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 3bb1_1_C DATA FIRST_RESID 8 DATA SEQUENCE VRGWSGINTF APATQTKLLE LLGNLKQEDV NSLTILVMGK GGVGKSSTVN DATA SEQUENCE SIIGERVVSI SPFQSEGPRP VMVSRSRAGF TLNIIDTPGL IEGGYINDMA DATA SEQUENCE LNIIKSFLLD KTIDVLLYVD RLDAYRVDNL DKLVAKAITD SFGKGIWNKA DATA SEQUENCE IVALTHAQFS PPDGLPYDEF FSKRSEALLQ VVRSGASLKX XXXXSDIPVV DATA SEQUENCE LIENSGRCNK NDSDEKVLPN GIAWIPHLVQ TITEVALNKS ESIFVDKNLI DATA SEQUENCE D 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.085 176.094 -0.015 0.000 1.182 8 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 8 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 9 R N 1.251 121.741 120.500 -0.016 0.000 2.112 9 R HA 0.182 4.522 4.340 -0.000 0.000 0.216 9 R C 2.021 178.334 176.300 0.022 0.000 1.080 9 R CA 1.305 57.405 56.100 0.000 0.000 0.996 9 R CB -0.128 30.169 30.300 -0.005 0.000 0.902 9 R HN 0.533 nan 8.270 nan 0.000 0.449 10 G N 0.920 109.734 108.800 0.023 0.000 2.950 10 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.190 10 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.190 10 G C 0.086 175.085 174.900 0.164 0.000 1.458 10 G CA 0.454 45.593 45.100 0.066 0.000 0.800 10 G HN 0.431 nan 8.290 nan 0.000 0.685 11 W N 2.659 123.945 121.300 -0.023 0.000 2.136 11 W HA 0.363 5.022 4.660 -0.000 0.000 0.436 11 W C 2.142 178.599 176.519 -0.103 0.000 0.624 11 W CA -0.619 56.698 57.345 -0.047 0.000 2.276 11 W CB -0.797 28.656 29.460 -0.013 0.000 1.277 11 W HN 0.386 nan 8.180 nan 0.000 0.595 12 S N -1.200 114.578 115.700 0.130 0.000 2.419 12 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 12 S C 2.159 176.691 174.600 -0.113 0.000 1.019 12 S CA 1.372 59.565 58.200 -0.010 0.000 0.982 12 S CB -0.632 62.571 63.200 0.005 0.000 0.789 12 S HN 0.357 nan 8.310 nan 0.000 0.490 13 G N 2.103 110.864 108.800 -0.064 0.000 2.462 13 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.220 13 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.220 13 G C 1.318 175.701 174.900 -0.862 0.000 1.121 13 G CA 0.872 45.819 45.100 -0.255 0.000 0.758 13 G HN 0.593 nan 8.290 nan 0.000 0.559 14 I N 1.327 121.279 120.570 -1.031 0.000 2.248 14 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 14 I C 2.160 177.859 176.117 -0.697 0.000 1.107 14 I CA 0.970 61.514 61.300 -1.262 0.000 1.373 14 I CB -0.274 37.176 38.000 -0.917 0.000 1.055 14 I HN 0.146 nan 8.210 nan 0.000 0.418 15 N N 0.511 118.960 118.700 -0.418 0.000 2.381 15 N HA -0.125 4.615 4.740 -0.000 0.000 0.182 15 N C 1.823 177.236 175.510 -0.161 0.000 1.025 15 N CA 1.837 54.757 53.050 -0.218 0.000 0.888 15 N CB -0.499 37.904 38.487 -0.140 0.000 0.965 15 N HN 0.492 nan 8.380 nan 0.000 0.438 16 T N -2.080 112.344 114.554 -0.217 0.000 3.160 16 T HA 0.084 4.434 4.350 -0.000 0.000 0.257 16 T C 0.476 175.247 174.700 0.119 0.000 1.147 16 T CA -0.039 62.022 62.100 -0.065 0.000 1.064 16 T CB -0.291 68.549 68.868 -0.047 0.000 0.949 16 T HN -0.188 nan 8.240 nan 0.000 0.526 17 F N 2.208 122.097 119.950 -0.101 0.000 2.378 17 F HA 0.721 5.247 4.527 -0.001 0.000 0.325 17 F C 1.044 176.776 175.800 -0.113 0.000 1.097 17 F CA -2.667 55.258 58.000 -0.125 0.000 1.079 17 F CB 0.269 39.164 39.000 -0.176 0.000 1.240 17 F HN 0.154 nan 8.300 nan 0.000 0.519 18 A N 3.980 126.835 122.820 0.059 0.000 2.565 18 A HA 0.197 4.516 4.320 -0.000 0.000 0.237 18 A C -1.472 176.113 177.584 0.002 0.000 1.053 18 A CA -0.804 51.232 52.037 -0.003 0.000 0.755 18 A CB -0.538 18.429 19.000 -0.056 0.000 0.980 18 A HN 0.535 nan 8.150 nan 0.000 0.506 19 P HA -0.234 nan 4.420 nan 0.000 0.216 19 P C 1.589 178.870 177.300 -0.031 0.000 1.150 19 P CA 2.250 65.338 63.100 -0.020 0.000 0.843 19 P CB -0.046 31.640 31.700 -0.024 0.000 0.787 20 A N -0.438 122.359 122.820 -0.038 0.000 1.927 20 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 20 A C 2.383 179.932 177.584 -0.058 0.000 1.185 20 A CA 2.753 54.764 52.037 -0.045 0.000 0.639 20 A CB -2.023 16.948 19.000 -0.047 0.000 0.820 20 A HN 0.207 nan 8.150 nan 0.000 0.451 21 T N -0.402 114.107 114.554 -0.074 0.000 2.951 21 T HA -0.107 4.242 4.350 -0.000 0.000 0.268 21 T C 2.014 176.678 174.700 -0.061 0.000 1.073 21 T CA 1.584 63.620 62.100 -0.107 0.000 1.134 21 T CB -0.185 68.556 68.868 -0.211 0.000 0.884 21 T HN 0.658 nan 8.240 nan 0.000 0.479 22 Q N 0.336 120.120 119.800 -0.027 0.000 2.079 22 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 22 Q C 2.584 178.539 176.000 -0.075 0.000 0.974 22 Q CA 1.562 57.337 55.803 -0.046 0.000 0.840 22 Q CB -0.263 28.441 28.738 -0.057 0.000 0.898 22 Q HN 0.462 nan 8.270 nan 0.000 0.430 23 T N 1.099 115.617 114.554 -0.060 0.000 2.708 23 T HA -0.134 4.216 4.350 -0.000 0.000 0.266 23 T C 1.625 176.289 174.700 -0.060 0.000 1.037 23 T CA 1.089 63.155 62.100 -0.056 0.000 1.146 23 T CB -0.140 68.702 68.868 -0.044 0.000 0.865 23 T HN 0.183 nan 8.240 nan 0.000 0.435 24 K N 0.559 120.923 120.400 -0.060 0.000 2.113 24 K HA -0.021 4.299 4.320 -0.000 0.000 0.208 24 K C 2.183 178.742 176.600 -0.068 0.000 1.047 24 K CA 1.078 57.330 56.287 -0.057 0.000 0.928 24 K CB -0.333 32.133 32.500 -0.056 0.000 0.716 24 K HN 0.251 nan 8.250 nan 0.000 0.446 25 L N 0.720 121.892 121.223 -0.084 0.000 2.418 25 L HA -0.013 4.327 4.340 -0.000 0.000 0.218 25 L C 1.669 178.467 176.870 -0.121 0.000 1.125 25 L CA 0.465 55.243 54.840 -0.103 0.000 0.835 25 L CB 0.212 42.197 42.059 -0.123 0.000 0.953 25 L HN 0.143 nan 8.230 nan 0.000 0.454 26 L N -1.171 119.988 121.223 -0.106 0.000 2.298 26 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 26 L C 2.237 179.063 176.870 -0.073 0.000 1.084 26 L CA 0.258 55.042 54.840 -0.093 0.000 0.816 26 L CB -0.156 41.855 42.059 -0.080 0.000 0.967 26 L HN 0.180 nan 8.230 nan 0.000 0.460 27 E N 0.886 121.047 120.200 -0.065 0.000 2.038 27 E HA -0.209 4.140 4.350 -0.000 0.000 0.195 27 E C 2.250 178.810 176.600 -0.067 0.000 1.000 27 E CA 1.403 57.770 56.400 -0.054 0.000 0.803 27 E CB -0.188 29.485 29.700 -0.045 0.000 0.750 27 E HN 0.295 nan 8.360 nan 0.000 0.448 28 L N -0.033 121.141 121.223 -0.082 0.000 2.012 28 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 28 L C 2.440 179.215 176.870 -0.159 0.000 1.073 28 L CA 1.026 55.806 54.840 -0.101 0.000 0.748 28 L CB -0.534 41.469 42.059 -0.094 0.000 0.891 28 L HN 0.217 nan 8.230 nan 0.000 0.431 29 L N -0.504 120.599 121.223 -0.200 0.000 2.042 29 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 29 L C 2.713 179.484 176.870 -0.165 0.000 1.076 29 L CA 1.440 56.092 54.840 -0.314 0.000 0.749 29 L CB -1.386 40.539 42.059 -0.224 0.000 0.893 29 L HN 0.356 nan 8.230 nan 0.000 0.432 30 G N 0.041 108.790 108.800 -0.084 0.000 2.446 30 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.217 30 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.217 30 G C 1.357 176.238 174.900 -0.031 0.000 1.168 30 G CA 1.098 46.177 45.100 -0.034 0.000 0.771 30 G HN 0.514 nan 8.290 nan 0.000 0.551 31 N N 0.074 118.745 118.700 -0.049 0.000 2.069 31 N HA -0.083 4.657 4.740 -0.000 0.000 0.191 31 N C 2.362 177.855 175.510 -0.028 0.000 1.031 31 N CA 0.931 53.961 53.050 -0.034 0.000 0.852 31 N CB -0.185 38.278 38.487 -0.041 0.000 1.018 31 N HN 0.350 nan 8.380 nan 0.000 0.423 32 L N 0.957 122.142 121.223 -0.064 0.000 2.042 32 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 32 L C 2.648 179.549 176.870 0.053 0.000 1.076 32 L CA 1.122 55.950 54.840 -0.020 0.000 0.749 32 L CB -0.367 41.632 42.059 -0.099 0.000 0.893 32 L HN 0.135 nan 8.230 nan 0.000 0.432 33 K N 0.386 120.817 120.400 0.052 0.000 2.148 33 K HA -0.183 4.137 4.320 -0.000 0.000 0.204 33 K C 2.122 178.760 176.600 0.062 0.000 1.050 33 K CA 1.485 57.832 56.287 0.100 0.000 0.942 33 K CB -0.237 32.323 32.500 0.100 0.000 0.724 33 K HN 0.518 nan 8.250 nan 0.000 0.446 34 Q N 0.466 120.287 119.800 0.035 0.000 2.297 34 Q HA -0.038 4.301 4.340 -0.000 0.000 0.204 34 Q C 0.799 176.815 176.000 0.027 0.000 0.962 34 Q CA 1.128 56.947 55.803 0.027 0.000 0.879 34 Q CB 0.003 28.755 28.738 0.022 0.000 0.947 34 Q HN 0.028 nan 8.270 nan 0.000 0.462 35 E N 1.486 121.704 120.200 0.031 0.000 2.335 35 E HA 0.014 4.363 4.350 -0.000 0.000 0.191 35 E C -0.582 176.044 176.600 0.043 0.000 1.077 35 E CA 0.067 56.486 56.400 0.031 0.000 1.010 35 E CB -0.108 29.608 29.700 0.027 0.000 1.141 35 E HN 0.363 nan 8.360 nan 0.000 0.452 36 D N 0.039 120.469 120.400 0.049 0.000 2.772 36 D HA -0.154 4.486 4.640 -0.000 0.000 0.233 36 D C -0.499 175.841 176.300 0.067 0.000 1.143 36 D CA 0.477 54.508 54.000 0.051 0.000 0.700 36 D CB -1.243 39.576 40.800 0.032 0.000 1.076 36 D HN 0.035 nan 8.370 nan 0.000 0.430 37 V N 1.822 121.800 119.914 0.106 0.000 2.325 37 V HA 0.150 4.269 4.120 -0.000 0.000 0.280 37 V C 1.034 177.284 176.094 0.260 0.000 1.016 37 V CA -0.650 61.742 62.300 0.154 0.000 0.818 37 V CB 1.584 33.508 31.823 0.167 0.000 1.019 37 V HN 0.071 nan 8.190 nan 0.000 0.434 38 N N 2.285 121.071 118.700 0.143 0.000 2.424 38 N HA 0.049 4.789 4.740 -0.000 0.000 0.178 38 N C 0.715 176.066 175.510 -0.265 0.000 1.060 38 N CA 0.645 53.746 53.050 0.084 0.000 0.901 38 N CB 0.818 39.311 38.487 0.011 0.000 0.979 38 N HN 0.754 nan 8.380 nan 0.000 0.451 39 S N -0.688 114.802 115.700 -0.350 0.000 2.672 39 S HA 0.690 5.160 4.470 -0.000 0.000 0.271 39 S C -1.699 172.723 174.600 -0.296 0.000 1.171 39 S CA -0.771 57.004 58.200 -0.709 0.000 0.817 39 S CB 2.090 65.051 63.200 -0.398 0.000 1.150 39 S HN -0.104 nan 8.310 nan 0.000 0.478 40 L N 0.472 121.549 121.223 -0.242 0.000 2.592 40 L HA 0.646 4.985 4.340 -0.000 0.000 0.258 40 L C -1.151 175.691 176.870 -0.047 0.000 0.926 40 L CA 0.091 54.925 54.840 -0.011 0.000 0.885 40 L CB 2.003 44.197 42.059 0.225 0.000 1.380 40 L HN 1.049 nan 8.230 nan 0.000 0.415 41 T N 4.725 119.263 114.554 -0.027 0.000 2.833 41 T HA 0.670 5.020 4.350 -0.000 0.000 0.297 41 T C -0.133 174.550 174.700 -0.028 0.000 1.015 41 T CA -0.190 61.885 62.100 -0.041 0.000 0.963 41 T CB 0.598 69.436 68.868 -0.050 0.000 0.955 41 T HN 0.291 nan 8.240 nan 0.000 0.449 42 I N 3.886 124.446 120.570 -0.018 0.000 2.359 42 I HA 0.439 4.608 4.170 -0.000 0.000 0.294 42 I C -0.594 175.507 176.117 -0.027 0.000 0.987 42 I CA -1.070 60.224 61.300 -0.010 0.000 1.225 42 I CB 1.607 39.621 38.000 0.024 0.000 1.366 42 I HN 0.338 nan 8.210 nan 0.000 0.466 43 L N 8.461 129.652 121.223 -0.054 0.000 2.287 43 L HA 0.499 4.838 4.340 -0.000 0.000 0.287 43 L C -0.643 176.205 176.870 -0.036 0.000 1.022 43 L CA -0.304 54.497 54.840 -0.066 0.000 0.814 43 L CB 1.472 43.438 42.059 -0.156 0.000 1.217 43 L HN 0.300 nan 8.230 nan 0.000 0.420 44 V N 6.680 126.583 119.914 -0.017 0.000 2.407 44 V HA 0.577 4.697 4.120 -0.000 0.000 0.278 44 V C 0.323 176.413 176.094 -0.008 0.000 1.037 44 V CA -0.285 62.010 62.300 -0.007 0.000 0.900 44 V CB 1.139 32.957 31.823 -0.009 0.000 0.983 44 V HN 0.853 nan 8.190 nan 0.000 0.459 45 M N 2.907 122.508 119.600 0.002 0.000 2.622 45 M HA 0.852 5.332 4.480 -0.000 0.000 0.276 45 M C 0.066 176.315 176.300 -0.085 0.000 1.265 45 M CA -0.389 54.927 55.300 0.027 0.000 0.850 45 M CB 2.892 35.575 32.600 0.138 0.000 1.720 45 M HN 0.892 nan 8.290 nan 0.000 0.465 46 G N 0.818 109.579 108.800 -0.065 0.000 2.359 46 G HA2 0.147 4.106 3.960 -0.000 0.000 0.293 46 G HA3 0.147 4.106 3.960 -0.000 0.000 0.293 46 G C -1.892 172.965 174.900 -0.071 0.000 1.300 46 G CA -1.064 43.901 45.100 -0.226 0.000 0.888 46 G HN 0.598 nan 8.290 nan 0.000 0.541 47 K N -0.543 119.812 120.400 -0.074 0.000 2.156 47 K HA 0.457 4.777 4.320 -0.000 0.000 0.242 47 K C 1.006 177.581 176.600 -0.041 0.000 1.033 47 K CA 0.340 56.616 56.287 -0.018 0.000 0.878 47 K CB 0.265 32.758 32.500 -0.011 0.000 1.057 47 K HN 0.756 nan 8.250 nan 0.000 0.505 48 G N -1.051 107.735 108.800 -0.022 0.000 2.432 48 G HA2 0.390 4.350 3.960 -0.000 0.000 0.257 48 G HA3 0.390 4.350 3.960 -0.000 0.000 0.257 48 G C 0.650 175.529 174.900 -0.035 0.000 1.238 48 G CA 0.065 45.151 45.100 -0.024 0.000 0.838 48 G HN 0.732 nan 8.290 nan 0.000 0.547 49 G N -0.337 108.442 108.800 -0.035 0.000 2.153 49 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.252 49 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.252 49 G C 1.057 175.933 174.900 -0.039 0.000 0.994 49 G CA 1.036 46.115 45.100 -0.034 0.000 0.698 49 G HN 1.893 nan 8.290 nan 0.000 0.521 50 V N -2.838 117.044 119.914 -0.054 0.000 3.406 50 V HA 0.581 4.701 4.120 -0.000 0.000 0.263 50 V C 1.850 177.937 176.094 -0.011 0.000 1.172 50 V CA 1.191 63.451 62.300 -0.066 0.000 1.140 50 V CB -0.071 31.684 31.823 -0.113 0.000 0.784 50 V HN 2.220 nan 8.190 nan 0.000 0.467 51 G N 0.641 109.434 108.800 -0.013 0.000 2.167 51 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.194 51 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.194 51 G C 0.497 175.371 174.900 -0.043 0.000 1.027 51 G CA 0.369 45.456 45.100 -0.021 0.000 0.717 51 G HN 0.491 nan 8.290 nan 0.000 0.501 52 K N 0.350 120.720 120.400 -0.050 0.000 1.978 52 K HA -0.058 4.262 4.320 -0.000 0.000 0.214 52 K C 2.638 179.223 176.600 -0.024 0.000 1.049 52 K CA 1.816 58.076 56.287 -0.046 0.000 0.939 52 K CB -0.334 32.134 32.500 -0.053 0.000 0.721 52 K HN 0.280 nan 8.250 nan 0.000 0.441 53 S N 0.871 116.556 115.700 -0.025 0.000 2.399 53 S HA -0.105 4.364 4.470 -0.000 0.000 0.231 53 S C 2.085 176.687 174.600 0.002 0.000 1.022 53 S CA 1.341 59.532 58.200 -0.014 0.000 0.983 53 S CB -0.159 63.028 63.200 -0.022 0.000 0.803 53 S HN 0.220 nan 8.310 nan 0.000 0.480 54 S N 1.129 116.825 115.700 -0.007 0.000 2.402 54 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 54 S C 2.054 176.683 174.600 0.047 0.000 1.021 54 S CA 1.275 59.479 58.200 0.006 0.000 0.974 54 S CB -0.497 62.682 63.200 -0.034 0.000 0.800 54 S HN 0.585 nan 8.310 nan 0.000 0.484 55 T N 1.930 116.505 114.554 0.036 0.000 2.821 55 T HA -0.009 4.340 4.350 -0.000 0.000 0.267 55 T C 1.926 176.704 174.700 0.130 0.000 1.046 55 T CA 0.914 63.066 62.100 0.088 0.000 1.139 55 T CB -0.303 68.586 68.868 0.036 0.000 0.871 55 T HN 0.192 nan 8.240 nan 0.000 0.454 56 V N 2.560 122.523 119.914 0.081 0.000 2.358 56 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 56 V C 2.423 178.582 176.094 0.108 0.000 1.047 56 V CA 1.360 63.709 62.300 0.081 0.000 1.035 56 V CB -0.594 31.250 31.823 0.035 0.000 0.658 56 V HN 0.432 nan 8.190 nan 0.000 0.452 57 N N 0.309 119.067 118.700 0.097 0.000 2.149 57 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 57 N C 2.085 177.707 175.510 0.187 0.000 1.019 57 N CA 1.752 54.871 53.050 0.114 0.000 0.857 57 N CB -0.332 38.203 38.487 0.080 0.000 0.997 57 N HN 0.410 nan 8.380 nan 0.000 0.426 58 S N 0.865 116.701 115.700 0.226 0.000 2.357 58 S HA 0.068 4.538 4.470 -0.000 0.000 0.221 58 S C 2.111 176.930 174.600 0.365 0.000 1.031 58 S CA 0.480 58.864 58.200 0.306 0.000 0.982 58 S CB -0.056 63.411 63.200 0.445 0.000 0.853 58 S HN 0.229 nan 8.310 nan 0.000 0.458 59 I N 1.667 122.446 120.570 0.349 0.000 2.142 59 I HA -0.147 4.022 4.170 -0.000 0.000 0.240 59 I C 1.708 178.186 176.117 0.600 0.000 1.078 59 I CA 0.979 62.536 61.300 0.428 0.000 1.343 59 I CB -0.327 37.858 38.000 0.309 0.000 1.046 59 I HN 0.233 nan 8.210 nan 0.000 0.405 60 I N 1.142 121.934 120.570 0.369 0.000 3.083 60 I HA -0.081 4.088 4.170 -0.000 0.000 0.273 60 I C 1.812 178.159 176.117 0.382 0.000 1.297 60 I CA 0.977 62.471 61.300 0.324 0.000 1.452 60 I CB -2.093 35.954 38.000 0.078 0.000 1.078 60 I HN 0.497 nan 8.210 nan 0.000 0.484 61 G N 2.026 111.063 108.800 0.395 0.000 2.321 61 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.287 61 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.287 61 G C 0.147 175.128 174.900 0.134 0.000 1.018 61 G CA 0.520 45.783 45.100 0.271 0.000 0.855 61 G HN 0.528 nan 8.290 nan 0.000 0.507 62 E N -1.816 118.462 120.200 0.130 0.000 2.433 62 E HA 0.499 4.849 4.350 -0.000 0.000 0.273 62 E C -0.017 176.628 176.600 0.074 0.000 0.950 62 E CA -1.236 55.212 56.400 0.081 0.000 0.796 62 E CB 1.327 31.063 29.700 0.061 0.000 1.330 62 E HN 0.115 nan 8.360 nan 0.000 0.455 63 R N 1.328 121.859 120.500 0.051 0.000 4.071 63 R HA 0.063 4.403 4.340 -0.000 0.000 0.220 63 R C 1.157 177.474 176.300 0.028 0.000 1.614 63 R CA -0.012 56.111 56.100 0.039 0.000 1.505 63 R CB -0.260 30.058 30.300 0.030 0.000 1.384 63 R HN 0.335 nan 8.270 nan 0.000 0.758 64 V N -1.345 118.587 119.914 0.030 0.000 2.719 64 V HA 0.015 4.134 4.120 -0.000 0.000 0.252 64 V C 0.864 176.963 176.094 0.008 0.000 1.065 64 V CA 0.402 62.712 62.300 0.017 0.000 1.086 64 V CB -0.197 31.633 31.823 0.013 0.000 0.700 64 V HN 0.122 nan 8.190 nan 0.000 0.467 65 V N -2.821 117.098 119.914 0.008 0.000 2.914 65 V HA 0.722 4.842 4.120 -0.000 0.000 0.314 65 V C -0.073 176.019 176.094 -0.004 0.000 1.084 65 V CA -0.585 61.713 62.300 -0.003 0.000 0.963 65 V CB 1.412 33.229 31.823 -0.010 0.000 1.025 65 V HN 0.159 nan 8.190 nan 0.000 0.432 66 S N 2.685 118.378 115.700 -0.011 0.000 2.576 66 S HA 0.652 5.122 4.470 -0.000 0.000 0.276 66 S C -0.097 174.492 174.600 -0.019 0.000 1.339 66 S CA -0.158 58.035 58.200 -0.012 0.000 1.039 66 S CB 0.641 63.834 63.200 -0.012 0.000 0.902 66 S HN 1.166 nan 8.310 nan 0.000 0.516 67 I N 0.011 120.567 120.570 -0.024 0.000 2.439 67 I HA 0.611 4.780 4.170 -0.000 0.000 0.283 67 I C -0.498 175.586 176.117 -0.056 0.000 1.023 67 I CA -0.278 60.998 61.300 -0.040 0.000 1.100 67 I CB 1.806 39.780 38.000 -0.043 0.000 1.238 67 I HN 0.366 nan 8.210 nan 0.000 0.445 68 S N 6.984 122.648 115.700 -0.060 0.000 2.437 68 S HA 0.616 5.086 4.470 -0.000 0.000 0.305 68 S C -1.451 173.057 174.600 -0.154 0.000 1.109 68 S CA -1.126 57.027 58.200 -0.078 0.000 1.099 68 S CB 1.161 64.349 63.200 -0.020 0.000 1.004 68 S HN 0.743 nan 8.310 nan 0.000 0.475 69 P HA 0.299 nan 4.420 nan 0.000 0.261 69 P C -0.070 176.803 177.300 -0.712 0.000 1.268 69 P CA 0.213 62.992 63.100 -0.536 0.000 0.833 69 P CB 0.113 31.366 31.700 -0.746 0.000 1.231 70 F N -1.402 118.553 119.950 0.008 0.000 2.671 70 F HA 0.329 4.856 4.527 -0.000 0.000 0.303 70 F C 1.972 177.775 175.800 0.004 0.000 0.935 70 F CA 0.163 58.167 58.000 0.007 0.000 1.136 70 F CB 0.230 39.234 39.000 0.007 0.000 0.929 70 F HN -0.205 nan 8.300 nan 0.000 0.659 71 Q N -1.045 118.857 119.800 0.169 0.000 3.061 71 Q HA 0.363 4.703 4.340 -0.000 0.000 0.217 71 Q C 0.790 176.819 176.000 0.048 0.000 1.149 71 Q CA -0.120 55.744 55.803 0.101 0.000 0.397 71 Q CB 0.921 29.719 28.738 0.101 0.000 5.498 71 Q HN -0.053 nan 8.270 nan 0.000 0.291 72 S N 0.375 116.097 115.700 0.038 0.000 2.574 72 S HA 0.003 4.473 4.470 -0.000 0.000 0.160 72 S C 1.446 176.048 174.600 0.003 0.000 1.125 72 S CA 0.239 58.450 58.200 0.019 0.000 1.836 72 S CB -0.207 63.004 63.200 0.019 0.000 0.514 72 S HN 0.344 nan 8.310 nan 0.000 0.411 73 E N 0.511 120.710 120.200 -0.002 0.000 2.046 73 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 73 E C 2.098 178.697 176.600 -0.001 0.000 0.982 73 E CA 0.903 57.303 56.400 0.001 0.000 0.800 73 E CB -0.437 29.260 29.700 -0.005 0.000 0.756 73 E HN 0.565 nan 8.360 nan 0.000 0.449 74 G N 2.054 110.848 108.800 -0.010 0.000 2.404 74 G HA2 -0.098 3.861 3.960 -0.000 0.000 0.213 74 G HA3 -0.098 3.861 3.960 -0.000 0.000 0.213 74 G C -1.522 173.360 174.900 -0.030 0.000 1.189 74 G CA 0.052 45.139 45.100 -0.023 0.000 0.796 74 G HN 0.189 nan 8.290 nan 0.000 0.532 75 P HA 0.307 nan 4.420 nan 0.000 0.226 75 P C 0.084 177.353 177.300 -0.053 0.000 1.832 75 P CA -0.344 62.738 63.100 -0.030 0.000 1.092 75 P CB 0.552 32.244 31.700 -0.014 0.000 1.873 76 R N 0.992 121.441 120.500 -0.085 0.000 2.446 76 R HA 0.288 4.628 4.340 -0.000 0.000 0.254 76 R C -1.788 174.383 176.300 -0.215 0.000 0.918 76 R CA -0.523 55.508 56.100 -0.115 0.000 1.069 76 R CB -1.064 29.178 30.300 -0.096 0.000 1.194 76 R HN 0.131 nan 8.270 nan 0.000 0.534 77 P HA 0.012 nan 4.420 nan 0.000 0.264 77 P C -0.750 176.087 177.300 -0.772 0.000 1.183 77 P CA 0.123 62.852 63.100 -0.618 0.000 0.763 77 P CB 1.182 32.336 31.700 -0.911 0.000 0.807 78 V N 4.568 124.215 119.914 -0.445 0.000 2.531 78 V HA 0.376 4.496 4.120 -0.000 0.000 0.301 78 V C 0.149 176.228 176.094 -0.024 0.000 1.034 78 V CA -0.632 61.566 62.300 -0.171 0.000 0.865 78 V CB 1.775 33.547 31.823 -0.085 0.000 0.995 78 V HN 0.576 nan 8.190 nan 0.000 0.424 79 M N 5.116 124.820 119.600 0.173 0.000 2.233 79 M HA 0.648 5.128 4.480 -0.000 0.000 0.355 79 M C -1.290 175.035 176.300 0.043 0.000 1.191 79 M CA -0.305 55.076 55.300 0.135 0.000 1.101 79 M CB 1.400 34.108 32.600 0.181 0.000 1.592 79 M HN 0.481 nan 8.290 nan 0.000 0.461 80 V N 3.754 123.664 119.914 -0.006 0.000 2.407 80 V HA 0.447 4.566 4.120 -0.000 0.000 0.291 80 V C -0.671 175.366 176.094 -0.095 0.000 1.018 80 V CA -0.665 61.608 62.300 -0.045 0.000 0.842 80 V CB 1.588 33.381 31.823 -0.050 0.000 0.996 80 V HN 0.900 nan 8.190 nan 0.000 0.426 81 S N 5.728 121.368 115.700 -0.101 0.000 2.454 81 S HA 0.764 5.234 4.470 -0.000 0.000 0.306 81 S C -0.469 174.028 174.600 -0.171 0.000 1.100 81 S CA -0.913 57.201 58.200 -0.144 0.000 1.087 81 S CB 1.404 64.540 63.200 -0.107 0.000 1.019 81 S HN 0.602 nan 8.310 nan 0.000 0.480 82 R N 1.422 121.759 120.500 -0.271 0.000 2.795 82 R HA 0.671 5.011 4.340 -0.000 0.000 0.275 82 R C -0.668 175.536 176.300 -0.161 0.000 0.981 82 R CA -0.744 55.205 56.100 -0.251 0.000 0.917 82 R CB 1.813 31.798 30.300 -0.524 0.000 1.202 82 R HN 0.763 nan 8.270 nan 0.000 0.469 83 S N 0.856 116.579 115.700 0.038 0.000 2.542 83 S HA 0.851 5.321 4.470 -0.000 0.000 0.293 83 S C -0.729 174.042 174.600 0.284 0.000 1.089 83 S CA -0.793 57.481 58.200 0.124 0.000 0.961 83 S CB 2.740 65.969 63.200 0.049 0.000 1.062 83 S HN 0.570 nan 8.310 nan 0.000 0.483 84 R N 1.299 122.001 120.500 0.336 0.000 2.579 84 R HA 0.579 4.918 4.340 -0.000 0.000 0.260 84 R C -0.281 176.157 176.300 0.230 0.000 1.103 84 R CA 0.647 56.910 56.100 0.273 0.000 0.942 84 R CB 1.021 31.498 30.300 0.295 0.000 1.251 84 R HN 2.147 nan 8.270 nan 0.000 0.450 85 A N 2.532 125.434 122.820 0.136 0.000 2.745 85 A HA 0.003 4.323 4.320 -0.000 0.000 0.296 85 A C 1.268 178.936 177.584 0.140 0.000 1.500 85 A CA 1.962 54.063 52.037 0.107 0.000 0.766 85 A CB -2.197 16.850 19.000 0.079 0.000 1.030 85 A HN 2.341 nan 8.150 nan 0.000 0.489 86 G N -3.140 105.741 108.800 0.134 0.000 2.155 86 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.257 86 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.257 86 G C 0.027 175.029 174.900 0.171 0.000 0.983 86 G CA 0.783 45.955 45.100 0.120 0.000 0.676 86 G HN 2.214 nan 8.290 nan 0.000 0.528 87 F N 1.459 121.450 119.950 0.068 0.000 2.520 87 F HA 0.693 5.220 4.527 -0.000 0.000 0.322 87 F C -0.037 175.803 175.800 0.068 0.000 1.103 87 F CA -0.532 57.511 58.000 0.072 0.000 0.926 87 F CB 2.069 41.131 39.000 0.104 0.000 1.154 87 F HN -0.017 nan 8.300 nan 0.000 0.453 88 T N 7.357 121.434 114.554 -0.796 0.000 2.772 88 T HA 0.397 4.747 4.350 -0.000 0.000 0.288 88 T C -0.992 173.330 174.700 -0.631 0.000 0.994 88 T CA -0.410 61.395 62.100 -0.492 0.000 0.951 88 T CB 1.052 69.730 68.868 -0.317 0.000 0.933 88 T HN 0.532 nan 8.240 nan 0.000 0.447 89 L N 4.541 125.564 121.223 -0.334 0.000 2.305 89 L HA 0.474 4.814 4.340 -0.000 0.000 0.281 89 L C -0.484 176.227 176.870 -0.265 0.000 1.085 89 L CA -0.087 54.594 54.840 -0.265 0.000 0.813 89 L CB 0.418 42.190 42.059 -0.480 0.000 1.157 89 L HN 0.496 nan 8.230 nan 0.000 0.436 90 N N 6.492 125.083 118.700 -0.181 0.000 2.442 90 N HA 0.436 5.175 4.740 -0.000 0.000 0.274 90 N C -1.225 174.235 175.510 -0.084 0.000 1.002 90 N CA -0.250 52.722 53.050 -0.130 0.000 0.910 90 N CB 2.427 40.851 38.487 -0.106 0.000 1.244 90 N HN 0.613 nan 8.380 nan 0.000 0.492 91 I N 2.597 123.123 120.570 -0.072 0.000 2.466 91 I HA 0.481 4.650 4.170 -0.000 0.000 0.289 91 I C -1.094 175.018 176.117 -0.008 0.000 1.026 91 I CA -0.820 60.458 61.300 -0.036 0.000 1.078 91 I CB 1.409 39.386 38.000 -0.039 0.000 1.249 91 I HN 0.384 nan 8.210 nan 0.000 0.429 92 I N 6.745 127.320 120.570 0.007 0.000 2.354 92 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 92 I C -0.655 175.448 176.117 -0.023 0.000 1.007 92 I CA -0.497 60.818 61.300 0.024 0.000 1.167 92 I CB 1.312 39.366 38.000 0.090 0.000 1.320 92 I HN 0.508 nan 8.210 nan 0.000 0.458 93 D N 5.225 125.593 120.400 -0.052 0.000 2.256 93 D HA 0.362 5.002 4.640 -0.000 0.000 0.250 93 D C -0.244 175.989 176.300 -0.111 0.000 1.093 93 D CA 0.110 54.071 54.000 -0.064 0.000 0.882 93 D CB 1.153 41.921 40.800 -0.053 0.000 1.185 93 D HN 0.591 nan 8.370 nan 0.000 0.437 94 T N 0.689 115.193 114.554 -0.083 0.000 2.916 94 T HA 0.699 5.049 4.350 -0.000 0.000 0.292 94 T C -2.757 171.905 174.700 -0.065 0.000 1.055 94 T CA -1.911 60.135 62.100 -0.092 0.000 1.009 94 T CB 1.928 70.769 68.868 -0.045 0.000 1.118 94 T HN 0.158 nan 8.240 nan 0.000 0.497 95 P HA 0.305 nan 4.420 nan 0.000 0.274 95 P C 0.618 177.909 177.300 -0.015 0.000 1.231 95 P CA -0.010 63.068 63.100 -0.037 0.000 0.790 95 P CB 0.191 31.871 31.700 -0.034 0.000 0.951 96 G N 1.138 109.932 108.800 -0.010 0.000 2.554 96 G HA2 0.102 4.062 3.960 -0.000 0.000 0.238 96 G HA3 0.102 4.062 3.960 -0.000 0.000 0.238 96 G C 0.909 175.824 174.900 0.025 0.000 1.259 96 G CA -0.465 44.636 45.100 0.001 0.000 0.843 96 G HN 0.495 nan 8.290 nan 0.000 0.582 97 L N 0.976 122.227 121.223 0.047 0.000 2.446 97 L HA 0.316 4.656 4.340 -0.000 0.000 0.219 97 L C 0.981 177.891 176.870 0.065 0.000 1.116 97 L CA 0.331 55.211 54.840 0.067 0.000 0.844 97 L CB 0.148 42.271 42.059 0.107 0.000 0.970 97 L HN 0.383 nan 8.230 nan 0.000 0.457 98 I N 1.002 121.606 120.570 0.057 0.000 2.714 98 I HA 0.231 4.401 4.170 -0.000 0.000 0.276 98 I C -0.885 175.262 176.117 0.049 0.000 1.196 98 I CA -0.399 60.938 61.300 0.062 0.000 1.068 98 I CB 0.653 38.690 38.000 0.061 0.000 1.291 98 I HN -0.067 nan 8.210 nan 0.000 0.530 99 E N 4.634 124.873 120.200 0.066 0.000 2.289 99 E HA 0.504 4.854 4.350 -0.000 0.000 0.278 99 E C 1.016 177.659 176.600 0.071 0.000 1.032 99 E CA 0.475 56.913 56.400 0.063 0.000 0.854 99 E CB 1.000 30.742 29.700 0.070 0.000 1.046 99 E HN 0.785 nan 8.360 nan 0.000 0.409 100 G N 3.499 112.320 108.800 0.035 0.000 2.660 100 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.321 100 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.321 100 G C 0.773 175.629 174.900 -0.074 0.000 1.246 100 G CA 0.336 45.433 45.100 -0.005 0.000 1.000 100 G HN 0.763 nan 8.290 nan 0.000 0.550 101 G N -1.123 107.543 108.800 -0.223 0.000 3.453 101 G HA2 0.557 4.516 3.960 -0.000 0.000 0.263 101 G HA3 0.557 4.516 3.960 -0.000 0.000 0.263 101 G C -0.105 174.536 174.900 -0.431 0.000 1.060 101 G CA 0.419 45.308 45.100 -0.351 0.000 0.793 101 G HN 0.566 nan 8.290 nan 0.000 0.532 102 Y N -0.926 119.383 120.300 0.014 0.000 2.602 102 Y HA 0.602 5.151 4.550 -0.000 0.000 0.342 102 Y C -0.069 175.841 175.900 0.017 0.000 1.029 102 Y CA -1.754 56.355 58.100 0.014 0.000 1.080 102 Y CB 1.125 39.591 38.460 0.010 0.000 1.284 102 Y HN -0.209 nan 8.280 nan 0.000 0.485 103 I N 2.084 122.778 120.570 0.207 0.000 2.588 103 I HA -0.017 4.153 4.170 -0.000 0.000 0.283 103 I C 0.496 176.674 176.117 0.101 0.000 1.119 103 I CA -0.402 60.970 61.300 0.119 0.000 1.419 103 I CB 0.048 38.099 38.000 0.086 0.000 1.394 103 I HN 0.495 nan 8.210 nan 0.000 0.562 104 N N 5.104 123.849 118.700 0.076 0.000 2.498 104 N HA -0.037 4.703 4.740 -0.000 0.000 0.277 104 N C 0.562 176.091 175.510 0.032 0.000 1.208 104 N CA 0.307 53.388 53.050 0.052 0.000 1.029 104 N CB -0.020 38.493 38.487 0.043 0.000 1.403 104 N HN 0.496 nan 8.380 nan 0.000 0.500 105 D N 1.884 122.296 120.400 0.021 0.000 2.311 105 D HA -0.144 4.496 4.640 -0.000 0.000 0.212 105 D C 1.784 178.085 176.300 0.003 0.000 0.972 105 D CA 0.887 54.891 54.000 0.006 0.000 0.887 105 D CB 0.249 41.044 40.800 -0.008 0.000 0.915 105 D HN 0.576 nan 8.370 nan 0.000 0.497 106 M N -0.280 119.323 119.600 0.006 0.000 2.123 106 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 106 M C 2.062 178.366 176.300 0.008 0.000 1.069 106 M CA 1.228 56.531 55.300 0.005 0.000 1.133 106 M CB 0.070 32.673 32.600 0.005 0.000 1.356 106 M HN 0.076 nan 8.290 nan 0.000 0.415 107 A N 0.565 123.392 122.820 0.011 0.000 1.865 107 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 107 A C 1.979 179.574 177.584 0.018 0.000 1.191 107 A CA 1.741 53.784 52.037 0.010 0.000 0.623 107 A CB -1.132 17.877 19.000 0.016 0.000 0.826 107 A HN 0.553 nan 8.150 nan 0.000 0.444 108 L N 0.521 121.756 121.223 0.020 0.000 2.083 108 L HA -0.164 4.175 4.340 -0.000 0.000 0.209 108 L C 1.950 178.826 176.870 0.010 0.000 1.083 108 L CA 2.266 57.118 54.840 0.019 0.000 0.752 108 L CB -0.825 41.236 42.059 0.004 0.000 0.899 108 L HN 0.508 nan 8.230 nan 0.000 0.433 109 N N -0.690 118.013 118.700 0.004 0.000 2.106 109 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 109 N C 1.943 177.471 175.510 0.029 0.000 1.029 109 N CA 1.416 54.469 53.050 0.005 0.000 0.848 109 N CB -0.181 38.305 38.487 -0.001 0.000 1.007 109 N HN 0.309 nan 8.380 nan 0.000 0.423 110 I N 1.252 121.841 120.570 0.031 0.000 2.194 110 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 110 I C 2.027 178.194 176.117 0.084 0.000 1.093 110 I CA 1.182 62.511 61.300 0.048 0.000 1.355 110 I CB -0.166 37.844 38.000 0.017 0.000 1.046 110 I HN 0.171 nan 8.210 nan 0.000 0.413 111 I N 0.285 120.898 120.570 0.073 0.000 2.179 111 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 111 I C 2.514 178.752 176.117 0.202 0.000 1.088 111 I CA 1.465 62.840 61.300 0.125 0.000 1.357 111 I CB -0.354 37.723 38.000 0.128 0.000 1.051 111 I HN 0.138 nan 8.210 nan 0.000 0.409 112 K N 0.176 120.660 120.400 0.140 0.000 2.032 112 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 112 K C 2.375 179.038 176.600 0.105 0.000 1.048 112 K CA 1.648 58.005 56.287 0.117 0.000 0.927 112 K CB -0.297 32.203 32.500 -0.000 0.000 0.712 112 K HN 0.135 nan 8.250 nan 0.000 0.441 113 S N 0.799 116.553 115.700 0.091 0.000 2.359 113 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 113 S C 1.643 176.305 174.600 0.104 0.000 1.039 113 S CA 1.450 59.697 58.200 0.079 0.000 1.042 113 S CB -0.369 62.882 63.200 0.084 0.000 0.915 113 S HN 0.304 nan 8.310 nan 0.000 0.439 114 F N 1.383 121.335 119.950 0.004 0.000 2.269 114 F HA 0.036 4.562 4.527 -0.000 0.000 0.301 114 F C 1.506 177.298 175.800 -0.014 0.000 1.082 114 F CA 1.057 59.054 58.000 -0.004 0.000 1.360 114 F CB -0.060 38.941 39.000 0.002 0.000 1.041 114 F HN 0.134 nan 8.300 nan 0.000 0.512 115 L N -0.019 121.263 121.223 0.098 0.000 2.592 115 L HA 0.084 4.424 4.340 -0.000 0.000 0.227 115 L C 0.624 177.430 176.870 -0.105 0.000 1.127 115 L CA -0.285 54.555 54.840 0.001 0.000 0.884 115 L CB -0.226 41.893 42.059 0.101 0.000 1.065 115 L HN -0.043 nan 8.230 nan 0.000 0.457 116 L N 1.575 122.731 121.223 -0.110 0.000 2.540 116 L HA -0.097 4.242 4.340 -0.000 0.000 0.276 116 L C 0.443 177.195 176.870 -0.196 0.000 1.212 116 L CA 0.606 55.359 54.840 -0.146 0.000 0.893 116 L CB 0.194 42.193 42.059 -0.101 0.000 1.138 116 L HN 0.426 nan 8.230 nan 0.000 0.491 117 D N 2.127 122.351 120.400 -0.294 0.000 2.792 117 D HA -0.201 4.439 4.640 -0.000 0.000 0.231 117 D C 0.164 176.358 176.300 -0.176 0.000 1.160 117 D CA 1.144 54.961 54.000 -0.304 0.000 0.697 117 D CB -0.537 40.225 40.800 -0.064 0.000 1.070 117 D HN 0.567 nan 8.370 nan 0.000 0.426 118 K N -0.368 119.896 120.400 -0.227 0.000 2.168 118 K HA 0.534 4.854 4.320 -0.000 0.000 0.239 118 K C 0.215 176.778 176.600 -0.061 0.000 0.999 118 K CA -0.441 55.784 56.287 -0.104 0.000 0.900 118 K CB 1.315 33.743 32.500 -0.119 0.000 1.111 118 K HN -0.200 nan 8.250 nan 0.000 0.452 119 T N 1.657 116.230 114.554 0.032 0.000 2.833 119 T HA 0.373 4.723 4.350 -0.000 0.000 0.297 119 T C -0.109 174.582 174.700 -0.015 0.000 1.015 119 T CA -0.585 61.560 62.100 0.075 0.000 0.963 119 T CB 0.151 69.105 68.868 0.144 0.000 0.955 119 T HN 0.306 nan 8.240 nan 0.000 0.449 120 I N 3.354 123.882 120.570 -0.069 0.000 2.436 120 I HA 0.137 4.306 4.170 -0.000 0.000 0.289 120 I C 0.976 177.054 176.117 -0.065 0.000 1.083 120 I CA -0.087 61.144 61.300 -0.115 0.000 1.372 120 I CB 0.769 38.626 38.000 -0.239 0.000 1.408 120 I HN 0.641 nan 8.210 nan 0.000 0.516 121 D N 5.198 125.575 120.400 -0.039 0.000 2.301 121 D HA 0.113 4.753 4.640 -0.000 0.000 0.206 121 D C 0.154 176.449 176.300 -0.009 0.000 0.979 121 D CA 1.035 55.030 54.000 -0.008 0.000 0.874 121 D CB 0.851 41.664 40.800 0.022 0.000 0.968 121 D HN 0.214 nan 8.370 nan 0.000 0.510 122 V N 1.255 121.154 119.914 -0.026 0.000 2.851 122 V HA 0.260 4.380 4.120 -0.000 0.000 0.307 122 V C -1.206 174.858 176.094 -0.050 0.000 1.129 122 V CA -1.016 61.275 62.300 -0.015 0.000 0.932 122 V CB 3.012 34.853 31.823 0.030 0.000 1.024 122 V HN -0.070 nan 8.190 nan 0.000 0.426 123 L N 5.010 126.199 121.223 -0.057 0.000 2.298 123 L HA 0.716 5.056 4.340 -0.000 0.000 0.284 123 L C -0.971 175.917 176.870 0.031 0.000 1.013 123 L CA -0.248 54.546 54.840 -0.077 0.000 0.824 123 L CB 1.282 43.214 42.059 -0.211 0.000 1.221 123 L HN 0.665 nan 8.230 nan 0.000 0.418 124 L N 6.094 127.347 121.223 0.050 0.000 2.272 124 L HA 0.375 4.714 4.340 -0.000 0.000 0.284 124 L C -1.342 175.602 176.870 0.124 0.000 1.045 124 L CA -0.133 54.764 54.840 0.096 0.000 0.842 124 L CB 0.530 42.632 42.059 0.072 0.000 1.224 124 L HN 0.668 nan 8.230 nan 0.000 0.430 125 Y N 5.269 125.616 120.300 0.079 0.000 2.454 125 Y HA 0.560 5.109 4.550 -0.000 0.000 0.345 125 Y C -0.785 175.172 175.900 0.094 0.000 0.970 125 Y CA -0.633 57.530 58.100 0.106 0.000 1.204 125 Y CB 0.832 39.418 38.460 0.211 0.000 1.122 125 Y HN 0.329 nan 8.280 nan 0.000 0.514 126 V N 6.902 126.539 119.914 -0.461 0.000 2.439 126 V HA 0.340 4.459 4.120 -0.000 0.000 0.282 126 V C -0.183 175.645 176.094 -0.443 0.000 1.039 126 V CA -0.438 61.678 62.300 -0.308 0.000 0.913 126 V CB 1.297 33.017 31.823 -0.172 0.000 0.983 126 V HN 0.796 nan 8.190 nan 0.000 0.460 127 D N 2.590 122.852 120.400 -0.229 0.000 2.837 127 D HA 0.491 5.131 4.640 -0.000 0.000 0.294 127 D C -0.817 175.414 176.300 -0.115 0.000 1.158 127 D CA -0.786 53.117 54.000 -0.162 0.000 1.073 127 D CB 2.568 43.328 40.800 -0.067 0.000 1.419 127 D HN 0.427 nan 8.370 nan 0.000 0.584 128 R N 0.482 120.898 120.500 -0.141 0.000 2.778 128 R HA 0.342 4.682 4.340 -0.000 0.000 0.277 128 R C 0.704 176.880 176.300 -0.207 0.000 0.977 128 R CA -0.558 55.419 56.100 -0.204 0.000 0.950 128 R CB 1.425 31.512 30.300 -0.354 0.000 1.165 128 R HN 0.284 nan 8.270 nan 0.000 0.474 129 L N 1.845 122.924 121.223 -0.240 0.000 2.084 129 L HA 0.032 4.372 4.340 -0.000 0.000 0.202 129 L C 0.369 177.063 176.870 -0.294 0.000 1.074 129 L CA 1.605 56.330 54.840 -0.191 0.000 0.757 129 L CB -0.177 41.759 42.059 -0.205 0.000 0.918 129 L HN 0.724 nan 8.230 nan 0.000 0.444 130 D N 1.086 121.082 120.400 -0.674 0.000 2.671 130 D HA 0.248 4.888 4.640 -0.000 0.000 0.228 130 D C -0.069 175.819 176.300 -0.687 0.000 1.102 130 D CA 0.299 53.787 54.000 -0.852 0.000 1.044 130 D CB -0.219 39.884 40.800 -1.162 0.000 1.113 130 D HN 0.325 nan 8.370 nan 0.000 0.480 131 A N 1.059 123.568 122.820 -0.519 0.000 2.355 131 A HA 0.493 4.813 4.320 -0.000 0.000 0.317 131 A C -0.676 176.649 177.584 -0.432 0.000 1.094 131 A CA -0.874 50.839 52.037 -0.541 0.000 0.764 131 A CB 0.912 19.747 19.000 -0.275 0.000 1.230 131 A HN 0.269 nan 8.150 nan 0.000 0.448 132 Y N 1.165 121.494 120.300 0.048 0.000 2.458 132 Y HA 0.229 4.779 4.550 -0.000 0.000 0.256 132 Y C 1.079 176.981 175.900 0.003 0.000 1.159 132 Y CA -0.087 58.047 58.100 0.057 0.000 1.261 132 Y CB 0.177 38.690 38.460 0.088 0.000 1.119 132 Y HN 0.639 nan 8.280 nan 0.000 0.524 133 R N -0.555 119.991 120.500 0.077 0.000 2.817 133 R HA 0.836 5.176 4.340 -0.000 0.000 0.268 133 R C -1.810 174.485 176.300 -0.007 0.000 1.027 133 R CA -1.142 54.979 56.100 0.035 0.000 0.928 133 R CB 2.369 32.698 30.300 0.048 0.000 1.228 133 R HN -0.187 nan 8.270 nan 0.000 0.469 134 V N 1.550 121.458 119.914 -0.010 0.000 2.823 134 V HA 0.267 4.387 4.120 -0.000 0.000 0.296 134 V C -1.610 174.472 176.094 -0.020 0.000 1.250 134 V CA -0.520 61.768 62.300 -0.020 0.000 0.939 134 V CB 2.107 33.911 31.823 -0.031 0.000 1.062 134 V HN 1.076 nan 8.190 nan 0.000 0.433 135 D N 3.279 123.666 120.400 -0.021 0.000 2.825 135 D HA 0.267 4.906 4.640 -0.000 0.000 0.327 135 D C 0.336 176.621 176.300 -0.024 0.000 1.277 135 D CA -0.612 53.375 54.000 -0.022 0.000 0.950 135 D CB 0.596 41.384 40.800 -0.019 0.000 1.438 135 D HN 0.183 nan 8.370 nan 0.000 0.526 136 N N -0.164 118.521 118.700 -0.024 0.000 2.513 136 N HA -0.077 4.663 4.740 -0.000 0.000 0.187 136 N C 1.482 176.981 175.510 -0.017 0.000 1.056 136 N CA 0.175 53.211 53.050 -0.022 0.000 0.907 136 N CB -0.012 38.463 38.487 -0.019 0.000 0.954 136 N HN 0.358 nan 8.380 nan 0.000 0.445 137 L N 1.318 122.529 121.223 -0.019 0.000 2.027 137 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 137 L C 1.270 178.148 176.870 0.013 0.000 1.074 137 L CA 1.758 56.591 54.840 -0.012 0.000 0.745 137 L CB -0.412 41.631 42.059 -0.026 0.000 0.898 137 L HN 0.055 nan 8.230 nan 0.000 0.433 138 D N 0.074 120.481 120.400 0.012 0.000 2.144 138 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 138 D C 2.056 178.357 176.300 0.001 0.000 0.984 138 D CA 1.157 55.174 54.000 0.029 0.000 0.834 138 D CB 0.121 40.930 40.800 0.015 0.000 0.955 138 D HN 0.374 nan 8.370 nan 0.000 0.465 139 K N 0.643 121.030 120.400 -0.021 0.000 2.063 139 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 139 K C 2.304 178.900 176.600 -0.006 0.000 1.048 139 K CA 0.422 56.687 56.287 -0.037 0.000 0.928 139 K CB -0.185 32.292 32.500 -0.037 0.000 0.713 139 K HN 0.099 nan 8.250 nan 0.000 0.442 140 L N 0.910 122.142 121.223 0.016 0.000 2.042 140 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 140 L C 2.136 179.046 176.870 0.066 0.000 1.076 140 L CA 1.263 56.127 54.840 0.040 0.000 0.749 140 L CB -0.171 41.915 42.059 0.046 0.000 0.893 140 L HN 0.056 nan 8.230 nan 0.000 0.432 141 V N -0.135 119.828 119.914 0.082 0.000 2.295 141 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 141 V C 2.752 178.937 176.094 0.152 0.000 1.049 141 V CA 1.696 64.079 62.300 0.140 0.000 1.024 141 V CB -0.938 31.007 31.823 0.203 0.000 0.648 141 V HN 0.561 nan 8.190 nan 0.000 0.447 142 A N -0.399 122.465 122.820 0.073 0.000 1.908 142 A HA -0.276 4.043 4.320 -0.000 0.000 0.218 142 A C 2.366 180.068 177.584 0.197 0.000 1.181 142 A CA 2.244 54.338 52.037 0.095 0.000 0.627 142 A CB -0.487 18.398 19.000 -0.192 0.000 0.818 142 A HN 0.512 nan 8.150 nan 0.000 0.445 143 K N -0.419 120.039 120.400 0.097 0.000 2.025 143 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 143 K C 2.220 178.878 176.600 0.097 0.000 1.049 143 K CA 1.122 57.465 56.287 0.092 0.000 0.933 143 K CB -0.335 32.193 32.500 0.046 0.000 0.714 143 K HN 0.361 nan 8.250 nan 0.000 0.438 144 A N 1.472 124.343 122.820 0.085 0.000 1.908 144 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 144 A C 2.076 179.671 177.584 0.018 0.000 1.181 144 A CA 1.557 53.620 52.037 0.043 0.000 0.627 144 A CB -0.593 18.440 19.000 0.056 0.000 0.818 144 A HN 0.353 nan 8.150 nan 0.000 0.445 145 I N -0.567 120.075 120.570 0.119 0.000 2.226 145 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 145 I C 2.563 178.743 176.117 0.106 0.000 1.100 145 I CA 1.754 63.138 61.300 0.141 0.000 1.374 145 I CB -0.565 37.574 38.000 0.230 0.000 1.057 145 I HN 0.269 nan 8.210 nan 0.000 0.413 146 T N -0.055 114.629 114.554 0.217 0.000 2.777 146 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 146 T C 1.480 176.213 174.700 0.054 0.000 1.040 146 T CA 1.428 63.653 62.100 0.208 0.000 1.141 146 T CB -0.302 68.734 68.868 0.281 0.000 0.868 146 T HN 0.292 nan 8.240 nan 0.000 0.444 147 D N 1.124 121.526 120.400 0.003 0.000 2.144 147 D HA -0.029 4.611 4.640 -0.000 0.000 0.199 147 D C 2.409 178.601 176.300 -0.179 0.000 0.984 147 D CA 0.879 54.844 54.000 -0.059 0.000 0.834 147 D CB -0.366 40.405 40.800 -0.049 0.000 0.955 147 D HN 0.255 nan 8.370 nan 0.000 0.465 148 S N -0.470 115.018 115.700 -0.353 0.000 2.368 148 S HA -0.060 4.410 4.470 -0.000 0.000 0.224 148 S C 1.072 175.119 174.600 -0.922 0.000 1.029 148 S CA 0.791 58.523 58.200 -0.781 0.000 0.988 148 S CB -0.009 62.478 63.200 -1.188 0.000 0.838 148 S HN 0.246 nan 8.310 nan 0.000 0.462 149 F N 0.232 120.159 119.950 -0.039 0.000 2.781 149 F HA 0.480 5.007 4.527 -0.000 0.000 0.322 149 F C 0.975 176.752 175.800 -0.039 0.000 1.108 149 F CA -0.091 57.876 58.000 -0.056 0.000 1.179 149 F CB 0.096 39.036 39.000 -0.099 0.000 1.072 149 F HN 0.214 nan 8.300 nan 0.000 0.545 150 G N 1.022 109.881 108.800 0.097 0.000 2.712 150 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 150 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 150 G C 0.492 175.467 174.900 0.125 0.000 1.321 150 G CA -0.600 44.557 45.100 0.096 0.000 0.813 150 G HN 0.168 nan 8.290 nan 0.000 0.599 151 K N 0.328 120.816 120.400 0.148 0.000 2.286 151 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 151 K C 2.631 179.358 176.600 0.212 0.000 1.045 151 K CA 1.642 58.064 56.287 0.225 0.000 0.935 151 K CB -0.292 32.302 32.500 0.156 0.000 0.737 151 K HN 0.736 nan 8.250 nan 0.000 0.460 152 G N 1.208 110.080 108.800 0.119 0.000 2.448 152 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 152 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 152 G C 1.361 176.283 174.900 0.037 0.000 1.135 152 G CA -0.026 45.125 45.100 0.085 0.000 0.784 152 G HN 0.252 nan 8.290 nan 0.000 0.543 153 I N -0.791 119.751 120.570 -0.046 0.000 2.567 153 I HA -0.103 4.067 4.170 -0.000 0.000 0.257 153 I C 2.090 178.047 176.117 -0.266 0.000 1.184 153 I CA 0.818 61.994 61.300 -0.208 0.000 1.451 153 I CB 0.022 37.815 38.000 -0.344 0.000 1.089 153 I HN 0.368 nan 8.210 nan 0.000 0.441 154 W N 0.692 122.013 121.300 0.036 0.000 2.584 154 W HA -0.068 4.592 4.660 -0.001 0.000 0.264 154 W C 2.070 178.600 176.519 0.019 0.000 1.264 154 W CA 0.015 57.371 57.345 0.018 0.000 1.306 154 W CB -0.429 29.033 29.460 0.002 0.000 1.110 154 W HN 0.103 nan 8.180 nan 0.000 0.606 155 N N 0.579 119.393 118.700 0.191 0.000 2.588 155 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 155 N C 1.072 176.632 175.510 0.083 0.000 1.094 155 N CA 1.110 54.232 53.050 0.119 0.000 0.921 155 N CB -0.151 38.388 38.487 0.085 0.000 0.959 155 N HN 0.164 nan 8.380 nan 0.000 0.448 156 K N -0.404 120.029 120.400 0.056 0.000 2.501 156 K HA 0.291 4.610 4.320 -0.000 0.000 0.204 156 K C -0.208 176.413 176.600 0.034 0.000 1.067 156 K CA -0.209 56.095 56.287 0.029 0.000 1.060 156 K CB 1.145 33.636 32.500 -0.015 0.000 0.873 156 K HN -0.017 nan 8.250 nan 0.000 0.540 157 A N 1.170 124.044 122.820 0.090 0.000 2.316 157 A HA 0.712 5.031 4.320 -0.000 0.000 0.284 157 A C -0.233 177.457 177.584 0.176 0.000 1.115 157 A CA -0.321 51.798 52.037 0.136 0.000 0.812 157 A CB 0.457 19.656 19.000 0.331 0.000 1.064 157 A HN 0.204 nan 8.150 nan 0.000 0.489 158 I N 1.373 122.055 120.570 0.186 0.000 2.582 158 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 158 I C -0.819 175.447 176.117 0.248 0.000 1.066 158 I CA -0.785 60.630 61.300 0.192 0.000 1.053 158 I CB 2.298 40.392 38.000 0.156 0.000 1.241 158 I HN 0.310 nan 8.210 nan 0.000 0.421 159 V N 5.091 125.155 119.914 0.249 0.000 2.407 159 V HA 0.595 4.715 4.120 -0.000 0.000 0.278 159 V C 0.251 176.475 176.094 0.217 0.000 1.037 159 V CA -0.375 62.098 62.300 0.288 0.000 0.900 159 V CB 1.444 33.433 31.823 0.277 0.000 0.983 159 V HN 0.805 nan 8.190 nan 0.000 0.459 160 A N 6.898 129.818 122.820 0.166 0.000 2.328 160 A HA 0.671 4.991 4.320 -0.000 0.000 0.318 160 A C -0.516 177.082 177.584 0.023 0.000 1.347 160 A CA -0.498 51.593 52.037 0.090 0.000 0.842 160 A CB 0.194 19.232 19.000 0.063 0.000 1.148 160 A HN 0.809 nan 8.150 nan 0.000 0.499 161 L N 3.803 125.043 121.223 0.029 0.000 2.342 161 L HA 0.241 4.581 4.340 -0.000 0.000 0.285 161 L C 1.289 178.098 176.870 -0.102 0.000 1.095 161 L CA -0.379 54.449 54.840 -0.020 0.000 0.843 161 L CB 0.373 42.453 42.059 0.035 0.000 1.201 161 L HN 0.867 nan 8.230 nan 0.000 0.445 162 T N -1.123 113.380 114.554 -0.085 0.000 2.729 162 T HA 0.164 4.514 4.350 -0.000 0.000 0.298 162 T C 0.490 175.200 174.700 0.018 0.000 1.013 162 T CA -0.310 61.739 62.100 -0.086 0.000 0.957 162 T CB 0.344 69.213 68.868 0.002 0.000 1.130 162 T HN 0.738 nan 8.240 nan 0.000 0.526 163 H N -1.665 117.273 119.070 -0.220 0.000 2.770 163 H HA -0.104 4.452 4.556 -0.000 0.000 0.309 163 H C 1.177 176.421 175.328 -0.139 0.000 1.206 163 H CA 0.521 56.468 56.048 -0.170 0.000 1.147 163 H CB -1.834 27.820 29.762 -0.180 0.000 1.422 163 H HN 0.865 nan 8.280 nan 0.000 0.420 164 A N 0.069 122.844 122.820 -0.075 0.000 2.066 164 A HA -0.087 4.232 4.320 -0.000 0.000 0.218 164 A C 1.481 179.153 177.584 0.147 0.000 1.157 164 A CA 0.896 52.935 52.037 0.003 0.000 0.670 164 A CB 0.072 18.991 19.000 -0.135 0.000 0.804 164 A HN 0.545 nan 8.150 nan 0.000 0.453 165 Q N -0.461 119.377 119.800 0.064 0.000 2.513 165 Q HA 0.402 4.742 4.340 -0.000 0.000 0.227 165 Q C -1.412 174.708 176.000 0.201 0.000 1.257 165 Q CA -0.119 55.729 55.803 0.074 0.000 0.915 165 Q CB -0.381 28.365 28.738 0.012 0.000 1.507 165 Q HN 0.414 nan 8.270 nan 0.000 0.543 166 F N 1.033 121.018 119.950 0.057 0.000 2.604 166 F HA 0.381 4.908 4.527 -0.000 0.000 0.316 166 F C -1.460 174.393 175.800 0.087 0.000 1.136 166 F CA -0.647 57.386 58.000 0.054 0.000 0.989 166 F CB 1.729 40.745 39.000 0.027 0.000 1.258 166 F HN 0.080 nan 8.300 nan 0.000 0.451 167 S N 7.157 122.448 115.700 -0.681 0.000 2.420 167 S HA 0.474 4.944 4.470 -0.000 0.000 0.313 167 S C -2.528 171.367 174.600 -1.175 0.000 1.079 167 S CA -1.106 56.713 58.200 -0.635 0.000 1.104 167 S CB 0.816 63.816 63.200 -0.334 0.000 0.969 167 S HN 0.376 nan 8.310 nan 0.000 0.471 168 P HA 0.226 nan 4.420 nan 0.000 0.269 168 P C -2.502 174.581 177.300 -0.363 0.000 1.217 168 P CA -0.940 61.680 63.100 -0.800 0.000 0.783 168 P CB -0.243 31.275 31.700 -0.304 0.000 0.898 169 P HA 0.200 nan 4.420 nan 0.000 0.283 169 P C -0.465 176.818 177.300 -0.027 0.000 1.271 169 P CA -0.229 62.818 63.100 -0.088 0.000 0.841 169 P CB 0.457 32.128 31.700 -0.049 0.000 1.122 170 D N -0.101 120.281 120.400 -0.030 0.000 2.772 170 D HA -0.165 4.475 4.640 -0.000 0.000 0.233 170 D C 0.800 177.097 176.300 -0.005 0.000 1.143 170 D CA 1.521 55.513 54.000 -0.012 0.000 0.700 170 D CB -1.507 39.293 40.800 -0.000 0.000 1.076 170 D HN 0.918 nan 8.370 nan 0.000 0.430 171 G N -0.109 108.679 108.800 -0.020 0.000 2.258 171 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.274 171 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.274 171 G C 0.320 175.227 174.900 0.012 0.000 1.021 171 G CA 0.530 45.622 45.100 -0.013 0.000 0.798 171 G HN 0.472 nan 8.290 nan 0.000 0.507 172 L N 1.172 122.412 121.223 0.029 0.000 2.455 172 L HA 0.488 4.828 4.340 -0.000 0.000 0.272 172 L C -1.564 175.359 176.870 0.088 0.000 1.174 172 L CA -1.888 52.998 54.840 0.076 0.000 0.869 172 L CB 0.263 42.405 42.059 0.138 0.000 1.130 172 L HN -0.055 nan 8.230 nan 0.000 0.474 173 P HA -0.042 nan 4.420 nan 0.000 0.263 173 P C 0.068 177.483 177.300 0.193 0.000 1.195 173 P CA 0.214 63.389 63.100 0.125 0.000 0.762 173 P CB 0.182 31.946 31.700 0.107 0.000 0.799 174 Y N 4.677 125.029 120.300 0.086 0.000 2.096 174 Y HA -0.379 4.171 4.550 -0.000 0.000 0.276 174 Y C 2.002 178.051 175.900 0.249 0.000 1.209 174 Y CA 2.598 60.780 58.100 0.137 0.000 1.137 174 Y CB -0.310 38.193 38.460 0.071 0.000 0.956 174 Y HN 0.483 nan 8.280 nan 0.000 0.506 175 D N -0.815 119.770 120.400 0.309 0.000 2.224 175 D HA -0.204 4.435 4.640 -0.000 0.000 0.205 175 D C 1.841 178.246 176.300 0.176 0.000 0.965 175 D CA 1.402 55.567 54.000 0.275 0.000 0.852 175 D CB -0.514 40.434 40.800 0.248 0.000 0.947 175 D HN 0.669 nan 8.370 nan 0.000 0.494 176 E N -0.447 119.843 120.200 0.150 0.000 2.107 176 E HA -0.130 4.219 4.350 -0.000 0.000 0.191 176 E C 1.931 178.588 176.600 0.095 0.000 0.982 176 E CA 0.272 56.730 56.400 0.097 0.000 0.809 176 E CB -0.206 29.549 29.700 0.093 0.000 0.756 176 E HN 0.254 nan 8.360 nan 0.000 0.459 177 F N 0.594 120.565 119.950 0.035 0.000 2.113 177 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 177 F C 1.918 177.756 175.800 0.063 0.000 1.103 177 F CA 1.307 59.341 58.000 0.058 0.000 1.248 177 F CB -0.432 38.630 39.000 0.104 0.000 0.999 177 F HN 0.107 nan 8.300 nan 0.000 0.475 178 F N 0.626 120.596 119.950 0.033 0.000 2.161 178 F HA -0.142 4.384 4.527 -0.000 0.000 0.300 178 F C 2.736 178.475 175.800 -0.101 0.000 1.089 178 F CA 1.589 59.554 58.000 -0.059 0.000 1.282 178 F CB -1.322 37.611 39.000 -0.111 0.000 1.010 178 F HN 0.142 nan 8.300 nan 0.000 0.485 179 S N -0.036 115.534 115.700 -0.217 0.000 2.383 179 S HA -0.153 4.316 4.470 -0.000 0.000 0.227 179 S C 2.128 176.565 174.600 -0.272 0.000 1.026 179 S CA 1.190 59.191 58.200 -0.332 0.000 0.981 179 S CB -0.355 62.743 63.200 -0.169 0.000 0.818 179 S HN 0.464 nan 8.310 nan 0.000 0.472 180 K N 0.548 120.809 120.400 -0.232 0.000 2.076 180 K HA 0.003 4.322 4.320 -0.000 0.000 0.204 180 K C 2.446 178.888 176.600 -0.263 0.000 1.051 180 K CA 1.050 57.203 56.287 -0.224 0.000 0.949 180 K CB -0.297 32.081 32.500 -0.203 0.000 0.726 180 K HN 0.283 nan 8.250 nan 0.000 0.443 181 R N 1.620 121.899 120.500 -0.370 0.000 2.083 181 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 181 R C 2.162 178.353 176.300 -0.182 0.000 1.137 181 R CA 2.053 57.961 56.100 -0.320 0.000 0.951 181 R CB -0.668 29.387 30.300 -0.407 0.000 0.851 181 R HN -0.036 nan 8.270 nan 0.000 0.434 182 S N 0.247 115.824 115.700 -0.206 0.000 2.368 182 S HA -0.140 4.329 4.470 -0.000 0.000 0.225 182 S C 1.741 176.245 174.600 -0.159 0.000 1.030 182 S CA 1.486 59.570 58.200 -0.193 0.000 0.999 182 S CB -0.264 62.695 63.200 -0.401 0.000 0.844 182 S HN 0.469 nan 8.310 nan 0.000 0.459 183 E N 0.629 120.724 120.200 -0.175 0.000 2.047 183 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 183 E C 2.295 178.826 176.600 -0.114 0.000 0.987 183 E CA 0.893 57.211 56.400 -0.137 0.000 0.799 183 E CB -0.181 29.441 29.700 -0.131 0.000 0.752 183 E HN 0.481 nan 8.360 nan 0.000 0.449 184 A N 0.850 123.600 122.820 -0.116 0.000 1.898 184 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 184 A C 2.072 179.604 177.584 -0.087 0.000 1.181 184 A CA 0.991 52.971 52.037 -0.096 0.000 0.620 184 A CB -0.447 18.496 19.000 -0.095 0.000 0.819 184 A HN 0.282 nan 8.150 nan 0.000 0.442 185 L N -0.395 120.779 121.223 -0.082 0.000 2.109 185 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 185 L C 2.161 178.977 176.870 -0.090 0.000 1.086 185 L CA 1.365 56.169 54.840 -0.059 0.000 0.760 185 L CB -0.494 41.557 42.059 -0.012 0.000 0.910 185 L HN 0.378 nan 8.230 nan 0.000 0.437 186 L N -0.640 120.524 121.223 -0.099 0.000 2.083 186 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 186 L C 2.618 179.395 176.870 -0.155 0.000 1.083 186 L CA 1.382 56.144 54.840 -0.129 0.000 0.752 186 L CB -0.578 41.418 42.059 -0.105 0.000 0.899 186 L HN 0.427 nan 8.230 nan 0.000 0.433 187 Q N 0.300 120.025 119.800 -0.124 0.000 2.020 187 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 187 Q C 2.081 178.001 176.000 -0.133 0.000 0.982 187 Q CA 2.405 58.138 55.803 -0.118 0.000 0.838 187 Q CB -1.081 27.603 28.738 -0.091 0.000 0.899 187 Q HN 0.221 nan 8.270 nan 0.000 0.423 188 V N -0.048 119.793 119.914 -0.121 0.000 2.287 188 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 188 V C 2.350 178.336 176.094 -0.181 0.000 1.053 188 V CA 1.819 64.047 62.300 -0.120 0.000 1.027 188 V CB -0.419 31.353 31.823 -0.085 0.000 0.646 188 V HN 0.401 nan 8.190 nan 0.000 0.447 189 V N 0.219 119.983 119.914 -0.249 0.000 2.252 189 V HA -0.325 3.794 4.120 -0.000 0.000 0.249 189 V C 2.572 178.365 176.094 -0.502 0.000 1.056 189 V CA 2.628 64.662 62.300 -0.443 0.000 1.022 189 V CB -0.927 30.550 31.823 -0.577 0.000 0.641 189 V HN 0.508 nan 8.190 nan 0.000 0.445 190 R N -0.005 120.262 120.500 -0.389 0.000 2.081 190 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 190 R C 2.589 178.748 176.300 -0.236 0.000 1.131 190 R CA 1.695 57.597 56.100 -0.330 0.000 0.960 190 R CB -0.591 29.575 30.300 -0.223 0.000 0.856 190 R HN 0.516 nan 8.270 nan 0.000 0.436 191 S N 0.210 115.802 115.700 -0.180 0.000 2.351 191 S HA -0.140 4.329 4.470 -0.000 0.000 0.220 191 S C 2.083 176.611 174.600 -0.119 0.000 1.035 191 S CA 1.538 59.662 58.200 -0.126 0.000 1.031 191 S CB -0.592 62.548 63.200 -0.099 0.000 0.928 191 S HN 0.623 nan 8.310 nan 0.000 0.433 192 G N 0.849 109.567 108.800 -0.136 0.000 2.422 192 G HA2 0.036 3.996 3.960 -0.000 0.000 0.218 192 G HA3 0.036 3.996 3.960 -0.000 0.000 0.218 192 G C 1.394 176.246 174.900 -0.079 0.000 1.140 192 G CA 0.774 45.820 45.100 -0.090 0.000 0.775 192 G HN 0.590 nan 8.290 nan 0.000 0.545 193 A N 0.690 123.405 122.820 -0.174 0.000 2.167 193 A HA 0.326 4.646 4.320 -0.000 0.000 0.214 193 A C 1.720 179.265 177.584 -0.065 0.000 1.151 193 A CA 1.292 53.256 52.037 -0.121 0.000 0.735 193 A CB -0.569 18.125 19.000 -0.509 0.000 0.802 193 A HN 1.298 nan 8.150 nan 0.000 0.467 194 S N -1.475 114.171 115.700 -0.091 0.000 3.484 194 S HA -0.160 4.310 4.470 -0.000 0.000 0.384 194 S C 0.012 174.581 174.600 -0.051 0.000 0.932 194 S CA 0.982 59.146 58.200 -0.060 0.000 1.293 194 S CB -2.693 60.493 63.200 -0.024 0.000 0.919 194 S HN 0.495 nan 8.310 nan 0.000 0.540 195 L N 0.518 121.684 121.223 -0.095 0.000 2.635 195 L HA 0.672 5.011 4.340 -0.000 0.000 0.250 195 L C 0.991 177.824 176.870 -0.062 0.000 1.117 195 L CA -1.232 53.566 54.840 -0.071 0.000 0.834 195 L CB 0.553 42.541 42.059 -0.119 0.000 1.544 195 L HN 0.345 nan 8.230 nan 0.000 0.511 203 D N 2.455 122.869 120.400 0.023 0.000 2.467 203 D HA 0.406 5.046 4.640 -0.000 0.000 0.220 203 D C -0.386 175.944 176.300 0.049 0.000 1.103 203 D CA -0.191 53.829 54.000 0.033 0.000 0.886 203 D CB 0.273 41.095 40.800 0.037 0.000 1.025 203 D HN 0.416 nan 8.370 nan 0.000 0.514 204 I N 4.492 125.090 120.570 0.047 0.000 2.388 204 I HA 0.449 4.619 4.170 -0.000 0.000 0.281 204 I C -2.506 173.663 176.117 0.086 0.000 1.046 204 I CA -2.430 58.917 61.300 0.079 0.000 1.187 204 I CB 0.994 39.033 38.000 0.066 0.000 1.351 204 I HN 0.199 nan 8.210 nan 0.000 0.472 205 P HA 0.176 nan 4.420 nan 0.000 0.272 205 P C -1.103 176.288 177.300 0.152 0.000 1.223 205 P CA -0.206 62.965 63.100 0.118 0.000 0.784 205 P CB 1.060 32.834 31.700 0.122 0.000 0.923 206 V N 2.512 122.531 119.914 0.176 0.000 2.448 206 V HA 0.488 4.607 4.120 -0.000 0.000 0.295 206 V C 0.256 176.569 176.094 0.365 0.000 1.025 206 V CA -0.718 61.728 62.300 0.244 0.000 0.859 206 V CB 1.743 33.676 31.823 0.184 0.000 0.988 206 V HN 0.468 nan 8.190 nan 0.000 0.431 207 V N 3.397 123.500 119.914 0.315 0.000 2.864 207 V HA 0.740 4.860 4.120 -0.000 0.000 0.314 207 V C -0.739 175.426 176.094 0.118 0.000 1.073 207 V CA -0.869 61.598 62.300 0.278 0.000 0.956 207 V CB 1.997 33.991 31.823 0.285 0.000 1.023 207 V HN 0.664 nan 8.190 nan 0.000 0.435 208 L N 4.053 125.258 121.223 -0.031 0.000 2.322 208 L HA 0.632 4.972 4.340 -0.000 0.000 0.279 208 L C -0.424 176.277 176.870 -0.281 0.000 1.036 208 L CA -0.461 54.248 54.840 -0.219 0.000 0.807 208 L CB 1.693 43.534 42.059 -0.364 0.000 1.226 208 L HN 0.552 nan 8.230 nan 0.000 0.433 209 I N 2.296 122.584 120.570 -0.470 0.000 2.545 209 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 209 I C -0.748 174.743 176.117 -1.043 0.000 1.040 209 I CA -0.571 60.108 61.300 -1.035 0.000 1.068 209 I CB 2.296 39.864 38.000 -0.719 0.000 1.251 209 I HN 0.515 nan 8.210 nan 0.000 0.424 210 E N 4.961 124.216 120.200 -1.575 0.000 2.267 210 E HA 0.289 4.638 4.350 -0.000 0.000 0.248 210 E C -0.254 176.163 176.600 -0.306 0.000 0.899 210 E CA -0.314 55.694 56.400 -0.653 0.000 0.764 210 E CB 0.540 30.051 29.700 -0.314 0.000 1.227 210 E HN 0.374 nan 8.360 nan 0.000 0.421 211 N N 1.763 120.317 118.700 -0.244 0.000 2.515 211 N HA -0.053 4.687 4.740 -0.000 0.000 0.185 211 N C 0.172 175.692 175.510 0.017 0.000 1.109 211 N CA 0.164 53.203 53.050 -0.018 0.000 0.903 211 N CB 0.331 38.772 38.487 -0.076 0.000 0.969 211 N HN 0.354 nan 8.380 nan 0.000 0.450 212 S N -0.564 115.113 115.700 -0.038 0.000 2.576 212 S HA 0.285 4.754 4.470 -0.000 0.000 0.276 212 S C 1.552 176.170 174.600 0.030 0.000 1.339 212 S CA -0.440 57.742 58.200 -0.029 0.000 1.039 212 S CB 1.195 64.362 63.200 -0.054 0.000 0.902 212 S HN 0.325 nan 8.310 nan 0.000 0.516 213 G N 3.265 112.078 108.800 0.021 0.000 2.443 213 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 213 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 213 G C 1.219 176.134 174.900 0.025 0.000 1.131 213 G CA 0.546 45.665 45.100 0.032 0.000 0.775 213 G HN 0.863 nan 8.290 nan 0.000 0.547 214 R N -0.358 120.151 120.500 0.014 0.000 2.346 214 R HA 0.216 4.556 4.340 -0.000 0.000 0.225 214 R C 0.488 176.796 176.300 0.014 0.000 0.987 214 R CA -0.352 55.754 56.100 0.011 0.000 1.106 214 R CB -1.115 29.188 30.300 0.004 0.000 1.090 214 R HN 0.165 nan 8.270 nan 0.000 0.502 215 C N 2.657 121.975 119.300 0.030 0.000 2.632 215 C HA 0.210 4.670 4.460 -0.000 0.000 0.415 215 C C -0.043 174.966 174.990 0.031 0.000 1.332 215 C CA -0.928 58.116 59.018 0.043 0.000 1.874 215 C CB -0.408 27.395 27.740 0.105 0.000 2.596 215 C HN 0.559 nan 8.230 nan 0.000 0.590 216 N N 4.711 123.419 118.700 0.014 0.000 2.411 216 N HA 0.084 4.823 4.740 -0.000 0.000 0.265 216 N C -0.152 175.357 175.510 -0.000 0.000 1.266 216 N CA 0.646 53.694 53.050 -0.002 0.000 0.889 216 N CB 0.367 38.841 38.487 -0.022 0.000 1.069 216 N HN 0.674 nan 8.380 nan 0.000 0.476 217 K N 1.531 121.925 120.400 -0.009 0.000 2.126 217 K HA 0.135 4.454 4.320 -0.000 0.000 0.257 217 K C 0.724 177.308 176.600 -0.025 0.000 1.007 217 K CA -0.680 55.595 56.287 -0.021 0.000 0.928 217 K CB 0.572 33.059 32.500 -0.021 0.000 1.013 217 K HN 0.605 nan 8.250 nan 0.000 0.473 218 N N -0.200 118.480 118.700 -0.033 0.000 2.566 218 N HA 0.038 4.778 4.740 -0.000 0.000 0.299 218 N C 0.169 175.662 175.510 -0.028 0.000 1.277 218 N CA -0.384 52.648 53.050 -0.031 0.000 0.965 218 N CB 0.119 38.586 38.487 -0.033 0.000 1.142 218 N HN 0.494 nan 8.380 nan 0.000 0.596 219 D N -1.172 119.213 120.400 -0.024 0.000 2.149 219 D HA -0.084 4.555 4.640 -0.000 0.000 0.198 219 D C 0.684 176.970 176.300 -0.023 0.000 0.990 219 D CA 1.501 55.489 54.000 -0.021 0.000 0.839 219 D CB -0.010 40.779 40.800 -0.018 0.000 0.948 219 D HN 0.559 nan 8.370 nan 0.000 0.460 220 S N -0.606 115.078 115.700 -0.028 0.000 2.593 220 S HA 0.049 4.519 4.470 -0.000 0.000 0.217 220 S C 0.396 174.975 174.600 -0.035 0.000 0.966 220 S CA 0.403 58.585 58.200 -0.030 0.000 0.914 220 S CB 0.463 63.642 63.200 -0.034 0.000 0.776 220 S HN 0.256 nan 8.310 nan 0.000 0.523 221 D N 1.201 121.579 120.400 -0.036 0.000 3.099 221 D HA -0.148 4.492 4.640 -0.000 0.000 0.213 221 D C -0.551 175.714 176.300 -0.058 0.000 1.121 221 D CA 0.631 54.608 54.000 -0.037 0.000 0.951 221 D CB -1.424 39.360 40.800 -0.027 0.000 1.102 221 D HN 0.611 nan 8.370 nan 0.000 0.423 222 E N 0.666 120.820 120.200 -0.077 0.000 2.343 222 E HA 0.236 4.586 4.350 -0.000 0.000 0.269 222 E C 0.210 176.735 176.600 -0.124 0.000 1.047 222 E CA -0.628 55.694 56.400 -0.130 0.000 0.874 222 E CB 0.736 30.347 29.700 -0.148 0.000 1.033 222 E HN 0.117 nan 8.360 nan 0.000 0.409 223 K N 1.833 122.118 120.400 -0.191 0.000 2.419 223 K HA 0.070 4.390 4.320 -0.000 0.000 0.282 223 K C -0.161 176.406 176.600 -0.055 0.000 1.056 223 K CA 0.012 56.227 56.287 -0.119 0.000 1.035 223 K CB 0.082 32.456 32.500 -0.210 0.000 0.921 223 K HN 0.321 nan 8.250 nan 0.000 0.472 224 V N 1.416 121.352 119.914 0.038 0.000 2.769 224 V HA 0.478 4.598 4.120 -0.000 0.000 0.312 224 V C -0.107 176.029 176.094 0.070 0.000 1.061 224 V CA -1.299 61.037 62.300 0.059 0.000 0.931 224 V CB 1.340 33.160 31.823 -0.006 0.000 1.010 224 V HN 0.545 nan 8.190 nan 0.000 0.433 225 L N 3.414 124.667 121.223 0.050 0.000 2.464 225 L HA 0.349 4.688 4.340 -0.000 0.000 0.264 225 L C -1.312 175.446 176.870 -0.188 0.000 1.199 225 L CA -1.382 53.419 54.840 -0.064 0.000 0.818 225 L CB 0.563 42.586 42.059 -0.060 0.000 1.102 225 L HN 0.438 nan 8.230 nan 0.000 0.473 226 P HA -0.169 nan 4.420 nan 0.000 0.217 226 P C 0.420 177.476 177.300 -0.408 0.000 1.148 226 P CA 1.237 64.028 63.100 -0.515 0.000 0.828 226 P CB -0.089 30.997 31.700 -1.023 0.000 0.783 227 N N -1.335 117.152 118.700 -0.354 0.000 2.362 227 N HA 0.123 4.863 4.740 -0.000 0.000 0.211 227 N C 1.077 176.554 175.510 -0.055 0.000 1.170 227 N CA 0.445 53.434 53.050 -0.102 0.000 0.828 227 N CB -1.254 37.278 38.487 0.076 0.000 1.034 227 N HN 0.117 nan 8.380 nan 0.000 0.475 228 G N -0.108 108.642 108.800 -0.084 0.000 2.166 228 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 228 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 228 G C -0.128 174.756 174.900 -0.026 0.000 0.986 228 G CA 0.360 45.432 45.100 -0.047 0.000 0.683 228 G HN 0.479 nan 8.290 nan 0.000 0.527 229 I N 1.135 121.690 120.570 -0.026 0.000 2.428 229 I HA 0.492 4.662 4.170 -0.000 0.000 0.289 229 I C 1.125 177.251 176.117 0.016 0.000 1.019 229 I CA -0.376 60.915 61.300 -0.014 0.000 1.351 229 I CB 1.563 39.520 38.000 -0.071 0.000 1.412 229 I HN 0.236 nan 8.210 nan 0.000 0.513 230 A N 7.895 130.719 122.820 0.007 0.000 2.438 230 A HA 0.024 4.344 4.320 -0.000 0.000 0.280 230 A C 1.033 178.624 177.584 0.013 0.000 1.160 230 A CA -0.427 51.592 52.037 -0.031 0.000 0.821 230 A CB -0.231 18.726 19.000 -0.072 0.000 1.101 230 A HN 1.026 nan 8.150 nan 0.000 0.515 231 W N 3.690 124.956 121.300 -0.056 0.000 2.388 231 W HA -0.143 4.517 4.660 -0.000 0.000 0.294 231 W C 0.750 177.270 176.519 0.002 0.000 1.212 231 W CA 1.076 58.404 57.345 -0.029 0.000 1.271 231 W CB -0.650 28.779 29.460 -0.052 0.000 1.126 231 W HN 0.559 nan 8.180 nan 0.000 0.535 232 I N 2.047 122.256 120.570 -0.602 0.000 2.142 232 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 232 I C -0.461 175.537 176.117 -0.198 0.000 1.078 232 I CA 1.543 62.479 61.300 -0.607 0.000 1.343 232 I CB -2.004 35.400 38.000 -0.994 0.000 1.046 232 I HN -0.183 nan 8.210 nan 0.000 0.405 233 P HA -0.203 nan 4.420 nan 0.000 0.218 233 P C 1.410 178.729 177.300 0.032 0.000 1.148 233 P CA 1.610 64.673 63.100 -0.061 0.000 0.822 233 P CB -0.057 31.609 31.700 -0.056 0.000 0.784 234 H N -1.057 118.022 119.070 0.016 0.000 2.403 234 H HA -0.015 4.541 4.556 -0.000 0.000 0.298 234 H C 1.777 177.168 175.328 0.105 0.000 1.059 234 H CA 0.765 56.855 56.048 0.070 0.000 1.363 234 H CB -0.602 29.223 29.762 0.104 0.000 1.410 234 H HN -0.110 nan 8.280 nan 0.000 0.528 235 L N 0.041 121.415 121.223 0.253 0.000 2.046 235 L HA -0.089 4.250 4.340 -0.000 0.000 0.208 235 L C 1.972 178.910 176.870 0.113 0.000 1.077 235 L CA 1.352 56.323 54.840 0.218 0.000 0.747 235 L CB -0.721 41.531 42.059 0.322 0.000 0.896 235 L HN 0.219 nan 8.230 nan 0.000 0.432 236 V N -0.290 119.674 119.914 0.083 0.000 2.515 236 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 236 V C 2.606 178.702 176.094 0.003 0.000 1.058 236 V CA 1.838 64.174 62.300 0.061 0.000 1.064 236 V CB -0.608 31.247 31.823 0.053 0.000 0.675 236 V HN 0.631 nan 8.190 nan 0.000 0.461 237 Q N -0.251 119.522 119.800 -0.044 0.000 2.084 237 Q HA -0.200 4.139 4.340 -0.000 0.000 0.202 237 Q C 2.289 178.237 176.000 -0.087 0.000 0.978 237 Q CA 2.177 57.928 55.803 -0.086 0.000 0.844 237 Q CB -0.106 28.543 28.738 -0.149 0.000 0.898 237 Q HN 0.643 nan 8.270 nan 0.000 0.426 238 T N 1.140 115.628 114.554 -0.109 0.000 2.777 238 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 238 T C 1.826 176.532 174.700 0.010 0.000 1.040 238 T CA 1.136 63.201 62.100 -0.058 0.000 1.141 238 T CB -0.188 68.665 68.868 -0.025 0.000 0.868 238 T HN 0.238 nan 8.240 nan 0.000 0.444 239 I N 1.231 121.822 120.570 0.036 0.000 2.194 239 I HA -0.244 3.926 4.170 -0.000 0.000 0.246 239 I C 2.672 178.815 176.117 0.043 0.000 1.093 239 I CA 1.295 62.631 61.300 0.060 0.000 1.355 239 I CB -0.490 37.565 38.000 0.090 0.000 1.046 239 I HN 0.267 nan 8.210 nan 0.000 0.413 240 T N -0.333 114.229 114.554 0.014 0.000 2.737 240 T HA -0.167 4.183 4.350 -0.000 0.000 0.265 240 T C 1.740 176.445 174.700 0.008 0.000 1.038 240 T CA 1.315 63.415 62.100 0.000 0.000 1.144 240 T CB -0.240 68.609 68.868 -0.031 0.000 0.866 240 T HN 0.401 nan 8.240 nan 0.000 0.434 241 E N 0.424 120.624 120.200 0.000 0.000 2.085 241 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 241 E C 2.335 178.949 176.600 0.024 0.000 0.994 241 E CA 0.999 57.404 56.400 0.007 0.000 0.801 241 E CB -0.243 29.456 29.700 -0.002 0.000 0.743 241 E HN 0.232 nan 8.360 nan 0.000 0.453 242 V N 1.351 121.285 119.914 0.033 0.000 2.244 242 V HA -0.272 3.847 4.120 -0.000 0.000 0.244 242 V C 2.356 178.476 176.094 0.043 0.000 1.042 242 V CA 1.786 64.112 62.300 0.044 0.000 1.006 242 V CB -0.878 30.977 31.823 0.054 0.000 0.641 242 V HN 0.347 nan 8.190 nan 0.000 0.446 243 A N -0.677 122.172 122.820 0.049 0.000 2.104 243 A HA -0.212 4.108 4.320 -0.000 0.000 0.223 243 A C 1.947 179.560 177.584 0.048 0.000 1.164 243 A CA 2.028 54.099 52.037 0.058 0.000 0.659 243 A CB -0.532 18.515 19.000 0.079 0.000 0.808 243 A HN 0.569 nan 8.150 nan 0.000 0.465 244 L N -0.322 120.924 121.223 0.037 0.000 3.014 244 L HA 0.126 4.466 4.340 -0.000 0.000 0.263 244 L C 0.679 177.566 176.870 0.028 0.000 1.207 244 L CA -0.362 54.496 54.840 0.031 0.000 1.017 244 L CB -0.243 41.831 42.059 0.024 0.000 1.360 244 L HN 0.520 nan 8.230 nan 0.000 0.560 245 N N 0.105 118.823 118.700 0.031 0.000 2.294 245 N HA -0.011 4.728 4.740 -0.000 0.000 0.275 245 N C 0.562 176.089 175.510 0.029 0.000 1.291 245 N CA 0.055 53.123 53.050 0.030 0.000 0.933 245 N CB 0.373 38.882 38.487 0.036 0.000 1.096 245 N HN -0.110 nan 8.380 nan 0.000 0.525 246 K N -1.015 119.402 120.400 0.029 0.000 2.444 246 K HA 0.196 4.515 4.320 -0.000 0.000 0.193 246 K C -0.181 176.436 176.600 0.028 0.000 1.024 246 K CA 0.040 56.342 56.287 0.026 0.000 1.077 246 K CB 0.056 32.571 32.500 0.024 0.000 0.833 246 K HN 0.386 nan 8.250 nan 0.000 0.517 247 S N 1.602 117.321 115.700 0.032 0.000 2.578 247 S HA 0.140 4.609 4.470 -0.000 0.000 0.301 247 S C -0.343 174.275 174.600 0.030 0.000 1.091 247 S CA -0.967 57.253 58.200 0.034 0.000 1.032 247 S CB 1.628 64.853 63.200 0.042 0.000 1.064 247 S HN 0.243 nan 8.310 nan 0.000 0.508 248 E N 0.932 121.150 120.200 0.030 0.000 2.349 248 E HA 0.442 4.792 4.350 -0.000 0.000 0.265 248 E C -0.482 176.135 176.600 0.028 0.000 1.064 248 E CA -0.664 55.753 56.400 0.027 0.000 0.886 248 E CB 0.482 30.198 29.700 0.027 0.000 1.036 248 E HN 0.320 nan 8.360 nan 0.000 0.413 249 S N 1.170 116.885 115.700 0.026 0.000 2.572 249 S HA 0.102 4.572 4.470 -0.000 0.000 0.267 249 S C 0.086 174.713 174.600 0.044 0.000 1.361 249 S CA -0.298 57.917 58.200 0.025 0.000 1.009 249 S CB 0.130 63.348 63.200 0.030 0.000 0.888 249 S HN 0.363 nan 8.310 nan 0.000 0.553 250 I N 1.733 122.322 120.570 0.032 0.000 2.354 250 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 250 I C -0.566 175.616 176.117 0.109 0.000 0.989 250 I CA -0.340 60.993 61.300 0.055 0.000 1.188 250 I CB 0.897 38.885 38.000 -0.021 0.000 1.342 250 I HN 0.491 nan 8.210 nan 0.000 0.457 251 F N 7.460 127.405 119.950 -0.008 0.000 2.411 251 F HA 0.602 5.128 4.527 -0.000 0.000 0.352 251 F C -0.525 175.288 175.800 0.022 0.000 1.123 251 F CA -0.837 57.159 58.000 -0.006 0.000 1.044 251 F CB 1.053 40.050 39.000 -0.005 0.000 1.135 251 F HN 0.111 nan 8.300 nan 0.000 0.461 252 V N 7.214 126.775 119.914 -0.589 0.000 2.320 252 V HA 0.257 4.377 4.120 -0.000 0.000 0.265 252 V C -0.329 175.405 176.094 -0.600 0.000 1.048 252 V CA -0.456 61.623 62.300 -0.368 0.000 0.865 252 V CB 0.271 32.006 31.823 -0.148 0.000 1.043 252 V HN 0.770 nan 8.190 nan 0.000 0.474 253 D N 3.499 123.650 120.400 -0.416 0.000 2.553 253 D HA 0.299 4.939 4.640 -0.000 0.000 0.249 253 D C 0.806 177.044 176.300 -0.103 0.000 1.062 253 D CA -0.987 52.846 54.000 -0.278 0.000 1.085 253 D CB 1.825 42.544 40.800 -0.135 0.000 1.350 253 D HN -0.002 nan 8.370 nan 0.000 0.575 254 K N -0.439 119.928 120.400 -0.056 0.000 2.074 254 K HA -0.070 4.249 4.320 -0.000 0.000 0.209 254 K C 1.118 177.708 176.600 -0.016 0.000 1.048 254 K CA 1.332 57.602 56.287 -0.029 0.000 0.926 254 K CB -0.213 32.280 32.500 -0.012 0.000 0.713 254 K HN 0.379 nan 8.250 nan 0.000 0.444 255 N N 0.239 118.940 118.700 0.002 0.000 2.375 255 N HA -0.003 4.736 4.740 -0.000 0.000 0.220 255 N C 0.575 176.094 175.510 0.013 0.000 1.170 255 N CA 0.253 53.310 53.050 0.013 0.000 0.833 255 N CB 0.509 39.014 38.487 0.031 0.000 1.069 255 N HN 0.124 nan 8.380 nan 0.000 0.479 256 L N -0.887 120.334 121.223 -0.002 0.000 2.688 256 L HA 0.318 4.658 4.340 -0.000 0.000 0.216 256 L C 1.625 178.474 176.870 -0.035 0.000 1.036 256 L CA 0.317 55.157 54.840 0.000 0.000 0.906 256 L CB 0.033 42.106 42.059 0.023 0.000 1.501 256 L HN -0.136 nan 8.230 nan 0.000 0.489 257 I N 0.781 121.323 120.570 -0.047 0.000 2.069 257 I HA -0.249 3.920 4.170 -0.000 0.000 0.237 257 I C 0.534 176.608 176.117 -0.072 0.000 1.053 257 I CA 1.371 62.623 61.300 -0.081 0.000 1.311 257 I CB -0.405 37.562 38.000 -0.054 0.000 1.030 257 I HN 0.324 nan 8.210 nan 0.000 0.398 258 D N 0.000 120.374 120.400 -0.044 0.000 6.856 258 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 258 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 258 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 258 D HN 0.000 nan 8.370 nan 0.000 0.683