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 2ism_1_B DATA FIRST_RESID 20 DATA SEQUENCE GLRVEEVVGG LEVPWALAFL PDGGMLIAER PGRIRLFREG RLSTYAELSV DATA SEQUENCE YHRGESGLLG LALHPRFPQE PYVYAYRTVA EGGLRNQVVR LRHLGERGVL DATA SEQUENCE DRVVLDGIPA RPHGLHSGGR IAFGPDGMLY VTTGEVYERE LAQDLASLGG DATA SEQUENCE KILRLTPEGE PAPGNPFLGR RGARPEVYSL GHRNPQGLAW HPKTGELFSS DATA SEQUENCE EHGPSGEQGY GHDEVNLIVP GGNYGWPRVV GRGNDPRYRD PLYFWPQGFP DATA SEQUENCE PGNLAFFRGD LYVAGLRGQA LLRLVLEGER GRWRVLRVET ALSGFGRLRE DATA SEQUENCE VQVGPDGALY VTTSNRDGRG QVRPGDDRVL RLL 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 20 G C 0.000 174.926 174.900 0.043 0.000 0.946 20 G CA 0.000 45.123 45.100 0.038 0.000 0.502 21 L N 2.563 123.817 121.223 0.052 0.000 2.312 21 L HA 0.610 4.949 4.340 -0.001 0.000 0.281 21 L C 0.303 177.175 176.870 0.004 0.000 1.070 21 L CA -1.046 53.816 54.840 0.036 0.000 0.805 21 L CB 1.295 43.377 42.059 0.039 0.000 1.174 21 L HN 0.273 nan 8.230 nan 0.000 0.434 22 R N 2.336 122.827 120.500 -0.015 0.000 2.346 22 R HA 0.522 4.862 4.340 -0.001 0.000 0.311 22 R C -0.766 175.492 176.300 -0.069 0.000 0.983 22 R CA -0.699 55.388 56.100 -0.022 0.000 0.880 22 R CB 1.861 32.154 30.300 -0.012 0.000 1.100 22 R HN 0.286 nan 8.270 nan 0.000 0.453 23 V N 3.005 122.880 119.914 -0.065 0.000 2.612 23 V HA 0.366 4.485 4.120 -0.001 0.000 0.301 23 V C 0.244 176.290 176.094 -0.079 0.000 1.046 23 V CA -0.573 61.644 62.300 -0.138 0.000 0.946 23 V CB 1.717 33.395 31.823 -0.241 0.000 1.003 23 V HN 0.803 nan 8.190 nan 0.000 0.459 24 E N 2.250 122.379 120.200 -0.119 0.000 2.304 24 E HA 0.446 4.796 4.350 -0.001 0.000 0.277 24 E C -0.939 175.611 176.600 -0.082 0.000 0.898 24 E CA -0.795 55.566 56.400 -0.065 0.000 0.764 24 E CB 2.022 31.690 29.700 -0.053 0.000 1.216 24 E HN 0.678 nan 8.360 nan 0.000 0.419 25 E N 2.852 123.031 120.200 -0.035 0.000 2.290 25 E HA 0.097 4.447 4.350 -0.001 0.000 0.277 25 E C -0.045 176.528 176.600 -0.044 0.000 1.035 25 E CA -0.296 56.078 56.400 -0.043 0.000 0.873 25 E CB 1.260 30.957 29.700 -0.005 0.000 1.029 25 E HN 0.510 nan 8.360 nan 0.000 0.419 26 V N 4.693 124.559 119.914 -0.080 0.000 2.426 26 V HA 0.075 4.194 4.120 -0.001 0.000 0.242 26 V C 0.528 176.435 176.094 -0.312 0.000 1.036 26 V CA 0.583 62.828 62.300 -0.091 0.000 1.044 26 V CB 0.760 32.563 31.823 -0.032 0.000 0.688 26 V HN 0.566 nan 8.190 nan 0.000 0.462 27 V N -1.596 118.102 119.914 -0.360 0.000 3.177 27 V HA 0.784 4.904 4.120 -0.001 0.000 0.287 27 V C -0.536 175.423 176.094 -0.224 0.000 1.465 27 V CA 0.252 62.294 62.300 -0.429 0.000 1.020 27 V CB 1.804 33.037 31.823 -0.984 0.000 1.152 27 V HN 0.353 nan 8.190 nan 0.000 0.448 28 G N 1.604 110.324 108.800 -0.134 0.000 3.086 28 G HA2 0.675 4.634 3.960 -0.001 0.000 0.282 28 G HA3 0.675 4.634 3.960 -0.001 0.000 0.282 28 G C 0.712 175.585 174.900 -0.046 0.000 1.343 28 G CA -0.345 44.711 45.100 -0.073 0.000 0.895 28 G HN 2.200 nan 8.290 nan 0.000 0.557 29 G N -1.555 107.231 108.800 -0.025 0.000 2.148 29 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.254 29 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.254 29 G C 0.334 175.226 174.900 -0.013 0.000 0.981 29 G CA 0.628 45.720 45.100 -0.012 0.000 0.670 29 G HN 0.662 nan 8.290 nan 0.000 0.528 30 L N -0.046 121.164 121.223 -0.022 0.000 2.418 30 L HA 0.554 4.893 4.340 -0.001 0.000 0.265 30 L C 0.822 177.686 176.870 -0.009 0.000 1.143 30 L CA -0.492 54.339 54.840 -0.016 0.000 0.809 30 L CB 1.123 43.166 42.059 -0.027 0.000 1.124 30 L HN 0.198 nan 8.230 nan 0.000 0.456 31 E N 1.711 121.909 120.200 -0.003 0.000 2.070 31 E HA 0.307 4.656 4.350 -0.001 0.000 0.261 31 E C -0.919 175.692 176.600 0.019 0.000 0.926 31 E CA -0.468 55.930 56.400 -0.002 0.000 0.760 31 E CB 0.639 30.327 29.700 -0.020 0.000 1.133 31 E HN 0.452 nan 8.360 nan 0.000 0.420 32 V N 4.335 124.266 119.914 0.028 0.000 6.104 32 V HA -0.166 3.954 4.120 -0.001 0.000 0.260 32 V C -2.218 173.936 176.094 0.100 0.000 0.610 32 V CA 0.449 62.789 62.300 0.066 0.000 0.645 32 V CB -1.460 30.431 31.823 0.114 0.000 0.494 32 V HN 0.745 nan 8.190 nan 0.000 0.545 33 P HA 0.032 nan 4.420 nan 0.000 0.268 33 P C 0.584 177.928 177.300 0.074 0.000 1.282 33 P CA 0.149 63.280 63.100 0.050 0.000 0.880 33 P CB 0.600 32.293 31.700 -0.013 0.000 0.971 34 W N 4.543 125.821 121.300 -0.036 0.000 2.453 34 W HA 0.208 4.867 4.660 -0.001 0.000 0.289 34 W C 0.593 177.086 176.519 -0.044 0.000 1.215 34 W CA 1.169 58.494 57.345 -0.033 0.000 1.297 34 W CB 0.543 29.993 29.460 -0.016 0.000 1.113 34 W HN 0.344 nan 8.180 nan 0.000 0.551 35 A N -0.474 122.478 122.820 0.221 0.000 2.606 35 A HA 0.658 4.978 4.320 -0.001 0.000 0.293 35 A C -1.752 175.820 177.584 -0.020 0.000 1.082 35 A CA -0.698 51.404 52.037 0.109 0.000 0.685 35 A CB 0.865 19.994 19.000 0.215 0.000 1.284 35 A HN -0.032 nan 8.150 nan 0.000 0.408 36 L N 0.426 121.582 121.223 -0.113 0.000 2.354 36 L HA 0.871 5.210 4.340 -0.001 0.000 0.269 36 L C 0.096 176.736 176.870 -0.383 0.000 1.005 36 L CA -0.795 53.855 54.840 -0.316 0.000 0.819 36 L CB 2.234 44.011 42.059 -0.469 0.000 1.311 36 L HN 0.947 nan 8.230 nan 0.000 0.423 37 A N 1.945 124.443 122.820 -0.536 0.000 2.381 37 A HA 0.769 5.088 4.320 -0.001 0.000 0.299 37 A C -1.429 175.801 177.584 -0.589 0.000 1.049 37 A CA -0.345 51.437 52.037 -0.425 0.000 0.715 37 A CB 0.814 19.647 19.000 -0.279 0.000 1.222 37 A HN 0.460 nan 8.150 nan 0.000 0.428 38 F N 2.565 122.415 119.950 -0.168 0.000 2.385 38 F HA 0.448 4.975 4.527 -0.001 0.000 0.360 38 F C 0.342 176.061 175.800 -0.135 0.000 1.122 38 F CA -0.373 57.530 58.000 -0.160 0.000 1.090 38 F CB 1.215 40.119 39.000 -0.161 0.000 1.150 38 F HN 0.384 nan 8.300 nan 0.000 0.472 39 L N 6.120 127.351 121.223 0.012 0.000 2.397 39 L HA 0.185 4.525 4.340 -0.001 0.000 0.271 39 L C -0.955 175.980 176.870 0.109 0.000 1.148 39 L CA -1.562 53.295 54.840 0.028 0.000 0.825 39 L CB 0.762 42.841 42.059 0.033 0.000 1.117 39 L HN 0.407 nan 8.230 nan 0.000 0.456 40 P HA -0.206 nan 4.420 nan 0.000 0.217 40 P C 0.491 177.843 177.300 0.086 0.000 1.148 40 P CA 1.378 64.548 63.100 0.116 0.000 0.828 40 P CB 0.014 31.793 31.700 0.131 0.000 0.783 41 D N -1.820 118.637 120.400 0.094 0.000 2.336 41 D HA 0.056 4.695 4.640 -0.001 0.000 0.229 41 D C 1.434 177.771 176.300 0.062 0.000 1.061 41 D CA 0.795 54.838 54.000 0.071 0.000 0.875 41 D CB -0.253 40.593 40.800 0.077 0.000 0.904 41 D HN 0.301 nan 8.370 nan 0.000 0.525 42 G N 0.218 109.061 108.800 0.072 0.000 2.284 42 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.216 42 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.216 42 G C 0.757 175.703 174.900 0.076 0.000 1.009 42 G CA -0.063 45.080 45.100 0.072 0.000 0.625 42 G HN 0.727 nan 8.290 nan 0.000 0.501 43 G N -0.250 108.585 108.800 0.057 0.000 2.716 43 G HA2 0.471 4.430 3.960 -0.001 0.000 0.251 43 G HA3 0.471 4.430 3.960 -0.001 0.000 0.251 43 G C -0.053 174.861 174.900 0.022 0.000 1.224 43 G CA 0.683 45.805 45.100 0.035 0.000 0.891 43 G HN 1.005 nan 8.290 nan 0.000 0.561 44 M N 0.290 119.887 119.600 -0.004 0.000 2.271 44 M HA 0.445 4.924 4.480 -0.001 0.000 0.285 44 M C -1.357 174.855 176.300 -0.146 0.000 1.059 44 M CA -0.594 54.634 55.300 -0.121 0.000 0.940 44 M CB 1.623 34.178 32.600 -0.075 0.000 1.636 44 M HN 0.314 nan 8.290 nan 0.000 0.460 45 L N 5.917 126.978 121.223 -0.271 0.000 2.307 45 L HA 0.595 4.934 4.340 -0.001 0.000 0.282 45 L C -0.892 175.856 176.870 -0.203 0.000 1.051 45 L CA -0.598 54.094 54.840 -0.247 0.000 0.804 45 L CB 1.470 43.315 42.059 -0.357 0.000 1.197 45 L HN 0.674 nan 8.230 nan 0.000 0.431 46 I N 2.672 123.179 120.570 -0.105 0.000 2.447 46 I HA 0.425 4.594 4.170 -0.001 0.000 0.287 46 I C -0.031 176.082 176.117 -0.006 0.000 1.023 46 I CA -0.504 60.754 61.300 -0.070 0.000 1.083 46 I CB 1.995 39.965 38.000 -0.051 0.000 1.245 46 I HN 0.600 nan 8.210 nan 0.000 0.434 47 A N 5.933 128.767 122.820 0.023 0.000 2.269 47 A HA 0.472 4.791 4.320 -0.001 0.000 0.302 47 A C -0.173 177.468 177.584 0.095 0.000 1.266 47 A CA -0.348 51.731 52.037 0.069 0.000 0.894 47 A CB 0.168 19.227 19.000 0.097 0.000 1.147 47 A HN 0.738 nan 8.150 nan 0.000 0.537 48 E N 1.635 121.877 120.200 0.070 0.000 2.174 48 E HA 0.204 4.553 4.350 -0.001 0.000 0.282 48 E C 0.779 177.412 176.600 0.055 0.000 0.992 48 E CA -0.586 55.853 56.400 0.065 0.000 0.803 48 E CB 1.542 31.261 29.700 0.032 0.000 1.090 48 E HN 0.738 nan 8.360 nan 0.000 0.396 49 R N 3.477 124.024 120.500 0.079 0.000 2.154 49 R HA -0.143 4.197 4.340 -0.001 0.000 0.248 49 R C -0.877 175.421 176.300 -0.004 0.000 1.155 49 R CA 1.529 57.650 56.100 0.035 0.000 0.979 49 R CB -0.567 29.790 30.300 0.095 0.000 0.869 49 R HN 0.353 nan 8.270 nan 0.000 0.452 50 P HA 0.039 nan 4.420 nan 0.000 0.231 50 P C 0.075 177.337 177.300 -0.064 0.000 1.158 50 P CA 1.706 64.687 63.100 -0.199 0.000 0.763 50 P CB 0.308 31.856 31.700 -0.253 0.000 0.805 51 G N -1.613 107.192 108.800 0.007 0.000 2.159 51 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.170 51 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.170 51 G C -0.016 174.910 174.900 0.044 0.000 1.007 51 G CA -0.729 44.398 45.100 0.046 0.000 0.672 51 G HN 0.268 nan 8.290 nan 0.000 0.507 52 R N -0.231 120.291 120.500 0.037 0.000 2.514 52 R HA 0.703 5.042 4.340 -0.001 0.000 0.301 52 R C -0.269 176.075 176.300 0.073 0.000 0.962 52 R CA -0.789 55.343 56.100 0.053 0.000 0.882 52 R CB 1.714 32.038 30.300 0.040 0.000 1.143 52 R HN 0.206 nan 8.270 nan 0.000 0.452 53 I N 4.116 124.752 120.570 0.109 0.000 2.328 53 I HA 0.321 4.490 4.170 -0.001 0.000 0.287 53 I C 0.132 176.339 176.117 0.150 0.000 1.012 53 I CA -0.793 60.585 61.300 0.130 0.000 1.195 53 I CB 0.810 38.938 38.000 0.213 0.000 1.350 53 I HN 0.296 nan 8.210 nan 0.000 0.464 54 R N 5.049 125.606 120.500 0.095 0.000 2.536 54 R HA 0.597 4.936 4.340 -0.001 0.000 0.279 54 R C -0.839 175.518 176.300 0.096 0.000 1.001 54 R CA -1.054 55.110 56.100 0.106 0.000 1.027 54 R CB 1.757 32.105 30.300 0.080 0.000 1.096 54 R HN 0.402 nan 8.270 nan 0.000 0.502 55 L N 2.105 123.410 121.223 0.137 0.000 2.325 55 L HA 0.466 4.805 4.340 -0.001 0.000 0.281 55 L C -1.431 175.540 176.870 0.167 0.000 1.004 55 L CA -0.555 54.355 54.840 0.116 0.000 0.823 55 L CB 1.067 43.221 42.059 0.159 0.000 1.236 55 L HN 0.443 nan 8.230 nan 0.000 0.415 56 F N 6.013 125.958 119.950 -0.008 0.000 2.426 56 F HA 0.713 5.240 4.527 -0.001 0.000 0.348 56 F C -0.445 175.365 175.800 0.016 0.000 1.124 56 F CA -0.313 57.691 58.000 0.007 0.000 1.008 56 F CB 0.624 39.622 39.000 -0.003 0.000 1.139 56 F HN 0.627 nan 8.300 nan 0.000 0.452 57 R N 4.837 125.027 120.500 -0.516 0.000 2.535 57 R HA 0.220 4.560 4.340 -0.001 0.000 0.274 57 R C -0.819 175.226 176.300 -0.425 0.000 1.090 57 R CA -0.432 55.451 56.100 -0.360 0.000 0.930 57 R CB 1.308 31.532 30.300 -0.125 0.000 1.223 57 R HN 0.836 nan 8.270 nan 0.000 0.441 58 E N 2.147 122.146 120.200 -0.335 0.000 2.297 58 E HA -0.252 4.098 4.350 -0.001 0.000 0.228 58 E C 0.488 176.917 176.600 -0.286 0.000 1.213 58 E CA 0.956 57.219 56.400 -0.229 0.000 0.712 58 E CB -1.128 28.496 29.700 -0.126 0.000 1.202 58 E HN 1.115 nan 8.360 nan 0.000 0.376 59 G N 0.257 108.756 108.800 -0.501 0.000 2.166 59 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.260 59 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.260 59 G C 0.210 174.983 174.900 -0.211 0.000 0.986 59 G CA 0.819 45.739 45.100 -0.300 0.000 0.683 59 G HN 0.413 nan 8.290 nan 0.000 0.527 60 R N -0.595 119.676 120.500 -0.381 0.000 2.599 60 R HA 0.742 5.082 4.340 -0.001 0.000 0.295 60 R C -0.384 175.914 176.300 -0.003 0.000 0.963 60 R CA -0.940 55.102 56.100 -0.097 0.000 0.883 60 R CB 0.835 31.094 30.300 -0.067 0.000 1.171 60 R HN 0.127 nan 8.270 nan 0.000 0.450 61 L N 3.815 125.147 121.223 0.181 0.000 2.282 61 L HA 0.490 4.830 4.340 -0.001 0.000 0.288 61 L C -0.460 176.486 176.870 0.127 0.000 1.033 61 L CA -0.270 54.711 54.840 0.235 0.000 0.807 61 L CB 1.684 43.888 42.059 0.241 0.000 1.209 61 L HN 0.912 nan 8.230 nan 0.000 0.423 62 S N 0.986 116.758 115.700 0.119 0.000 2.697 62 S HA 0.554 5.023 4.470 -0.001 0.000 0.289 62 S C -0.546 174.120 174.600 0.110 0.000 1.149 62 S CA -0.740 57.516 58.200 0.094 0.000 0.850 62 S CB 2.022 65.269 63.200 0.079 0.000 1.151 62 S HN 0.401 nan 8.310 nan 0.000 0.491 63 T N 2.230 116.839 114.554 0.093 0.000 2.738 63 T HA 0.295 4.644 4.350 -0.001 0.000 0.298 63 T C -0.013 174.764 174.700 0.129 0.000 0.962 63 T CA -0.216 61.946 62.100 0.103 0.000 0.972 63 T CB 0.327 69.233 68.868 0.062 0.000 0.928 63 T HN 0.628 nan 8.240 nan 0.000 0.474 64 Y N 3.621 123.948 120.300 0.044 0.000 2.243 64 Y HA 0.410 4.959 4.550 -0.001 0.000 0.293 64 Y C 0.742 176.669 175.900 0.046 0.000 1.124 64 Y CA 0.869 59.000 58.100 0.052 0.000 1.159 64 Y CB 0.239 38.739 38.460 0.067 0.000 1.008 64 Y HN 0.736 nan 8.280 nan 0.000 0.527 65 A N -0.226 122.656 122.820 0.102 0.000 2.605 65 A HA 0.491 4.811 4.320 -0.001 0.000 0.294 65 A C -1.541 176.080 177.584 0.062 0.000 1.062 65 A CA -0.746 51.300 52.037 0.015 0.000 0.682 65 A CB 0.967 19.982 19.000 0.024 0.000 1.278 65 A HN 0.201 nan 8.150 nan 0.000 0.410 66 E N 0.941 121.160 120.200 0.032 0.000 2.199 66 E HA 0.681 5.031 4.350 -0.001 0.000 0.265 66 E C -1.689 174.934 176.600 0.038 0.000 0.882 66 E CA -0.432 55.992 56.400 0.039 0.000 0.759 66 E CB 1.225 30.942 29.700 0.028 0.000 1.148 66 E HN 0.592 nan 8.360 nan 0.000 0.412 67 L N 2.557 123.809 121.223 0.049 0.000 2.362 67 L HA 0.407 4.747 4.340 -0.001 0.000 0.271 67 L C 0.030 176.933 176.870 0.055 0.000 1.002 67 L CA -1.013 53.854 54.840 0.046 0.000 0.818 67 L CB 2.058 44.147 42.059 0.050 0.000 1.298 67 L HN 0.436 nan 8.230 nan 0.000 0.420 68 S N 2.477 118.205 115.700 0.047 0.000 2.510 68 S HA 0.515 4.984 4.470 -0.001 0.000 0.279 68 S C -0.410 174.229 174.600 0.066 0.000 1.284 68 S CA -0.554 57.681 58.200 0.057 0.000 1.059 68 S CB 0.291 63.514 63.200 0.038 0.000 0.901 68 S HN 0.465 nan 8.310 nan 0.000 0.491 69 V N 3.481 123.455 119.914 0.101 0.000 3.159 69 V HA 0.610 4.730 4.120 -0.001 0.000 0.308 69 V C -1.409 174.749 176.094 0.106 0.000 1.190 69 V CA -1.220 61.146 62.300 0.110 0.000 1.037 69 V CB 1.445 33.341 31.823 0.122 0.000 1.060 69 V HN 0.791 nan 8.190 nan 0.000 0.437 70 Y N 3.694 123.965 120.300 -0.047 0.000 2.594 70 Y HA 0.614 5.163 4.550 -0.001 0.000 0.342 70 Y C 0.392 176.245 175.900 -0.077 0.000 1.010 70 Y CA -0.714 57.312 58.100 -0.124 0.000 1.270 70 Y CB -0.088 38.323 38.460 -0.082 0.000 1.125 70 Y HN 0.948 nan 8.280 nan 0.000 0.513 71 H N 3.832 122.764 119.070 -0.231 0.000 2.702 71 H HA 0.600 5.155 4.556 -0.001 0.000 0.252 71 H C -0.677 174.466 175.328 -0.308 0.000 1.493 71 H CA -0.687 55.239 56.048 -0.203 0.000 1.273 71 H CB 0.001 29.706 29.762 -0.095 0.000 1.537 71 H HN 0.466 nan 8.280 nan 0.000 0.547 72 R N 1.543 121.831 120.500 -0.353 0.000 2.795 72 R HA 0.509 4.849 4.340 -0.001 0.000 0.275 72 R C 0.398 176.660 176.300 -0.063 0.000 0.981 72 R CA -0.568 55.369 56.100 -0.271 0.000 0.917 72 R CB 2.240 32.233 30.300 -0.511 0.000 1.202 72 R HN 0.780 nan 8.270 nan 0.000 0.469 73 G N 1.729 110.530 108.800 0.002 0.000 2.622 73 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.307 73 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.307 73 G C 0.224 175.172 174.900 0.080 0.000 1.226 73 G CA 0.598 45.735 45.100 0.062 0.000 0.997 73 G HN 0.712 nan 8.290 nan 0.000 0.551 74 E N 0.682 120.953 120.200 0.117 0.000 2.465 74 E HA 0.399 4.749 4.350 -0.001 0.000 0.195 74 E C 0.585 177.258 176.600 0.120 0.000 1.028 74 E CA 0.288 56.768 56.400 0.135 0.000 0.899 74 E CB 0.591 30.379 29.700 0.147 0.000 1.032 74 E HN 0.281 nan 8.360 nan 0.000 0.468 75 S N -0.017 115.745 115.700 0.104 0.000 2.713 75 S HA 0.775 5.245 4.470 -0.001 0.000 0.283 75 S C 0.514 175.145 174.600 0.052 0.000 1.161 75 S CA -0.106 58.146 58.200 0.088 0.000 0.999 75 S CB 1.643 64.954 63.200 0.184 0.000 1.039 75 S HN 0.409 nan 8.310 nan 0.000 0.548 76 G N -0.165 108.660 108.800 0.043 0.000 2.233 76 G HA2 0.062 4.021 3.960 -0.001 0.000 0.162 76 G HA3 0.062 4.021 3.960 -0.001 0.000 0.162 76 G C -1.759 173.130 174.900 -0.019 0.000 1.327 76 G CA -0.689 44.442 45.100 0.051 0.000 1.187 76 G HN 0.741 nan 8.290 nan 0.000 0.479 77 L N 2.618 123.815 121.223 -0.044 0.000 2.328 77 L HA 0.656 4.995 4.340 -0.001 0.000 0.280 77 L C 1.059 177.796 176.870 -0.223 0.000 1.111 77 L CA -0.097 54.703 54.840 -0.067 0.000 0.909 77 L CB -0.186 41.872 42.059 -0.001 0.000 1.277 77 L HN 0.542 nan 8.230 nan 0.000 0.433 78 L N 3.071 124.052 121.223 -0.403 0.000 2.116 78 L HA 0.387 4.726 4.340 -0.001 0.000 0.200 78 L C 1.343 177.947 176.870 -0.444 0.000 1.084 78 L CA 0.591 54.855 54.840 -0.961 0.000 0.766 78 L CB -0.761 40.383 42.059 -1.525 0.000 0.930 78 L HN 0.668 nan 8.230 nan 0.000 0.453 79 G N -0.116 108.579 108.800 -0.175 0.000 2.434 79 G HA2 0.569 4.528 3.960 -0.001 0.000 0.330 79 G HA3 0.569 4.528 3.960 -0.001 0.000 0.330 79 G C -1.662 173.331 174.900 0.156 0.000 1.155 79 G CA -0.167 45.017 45.100 0.138 0.000 0.917 79 G HN -0.027 nan 8.290 nan 0.000 0.493 80 L N 0.349 121.671 121.223 0.165 0.000 2.513 80 L HA 0.812 5.151 4.340 -0.001 0.000 0.261 80 L C -0.577 176.376 176.870 0.139 0.000 0.945 80 L CA -0.322 54.601 54.840 0.139 0.000 0.848 80 L CB 2.084 44.191 42.059 0.080 0.000 1.334 80 L HN 1.086 nan 8.230 nan 0.000 0.407 81 A N 4.658 127.598 122.820 0.199 0.000 2.540 81 A HA 0.693 5.012 4.320 -0.001 0.000 0.297 81 A C -1.747 176.035 177.584 0.330 0.000 1.056 81 A CA -0.571 51.612 52.037 0.244 0.000 0.700 81 A CB 1.060 20.224 19.000 0.275 0.000 1.280 81 A HN 0.654 nan 8.150 nan 0.000 0.398 82 L N 3.057 124.366 121.223 0.142 0.000 2.395 82 L HA 0.300 4.639 4.340 -0.001 0.000 0.269 82 L C 0.983 177.911 176.870 0.097 0.000 1.133 82 L CA -0.842 53.998 54.840 -0.001 0.000 0.812 82 L CB 0.579 42.398 42.059 -0.399 0.000 1.125 82 L HN 0.839 nan 8.230 nan 0.000 0.452 83 H N 3.623 122.774 119.070 0.134 0.000 2.972 83 H HA 0.011 4.566 4.556 -0.001 0.000 0.343 83 H C -1.882 173.266 175.328 -0.299 0.000 1.054 83 H CA -1.172 54.800 56.048 -0.128 0.000 1.412 83 H CB 1.498 31.459 29.762 0.333 0.000 1.385 83 H HN 0.331 nan 8.280 nan 0.000 0.600 84 P HA -0.110 nan 4.420 nan 0.000 0.217 84 P C 0.512 177.859 177.300 0.077 0.000 1.148 84 P CA 1.686 64.615 63.100 -0.286 0.000 0.828 84 P CB 0.202 31.651 31.700 -0.419 0.000 0.783 85 R N -1.926 118.798 120.500 0.374 0.000 2.609 85 R HA 0.206 4.545 4.340 -0.001 0.000 0.326 85 R C 0.054 176.429 176.300 0.125 0.000 1.090 85 R CA -0.592 55.622 56.100 0.191 0.000 1.072 85 R CB -0.547 29.828 30.300 0.124 0.000 1.330 85 R HN 0.194 nan 8.270 nan 0.000 0.572 86 F N 3.483 123.458 119.950 0.043 0.000 2.529 86 F HA 0.102 4.629 4.527 -0.001 0.000 0.365 86 F C -1.127 174.647 175.800 -0.043 0.000 1.102 86 F CA -1.713 56.274 58.000 -0.021 0.000 1.271 86 F CB 0.926 39.923 39.000 -0.005 0.000 1.120 86 F HN -0.006 nan 8.300 nan 0.000 0.579 87 P HA -0.044 nan 4.420 nan 0.000 0.261 87 P C 0.807 177.813 177.300 -0.490 0.000 1.268 87 P CA 0.337 62.801 63.100 -1.060 0.000 0.833 87 P CB 0.131 31.194 31.700 -1.062 0.000 1.231 88 Q N 1.314 120.949 119.800 -0.277 0.000 2.112 88 Q HA -0.147 4.192 4.340 -0.001 0.000 0.206 88 Q C 0.408 176.273 176.000 -0.226 0.000 0.987 88 Q CA 1.392 57.080 55.803 -0.192 0.000 0.858 88 Q CB -0.256 28.415 28.738 -0.112 0.000 0.905 88 Q HN 0.111 nan 8.270 nan 0.000 0.420 89 E N 2.340 122.376 120.200 -0.272 0.000 2.103 89 E HA 0.222 4.572 4.350 -0.001 0.000 0.254 89 E C -2.421 173.958 176.600 -0.369 0.000 0.940 89 E CA -2.135 54.063 56.400 -0.337 0.000 0.771 89 E CB 1.426 30.703 29.700 -0.705 0.000 1.153 89 E HN 0.358 nan 8.360 nan 0.000 0.428 90 P HA 0.096 nan 4.420 nan 0.000 0.268 90 P C -1.220 175.715 177.300 -0.608 0.000 1.485 90 P CA 0.027 62.843 63.100 -0.473 0.000 1.102 90 P CB -0.369 31.090 31.700 -0.402 0.000 1.501 91 Y N 0.799 121.341 120.300 0.403 0.000 2.442 91 Y HA 0.292 4.841 4.550 -0.001 0.000 0.330 91 Y C -0.267 175.843 175.900 0.351 0.000 1.100 91 Y CA -1.046 57.232 58.100 0.296 0.000 1.034 91 Y CB 1.944 40.507 38.460 0.171 0.000 1.285 91 Y HN -0.036 nan 8.280 nan 0.000 0.440 92 V N 4.035 124.158 119.914 0.348 0.000 2.409 92 V HA 0.421 4.540 4.120 -0.001 0.000 0.291 92 V C -0.963 175.237 176.094 0.177 0.000 1.020 92 V CA -1.155 61.292 62.300 0.245 0.000 0.848 92 V CB 1.098 33.040 31.823 0.198 0.000 0.990 92 V HN 0.644 nan 8.190 nan 0.000 0.430 93 Y N 2.621 123.064 120.300 0.239 0.000 2.352 93 Y HA 0.751 5.300 4.550 -0.001 0.000 0.326 93 Y C 0.501 176.493 175.900 0.153 0.000 1.166 93 Y CA -0.353 57.877 58.100 0.217 0.000 1.182 93 Y CB 1.871 40.493 38.460 0.270 0.000 1.216 93 Y HN 0.734 nan 8.280 nan 0.000 0.474 94 A N 2.617 125.582 122.820 0.243 0.000 2.520 94 A HA 0.528 4.848 4.320 -0.001 0.000 0.298 94 A C -2.354 175.329 177.584 0.165 0.000 1.051 94 A CA -0.661 51.484 52.037 0.180 0.000 0.690 94 A CB 0.841 19.916 19.000 0.126 0.000 1.281 94 A HN 0.749 nan 8.150 nan 0.000 0.402 95 Y N 2.420 122.726 120.300 0.010 0.000 2.328 95 Y HA 0.662 5.212 4.550 -0.001 0.000 0.337 95 Y C 0.412 176.259 175.900 -0.089 0.000 1.008 95 Y CA -0.287 57.790 58.100 -0.037 0.000 1.129 95 Y CB 0.876 39.291 38.460 -0.075 0.000 1.185 95 Y HN 0.853 nan 8.280 nan 0.000 0.476 96 R N 2.308 122.748 120.500 -0.099 0.000 2.740 96 R HA 0.604 4.943 4.340 -0.001 0.000 0.273 96 R C -1.687 174.564 176.300 -0.081 0.000 0.998 96 R CA -0.969 55.116 56.100 -0.025 0.000 0.900 96 R CB 1.430 31.723 30.300 -0.012 0.000 1.223 96 R HN 0.479 nan 8.270 nan 0.000 0.466 97 T N 1.620 116.184 114.554 0.017 0.000 2.744 97 T HA 0.389 4.739 4.350 -0.001 0.000 0.291 97 T C -0.719 174.007 174.700 0.043 0.000 0.957 97 T CA -0.607 61.515 62.100 0.037 0.000 1.002 97 T CB 1.362 70.315 68.868 0.141 0.000 0.919 97 T HN 0.381 nan 8.240 nan 0.000 0.468 98 V N 2.079 121.981 119.914 -0.019 0.000 2.864 98 V HA 0.778 4.897 4.120 -0.001 0.000 0.314 98 V C 0.239 176.287 176.094 -0.077 0.000 1.073 98 V CA -0.460 61.831 62.300 -0.017 0.000 0.956 98 V CB 1.866 33.668 31.823 -0.035 0.000 1.023 98 V HN 0.966 nan 8.190 nan 0.000 0.435 99 A N 3.100 125.886 122.820 -0.056 0.000 2.192 99 A HA 0.396 4.716 4.320 -0.001 0.000 0.208 99 A C 0.695 178.232 177.584 -0.078 0.000 1.220 99 A CA -0.041 51.923 52.037 -0.121 0.000 0.900 99 A CB 0.033 18.989 19.000 -0.074 0.000 0.937 99 A HN 0.708 nan 8.150 nan 0.000 0.487 100 E N 0.557 120.732 120.200 -0.041 0.000 2.406 100 E HA 0.312 4.661 4.350 -0.001 0.000 0.258 100 E C 1.045 177.620 176.600 -0.041 0.000 1.043 100 E CA 0.999 57.380 56.400 -0.033 0.000 0.929 100 E CB 0.167 29.856 29.700 -0.018 0.000 0.969 100 E HN 0.765 nan 8.360 nan 0.000 0.462 101 G N 2.577 111.352 108.800 -0.041 0.000 2.176 101 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.253 101 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.253 101 G C 0.507 175.375 174.900 -0.053 0.000 0.979 101 G CA 0.224 45.299 45.100 -0.041 0.000 0.641 101 G HN 1.093 nan 8.290 nan 0.000 0.530 102 G N -1.560 107.197 108.800 -0.072 0.000 2.351 102 G HA2 0.460 4.420 3.960 -0.001 0.000 0.472 102 G HA3 0.460 4.420 3.960 -0.001 0.000 0.472 102 G C -0.852 173.971 174.900 -0.128 0.000 1.570 102 G CA -0.070 44.976 45.100 -0.091 0.000 0.921 102 G HN 1.562 nan 8.290 nan 0.000 0.674 103 L N 3.150 124.267 121.223 -0.177 0.000 2.315 103 L HA 0.901 5.241 4.340 -0.001 0.000 0.283 103 L C 0.598 177.357 176.870 -0.185 0.000 1.089 103 L CA -0.255 54.431 54.840 -0.257 0.000 0.833 103 L CB 0.163 41.983 42.059 -0.398 0.000 1.170 103 L HN 0.988 nan 8.230 nan 0.000 0.442 104 R N 2.723 123.130 120.500 -0.155 0.000 2.741 104 R HA 0.365 4.705 4.340 -0.001 0.000 0.276 104 R C -1.564 174.674 176.300 -0.103 0.000 1.028 104 R CA -0.738 55.297 56.100 -0.107 0.000 0.865 104 R CB 0.444 30.692 30.300 -0.087 0.000 1.268 104 R HN 0.604 nan 8.270 nan 0.000 0.475 105 N N 0.053 118.693 118.700 -0.100 0.000 2.492 105 N HA 0.431 5.171 4.740 -0.001 0.000 0.289 105 N C -0.956 174.376 175.510 -0.297 0.000 1.133 105 N CA -0.418 52.514 53.050 -0.196 0.000 0.961 105 N CB 1.434 39.842 38.487 -0.130 0.000 1.186 105 N HN 0.566 nan 8.380 nan 0.000 0.493 106 Q N -1.145 118.377 119.800 -0.464 0.000 2.575 106 Q HA 0.563 4.902 4.340 -0.001 0.000 0.290 106 Q C -1.934 173.812 176.000 -0.423 0.000 0.963 106 Q CA -1.002 54.589 55.803 -0.353 0.000 0.783 106 Q CB 1.275 29.904 28.738 -0.182 0.000 1.467 106 Q HN 0.195 nan 8.270 nan 0.000 0.402 107 V N 1.683 121.465 119.914 -0.221 0.000 2.417 107 V HA 0.612 4.731 4.120 -0.001 0.000 0.291 107 V C 0.057 176.146 176.094 -0.009 0.000 1.024 107 V CA -0.460 61.793 62.300 -0.077 0.000 0.861 107 V CB 1.249 33.096 31.823 0.041 0.000 0.985 107 V HN 0.655 nan 8.190 nan 0.000 0.436 108 V N 3.076 122.996 119.914 0.011 0.000 3.166 108 V HA 0.792 4.911 4.120 -0.001 0.000 0.317 108 V C -0.462 175.607 176.094 -0.042 0.000 1.136 108 V CA -1.136 61.158 62.300 -0.010 0.000 1.035 108 V CB 2.062 33.877 31.823 -0.013 0.000 1.110 108 V HN 0.853 nan 8.190 nan 0.000 0.450 109 R N 0.842 121.271 120.500 -0.118 0.000 2.628 109 R HA 0.751 5.090 4.340 -0.001 0.000 0.288 109 R C -1.735 174.538 176.300 -0.046 0.000 0.980 109 R CA -0.718 55.225 56.100 -0.262 0.000 0.891 109 R CB 1.843 31.842 30.300 -0.502 0.000 1.188 109 R HN 0.900 nan 8.270 nan 0.000 0.450 110 L N 3.524 124.782 121.223 0.059 0.000 2.334 110 L HA 0.580 4.919 4.340 -0.001 0.000 0.273 110 L C 0.026 177.051 176.870 0.259 0.000 1.013 110 L CA -1.086 53.844 54.840 0.150 0.000 0.816 110 L CB 1.873 44.040 42.059 0.180 0.000 1.278 110 L HN 0.563 nan 8.230 nan 0.000 0.431 111 R N 0.997 121.617 120.500 0.199 0.000 2.265 111 R HA 0.191 4.531 4.340 -0.001 0.000 0.314 111 R C -0.559 175.821 176.300 0.133 0.000 1.053 111 R CA -0.594 55.590 56.100 0.140 0.000 0.931 111 R CB 0.563 30.909 30.300 0.078 0.000 1.024 111 R HN 0.546 nan 8.270 nan 0.000 0.457 112 H N 4.567 123.683 119.070 0.076 0.000 2.767 112 H HA 0.122 4.677 4.556 -0.001 0.000 0.316 112 H C 0.005 175.353 175.328 0.033 0.000 1.059 112 H CA 0.173 56.332 56.048 0.186 0.000 1.461 112 H CB 0.666 30.634 29.762 0.344 0.000 1.475 112 H HN 0.617 nan 8.280 nan 0.000 0.531 113 L N 4.953 125.921 121.223 -0.425 0.000 3.014 113 L HA 0.308 4.648 4.340 -0.001 0.000 0.263 113 L C 1.509 178.119 176.870 -0.435 0.000 1.207 113 L CA 0.393 55.017 54.840 -0.359 0.000 1.017 113 L CB 0.158 42.085 42.059 -0.220 0.000 1.360 113 L HN 1.039 nan 8.230 nan 0.000 0.560 114 G N 0.990 109.271 108.800 -0.865 0.000 4.240 114 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.254 114 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.254 114 G C 0.679 175.569 174.900 -0.017 0.000 1.712 114 G CA 0.320 45.206 45.100 -0.358 0.000 1.374 114 G HN 0.291 nan 8.290 nan 0.000 0.631 115 E N 1.132 121.329 120.200 -0.004 0.000 2.472 115 E HA 0.292 4.641 4.350 -0.001 0.000 0.196 115 E C 0.971 177.618 176.600 0.078 0.000 1.033 115 E CA 0.016 56.481 56.400 0.107 0.000 0.886 115 E CB 0.238 29.964 29.700 0.043 0.000 0.944 115 E HN 0.483 nan 8.360 nan 0.000 0.492 116 R N -1.603 118.794 120.500 -0.173 0.000 2.817 116 R HA 0.588 4.928 4.340 -0.001 0.000 0.268 116 R C -0.746 174.998 176.300 -0.927 0.000 1.027 116 R CA -0.687 55.074 56.100 -0.565 0.000 0.928 116 R CB 2.077 32.195 30.300 -0.304 0.000 1.228 116 R HN 0.018 nan 8.270 nan 0.000 0.469 117 G N 0.183 108.302 108.800 -1.135 0.000 2.612 117 G HA2 0.588 4.548 3.960 -0.001 0.000 0.298 117 G HA3 0.588 4.548 3.960 -0.001 0.000 0.298 117 G C -1.225 173.516 174.900 -0.266 0.000 1.336 117 G CA -0.567 44.169 45.100 -0.607 0.000 0.953 117 G HN 0.410 nan 8.290 nan 0.000 0.482 118 V N -0.284 119.572 119.914 -0.096 0.000 2.841 118 V HA 0.630 4.750 4.120 -0.001 0.000 0.310 118 V C 0.226 176.328 176.094 0.013 0.000 1.090 118 V CA -1.261 61.012 62.300 -0.046 0.000 0.930 118 V CB 1.582 33.376 31.823 -0.049 0.000 1.014 118 V HN 0.835 nan 8.190 nan 0.000 0.425 119 L N 2.472 123.703 121.223 0.014 0.000 2.640 119 L HA 0.021 4.360 4.340 -0.001 0.000 0.280 119 L C 1.125 178.015 176.870 0.033 0.000 1.229 119 L CA 0.947 55.803 54.840 0.025 0.000 0.919 119 L CB 0.663 42.730 42.059 0.013 0.000 1.168 119 L HN 1.103 nan 8.230 nan 0.000 0.496 120 D N 3.324 123.751 120.400 0.045 0.000 2.735 120 D HA 0.106 4.746 4.640 -0.001 0.000 0.267 120 D C 0.244 176.552 176.300 0.012 0.000 1.081 120 D CA 0.434 54.468 54.000 0.057 0.000 0.980 120 D CB 0.521 41.393 40.800 0.120 0.000 1.129 120 D HN 0.619 nan 8.370 nan 0.000 0.459 121 R N -1.466 119.023 120.500 -0.018 0.000 2.774 121 R HA 0.448 4.788 4.340 -0.001 0.000 0.279 121 R C -1.806 174.472 176.300 -0.037 0.000 1.022 121 R CA -0.917 55.167 56.100 -0.027 0.000 0.855 121 R CB 0.789 31.070 30.300 -0.032 0.000 1.279 121 R HN -0.150 nan 8.270 nan 0.000 0.485 122 V N 2.238 122.136 119.914 -0.027 0.000 2.530 122 V HA 0.105 4.225 4.120 -0.001 0.000 0.282 122 V C 1.052 177.139 176.094 -0.013 0.000 1.048 122 V CA -0.293 61.992 62.300 -0.025 0.000 0.997 122 V CB 1.430 33.237 31.823 -0.027 0.000 0.987 122 V HN 0.684 nan 8.190 nan 0.000 0.477 123 V N 4.861 124.779 119.914 0.007 0.000 2.685 123 V HA 0.205 4.325 4.120 -0.001 0.000 0.244 123 V C 0.225 176.341 176.094 0.036 0.000 1.054 123 V CA 0.779 63.109 62.300 0.050 0.000 1.076 123 V CB 0.278 32.191 31.823 0.150 0.000 0.725 123 V HN 0.622 nan 8.190 nan 0.000 0.467 124 L N 0.444 121.673 121.223 0.010 0.000 2.562 124 L HA 0.667 5.006 4.340 -0.001 0.000 0.266 124 L C -1.756 175.088 176.870 -0.042 0.000 0.949 124 L CA -0.195 54.642 54.840 -0.006 0.000 0.879 124 L CB 1.873 43.934 42.059 0.004 0.000 1.278 124 L HN -0.006 nan 8.230 nan 0.000 0.404 125 D N 2.587 122.965 120.400 -0.037 0.000 2.374 125 D HA 0.767 5.406 4.640 -0.001 0.000 0.239 125 D C 0.761 177.034 176.300 -0.044 0.000 0.991 125 D CA 0.824 54.791 54.000 -0.054 0.000 0.960 125 D CB 2.325 43.100 40.800 -0.042 0.000 1.284 125 D HN 0.911 nan 8.370 nan 0.000 0.512 126 G N 1.076 109.843 108.800 -0.055 0.000 2.141 126 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.231 126 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.231 126 G C 0.387 175.272 174.900 -0.024 0.000 0.984 126 G CA 0.027 45.105 45.100 -0.037 0.000 0.660 126 G HN 0.477 nan 8.290 nan 0.000 0.525 127 I N 1.840 122.386 120.570 -0.039 0.000 2.588 127 I HA 0.199 4.368 4.170 -0.001 0.000 0.283 127 I C -1.506 174.620 176.117 0.014 0.000 1.119 127 I CA -1.897 59.405 61.300 0.003 0.000 1.419 127 I CB 0.717 38.714 38.000 -0.004 0.000 1.394 127 I HN -0.103 nan 8.210 nan 0.000 0.562 128 P HA 0.070 nan 4.420 nan 0.000 0.265 128 P C -0.992 176.340 177.300 0.053 0.000 1.187 128 P CA 0.220 63.349 63.100 0.048 0.000 0.766 128 P CB 0.598 32.347 31.700 0.082 0.000 0.820 129 A N 2.642 125.465 122.820 0.005 0.000 2.589 129 A HA 0.770 5.089 4.320 -0.001 0.000 0.296 129 A C -1.099 176.422 177.584 -0.105 0.000 1.062 129 A CA -0.589 51.437 52.037 -0.018 0.000 0.686 129 A CB 1.610 20.580 19.000 -0.050 0.000 1.282 129 A HN 0.311 nan 8.150 nan 0.000 0.404 130 R N 0.871 121.257 120.500 -0.191 0.000 2.837 130 R HA 0.540 4.879 4.340 -0.001 0.000 0.271 130 R C -2.341 173.735 176.300 -0.373 0.000 0.993 130 R CA -2.140 53.739 56.100 -0.369 0.000 0.931 130 R CB 0.904 30.814 30.300 -0.649 0.000 1.206 130 R HN 0.379 nan 8.270 nan 0.000 0.474 131 P HA -0.179 nan 4.420 nan 0.000 0.217 131 P C 0.888 178.244 177.300 0.093 0.000 1.148 131 P CA 1.462 64.525 63.100 -0.061 0.000 0.834 131 P CB -0.042 31.633 31.700 -0.041 0.000 0.783 132 H N -2.693 116.433 119.070 0.093 0.000 2.524 132 H HA 0.103 4.659 4.556 -0.001 0.000 0.282 132 H C 1.440 176.822 175.328 0.090 0.000 1.016 132 H CA 0.786 56.865 56.048 0.051 0.000 1.270 132 H CB -0.826 28.910 29.762 -0.043 0.000 1.394 132 H HN 0.166 nan 8.280 nan 0.000 0.568 133 G N 1.284 110.225 108.800 0.234 0.000 2.166 133 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.260 133 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.260 133 G C 0.143 175.228 174.900 0.308 0.000 0.986 133 G CA 0.560 45.827 45.100 0.279 0.000 0.683 133 G HN 0.384 nan 8.290 nan 0.000 0.527 134 L N -1.137 120.395 121.223 0.516 0.000 2.379 134 L HA 0.498 4.838 4.340 -0.001 0.000 0.269 134 L C 1.226 178.325 176.870 0.382 0.000 1.084 134 L CA -0.911 54.122 54.840 0.320 0.000 0.802 134 L CB 0.590 42.672 42.059 0.038 0.000 1.175 134 L HN 0.433 nan 8.230 nan 0.000 0.448 135 H N 0.476 119.652 119.070 0.177 0.000 2.680 135 H HA -0.152 4.404 4.556 -0.001 0.000 0.328 135 H C 0.430 175.841 175.328 0.138 0.000 1.139 135 H CA 0.184 56.303 56.048 0.119 0.000 1.124 135 H CB -0.845 28.993 29.762 0.127 0.000 1.584 135 H HN 0.636 nan 8.280 nan 0.000 0.410 136 S N -0.256 115.578 115.700 0.224 0.000 2.540 136 S HA 0.222 4.692 4.470 -0.001 0.000 0.218 136 S C 1.775 176.435 174.600 0.101 0.000 0.977 136 S CA 0.451 58.764 58.200 0.189 0.000 0.918 136 S CB 0.949 64.259 63.200 0.184 0.000 0.806 136 S HN 1.016 nan 8.310 nan 0.000 0.496 137 G N 1.724 110.553 108.800 0.049 0.000 2.622 137 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.307 137 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.307 137 G C 0.768 175.523 174.900 -0.242 0.000 1.226 137 G CA 0.260 45.338 45.100 -0.038 0.000 0.997 137 G HN 1.456 nan 8.290 nan 0.000 0.551 138 G N -2.117 106.242 108.800 -0.734 0.000 2.229 138 G HA2 0.110 4.070 3.960 -0.001 0.000 0.189 138 G HA3 0.110 4.070 3.960 -0.001 0.000 0.189 138 G C 0.376 174.905 174.900 -0.619 0.000 1.000 138 G CA 0.975 45.232 45.100 -1.406 0.000 0.663 138 G HN 1.481 nan 8.290 nan 0.000 0.493 139 R N 1.523 121.980 120.500 -0.070 0.000 2.340 139 R HA 0.682 5.022 4.340 -0.001 0.000 0.300 139 R C 0.492 176.812 176.300 0.034 0.000 1.069 139 R CA -0.305 55.878 56.100 0.138 0.000 0.984 139 R CB 0.082 30.444 30.300 0.105 0.000 1.003 139 R HN 0.798 nan 8.270 nan 0.000 0.459 140 I N 0.353 120.974 120.570 0.085 0.000 2.730 140 I HA 0.949 5.119 4.170 -0.001 0.000 0.298 140 I C -1.183 174.968 176.117 0.057 0.000 1.089 140 I CA -1.067 60.268 61.300 0.059 0.000 1.041 140 I CB 2.650 40.692 38.000 0.070 0.000 1.235 140 I HN 0.702 nan 8.210 nan 0.000 0.423 141 A N 3.623 126.451 122.820 0.014 0.000 2.590 141 A HA 0.697 5.016 4.320 -0.001 0.000 0.294 141 A C -1.881 175.703 177.584 -0.000 0.000 1.046 141 A CA -0.481 51.613 52.037 0.094 0.000 0.684 141 A CB 0.937 20.121 19.000 0.307 0.000 1.279 141 A HN 0.608 nan 8.150 nan 0.000 0.415 142 F N 1.456 121.454 119.950 0.079 0.000 2.411 142 F HA 0.546 5.072 4.527 -0.001 0.000 0.350 142 F C 1.302 176.886 175.800 -0.359 0.000 1.114 142 F CA 0.797 58.760 58.000 -0.060 0.000 1.135 142 F CB 1.803 40.718 39.000 -0.143 0.000 1.120 142 F HN 0.800 nan 8.300 nan 0.000 0.495 143 G N 3.092 111.619 108.800 -0.455 0.000 2.543 143 G HA2 0.316 4.275 3.960 -0.001 0.000 0.290 143 G HA3 0.316 4.275 3.960 -0.001 0.000 0.290 143 G C -1.974 172.457 174.900 -0.781 0.000 1.310 143 G CA -1.280 42.908 45.100 -1.520 0.000 1.025 143 G HN 0.409 nan 8.290 nan 0.000 0.502 144 P HA -0.040 nan 4.420 nan 0.000 0.221 144 P C 0.878 178.058 177.300 -0.200 0.000 1.145 144 P CA 1.364 64.234 63.100 -0.383 0.000 0.795 144 P CB 0.155 31.664 31.700 -0.317 0.000 0.775 145 D N -2.193 118.107 120.400 -0.166 0.000 2.340 145 D HA 0.103 4.743 4.640 -0.001 0.000 0.220 145 D C 1.416 177.707 176.300 -0.015 0.000 1.039 145 D CA 0.503 54.480 54.000 -0.037 0.000 0.866 145 D CB -1.043 39.781 40.800 0.040 0.000 0.913 145 D HN 0.168 nan 8.370 nan 0.000 0.523 146 G N -0.173 108.606 108.800 -0.037 0.000 2.162 146 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.260 146 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.260 146 G C 0.159 175.121 174.900 0.102 0.000 0.976 146 G CA 0.519 45.621 45.100 0.003 0.000 0.655 146 G HN 0.237 nan 8.290 nan 0.000 0.533 147 M N -0.367 119.304 119.600 0.119 0.000 2.444 147 M HA 0.637 5.117 4.480 -0.001 0.000 0.319 147 M C 0.241 176.571 176.300 0.050 0.000 1.183 147 M CA -1.533 53.806 55.300 0.064 0.000 1.032 147 M CB 1.246 33.788 32.600 -0.098 0.000 1.569 147 M HN 0.168 nan 8.290 nan 0.000 0.468 148 L N 2.738 123.840 121.223 -0.202 0.000 2.260 148 L HA 0.349 4.688 4.340 -0.001 0.000 0.289 148 L C -1.583 175.080 176.870 -0.345 0.000 1.057 148 L CA 0.084 54.593 54.840 -0.551 0.000 0.811 148 L CB -0.086 41.560 42.059 -0.689 0.000 1.184 148 L HN 0.410 nan 8.230 nan 0.000 0.429 149 Y N 4.036 124.202 120.300 -0.223 0.000 2.342 149 Y HA 0.644 5.193 4.550 -0.001 0.000 0.334 149 Y C -0.129 175.728 175.900 -0.071 0.000 1.067 149 Y CA -0.700 57.354 58.100 -0.077 0.000 1.128 149 Y CB 1.822 40.328 38.460 0.077 0.000 1.200 149 Y HN 0.300 nan 8.280 nan 0.000 0.464 150 V N 2.349 122.316 119.914 0.089 0.000 2.577 150 V HA 0.375 4.495 4.120 -0.001 0.000 0.303 150 V C -0.314 175.833 176.094 0.088 0.000 1.042 150 V CA -1.028 61.332 62.300 0.099 0.000 0.872 150 V CB 1.930 33.837 31.823 0.140 0.000 0.998 150 V HN 0.848 nan 8.190 nan 0.000 0.423 151 T N 0.725 115.293 114.554 0.023 0.000 2.875 151 T HA 0.792 5.141 4.350 -0.001 0.000 0.284 151 T C -0.090 174.610 174.700 -0.000 0.000 0.995 151 T CA -0.329 61.760 62.100 -0.018 0.000 1.060 151 T CB 1.653 70.476 68.868 -0.075 0.000 0.967 151 T HN 0.954 nan 8.240 nan 0.000 0.476 152 T N -0.407 114.183 114.554 0.060 0.000 2.903 152 T HA 0.763 5.112 4.350 -0.001 0.000 0.299 152 T C 0.244 175.012 174.700 0.113 0.000 1.093 152 T CA -0.728 61.447 62.100 0.125 0.000 1.002 152 T CB 1.526 70.513 68.868 0.198 0.000 1.127 152 T HN 1.014 nan 8.240 nan 0.000 0.488 153 G N 0.474 109.354 108.800 0.133 0.000 2.488 153 G HA2 0.529 4.489 3.960 -0.001 0.000 0.318 153 G HA3 0.529 4.489 3.960 -0.001 0.000 0.318 153 G C 0.063 175.080 174.900 0.195 0.000 1.188 153 G CA -0.951 44.228 45.100 0.132 0.000 0.944 153 G HN 0.841 nan 8.290 nan 0.000 0.495 154 E N -0.632 119.706 120.200 0.231 0.000 2.394 154 E HA 0.173 4.522 4.350 -0.001 0.000 0.191 154 E C 1.165 177.943 176.600 0.297 0.000 1.044 154 E CA 0.016 56.573 56.400 0.261 0.000 0.939 154 E CB -0.210 29.674 29.700 0.306 0.000 1.089 154 E HN 1.243 nan 8.360 nan 0.000 0.456 155 V N -2.269 117.847 119.914 0.337 0.000 4.482 155 V HA -0.422 3.698 4.120 -0.001 0.000 0.232 155 V C 0.199 176.567 176.094 0.456 0.000 0.583 155 V CA 1.556 64.087 62.300 0.384 0.000 0.816 155 V CB -2.902 29.072 31.823 0.252 0.000 0.795 155 V HN 0.604 nan 8.190 nan 0.000 1.066 156 Y N -1.564 118.847 120.300 0.185 0.000 4.490 156 Y HA -0.207 4.343 4.550 -0.001 0.000 0.233 156 Y C 0.930 176.919 175.900 0.147 0.000 1.101 156 Y CA 1.607 59.734 58.100 0.045 0.000 2.010 156 Y CB -1.182 37.123 38.460 -0.259 0.000 1.622 156 Y HN 0.872 nan 8.280 nan 0.000 0.675 157 E N 0.293 120.655 120.200 0.271 0.000 3.167 157 E HA 0.196 4.545 4.350 -0.001 0.000 0.212 157 E C 1.063 177.763 176.600 0.168 0.000 1.143 157 E CA -0.052 56.464 56.400 0.194 0.000 1.002 157 E CB 0.356 30.155 29.700 0.165 0.000 1.315 157 E HN 0.465 nan 8.360 nan 0.000 0.422 158 R N 0.951 121.546 120.500 0.158 0.000 2.153 158 R HA -0.238 4.101 4.340 -0.001 0.000 0.252 158 R C 0.943 177.227 176.300 -0.028 0.000 1.158 158 R CA 1.333 57.498 56.100 0.108 0.000 0.975 158 R CB -0.149 30.071 30.300 -0.134 0.000 0.871 158 R HN 0.182 nan 8.270 nan 0.000 0.450 159 E N 1.176 121.355 120.200 -0.034 0.000 2.333 159 E HA -0.068 4.282 4.350 -0.001 0.000 0.198 159 E C 2.122 178.724 176.600 0.003 0.000 1.007 159 E CA 0.714 57.085 56.400 -0.049 0.000 0.845 159 E CB -0.150 29.527 29.700 -0.038 0.000 0.766 159 E HN 0.506 nan 8.360 nan 0.000 0.507 160 L N 0.163 121.420 121.223 0.057 0.000 2.083 160 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 160 L C 2.469 179.391 176.870 0.086 0.000 1.083 160 L CA 1.054 55.939 54.840 0.075 0.000 0.752 160 L CB -0.622 41.503 42.059 0.111 0.000 0.899 160 L HN 0.059 nan 8.230 nan 0.000 0.433 161 A N -0.649 122.246 122.820 0.126 0.000 1.978 161 A HA -0.218 4.102 4.320 -0.001 0.000 0.220 161 A C 2.173 179.802 177.584 0.076 0.000 1.170 161 A CA 1.461 53.591 52.037 0.156 0.000 0.636 161 A CB -0.269 18.900 19.000 0.282 0.000 0.810 161 A HN 0.420 nan 8.150 nan 0.000 0.448 162 Q N -0.362 119.447 119.800 0.016 0.000 2.392 162 Q HA 0.026 4.366 4.340 -0.001 0.000 0.203 162 Q C -0.395 175.590 176.000 -0.024 0.000 0.917 162 Q CA 0.187 55.983 55.803 -0.011 0.000 0.939 162 Q CB 0.048 28.760 28.738 -0.044 0.000 1.063 162 Q HN 0.621 nan 8.270 nan 0.000 0.516 163 D N 0.776 121.167 120.400 -0.015 0.000 2.365 163 D HA 0.086 4.726 4.640 -0.001 0.000 0.237 163 D C 0.950 177.218 176.300 -0.052 0.000 1.190 163 D CA -0.080 53.903 54.000 -0.030 0.000 0.867 163 D CB 0.588 41.383 40.800 -0.007 0.000 1.050 163 D HN 0.027 nan 8.370 nan 0.000 0.491 164 L N 2.911 124.065 121.223 -0.115 0.000 2.353 164 L HA -0.118 4.222 4.340 -0.001 0.000 0.220 164 L C 2.079 178.890 176.870 -0.098 0.000 1.133 164 L CA 0.881 55.609 54.840 -0.187 0.000 0.798 164 L CB -0.152 41.702 42.059 -0.342 0.000 0.922 164 L HN 0.435 nan 8.230 nan 0.000 0.445 165 A N -1.515 121.272 122.820 -0.054 0.000 2.208 165 A HA 0.017 4.337 4.320 -0.001 0.000 0.209 165 A C 1.276 178.861 177.584 0.001 0.000 1.161 165 A CA 0.335 52.359 52.037 -0.022 0.000 0.782 165 A CB -0.031 18.959 19.000 -0.016 0.000 0.816 165 A HN 0.269 nan 8.150 nan 0.000 0.477 166 S N -0.806 114.899 115.700 0.009 0.000 2.509 166 S HA 0.551 5.020 4.470 -0.001 0.000 0.297 166 S C 0.596 175.229 174.600 0.055 0.000 1.118 166 S CA -0.651 57.569 58.200 0.034 0.000 1.074 166 S CB 0.753 63.980 63.200 0.044 0.000 1.038 166 S HN 0.300 nan 8.310 nan 0.000 0.498 167 L N 3.683 124.945 121.223 0.065 0.000 2.599 167 L HA 0.262 4.601 4.340 -0.001 0.000 0.230 167 L C 1.459 178.400 176.870 0.118 0.000 1.141 167 L CA -0.030 54.862 54.840 0.088 0.000 0.877 167 L CB -0.568 41.536 42.059 0.074 0.000 1.009 167 L HN 0.725 nan 8.230 nan 0.000 0.447 168 G N -1.212 107.659 108.800 0.117 0.000 2.400 168 G HA2 0.422 4.382 3.960 -0.001 0.000 0.301 168 G HA3 0.422 4.382 3.960 -0.001 0.000 0.301 168 G C 0.798 175.802 174.900 0.173 0.000 1.154 168 G CA 0.219 45.408 45.100 0.147 0.000 0.852 168 G HN 0.219 nan 8.290 nan 0.000 0.511 169 G N 0.463 109.382 108.800 0.198 0.000 2.246 169 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.273 169 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.273 169 G C 0.261 175.343 174.900 0.302 0.000 1.055 169 G CA 0.594 45.840 45.100 0.244 0.000 0.851 169 G HN 0.699 nan 8.290 nan 0.000 0.500 170 K N -0.954 119.611 120.400 0.275 0.000 2.439 170 K HA 0.747 5.067 4.320 -0.001 0.000 0.260 170 K C -0.268 176.463 176.600 0.219 0.000 1.032 170 K CA -0.988 55.499 56.287 0.333 0.000 0.882 170 K CB 1.910 34.557 32.500 0.245 0.000 1.420 170 K HN 0.146 nan 8.250 nan 0.000 0.455 171 I N 2.456 123.175 120.570 0.248 0.000 2.447 171 I HA 0.320 4.490 4.170 -0.001 0.000 0.287 171 I C -0.583 175.682 176.117 0.248 0.000 1.023 171 I CA -0.715 60.682 61.300 0.162 0.000 1.083 171 I CB 1.257 39.341 38.000 0.139 0.000 1.245 171 I HN 0.202 nan 8.210 nan 0.000 0.434 172 L N 6.089 127.407 121.223 0.158 0.000 2.352 172 L HA 0.655 4.995 4.340 -0.001 0.000 0.269 172 L C -0.093 176.739 176.870 -0.063 0.000 1.034 172 L CA -0.825 54.082 54.840 0.111 0.000 0.806 172 L CB 1.612 43.725 42.059 0.090 0.000 1.244 172 L HN 0.520 nan 8.230 nan 0.000 0.447 173 R N 2.119 122.537 120.500 -0.137 0.000 2.514 173 R HA 0.734 5.074 4.340 -0.001 0.000 0.296 173 R C -1.728 174.431 176.300 -0.234 0.000 1.012 173 R CA -0.419 55.412 56.100 -0.449 0.000 0.897 173 R CB 1.262 31.129 30.300 -0.721 0.000 1.184 173 R HN 0.600 nan 8.270 nan 0.000 0.440 174 L N 1.491 122.572 121.223 -0.236 0.000 2.283 174 L HA 0.607 4.946 4.340 -0.001 0.000 0.259 174 L C 0.464 177.281 176.870 -0.089 0.000 1.027 174 L CA -1.203 53.570 54.840 -0.110 0.000 0.828 174 L CB 2.142 44.163 42.059 -0.062 0.000 1.380 174 L HN 0.671 nan 8.230 nan 0.000 0.425 175 T N -3.619 110.923 114.554 -0.020 0.000 2.816 175 T HA 0.290 4.639 4.350 -0.001 0.000 0.282 175 T C -2.110 172.623 174.700 0.055 0.000 0.993 175 T CA -1.644 60.467 62.100 0.017 0.000 0.994 175 T CB 1.219 70.108 68.868 0.035 0.000 1.025 175 T HN 0.335 nan 8.240 nan 0.000 0.529 176 P HA -0.015 nan 4.420 nan 0.000 0.223 176 P C 1.151 178.587 177.300 0.227 0.000 1.144 176 P CA 0.686 63.860 63.100 0.123 0.000 0.783 176 P CB 0.094 31.751 31.700 -0.070 0.000 0.771 177 E N -1.687 118.604 120.200 0.152 0.000 2.489 177 E HA 0.119 4.468 4.350 -0.001 0.000 0.193 177 E C 1.583 178.245 176.600 0.102 0.000 1.057 177 E CA 0.701 57.176 56.400 0.125 0.000 0.866 177 E CB -0.358 29.392 29.700 0.083 0.000 0.916 177 E HN 0.214 nan 8.360 nan 0.000 0.500 178 G N 1.139 109.999 108.800 0.101 0.000 2.194 178 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.236 178 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.236 178 G C 0.218 175.144 174.900 0.042 0.000 0.987 178 G CA -0.162 44.981 45.100 0.072 0.000 0.635 178 G HN 0.151 nan 8.290 nan 0.000 0.520 179 E N 1.258 121.482 120.200 0.039 0.000 2.373 179 E HA 0.372 4.722 4.350 -0.001 0.000 0.263 179 E C -2.333 174.281 176.600 0.023 0.000 1.073 179 E CA -1.847 54.572 56.400 0.031 0.000 0.894 179 E CB 0.525 30.245 29.700 0.033 0.000 1.008 179 E HN 0.126 nan 8.360 nan 0.000 0.420 180 P HA -0.030 nan 4.420 nan 0.000 0.264 180 P C -0.873 176.440 177.300 0.021 0.000 1.193 180 P CA 0.317 63.435 63.100 0.031 0.000 0.763 180 P CB 0.452 32.181 31.700 0.049 0.000 0.810 181 A N 6.600 129.421 122.820 0.002 0.000 2.488 181 A HA 0.298 4.617 4.320 -0.001 0.000 0.249 181 A C -1.908 175.691 177.584 0.025 0.000 1.083 181 A CA -1.089 50.945 52.037 -0.006 0.000 0.768 181 A CB -0.954 18.010 19.000 -0.061 0.000 1.017 181 A HN 0.410 nan 8.150 nan 0.000 0.496 182 P HA 0.184 nan 4.420 nan 0.000 0.268 182 P C 0.868 178.194 177.300 0.043 0.000 1.205 182 P CA 1.425 64.545 63.100 0.034 0.000 0.771 182 P CB 0.844 32.562 31.700 0.030 0.000 0.858 183 G N 1.921 110.745 108.800 0.040 0.000 2.176 183 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.253 183 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.253 183 G C 0.281 175.208 174.900 0.045 0.000 0.979 183 G CA -0.268 44.856 45.100 0.041 0.000 0.641 183 G HN 0.647 nan 8.290 nan 0.000 0.530 184 N N 1.517 120.250 118.700 0.056 0.000 2.395 184 N HA 0.224 4.964 4.740 -0.001 0.000 0.246 184 N C -0.360 175.114 175.510 -0.060 0.000 1.246 184 N CA -0.570 52.518 53.050 0.064 0.000 0.879 184 N CB 1.175 39.723 38.487 0.101 0.000 1.098 184 N HN 0.137 nan 8.380 nan 0.000 0.444 185 P HA -0.151 nan 4.420 nan 0.000 0.219 185 P C -0.009 176.881 177.300 -0.682 0.000 1.146 185 P CA 1.615 64.371 63.100 -0.572 0.000 0.808 185 P CB 0.080 31.219 31.700 -0.936 0.000 0.779 186 F N -1.995 117.975 119.950 0.032 0.000 2.735 186 F HA 0.224 4.751 4.527 -0.001 0.000 0.304 186 F C 1.785 177.604 175.800 0.032 0.000 1.119 186 F CA -0.579 57.439 58.000 0.030 0.000 1.280 186 F CB -0.619 38.402 39.000 0.035 0.000 0.994 186 F HN -0.277 nan 8.300 nan 0.000 0.520 187 L N 0.699 121.994 121.223 0.120 0.000 2.081 187 L HA -0.100 4.239 4.340 -0.001 0.000 0.212 187 L C 2.347 179.267 176.870 0.084 0.000 1.080 187 L CA 2.024 56.920 54.840 0.093 0.000 0.754 187 L CB -1.119 40.972 42.059 0.054 0.000 0.893 187 L HN 0.315 nan 8.230 nan 0.000 0.433 188 G N -2.184 106.664 108.800 0.079 0.000 2.796 188 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.210 188 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.210 188 G C 0.981 175.926 174.900 0.074 0.000 1.146 188 G CA -0.357 44.782 45.100 0.065 0.000 0.779 188 G HN 0.212 nan 8.290 nan 0.000 0.535 189 R N 1.118 121.683 120.500 0.109 0.000 2.537 189 R HA 0.228 4.568 4.340 -0.001 0.000 0.280 189 R C 0.375 176.714 176.300 0.067 0.000 1.058 189 R CA -0.569 55.589 56.100 0.097 0.000 1.057 189 R CB 0.425 30.812 30.300 0.144 0.000 0.973 189 R HN 0.137 nan 8.270 nan 0.000 0.438 190 R N 2.469 122.995 120.500 0.043 0.000 2.539 190 R HA 0.120 4.459 4.340 -0.001 0.000 0.275 190 R C 0.452 176.761 176.300 0.016 0.000 1.077 190 R CA 1.139 57.255 56.100 0.028 0.000 1.097 190 R CB 0.603 30.916 30.300 0.021 0.000 1.018 190 R HN 0.927 nan 8.270 nan 0.000 0.483 191 G N 1.476 110.283 108.800 0.010 0.000 2.184 191 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.264 191 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.264 191 G C -0.176 174.715 174.900 -0.016 0.000 0.975 191 G CA 0.293 45.391 45.100 -0.003 0.000 0.642 191 G HN 0.905 nan 8.290 nan 0.000 0.536 192 A N 0.196 123.012 122.820 -0.007 0.000 2.324 192 A HA 0.805 5.124 4.320 -0.001 0.000 0.330 192 A C 0.453 178.050 177.584 0.021 0.000 1.165 192 A CA -0.642 51.376 52.037 -0.031 0.000 0.813 192 A CB 0.803 19.769 19.000 -0.057 0.000 1.197 192 A HN 0.246 nan 8.150 nan 0.000 0.484 193 R N 3.082 123.593 120.500 0.017 0.000 2.370 193 R HA 0.168 4.507 4.340 -0.001 0.000 0.309 193 R C -1.812 174.554 176.300 0.108 0.000 1.059 193 R CA -2.014 54.120 56.100 0.055 0.000 0.981 193 R CB 0.424 30.756 30.300 0.053 0.000 0.972 193 R HN 0.559 nan 8.270 nan 0.000 0.437 194 P HA -0.099 nan 4.420 nan 0.000 0.225 194 P C -0.002 177.381 177.300 0.138 0.000 1.148 194 P CA 0.945 64.125 63.100 0.133 0.000 0.779 194 P CB 0.506 32.261 31.700 0.091 0.000 0.780 195 E N -0.332 119.939 120.200 0.118 0.000 2.358 195 E HA 0.005 4.354 4.350 -0.001 0.000 0.195 195 E C 0.619 177.318 176.600 0.165 0.000 1.010 195 E CA 0.112 56.577 56.400 0.108 0.000 0.856 195 E CB -0.572 29.174 29.700 0.078 0.000 0.795 195 E HN 0.074 nan 8.360 nan 0.000 0.504 196 V N 2.031 122.081 119.914 0.226 0.000 2.529 196 V HA -0.124 3.996 4.120 -0.001 0.000 0.292 196 V C 0.390 176.736 176.094 0.420 0.000 1.028 196 V CA 0.526 63.016 62.300 0.317 0.000 1.074 196 V CB 0.349 32.356 31.823 0.307 0.000 0.958 196 V HN 0.204 nan 8.190 nan 0.000 0.481 197 Y N 4.030 124.472 120.300 0.237 0.000 2.422 197 Y HA 0.214 4.764 4.550 -0.001 0.000 0.291 197 Y C 1.318 177.400 175.900 0.303 0.000 1.144 197 Y CA 0.734 58.956 58.100 0.203 0.000 1.208 197 Y CB 0.667 39.217 38.460 0.149 0.000 1.195 197 Y HN 0.721 nan 8.280 nan 0.000 0.535 198 S N 0.657 116.626 115.700 0.447 0.000 2.588 198 S HA 0.686 5.155 4.470 -0.001 0.000 0.275 198 S C -1.117 173.779 174.600 0.494 0.000 1.130 198 S CA -0.604 57.877 58.200 0.470 0.000 0.855 198 S CB 1.969 65.531 63.200 0.605 0.000 1.116 198 S HN 0.386 nan 8.310 nan 0.000 0.472 199 L N -1.822 119.620 121.223 0.366 0.000 2.194 199 L HA 0.985 5.324 4.340 -0.001 0.000 0.248 199 L C 0.602 177.465 176.870 -0.012 0.000 1.071 199 L CA -0.543 54.427 54.840 0.217 0.000 0.901 199 L CB 0.738 42.876 42.059 0.132 0.000 1.497 199 L HN 1.473 nan 8.230 nan 0.000 0.442 200 G N -0.078 108.736 108.800 0.023 0.000 2.182 200 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.248 200 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.248 200 G C -0.334 174.555 174.900 -0.018 0.000 1.042 200 G CA 0.155 45.262 45.100 0.012 0.000 0.775 200 G HN 0.871 nan 8.290 nan 0.000 0.501 201 H N -0.914 118.315 119.070 0.265 0.000 2.481 201 H HA 0.406 4.961 4.556 -0.001 0.000 0.333 201 H C 1.173 176.534 175.328 0.054 0.000 1.066 201 H CA -0.322 55.820 56.048 0.156 0.000 1.209 201 H CB 1.685 31.500 29.762 0.089 0.000 1.445 201 H HN 0.280 nan 8.280 nan 0.000 0.488 202 R N 2.207 122.611 120.500 -0.159 0.000 2.070 202 R HA -0.103 4.236 4.340 -0.001 0.000 0.227 202 R C -0.222 175.854 176.300 -0.373 0.000 1.147 202 R CA 1.253 56.961 56.100 -0.654 0.000 0.924 202 R CB 0.267 29.729 30.300 -1.398 0.000 0.827 202 R HN 0.467 nan 8.270 nan 0.000 0.431 203 N N -0.118 118.385 118.700 -0.328 0.000 2.629 203 N HA 0.288 5.028 4.740 -0.001 0.000 0.277 203 N C -3.016 172.461 175.510 -0.055 0.000 1.188 203 N CA -1.672 51.239 53.050 -0.231 0.000 0.835 203 N CB 2.289 40.473 38.487 -0.506 0.000 1.420 203 N HN -0.007 nan 8.380 nan 0.000 0.542 204 P HA 0.387 nan 4.420 nan 0.000 0.304 204 P C -0.818 176.475 177.300 -0.012 0.000 1.365 204 P CA -0.298 62.772 63.100 -0.051 0.000 0.935 204 P CB 2.462 34.055 31.700 -0.179 0.000 1.091 205 Q N 0.851 120.646 119.800 -0.007 0.000 2.157 205 Q HA 0.273 4.613 4.340 -0.001 0.000 0.235 205 Q C 0.804 176.760 176.000 -0.074 0.000 0.803 205 Q CA -0.114 55.700 55.803 0.018 0.000 0.967 205 Q CB 1.326 30.106 28.738 0.071 0.000 1.150 205 Q HN 0.548 nan 8.270 nan 0.000 0.482 206 G N 0.848 109.582 108.800 -0.111 0.000 2.420 206 G HA2 0.719 4.678 3.960 -0.001 0.000 0.331 206 G HA3 0.719 4.678 3.960 -0.001 0.000 0.331 206 G C -1.185 173.616 174.900 -0.164 0.000 1.168 206 G CA -0.335 44.685 45.100 -0.134 0.000 0.936 206 G HN 0.010 nan 8.290 nan 0.000 0.479 207 L N 0.968 122.080 121.223 -0.186 0.000 2.476 207 L HA 0.722 5.062 4.340 -0.001 0.000 0.269 207 L C -0.255 176.406 176.870 -0.348 0.000 0.965 207 L CA -0.766 53.868 54.840 -0.344 0.000 0.845 207 L CB 2.236 44.092 42.059 -0.339 0.000 1.259 207 L HN 0.760 nan 8.230 nan 0.000 0.403 208 A N 2.979 125.535 122.820 -0.440 0.000 2.517 208 A HA 0.739 5.059 4.320 -0.001 0.000 0.297 208 A C -2.088 175.458 177.584 -0.062 0.000 1.050 208 A CA -0.490 51.466 52.037 -0.135 0.000 0.694 208 A CB 1.518 20.497 19.000 -0.035 0.000 1.277 208 A HN 0.624 nan 8.150 nan 0.000 0.400 209 W N 2.438 123.900 121.300 0.270 0.000 2.478 209 W HA 0.284 4.943 4.660 -0.001 0.000 0.318 209 W C 0.096 176.605 176.519 -0.016 0.000 1.062 209 W CA -0.316 57.149 57.345 0.201 0.000 1.210 209 W CB 1.156 30.645 29.460 0.048 0.000 1.325 209 W HN 0.783 nan 8.180 nan 0.000 0.496 210 H N 6.286 125.247 119.070 -0.182 0.000 2.975 210 H HA -0.001 4.555 4.556 -0.001 0.000 0.303 210 H C -1.241 173.857 175.328 -0.383 0.000 1.023 210 H CA -0.682 54.755 56.048 -1.017 0.000 1.473 210 H CB 1.316 30.685 29.762 -0.655 0.000 1.498 210 H HN 0.091 nan 8.280 nan 0.000 0.549 211 P HA -0.173 nan 4.420 nan 0.000 0.218 211 P C 0.855 178.187 177.300 0.054 0.000 1.148 211 P CA 1.223 64.255 63.100 -0.112 0.000 0.822 211 P CB 0.594 32.194 31.700 -0.167 0.000 0.784 212 K N -0.419 120.127 120.400 0.243 0.000 2.099 212 K HA 0.023 4.342 4.320 -0.001 0.000 0.203 212 K C 2.237 178.946 176.600 0.182 0.000 1.047 212 K CA 1.957 58.382 56.287 0.230 0.000 0.963 212 K CB -1.285 31.395 32.500 0.301 0.000 0.759 212 K HN 0.299 nan 8.250 nan 0.000 0.451 213 T N -2.781 111.889 114.554 0.193 0.000 3.051 213 T HA 0.172 4.521 4.350 -0.001 0.000 0.255 213 T C 1.487 176.287 174.700 0.167 0.000 1.085 213 T CA 0.939 63.117 62.100 0.131 0.000 1.109 213 T CB 0.210 69.144 68.868 0.110 0.000 0.921 213 T HN 0.336 nan 8.240 nan 0.000 0.488 214 G N 1.331 110.256 108.800 0.209 0.000 2.179 214 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.260 214 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.260 214 G C -0.203 174.918 174.900 0.370 0.000 0.977 214 G CA 0.128 45.371 45.100 0.238 0.000 0.641 214 G HN 0.675 nan 8.290 nan 0.000 0.533 215 E N -0.315 120.091 120.200 0.343 0.000 2.392 215 E HA 0.427 4.776 4.350 -0.001 0.000 0.264 215 E C 0.194 176.977 176.600 0.304 0.000 1.024 215 E CA -0.555 56.025 56.400 0.300 0.000 0.903 215 E CB 1.174 31.025 29.700 0.251 0.000 0.963 215 E HN 0.276 nan 8.360 nan 0.000 0.432 216 L N 3.791 125.048 121.223 0.056 0.000 2.292 216 L HA 0.392 4.731 4.340 -0.001 0.000 0.284 216 L C -1.470 175.213 176.870 -0.311 0.000 1.065 216 L CA 0.239 54.903 54.840 -0.292 0.000 0.806 216 L CB 0.179 42.022 42.059 -0.360 0.000 1.175 216 L HN 0.373 nan 8.230 nan 0.000 0.431 217 F N 3.175 122.980 119.950 -0.242 0.000 2.508 217 F HA 0.678 5.205 4.527 -0.001 0.000 0.325 217 F C 0.363 176.017 175.800 -0.244 0.000 1.090 217 F CA -0.378 57.543 58.000 -0.132 0.000 0.945 217 F CB 2.269 41.262 39.000 -0.012 0.000 1.156 217 F HN 0.523 nan 8.300 nan 0.000 0.463 218 S N 1.065 116.736 115.700 -0.048 0.000 2.569 218 S HA 0.764 5.234 4.470 -0.001 0.000 0.280 218 S C -1.068 173.499 174.600 -0.054 0.000 1.111 218 S CA -0.594 57.530 58.200 -0.126 0.000 0.887 218 S CB 1.444 64.504 63.200 -0.234 0.000 1.095 218 S HN 0.708 nan 8.310 nan 0.000 0.476 219 S N 1.772 117.429 115.700 -0.072 0.000 2.566 219 S HA 0.861 5.331 4.470 -0.001 0.000 0.298 219 S C -1.053 173.504 174.600 -0.070 0.000 1.083 219 S CA -0.678 57.504 58.200 -0.030 0.000 0.978 219 S CB 1.506 64.676 63.200 -0.050 0.000 1.073 219 S HN 0.917 nan 8.310 nan 0.000 0.491 220 E N 0.475 120.642 120.200 -0.055 0.000 2.390 220 E HA 0.372 4.721 4.350 -0.001 0.000 0.280 220 E C -1.768 174.753 176.600 -0.131 0.000 0.992 220 E CA -0.952 55.403 56.400 -0.075 0.000 0.790 220 E CB 0.428 30.113 29.700 -0.024 0.000 1.248 220 E HN 0.744 nan 8.360 nan 0.000 0.447 221 H N 0.818 119.787 119.070 -0.168 0.000 2.803 221 H HA 0.424 4.979 4.556 -0.001 0.000 0.330 221 H C 0.738 175.909 175.328 -0.261 0.000 1.057 221 H CA 1.037 56.964 56.048 -0.200 0.000 1.458 221 H CB 1.302 30.918 29.762 -0.243 0.000 1.470 221 H HN 0.662 nan 8.280 nan 0.000 0.560 222 G N 2.785 111.535 108.800 -0.083 0.000 2.525 222 G HA2 0.304 4.263 3.960 -0.001 0.000 0.287 222 G HA3 0.304 4.263 3.960 -0.001 0.000 0.287 222 G C -2.376 172.408 174.900 -0.193 0.000 1.350 222 G CA -1.551 43.474 45.100 -0.124 0.000 1.039 222 G HN 0.417 nan 8.290 nan 0.000 0.513 223 P HA 0.267 nan 4.420 nan 0.000 0.271 223 P C -0.596 176.742 177.300 0.064 0.000 1.218 223 P CA 0.039 63.129 63.100 -0.017 0.000 0.780 223 P CB 1.364 33.165 31.700 0.167 0.000 0.901 224 S N 1.751 117.545 115.700 0.156 0.000 2.652 224 S HA 0.472 4.942 4.470 -0.001 0.000 0.252 224 S C 0.721 175.519 174.600 0.329 0.000 1.219 224 S CA 0.017 58.386 58.200 0.282 0.000 1.151 224 S CB -0.569 62.760 63.200 0.216 0.000 1.080 224 S HN 0.818 nan 8.310 nan 0.000 0.481 225 G N 3.622 112.638 108.800 0.360 0.000 2.402 225 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.300 225 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.300 225 G C -0.170 174.865 174.900 0.225 0.000 0.987 225 G CA 1.216 46.451 45.100 0.225 0.000 0.881 225 G HN 0.807 nan 8.290 nan 0.000 0.512 226 E N -1.256 119.087 120.200 0.239 0.000 2.621 226 E HA 0.487 4.836 4.350 -0.001 0.000 0.263 226 E C 0.520 177.273 176.600 0.256 0.000 1.033 226 E CA -0.147 56.396 56.400 0.238 0.000 0.778 226 E CB 0.511 30.340 29.700 0.215 0.000 1.426 226 E HN 0.425 nan 8.360 nan 0.000 0.394 227 Q N 1.904 121.820 119.800 0.194 0.000 2.406 227 Q HA -0.242 4.097 4.340 -0.001 0.000 0.236 227 Q C -0.079 176.002 176.000 0.134 0.000 0.799 227 Q CA 1.315 57.204 55.803 0.144 0.000 1.286 227 Q CB -1.390 27.426 28.738 0.129 0.000 1.615 227 Q HN 1.369 nan 8.270 nan 0.000 0.621 228 G N -1.695 107.206 108.800 0.168 0.000 2.337 228 G HA2 0.149 4.108 3.960 -0.001 0.000 0.310 228 G HA3 0.149 4.108 3.960 -0.001 0.000 0.310 228 G C -1.681 173.378 174.900 0.265 0.000 1.534 228 G CA -0.293 44.904 45.100 0.161 0.000 0.982 228 G HN 0.206 nan 8.290 nan 0.000 0.672 229 Y N 0.500 120.888 120.300 0.147 0.000 2.593 229 Y HA 0.551 5.100 4.550 -0.001 0.000 0.330 229 Y C 1.529 177.599 175.900 0.283 0.000 1.223 229 Y CA 0.960 59.165 58.100 0.175 0.000 1.350 229 Y CB 1.325 39.872 38.460 0.145 0.000 1.499 229 Y HN 2.026 nan 8.280 nan 0.000 0.554 230 G N 0.642 109.259 108.800 -0.306 0.000 2.568 230 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.334 230 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.334 230 G C -0.327 174.708 174.900 0.224 0.000 1.348 230 G CA 0.819 45.878 45.100 -0.068 0.000 0.949 230 G HN 1.337 nan 8.290 nan 0.000 0.532 231 H N -0.345 118.828 119.070 0.172 0.000 2.839 231 H HA -0.109 4.447 4.556 -0.001 0.000 0.298 231 H C 0.414 175.871 175.328 0.215 0.000 1.224 231 H CA 0.966 57.172 56.048 0.264 0.000 1.144 231 H CB -1.886 27.960 29.762 0.141 0.000 1.372 231 H HN 0.647 nan 8.280 nan 0.000 0.408 232 D N 1.388 121.969 120.400 0.303 0.000 2.368 232 D HA 0.263 4.902 4.640 -0.001 0.000 0.240 232 D C 1.019 177.596 176.300 0.461 0.000 1.169 232 D CA 0.474 54.628 54.000 0.257 0.000 0.906 232 D CB 1.137 42.028 40.800 0.152 0.000 1.187 232 D HN 0.706 nan 8.370 nan 0.000 0.435 233 E N -1.529 118.886 120.200 0.357 0.000 2.458 233 E HA 0.610 4.959 4.350 -0.001 0.000 0.278 233 E C -1.541 175.250 176.600 0.318 0.000 1.004 233 E CA -1.034 55.583 56.400 0.362 0.000 0.823 233 E CB 1.441 31.284 29.700 0.237 0.000 1.396 233 E HN 0.066 nan 8.360 nan 0.000 0.463 234 V N 1.066 121.140 119.914 0.267 0.000 2.531 234 V HA 0.406 4.525 4.120 -0.001 0.000 0.301 234 V C -1.043 175.162 176.094 0.184 0.000 1.034 234 V CA -0.744 61.687 62.300 0.217 0.000 0.865 234 V CB 1.284 33.246 31.823 0.233 0.000 0.995 234 V HN 0.644 nan 8.190 nan 0.000 0.424 235 N N 2.969 121.732 118.700 0.105 0.000 2.335 235 N HA 0.671 5.410 4.740 -0.001 0.000 0.304 235 N C -1.234 174.234 175.510 -0.070 0.000 1.135 235 N CA -0.741 52.336 53.050 0.045 0.000 0.817 235 N CB 2.251 40.659 38.487 -0.132 0.000 1.294 235 N HN 0.539 nan 8.380 nan 0.000 0.497 236 L N 3.027 124.206 121.223 -0.073 0.000 2.264 236 L HA 0.455 4.794 4.340 -0.001 0.000 0.287 236 L C -1.209 175.602 176.870 -0.099 0.000 1.039 236 L CA -0.494 54.139 54.840 -0.345 0.000 0.829 236 L CB 0.070 41.993 42.059 -0.227 0.000 1.211 236 L HN 0.464 nan 8.230 nan 0.000 0.427 237 I N 6.647 127.110 120.570 -0.178 0.000 2.396 237 I HA 0.266 4.435 4.170 -0.001 0.000 0.289 237 I C 0.237 176.458 176.117 0.174 0.000 1.056 237 I CA -0.257 61.055 61.300 0.021 0.000 1.365 237 I CB 1.069 39.069 38.000 0.000 0.000 1.407 237 I HN 0.447 nan 8.210 nan 0.000 0.509 238 V N 5.379 125.445 119.914 0.253 0.000 2.715 238 V HA 0.648 4.768 4.120 -0.001 0.000 0.310 238 V C -2.669 173.378 176.094 -0.078 0.000 1.054 238 V CA -2.662 59.707 62.300 0.115 0.000 0.928 238 V CB 1.562 33.435 31.823 0.084 0.000 1.007 238 V HN 0.465 nan 8.190 nan 0.000 0.437 239 P HA 0.291 nan 4.420 nan 0.000 0.264 239 P C 1.029 178.102 177.300 -0.380 0.000 1.193 239 P CA 1.875 64.582 63.100 -0.656 0.000 0.763 239 P CB 0.701 32.175 31.700 -0.377 0.000 0.810 240 G N 2.284 110.847 108.800 -0.395 0.000 2.184 240 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.264 240 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.264 240 G C 0.671 175.592 174.900 0.035 0.000 0.975 240 G CA -0.133 44.816 45.100 -0.253 0.000 0.642 240 G HN 0.893 nan 8.290 nan 0.000 0.536 241 G N -0.236 108.588 108.800 0.040 0.000 2.432 241 G HA2 0.380 4.340 3.960 -0.001 0.000 0.239 241 G HA3 0.380 4.340 3.960 -0.001 0.000 0.239 241 G C -0.062 174.848 174.900 0.016 0.000 1.291 241 G CA 0.336 45.440 45.100 0.006 0.000 0.863 241 G HN 0.448 nan 8.290 nan 0.000 0.560 242 N N 1.128 119.705 118.700 -0.205 0.000 2.446 242 N HA 0.193 4.932 4.740 -0.001 0.000 0.265 242 N C -0.689 174.621 175.510 -0.333 0.000 0.975 242 N CA -0.643 52.356 53.050 -0.085 0.000 0.928 242 N CB 1.127 39.656 38.487 0.071 0.000 1.160 242 N HN 0.441 nan 8.380 nan 0.000 0.495 243 Y N 2.036 122.296 120.300 -0.067 0.000 2.596 243 Y HA 0.235 4.785 4.550 -0.001 0.000 0.316 243 Y C 1.838 177.731 175.900 -0.012 0.000 1.156 243 Y CA 0.381 58.448 58.100 -0.054 0.000 1.300 243 Y CB 0.116 38.475 38.460 -0.168 0.000 1.130 243 Y HN 0.834 nan 8.280 nan 0.000 0.518 244 G N -0.497 108.305 108.800 0.003 0.000 2.435 244 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.245 244 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.245 244 G C 0.474 175.247 174.900 -0.211 0.000 1.073 244 G CA 0.098 45.055 45.100 -0.238 0.000 0.638 244 G HN 0.518 nan 8.290 nan 0.000 0.521 245 W N 3.468 124.662 121.300 -0.176 0.000 2.264 245 W HA 0.404 5.063 4.660 -0.001 0.000 0.331 245 W C -1.518 174.912 176.519 -0.147 0.000 1.364 245 W CA -0.741 56.520 57.345 -0.140 0.000 1.253 245 W CB 1.151 30.574 29.460 -0.063 0.000 1.215 245 W HN 0.191 nan 8.180 nan 0.000 0.561 246 P HA 0.057 nan 4.420 nan 0.000 0.268 246 P C 1.050 177.919 177.300 -0.719 0.000 1.329 246 P CA 0.214 62.459 63.100 -1.426 0.000 0.899 246 P CB 0.345 31.011 31.700 -1.724 0.000 1.378 247 R N 0.040 120.209 120.500 -0.553 0.000 2.092 247 R HA 0.065 4.405 4.340 -0.001 0.000 0.231 247 R C 0.887 176.954 176.300 -0.388 0.000 1.119 247 R CA 1.000 56.809 56.100 -0.484 0.000 0.970 247 R CB -0.772 29.103 30.300 -0.707 0.000 0.864 247 R HN 0.165 nan 8.270 nan 0.000 0.440 248 V N 0.872 120.569 119.914 -0.362 0.000 2.735 248 V HA 0.392 4.511 4.120 -0.001 0.000 0.310 248 V C -0.279 175.777 176.094 -0.064 0.000 1.061 248 V CA -0.946 61.236 62.300 -0.197 0.000 0.913 248 V CB 2.630 34.350 31.823 -0.172 0.000 1.005 248 V HN -0.232 nan 8.190 nan 0.000 0.428 249 V N 3.349 123.221 119.914 -0.071 0.000 2.483 249 V HA 0.887 5.006 4.120 -0.001 0.000 0.297 249 V C 0.732 176.712 176.094 -0.189 0.000 1.027 249 V CA 0.697 62.967 62.300 -0.049 0.000 0.855 249 V CB 0.727 32.506 31.823 -0.072 0.000 0.995 249 V HN 1.465 nan 8.190 nan 0.000 0.424 250 G N 6.074 114.735 108.800 -0.231 0.000 2.498 250 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.251 250 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.251 250 G C -0.143 174.435 174.900 -0.538 0.000 1.170 250 G CA -0.177 44.540 45.100 -0.638 0.000 0.944 250 G HN 0.674 nan 8.290 nan 0.000 0.567 251 R N 0.458 120.629 120.500 -0.550 0.000 2.598 251 R HA 0.627 4.966 4.340 -0.001 0.000 0.279 251 R C 0.431 176.674 176.300 -0.094 0.000 0.984 251 R CA 0.119 56.090 56.100 -0.214 0.000 0.999 251 R CB 1.505 31.759 30.300 -0.077 0.000 1.114 251 R HN 1.167 nan 8.270 nan 0.000 0.493 252 G N -0.155 108.627 108.800 -0.031 0.000 2.727 252 G HA2 0.133 4.092 3.960 -0.001 0.000 0.289 252 G HA3 0.133 4.092 3.960 -0.001 0.000 0.289 252 G C -0.353 174.555 174.900 0.015 0.000 1.418 252 G CA -0.562 44.536 45.100 -0.002 0.000 0.818 252 G HN 0.515 nan 8.290 nan 0.000 0.486 253 N N 0.085 118.795 118.700 0.017 0.000 2.280 253 N HA 0.060 4.799 4.740 -0.001 0.000 0.192 253 N C -0.522 174.991 175.510 0.005 0.000 1.109 253 N CA 0.022 53.079 53.050 0.011 0.000 0.855 253 N CB 0.966 39.458 38.487 0.008 0.000 0.974 253 N HN 0.432 nan 8.380 nan 0.000 0.482 254 D N 2.363 122.777 120.400 0.023 0.000 2.336 254 D HA 0.098 4.737 4.640 -0.001 0.000 0.249 254 D C -1.238 175.027 176.300 -0.059 0.000 1.213 254 D CA -1.804 52.197 54.000 0.001 0.000 0.870 254 D CB 1.733 42.594 40.800 0.101 0.000 1.076 254 D HN 0.085 nan 8.370 nan 0.000 0.483 255 P HA -0.099 nan 4.420 nan 0.000 0.222 255 P C 1.074 178.248 177.300 -0.210 0.000 1.147 255 P CA 0.519 63.547 63.100 -0.119 0.000 0.790 255 P CB 0.499 32.142 31.700 -0.095 0.000 0.780 256 R N -1.278 119.004 120.500 -0.363 0.000 2.152 256 R HA -0.058 4.282 4.340 -0.001 0.000 0.232 256 R C 0.321 176.210 176.300 -0.685 0.000 1.117 256 R CA 0.935 56.680 56.100 -0.591 0.000 0.981 256 R CB -0.355 29.408 30.300 -0.896 0.000 0.870 256 R HN 0.309 nan 8.270 nan 0.000 0.451 257 Y N 0.416 120.649 120.300 -0.111 0.000 2.335 257 Y HA 0.354 4.903 4.550 -0.001 0.000 0.338 257 Y C 0.007 175.803 175.900 -0.174 0.000 0.977 257 Y CA -1.285 56.723 58.100 -0.154 0.000 1.114 257 Y CB 0.977 39.372 38.460 -0.109 0.000 1.182 257 Y HN -0.278 nan 8.280 nan 0.000 0.463 258 R N 2.486 122.884 120.500 -0.170 0.000 2.340 258 R HA 0.189 4.529 4.340 -0.001 0.000 0.300 258 R C -0.811 175.478 176.300 -0.019 0.000 1.069 258 R CA -0.657 55.335 56.100 -0.180 0.000 0.984 258 R CB 0.538 30.577 30.300 -0.434 0.000 1.003 258 R HN 0.604 nan 8.270 nan 0.000 0.459 259 D N 4.145 124.571 120.400 0.044 0.000 2.357 259 D HA 0.129 4.768 4.640 -0.001 0.000 0.242 259 D C -1.877 174.519 176.300 0.160 0.000 1.153 259 D CA -1.239 52.807 54.000 0.077 0.000 0.918 259 D CB 0.598 41.433 40.800 0.058 0.000 1.181 259 D HN 0.278 nan 8.370 nan 0.000 0.435 260 P HA 0.033 nan 4.420 nan 0.000 0.276 260 P C 0.808 178.239 177.300 0.219 0.000 1.244 260 P CA -0.541 62.684 63.100 0.208 0.000 0.801 260 P CB 1.063 32.873 31.700 0.183 0.000 1.006 261 L N 1.865 123.228 121.223 0.234 0.000 2.141 261 L HA 0.067 4.406 4.340 -0.001 0.000 0.209 261 L C 0.269 177.297 176.870 0.264 0.000 1.094 261 L CA 1.694 56.689 54.840 0.258 0.000 0.763 261 L CB -0.711 41.533 42.059 0.308 0.000 0.908 261 L HN 0.446 nan 8.230 nan 0.000 0.437 262 Y N -0.803 119.520 120.300 0.040 0.000 2.565 262 Y HA 0.449 4.998 4.550 -0.001 0.000 0.330 262 Y C -1.431 174.368 175.900 -0.168 0.000 1.150 262 Y CA -1.791 56.208 58.100 -0.169 0.000 1.055 262 Y CB 1.314 39.537 38.460 -0.396 0.000 1.337 262 Y HN 0.044 nan 8.280 nan 0.000 0.457 263 F N 1.681 121.002 119.950 -1.048 0.000 2.631 263 F HA 0.644 5.171 4.527 -0.001 0.000 0.308 263 F C -2.215 173.047 175.800 -0.897 0.000 1.097 263 F CA -1.804 55.804 58.000 -0.654 0.000 0.952 263 F CB 1.308 40.171 39.000 -0.229 0.000 1.307 263 F HN 0.403 nan 8.300 nan 0.000 0.450 264 W N 3.974 125.160 121.300 -0.190 0.000 2.288 264 W HA 0.266 4.926 4.660 -0.001 0.000 0.325 264 W C -2.047 174.321 176.519 -0.251 0.000 1.019 264 W CA -1.659 55.533 57.345 -0.255 0.000 1.403 264 W CB 1.379 30.820 29.460 -0.031 0.000 1.226 264 W HN 0.422 nan 8.180 nan 0.000 0.391 265 P HA -0.204 nan 4.420 nan 0.000 0.216 265 P C 0.737 177.945 177.300 -0.155 0.000 1.153 265 P CA 1.828 64.648 63.100 -0.466 0.000 0.858 265 P CB 0.161 31.705 31.700 -0.260 0.000 0.789 266 Q N 1.728 121.534 119.800 0.010 0.000 2.295 266 Q HA 0.341 4.680 4.340 -0.001 0.000 0.259 266 Q C 0.233 176.319 176.000 0.144 0.000 0.976 266 Q CA -0.446 55.425 55.803 0.114 0.000 0.923 266 Q CB 0.045 28.855 28.738 0.121 0.000 1.185 266 Q HN -0.013 nan 8.270 nan 0.000 0.410 267 G N 2.514 111.360 108.800 0.076 0.000 2.441 267 G HA2 0.304 4.264 3.960 -0.001 0.000 0.243 267 G HA3 0.304 4.264 3.960 -0.001 0.000 0.243 267 G C -1.326 173.581 174.900 0.012 0.000 1.281 267 G CA -0.524 44.570 45.100 -0.011 0.000 0.854 267 G HN 0.673 nan 8.290 nan 0.000 0.560 268 F N 3.691 123.494 119.950 -0.246 0.000 2.660 268 F HA 0.424 4.951 4.527 -0.001 0.000 0.352 268 F C -2.289 173.224 175.800 -0.479 0.000 1.257 268 F CA -2.620 55.071 58.000 -0.515 0.000 1.200 268 F CB 1.941 40.221 39.000 -1.198 0.000 1.473 268 F HN 0.200 nan 8.300 nan 0.000 0.561 269 P HA 0.063 nan 4.420 nan 0.000 0.257 269 P C -2.597 174.257 177.300 -0.743 0.000 1.189 269 P CA -0.447 62.344 63.100 -0.515 0.000 0.780 269 P CB 0.160 31.711 31.700 -0.248 0.000 0.772 270 P HA 0.228 nan 4.420 nan 0.000 0.287 270 P C 0.111 177.114 177.300 -0.495 0.000 1.270 270 P CA -0.191 62.577 63.100 -0.553 0.000 0.844 270 P CB 1.924 33.440 31.700 -0.308 0.000 1.068 271 G N 1.831 110.425 108.800 -0.344 0.000 3.182 271 G HA2 0.141 4.100 3.960 -0.001 0.000 0.167 271 G HA3 0.141 4.100 3.960 -0.001 0.000 0.167 271 G C 0.170 174.907 174.900 -0.271 0.000 1.537 271 G CA -0.091 44.818 45.100 -0.317 0.000 1.046 271 G HN 0.542 nan 8.290 nan 0.000 0.580 272 N N -0.772 117.770 118.700 -0.264 0.000 2.364 272 N HA 0.472 5.211 4.740 -0.001 0.000 0.264 272 N C -0.560 174.861 175.510 -0.149 0.000 1.263 272 N CA -0.324 52.607 53.050 -0.198 0.000 0.959 272 N CB 0.755 39.131 38.487 -0.184 0.000 1.204 272 N HN 0.331 nan 8.380 nan 0.000 0.550 273 L N -2.389 118.754 121.223 -0.133 0.000 2.415 273 L HA 1.005 5.344 4.340 -0.001 0.000 0.256 273 L C -1.029 175.751 176.870 -0.150 0.000 1.010 273 L CA -1.704 53.053 54.840 -0.139 0.000 0.826 273 L CB 0.742 42.705 42.059 -0.160 0.000 1.405 273 L HN 0.540 nan 8.230 nan 0.000 0.410 274 A N 0.209 122.922 122.820 -0.180 0.000 2.604 274 A HA 0.807 5.126 4.320 -0.001 0.000 0.295 274 A C -1.754 175.715 177.584 -0.193 0.000 1.067 274 A CA -0.384 51.572 52.037 -0.134 0.000 0.683 274 A CB 0.924 19.894 19.000 -0.051 0.000 1.281 274 A HN 0.506 nan 8.150 nan 0.000 0.407 275 F N 1.008 120.946 119.950 -0.021 0.000 2.420 275 F HA 0.625 5.152 4.527 -0.001 0.000 0.352 275 F C -0.271 175.583 175.800 0.089 0.000 1.108 275 F CA 0.313 58.288 58.000 -0.041 0.000 1.162 275 F CB 1.189 40.070 39.000 -0.199 0.000 1.118 275 F HN 0.454 nan 8.300 nan 0.000 0.510 276 F N 3.921 123.916 119.950 0.075 0.000 2.607 276 F HA 0.441 4.968 4.527 -0.001 0.000 0.322 276 F C 0.036 175.860 175.800 0.041 0.000 1.176 276 F CA -1.339 56.621 58.000 -0.066 0.000 0.977 276 F CB 0.973 39.715 39.000 -0.431 0.000 1.242 276 F HN 0.532 nan 8.300 nan 0.000 0.465 277 R N 4.045 124.286 120.500 -0.431 0.000 3.422 277 R HA -0.183 4.157 4.340 -0.001 0.000 0.267 277 R C 1.012 177.247 176.300 -0.108 0.000 1.074 277 R CA 0.935 56.820 56.100 -0.358 0.000 0.718 277 R CB -1.879 28.094 30.300 -0.545 0.000 1.157 277 R HN 1.654 nan 8.270 nan 0.000 0.440 278 G N -1.098 107.670 108.800 -0.053 0.000 2.184 278 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.264 278 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.264 278 G C -0.072 174.842 174.900 0.023 0.000 0.975 278 G CA 0.692 45.779 45.100 -0.022 0.000 0.642 278 G HN 0.521 nan 8.290 nan 0.000 0.536 279 D N -0.669 119.781 120.400 0.083 0.000 2.374 279 D HA 0.589 5.228 4.640 -0.001 0.000 0.239 279 D C -0.474 175.820 176.300 -0.010 0.000 0.991 279 D CA -0.667 53.340 54.000 0.011 0.000 0.960 279 D CB 1.895 42.653 40.800 -0.071 0.000 1.284 279 D HN 0.127 nan 8.370 nan 0.000 0.512 280 L N 1.813 122.863 121.223 -0.288 0.000 2.265 280 L HA 0.315 4.655 4.340 -0.001 0.000 0.289 280 L C -1.436 175.214 176.870 -0.367 0.000 1.033 280 L CA -0.397 54.115 54.840 -0.547 0.000 0.814 280 L CB 0.068 41.657 42.059 -0.784 0.000 1.203 280 L HN 0.247 nan 8.230 nan 0.000 0.423 281 Y N 3.942 124.055 120.300 -0.311 0.000 2.323 281 Y HA 0.612 5.162 4.550 -0.001 0.000 0.331 281 Y C -0.059 175.728 175.900 -0.190 0.000 1.092 281 Y CA -0.703 57.281 58.100 -0.193 0.000 1.150 281 Y CB 1.813 40.188 38.460 -0.141 0.000 1.200 281 Y HN 0.274 nan 8.280 nan 0.000 0.472 282 V N 3.388 123.291 119.914 -0.019 0.000 2.443 282 V HA 0.550 4.670 4.120 -0.001 0.000 0.293 282 V C -0.174 175.948 176.094 0.046 0.000 1.021 282 V CA -1.194 61.105 62.300 -0.002 0.000 0.848 282 V CB 1.298 33.150 31.823 0.048 0.000 0.998 282 V HN 0.905 nan 8.190 nan 0.000 0.424 283 A N 3.569 126.376 122.820 -0.021 0.000 2.440 283 A HA 0.670 4.990 4.320 -0.001 0.000 0.251 283 A C 0.685 178.200 177.584 -0.115 0.000 1.089 283 A CA 0.409 52.411 52.037 -0.057 0.000 0.779 283 A CB 0.384 19.302 19.000 -0.136 0.000 1.022 283 A HN 1.155 nan 8.150 nan 0.000 0.492 284 G N 1.276 109.986 108.800 -0.149 0.000 2.417 284 G HA2 0.489 4.449 3.960 -0.001 0.000 0.320 284 G HA3 0.489 4.449 3.960 -0.001 0.000 0.320 284 G C 0.441 175.038 174.900 -0.505 0.000 1.204 284 G CA -0.555 44.132 45.100 -0.688 0.000 0.923 284 G HN 0.651 nan 8.290 nan 0.000 0.466 285 L N 1.655 122.552 121.223 -0.545 0.000 2.062 285 L HA 0.160 4.500 4.340 -0.001 0.000 0.202 285 L C 2.920 179.630 176.870 -0.268 0.000 1.079 285 L CA 0.638 55.287 54.840 -0.318 0.000 0.755 285 L CB -0.121 41.805 42.059 -0.222 0.000 0.913 285 L HN 0.582 nan 8.230 nan 0.000 0.445 286 R N 0.067 120.381 120.500 -0.310 0.000 2.127 286 R HA -0.040 4.299 4.340 -0.001 0.000 0.217 286 R C 2.038 178.217 176.300 -0.201 0.000 1.074 286 R CA 0.994 56.978 56.100 -0.194 0.000 0.991 286 R CB -0.221 29.991 30.300 -0.147 0.000 0.895 286 R HN 0.351 nan 8.270 nan 0.000 0.450 287 G N -0.052 108.527 108.800 -0.369 0.000 2.598 287 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.215 287 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.215 287 G C 0.021 174.886 174.900 -0.057 0.000 1.131 287 G CA 0.086 45.080 45.100 -0.177 0.000 0.785 287 G HN 0.481 nan 8.290 nan 0.000 0.539 288 Q N -1.224 118.502 119.800 -0.124 0.000 2.439 288 Q HA -0.143 4.196 4.340 -0.001 0.000 0.325 288 Q C 0.120 176.138 176.000 0.030 0.000 1.372 288 Q CA 0.194 55.971 55.803 -0.043 0.000 0.909 288 Q CB -1.768 26.959 28.738 -0.018 0.000 1.167 288 Q HN 0.784 nan 8.270 nan 0.000 0.418 289 A N -0.001 122.855 122.820 0.060 0.000 2.610 289 A HA 0.751 5.071 4.320 -0.001 0.000 0.291 289 A C -1.874 175.794 177.584 0.140 0.000 1.086 289 A CA -0.807 51.300 52.037 0.117 0.000 0.677 289 A CB 1.436 20.519 19.000 0.140 0.000 1.278 289 A HN 0.212 nan 8.150 nan 0.000 0.414 290 L N 1.433 122.705 121.223 0.081 0.000 2.280 290 L HA 0.688 5.027 4.340 -0.001 0.000 0.287 290 L C -1.118 175.761 176.870 0.014 0.000 1.023 290 L CA -0.214 54.665 54.840 0.064 0.000 0.819 290 L CB 0.562 42.648 42.059 0.044 0.000 1.212 290 L HN 0.605 nan 8.230 nan 0.000 0.420 291 L N 4.776 125.963 121.223 -0.060 0.000 2.343 291 L HA 0.597 4.937 4.340 -0.001 0.000 0.275 291 L C 0.089 176.772 176.870 -0.311 0.000 1.056 291 L CA -0.724 53.990 54.840 -0.209 0.000 0.804 291 L CB 1.438 43.273 42.059 -0.375 0.000 1.203 291 L HN 0.607 nan 8.230 nan 0.000 0.440 292 R N 2.371 122.619 120.500 -0.420 0.000 2.343 292 R HA 0.518 4.857 4.340 -0.001 0.000 0.320 292 R C -1.656 174.365 176.300 -0.465 0.000 0.956 292 R CA -0.796 54.884 56.100 -0.700 0.000 0.836 292 R CB 1.092 30.967 30.300 -0.708 0.000 1.151 292 R HN 0.397 nan 8.270 nan 0.000 0.450 293 L N 5.165 126.116 121.223 -0.453 0.000 2.265 293 L HA 0.321 4.660 4.340 -0.001 0.000 0.289 293 L C -0.492 176.203 176.870 -0.292 0.000 1.033 293 L CA -0.456 54.161 54.840 -0.372 0.000 0.814 293 L CB 1.854 43.690 42.059 -0.370 0.000 1.203 293 L HN 0.351 nan 8.230 nan 0.000 0.423 294 V N 5.477 125.255 119.914 -0.227 0.000 2.408 294 V HA 0.335 4.455 4.120 -0.001 0.000 0.267 294 V C 0.367 176.420 176.094 -0.067 0.000 1.047 294 V CA -0.468 61.754 62.300 -0.130 0.000 0.937 294 V CB 0.763 32.527 31.823 -0.099 0.000 0.999 294 V HN 0.486 nan 8.190 nan 0.000 0.472 295 L N 4.440 125.660 121.223 -0.005 0.000 2.344 295 L HA 0.724 5.064 4.340 -0.001 0.000 0.272 295 L C -0.001 177.018 176.870 0.248 0.000 1.035 295 L CA -0.419 54.493 54.840 0.120 0.000 0.807 295 L CB 1.600 43.703 42.059 0.074 0.000 1.237 295 L HN 0.661 nan 8.230 nan 0.000 0.442 296 E N 0.765 121.170 120.200 0.342 0.000 2.275 296 E HA 0.655 5.005 4.350 -0.001 0.000 0.270 296 E C -0.583 176.180 176.600 0.272 0.000 0.882 296 E CA -0.242 56.324 56.400 0.276 0.000 0.758 296 E CB 2.237 32.017 29.700 0.134 0.000 1.195 296 E HN 0.778 nan 8.360 nan 0.000 0.419 297 G N 3.092 111.924 108.800 0.053 0.000 2.291 297 G HA2 0.096 4.055 3.960 -0.001 0.000 0.249 297 G HA3 0.096 4.055 3.960 -0.001 0.000 0.249 297 G C -1.280 173.079 174.900 -0.902 0.000 1.340 297 G CA -0.084 44.795 45.100 -0.369 0.000 1.017 297 G HN 0.702 nan 8.290 nan 0.000 0.470 298 E N -1.036 118.370 120.200 -1.323 0.000 2.456 298 E HA 0.613 4.963 4.350 -0.001 0.000 0.278 298 E C -0.267 175.628 176.600 -1.174 0.000 1.034 298 E CA -1.113 54.620 56.400 -1.111 0.000 0.846 298 E CB 1.369 30.784 29.700 -0.475 0.000 1.460 298 E HN 0.617 nan 8.360 nan 0.000 0.463 299 R N -0.213 120.008 120.500 -0.466 0.000 2.504 299 R HA 0.123 4.463 4.340 -0.001 0.000 0.291 299 R C 0.871 177.070 176.300 -0.169 0.000 0.974 299 R CA 2.021 58.044 56.100 -0.129 0.000 1.077 299 R CB -0.481 29.817 30.300 -0.004 0.000 0.926 299 R HN 0.888 nan 8.270 nan 0.000 0.407 300 G N 3.899 112.676 108.800 -0.040 0.000 2.184 300 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.264 300 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.264 300 G C 0.258 175.110 174.900 -0.079 0.000 0.975 300 G CA 0.266 45.356 45.100 -0.018 0.000 0.642 300 G HN 0.601 nan 8.290 nan 0.000 0.536 301 R N -0.800 119.533 120.500 -0.278 0.000 2.638 301 R HA 0.298 4.638 4.340 -0.001 0.000 0.269 301 R C -0.849 175.298 176.300 -0.256 0.000 1.393 301 R CA -0.466 55.497 56.100 -0.229 0.000 1.531 301 R CB 0.026 30.192 30.300 -0.223 0.000 1.327 301 R HN 0.350 nan 8.270 nan 0.000 0.709 302 W N 1.771 123.130 121.300 0.099 0.000 2.509 302 W HA 0.509 5.169 4.660 -0.000 0.000 0.351 302 W C 0.852 177.445 176.519 0.124 0.000 1.107 302 W CA -0.669 56.756 57.345 0.134 0.000 1.264 302 W CB 1.154 30.761 29.460 0.245 0.000 1.312 302 W HN 0.084 nan 8.180 nan 0.000 0.608 303 R N -0.283 120.457 120.500 0.401 0.000 2.663 303 R HA 0.667 5.006 4.340 -0.001 0.000 0.267 303 R C -2.085 174.329 176.300 0.190 0.000 1.038 303 R CA -0.983 55.265 56.100 0.246 0.000 0.886 303 R CB 0.923 31.318 30.300 0.158 0.000 1.249 303 R HN 0.254 nan 8.270 nan 0.000 0.463 304 V N 4.082 124.064 119.914 0.114 0.000 2.408 304 V HA 0.129 4.248 4.120 -0.001 0.000 0.267 304 V C 1.541 177.625 176.094 -0.017 0.000 1.047 304 V CA -0.391 61.900 62.300 -0.015 0.000 0.937 304 V CB 1.003 32.694 31.823 -0.219 0.000 0.999 304 V HN 0.721 nan 8.190 nan 0.000 0.472 305 L N 4.673 125.882 121.223 -0.022 0.000 2.023 305 L HA 0.089 4.429 4.340 -0.001 0.000 0.205 305 L C 1.179 178.015 176.870 -0.057 0.000 1.073 305 L CA 1.372 56.201 54.840 -0.018 0.000 0.745 305 L CB -0.039 42.016 42.059 -0.005 0.000 0.900 305 L HN 0.776 nan 8.230 nan 0.000 0.435 306 R N -1.881 118.554 120.500 -0.107 0.000 2.710 306 R HA 0.611 4.951 4.340 -0.001 0.000 0.270 306 R C -1.707 174.468 176.300 -0.209 0.000 1.021 306 R CA -0.869 55.154 56.100 -0.129 0.000 0.889 306 R CB 1.787 32.035 30.300 -0.087 0.000 1.243 306 R HN -0.277 nan 8.270 nan 0.000 0.464 307 V N 1.304 121.094 119.914 -0.207 0.000 2.495 307 V HA 0.452 4.571 4.120 -0.001 0.000 0.298 307 V C -0.484 175.512 176.094 -0.162 0.000 1.031 307 V CA -0.619 61.537 62.300 -0.240 0.000 0.871 307 V CB 1.596 33.267 31.823 -0.252 0.000 0.988 307 V HN 0.779 nan 8.190 nan 0.000 0.432 308 E N 1.645 121.736 120.200 -0.181 0.000 2.312 308 E HA 0.506 4.856 4.350 -0.001 0.000 0.267 308 E C -1.079 175.438 176.600 -0.139 0.000 0.894 308 E CA -0.882 55.437 56.400 -0.134 0.000 0.773 308 E CB 2.269 31.898 29.700 -0.119 0.000 1.241 308 E HN 0.547 nan 8.360 nan 0.000 0.432 309 T N 1.331 115.833 114.554 -0.087 0.000 2.749 309 T HA 0.281 4.631 4.350 -0.001 0.000 0.295 309 T C 0.588 175.273 174.700 -0.025 0.000 0.936 309 T CA -0.153 61.911 62.100 -0.061 0.000 1.060 309 T CB 1.071 69.922 68.868 -0.028 0.000 0.904 309 T HN 0.599 nan 8.240 nan 0.000 0.500 310 A N 3.724 126.541 122.820 -0.004 0.000 2.115 310 A HA 0.535 4.855 4.320 -0.001 0.000 0.211 310 A C 0.316 177.942 177.584 0.069 0.000 1.169 310 A CA 0.268 52.346 52.037 0.068 0.000 0.787 310 A CB 0.184 19.305 19.000 0.201 0.000 0.858 310 A HN 0.574 nan 8.150 nan 0.000 0.474 311 L N -0.406 120.851 121.223 0.056 0.000 2.545 311 L HA 0.613 4.952 4.340 -0.001 0.000 0.258 311 L C -0.919 176.020 176.870 0.114 0.000 0.942 311 L CA 0.408 55.289 54.840 0.068 0.000 0.855 311 L CB 2.188 44.236 42.059 -0.017 0.000 1.374 311 L HN 0.277 nan 8.230 nan 0.000 0.411 312 S N 1.615 117.433 115.700 0.198 0.000 2.567 312 S HA 0.797 5.266 4.470 -0.001 0.000 0.270 312 S C 0.093 174.806 174.600 0.189 0.000 1.152 312 S CA -0.040 58.265 58.200 0.174 0.000 0.835 312 S CB 1.451 64.702 63.200 0.084 0.000 1.115 312 S HN 2.137 nan 8.310 nan 0.000 0.459 313 G N -0.102 108.736 108.800 0.063 0.000 2.144 313 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.218 313 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.218 313 G C -0.050 174.617 174.900 -0.390 0.000 0.988 313 G CA 0.245 45.250 45.100 -0.160 0.000 0.659 313 G HN 0.888 nan 8.290 nan 0.000 0.522 314 F N 0.902 120.834 119.950 -0.030 0.000 2.706 314 F HA 0.486 5.013 4.527 -0.001 0.000 0.313 314 F C 1.670 177.444 175.800 -0.043 0.000 1.096 314 F CA 0.841 58.818 58.000 -0.037 0.000 1.219 314 F CB 1.007 39.981 39.000 -0.044 0.000 1.051 314 F HN 0.857 nan 8.300 nan 0.000 0.568 315 G N 1.136 109.984 108.800 0.080 0.000 2.615 315 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.218 315 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.218 315 G C -0.436 174.472 174.900 0.012 0.000 1.339 315 G CA -1.134 43.983 45.100 0.028 0.000 0.884 315 G HN 0.185 nan 8.290 nan 0.000 0.559 316 R N -0.396 120.089 120.500 -0.024 0.000 2.489 316 R HA 0.445 4.784 4.340 -0.001 0.000 0.287 316 R C 0.044 176.299 176.300 -0.075 0.000 1.053 316 R CA 0.163 56.222 56.100 -0.068 0.000 1.036 316 R CB 0.165 30.420 30.300 -0.074 0.000 0.966 316 R HN 0.411 nan 8.270 nan 0.000 0.432 317 L N 3.431 124.586 121.223 -0.114 0.000 2.325 317 L HA 0.408 4.747 4.340 -0.001 0.000 0.281 317 L C 1.108 177.868 176.870 -0.183 0.000 1.004 317 L CA -0.467 54.298 54.840 -0.125 0.000 0.823 317 L CB 1.845 43.842 42.059 -0.103 0.000 1.236 317 L HN 0.695 nan 8.230 nan 0.000 0.415 318 R N 1.279 121.656 120.500 -0.205 0.000 2.140 318 R HA 0.099 4.438 4.340 -0.001 0.000 0.200 318 R C 0.331 176.438 176.300 -0.322 0.000 1.069 318 R CA 0.120 56.041 56.100 -0.297 0.000 1.088 318 R CB 0.670 30.750 30.300 -0.367 0.000 1.012 318 R HN 0.629 nan 8.270 nan 0.000 0.500 319 E N 0.374 120.421 120.200 -0.255 0.000 2.248 319 E HA 0.352 4.701 4.350 -0.001 0.000 0.272 319 E C -1.681 174.836 176.600 -0.137 0.000 1.008 319 E CA -0.624 55.654 56.400 -0.204 0.000 0.856 319 E CB 2.013 31.623 29.700 -0.149 0.000 1.120 319 E HN -0.055 nan 8.360 nan 0.000 0.397 320 V N 4.279 124.131 119.914 -0.104 0.000 2.697 320 V HA 0.418 4.537 4.120 -0.001 0.000 0.296 320 V C -1.915 174.155 176.094 -0.039 0.000 1.140 320 V CA -0.186 62.061 62.300 -0.087 0.000 0.921 320 V CB 1.313 33.064 31.823 -0.119 0.000 1.036 320 V HN 0.826 nan 8.190 nan 0.000 0.438 321 Q N 3.939 123.752 119.800 0.022 0.000 2.377 321 Q HA 0.584 4.923 4.340 -0.001 0.000 0.279 321 Q C -1.512 174.531 176.000 0.072 0.000 1.049 321 Q CA -0.818 55.039 55.803 0.091 0.000 0.825 321 Q CB 2.966 31.846 28.738 0.237 0.000 1.401 321 Q HN 0.640 nan 8.270 nan 0.000 0.404 322 V N 1.473 121.401 119.914 0.023 0.000 2.461 322 V HA 0.397 4.517 4.120 -0.001 0.000 0.275 322 V C 0.677 176.666 176.094 -0.174 0.000 1.047 322 V CA -0.169 62.115 62.300 -0.027 0.000 0.955 322 V CB 0.896 32.756 31.823 0.062 0.000 0.988 322 V HN 0.851 nan 8.190 nan 0.000 0.471 323 G N 5.022 113.668 108.800 -0.257 0.000 2.562 323 G HA2 0.396 4.356 3.960 -0.001 0.000 0.275 323 G HA3 0.396 4.356 3.960 -0.001 0.000 0.275 323 G C -1.714 172.904 174.900 -0.469 0.000 1.196 323 G CA -1.095 43.474 45.100 -0.885 0.000 0.908 323 G HN 0.601 nan 8.290 nan 0.000 0.524 324 P HA -0.059 nan 4.420 nan 0.000 0.219 324 P C 0.975 178.214 177.300 -0.101 0.000 1.146 324 P CA 1.362 64.338 63.100 -0.207 0.000 0.808 324 P CB 0.155 31.763 31.700 -0.153 0.000 0.779 325 D N -2.081 118.273 120.400 -0.077 0.000 2.363 325 D HA 0.068 4.707 4.640 -0.001 0.000 0.226 325 D C 1.488 177.794 176.300 0.009 0.000 1.020 325 D CA 0.809 54.806 54.000 -0.006 0.000 0.892 325 D CB -1.045 39.780 40.800 0.042 0.000 0.900 325 D HN 0.203 nan 8.370 nan 0.000 0.531 326 G N -0.642 108.163 108.800 0.007 0.000 2.176 326 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.253 326 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.253 326 G C 0.467 175.465 174.900 0.163 0.000 0.979 326 G CA 0.154 45.291 45.100 0.062 0.000 0.641 326 G HN 0.827 nan 8.290 nan 0.000 0.530 327 A N -0.490 122.379 122.820 0.083 0.000 2.286 327 A HA 0.815 5.135 4.320 -0.001 0.000 0.286 327 A C 0.004 177.476 177.584 -0.187 0.000 1.097 327 A CA -0.170 51.857 52.037 -0.017 0.000 0.821 327 A CB 1.111 20.013 19.000 -0.163 0.000 1.076 327 A HN 1.354 nan 8.150 nan 0.000 0.490 328 L N 1.262 122.133 121.223 -0.586 0.000 2.272 328 L HA 0.534 4.874 4.340 -0.001 0.000 0.289 328 L C -1.332 175.218 176.870 -0.533 0.000 1.032 328 L CA -0.021 54.341 54.840 -0.796 0.000 0.810 328 L CB 0.282 41.373 42.059 -1.612 0.000 1.205 328 L HN 0.584 nan 8.230 nan 0.000 0.422 329 Y N 3.952 124.097 120.300 -0.258 0.000 2.342 329 Y HA 0.682 5.232 4.550 -0.001 0.000 0.334 329 Y C -0.099 175.706 175.900 -0.159 0.000 1.067 329 Y CA -0.526 57.501 58.100 -0.123 0.000 1.128 329 Y CB 1.870 40.399 38.460 0.114 0.000 1.200 329 Y HN 0.318 nan 8.280 nan 0.000 0.464 330 V N 1.825 121.700 119.914 -0.064 0.000 2.925 330 V HA 0.573 4.692 4.120 -0.001 0.000 0.311 330 V C -0.434 175.600 176.094 -0.100 0.000 1.104 330 V CA -0.940 61.291 62.300 -0.114 0.000 0.954 330 V CB 2.467 34.174 31.823 -0.193 0.000 1.022 330 V HN 0.838 nan 8.190 nan 0.000 0.427 331 T N -0.785 113.706 114.554 -0.105 0.000 2.908 331 T HA 0.743 5.092 4.350 -0.001 0.000 0.290 331 T C -0.198 174.441 174.700 -0.102 0.000 1.034 331 T CA -0.414 61.628 62.100 -0.097 0.000 1.010 331 T CB 1.840 70.654 68.868 -0.090 0.000 1.068 331 T HN 0.907 nan 8.240 nan 0.000 0.481 332 T N -1.068 113.442 114.554 -0.073 0.000 2.934 332 T HA 0.559 4.908 4.350 -0.001 0.000 0.283 332 T C 0.570 175.237 174.700 -0.056 0.000 1.005 332 T CA -0.715 61.354 62.100 -0.052 0.000 1.041 332 T CB 1.571 70.435 68.868 -0.007 0.000 1.042 332 T HN 0.664 nan 8.240 nan 0.000 0.505 333 S N 0.070 115.737 115.700 -0.056 0.000 2.819 333 S HA 0.191 4.661 4.470 -0.001 0.000 0.249 333 S C 1.152 175.737 174.600 -0.026 0.000 1.030 333 S CA -0.569 57.601 58.200 -0.049 0.000 1.052 333 S CB -0.732 62.416 63.200 -0.086 0.000 1.017 333 S HN 0.778 nan 8.310 nan 0.000 0.576 334 N N 1.374 120.063 118.700 -0.019 0.000 2.322 334 N HA -0.113 4.626 4.740 -0.001 0.000 0.189 334 N C 1.314 176.820 175.510 -0.007 0.000 1.012 334 N CA 0.960 54.002 53.050 -0.012 0.000 0.880 334 N CB -0.043 38.440 38.487 -0.007 0.000 0.967 334 N HN 0.341 nan 8.380 nan 0.000 0.439 335 R N 0.460 120.958 120.500 -0.003 0.000 2.466 335 R HA 0.022 4.362 4.340 -0.001 0.000 0.279 335 R C 0.081 176.386 176.300 0.009 0.000 0.976 335 R CA 0.125 56.225 56.100 0.000 0.000 1.081 335 R CB 0.226 30.525 30.300 -0.002 0.000 1.215 335 R HN 0.370 nan 8.270 nan 0.000 0.546 336 D N -0.466 119.943 120.400 0.014 0.000 2.336 336 D HA 0.038 4.678 4.640 -0.001 0.000 0.229 336 D C 1.221 177.537 176.300 0.027 0.000 1.061 336 D CA 0.628 54.647 54.000 0.032 0.000 0.875 336 D CB 0.291 41.119 40.800 0.046 0.000 0.904 336 D HN 0.201 nan 8.370 nan 0.000 0.525 337 G N 0.566 109.375 108.800 0.015 0.000 2.175 337 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.244 337 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.244 337 G C 1.020 175.927 174.900 0.011 0.000 0.982 337 G CA 0.034 45.142 45.100 0.013 0.000 0.641 337 G HN 0.446 nan 8.290 nan 0.000 0.527 338 R N 0.104 120.610 120.500 0.009 0.000 2.596 338 R HA 0.486 4.826 4.340 -0.001 0.000 0.369 338 R C 1.054 177.352 176.300 -0.003 0.000 1.042 338 R CA 0.431 56.535 56.100 0.006 0.000 1.120 338 R CB 1.037 31.342 30.300 0.008 0.000 1.353 338 R HN 0.484 nan 8.270 nan 0.000 0.564 339 G N -0.159 108.638 108.800 -0.005 0.000 3.086 339 G HA2 0.306 4.265 3.960 -0.001 0.000 0.282 339 G HA3 0.306 4.265 3.960 -0.001 0.000 0.282 339 G C -1.332 173.563 174.900 -0.008 0.000 1.343 339 G CA -0.575 44.519 45.100 -0.010 0.000 0.895 339 G HN 0.018 nan 8.290 nan 0.000 0.557 340 Q N 0.050 119.844 119.800 -0.011 0.000 2.347 340 Q HA 0.493 4.832 4.340 -0.001 0.000 0.262 340 Q C -0.761 175.233 176.000 -0.011 0.000 0.980 340 Q CA -0.561 55.235 55.803 -0.011 0.000 0.867 340 Q CB 2.582 31.312 28.738 -0.014 0.000 1.242 340 Q HN 0.233 nan 8.270 nan 0.000 0.453 341 V N 3.914 123.823 119.914 -0.009 0.000 2.461 341 V HA 0.331 4.450 4.120 -0.001 0.000 0.275 341 V C 0.285 176.373 176.094 -0.010 0.000 1.047 341 V CA -0.125 62.170 62.300 -0.008 0.000 0.955 341 V CB 0.625 32.444 31.823 -0.007 0.000 0.988 341 V HN 0.670 nan 8.190 nan 0.000 0.471 342 R N 3.925 124.419 120.500 -0.011 0.000 2.854 342 R HA 0.472 4.812 4.340 -0.001 0.000 0.271 342 R C -2.788 173.507 176.300 -0.009 0.000 0.994 342 R CA -2.202 53.890 56.100 -0.013 0.000 0.945 342 R CB 1.791 32.079 30.300 -0.020 0.000 1.194 342 R HN 0.378 nan 8.270 nan 0.000 0.476 343 P HA -0.096 nan 4.420 nan 0.000 0.261 343 P C 0.512 177.810 177.300 -0.003 0.000 1.165 343 P CA 1.405 64.502 63.100 -0.006 0.000 0.759 343 P CB 0.334 32.030 31.700 -0.007 0.000 0.772 344 G N 1.903 110.702 108.800 -0.001 0.000 2.189 344 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.267 344 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.267 344 G C 0.323 175.222 174.900 -0.001 0.000 0.975 344 G CA -0.018 45.081 45.100 -0.000 0.000 0.644 344 G HN 0.530 nan 8.290 nan 0.000 0.537 345 D N 1.042 121.441 120.400 -0.001 0.000 2.443 345 D HA 0.355 4.995 4.640 -0.001 0.000 0.234 345 D C 0.864 177.161 176.300 -0.005 0.000 1.172 345 D CA 1.135 55.136 54.000 0.001 0.000 0.878 345 D CB 0.156 40.955 40.800 -0.001 0.000 1.204 345 D HN 0.303 nan 8.370 nan 0.000 0.453 346 D N 0.436 120.834 120.400 -0.003 0.000 2.760 346 D HA -0.165 4.474 4.640 -0.001 0.000 0.244 346 D C -0.255 176.027 176.300 -0.031 0.000 1.096 346 D CA 0.466 54.457 54.000 -0.015 0.000 0.716 346 D CB -0.760 40.031 40.800 -0.014 0.000 1.075 346 D HN 0.396 nan 8.370 nan 0.000 0.434 347 R N -0.748 119.734 120.500 -0.030 0.000 2.546 347 R HA 0.659 4.998 4.340 -0.001 0.000 0.266 347 R C 0.240 176.493 176.300 -0.077 0.000 1.086 347 R CA -0.780 55.286 56.100 -0.057 0.000 1.160 347 R CB 1.051 31.331 30.300 -0.033 0.000 1.138 347 R HN -0.070 nan 8.270 nan 0.000 0.567 348 V N 3.171 123.023 119.914 -0.103 0.000 2.370 348 V HA 0.296 4.416 4.120 -0.001 0.000 0.279 348 V C -0.145 175.898 176.094 -0.085 0.000 1.029 348 V CA -0.468 61.785 62.300 -0.078 0.000 0.870 348 V CB 1.047 32.820 31.823 -0.084 0.000 0.984 348 V HN 0.437 nan 8.190 nan 0.000 0.451 349 L N 5.293 126.446 121.223 -0.117 0.000 2.331 349 L HA 0.687 5.027 4.340 -0.001 0.000 0.275 349 L C 0.019 176.717 176.870 -0.287 0.000 1.022 349 L CA -0.689 54.024 54.840 -0.211 0.000 0.812 349 L CB 1.836 43.694 42.059 -0.335 0.000 1.257 349 L HN 0.541 nan 8.230 nan 0.000 0.435 350 R N 2.331 122.613 120.500 -0.364 0.000 2.393 350 R HA 0.583 4.923 4.340 -0.001 0.000 0.315 350 R C -1.683 174.359 176.300 -0.431 0.000 0.952 350 R CA -0.732 55.008 56.100 -0.599 0.000 0.842 350 R CB 1.108 31.052 30.300 -0.594 0.000 1.163 350 R HN 0.415 nan 8.270 nan 0.000 0.450 351 L N 6.450 127.397 121.223 -0.459 0.000 2.276 351 L HA 0.419 4.758 4.340 -0.001 0.000 0.286 351 L C 0.019 176.754 176.870 -0.226 0.000 1.024 351 L CA -0.138 54.509 54.840 -0.321 0.000 0.826 351 L CB 1.117 42.964 42.059 -0.353 0.000 1.211 351 L HN 0.701 nan 8.230 nan 0.000 0.422 352 L N 0.000 121.148 121.223 -0.125 0.000 2.949 352 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 352 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 352 L CB 0.000 42.089 42.059 0.051 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502