nan 8.230 nan 0.000 0.462 277 T N -3.374 111.194 114.554 0.024 0.000 2.942 277 T HA 0.006 4.356 4.350 0.001 0.000 0.265 277 T C 2.127 176.837 174.700 0.017 0.000 1.062 277 T CA 1.183 63.279 62.100 -0.005 0.000 1.139 277 T CB -0.606 68.164 68.868 -0.164 0.000 0.883 277 T HN 0.368 nan 8.240 nan 0.000 0.468 278 R N 0.078 120.588 120.500 0.018 0.000 2.112 278 R HA 0.257 4.598 4.340 0.001 0.000 0.216 278 R C 2.083 178.383 176.300 0.000 0.000 1.080 278 R CA 1.096 57.193 56.100 -0.005 0.000 0.996 278 R CB -1.672 28.622 30.300 -0.011 0.000 0.902 278 R HN 0.662 nan 8.270 nan 0.000 0.449 279 Y N 0.639 120.906 120.300 -0.055 0.000 2.092 279 Y HA -0.045 4.505 4.550 0.001 0.000 0.282 279 Y C 2.089 177.939 175.900 -0.083 0.000 1.126 279 Y CA 1.719 59.774 58.100 -0.074 0.000 1.111 279 Y CB -0.562 37.882 38.460 -0.027 0.000 0.987 279 Y HN 0.136 nan 8.280 nan 0.000 0.489 280 L N 2.165 123.637 121.223 0.416 0.000 2.263 280 L HA -0.125 4.215 4.340 0.001 0.000 0.216 280 L C 1.698 178.578 176.870 0.017 0.000 1.111 280 L CA 2.319 57.424 54.840 0.442 0.000 0.773 280 L CB -1.533 40.837 42.059 0.519 0.000 0.906 280 L HN 0.322 nan 8.230 nan 0.000 0.439 281 K N 0.840 121.195 120.400 -0.076 0.000 2.978 281 K HA 0.066 4.387 4.320 0.001 0.000 0.261 281 K C 0.740 177.148 176.600 -0.320 0.000 1.181 281 K CA 0.800 57.001 56.287 -0.143 0.000 1.164 281 K CB -1.455 30.989 32.500 -0.094 0.000 1.331 281 K HN 0.823 nan 8.250 nan 0.000 0.266 282 Q N -1.607 117.871 119.800 -0.537 0.000 1.820 282 Q HA 0.271 4.611 4.340 0.001 0.000 0.179 282 Q C -1.001 174.578 176.000 -0.700 0.000 0.798 282 Q CA -0.493 54.919 55.803 -0.651 0.000 0.887 282 Q CB -0.619 27.643 28.738 -0.793 0.000 1.240 282 Q HN 0.357 nan 8.270 nan 0.000 0.394 283 F N 0.300 120.196 119.950 -0.089 0.000 2.532 283 F HA 0.463 4.991 4.527 0.001 0.000 0.321 283 F C 0.853 176.638 175.800 -0.024 0.000 1.089 283 F CA -1.316 56.676 58.000 -0.013 0.000 0.926 283 F CB 1.302 40.303 39.000 0.001 0.000 1.168 283 F HN -0.005 nan 8.300 nan 0.000 0.459 284 H N 1.166 120.310 119.070 0.123 0.000 2.518 284 H HA 0.040 4.597 4.556 0.001 0.000 0.289 284 H C -0.225 175.124 175.328 0.035 0.000 1.051 284 H CA 0.889 56.963 56.048 0.042 0.000 1.280 284 H CB 0.032 29.809 29.762 0.025 0.000 1.380 284 H HN 0.206 nan 8.280 nan 0.000 0.566 285 L N 1.173 122.497 121.223 0.170 0.000 2.518 285 L HA 0.380 4.721 4.340 0.001 0.000 0.262 285 L C -0.640 176.284 176.870 0.089 0.000 0.982 285 L CA -0.378 54.510 54.840 0.079 0.000 0.873 285 L CB 1.102 43.175 42.059 0.024 0.000 1.198 285 L HN 0.121 nan 8.230 nan 0.000 0.427 286 T N 1.976 116.597 114.554 0.111 0.000 2.903 286 T HA 0.729 5.080 4.350 0.001 0.000 0.299 286 T C -3.100 171.681 174.700 0.135 0.000 1.093 286 T CA -1.850 60.345 62.100 0.159 0.000 1.002 286 T CB 2.260 71.284 68.868 0.261 0.000 1.127 286 T HN 0.444 nan 8.240 nan 0.000 0.488 287 P HA 0.337 nan 4.420 nan 0.000 0.262 287 P C -0.094 177.296 177.300 0.150 0.000 1.620 287 P CA -0.395 62.786 63.100 0.134 0.000 1.089 287 P CB 0.502 32.274 31.700 0.120 0.000 1.601 288 V N 5.656 125.648 119.914 0.131 0.000 2.617 288 V HA 0.012 4.133 4.120 0.001 0.000 0.304 288 V C 1.019 177.214 176.094 0.168 0.000 1.040 288 V CA 1.033 63.417 62.300 0.139 0.000 1.149 288 V CB -0.253 31.636 31.823 0.110 0.000 0.914 288 V HN 0.518 nan 8.190 nan 0.000 0.487 289 M N 3.860 123.583 119.600 0.205 0.000 2.690 289 M HA 0.493 4.973 4.480 0.001 0.000 0.302 289 M C 0.050 176.514 176.300 0.274 0.000 1.234 289 M CA -0.448 54.999 55.300 0.245 0.000 0.853 289 M CB 2.551 35.323 32.600 0.286 0.000 1.748 289 M HN 0.698 nan 8.290 nan 0.000 0.469 290 S N -0.457 115.340 115.700 0.160 0.000 2.738 290 S HA 0.220 4.691 4.470 0.001 0.000 0.284 290 S C 0.516 174.901 174.600 -0.359 0.000 1.146 290 S CA -0.682 57.494 58.200 -0.040 0.000 0.997 290 S CB 1.276 64.472 63.200 -0.007 0.000 1.081 290 S HN 0.865 nan 8.310 nan 0.000 0.553 291 Q N -0.257 119.129 119.800 -0.690 0.000 2.437 291 Q HA -0.065 4.275 4.340 0.001 0.000 0.210 291 Q C 1.898 177.793 176.000 -0.175 0.000 0.972 291 Q CA 1.568 57.022 55.803 -0.582 0.000 0.903 291 Q CB -0.481 28.014 28.738 -0.406 0.000 0.967 291 Q HN 0.935 nan 8.270 nan 0.000 0.486 292 E N 0.589 120.735 120.200 -0.090 0.000 2.251 292 E HA -0.058 4.292 4.350 0.001 0.000 0.194 292 E C 1.398 178.050 176.600 0.086 0.000 0.964 292 E CA 0.612 57.009 56.400 -0.005 0.000 0.868 292 E CB -0.177 29.512 29.700 -0.017 0.000 0.828 292 E HN 0.595 nan 8.360 nan 0.000 0.481 293 E N 0.283 120.573 120.200 0.151 0.000 2.028 293 E HA -0.066 4.284 4.350 0.001 0.000 0.190 293 E C 2.120 179.024 176.600 0.507 0.000 0.984 293 E CA 1.210 57.815 56.400 0.341 0.000 0.800 293 E CB 0.073 30.010 29.700 0.395 0.000 0.758 293 E HN 0.333 nan 8.360 nan 0.000 0.448 294 V N 1.605 121.738 119.914 0.366 0.000 3.241 294 V HA -0.177 3.943 4.120 0.001 0.000 0.269 294 V C 1.981 178.274 176.094 0.333 0.000 1.151 294 V CA 1.487 63.954 62.300 0.279 0.000 1.158 294 V CB -0.510 31.271 31.823 -0.070 0.000 0.764 294 V HN 0.266 nan 8.190 nan 0.000 0.508 295 E N -0.834 119.535 120.200 0.281 0.000 2.415 295 E HA -0.115 4.235 4.350 0.001 0.000 0.197 295 E C 1.996 178.769 176.600 0.287 0.000 1.007 295 E CA 0.180 56.718 56.400 0.230 0.000 0.890 295 E CB 0.186 29.948 29.700 0.102 0.000 0.891 295 E HN 0.736 nan 8.360 nan 0.000 0.496 296 H N -1.215 117.929 119.070 0.123 0.000 2.406 296 H HA 0.065 4.622 4.556 0.001 0.000 0.304 296 H C 0.403 175.690 175.328 -0.067 0.000 1.042 296 H CA 1.007 56.967 56.048 -0.148 0.000 1.360 296 H CB -0.118 29.310 29.762 -0.557 0.000 1.448 296 H HN 0.133 nan 8.280 nan 0.000 0.553 297 W N -0.276 121.161 121.300 0.228 0.000 3.400 297 W HA 0.260 4.921 4.660 0.001 0.000 0.347 297 W C 0.212 176.589 176.519 -0.237 0.000 1.218 297 W CA -0.202 57.163 57.345 0.034 0.000 1.837 297 W CB -0.007 29.422 29.460 -0.052 0.000 1.067 297 W HN 0.102 nan 8.180 nan 0.000 0.701 298 F N -3.220 116.953 119.950 0.372 0.000 2.675 298 F HA 0.208 4.736 4.527 0.001 0.000 0.315 298 F C 0.626 176.482 175.800 0.093 0.000 0.888 298 F CA -1.084 57.066 58.000 0.251 0.000 1.100 298 F CB -0.674 38.451 39.000 0.209 0.000 0.908 298 F HN -0.378 nan 8.300 nan 0.000 0.657 299 Y N 4.885 125.304 120.300 0.199 0.000 2.632 299 Y HA 0.220 4.771 4.550 0.001 0.000 0.329 299 Y C -2.285 173.604 175.900 -0.018 0.000 1.174 299 Y CA -3.109 55.026 58.100 0.059 0.000 1.469 299 Y CB 0.141 38.630 38.460 0.047 0.000 1.242 299 Y HN -0.178 nan 8.280 nan 0.000 0.540 300 P HA -0.042 nan 4.420 nan 0.000 0.261 300 P C -1.407 175.905 177.300 0.020 0.000 1.173 300 P CA 0.811 63.758 63.100 -0.255 0.000 0.760 300 P CB 0.282 31.686 31.700 -0.493 0.000 0.783 301 Q N 1.745 121.524 119.800 -0.034 0.000 2.353 301 Q HA 0.177 4.517 4.340 0.001 0.000 0.275 301 Q C 0.322 176.312 176.000 -0.017 0.000 1.029 301 Q CA -0.709 55.094 55.803 0.001 0.000 0.848 301 Q CB 2.089 30.813 28.738 -0.023 0.000 1.390 301 Q HN 0.316 nan 8.270 nan 0.000 0.401 302 E N 0.530 120.730 120.200 0.001 0.000 2.122 302 E HA 0.055 4.406 4.350 0.001 0.000 0.190 302 E C 0.015 176.640 176.600 0.041 0.000 0.977 302 E CA 0.988 57.398 56.400 0.017 0.000 0.820 302 E CB 0.437 30.148 29.700 0.017 0.000 0.770 302 E HN 0.441 nan 8.360 nan 0.000 0.462 311 I N -1.150 119.200 120.570 -0.366 0.000 2.802 311 I HA 0.671 4.841 4.170 0.001 0.000 0.298 311 I C -1.938 174.037 176.117 -0.237 0.000 1.176 311 I CA -0.539 60.540 61.300 -0.369 0.000 1.025 311 I CB 2.817 40.389 38.000 -0.713 0.000 1.243 311 I HN -0.011 nan 8.210 nan 0.000 0.424 312 D N 2.599 122.832 120.400 -0.278 0.000 2.374 312 D HA 0.642 5.282 4.640 0.001 0.000 0.239 312 D C -1.007 175.149 176.300 -0.241 0.000 0.991 312 D CA -0.288 53.508 54.000 -0.340 0.000 0.960 312 D CB 2.629 43.047 40.800 -0.638 0.000 1.284 312 D HN 0.693 nan 8.370 nan 0.000 0.512 313 T N 1.067 115.528 114.554 -0.155 0.000 4.111 313 T HA 0.203 4.554 4.350 0.001 0.000 0.346 313 T C -1.267 173.401 174.700 -0.053 0.000 0.893 313 T CA -0.538 61.586 62.100 0.040 0.000 1.011 313 T CB -0.093 68.814 68.868 0.065 0.000 1.094 313 T HN 0.101 nan 8.240 nan 0.000 0.467 314 F N 2.380 122.362 119.950 0.052 0.000 2.361 314 F HA 0.608 5.136 4.527 0.001 0.000 0.364 314 F C 0.597 176.482 175.800 0.141 0.000 1.117 314 F CA -0.928 57.108 58.000 0.061 0.000 1.071 314 F CB 1.142 40.182 39.000 0.068 0.000 1.188 314 F HN 0.277 nan 8.300 nan 0.000 0.464 315 V N 4.246 124.283 119.914 0.205 0.000 3.214 315 V HA 0.469 4.590 4.120 0.001 0.000 0.306 315 V C -0.418 175.797 176.094 0.201 0.000 1.078 315 V CA -0.382 62.056 62.300 0.230 0.000 1.077 315 V CB 1.968 33.842 31.823 0.085 0.000 1.121 315 V HN 0.421 nan 8.190 nan 0.000 0.468 316 V N 4.462 124.487 119.914 0.185 0.000 2.315 316 V HA 0.324 4.445 4.120 0.001 0.000 0.265 316 V C 0.228 176.382 176.094 0.101 0.000 1.019 316 V CA -0.456 61.924 62.300 0.132 0.000 0.824 316 V CB 0.788 32.683 31.823 0.119 0.000 1.072 316 V HN 0.910 nan 8.190 nan 0.000 0.448 317 E N 3.787 124.036 120.200 0.081 0.000 2.418 317 E HA 0.049 4.400 4.350 0.001 0.000 0.261 317 E C 0.267 176.899 176.600 0.053 0.000 1.070 317 E CA 0.034 56.471 56.400 0.061 0.000 0.931 317 E CB 0.975 30.703 29.700 0.046 0.000 0.954 317 E HN 0.751 nan 8.360 nan 0.000 0.439 318 N N 2.846 121.573 118.700 0.045 0.000 2.483 318 N HA 0.068 4.809 4.740 0.001 0.000 0.271 318 N C 0.755 176.284 175.510 0.031 0.000 1.350 318 N CA 0.366 53.438 53.050 0.038 0.000 0.886 318 N CB -0.769 37.739 38.487 0.035 0.000 1.106 318 N HN 0.399 nan 8.380 nan 0.000 0.441 319 A N 0.478 123.313 122.820 0.026 0.000 3.325 319 A HA 0.015 4.336 4.320 0.001 0.000 0.187 319 A C 1.764 179.360 177.584 0.021 0.000 1.800 319 A CA 1.266 53.317 52.037 0.022 0.000 0.766 319 A CB -1.284 17.728 19.000 0.019 0.000 1.206 319 A HN 0.732 nan 8.150 nan 0.000 0.449 320 N N -0.920 117.791 118.700 0.019 0.000 2.422 320 N HA 0.163 4.903 4.740 0.001 0.000 0.181 320 N C 0.996 176.517 175.510 0.018 0.000 1.080 320 N CA 1.074 54.134 53.050 0.017 0.000 0.893 320 N CB -0.056 38.440 38.487 0.015 0.000 0.973 320 N HN 0.515 nan 8.380 nan 0.000 0.456 321 G N -0.946 107.866 108.800 0.020 0.000 2.873 321 G HA2 0.406 4.367 3.960 0.001 0.000 0.170 321 G HA3 0.406 4.367 3.960 0.001 0.000 0.170 321 G C 0.646 175.561 174.900 0.025 0.000 1.608 321 G CA 0.770 45.883 45.100 0.021 0.000 1.084 321 G HN 0.335 nan 8.290 nan 0.000 0.563 322 E N -2.380 117.837 120.200 0.028 0.000 2.550 322 E HA 0.427 4.777 4.350 0.001 0.000 0.206 322 E C 0.896 177.522 176.600 0.043 0.000 0.845 322 E CA 0.208 56.628 56.400 0.033 0.000 1.461 322 E CB 0.021 29.738 29.700 0.029 0.000 1.452 322 E HN 0.585 nan 8.360 nan 0.000 0.780 323 V N 2.230 122.169 119.914 0.041 0.000 2.901 323 V HA 0.270 4.391 4.120 0.001 0.000 0.290 323 V C 0.611 176.744 176.094 0.065 0.000 1.326 323 V CA 1.682 64.012 62.300 0.049 0.000 1.395 323 V CB 0.243 32.090 31.823 0.040 0.000 0.849 323 V HN 0.686 nan 8.190 nan 0.000 0.504 324 T N 3.481 118.088 114.554 0.088 0.000 2.665 324 T HA 0.503 4.854 4.350 0.001 0.000 0.303 324 T C -1.922 172.871 174.700 0.155 0.000 1.334 324 T CA -0.544 61.629 62.100 0.121 0.000 1.011 324 T CB 2.045 70.996 68.868 0.139 0.000 1.573 324 T HN 0.779 nan 8.240 nan 0.000 0.492 325 D N -0.074 120.437 120.400 0.186 0.000 2.652 325 D HA 0.733 5.373 4.640 0.001 0.000 0.285 325 D C -1.131 175.331 176.300 0.270 0.000 1.173 325 D CA -0.178 53.889 54.000 0.112 0.000 0.981 325 D CB 1.724 42.548 40.800 0.040 0.000 1.440 325 D HN 0.668 nan 8.370 nan 0.000 0.485 326 F N -1.376 118.620 119.950 0.077 0.000 2.807 326 F HA 0.577 5.105 4.527 0.001 0.000 0.316 326 F C -2.092 173.805 175.800 0.161 0.000 1.162 326 F CA -1.338 56.735 58.000 0.122 0.000 0.910 326 F CB 0.956 40.031 39.000 0.126 0.000 1.314 326 F HN 0.224 nan 8.300 nan 0.000 0.454 327 L N 0.590 122.075 121.223 0.436 0.000 2.309 327 L HA 0.947 5.288 4.340 0.001 0.000 0.261 327 L C -1.013 176.164 176.870 0.512 0.000 1.021 327 L CA -0.901 54.176 54.840 0.394 0.000 0.823 327 L CB 1.090 43.330 42.059 0.301 0.000 1.366 327 L HN 0.992 nan 8.230 nan 0.000 0.423 328 S N 1.448 117.468 115.700 0.532 0.000 2.543 328 S HA 0.839 5.310 4.470 0.001 0.000 0.271 328 S C -1.625 173.290 174.600 0.524 0.000 1.148 328 S CA -0.456 58.009 58.200 0.441 0.000 0.914 328 S CB 0.978 64.554 63.200 0.627 0.000 1.096 328 S HN 0.746 nan 8.310 nan 0.000 0.471 329 F N 2.960 123.143 119.950 0.389 0.000 2.745 329 F HA 0.521 5.049 4.527 0.001 0.000 0.343 329 F C -0.861 175.006 175.800 0.111 0.000 1.196 329 F CA -1.449 56.696 58.000 0.242 0.000 1.021 329 F CB -0.182 39.048 39.000 0.385 0.000 1.297 329 F HN 0.517 nan 8.300 nan 0.000 0.486 330 Y N 0.604 121.042 120.300 0.230 0.000 2.537 330 Y HA 0.548 5.099 4.550 0.001 0.000 0.339 330 Y C 0.381 176.334 175.900 0.088 0.000 1.066 330 Y CA -1.134 56.971 58.100 0.008 0.000 1.357 330 Y CB -0.369 38.016 38.460 -0.126 0.000 1.175 330 Y HN 0.642 nan 8.280 nan 0.000 0.525 331 T N 6.204 120.854 114.554 0.160 0.000 2.937 331 T HA 0.221 4.571 4.350 0.001 0.000 0.316 331 T C -0.028 174.511 174.700 -0.268 0.000 1.079 331 T CA -0.019 62.077 62.100 -0.007 0.000 1.131 331 T CB 0.278 69.213 68.868 0.112 0.000 1.000 331 T HN 0.830 nan 8.240 nan 0.000 0.549 332 L N 3.648 124.684 121.223 -0.311 0.000 2.338 332 L HA 0.256 4.597 4.340 0.001 0.000 0.264 332 L C -2.714 173.984 176.870 -0.286 0.000 1.502 332 L CA -1.463 53.048 54.840 -0.548 0.000 0.751 332 L CB 1.403 43.151 42.059 -0.517 0.000 0.926 332 L HN 0.469 nan 8.230 nan 0.000 0.528 333 P HA 0.107 nan 4.420 nan 0.000 0.266 333 P C -0.631 176.653 177.300 -0.027 0.000 1.195 333 P CA 0.480 63.523 63.100 -0.095 0.000 0.768 333 P CB 0.937 32.585 31.700 -0.086 0.000 0.838 334 S N 1.116 116.864 115.700 0.080 0.000 2.509 334 S HA 0.373 4.844 4.470 0.001 0.000 0.297 334 S C -0.090 174.585 174.600 0.125 0.000 1.118 334 S CA -0.578 57.746 58.200 0.207 0.000 1.074 334 S CB 0.605 63.900 63.200 0.159 0.000 1.038 334 S HN 0.370 nan 8.310 nan 0.000 0.498 335 T N 1.580 116.234 114.554 0.167 0.000 2.908 335 T HA 0.237 4.588 4.350 0.001 0.000 0.325 335 T C 0.457 175.214 174.700 0.094 0.000 1.092 335 T CA 0.157 62.330 62.100 0.122 0.000 1.125 335 T CB -0.088 68.869 68.868 0.149 0.000 1.016 335 T HN 0.667 nan 8.240 nan 0.000 0.550 336 I N 3.687 124.292 120.570 0.059 0.000 2.442 336 I HA 0.475 4.646 4.170 0.001 0.000 0.279 336 I C 0.537 176.659 176.117 0.009 0.000 1.081 336 I CA -1.298 60.019 61.300 0.029 0.000 1.197 336 I CB -0.390 37.621 38.000 0.019 0.000 1.394 336 I HN 0.583 nan 8.210 nan 0.000 0.488 337 M N 1.569 121.164 119.600 -0.009 0.000 2.150 337 M HA 0.117 4.598 4.480 0.001 0.000 0.278 337 M C 1.147 177.423 176.300 -0.041 0.000 1.213 337 M CA 0.122 55.408 55.300 -0.023 0.000 1.147 337 M CB -0.677 31.895 32.600 -0.046 0.000 1.371 337 M HN 0.720 nan 8.290 nan 0.000 0.444 338 N N 0.873 119.553 118.700 -0.033 0.000 2.673 338 N HA -0.133 4.608 4.740 0.001 0.000 0.291 338 N C -0.024 175.463 175.510 -0.039 0.000 1.200 338 N CA 0.351 53.382 53.050 -0.031 0.000 0.921 338 N CB -1.172 37.294 38.487 -0.035 0.000 1.137 338 N HN 0.712 nan 8.380 nan 0.000 0.575 339 H N 0.833 119.888 119.070 -0.025 0.000 2.651 339 H HA 0.359 4.915 4.556 0.001 0.000 0.353 339 H C -1.832 173.490 175.328 -0.010 0.000 1.178 339 H CA -2.141 53.894 56.048 -0.021 0.000 1.224 339 H CB 0.243 29.996 29.762 -0.015 0.000 1.702 339 H HN 0.163 nan 8.280 nan 0.000 0.550 340 P HA 0.104 nan 4.420 nan 0.000 0.239 340 P C -0.568 176.733 177.300 0.002 0.000 1.184 340 P CA 1.449 64.549 63.100 -0.001 0.000 0.760 340 P CB 0.010 31.711 31.700 0.002 0.000 0.884 341 T N -3.018 111.538 114.554 0.003 0.000 3.142 341 T HA -0.133 4.218 4.350 0.001 0.000 0.443 341 T C 0.469 175.174 174.700 0.008 0.000 0.773 341 T CA 0.867 62.970 62.100 0.006 0.000 2.337 341 T CB -2.102 66.769 68.868 0.006 0.000 1.699 341 T HN 0.554 nan 8.240 nan 0.000 0.675 342 H N 0.413 119.489 119.070 0.010 0.000 2.326 342 H HA 0.637 5.194 4.556 0.001 0.000 0.272 342 H C 1.607 176.943 175.328 0.014 0.000 0.949 342 H CA 1.317 57.372 56.048 0.012 0.000 1.175 342 H CB 0.284 30.054 29.762 0.014 0.000 1.462 342 H HN 0.491 nan 8.280 nan 0.000 0.514 343 K N -2.640 117.770 120.400 0.016 0.000 2.906 343 K HA 0.097 4.418 4.320 0.001 0.000 0.253 343 K C 0.388 177.000 176.600 0.020 0.000 2.741 343 K CA 1.543 57.841 56.287 0.019 0.000 1.527 343 K CB -0.334 32.179 32.500 0.022 0.000 2.983 343 K HN 0.647 nan 8.250 nan 0.000 0.405 344 S N -1.039 114.673 115.700 0.020 0.000 6.442 344 S HA 0.342 4.813 4.470 0.001 0.000 0.141 344 S C -1.838 172.768 174.600 0.010 0.000 1.442 344 S CA 0.260 58.472 58.200 0.018 0.000 0.962 344 S CB -0.116 63.097 63.200 0.022 0.000 1.474 344 S HN 0.312 nan 8.310 nan 0.000 0.517 345 L N 1.467 122.693 121.223 0.005 0.000 2.691 345 L HA 0.498 4.839 4.340 0.001 0.000 0.239 345 L C -0.594 176.264 176.870 -0.019 0.000 1.062 345 L CA 0.104 54.930 54.840 -0.023 0.000 1.002 345 L CB 0.514 42.528 42.059 -0.075 0.000 1.232 345 L HN 0.707 nan 8.230 nan 0.000 0.542 346 K N 2.483 122.903 120.400 0.033 0.000 2.351 346 K HA 0.690 5.010 4.320 0.001 0.000 0.287 346 K C 0.366 176.897 176.600 -0.116 0.000 1.068 346 K CA 0.612 56.942 56.287 0.072 0.000 0.998 346 K CB 0.443 33.126 32.500 0.305 0.000 0.968 346 K HN 0.651 nan 8.250 nan 0.000 0.464 347 A N 1.312 124.002 122.820 -0.216 0.000 2.287 347 A HA 0.749 5.070 4.320 0.001 0.000 0.273 347 A C 0.861 177.997 177.584 -0.746 0.000 1.091 347 A CA 0.124 51.989 52.037 -0.286 0.000 0.817 347 A CB 0.813 19.877 19.000 0.106 0.000 1.069 347 A HN 1.864 nan 8.150 nan 0.000 0.492 348 A N 0.426 122.873 122.820 -0.622 0.000 2.843 348 A HA 0.523 4.844 4.320 0.001 0.000 0.248 348 A C -0.618 176.684 177.584 -0.471 0.000 0.904 348 A CA -0.495 51.131 52.037 -0.685 0.000 1.091 348 A CB -0.435 18.138 19.000 -0.711 0.000 1.208 348 A HN 0.607 nan 8.150 nan 0.000 0.476 349 Y N 1.202 121.187 120.300 -0.524 0.000 2.960 349 Y HA 0.126 4.677 4.550 0.001 0.000 0.345 349 Y C 1.473 176.948 175.900 -0.709 0.000 1.277 349 Y CA 1.280 58.998 58.100 -0.636 0.000 1.508 349 Y CB 0.438 38.513 38.460 -0.643 0.000 1.317 349 Y HN 0.522 nan 8.280 nan 0.000 0.639 350 S N 2.412 117.805 115.700 -0.511 0.000 2.508 350 S HA 0.439 4.910 4.470 0.001 0.000 0.284 350 S C -0.016 174.680 174.600 0.159 0.000 1.192 350 S CA -0.779 57.328 58.200 -0.156 0.000 1.070 350 S CB 0.876 63.996 63.200 -0.134 0.000 1.004 350 S HN 0.555 nan 8.310 nan 0.000 0.493 351 F N 2.608 122.702 119.950 0.240 0.000 2.293 351 F HA 0.502 5.030 4.527 0.001 0.000 0.256 351 F C -0.133 175.947 175.800 0.467 0.000 1.142 351 F CA -0.526 57.782 58.000 0.514 0.000 1.041 351 F CB -0.225 39.141 39.000 0.609 0.000 1.070 351 F HN 0.707 nan 8.300 nan 0.000 0.570 352 Y N -0.308 120.176 120.300 0.307 0.000 2.633 352 Y HA 0.422 4.972 4.550 0.001 0.000 0.339 352 Y C -0.731 175.327 175.900 0.264 0.000 1.045 352 Y CA -1.328 56.893 58.100 0.203 0.000 1.098 352 Y CB 1.563 40.177 38.460 0.257 0.000 1.296 352 Y HN 0.019 nan 8.280 nan 0.000 0.494 353 N N 0.887 119.721 118.700 0.223 0.000 2.572 353 N HA 0.286 5.026 4.740 0.001 0.000 0.287 353 N C -2.009 173.310 175.510 -0.318 0.000 1.136 353 N CA -0.287 52.757 53.050 -0.010 0.000 0.900 353 N CB 2.381 40.881 38.487 0.022 0.000 1.484 353 N HN 0.241 nan 8.380 nan 0.000 0.526 354 V N 3.962 123.409 119.914 -0.778 0.000 2.304 354 V HA 0.240 4.361 4.120 0.001 0.000 0.278 354 V C -0.198 175.521 176.094 -0.626 0.000 1.018 354 V CA -0.730 60.917 62.300 -1.089 0.000 0.814 354 V CB 0.644 31.694 31.823 -1.289 0.000 1.021 354 V HN 0.614 nan 8.190 nan 0.000 0.440 355 H N 2.160 120.986 119.070 -0.407 0.000 2.473 355 H HA 0.548 5.105 4.556 0.001 0.000 0.327 355 H C 0.416 175.732 175.328 -0.019 0.000 1.105 355 H CA -0.639 55.318 56.048 -0.152 0.000 1.280 355 H CB 1.036 30.761 29.762 -0.063 0.000 1.450 355 H HN 0.593 nan 8.280 nan 0.000 0.492 375 T N 1.938 116.549 114.554 0.095 0.000 2.849 375 T HA 0.404 4.754 4.350 0.001 0.000 0.289 375 T C -2.392 172.430 174.700 0.204 0.000 1.010 375 T CA -0.174 61.994 62.100 0.113 0.000 1.161 375 T CB 0.196 69.110 68.868 0.078 0.000 0.989 375 T HN 0.314 nan 8.240 nan 0.000 0.523 376 P HA 0.047 nan 4.420 nan 0.000 0.260 376 P C 0.936 178.189 177.300 -0.078 0.000 1.172 376 P CA -0.085 63.054 63.100 0.065 0.000 0.760 376 P CB 0.187 31.900 31.700 0.022 0.000 0.773 377 L N 2.126 123.122 121.223 -0.377 0.000 2.627 377 L HA 0.165 4.506 4.340 0.001 0.000 0.232 377 L C 1.265 177.918 176.870 -0.361 0.000 1.150 377 L CA 0.266 54.807 54.840 -0.499 0.000 0.917 377 L CB -0.519 40.939 42.059 -1.001 0.000 1.104 377 L HN 0.187 nan 8.230 nan 0.000 0.445 378 L N 1.397 122.498 121.223 -0.204 0.000 2.456 378 L HA -0.099 4.241 4.340 0.001 0.000 0.224 378 L C 1.848 178.631 176.870 -0.145 0.000 1.148 378 L CA 1.702 56.467 54.840 -0.125 0.000 0.825 378 L CB -0.633 41.404 42.059 -0.037 0.000 0.937 378 L HN 0.651 nan 8.230 nan 0.000 0.450 379 D N -1.946 118.361 120.400 -0.154 0.000 2.454 379 D HA -0.106 4.535 4.640 0.001 0.000 0.219 379 D C 1.972 178.180 176.300 -0.154 0.000 1.081 379 D CA 0.176 54.102 54.000 -0.123 0.000 0.867 379 D CB -0.527 40.229 40.800 -0.073 0.000 1.054 379 D HN 0.437 nan 8.370 nan 0.000 0.500 380 L N -0.076 121.033 121.223 -0.190 0.000 2.275 380 L HA -0.033 4.308 4.340 0.001 0.000 0.215 380 L C 1.999 178.722 176.870 -0.245 0.000 1.119 380 L CA 0.789 55.527 54.840 -0.170 0.000 0.790 380 L CB -0.049 41.910 42.059 -0.166 0.000 0.919 380 L HN -0.117 nan 8.230 nan 0.000 0.443 381 M N -1.681 117.672 119.600 -0.412 0.000 2.394 381 M HA -0.042 4.439 4.480 0.001 0.000 0.266 381 M C 2.440 178.514 176.300 -0.378 0.000 1.098 381 M CA 1.037 55.997 55.300 -0.568 0.000 1.149 381 M CB -0.738 31.059 32.600 -1.339 0.000 1.369 381 M HN 0.237 nan 8.290 nan 0.000 0.450 382 S N 0.664 116.212 115.700 -0.253 0.000 2.345 382 S HA -0.136 4.335 4.470 0.001 0.000 0.219 382 S C 1.529 176.016 174.600 -0.188 0.000 1.031 382 S CA 1.241 59.346 58.200 -0.159 0.000 0.984 382 S CB -0.160 62.984 63.200 -0.094 0.000 0.874 382 S HN 0.376 nan 8.310 nan 0.000 0.451 383 D N 1.604 121.906 120.400 -0.164 0.000 2.170 383 D HA -0.184 4.457 4.640 0.001 0.000 0.193 383 D C 2.176 178.349 176.300 -0.212 0.000 1.004 383 D CA 1.448 55.356 54.000 -0.153 0.000 0.860 383 D CB -0.521 40.212 40.800 -0.112 0.000 0.931 383 D HN 0.524 nan 8.370 nan 0.000 0.448 384 A N 1.197 123.862 122.820 -0.259 0.000 1.903 384 A HA -0.207 4.114 4.320 0.001 0.000 0.219 384 A C 2.479 179.717 177.584 -0.578 0.000 1.191 384 A CA 1.358 53.178 52.037 -0.362 0.000 0.638 384 A CB -0.951 17.738 19.000 -0.518 0.000 0.823 384 A HN 0.255 nan 8.150 nan 0.000 0.451 385 L N -0.595 120.286 121.223 -0.569 0.000 2.131 385 L HA -0.145 4.196 4.340 0.001 0.000 0.210 385 L C 2.319 179.048 176.870 -0.235 0.000 1.092 385 L CA 0.934 55.526 54.840 -0.413 0.000 0.759 385 L CB -0.575 41.344 42.059 -0.233 0.000 0.903 385 L HN 0.248 nan 8.230 nan 0.000 0.435 386 V N -0.496 119.297 119.914 -0.201 0.000 2.871 386 V HA -0.162 3.959 4.120 0.001 0.000 0.256 386 V C 2.311 178.312 176.094 -0.154 0.000 1.082 386 V CA 0.887 63.102 62.300 -0.141 0.000 1.105 386 V CB -0.114 31.639 31.823 -0.117 0.000 0.713 386 V HN 0.288 nan 8.190 nan 0.000 0.473 387 L N 0.164 121.265 121.223 -0.204 0.000 2.071 387 L HA 0.064 4.404 4.340 0.001 0.000 0.201 387 L C 2.790 179.575 176.870 -0.142 0.000 1.076 387 L CA 2.148 56.874 54.840 -0.191 0.000 0.755 387 L CB -1.695 40.232 42.059 -0.220 0.000 0.915 387 L HN 0.342 nan 8.230 nan 0.000 0.445 388 A N 0.232 122.911 122.820 -0.235 0.000 1.958 388 A HA -0.295 4.026 4.320 0.001 0.000 0.221 388 A C 2.331 179.910 177.584 -0.009 0.000 1.178 388 A CA 2.370 54.369 52.037 -0.064 0.000 0.642 388 A CB -0.418 18.551 19.000 -0.052 0.000 0.816 388 A HN 0.321 nan 8.150 nan 0.000 0.453 389 K N 0.106 120.474 120.400 -0.053 0.000 2.007 389 K HA -0.107 4.214 4.320 0.001 0.000 0.206 389 K C 1.926 178.483 176.600 -0.072 0.000 1.047 389 K CA 1.930 58.199 56.287 -0.030 0.000 0.937 389 K CB -0.604 31.877 32.500 -0.032 0.000 0.718 389 K HN 0.499 nan 8.250 nan 0.000 0.438 390 M N 0.038 119.585 119.600 -0.088 0.000 2.346 390 M HA -0.026 4.455 4.480 0.001 0.000 0.263 390 M C 1.054 177.290 176.300 -0.107 0.000 1.064 390 M CA 1.694 56.945 55.300 -0.081 0.000 1.083 390 M CB -0.355 32.200 32.600 -0.075 0.000 1.399 390 M HN -0.023 nan 8.290 nan 0.000 0.435 391 K N 0.768 121.061 120.400 -0.179 0.000 2.404 391 K HA 0.359 4.680 4.320 0.001 0.000 0.194 391 K C 0.523 176.896 176.600 -0.378 0.000 1.023 391 K CA 0.419 56.538 56.287 -0.279 0.000 1.094 391 K CB -0.125 32.145 32.500 -0.383 0.000 0.841 391 K HN 0.690 nan 8.250 nan 0.000 0.523 392 G N 1.844 110.503 108.800 -0.235 0.000 2.401 392 G HA2 -0.258 3.702 3.960 0.001 0.000 0.283 392 G HA3 -0.258 3.702 3.960 0.001 0.000 0.283 392 G C -0.383 174.485 174.900 -0.054 0.000 1.117 392 G CA -0.372 44.651 45.100 -0.130 0.000 1.051 392 G HN 0.245 nan 8.290 nan 0.000 0.510 393 F N -0.776 119.169 119.950 -0.008 0.000 2.556 393 F HA 0.453 4.980 4.527 0.001 0.000 0.327 393 F C 0.853 176.643 175.800 -0.018 0.000 1.059 393 F CA -1.268 56.726 58.000 -0.011 0.000 0.953 393 F CB 1.829 40.813 39.000 -0.026 0.000 1.227 393 F HN 0.053 nan 8.300 nan 0.000 0.478 394 D N 0.716 121.230 120.400 0.190 0.000 2.389 394 D HA 0.159 4.800 4.640 0.001 0.000 0.206 394 D C -0.513 175.805 176.300 0.031 0.000 1.055 394 D CA 0.689 54.732 54.000 0.073 0.000 0.856 394 D CB 1.441 42.263 40.800 0.036 0.000 0.957 394 D HN 0.086 nan 8.370 nan 0.000 0.509 395 V N 0.209 120.127 119.914 0.006 0.000 3.022 395 V HA 0.275 4.395 4.120 0.001 0.000 0.272 395 V C -2.133 173.940 176.094 -0.034 0.000 1.584 395 V CA -1.042 61.263 62.300 0.008 0.000 0.974 395 V CB 2.054 33.915 31.823 0.064 0.000 1.219 395 V HN -0.100 nan 8.190 nan 0.000 0.450 396 F N 5.766 125.614 119.950 -0.171 0.000 2.361 396 F HA 0.590 5.117 4.527 0.001 0.000 0.364 396 F C 0.245 175.931 175.800 -0.189 0.000 1.117 396 F CA -0.236 57.640 58.000 -0.206 0.000 1.071 396 F CB 1.054 39.971 39.000 -0.138 0.000 1.188 396 F HN 0.598 nan 8.300 nan 0.000 0.464 397 N N 5.081 123.364 118.700 -0.694 0.000 2.437 397 N HA 0.641 5.381 4.740 0.001 0.000 0.259 397 N C -1.172 174.019 175.510 -0.532 0.000 0.983 397 N CA -0.620 52.034 53.050 -0.661 0.000 0.937 397 N CB 1.392 39.227 38.487 -1.088 0.000 1.122 397 N HN 0.585 nan 8.380 nan 0.000 0.499 398 A N 2.418 125.178 122.820 -0.100 0.000 2.343 398 A HA 0.570 4.891 4.320 0.001 0.000 0.316 398 A C -0.325 177.322 177.584 0.106 0.000 1.104 398 A CA -0.508 51.548 52.037 0.032 0.000 0.768 398 A CB 0.805 19.966 19.000 0.267 0.000 1.213 398 A HN 0.463 nan 8.150 nan 0.000 0.456 399 L N 0.786 122.058 121.223 0.081 0.000 2.657 399 L HA 0.487 4.827 4.340 0.001 0.000 0.152 399 L C 0.419 177.297 176.870 0.014 0.000 1.773 399 L CA 0.329 55.240 54.840 0.119 0.000 3.024 399 L CB -0.068 42.069 42.059 0.130 0.000 3.023 399 L HN 0.622 nan 8.230 nan 0.000 0.780 400 D N -0.437 119.947 120.400 -0.026 0.000 2.433 400 D HA 0.722 5.363 4.640 0.001 0.000 0.236 400 D C -1.219 174.964 176.300 -0.196 0.000 1.026 400 D CA -0.204 53.723 54.000 -0.121 0.000 0.884 400 D CB 2.509 43.254 40.800 -0.092 0.000 1.384 400 D HN 0.291 nan 8.370 nan 0.000 0.477 401 L N 0.093 121.190 121.223 -0.209 0.000 3.355 401 L HA 0.184 4.525 4.340 0.001 0.000 0.251 401 L C 1.311 178.101 176.870 -0.134 0.000 0.980 401 L CA -0.367 54.302 54.840 -0.286 0.000 1.051 401 L CB 0.713 42.559 42.059 -0.355 0.000 1.710 401 L HN 0.497 nan 8.230 nan 0.000 0.469 402 M N 1.629 121.175 119.600 -0.089 0.000 2.103 402 M HA -0.150 4.330 4.480 0.001 0.000 0.255 402 M C 1.150 177.494 176.300 0.074 0.000 1.074 402 M CA 2.706 58.056 55.300 0.084 0.000 1.090 402 M CB -1.202 31.651 32.600 0.421 0.000 1.325 402 M HN 0.727 nan 8.290 nan 0.000 0.403 403 E N -0.435 119.897 120.200 0.219 0.000 2.444 403 E HA 0.080 4.431 4.350 0.001 0.000 0.191 403 E C 1.064 177.730 176.600 0.111 0.000 1.041 403 E CA 0.409 56.919 56.400 0.182 0.000 0.883 403 E CB -0.845 29.029 29.700 0.290 0.000 1.024 403 E HN 0.825 nan 8.360 nan 0.000 0.470 404 N N 2.312 121.019 118.700 0.012 0.000 2.058 404 N HA -0.174 4.566 4.740 0.001 0.000 0.191 404 N C 2.095 177.125 175.510 -0.800 0.000 1.037 404 N CA 2.570 55.440 53.050 -0.299 0.000 0.848 404 N CB -0.621 37.726 38.487 -0.234 0.000 1.021 404 N HN 0.395 nan 8.380 nan 0.000 0.422 405 K N 0.421 120.519 120.400 -0.504 0.000 2.366 405 K HA -0.157 4.164 4.320 0.001 0.000 0.202 405 K C 2.078 178.365 176.600 -0.522 0.000 1.045 405 K CA 1.955 57.928 56.287 -0.522 0.000 0.934 405 K CB -1.613 30.715 32.500 -0.287 0.000 0.746 405 K HN 0.342 nan 8.250 nan 0.000 0.470 406 T N 0.404 114.699 114.554 -0.432 0.000 2.697 406 T HA 0.048 4.399 4.350 0.001 0.000 0.244 406 T C 1.720 176.187 174.700 -0.388 0.000 1.090 406 T CA 1.429 63.356 62.100 -0.289 0.000 1.255 406 T CB -0.535 68.281 68.868 -0.087 0.000 0.931 406 T HN 0.750 nan 8.240 nan 0.000 0.406 407 F N 1.908 121.698 119.950 -0.267 0.000 2.373 407 F HA 0.058 4.586 4.527 0.001 0.000 0.300 407 F C 1.644 177.176 175.800 -0.445 0.000 1.080 407 F CA 0.392 58.219 58.000 -0.287 0.000 1.417 407 F CB -1.360 37.485 39.000 -0.258 0.000 1.070 407 F HN 0.068 nan 8.300 nan 0.000 0.546 408 L N 0.877 121.207 121.223 -1.488 0.000 1.915 408 L HA -0.231 4.110 4.340 0.001 0.000 0.225 408 L C 2.744 179.167 176.870 -0.744 0.000 1.084 408 L CA 2.098 56.019 54.840 -1.532 0.000 0.788 408 L CB -0.970 40.075 42.059 -1.690 0.000 0.892 408 L HN 0.137 nan 8.230 nan 0.000 0.434 409 E N 0.484 120.310 120.200 -0.623 0.000 2.160 409 E HA -0.239 4.112 4.350 0.001 0.000 0.195 409 E C 1.645 178.195 176.600 -0.084 0.000 0.991 409 E CA 1.330 57.597 56.400 -0.222 0.000 0.810 409 E CB -0.209 29.379 29.700 -0.186 0.000 0.742 409 E HN 0.538 nan 8.360 nan 0.000 0.466 410 K N 0.541 120.859 120.400 -0.138 0.000 2.632 410 K HA 0.088 4.409 4.320 0.001 0.000 0.196 410 K C 0.108 176.713 176.600 0.008 0.000 1.023 410 K CA 0.184 56.439 56.287 -0.054 0.000 1.098 410 K CB 0.105 32.567 32.500 -0.063 0.000 0.862 410 K HN -0.057 nan 8.250 nan 0.000 0.504 411 L N 0.387 121.648 121.223 0.064 0.000 2.540 411 L HA 0.263 4.604 4.340 0.001 0.000 0.256 411 L C -1.238 175.856 176.870 0.374 0.000 1.001 411 L CA -0.752 54.215 54.840 0.213 0.000 0.843 411 L CB 2.124 44.367 42.059 0.307 0.000 1.436 411 L HN -0.169 nan 8.230 nan 0.000 0.410 412 K N 2.597 123.179 120.400 0.303 0.000 2.591 412 K HA 0.173 4.494 4.320 0.001 0.000 0.222 412 K C -1.327 175.441 176.600 0.279 0.000 1.070 412 K CA 0.810 57.237 56.287 0.232 0.000 1.187 412 K CB -1.324 31.242 32.500 0.110 0.000 1.124 412 K HN 0.200 nan 8.250 nan 0.000 0.243 413 F N -0.974 119.109 119.950 0.220 0.000 2.520 413 F HA 0.616 5.144 4.527 0.002 0.000 0.322 413 F C 1.276 177.389 175.800 0.523 0.000 1.103 413 F CA -0.828 57.383 58.000 0.352 0.000 0.926 413 F CB 2.404 41.547 39.000 0.239 0.000 1.154 413 F HN 0.221 nan 8.300 nan 0.000 0.453 414 G N 2.152 111.303 108.800 0.584 0.000 3.410 414 G HA2 0.172 4.132 3.960 0.001 0.000 0.127 414 G HA3 0.172 4.132 3.960 0.001 0.000 0.127 414 G C 0.084 174.895 174.900 -0.148 0.000 1.332 414 G CA -0.495 44.765 45.100 0.267 0.000 1.156 414 G HN 0.444 nan 8.290 nan 0.000 0.591 415 I N 2.276 122.792 120.570 -0.090 0.000 3.087 415 I HA 0.214 4.384 4.170 0.001 0.000 0.318 415 I C 0.944 176.912 176.117 -0.249 0.000 1.209 415 I CA 1.499 62.697 61.300 -0.171 0.000 1.460 415 I CB 0.348 38.226 38.000 -0.202 0.000 1.306 415 I HN 0.384 nan 8.210 nan 0.000 0.560 416 G N 4.503 113.142 108.800 -0.268 0.000 3.703 416 G HA2 0.159 4.119 3.960 0.001 0.000 0.311 416 G HA3 0.159 4.119 3.960 0.001 0.000 0.311 416 G C 0.360 175.159 174.900 -0.168 0.000 1.430 416 G CA -0.394 44.530 45.100 -0.293 0.000 0.785 416 G HN 0.696 nan 8.290 nan 0.000 0.491 417 D N 1.238 121.576 120.400 -0.103 0.000 2.248 417 D HA -0.181 4.460 4.640 0.001 0.000 0.189 417 D C 1.627 177.885 176.300 -0.069 0.000 1.011 417 D CA 2.471 56.425 54.000 -0.078 0.000 0.868 417 D CB 0.428 41.181 40.800 -0.078 0.000 0.931 417 D HN 0.586 nan 8.370 nan 0.000 0.449 418 G N -0.667 108.089 108.800 -0.073 0.000 3.321 418 G HA2 0.355 4.316 3.960 0.001 0.000 0.169 418 G HA3 0.355 4.316 3.960 0.001 0.000 0.169 418 G C -1.295 173.571 174.900 -0.057 0.000 1.153 418 G CA -0.119 44.949 45.100 -0.055 0.000 1.007 418 G HN 0.285 nan 8.290 nan 0.000 0.668 419 N N -0.679 118.009 118.700 -0.021 0.000 2.827 419 N HA 0.289 5.030 4.740 0.001 0.000 0.248 419 N C -2.047 173.488 175.510 0.041 0.000 1.074 419 N CA -0.526 52.525 53.050 0.002 0.000 1.042 419 N CB 1.975 40.460 38.487 -0.004 0.000 1.684 419 N HN 0.636 nan 8.380 nan 0.000 0.542 420 L N 0.736 122.004 121.223 0.076 0.000 2.334 420 L HA 0.704 5.045 4.340 0.001 0.000 0.277 420 L C 0.335 177.290 176.870 0.141 0.000 1.075 420 L CA 0.245 55.147 54.840 0.102 0.000 0.804 420 L CB 1.040 43.172 42.059 0.121 0.000 1.174 420 L HN 0.866 nan 8.230 nan 0.000 0.438 421 Q N 3.121 122.996 119.800 0.126 0.000 2.377 421 Q HA 0.579 4.920 4.340 0.001 0.000 0.271 421 Q C -1.753 174.227 176.000 -0.034 0.000 1.077 421 Q CA -0.504 55.346 55.803 0.078 0.000 0.820 421 Q CB 1.432 30.182 28.738 0.020 0.000 1.347 421 Q HN 0.619 nan 8.270 nan 0.000 0.444 422 Y N 0.293 120.349 120.300 -0.406 0.000 2.420 422 Y HA 0.770 5.321 4.550 0.001 0.000 0.334 422 Y C -0.645 174.830 175.900 -0.708 0.000 1.094 422 Y CA -1.107 56.781 58.100 -0.353 0.000 1.126 422 Y CB 1.791 40.121 38.460 -0.217 0.000 1.217 422 Y HN 0.763 nan 8.280 nan 0.000 0.462 423 Y N 0.616 120.807 120.300 -0.182 0.000 2.644 423 Y HA 0.693 5.244 4.550 0.001 0.000 0.338 423 Y C -1.198 174.615 175.900 -0.146 0.000 1.119 423 Y CA -1.399 56.582 58.100 -0.198 0.000 1.060 423 Y CB 1.627 39.872 38.460 -0.357 0.000 1.294 423 Y HN 0.281 nan 8.280 nan 0.000 0.472 424 L N 1.104 122.438 121.223 0.185 0.000 2.409 424 L HA 0.317 4.658 4.340 0.001 0.000 0.272 424 L C -0.199 176.880 176.870 0.349 0.000 0.980 424 L CA -0.725 54.257 54.840 0.238 0.000 0.826 424 L CB 1.749 43.947 42.059 0.232 0.000 1.268 424 L HN 0.727 nan 8.230 nan 0.000 0.407 425 Y N 3.191 123.646 120.300 0.259 0.000 2.084 425 Y HA -0.081 4.470 4.550 0.001 0.000 0.279 425 Y C 1.212 177.246 175.900 0.224 0.000 1.119 425 Y CA 1.762 60.018 58.100 0.260 0.000 1.101 425 Y CB 0.209 38.827 38.460 0.263 0.000 0.989 425 Y HN 0.587 nan 8.280 nan 0.000 0.484 426 N N -0.913 117.911 118.700 0.206 0.000 2.328 426 N HA 0.023 4.764 4.740 0.001 0.000 0.247 426 N C -1.012 174.616 175.510 0.196 0.000 1.165 426 N CA -0.252 52.843 53.050 0.076 0.000 0.873 426 N CB 0.284 38.833 38.487 0.103 0.000 1.125 426 N HN 0.215 nan 8.380 nan 0.000 0.513 427 W N 1.915 123.248 121.300 0.055 0.000 2.819 427 W HA 0.483 5.144 4.660 0.001 0.000 0.337 427 W C -1.230 175.304 176.519 0.025 0.000 1.077 427 W CA -0.486 56.883 57.345 0.040 0.000 1.226 427 W CB 1.166 30.665 29.460 0.065 0.000 1.419 427 W HN -0.281 nan 8.180 nan 0.000 0.502 428 K N 3.782 124.033 120.400 -0.248 0.000 2.274 428 K HA 0.846 5.167 4.320 0.001 0.000 0.262 428 K C -0.750 175.835 176.600 -0.025 0.000 0.961 428 K CA 0.071 56.304 56.287 -0.089 0.000 0.833 428 K CB 0.508 32.901 32.500 -0.179 0.000 1.102 428 K HN 0.884 nan 8.250 nan 0.000 0.436 429 C N -0.318 119.080 119.300 0.163 0.000 3.275 429 C HA 0.737 5.198 4.460 0.001 0.000 0.345 429 C C -2.654 172.441 174.990 0.175 0.000 1.257 429 C CA -1.642 57.500 59.018 0.206 0.000 1.203 429 C CB -0.065 27.953 27.740 0.464 0.000 1.492 429 C HN 0.823 nan 8.230 nan 0.000 0.484 430 P HA 0.402 nan 4.420 nan 0.000 0.271 430 P C 0.073 177.427 177.300 0.091 0.000 1.238 430 P CA 0.102 63.274 63.100 0.121 0.000 0.794 430 P CB 0.459 32.243 31.700 0.141 0.000 0.959 431 S N -1.159 114.560 115.700 0.031 0.000 2.747 431 S HA 0.909 5.379 4.470 0.001 0.000 0.300 431 S C -0.137 174.412 174.600 -0.085 0.000 1.121 431 S CA -0.563 57.624 58.200 -0.021 0.000 0.995 431 S CB 1.240 64.420 63.200 -0.032 0.000 1.113 431 S HN 0.637 nan 8.310 nan 0.000 0.547 432 M N -0.068 119.450 119.600 -0.137 0.000 2.813 432 M HA 0.862 5.343 4.480 0.001 0.000 0.270 432 M C 0.177 176.377 176.300 -0.165 0.000 1.267 432 M CA -0.564 54.608 55.300 -0.213 0.000 0.822 432 M CB 0.524 32.875 32.600 -0.414 0.000 1.671 432 M HN 1.389 nan 8.290 nan 0.000 0.468 448 E N 0.899 121.046 120.200 -0.088 0.000 2.273 448 E HA -0.232 4.119 4.350 0.001 0.000 0.198 448 E C 1.610 178.245 176.600 0.058 0.000 1.002 448 E CA 2.191 58.578 56.400 -0.023 0.000 0.828 448 E CB -0.743 28.953 29.700 -0.006 0.000 0.747 448 E HN 0.673 nan 8.360 nan 0.000 0.491 449 K N -1.014 119.382 120.400 -0.007 0.000 2.335 449 K HA 0.235 4.556 4.320 0.001 0.000 0.195 449 K C 0.654 177.262 176.600 0.014 0.000 1.058 449 K CA 0.131 56.491 56.287 0.121 0.000 0.988 449 K CB 0.605 33.055 32.500 -0.084 0.000 0.880 449 K HN 0.245 nan 8.250 nan 0.000 0.513 450 V N 1.573 121.363 119.914 -0.207 0.000 2.493 450 V HA 0.082 4.202 4.120 0.001 0.000 0.292 450 V C 1.368 177.158 176.094 -0.506 0.000 1.016 450 V CA 0.767 62.854 62.300 -0.354 0.000 1.097 450 V CB 0.726 32.212 31.823 -0.562 0.000 0.947 450 V HN 0.495 nan 8.190 nan 0.000 0.479 451 G N 4.663 113.220 108.800 -0.405 0.000 2.727 451 G HA2 0.178 4.139 3.960 0.001 0.000 0.203 451 G HA3 0.178 4.139 3.960 0.001 0.000 0.203 451 G C 0.576 175.305 174.900 -0.285 0.000 1.117 451 G CA -0.374 44.415 45.100 -0.518 0.000 0.817 451 G HN 0.589 nan 8.290 nan 0.000 0.553 452 I N 2.690 123.205 120.570 -0.092 0.000 2.769 452 I HA -0.021 4.150 4.170 0.001 0.000 0.285 452 I C 0.070 176.224 176.117 0.062 0.000 1.173 452 I CA 0.092 61.425 61.300 0.055 0.000 1.389 452 I CB 1.081 39.169 38.000 0.147 0.000 1.404 452 I HN -0.166 nan 8.210 nan 0.000 0.544 453 V N 8.447 128.338 119.914 -0.038 0.000 2.525 453 V HA 0.071 4.191 4.120 0.001 0.000 0.326 453 V C 0.746 176.958 176.094 0.196 0.000 1.477 453 V CA -0.277 62.022 62.300 -0.001 0.000 1.579 453 V CB 0.097 31.699 31.823 -0.368 0.000 1.489 453 V HN 0.591 nan 8.190 nan 0.000 0.541 454 L N 2.713 124.037 121.223 0.168 0.000 2.530 454 L HA 0.136 4.477 4.340 0.001 0.000 0.247 454 L C 0.709 177.608 176.870 0.047 0.000 1.416 454 L CA 0.314 55.184 54.840 0.050 0.000 1.202 454 L CB -0.791 41.260 42.059 -0.014 0.000 1.415 454 L HN 0.676 nan 8.230 nan 0.000 0.443 455 Q N 0.000 119.877 119.800 0.128 0.000 2.315 455 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 455 Q CA 0.000 55.874 55.803 0.119 0.000 1.022 455 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 455 Q HN 0.000 nan 8.270 nan 0.000 0.481