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 3fku_1_Y DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGSSVKV ScTSSEVTFS SFAISWVRQA PGQGLEWLGG DATA SEQUENCE ISPMFGTPNY AQKFQGRVTI TADQSTRTAY MDLRSLRSED TAVYYcARSP DATA SEQUENCE SYIcSGGTcV FDHWGQGTLV TVSSXXXXXX XXXXXXXXIQ PGLTQPPSVS DATA SEQUENCE KGLRQTATLT cTGNSNNVGN QGAAWLQQHQ GHPPKLLSYR NNDRPSGISE DATA SEQUENCE RFSASRSGNT ASLTITGLQP EDEADYYcST WDSSLSAVVF GGGTKLTVL 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.064 176.000 0.106 0.000 1.003 1 Q CA 0.000 55.861 55.803 0.096 0.000 1.022 1 Q CB 0.000 28.788 28.738 0.084 0.000 1.108 2 V N 1.522 121.532 119.914 0.161 0.000 2.686 2 V HA 0.460 4.580 4.120 0.001 0.000 0.295 2 V C -0.185 176.011 176.094 0.169 0.000 1.057 2 V CA -0.246 62.139 62.300 0.142 0.000 1.012 2 V CB 1.202 33.072 31.823 0.078 0.000 1.006 2 V HN 0.715 nan 8.190 nan 0.000 0.477 3 Q N 2.943 122.812 119.800 0.115 0.000 2.305 3 Q HA 0.579 4.920 4.340 0.001 0.000 0.271 3 Q C -1.728 174.323 176.000 0.084 0.000 1.046 3 Q CA -0.811 55.053 55.803 0.101 0.000 0.798 3 Q CB 2.273 31.052 28.738 0.068 0.000 1.286 3 Q HN 0.413 nan 8.270 nan 0.000 0.435 4 L N 1.508 122.786 121.223 0.092 0.000 2.399 4 L HA 0.671 5.012 4.340 0.001 0.000 0.265 4 L C -0.448 176.465 176.870 0.072 0.000 1.089 4 L CA -0.722 54.159 54.840 0.069 0.000 0.802 4 L CB 1.614 43.709 42.059 0.061 0.000 1.180 4 L HN 0.454 nan 8.230 nan 0.000 0.454 5 V N 1.653 121.604 119.914 0.061 0.000 2.752 5 V HA 0.399 4.520 4.120 0.001 0.000 0.302 5 V C -0.523 175.621 176.094 0.084 0.000 1.133 5 V CA -0.611 61.731 62.300 0.070 0.000 0.919 5 V CB 2.083 33.936 31.823 0.050 0.000 1.026 5 V HN 0.813 nan 8.190 nan 0.000 0.429 6 Q N 1.265 121.130 119.800 0.109 0.000 2.252 6 Q HA 0.671 5.012 4.340 0.001 0.000 0.256 6 Q C -0.184 175.884 176.000 0.115 0.000 1.020 6 Q CA -0.559 55.329 55.803 0.142 0.000 0.913 6 Q CB 2.158 31.003 28.738 0.180 0.000 1.286 6 Q HN 0.781 nan 8.270 nan 0.000 0.480 7 S N -0.486 115.288 115.700 0.123 0.000 2.624 7 S HA 0.425 4.896 4.470 0.001 0.000 0.263 7 S C 0.012 174.650 174.600 0.063 0.000 1.287 7 S CA -0.529 57.723 58.200 0.086 0.000 0.990 7 S CB 0.705 63.954 63.200 0.082 0.000 0.950 7 S HN 0.683 nan 8.310 nan 0.000 0.561 8 G N 0.063 108.889 108.800 0.044 0.000 2.527 8 G HA2 0.462 4.423 3.960 0.001 0.000 0.248 8 G HA3 0.462 4.423 3.960 0.001 0.000 0.248 8 G C -0.095 174.818 174.900 0.022 0.000 1.231 8 G CA -0.499 44.621 45.100 0.033 0.000 0.838 8 G HN 0.915 nan 8.290 nan 0.000 0.570 9 A N 1.746 124.579 122.820 0.021 0.000 2.505 9 A HA 0.306 4.627 4.320 0.001 0.000 0.271 9 A C 0.649 178.236 177.584 0.005 0.000 1.112 9 A CA 0.161 52.207 52.037 0.016 0.000 0.781 9 A CB -0.089 18.922 19.000 0.019 0.000 1.059 9 A HN 0.654 nan 8.150 nan 0.000 0.508 10 E N 1.530 121.726 120.200 -0.006 0.000 2.266 10 E HA 0.451 4.801 4.350 0.001 0.000 0.277 10 E C -0.893 175.699 176.600 -0.013 0.000 1.018 10 E CA -0.538 55.852 56.400 -0.018 0.000 0.840 10 E CB 1.839 31.514 29.700 -0.042 0.000 1.082 10 E HN 0.383 nan 8.360 nan 0.000 0.395 11 V N 3.612 123.518 119.914 -0.012 0.000 2.495 11 V HA 0.376 4.497 4.120 0.001 0.000 0.298 11 V C -0.075 176.010 176.094 -0.015 0.000 1.031 11 V CA -0.681 61.615 62.300 -0.008 0.000 0.871 11 V CB 1.706 33.527 31.823 -0.003 0.000 0.988 11 V HN 0.505 nan 8.190 nan 0.000 0.432 12 K N 2.988 123.380 120.400 -0.014 0.000 2.477 12 K HA 0.555 4.875 4.320 0.001 0.000 0.255 12 K C -1.134 175.458 176.600 -0.013 0.000 0.952 12 K CA -0.891 55.384 56.287 -0.020 0.000 0.826 12 K CB 2.886 35.367 32.500 -0.032 0.000 1.331 12 K HN 0.495 nan 8.250 nan 0.000 0.437 13 K N 2.330 122.721 120.400 -0.016 0.000 2.211 13 K HA 0.324 4.645 4.320 0.001 0.000 0.275 13 K C -2.461 174.132 176.600 -0.012 0.000 1.024 13 K CA -1.918 54.362 56.287 -0.012 0.000 0.887 13 K CB 0.974 33.467 32.500 -0.013 0.000 1.084 13 K HN 0.183 nan 8.250 nan 0.000 0.463 14 P HA -0.196 nan 4.420 nan 0.000 0.261 14 P C 0.828 178.121 177.300 -0.011 0.000 1.158 14 P CA 1.312 64.407 63.100 -0.007 0.000 0.758 14 P CB 0.412 32.110 31.700 -0.003 0.000 0.763 15 G N 2.288 111.080 108.800 -0.013 0.000 3.079 15 G HA2 -0.276 3.685 3.960 0.001 0.000 0.214 15 G HA3 -0.276 3.685 3.960 0.001 0.000 0.214 15 G C 0.364 175.250 174.900 -0.024 0.000 1.335 15 G CA 0.187 45.277 45.100 -0.017 0.000 0.822 15 G HN 0.883 nan 8.290 nan 0.000 0.545 16 S N 1.882 117.567 115.700 -0.025 0.000 2.515 16 S HA 0.500 4.971 4.470 0.001 0.000 0.285 16 S C 0.944 175.518 174.600 -0.043 0.000 1.265 16 S CA 0.815 58.995 58.200 -0.033 0.000 1.079 16 S CB 0.761 63.943 63.200 -0.030 0.000 0.877 16 S HN 2.132 nan 8.310 nan 0.000 0.493 17 S N 3.386 119.054 115.700 -0.052 0.000 2.580 17 S HA 0.386 4.856 4.470 0.001 0.000 0.261 17 S C 0.126 174.672 174.600 -0.089 0.000 1.366 17 S CA -0.452 57.705 58.200 -0.072 0.000 0.996 17 S CB 0.665 63.820 63.200 -0.075 0.000 0.902 17 S HN 1.433 nan 8.310 nan 0.000 0.566 18 V N 0.431 120.270 119.914 -0.125 0.000 2.962 18 V HA 0.758 4.879 4.120 0.001 0.000 0.313 18 V C -0.989 174.996 176.094 -0.181 0.000 1.099 18 V CA -0.997 61.212 62.300 -0.152 0.000 0.971 18 V CB 2.163 33.871 31.823 -0.190 0.000 1.028 18 V HN 1.134 nan 8.190 nan 0.000 0.430 19 K N 4.032 124.333 120.400 -0.164 0.000 2.413 19 K HA 0.771 5.092 4.320 0.001 0.000 0.257 19 K C -1.980 174.530 176.600 -0.149 0.000 0.946 19 K CA -0.441 55.743 56.287 -0.171 0.000 0.823 19 K CB 1.947 34.361 32.500 -0.144 0.000 1.109 19 K HN 0.609 nan 8.250 nan 0.000 0.427 20 V N 3.361 123.150 119.914 -0.208 0.000 2.823 20 V HA 0.755 4.876 4.120 0.001 0.000 0.312 20 V C -1.428 174.645 176.094 -0.034 0.000 1.072 20 V CA -0.169 62.047 62.300 -0.139 0.000 0.937 20 V CB 2.084 33.765 31.823 -0.236 0.000 1.013 20 V HN 0.990 nan 8.190 nan 0.000 0.430 21 S N 5.562 121.379 115.700 0.194 0.000 2.570 21 S HA 0.832 5.302 4.470 0.001 0.000 0.286 21 S C -0.652 174.156 174.600 0.347 0.000 1.099 21 S CA -0.242 58.157 58.200 0.333 0.000 0.913 21 S CB 1.364 64.754 63.200 0.317 0.000 1.085 21 S HN 1.969 nan 8.310 nan 0.000 0.480 22 c N 1.132 119.907 118.600 0.292 0.000 2.898 22 c HA 0.955 5.526 4.570 0.001 0.000 0.304 22 c C -0.558 173.534 174.090 0.004 0.000 1.237 22 c CA -0.159 56.245 56.329 0.125 0.000 1.529 22 c CB 0.788 43.345 42.510 0.079 0.000 2.021 22 c HN 0.993 nan 8.230 nan 0.000 0.474 23 T N 2.074 116.619 114.554 -0.015 0.000 2.900 23 T HA 0.647 4.998 4.350 0.001 0.000 0.295 23 T C -0.705 173.958 174.700 -0.061 0.000 1.044 23 T CA -0.276 61.774 62.100 -0.082 0.000 0.995 23 T CB 1.644 70.465 68.868 -0.079 0.000 1.072 23 T HN 1.015 nan 8.240 nan 0.000 0.473 24 S N 0.526 116.152 115.700 -0.124 0.000 2.472 24 S HA 0.458 4.929 4.470 0.001 0.000 0.303 24 S C 1.493 176.064 174.600 -0.048 0.000 1.099 24 S CA -0.241 57.934 58.200 -0.042 0.000 1.077 24 S CB 1.331 64.561 63.200 0.049 0.000 1.031 24 S HN 0.804 nan 8.310 nan 0.000 0.487 25 S N 3.239 118.946 115.700 0.013 0.000 2.371 25 S HA -0.070 4.401 4.470 0.001 0.000 0.224 25 S C 0.588 175.204 174.600 0.027 0.000 1.029 25 S CA 0.763 58.972 58.200 0.015 0.000 0.978 25 S CB -0.784 62.438 63.200 0.036 0.000 0.833 25 S HN 0.894 nan 8.310 nan 0.000 0.466 26 E N 1.026 121.268 120.200 0.070 0.000 2.373 26 E HA 0.267 4.618 4.350 0.001 0.000 0.267 26 E C 0.746 177.411 176.600 0.107 0.000 1.032 26 E CA -0.400 56.061 56.400 0.101 0.000 0.889 26 E CB 1.248 31.042 29.700 0.156 0.000 0.984 26 E HN 0.094 nan 8.360 nan 0.000 0.425 27 V N 2.568 122.529 119.914 0.079 0.000 2.379 27 V HA -0.160 3.961 4.120 0.001 0.000 0.245 27 V C 1.549 177.693 176.094 0.082 0.000 1.044 27 V CA 1.880 64.216 62.300 0.060 0.000 1.036 27 V CB -0.731 31.110 31.823 0.030 0.000 0.664 27 V HN 0.931 nan 8.190 nan 0.000 0.453 28 T N -1.185 113.405 114.554 0.060 0.000 3.826 28 T HA 0.060 4.410 4.350 0.001 0.000 0.239 28 T C 0.353 175.041 174.700 -0.020 0.000 1.007 28 T CA 0.062 62.144 62.100 -0.031 0.000 1.171 28 T CB -0.694 68.127 68.868 -0.078 0.000 1.153 28 T HN 0.474 nan 8.240 nan 0.000 0.854 29 F N 1.256 121.133 119.950 -0.121 0.000 2.727 29 F HA 0.328 4.856 4.527 0.001 0.000 0.302 29 F C 1.618 177.356 175.800 -0.103 0.000 1.107 29 F CA -0.535 57.433 58.000 -0.053 0.000 1.277 29 F CB 0.340 39.338 39.000 -0.003 0.000 1.079 29 F HN 0.376 nan 8.300 nan 0.000 0.594 30 S N 0.043 115.511 115.700 -0.386 0.000 2.562 30 S HA -0.066 4.404 4.470 0.001 0.000 0.221 30 S C 1.886 176.233 174.600 -0.422 0.000 0.975 30 S CA 0.824 58.742 58.200 -0.471 0.000 0.918 30 S CB -0.383 62.683 63.200 -0.223 0.000 0.772 30 S HN 0.553 nan 8.310 nan 0.000 0.531 31 S N 0.514 115.880 115.700 -0.557 0.000 2.501 31 S HA 0.222 4.692 4.470 0.001 0.000 0.220 31 S C 0.032 174.313 174.600 -0.533 0.000 0.997 31 S CA -0.123 57.699 58.200 -0.631 0.000 0.919 31 S CB -0.278 62.362 63.200 -0.933 0.000 0.778 31 S HN 0.273 nan 8.310 nan 0.000 0.523 32 F N 2.210 122.075 119.950 -0.141 0.000 2.467 32 F HA 0.763 5.290 4.527 0.001 0.000 0.336 32 F C 0.502 176.196 175.800 -0.176 0.000 1.123 32 F CA -2.083 55.839 58.000 -0.131 0.000 0.964 32 F CB 0.898 39.816 39.000 -0.136 0.000 1.136 32 F HN 0.116 nan 8.300 nan 0.000 0.447 33 A N 3.480 126.332 122.820 0.054 0.000 2.445 33 A HA 0.553 4.874 4.320 0.001 0.000 0.242 33 A C -0.487 177.077 177.584 -0.034 0.000 1.075 33 A CA 0.056 52.071 52.037 -0.036 0.000 0.777 33 A CB -0.014 18.932 19.000 -0.090 0.000 1.013 33 A HN 0.612 nan 8.150 nan 0.000 0.493 34 I N 0.922 121.473 120.570 -0.031 0.000 2.509 34 I HA 0.436 4.606 4.170 0.001 0.000 0.293 34 I C 0.264 176.373 176.117 -0.014 0.000 1.020 34 I CA 0.712 61.979 61.300 -0.055 0.000 1.088 34 I CB 2.311 40.268 38.000 -0.071 0.000 1.267 34 I HN 0.611 nan 8.210 nan 0.000 0.430 35 S N 3.415 119.090 115.700 -0.041 0.000 2.671 35 S HA 0.646 5.117 4.470 0.001 0.000 0.299 35 S C -1.755 172.707 174.600 -0.230 0.000 1.116 35 S CA -0.607 57.676 58.200 0.138 0.000 0.912 35 S CB 1.407 64.999 63.200 0.654 0.000 1.130 35 S HN 0.435 nan 8.310 nan 0.000 0.501 36 W N 0.676 122.041 121.300 0.110 0.000 2.739 36 W HA 0.685 5.346 4.660 0.002 0.000 0.331 36 W C -1.359 175.180 176.519 0.034 0.000 1.049 36 W CA -0.552 56.826 57.345 0.056 0.000 1.234 36 W CB 1.597 31.057 29.460 0.000 0.000 1.404 36 W HN 0.313 nan 8.180 nan 0.000 0.477 37 V N 4.335 124.451 119.914 0.336 0.000 2.610 37 V HA 0.441 4.562 4.120 0.001 0.000 0.298 37 V C -0.196 175.996 176.094 0.164 0.000 1.067 37 V CA -1.187 61.257 62.300 0.240 0.000 0.894 37 V CB 1.427 33.382 31.823 0.220 0.000 1.015 37 V HN 0.597 nan 8.190 nan 0.000 0.432 38 R N 3.635 124.107 120.500 -0.046 0.000 2.643 38 R HA 0.775 5.116 4.340 0.001 0.000 0.272 38 R C -0.679 175.490 176.300 -0.219 0.000 0.995 38 R CA -0.794 55.098 56.100 -0.346 0.000 1.032 38 R CB 2.012 31.764 30.300 -0.912 0.000 1.126 38 R HN 0.641 nan 8.270 nan 0.000 0.505 39 Q N 1.824 121.478 119.800 -0.243 0.000 2.490 39 Q HA 0.367 4.708 4.340 0.001 0.000 0.255 39 Q C -1.298 174.621 176.000 -0.135 0.000 0.997 39 Q CA -0.499 55.225 55.803 -0.131 0.000 0.709 39 Q CB 1.856 30.579 28.738 -0.025 0.000 1.255 39 Q HN 0.839 nan 8.270 nan 0.000 0.486 40 A N 4.355 127.109 122.820 -0.111 0.000 2.445 40 A HA 0.398 4.719 4.320 0.001 0.000 0.242 40 A C -2.176 175.390 177.584 -0.031 0.000 1.075 40 A CA -0.987 51.009 52.037 -0.068 0.000 0.777 40 A CB -0.233 18.747 19.000 -0.032 0.000 1.013 40 A HN 0.575 nan 8.150 nan 0.000 0.493 41 P HA 0.079 nan 4.420 nan 0.000 0.249 41 P C 1.153 178.455 177.300 0.002 0.000 1.140 41 P CA 2.214 65.311 63.100 -0.006 0.000 0.803 41 P CB -0.083 31.617 31.700 0.000 0.000 0.745 42 G N 3.427 112.230 108.800 0.005 0.000 4.165 42 G HA2 -0.334 3.627 3.960 0.001 0.000 0.211 42 G HA3 -0.334 3.627 3.960 0.001 0.000 0.211 42 G C 1.006 175.923 174.900 0.029 0.000 1.469 42 G CA 0.418 45.526 45.100 0.014 0.000 0.964 42 G HN 0.464 nan 8.290 nan 0.000 0.613 43 Q N 0.485 120.303 119.800 0.029 0.000 1.732 43 Q HA 0.428 4.768 4.340 0.001 0.000 0.350 43 Q C 1.532 177.593 176.000 0.101 0.000 0.976 43 Q CA 1.991 57.823 55.803 0.050 0.000 0.895 43 Q CB -0.422 28.341 28.738 0.042 0.000 0.934 43 Q HN 1.399 nan 8.270 nan 0.000 0.413 44 G N -1.822 107.038 108.800 0.099 0.000 2.606 44 G HA2 0.534 4.495 3.960 0.001 0.000 0.300 44 G HA3 0.534 4.495 3.960 0.001 0.000 0.300 44 G C -1.595 173.291 174.900 -0.024 0.000 1.360 44 G CA -1.013 44.205 45.100 0.197 0.000 0.783 44 G HN 0.131 nan 8.290 nan 0.000 0.484 45 L N -0.052 121.045 121.223 -0.211 0.000 2.421 45 L HA 0.750 5.091 4.340 0.001 0.000 0.263 45 L C 0.139 176.847 176.870 -0.270 0.000 1.122 45 L CA -0.544 53.964 54.840 -0.553 0.000 0.804 45 L CB 1.586 42.827 42.059 -1.364 0.000 1.150 45 L HN 0.707 nan 8.230 nan 0.000 0.457 46 E N 0.907 121.038 120.200 -0.115 0.000 2.397 46 E HA 0.131 4.482 4.350 0.001 0.000 0.293 46 E C -2.117 174.727 176.600 0.406 0.000 0.930 46 E CA -0.644 55.934 56.400 0.297 0.000 0.793 46 E CB 1.460 31.285 29.700 0.208 0.000 1.259 46 E HN 0.508 nan 8.360 nan 0.000 0.406 47 W N 7.499 129.051 121.300 0.421 0.000 2.316 47 W HA 0.368 5.029 4.660 0.001 0.000 0.308 47 W C -0.475 176.152 176.519 0.180 0.000 1.106 47 W CA -0.461 57.080 57.345 0.326 0.000 1.262 47 W CB 0.709 30.388 29.460 0.365 0.000 1.233 47 W HN 0.696 nan 8.180 nan 0.000 0.447 48 L N 5.261 126.206 121.223 -0.463 0.000 2.049 48 L HA 0.369 4.710 4.340 0.001 0.000 0.203 48 L C 1.485 177.764 176.870 -0.984 0.000 1.074 48 L CA 1.440 55.827 54.840 -0.756 0.000 0.749 48 L CB -0.777 40.904 42.059 -0.630 0.000 0.907 48 L HN 0.660 nan 8.230 nan 0.000 0.439 49 G N -2.287 105.731 108.800 -1.303 0.000 2.428 49 G HA2 0.530 4.490 3.960 0.001 0.000 0.304 49 G HA3 0.530 4.490 3.960 0.001 0.000 0.304 49 G C -1.561 173.125 174.900 -0.357 0.000 1.303 49 G CA -0.038 44.409 45.100 -1.089 0.000 0.825 49 G HN 0.263 nan 8.290 nan 0.000 0.484 50 G N -1.478 107.355 108.800 0.056 0.000 2.576 50 G HA2 0.665 4.626 3.960 0.001 0.000 0.290 50 G HA3 0.665 4.626 3.960 0.001 0.000 0.290 50 G C -2.222 172.745 174.900 0.113 0.000 1.442 50 G CA -0.290 44.969 45.100 0.265 0.000 0.792 50 G HN 1.300 nan 8.290 nan 0.000 0.491 51 I N 0.032 120.662 120.570 0.099 0.000 2.769 51 I HA 0.727 4.897 4.170 0.001 0.000 0.298 51 I C -0.097 176.029 176.117 0.016 0.000 1.128 51 I CA -0.806 60.525 61.300 0.050 0.000 1.031 51 I CB 2.461 40.516 38.000 0.092 0.000 1.235 51 I HN 0.542 nan 8.210 nan 0.000 0.423 52 S N 7.761 123.471 115.700 0.016 0.000 2.410 52 S HA 0.504 4.974 4.470 0.001 0.000 0.304 52 S C -2.013 172.600 174.600 0.021 0.000 1.095 52 S CA -1.258 56.960 58.200 0.030 0.000 1.089 52 S CB 0.891 64.170 63.200 0.132 0.000 0.968 52 S HN 0.492 nan 8.310 nan 0.000 0.480 53 P HA -0.162 nan 4.420 nan 0.000 0.215 53 P C 1.645 178.875 177.300 -0.116 0.000 1.157 53 P CA 1.002 63.998 63.100 -0.174 0.000 0.868 53 P CB -0.028 31.315 31.700 -0.596 0.000 0.788 54 M N -2.009 117.497 119.600 -0.157 0.000 2.089 54 M HA -0.208 4.273 4.480 0.001 0.000 0.257 54 M C 1.381 177.448 176.300 -0.388 0.000 1.071 54 M CA 2.189 57.318 55.300 -0.285 0.000 1.096 54 M CB -0.797 31.614 32.600 -0.316 0.000 1.330 54 M HN -0.168 nan 8.290 nan 0.000 0.403 55 F N -1.710 118.249 119.950 0.014 0.000 2.553 55 F HA 0.404 4.931 4.527 0.001 0.000 0.282 55 F C 1.833 177.648 175.800 0.026 0.000 1.089 55 F CA 0.596 58.613 58.000 0.028 0.000 1.411 55 F CB -0.212 38.823 39.000 0.059 0.000 1.125 55 F HN 0.291 nan 8.300 nan 0.000 0.610 56 G N 0.720 109.636 108.800 0.194 0.000 2.143 56 G HA2 -0.259 3.702 3.960 0.001 0.000 0.249 56 G HA3 -0.259 3.702 3.960 0.001 0.000 0.249 56 G C 0.088 175.061 174.900 0.121 0.000 0.981 56 G CA 0.300 45.477 45.100 0.128 0.000 0.665 56 G HN 0.278 nan 8.290 nan 0.000 0.528 57 T N 2.573 117.205 114.554 0.130 0.000 2.814 57 T HA 0.547 4.898 4.350 0.001 0.000 0.297 57 T C -1.898 172.812 174.700 0.017 0.000 0.956 57 T CA -0.570 61.569 62.100 0.066 0.000 1.123 57 T CB 2.387 71.275 68.868 0.032 0.000 0.902 57 T HN 0.331 nan 8.240 nan 0.000 0.528 58 P HA 0.505 nan 4.420 nan 0.000 0.285 58 P C -1.357 175.820 177.300 -0.205 0.000 1.285 58 P CA -1.027 61.978 63.100 -0.157 0.000 0.854 58 P CB 1.028 32.547 31.700 -0.301 0.000 1.180 59 N N -1.108 117.455 118.700 -0.228 0.000 2.277 59 N HA 0.466 5.207 4.740 0.001 0.000 0.286 59 N C -1.583 173.825 175.510 -0.170 0.000 1.140 59 N CA -0.751 52.226 53.050 -0.122 0.000 0.799 59 N CB 0.919 39.517 38.487 0.184 0.000 1.596 59 N HN 0.266 nan 8.380 nan 0.000 0.473 60 Y N -0.209 120.196 120.300 0.176 0.000 2.587 60 Y HA 0.786 5.337 4.550 0.002 0.000 0.337 60 Y C 0.456 176.416 175.900 0.101 0.000 1.065 60 Y CA -1.496 56.589 58.100 -0.024 0.000 1.126 60 Y CB 1.649 40.122 38.460 0.021 0.000 1.279 60 Y HN 0.796 nan 8.280 nan 0.000 0.489 61 A N 0.864 123.774 122.820 0.151 0.000 2.351 61 A HA 0.172 4.493 4.320 0.001 0.000 0.257 61 A C 0.861 178.629 177.584 0.307 0.000 1.087 61 A CA -0.399 51.850 52.037 0.353 0.000 0.798 61 A CB 0.594 19.845 19.000 0.418 0.000 1.033 61 A HN 1.013 nan 8.150 nan 0.000 0.488 62 Q N 0.418 120.345 119.800 0.212 0.000 2.124 62 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 62 Q C 1.842 177.857 176.000 0.024 0.000 0.977 62 Q CA 1.854 57.725 55.803 0.114 0.000 0.850 62 Q CB -0.124 28.657 28.738 0.072 0.000 0.901 62 Q HN 0.825 nan 8.270 nan 0.000 0.429 63 K N -0.158 120.219 120.400 -0.038 0.000 2.293 63 K HA -0.176 4.144 4.320 0.001 0.000 0.204 63 K C 0.254 176.455 176.600 -0.665 0.000 1.045 63 K CA 1.159 57.223 56.287 -0.372 0.000 0.933 63 K CB 0.087 32.276 32.500 -0.518 0.000 0.736 63 K HN 0.165 nan 8.250 nan 0.000 0.463 64 F N -0.777 119.171 119.950 -0.003 0.000 2.724 64 F HA 0.193 4.721 4.527 0.001 0.000 0.310 64 F C 1.506 177.235 175.800 -0.117 0.000 1.107 64 F CA -0.687 57.282 58.000 -0.053 0.000 1.218 64 F CB 0.265 39.236 39.000 -0.048 0.000 1.042 64 F HN -0.094 nan 8.300 nan 0.000 0.540 65 Q N 1.501 121.330 119.800 0.047 0.000 2.197 65 Q HA -0.155 4.186 4.340 0.001 0.000 0.211 65 Q C 2.149 178.065 176.000 -0.140 0.000 0.993 65 Q CA 2.343 58.146 55.803 0.001 0.000 0.883 65 Q CB -0.458 28.302 28.738 0.037 0.000 0.916 65 Q HN 0.457 nan 8.270 nan 0.000 0.418 66 G N -1.674 107.058 108.800 -0.114 0.000 2.944 66 G HA2 0.023 3.984 3.960 0.001 0.000 0.223 66 G HA3 0.023 3.984 3.960 0.001 0.000 0.223 66 G C 1.264 176.090 174.900 -0.124 0.000 1.071 66 G CA 0.187 45.211 45.100 -0.128 0.000 0.806 66 G HN 0.253 nan 8.290 nan 0.000 0.538 67 R N 0.502 120.948 120.500 -0.089 0.000 2.062 67 R HA 0.126 4.467 4.340 0.001 0.000 0.226 67 R C 1.258 177.509 176.300 -0.081 0.000 1.125 67 R CA 1.121 57.189 56.100 -0.053 0.000 0.966 67 R CB -0.188 30.118 30.300 0.010 0.000 0.861 67 R HN 0.262 nan 8.270 nan 0.000 0.433 68 V N -0.703 119.141 119.914 -0.116 0.000 2.716 68 V HA 0.495 4.616 4.120 0.001 0.000 0.304 68 V C -0.726 175.204 176.094 -0.273 0.000 1.053 68 V CA -0.449 61.755 62.300 -0.159 0.000 0.984 68 V CB 1.887 33.639 31.823 -0.119 0.000 1.021 68 V HN 0.063 nan 8.190 nan 0.000 0.467 69 T N 6.475 120.960 114.554 -0.115 0.000 2.890 69 T HA 0.624 4.975 4.350 0.001 0.000 0.295 69 T C -0.718 174.058 174.700 0.126 0.000 0.993 69 T CA -0.030 62.083 62.100 0.021 0.000 0.979 69 T CB 0.883 69.751 68.868 -0.001 0.000 0.967 69 T HN 1.177 nan 8.240 nan 0.000 0.441 70 I N 2.668 123.430 120.570 0.320 0.000 2.465 70 I HA 0.880 5.050 4.170 0.001 0.000 0.291 70 I C -0.306 175.955 176.117 0.241 0.000 1.014 70 I CA -0.199 61.236 61.300 0.225 0.000 1.093 70 I CB 1.974 40.109 38.000 0.225 0.000 1.267 70 I HN 0.663 nan 8.210 nan 0.000 0.431 71 T N 3.251 117.965 114.554 0.266 0.000 2.843 71 T HA 0.949 5.300 4.350 0.001 0.000 0.302 71 T C -0.761 174.115 174.700 0.294 0.000 1.232 71 T CA -0.470 61.782 62.100 0.254 0.000 1.009 71 T CB 1.271 70.278 68.868 0.232 0.000 1.254 71 T HN 1.213 nan 8.240 nan 0.000 0.504 72 A N 0.882 123.843 122.820 0.234 0.000 2.401 72 A HA 0.747 5.068 4.320 0.001 0.000 0.310 72 A C -0.989 176.734 177.584 0.231 0.000 1.075 72 A CA -0.729 51.441 52.037 0.222 0.000 0.746 72 A CB 1.510 20.639 19.000 0.214 0.000 1.277 72 A HN 0.966 nan 8.150 nan 0.000 0.425 73 D N 1.134 121.666 120.400 0.220 0.000 2.193 73 D HA 0.223 4.864 4.640 0.001 0.000 0.244 73 D C 0.247 176.688 176.300 0.234 0.000 1.064 73 D CA -0.321 53.800 54.000 0.201 0.000 0.845 73 D CB 1.440 42.351 40.800 0.185 0.000 1.148 73 D HN 0.523 nan 8.370 nan 0.000 0.464 74 Q N 1.703 121.625 119.800 0.203 0.000 2.123 74 Q HA -0.080 4.261 4.340 0.001 0.000 0.196 74 Q C 2.036 178.104 176.000 0.114 0.000 0.958 74 Q CA 1.013 56.953 55.803 0.229 0.000 0.841 74 Q CB -0.001 28.810 28.738 0.123 0.000 0.915 74 Q HN 0.637 nan 8.270 nan 0.000 0.455 75 S N 1.091 116.827 115.700 0.061 0.000 2.338 75 S HA -0.091 4.380 4.470 0.001 0.000 0.218 75 S C 1.568 176.156 174.600 -0.019 0.000 1.032 75 S CA 1.140 59.353 58.200 0.022 0.000 0.999 75 S CB -0.951 62.265 63.200 0.026 0.000 0.905 75 S HN 0.450 nan 8.310 nan 0.000 0.439 76 T N 1.022 115.559 114.554 -0.028 0.000 2.788 76 T HA 0.409 4.760 4.350 0.001 0.000 0.287 76 T C 0.163 174.730 174.700 -0.220 0.000 1.007 76 T CA -0.978 61.070 62.100 -0.086 0.000 1.005 76 T CB 0.496 69.341 68.868 -0.039 0.000 1.012 76 T HN 0.622 nan 8.240 nan 0.000 0.530 77 R N 0.663 120.938 120.500 -0.376 0.000 3.050 77 R HA 0.522 4.863 4.340 0.001 0.000 0.275 77 R C -1.057 174.699 176.300 -0.907 0.000 1.373 77 R CA -0.776 54.786 56.100 -0.897 0.000 1.612 77 R CB -0.027 29.835 30.300 -0.729 0.000 1.218 77 R HN 0.642 nan 8.270 nan 0.000 0.621 78 T N 0.112 114.293 114.554 -0.622 0.000 2.932 78 T HA 0.664 5.014 4.350 0.001 0.000 0.318 78 T C -1.108 173.485 174.700 -0.178 0.000 1.265 78 T CA -0.736 61.174 62.100 -0.317 0.000 1.036 78 T CB 1.957 70.627 68.868 -0.330 0.000 1.209 78 T HN 0.514 nan 8.240 nan 0.000 0.484 79 A N 1.730 124.454 122.820 -0.160 0.000 2.423 79 A HA 0.931 5.252 4.320 0.001 0.000 0.304 79 A C -1.908 175.638 177.584 -0.064 0.000 1.104 79 A CA -0.848 51.164 52.037 -0.042 0.000 0.757 79 A CB 1.228 20.357 19.000 0.216 0.000 1.313 79 A HN 0.811 nan 8.150 nan 0.000 0.423 80 Y N 0.025 120.546 120.300 0.368 0.000 2.512 80 Y HA 0.647 5.198 4.550 0.001 0.000 0.348 80 Y C -0.034 175.832 175.900 -0.056 0.000 0.990 80 Y CA -0.663 57.539 58.100 0.170 0.000 1.033 80 Y CB 2.439 40.938 38.460 0.065 0.000 1.259 80 Y HN 0.674 nan 8.280 nan 0.000 0.461 81 M N 3.555 122.948 119.600 -0.346 0.000 2.190 81 M HA 0.300 4.781 4.480 0.001 0.000 0.312 81 M C -1.816 174.244 176.300 -0.400 0.000 0.990 81 M CA -0.412 54.487 55.300 -0.667 0.000 0.927 81 M CB 1.136 32.795 32.600 -1.568 0.000 1.571 81 M HN 0.720 nan 8.290 nan 0.000 0.427 82 D N 6.389 126.641 120.400 -0.248 0.000 2.477 82 D HA 0.235 4.876 4.640 0.001 0.000 0.239 82 D C -1.355 174.834 176.300 -0.186 0.000 1.102 82 D CA -0.176 53.711 54.000 -0.188 0.000 0.901 82 D CB 0.897 41.628 40.800 -0.114 0.000 1.026 82 D HN 0.706 nan 8.370 nan 0.000 0.515 83 L N 4.789 125.879 121.223 -0.221 0.000 2.328 83 L HA 0.315 4.656 4.340 0.001 0.000 0.280 83 L C 0.677 177.481 176.870 -0.110 0.000 1.111 83 L CA -0.408 54.331 54.840 -0.169 0.000 0.909 83 L CB 0.100 42.025 42.059 -0.222 0.000 1.277 83 L HN 0.145 nan 8.230 nan 0.000 0.433 84 R N 1.558 122.009 120.500 -0.082 0.000 2.577 84 R HA 0.142 4.483 4.340 0.001 0.000 0.269 84 R C 0.909 177.186 176.300 -0.039 0.000 1.084 84 R CA 0.014 56.076 56.100 -0.063 0.000 1.163 84 R CB 1.024 31.288 30.300 -0.061 0.000 1.100 84 R HN 0.614 nan 8.270 nan 0.000 0.547 85 S N 0.493 116.172 115.700 -0.035 0.000 3.706 85 S HA -0.136 4.335 4.470 0.001 0.000 0.363 85 S C 0.063 174.656 174.600 -0.012 0.000 0.999 85 S CA -0.133 58.053 58.200 -0.024 0.000 1.143 85 S CB -1.177 62.010 63.200 -0.023 0.000 0.902 85 S HN 0.431 nan 8.310 nan 0.000 0.476 86 L N 1.556 122.769 121.223 -0.016 0.000 2.483 86 L HA 0.408 4.749 4.340 0.001 0.000 0.277 86 L C 1.136 178.008 176.870 0.005 0.000 1.248 86 L CA 0.909 55.748 54.840 -0.003 0.000 0.825 86 L CB 0.283 42.331 42.059 -0.018 0.000 1.096 86 L HN 0.721 nan 8.230 nan 0.000 0.512 87 R N -0.549 119.962 120.500 0.019 0.000 3.061 87 R HA 0.185 4.526 4.340 0.001 0.000 0.265 87 R C 0.125 176.442 176.300 0.028 0.000 1.003 87 R CA -0.464 55.647 56.100 0.017 0.000 0.871 87 R CB 0.699 31.006 30.300 0.011 0.000 1.458 87 R HN 0.307 nan 8.270 nan 0.000 0.431 88 S N -0.385 115.329 115.700 0.023 0.000 2.377 88 S HA -0.101 4.370 4.470 0.001 0.000 0.223 88 S C 1.256 175.877 174.600 0.035 0.000 1.030 88 S CA 1.407 59.622 58.200 0.025 0.000 0.970 88 S CB -0.212 62.997 63.200 0.016 0.000 0.830 88 S HN 0.576 nan 8.310 nan 0.000 0.473 89 E N 0.104 120.326 120.200 0.035 0.000 2.510 89 E HA -0.140 4.211 4.350 0.001 0.000 0.202 89 E C 0.431 177.074 176.600 0.072 0.000 1.072 89 E CA 0.712 57.137 56.400 0.043 0.000 0.883 89 E CB 0.018 29.737 29.700 0.032 0.000 0.818 89 E HN 0.453 nan 8.360 nan 0.000 0.548 90 D N -0.162 120.293 120.400 0.092 0.000 2.366 90 D HA -0.008 4.632 4.640 0.001 0.000 0.205 90 D C -0.030 176.366 176.300 0.160 0.000 1.022 90 D CA 0.309 54.401 54.000 0.155 0.000 0.868 90 D CB 0.294 41.194 40.800 0.168 0.000 0.953 90 D HN -0.015 nan 8.370 nan 0.000 0.514 91 T N 1.629 116.243 114.554 0.100 0.000 2.831 91 T HA 0.396 4.747 4.350 0.001 0.000 0.291 91 T C 0.226 174.951 174.700 0.042 0.000 0.981 91 T CA 0.124 62.278 62.100 0.089 0.000 1.174 91 T CB 0.727 69.625 68.868 0.051 0.000 0.929 91 T HN 0.109 nan 8.240 nan 0.000 0.532 92 A N 3.006 125.852 122.820 0.043 0.000 2.493 92 A HA 0.751 5.072 4.320 0.001 0.000 0.300 92 A C -0.772 176.754 177.584 -0.097 0.000 1.152 92 A CA -0.906 51.055 52.037 -0.127 0.000 0.643 92 A CB 0.871 19.621 19.000 -0.417 0.000 1.316 92 A HN 0.796 nan 8.150 nan 0.000 0.469 93 V N -1.606 118.183 119.914 -0.209 0.000 2.427 93 V HA 0.711 4.832 4.120 0.001 0.000 0.286 93 V C -1.159 174.658 176.094 -0.462 0.000 1.034 93 V CA -0.556 61.594 62.300 -0.249 0.000 0.893 93 V CB 0.531 32.176 31.823 -0.297 0.000 0.982 93 V HN 0.644 nan 8.190 nan 0.000 0.452 94 Y N 3.733 123.838 120.300 -0.325 0.000 2.334 94 Y HA 0.651 5.201 4.550 0.001 0.000 0.336 94 Y C -0.412 175.387 175.900 -0.167 0.000 0.960 94 Y CA -0.576 57.435 58.100 -0.149 0.000 1.164 94 Y CB 1.356 39.821 38.460 0.007 0.000 1.155 94 Y HN 0.630 nan 8.280 nan 0.000 0.478 95 Y N 1.979 122.483 120.300 0.339 0.000 2.323 95 Y HA 0.447 4.998 4.550 0.001 0.000 0.331 95 Y C 0.466 176.445 175.900 0.131 0.000 1.092 95 Y CA -1.531 56.736 58.100 0.279 0.000 1.150 95 Y CB 0.923 39.603 38.460 0.367 0.000 1.200 95 Y HN 0.670 nan 8.280 nan 0.000 0.472 96 c N 1.262 119.826 118.600 -0.061 0.000 2.350 96 c HA 0.972 5.543 4.570 0.001 0.000 0.348 96 c C 0.072 173.961 174.090 -0.336 0.000 1.260 96 c CA -0.705 55.218 56.329 -0.678 0.000 1.966 96 c CB -0.478 41.333 42.510 -1.164 0.000 2.380 96 c HN 0.983 nan 8.230 nan 0.000 0.535 97 A N 4.059 126.620 122.820 -0.431 0.000 2.393 97 A HA 0.807 5.128 4.320 0.001 0.000 0.306 97 A C -0.434 177.017 177.584 -0.222 0.000 1.050 97 A CA -0.702 51.038 52.037 -0.494 0.000 0.724 97 A CB 0.985 19.260 19.000 -1.207 0.000 1.248 97 A HN 1.051 nan 8.150 nan 0.000 0.424 98 R N 1.594 121.987 120.500 -0.179 0.000 2.254 98 R HA 0.506 4.846 4.340 0.001 0.000 0.318 98 R C -0.271 175.935 176.300 -0.156 0.000 1.031 98 R CA 0.043 56.066 56.100 -0.127 0.000 0.905 98 R CB 0.898 31.113 30.300 -0.142 0.000 1.050 98 R HN 0.670 nan 8.270 nan 0.000 0.456 99 S N 4.571 120.162 115.700 -0.181 0.000 2.525 99 S HA 0.317 4.787 4.470 0.001 0.000 0.278 99 S C -1.542 172.950 174.600 -0.180 0.000 1.234 99 S CA -1.940 56.106 58.200 -0.256 0.000 1.058 99 S CB 1.327 64.313 63.200 -0.356 0.000 0.983 99 S HN 0.647 nan 8.310 nan 0.000 0.495 100 P HA -0.015 nan 4.420 nan 0.000 0.223 100 P C 0.504 177.842 177.300 0.063 0.000 1.151 100 P CA 0.327 63.336 63.100 -0.151 0.000 0.787 100 P CB -0.003 31.640 31.700 -0.094 0.000 0.788 101 S N -0.218 115.474 115.700 -0.013 0.000 2.572 101 S HA 0.044 4.515 4.470 0.001 0.000 0.279 101 S C 1.040 175.676 174.600 0.061 0.000 1.341 101 S CA -0.579 57.622 58.200 0.001 0.000 1.043 101 S CB 0.019 63.128 63.200 -0.152 0.000 0.887 101 S HN 0.204 nan 8.310 nan 0.000 0.516 102 Y N 3.410 123.708 120.300 -0.003 0.000 2.544 102 Y HA 0.487 5.038 4.550 0.001 0.000 0.286 102 Y C 0.163 176.050 175.900 -0.021 0.000 1.141 102 Y CA -0.157 57.938 58.100 -0.007 0.000 1.299 102 Y CB -0.001 38.452 38.460 -0.011 0.000 1.030 102 Y HN 0.448 nan 8.280 nan 0.000 0.543 103 I N -0.623 119.491 120.570 -0.761 0.000 2.828 103 I HA 0.392 4.563 4.170 0.001 0.000 0.302 103 I C -1.268 174.589 176.117 -0.434 0.000 1.101 103 I CA -1.072 59.826 61.300 -0.670 0.000 1.031 103 I CB 2.111 39.492 38.000 -1.032 0.000 1.231 103 I HN 0.081 nan 8.210 nan 0.000 0.427 104 c N 4.820 123.244 118.600 -0.293 0.000 2.250 104 c HA 0.626 5.197 4.570 0.001 0.000 0.380 104 c C 0.188 174.031 174.090 -0.411 0.000 1.075 104 c CA -0.077 56.091 56.329 -0.270 0.000 1.577 104 c CB -1.628 40.877 42.510 -0.009 0.000 1.608 104 c HN 0.709 nan 8.230 nan 0.000 0.477 105 S N 2.061 117.295 115.700 -0.777 0.000 2.941 105 S HA 0.593 5.063 4.470 0.001 0.000 0.248 105 S C 0.076 173.680 174.600 -1.661 0.000 0.962 105 S CA 0.203 57.745 58.200 -1.097 0.000 1.092 105 S CB 0.485 63.358 63.200 -0.546 0.000 1.113 105 S HN 1.136 nan 8.310 nan 0.000 0.512 106 G N -0.123 107.391 108.800 -2.143 0.000 2.336 106 G HA2 0.402 4.363 3.960 0.001 0.000 0.300 106 G HA3 0.402 4.363 3.960 0.001 0.000 0.300 106 G C 0.561 175.050 174.900 -0.685 0.000 1.375 106 G CA -0.089 44.064 45.100 -1.579 0.000 0.885 106 G HN 0.222 nan 8.290 nan 0.000 0.599 107 G N -0.403 108.214 108.800 -0.305 0.000 2.597 107 G HA2 -0.204 3.756 3.960 0.001 0.000 0.222 107 G HA3 -0.204 3.756 3.960 0.001 0.000 0.222 107 G C 2.014 176.822 174.900 -0.153 0.000 1.135 107 G CA 3.039 48.074 45.100 -0.109 0.000 0.759 107 G HN 1.937 nan 8.290 nan 0.000 0.595 108 T N -2.225 112.206 114.554 -0.205 0.000 2.946 108 T HA -0.141 4.210 4.350 0.001 0.000 0.271 108 T C 1.486 176.048 174.700 -0.231 0.000 1.104 108 T CA 0.792 62.786 62.100 -0.177 0.000 1.114 108 T CB -0.809 67.956 68.868 -0.171 0.000 0.867 108 T HN 0.188 nan 8.240 nan 0.000 0.513 109 c N 4.262 122.669 118.600 -0.322 0.000 2.485 109 c HA 0.539 5.110 4.570 0.001 0.000 0.408 109 c C 0.979 174.768 174.090 -0.501 0.000 1.034 109 c CA -1.224 54.844 56.329 -0.434 0.000 1.267 109 c CB -2.647 39.591 42.510 -0.452 0.000 1.703 109 c HN 0.516 nan 8.230 nan 0.000 0.530 110 V N 2.786 122.452 119.914 -0.413 0.000 3.302 110 V HA 0.749 4.870 4.120 0.001 0.000 0.316 110 V C -0.658 175.085 176.094 -0.586 0.000 1.111 110 V CA -0.656 61.449 62.300 -0.325 0.000 1.029 110 V CB 1.651 33.465 31.823 -0.015 0.000 1.170 110 V HN 0.432 nan 8.190 nan 0.000 0.452 111 F N 1.419 121.388 119.950 0.032 0.000 2.532 111 F HA 0.426 4.954 4.527 0.001 0.000 0.365 111 F C 0.434 176.246 175.800 0.019 0.000 1.112 111 F CA -0.729 57.217 58.000 -0.089 0.000 1.082 111 F CB 1.165 40.016 39.000 -0.248 0.000 1.319 111 F HN 0.710 nan 8.300 nan 0.000 0.457 112 D N -0.706 119.783 120.400 0.148 0.000 2.348 112 D HA 0.000 4.641 4.640 0.001 0.000 0.211 112 D C -0.091 176.398 176.300 0.315 0.000 0.998 112 D CA 0.696 54.841 54.000 0.241 0.000 0.873 112 D CB -0.136 40.826 40.800 0.270 0.000 0.925 112 D HN 0.353 nan 8.370 nan 0.000 0.524 113 H N -1.359 117.691 119.070 -0.033 0.000 3.017 113 H HA 0.408 4.965 4.556 0.001 0.000 0.340 113 H C -1.521 173.744 175.328 -0.105 0.000 1.014 113 H CA -0.897 55.156 56.048 0.009 0.000 1.341 113 H CB 0.556 30.290 29.762 -0.047 0.000 1.739 113 H HN -0.057 nan 8.280 nan 0.000 0.506 114 W N 1.806 123.127 121.300 0.035 0.000 2.666 114 W HA 0.620 5.281 4.660 0.001 0.000 0.334 114 W C 0.852 177.385 176.519 0.024 0.000 1.051 114 W CA -0.906 56.438 57.345 -0.002 0.000 1.224 114 W CB 1.435 30.822 29.460 -0.123 0.000 1.405 114 W HN 0.755 nan 8.180 nan 0.000 0.513 115 G N 1.557 110.524 108.800 0.278 0.000 2.651 115 G HA2 0.188 4.148 3.960 0.001 0.000 0.260 115 G HA3 0.188 4.148 3.960 0.001 0.000 0.260 115 G C 0.678 175.781 174.900 0.339 0.000 1.216 115 G CA -0.316 44.930 45.100 0.243 0.000 0.913 115 G HN 0.528 nan 8.290 nan 0.000 0.535 116 Q N -0.377 119.584 119.800 0.268 0.000 2.424 116 Q HA 0.275 4.615 4.340 0.001 0.000 0.204 116 Q C 0.755 176.963 176.000 0.346 0.000 0.933 116 Q CA 0.915 56.877 55.803 0.265 0.000 0.929 116 Q CB -0.072 28.764 28.738 0.163 0.000 1.037 116 Q HN 1.870 nan 8.270 nan 0.000 0.511 117 G N 0.218 109.196 108.800 0.297 0.000 2.784 117 G HA2 -0.096 3.865 3.960 0.001 0.000 0.686 117 G HA3 -0.096 3.865 3.960 0.001 0.000 0.686 117 G C -1.057 173.844 174.900 0.001 0.000 1.156 117 G CA -0.339 44.749 45.100 -0.020 0.000 0.757 117 G HN 0.122 nan 8.290 nan 0.000 0.642 118 T N 2.466 117.004 114.554 -0.026 0.000 2.833 118 T HA 0.507 4.858 4.350 0.001 0.000 0.297 118 T C 0.509 175.237 174.700 0.046 0.000 1.015 118 T CA -0.444 61.683 62.100 0.046 0.000 0.963 118 T CB 1.217 70.142 68.868 0.095 0.000 0.955 118 T HN 0.713 nan 8.240 nan 0.000 0.449 119 L N 5.160 126.399 121.223 0.028 0.000 2.369 119 L HA 0.461 4.802 4.340 0.001 0.000 0.279 119 L C -0.735 176.172 176.870 0.062 0.000 1.108 119 L CA -0.197 54.668 54.840 0.043 0.000 0.852 119 L CB 0.334 42.406 42.059 0.021 0.000 1.169 119 L HN 0.343 nan 8.230 nan 0.000 0.452 120 V N 4.281 124.265 119.914 0.117 0.000 2.384 120 V HA 0.371 4.492 4.120 0.001 0.000 0.287 120 V C 0.005 176.147 176.094 0.080 0.000 1.020 120 V CA -0.440 61.899 62.300 0.066 0.000 0.850 120 V CB 1.920 33.734 31.823 -0.015 0.000 0.987 120 V HN 0.797 nan 8.190 nan 0.000 0.436 121 T N 4.376 118.952 114.554 0.037 0.000 2.794 121 T HA 0.575 4.926 4.350 0.001 0.000 0.280 121 T C -0.231 174.481 174.700 0.021 0.000 0.987 121 T CA -0.493 61.626 62.100 0.032 0.000 0.993 121 T CB 1.730 70.611 68.868 0.020 0.000 0.939 121 T HN 0.296 nan 8.240 nan 0.000 0.449 122 V N 3.449 123.379 119.914 0.026 0.000 2.465 122 V HA 0.260 4.380 4.120 0.001 0.000 0.279 122 V C 1.422 177.523 176.094 0.011 0.000 1.045 122 V CA -0.354 61.955 62.300 0.016 0.000 0.938 122 V CB 1.165 33.001 31.823 0.022 0.000 0.986 122 V HN 1.142 nan 8.190 nan 0.000 0.467 123 S N 4.076 119.779 115.700 0.005 0.000 2.354 123 S HA 0.085 4.556 4.470 0.001 0.000 0.200 123 S C 0.773 175.375 174.600 0.004 0.000 1.055 123 S CA 0.402 58.604 58.200 0.003 0.000 1.077 123 S CB -0.129 63.071 63.200 -0.001 0.000 0.992 123 S HN 0.610 nan 8.310 nan 0.000 0.423 140 Q N 8.090 127.932 119.800 0.069 0.000 2.327 140 Q HA 0.606 4.947 4.340 0.001 0.000 0.270 140 Q C -2.578 173.474 176.000 0.085 0.000 1.022 140 Q CA -1.698 54.143 55.803 0.063 0.000 0.773 140 Q CB 1.996 30.762 28.738 0.047 0.000 1.251 140 Q HN 0.434 nan 8.270 nan 0.000 0.457 141 P HA 0.221 nan 4.420 nan 0.000 0.280 141 P C 0.346 177.690 177.300 0.074 0.000 1.244 141 P CA -0.252 62.909 63.100 0.102 0.000 0.784 141 P CB 1.221 32.973 31.700 0.086 0.000 0.913 142 G N 1.732 110.579 108.800 0.078 0.000 2.623 142 G HA2 0.141 4.101 3.960 0.001 0.000 0.214 142 G HA3 0.141 4.101 3.960 0.001 0.000 0.214 142 G C 0.237 175.143 174.900 0.011 0.000 1.138 142 G CA 0.129 45.248 45.100 0.032 0.000 0.794 142 G HN 0.358 nan 8.290 nan 0.000 0.535 143 L N -0.764 120.474 121.223 0.024 0.000 2.279 143 L HA 0.554 4.895 4.340 0.001 0.000 0.262 143 L C -0.668 176.210 176.870 0.014 0.000 1.019 143 L CA -0.809 54.032 54.840 0.003 0.000 0.823 143 L CB 2.467 44.511 42.059 -0.026 0.000 1.358 143 L HN -0.274 nan 8.230 nan 0.000 0.432 144 T N 1.198 115.755 114.554 0.005 0.000 2.864 144 T HA 0.427 4.778 4.350 0.001 0.000 0.310 144 T C -0.905 173.808 174.700 0.021 0.000 1.040 144 T CA -0.571 61.538 62.100 0.015 0.000 0.977 144 T CB 0.961 69.838 68.868 0.016 0.000 0.976 144 T HN 0.456 nan 8.240 nan 0.000 0.459 145 Q N 3.367 123.180 119.800 0.021 0.000 2.365 145 Q HA 0.524 4.864 4.340 0.001 0.000 0.269 145 Q C -2.620 173.396 176.000 0.027 0.000 1.061 145 Q CA -2.505 53.323 55.803 0.041 0.000 0.816 145 Q CB 1.724 30.493 28.738 0.052 0.000 1.325 145 Q HN 0.324 nan 8.270 nan 0.000 0.446 146 P HA 0.037 nan 4.420 nan 0.000 0.268 146 P C -2.272 175.031 177.300 0.006 0.000 1.208 146 P CA -1.040 62.070 63.100 0.016 0.000 0.777 146 P CB 0.428 32.137 31.700 0.014 0.000 0.875 147 P HA 0.094 nan 4.420 nan 0.000 0.245 147 P C -0.183 177.110 177.300 -0.012 0.000 1.203 147 P CA 0.539 63.630 63.100 -0.015 0.000 0.792 147 P CB 0.485 32.177 31.700 -0.013 0.000 0.997 148 S N -0.359 115.336 115.700 -0.008 0.000 2.423 148 S HA 0.267 4.738 4.470 0.001 0.000 0.213 148 S C -0.641 173.950 174.600 -0.016 0.000 1.131 148 S CA -0.421 57.774 58.200 -0.009 0.000 1.155 148 S CB 0.862 64.058 63.200 -0.007 0.000 1.202 148 S HN -0.291 nan 8.310 nan 0.000 0.441 149 V N 2.914 122.812 119.914 -0.026 0.000 2.498 149 V HA 0.548 4.669 4.120 0.001 0.000 0.279 149 V C 0.084 176.151 176.094 -0.045 0.000 1.048 149 V CA -0.209 62.065 62.300 -0.043 0.000 0.967 149 V CB 1.545 33.324 31.823 -0.074 0.000 0.988 149 V HN 0.772 nan 8.190 nan 0.000 0.473 150 S N 5.673 121.349 115.700 -0.041 0.000 2.789 150 S HA 0.536 5.007 4.470 0.001 0.000 0.286 150 S C -0.566 174.009 174.600 -0.042 0.000 1.153 150 S CA -0.990 57.189 58.200 -0.036 0.000 1.084 150 S CB 1.003 64.190 63.200 -0.022 0.000 1.036 150 S HN 0.624 nan 8.310 nan 0.000 0.484 151 K N 1.125 121.494 120.400 -0.052 0.000 2.350 151 K HA 0.666 4.987 4.320 0.001 0.000 0.241 151 K C 0.415 176.988 176.600 -0.045 0.000 0.994 151 K CA -0.807 55.448 56.287 -0.054 0.000 0.839 151 K CB 1.909 34.364 32.500 -0.075 0.000 1.244 151 K HN 0.637 nan 8.250 nan 0.000 0.443 152 G N 0.525 109.301 108.800 -0.041 0.000 2.451 152 G HA2 0.349 4.310 3.960 0.001 0.000 0.303 152 G HA3 0.349 4.310 3.960 0.001 0.000 0.303 152 G C -0.129 174.751 174.900 -0.034 0.000 1.166 152 G CA -0.751 44.330 45.100 -0.032 0.000 0.884 152 G HN 0.442 nan 8.290 nan 0.000 0.514 153 L N 0.804 122.013 121.223 -0.024 0.000 2.615 153 L HA -0.049 4.292 4.340 0.001 0.000 0.284 153 L C 1.289 178.141 176.870 -0.029 0.000 1.237 153 L CA 0.684 55.511 54.840 -0.023 0.000 0.905 153 L CB 0.292 42.343 42.059 -0.013 0.000 1.149 153 L HN 0.943 nan 8.230 nan 0.000 0.499 154 R N 0.398 120.877 120.500 -0.035 0.000 3.954 154 R HA -0.176 4.165 4.340 0.001 0.000 0.422 154 R C -0.131 176.139 176.300 -0.051 0.000 1.091 154 R CA 0.588 56.664 56.100 -0.039 0.000 1.168 154 R CB -1.155 29.128 30.300 -0.028 0.000 1.752 154 R HN 0.595 nan 8.270 nan 0.000 0.547 155 Q N 0.345 120.110 119.800 -0.058 0.000 2.185 155 Q HA 0.379 4.720 4.340 0.001 0.000 0.225 155 Q C 0.199 176.142 176.000 -0.095 0.000 0.983 155 Q CA -0.032 55.730 55.803 -0.067 0.000 0.950 155 Q CB 1.086 29.788 28.738 -0.061 0.000 1.176 155 Q HN -0.025 nan 8.270 nan 0.000 0.510 156 T N 0.776 115.270 114.554 -0.100 0.000 2.794 156 T HA 0.624 4.975 4.350 0.001 0.000 0.280 156 T C -0.764 173.851 174.700 -0.141 0.000 0.987 156 T CA -0.440 61.581 62.100 -0.133 0.000 0.993 156 T CB 0.989 69.785 68.868 -0.120 0.000 0.939 156 T HN 0.564 nan 8.240 nan 0.000 0.449 157 A N 2.801 125.508 122.820 -0.189 0.000 2.324 157 A HA 0.782 5.103 4.320 0.001 0.000 0.330 157 A C 0.342 177.790 177.584 -0.226 0.000 1.165 157 A CA -0.784 51.135 52.037 -0.197 0.000 0.813 157 A CB 0.690 19.551 19.000 -0.232 0.000 1.197 157 A HN 0.798 nan 8.150 nan 0.000 0.484 158 T N 0.596 115.038 114.554 -0.186 0.000 2.847 158 T HA 0.620 4.971 4.350 0.001 0.000 0.291 158 T C -0.827 173.770 174.700 -0.172 0.000 0.998 158 T CA -0.501 61.483 62.100 -0.193 0.000 0.967 158 T CB 0.265 69.057 68.868 -0.127 0.000 0.954 158 T HN 0.299 nan 8.240 nan 0.000 0.441 159 L N 3.682 124.755 121.223 -0.251 0.000 2.322 159 L HA 0.746 5.087 4.340 0.001 0.000 0.279 159 L C 0.846 177.738 176.870 0.037 0.000 1.036 159 L CA -0.398 54.350 54.840 -0.153 0.000 0.807 159 L CB 1.953 43.824 42.059 -0.314 0.000 1.226 159 L HN 0.985 nan 8.230 nan 0.000 0.433 160 T N -0.966 113.712 114.554 0.207 0.000 2.824 160 T HA 0.506 4.857 4.350 0.001 0.000 0.282 160 T C -0.630 174.259 174.700 0.314 0.000 0.993 160 T CA -0.689 61.581 62.100 0.283 0.000 0.967 160 T CB 1.298 70.248 68.868 0.136 0.000 0.960 160 T HN 0.624 nan 8.240 nan 0.000 0.441 161 c N 4.303 123.082 118.600 0.300 0.000 2.329 161 c HA 0.833 5.404 4.570 0.001 0.000 0.329 161 c C 0.205 174.332 174.090 0.061 0.000 1.275 161 c CA 0.022 56.390 56.329 0.064 0.000 1.726 161 c CB -0.335 42.069 42.510 -0.177 0.000 2.291 161 c HN 1.094 nan 8.230 nan 0.000 0.514 162 T N 4.108 118.682 114.554 0.033 0.000 2.907 162 T HA 0.890 5.241 4.350 0.001 0.000 0.292 162 T C 0.247 174.952 174.700 0.008 0.000 1.043 162 T CA -0.200 61.917 62.100 0.028 0.000 1.003 162 T CB 1.846 70.734 68.868 0.034 0.000 1.084 162 T HN 1.109 nan 8.240 nan 0.000 0.483 163 G N 1.395 110.199 108.800 0.007 0.000 2.694 163 G HA2 0.663 4.624 3.960 0.001 0.000 0.246 163 G HA3 0.663 4.624 3.960 0.001 0.000 0.246 163 G C -1.525 173.376 174.900 0.002 0.000 1.205 163 G CA -0.534 44.564 45.100 -0.003 0.000 0.891 163 G HN 0.954 nan 8.290 nan 0.000 0.515 164 N N -2.644 116.055 118.700 -0.002 0.000 3.439 164 N HA 0.416 5.157 4.740 0.001 0.000 0.313 164 N C 0.795 176.308 175.510 0.004 0.000 1.598 164 N CA 0.389 53.441 53.050 0.002 0.000 0.830 164 N CB 0.920 39.407 38.487 0.000 0.000 1.849 164 N HN 0.426 nan 8.380 nan 0.000 0.598 165 S N -0.956 114.748 115.700 0.007 0.000 2.383 165 S HA -0.063 4.407 4.470 0.001 0.000 0.227 165 S C 0.953 175.561 174.600 0.013 0.000 1.026 165 S CA 1.249 59.455 58.200 0.011 0.000 0.981 165 S CB -0.817 62.390 63.200 0.012 0.000 0.818 165 S HN 0.523 nan 8.310 nan 0.000 0.472 166 N N 2.580 121.284 118.700 0.007 0.000 2.043 166 N HA -0.107 4.633 4.740 0.001 0.000 0.193 166 N C 1.263 176.777 175.510 0.008 0.000 1.037 166 N CA 1.938 54.992 53.050 0.007 0.000 0.851 166 N CB -0.864 37.614 38.487 -0.014 0.000 1.027 166 N HN 0.741 nan 8.380 nan 0.000 0.422 167 N N 0.316 119.007 118.700 -0.014 0.000 2.219 167 N HA 0.040 4.781 4.740 0.001 0.000 0.238 167 N C 1.587 177.097 175.510 -0.000 0.000 1.061 167 N CA 0.365 53.402 53.050 -0.022 0.000 1.162 167 N CB -0.820 37.628 38.487 -0.066 0.000 1.518 167 N HN -0.131 nan 8.380 nan 0.000 0.609 168 V N 0.318 120.226 119.914 -0.011 0.000 2.392 168 V HA -0.095 4.025 4.120 0.001 0.000 0.249 168 V C 2.285 178.388 176.094 0.015 0.000 1.059 168 V CA 2.123 64.422 62.300 -0.001 0.000 1.051 168 V CB -1.516 30.304 31.823 -0.004 0.000 0.658 168 V HN 0.717 nan 8.190 nan 0.000 0.455 169 G N -0.711 108.098 108.800 0.015 0.000 2.598 169 G HA2 -0.134 3.827 3.960 0.001 0.000 0.215 169 G HA3 -0.134 3.827 3.960 0.001 0.000 0.215 169 G C 1.242 176.156 174.900 0.022 0.000 1.131 169 G CA 0.862 45.974 45.100 0.020 0.000 0.785 169 G HN 0.663 nan 8.290 nan 0.000 0.539 170 N N -1.155 117.560 118.700 0.025 0.000 2.606 170 N HA 0.042 4.782 4.740 0.001 0.000 0.208 170 N C 2.016 177.540 175.510 0.024 0.000 1.046 170 N CA 0.020 53.085 53.050 0.025 0.000 0.891 170 N CB 0.136 38.641 38.487 0.030 0.000 1.344 170 N HN 0.022 nan 8.380 nan 0.000 0.437 171 Q N 0.434 120.253 119.800 0.031 0.000 2.036 171 Q HA 0.284 4.624 4.340 0.001 0.000 0.195 171 Q C 1.007 177.023 176.000 0.027 0.000 0.971 171 Q CA 1.345 57.163 55.803 0.026 0.000 0.826 171 Q CB -0.094 28.670 28.738 0.043 0.000 0.896 171 Q HN 0.387 nan 8.270 nan 0.000 0.449 172 G N -0.876 107.941 108.800 0.028 0.000 2.416 172 G HA2 0.276 4.237 3.960 0.001 0.000 0.203 172 G HA3 0.276 4.237 3.960 0.001 0.000 0.203 172 G C -1.258 173.655 174.900 0.022 0.000 1.227 172 G CA -0.403 44.720 45.100 0.038 0.000 1.041 172 G HN 0.808 nan 8.290 nan 0.000 0.546 173 A N -1.349 121.493 122.820 0.037 0.000 2.606 173 A HA 1.055 5.376 4.320 0.001 0.000 0.293 173 A C -0.131 177.478 177.584 0.041 0.000 1.082 173 A CA 0.586 52.613 52.037 -0.017 0.000 0.685 173 A CB 1.124 20.042 19.000 -0.136 0.000 1.284 173 A HN 2.605 nan 8.150 nan 0.000 0.408 174 A N 0.166 122.996 122.820 0.016 0.000 2.317 174 A HA 0.703 5.024 4.320 0.001 0.000 0.327 174 A C -1.126 176.502 177.584 0.073 0.000 1.178 174 A CA -0.338 51.767 52.037 0.113 0.000 0.817 174 A CB 0.312 19.395 19.000 0.137 0.000 1.189 174 A HN 0.806 nan 8.150 nan 0.000 0.489 175 W N 1.186 122.581 121.300 0.158 0.000 2.509 175 W HA 0.691 5.352 4.660 0.002 0.000 0.351 175 W C -0.279 176.346 176.519 0.177 0.000 1.107 175 W CA -0.288 57.173 57.345 0.194 0.000 1.264 175 W CB 1.404 30.980 29.460 0.194 0.000 1.312 175 W HN 0.476 nan 8.180 nan 0.000 0.608 176 L N 1.313 122.818 121.223 0.471 0.000 2.424 176 L HA 0.440 4.781 4.340 0.001 0.000 0.258 176 L C -0.564 176.352 176.870 0.077 0.000 0.995 176 L CA -1.213 53.754 54.840 0.213 0.000 0.821 176 L CB 2.267 44.389 42.059 0.105 0.000 1.383 176 L HN 0.325 nan 8.230 nan 0.000 0.410 177 Q N 2.004 121.698 119.800 -0.177 0.000 2.342 177 Q HA 0.471 4.812 4.340 0.001 0.000 0.267 177 Q C -1.504 174.249 176.000 -0.412 0.000 1.038 177 Q CA -0.570 54.945 55.803 -0.480 0.000 0.832 177 Q CB 2.562 31.061 28.738 -0.399 0.000 1.323 177 Q HN 0.600 nan 8.270 nan 0.000 0.448 178 Q N 2.602 122.129 119.800 -0.455 0.000 2.483 178 Q HA 0.249 4.590 4.340 0.001 0.000 0.245 178 Q C -1.727 174.095 176.000 -0.297 0.000 0.902 178 Q CA -0.408 55.204 55.803 -0.320 0.000 0.767 178 Q CB 0.926 29.503 28.738 -0.267 0.000 1.341 178 Q HN 0.740 nan 8.270 nan 0.000 0.453 179 H N 1.017 120.017 119.070 -0.117 0.000 2.615 179 H HA 0.078 4.635 4.556 0.001 0.000 0.363 179 H C -0.034 175.211 175.328 -0.138 0.000 1.148 179 H CA -0.068 55.933 56.048 -0.078 0.000 1.401 179 H CB 0.935 30.703 29.762 0.010 0.000 1.461 179 H HN 0.488 nan 8.280 nan 0.000 0.588 180 Q N 1.879 121.672 119.800 -0.011 0.000 2.283 180 Q HA -0.018 4.323 4.340 0.001 0.000 0.301 180 Q C 0.821 176.693 176.000 -0.213 0.000 1.063 180 Q CA 1.224 56.978 55.803 -0.081 0.000 0.952 180 Q CB 0.294 29.000 28.738 -0.053 0.000 1.166 180 Q HN 1.035 nan 8.270 nan 0.000 0.381 181 G N 3.866 112.558 108.800 -0.179 0.000 2.956 181 G HA2 -0.220 3.740 3.960 0.001 0.000 0.210 181 G HA3 -0.220 3.740 3.960 0.001 0.000 0.210 181 G C -0.145 174.663 174.900 -0.154 0.000 1.316 181 G CA 0.177 45.144 45.100 -0.222 0.000 0.819 181 G HN 0.815 nan 8.290 nan 0.000 0.544 182 H N 3.521 122.582 119.070 -0.015 0.000 2.690 182 H HA 0.475 5.032 4.556 0.001 0.000 0.365 182 H C -1.886 173.349 175.328 -0.155 0.000 1.142 182 H CA -0.614 55.401 56.048 -0.055 0.000 1.417 182 H CB 0.503 30.231 29.762 -0.058 0.000 1.446 182 H HN 0.429 nan 8.280 nan 0.000 0.599 183 P HA 0.204 nan 4.420 nan 0.000 0.278 183 P C -2.648 174.276 177.300 -0.627 0.000 1.258 183 P CA -1.768 61.022 63.100 -0.516 0.000 0.811 183 P CB 0.231 31.674 31.700 -0.427 0.000 1.063 184 P HA 0.233 nan 4.420 nan 0.000 0.271 184 P C -0.374 176.370 177.300 -0.926 0.000 1.216 184 P CA 0.071 62.525 63.100 -1.077 0.000 0.776 184 P CB 0.528 31.309 31.700 -1.531 0.000 0.881 185 K N 2.620 122.745 120.400 -0.460 0.000 2.207 185 K HA 0.434 4.755 4.320 0.001 0.000 0.255 185 K C -0.916 175.626 176.600 -0.096 0.000 0.941 185 K CA -1.033 55.125 56.287 -0.215 0.000 0.825 185 K CB 1.016 33.416 32.500 -0.166 0.000 1.119 185 K HN 0.312 nan 8.250 nan 0.000 0.430 186 L N 5.373 126.613 121.223 0.028 0.000 2.331 186 L HA 0.209 4.550 4.340 0.001 0.000 0.278 186 L C 0.063 176.897 176.870 -0.059 0.000 1.106 186 L CA 0.260 55.132 54.840 0.053 0.000 0.824 186 L CB 0.677 42.786 42.059 0.083 0.000 1.142 186 L HN 0.808 nan 8.230 nan 0.000 0.443 187 L N 3.223 124.443 121.223 -0.006 0.000 2.701 187 L HA 0.336 4.677 4.340 0.001 0.000 0.238 187 L C 0.177 177.041 176.870 -0.009 0.000 1.106 187 L CA 0.176 54.988 54.840 -0.047 0.000 0.898 187 L CB 0.108 42.180 42.059 0.022 0.000 1.188 187 L HN 0.750 nan 8.230 nan 0.000 0.508 188 S N -1.800 113.912 115.700 0.020 0.000 2.535 188 S HA 0.522 4.993 4.470 0.001 0.000 0.272 188 S C -1.024 173.560 174.600 -0.026 0.000 1.149 188 S CA -0.776 57.444 58.200 0.032 0.000 0.888 188 S CB 1.118 64.447 63.200 0.215 0.000 1.110 188 S HN 0.007 nan 8.310 nan 0.000 0.463 189 Y N 2.116 122.485 120.300 0.115 0.000 2.260 189 Y HA 0.458 5.009 4.550 0.001 0.000 0.339 189 Y C 2.198 178.148 175.900 0.084 0.000 1.317 189 Y CA -0.392 57.756 58.100 0.080 0.000 1.514 189 Y CB 0.520 39.007 38.460 0.046 0.000 1.382 189 Y HN 0.905 nan 8.280 nan 0.000 0.581 190 R N 1.025 121.662 120.500 0.228 0.000 2.285 190 R HA -0.113 4.228 4.340 0.001 0.000 0.213 190 R C 0.156 176.528 176.300 0.120 0.000 1.068 190 R CA 1.594 57.772 56.100 0.130 0.000 1.004 190 R CB -0.380 29.959 30.300 0.064 0.000 0.873 190 R HN 0.791 nan 8.270 nan 0.000 0.467 191 N N 0.331 119.112 118.700 0.136 0.000 2.275 191 N HA -0.019 4.721 4.740 0.001 0.000 0.236 191 N C -0.809 174.776 175.510 0.126 0.000 1.154 191 N CA -0.222 52.891 53.050 0.105 0.000 0.866 191 N CB 0.008 38.535 38.487 0.066 0.000 1.093 191 N HN 0.148 nan 8.380 nan 0.000 0.515 192 N N 0.228 119.028 118.700 0.167 0.000 2.869 192 N HA -0.128 4.613 4.740 0.001 0.000 0.249 192 N C -1.543 174.062 175.510 0.158 0.000 1.104 192 N CA 0.902 54.049 53.050 0.161 0.000 0.760 192 N CB -1.634 36.927 38.487 0.125 0.000 1.108 192 N HN 0.515 nan 8.380 nan 0.000 0.555 193 D N 0.535 121.063 120.400 0.212 0.000 2.181 193 D HA 0.367 5.008 4.640 0.001 0.000 0.248 193 D C 0.935 177.401 176.300 0.276 0.000 1.020 193 D CA -0.452 53.685 54.000 0.229 0.000 0.891 193 D CB 1.045 41.981 40.800 0.227 0.000 1.187 193 D HN 0.258 nan 8.370 nan 0.000 0.443 194 R N 0.586 121.201 120.500 0.192 0.000 2.428 194 R HA 0.652 4.993 4.340 0.001 0.000 0.294 194 R C -2.614 173.774 176.300 0.147 0.000 1.000 194 R CA -1.639 54.524 56.100 0.105 0.000 0.960 194 R CB 0.275 30.611 30.300 0.061 0.000 1.076 194 R HN 0.104 nan 8.270 nan 0.000 0.475 195 P HA -0.048 nan 4.420 nan 0.000 0.271 195 P C 0.585 177.925 177.300 0.067 0.000 1.244 195 P CA -0.381 62.770 63.100 0.086 0.000 0.793 195 P CB 0.741 32.376 31.700 -0.109 0.000 0.984 196 S N 0.601 116.352 115.700 0.084 0.000 2.380 196 S HA -0.205 4.265 4.470 0.001 0.000 0.229 196 S C 2.114 176.721 174.600 0.011 0.000 1.050 196 S CA 2.307 60.538 58.200 0.051 0.000 1.100 196 S CB -1.488 61.744 63.200 0.053 0.000 0.984 196 S HN 0.626 nan 8.310 nan 0.000 0.434 197 G N 2.202 110.991 108.800 -0.017 0.000 2.404 197 G HA2 0.015 3.976 3.960 0.001 0.000 0.215 197 G HA3 0.015 3.976 3.960 0.001 0.000 0.215 197 G C 0.688 175.549 174.900 -0.065 0.000 1.174 197 G CA 0.519 45.593 45.100 -0.043 0.000 0.780 197 G HN 0.508 nan 8.290 nan 0.000 0.537 198 I N 2.256 122.766 120.570 -0.101 0.000 2.989 198 I HA -0.035 4.136 4.170 0.001 0.000 0.311 198 I C 1.375 177.431 176.117 -0.102 0.000 1.221 198 I CA -0.487 60.709 61.300 -0.175 0.000 1.449 198 I CB -0.320 37.563 38.000 -0.195 0.000 1.325 198 I HN 0.218 nan 8.210 nan 0.000 0.557 199 S N 5.634 121.267 115.700 -0.111 0.000 2.572 199 S HA 0.124 4.595 4.470 0.001 0.000 0.279 199 S C 0.467 175.159 174.600 0.153 0.000 1.341 199 S CA -0.541 57.691 58.200 0.053 0.000 1.043 199 S CB 0.660 63.948 63.200 0.147 0.000 0.887 199 S HN 0.486 nan 8.310 nan 0.000 0.516 200 E N 1.241 121.519 120.200 0.129 0.000 2.330 200 E HA 0.154 4.505 4.350 0.001 0.000 0.210 200 E C 0.592 177.271 176.600 0.133 0.000 1.256 200 E CA -0.080 56.389 56.400 0.115 0.000 1.346 200 E CB -0.479 29.263 29.700 0.070 0.000 1.308 200 E HN 0.757 nan 8.360 nan 0.000 0.441 201 R N -0.554 120.084 120.500 0.230 0.000 2.617 201 R HA 0.300 4.641 4.340 0.001 0.000 0.432 201 R C -0.833 175.457 176.300 -0.016 0.000 1.018 201 R CA -0.412 55.744 56.100 0.094 0.000 1.077 201 R CB -0.395 29.917 30.300 0.020 0.000 1.394 201 R HN -0.040 nan 8.270 nan 0.000 0.608 202 F N 1.358 121.287 119.950 -0.034 0.000 2.622 202 F HA 0.295 4.823 4.527 0.001 0.000 0.338 202 F C 0.295 176.058 175.800 -0.061 0.000 1.334 202 F CA -1.029 56.934 58.000 -0.061 0.000 1.179 202 F CB 1.814 40.793 39.000 -0.036 0.000 1.471 202 F HN 0.128 nan 8.300 nan 0.000 0.576 203 S N 2.356 118.069 115.700 0.021 0.000 2.481 203 S HA 0.591 5.062 4.470 0.001 0.000 0.282 203 S C 0.312 174.904 174.600 -0.013 0.000 1.243 203 S CA -0.500 57.709 58.200 0.014 0.000 1.078 203 S CB 0.209 63.399 63.200 -0.017 0.000 0.916 203 S HN 0.538 nan 8.310 nan 0.000 0.495 204 A N 4.424 127.268 122.820 0.040 0.000 2.286 204 A HA 0.775 5.096 4.320 0.001 0.000 0.286 204 A C 0.433 178.064 177.584 0.078 0.000 1.097 204 A CA -0.479 51.593 52.037 0.058 0.000 0.821 204 A CB 1.043 20.140 19.000 0.162 0.000 1.076 204 A HN 0.926 nan 8.150 nan 0.000 0.490 205 S N -0.869 114.898 115.700 0.112 0.000 2.636 205 S HA 0.737 5.208 4.470 0.001 0.000 0.268 205 S C -1.192 173.490 174.600 0.138 0.000 1.159 205 S CA -0.698 57.562 58.200 0.101 0.000 0.815 205 S CB 1.394 64.629 63.200 0.057 0.000 1.130 205 S HN 0.983 nan 8.310 nan 0.000 0.471 206 R N 0.749 121.311 120.500 0.103 0.000 2.536 206 R HA 0.562 4.902 4.340 0.001 0.000 0.269 206 R C -2.093 174.249 176.300 0.070 0.000 1.113 206 R CA -0.245 55.916 56.100 0.102 0.000 0.948 206 R CB 1.693 32.053 30.300 0.100 0.000 1.237 206 R HN 0.511 nan 8.270 nan 0.000 0.441 207 S N 2.480 118.218 115.700 0.064 0.000 2.652 207 S HA 0.539 5.010 4.470 0.001 0.000 0.252 207 S C 0.341 174.965 174.600 0.041 0.000 1.219 207 S CA 0.589 58.817 58.200 0.046 0.000 1.151 207 S CB 1.036 64.260 63.200 0.039 0.000 1.080 207 S HN 1.071 nan 8.310 nan 0.000 0.481 208 G N 5.219 114.040 108.800 0.036 0.000 2.601 208 G HA2 -0.335 3.626 3.960 0.001 0.000 0.306 208 G HA3 -0.335 3.626 3.960 0.001 0.000 0.306 208 G C 0.388 175.307 174.900 0.032 0.000 1.172 208 G CA 0.810 45.928 45.100 0.030 0.000 0.966 208 G HN 0.660 nan 8.290 nan 0.000 0.542 209 N N 0.707 119.425 118.700 0.030 0.000 2.214 209 N HA 0.445 5.186 4.740 0.001 0.000 0.214 209 N C -0.068 175.462 175.510 0.033 0.000 1.132 209 N CA 0.897 53.962 53.050 0.027 0.000 0.856 209 N CB 1.182 39.681 38.487 0.020 0.000 1.020 209 N HN 0.598 nan 8.380 nan 0.000 0.509 210 T N -0.383 114.199 114.554 0.047 0.000 2.916 210 T HA 0.765 5.116 4.350 0.001 0.000 0.298 210 T C -1.692 173.067 174.700 0.098 0.000 1.031 210 T CA -0.644 61.495 62.100 0.066 0.000 0.993 210 T CB 1.196 70.101 68.868 0.062 0.000 1.045 210 T HN 0.016 nan 8.240 nan 0.000 0.454 211 A N 2.755 125.663 122.820 0.148 0.000 2.401 211 A HA 0.825 5.146 4.320 0.001 0.000 0.310 211 A C -0.586 177.224 177.584 0.376 0.000 1.075 211 A CA -0.689 51.488 52.037 0.233 0.000 0.746 211 A CB 1.789 20.936 19.000 0.245 0.000 1.277 211 A HN 0.738 nan 8.150 nan 0.000 0.425 212 S N 1.916 117.792 115.700 0.294 0.000 2.756 212 S HA 0.388 4.859 4.470 0.001 0.000 0.303 212 S C -0.779 173.760 174.600 -0.102 0.000 1.135 212 S CA -0.462 57.824 58.200 0.143 0.000 1.066 212 S CB 1.109 64.336 63.200 0.045 0.000 1.008 212 S HN 0.704 nan 8.310 nan 0.000 0.482 213 L N 4.645 125.505 121.223 -0.605 0.000 2.315 213 L HA 0.389 4.730 4.340 0.001 0.000 0.283 213 L C -0.644 175.908 176.870 -0.530 0.000 1.089 213 L CA 0.337 54.677 54.840 -0.833 0.000 0.833 213 L CB 0.407 41.457 42.059 -1.681 0.000 1.170 213 L HN 0.583 nan 8.230 nan 0.000 0.442 214 T N 6.470 120.825 114.554 -0.331 0.000 2.756 214 T HA 0.508 4.858 4.350 0.001 0.000 0.290 214 T C 0.155 174.649 174.700 -0.343 0.000 0.985 214 T CA -0.353 61.578 62.100 -0.282 0.000 0.955 214 T CB 1.217 69.980 68.868 -0.176 0.000 0.930 214 T HN 0.415 nan 8.240 nan 0.000 0.451 215 I N 3.647 123.960 120.570 -0.428 0.000 2.359 215 I HA 0.368 4.538 4.170 0.001 0.000 0.294 215 I C 0.303 176.187 176.117 -0.389 0.000 0.987 215 I CA -0.744 60.205 61.300 -0.585 0.000 1.225 215 I CB 1.486 39.086 38.000 -0.666 0.000 1.366 215 I HN 0.621 nan 8.210 nan 0.000 0.466 216 T N 1.633 115.970 114.554 -0.361 0.000 2.786 216 T HA 0.614 4.965 4.350 0.001 0.000 0.283 216 T C 0.288 174.881 174.700 -0.178 0.000 0.992 216 T CA -0.744 61.227 62.100 -0.214 0.000 0.954 216 T CB 1.484 70.263 68.868 -0.147 0.000 0.934 216 T HN 1.090 nan 8.240 nan 0.000 0.440 217 G N 3.094 111.814 108.800 -0.133 0.000 2.643 217 G HA2 -0.160 3.801 3.960 0.001 0.000 0.280 217 G HA3 -0.160 3.801 3.960 0.001 0.000 0.280 217 G C -0.246 174.602 174.900 -0.086 0.000 1.120 217 G CA -0.791 44.256 45.100 -0.088 0.000 1.165 217 G HN 0.859 nan 8.290 nan 0.000 0.540 218 L N 0.233 121.401 121.223 -0.091 0.000 2.473 218 L HA 0.557 4.897 4.340 0.001 0.000 0.268 218 L C 0.977 177.831 176.870 -0.026 0.000 1.215 218 L CA 0.460 55.256 54.840 -0.073 0.000 0.823 218 L CB 0.867 42.880 42.059 -0.076 0.000 1.099 218 L HN 0.842 nan 8.230 nan 0.000 0.483 219 Q N 0.212 120.015 119.800 0.004 0.000 2.702 219 Q HA 0.294 4.634 4.340 0.001 0.000 0.289 219 Q C -2.664 173.368 176.000 0.053 0.000 0.923 219 Q CA -1.487 54.331 55.803 0.025 0.000 0.787 219 Q CB 1.424 30.179 28.738 0.028 0.000 1.476 219 Q HN 0.081 nan 8.270 nan 0.000 0.402 220 P HA -0.254 nan 4.420 nan 0.000 0.218 220 P C 0.472 177.838 177.300 0.111 0.000 1.154 220 P CA 2.026 65.165 63.100 0.064 0.000 0.872 220 P CB 0.179 31.907 31.700 0.047 0.000 0.790 221 E N -0.456 119.813 120.200 0.115 0.000 2.136 221 E HA -0.225 4.126 4.350 0.001 0.000 0.202 221 E C 1.623 178.416 176.600 0.322 0.000 1.019 221 E CA 1.735 58.239 56.400 0.174 0.000 0.819 221 E CB -0.930 28.849 29.700 0.133 0.000 0.739 221 E HN 0.380 nan 8.360 nan 0.000 0.458 222 D N 0.261 120.808 120.400 0.244 0.000 2.269 222 D HA -0.111 4.530 4.640 0.001 0.000 0.208 222 D C 0.458 176.913 176.300 0.258 0.000 0.963 222 D CA 0.553 54.722 54.000 0.283 0.000 0.864 222 D CB -0.308 40.590 40.800 0.162 0.000 0.936 222 D HN 0.445 nan 8.370 nan 0.000 0.505 223 E N 0.839 121.150 120.200 0.186 0.000 1.814 223 E HA 0.376 4.727 4.350 0.001 0.000 0.264 223 E C -0.544 176.110 176.600 0.091 0.000 1.179 223 E CA -0.469 56.012 56.400 0.136 0.000 0.972 223 E CB 0.322 30.074 29.700 0.087 0.000 1.077 223 E HN 0.027 nan 8.360 nan 0.000 0.417 224 A N 3.983 126.832 122.820 0.050 0.000 2.681 224 A HA 0.430 4.750 4.320 0.001 0.000 0.278 224 A C -0.868 176.697 177.584 -0.031 0.000 1.272 224 A CA -0.889 51.042 52.037 -0.177 0.000 0.750 224 A CB 0.966 19.502 19.000 -0.774 0.000 1.351 224 A HN 0.611 nan 8.150 nan 0.000 0.514 225 D N -0.211 120.096 120.400 -0.154 0.000 2.264 225 D HA 0.519 5.160 4.640 0.001 0.000 0.249 225 D C -1.635 174.560 176.300 -0.174 0.000 1.070 225 D CA 0.893 54.861 54.000 -0.054 0.000 0.912 225 D CB 0.968 41.779 40.800 0.017 0.000 1.193 225 D HN 0.322 nan 8.370 nan 0.000 0.427 226 Y N 0.913 121.184 120.300 -0.047 0.000 2.346 226 Y HA 0.282 4.833 4.550 0.001 0.000 0.332 226 Y C -0.656 175.282 175.900 0.062 0.000 0.985 226 Y CA -0.844 57.347 58.100 0.151 0.000 1.112 226 Y CB 1.170 39.771 38.460 0.235 0.000 1.170 226 Y HN 0.230 nan 8.280 nan 0.000 0.447 227 Y N 2.269 122.727 120.300 0.264 0.000 2.352 227 Y HA 0.512 5.063 4.550 0.001 0.000 0.339 227 Y C 0.525 176.416 175.900 -0.015 0.000 0.992 227 Y CA -1.199 56.972 58.100 0.119 0.000 1.100 227 Y CB 1.164 39.649 38.460 0.041 0.000 1.192 227 Y HN 0.750 nan 8.280 nan 0.000 0.458 228 c N 0.915 119.357 118.600 -0.262 0.000 2.347 228 c HA 0.928 5.499 4.570 0.001 0.000 0.366 228 c C 0.228 174.258 174.090 -0.101 0.000 1.241 228 c CA -0.559 55.391 56.329 -0.631 0.000 2.360 228 c CB 0.715 42.596 42.510 -1.047 0.000 2.290 228 c HN 0.934 nan 8.230 nan 0.000 0.587 229 S N 0.318 115.935 115.700 -0.137 0.000 2.547 229 S HA 0.786 5.256 4.470 0.001 0.000 0.270 229 S C -0.903 173.620 174.600 -0.128 0.000 1.150 229 S CA 0.014 58.158 58.200 -0.094 0.000 0.850 229 S CB 1.696 64.920 63.200 0.040 0.000 1.118 229 S HN 1.517 nan 8.310 nan 0.000 0.461 230 T N 0.809 115.257 114.554 -0.176 0.000 2.658 230 T HA 0.472 4.823 4.350 0.001 0.000 0.306 230 T C -2.274 172.366 174.700 -0.100 0.000 1.544 230 T CA -0.601 61.443 62.100 -0.093 0.000 0.991 230 T CB 0.827 69.665 68.868 -0.050 0.000 1.774 230 T HN 0.787 nan 8.240 nan 0.000 0.479 231 W N 2.865 124.038 121.300 -0.213 0.000 2.391 231 W HA 0.435 5.096 4.660 0.001 0.000 0.311 231 W C -0.901 175.528 176.519 -0.149 0.000 1.087 231 W CA -0.312 56.899 57.345 -0.224 0.000 1.209 231 W CB 1.066 30.396 29.460 -0.216 0.000 1.273 231 W HN 0.590 nan 8.180 nan 0.000 0.482 232 D N 3.342 123.339 120.400 -0.672 0.000 2.347 232 D HA 0.063 4.704 4.640 0.001 0.000 0.235 232 D C 1.079 177.141 176.300 -0.396 0.000 1.149 232 D CA 0.096 53.860 54.000 -0.393 0.000 0.850 232 D CB 1.387 41.994 40.800 -0.322 0.000 1.061 232 D HN 0.372 nan 8.370 nan 0.000 0.487 233 S N 1.902 117.577 115.700 -0.041 0.000 2.453 233 S HA -0.151 4.320 4.470 0.001 0.000 0.231 233 S C 1.862 176.489 174.600 0.045 0.000 1.005 233 S CA 0.679 58.953 58.200 0.124 0.000 0.949 233 S CB 0.084 63.384 63.200 0.167 0.000 0.774 233 S HN 0.471 nan 8.310 nan 0.000 0.510 234 S N 1.891 117.580 115.700 -0.020 0.000 2.371 234 S HA 0.176 4.647 4.470 0.001 0.000 0.221 234 S C 1.680 176.258 174.600 -0.036 0.000 1.036 234 S CA 0.199 58.391 58.200 -0.014 0.000 0.965 234 S CB -0.536 62.655 63.200 -0.016 0.000 0.845 234 S HN 0.498 nan 8.310 nan 0.000 0.475 235 L N 1.681 122.846 121.223 -0.098 0.000 2.551 235 L HA 0.157 4.498 4.340 0.001 0.000 0.228 235 L C 1.299 178.090 176.870 -0.130 0.000 1.153 235 L CA 0.610 55.388 54.840 -0.103 0.000 0.851 235 L CB -0.447 41.535 42.059 -0.128 0.000 0.959 235 L HN 0.506 nan 8.230 nan 0.000 0.451 236 S N -0.390 115.200 115.700 -0.182 0.000 3.706 236 S HA -0.108 4.362 4.470 0.001 0.000 0.363 236 S C -0.063 174.350 174.600 -0.312 0.000 0.999 236 S CA 0.340 58.490 58.200 -0.083 0.000 1.143 236 S CB -0.928 62.329 63.200 0.094 0.000 0.902 236 S HN 0.689 nan 8.310 nan 0.000 0.476 237 A N -0.232 121.889 122.820 -1.164 0.000 2.490 237 A HA 0.654 4.975 4.320 0.001 0.000 0.292 237 A C -0.659 175.992 177.584 -1.556 0.000 1.047 237 A CA -0.117 51.256 52.037 -1.106 0.000 0.632 237 A CB 0.797 19.750 19.000 -0.077 0.000 1.323 237 A HN 0.971 nan 8.150 nan 0.000 0.448 238 V N -0.033 119.160 119.914 -1.201 0.000 2.644 238 V HA 0.639 4.760 4.120 0.001 0.000 0.295 238 V C -0.347 175.463 176.094 -0.473 0.000 1.053 238 V CA -0.219 61.570 62.300 -0.851 0.000 0.987 238 V CB 1.510 32.688 31.823 -1.075 0.000 1.006 238 V HN 0.878 nan 8.190 nan 0.000 0.472 239 V N 4.603 124.192 119.914 -0.541 0.000 2.808 239 V HA 0.592 4.713 4.120 0.001 0.000 0.308 239 V C -1.288 174.519 176.094 -0.478 0.000 1.099 239 V CA -0.516 61.576 62.300 -0.348 0.000 0.920 239 V CB 2.008 33.688 31.823 -0.239 0.000 1.014 239 V HN 0.706 nan 8.190 nan 0.000 0.425 240 F N 2.180 122.168 119.950 0.063 0.000 2.563 240 F HA 0.767 5.294 4.527 0.001 0.000 0.316 240 F C 0.933 176.770 175.800 0.061 0.000 1.076 240 F CA -0.546 57.503 58.000 0.082 0.000 0.921 240 F CB 1.934 41.024 39.000 0.149 0.000 1.209 240 F HN 0.605 nan 8.300 nan 0.000 0.462 241 G N 0.387 109.315 108.800 0.213 0.000 2.653 241 G HA2 0.377 4.337 3.960 0.001 0.000 0.265 241 G HA3 0.377 4.337 3.960 0.001 0.000 0.265 241 G C 0.886 175.863 174.900 0.128 0.000 1.237 241 G CA -0.117 45.043 45.100 0.101 0.000 0.946 241 G HN 0.886 nan 8.290 nan 0.000 0.522 242 G N -1.078 107.744 108.800 0.037 0.000 2.496 242 G HA2 0.446 4.407 3.960 0.001 0.000 0.214 242 G HA3 0.446 4.407 3.960 0.001 0.000 0.214 242 G C 0.761 175.581 174.900 -0.133 0.000 1.234 242 G CA 1.226 46.334 45.100 0.013 0.000 0.807 242 G HN 1.790 nan 8.290 nan 0.000 0.543 243 G N -2.960 105.704 108.800 -0.227 0.000 2.328 243 G HA2 0.473 4.433 3.960 0.001 0.000 0.299 243 G HA3 0.473 4.433 3.960 0.001 0.000 0.299 243 G C -1.353 173.432 174.900 -0.192 0.000 1.435 243 G CA -0.011 44.805 45.100 -0.474 0.000 0.865 243 G HN 0.658 nan 8.290 nan 0.000 0.601 244 T N 0.621 115.096 114.554 -0.132 0.000 3.186 244 T HA 0.426 4.777 4.350 0.001 0.000 0.320 244 T C -0.411 174.317 174.700 0.046 0.000 0.955 244 T CA -0.731 61.369 62.100 -0.001 0.000 1.030 244 T CB 1.631 70.542 68.868 0.072 0.000 1.013 244 T HN 0.529 nan 8.240 nan 0.000 0.454 245 K N 2.374 122.783 120.400 0.016 0.000 2.349 245 K HA 0.408 4.728 4.320 0.001 0.000 0.289 245 K C -0.279 176.345 176.600 0.040 0.000 1.064 245 K CA -0.653 55.659 56.287 0.041 0.000 0.947 245 K CB 0.405 32.913 32.500 0.013 0.000 1.007 245 K HN 0.379 nan 8.250 nan 0.000 0.478 246 L N 3.369 124.640 121.223 0.079 0.000 2.305 246 L HA 0.285 4.626 4.340 0.001 0.000 0.281 246 L C -0.578 176.307 176.870 0.026 0.000 1.085 246 L CA 0.668 55.516 54.840 0.014 0.000 0.813 246 L CB 1.441 43.487 42.059 -0.022 0.000 1.157 246 L HN 0.500 nan 8.230 nan 0.000 0.436 247 T N 4.840 119.393 114.554 -0.002 0.000 2.833 247 T HA 0.472 4.823 4.350 0.001 0.000 0.297 247 T C -0.625 174.071 174.700 -0.007 0.000 1.015 247 T CA -0.330 61.772 62.100 0.004 0.000 0.963 247 T CB 0.971 69.840 68.868 0.001 0.000 0.955 247 T HN 0.346 nan 8.240 nan 0.000 0.449 248 V N 6.672 126.587 119.914 0.002 0.000 2.607 248 V HA 0.739 4.860 4.120 0.001 0.000 0.289 248 V C 0.232 176.325 176.094 -0.003 0.000 1.053 248 V CA -0.393 61.903 62.300 -0.006 0.000 0.996 248 V CB 0.941 32.765 31.823 0.002 0.000 0.995 248 V HN 0.791 nan 8.190 nan 0.000 0.476 249 L N 0.000 121.217 121.223 -0.009 0.000 2.949 249 L HA 0.000 4.341 4.340 0.001 0.000 0.249 249 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 249 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502