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 1rum_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQSPKT ISVTIGQPAS IScKSSSNGK TFLNWLLQRP GQSPKRLIYL DATA SEQUENCE GTKLDSGVPD RFTGSGSGTD FTLKISRVEA EDLGVYYcWQ GTHFPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSXTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.242 176.300 -0.097 0.000 2.045 1 D CA 0.000 53.936 54.000 -0.107 0.000 0.868 1 D CB 0.000 40.728 40.800 -0.120 0.000 0.688 2 V N 1.122 120.971 119.914 -0.107 0.000 2.485 2 V HA 0.176 4.296 4.120 -0.000 0.000 0.287 2 V C 0.408 176.463 176.094 -0.064 0.000 1.022 2 V CA -0.268 61.975 62.300 -0.095 0.000 1.067 2 V CB 0.941 32.713 31.823 -0.085 0.000 0.967 2 V HN 0.341 nan 8.190 nan 0.000 0.479 3 V N 7.174 127.064 119.914 -0.041 0.000 2.432 3 V HA 0.365 4.484 4.120 -0.000 0.000 0.275 3 V C 0.278 176.372 176.094 0.001 0.000 1.043 3 V CA -0.414 61.879 62.300 -0.012 0.000 0.925 3 V CB 1.394 33.217 31.823 -0.001 0.000 0.985 3 V HN 0.719 nan 8.190 nan 0.000 0.466 4 M N 4.114 123.723 119.600 0.016 0.000 2.072 4 M HA 0.377 4.857 4.480 -0.000 0.000 0.331 4 M C -0.288 176.051 176.300 0.065 0.000 1.004 4 M CA -0.110 55.206 55.300 0.027 0.000 0.952 4 M CB 1.215 33.815 32.600 0.000 0.000 1.511 4 M HN 0.522 nan 8.290 nan 0.000 0.422 5 T N 3.929 118.528 114.554 0.074 0.000 2.772 5 T HA 0.471 4.820 4.350 -0.000 0.000 0.288 5 T C 0.016 174.787 174.700 0.118 0.000 0.994 5 T CA -0.529 61.624 62.100 0.089 0.000 0.951 5 T CB 1.332 70.243 68.868 0.073 0.000 0.933 5 T HN 0.504 nan 8.240 nan 0.000 0.447 6 Q N 1.805 121.685 119.800 0.134 0.000 2.235 6 Q HA 0.719 5.058 4.340 -0.000 0.000 0.256 6 Q C -0.387 175.700 176.000 0.145 0.000 0.951 6 Q CA -0.874 55.033 55.803 0.175 0.000 0.890 6 Q CB 1.801 30.664 28.738 0.209 0.000 1.279 6 Q HN 0.778 nan 8.270 nan 0.000 0.444 7 S N 0.642 116.435 115.700 0.155 0.000 2.541 7 S HA 0.683 5.153 4.470 -0.000 0.000 0.271 7 S C -2.841 171.822 174.600 0.105 0.000 1.133 7 S CA -1.380 56.887 58.200 0.111 0.000 0.876 7 S CB 2.102 65.355 63.200 0.088 0.000 1.105 7 S HN 0.345 nan 8.310 nan 0.000 0.470 8 P HA 0.390 nan 4.420 nan 0.000 0.277 8 P C 0.099 177.444 177.300 0.074 0.000 1.271 8 P CA -0.593 62.547 63.100 0.066 0.000 0.795 8 P CB 0.965 32.694 31.700 0.049 0.000 1.101 9 K N -0.902 119.537 120.400 0.065 0.000 2.057 9 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 9 K C 0.951 177.589 176.600 0.063 0.000 1.050 9 K CA 1.556 57.882 56.287 0.064 0.000 0.935 9 K CB -0.273 32.260 32.500 0.054 0.000 0.715 9 K HN 0.681 nan 8.250 nan 0.000 0.439 10 T N -2.090 112.500 114.554 0.060 0.000 2.903 10 T HA 0.601 4.951 4.350 -0.000 0.000 0.299 10 T C -0.814 173.922 174.700 0.060 0.000 1.093 10 T CA -0.960 61.179 62.100 0.065 0.000 1.002 10 T CB 1.968 70.874 68.868 0.063 0.000 1.127 10 T HN 0.096 nan 8.240 nan 0.000 0.488 11 I N 0.574 121.183 120.570 0.066 0.000 2.769 11 I HA 0.668 4.838 4.170 -0.000 0.000 0.298 11 I C -1.499 174.661 176.117 0.071 0.000 1.128 11 I CA -0.727 60.605 61.300 0.052 0.000 1.031 11 I CB 2.313 40.328 38.000 0.026 0.000 1.235 11 I HN 0.796 nan 8.210 nan 0.000 0.423 12 S N 5.742 121.484 115.700 0.070 0.000 2.596 12 S HA 0.650 5.119 4.470 -0.000 0.000 0.318 12 S C -0.881 173.759 174.600 0.068 0.000 1.097 12 S CA -0.520 57.738 58.200 0.096 0.000 1.080 12 S CB 1.591 64.865 63.200 0.124 0.000 0.991 12 S HN 0.396 nan 8.310 nan 0.000 0.471 13 V N 2.711 122.658 119.914 0.056 0.000 2.709 13 V HA 0.487 4.607 4.120 -0.000 0.000 0.308 13 V C 0.200 176.301 176.094 0.011 0.000 1.062 13 V CA -0.777 61.536 62.300 0.022 0.000 0.901 13 V CB 2.306 34.129 31.823 -0.001 0.000 1.003 13 V HN 0.796 nan 8.190 nan 0.000 0.425 14 T N 4.743 119.296 114.554 -0.002 0.000 2.897 14 T HA 0.479 4.829 4.350 -0.000 0.000 0.294 14 T C 0.342 175.024 174.700 -0.029 0.000 1.004 14 T CA -0.087 62.001 62.100 -0.020 0.000 1.106 14 T CB 0.544 69.401 68.868 -0.018 0.000 0.949 14 T HN 0.409 nan 8.240 nan 0.000 0.520 15 I N 2.499 123.046 120.570 -0.038 0.000 2.826 15 I HA 0.124 4.294 4.170 -0.000 0.000 0.295 15 I C 1.563 177.656 176.117 -0.039 0.000 1.213 15 I CA 1.174 62.450 61.300 -0.039 0.000 1.436 15 I CB 0.056 38.030 38.000 -0.043 0.000 1.348 15 I HN 1.034 nan 8.210 nan 0.000 0.570 16 G N 3.869 112.643 108.800 -0.045 0.000 2.213 16 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.236 16 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.236 16 G C 0.221 175.092 174.900 -0.048 0.000 0.991 16 G CA -0.496 44.576 45.100 -0.046 0.000 0.629 16 G HN 0.523 nan 8.290 nan 0.000 0.517 17 Q N 0.944 120.716 119.800 -0.046 0.000 2.212 17 Q HA 0.530 4.869 4.340 -0.000 0.000 0.238 17 Q C -2.312 173.650 176.000 -0.062 0.000 0.955 17 Q CA -1.662 54.113 55.803 -0.046 0.000 0.906 17 Q CB 1.654 30.372 28.738 -0.033 0.000 1.215 17 Q HN 0.328 nan 8.270 nan 0.000 0.478 18 P HA 0.370 nan 4.420 nan 0.000 0.276 18 P C -1.465 175.784 177.300 -0.084 0.000 1.252 18 P CA -0.350 62.700 63.100 -0.083 0.000 0.802 18 P CB 0.900 32.557 31.700 -0.072 0.000 1.035 19 A N 0.470 123.221 122.820 -0.115 0.000 2.475 19 A HA 0.668 4.988 4.320 -0.000 0.000 0.301 19 A C -0.824 176.671 177.584 -0.147 0.000 1.059 19 A CA -0.574 51.389 52.037 -0.123 0.000 0.710 19 A CB 1.430 20.339 19.000 -0.151 0.000 1.288 19 A HN 0.468 nan 8.150 nan 0.000 0.408 20 S N 1.040 116.663 115.700 -0.128 0.000 2.548 20 S HA 0.776 5.246 4.470 -0.000 0.000 0.276 20 S C -1.227 173.301 174.600 -0.119 0.000 1.129 20 S CA -0.449 57.670 58.200 -0.134 0.000 0.931 20 S CB 0.522 63.673 63.200 -0.083 0.000 1.068 20 S HN 0.620 nan 8.310 nan 0.000 0.480 21 I N 2.598 123.072 120.570 -0.160 0.000 2.730 21 I HA 0.511 4.680 4.170 -0.000 0.000 0.298 21 I C -0.235 175.909 176.117 0.045 0.000 1.089 21 I CA -0.753 60.502 61.300 -0.074 0.000 1.041 21 I CB 2.401 40.315 38.000 -0.143 0.000 1.235 21 I HN 0.600 nan 8.210 nan 0.000 0.423 22 S N 3.843 119.663 115.700 0.199 0.000 2.501 22 S HA 0.635 5.105 4.470 -0.000 0.000 0.301 22 S C -1.169 173.699 174.600 0.446 0.000 1.096 22 S CA -0.434 57.947 58.200 0.300 0.000 1.063 22 S CB 1.574 64.878 63.200 0.173 0.000 1.042 22 S HN 0.771 nan 8.310 nan 0.000 0.494 23 c N 5.318 124.209 118.600 0.485 0.000 2.446 23 c HA 0.691 5.261 4.570 -0.000 0.000 0.329 23 c C -1.241 173.019 174.090 0.282 0.000 1.166 23 c CA -0.570 55.949 56.329 0.317 0.000 1.341 23 c CB 0.103 42.656 42.510 0.072 0.000 1.970 23 c HN 0.986 nan 8.230 nan 0.000 0.452 24 K N 3.878 124.390 120.400 0.186 0.000 2.376 24 K HA 0.535 4.855 4.320 -0.000 0.000 0.257 24 K C -0.600 176.073 176.600 0.123 0.000 0.939 24 K CA -0.087 56.294 56.287 0.157 0.000 0.809 24 K CB 2.090 34.651 32.500 0.102 0.000 1.121 24 K HN 0.672 nan 8.250 nan 0.000 0.425 25 S N 0.649 116.435 115.700 0.144 0.000 2.578 25 S HA 0.113 4.583 4.470 -0.000 0.000 0.283 25 S C 1.162 175.792 174.600 0.051 0.000 1.195 25 S CA -0.536 57.719 58.200 0.092 0.000 1.050 25 S CB 1.179 64.454 63.200 0.126 0.000 1.012 25 S HN 0.656 nan 8.310 nan 0.000 0.511 26 S N 2.787 118.494 115.700 0.012 0.000 2.515 26 S HA 0.077 4.547 4.470 -0.000 0.000 0.231 26 S C 1.033 175.610 174.600 -0.038 0.000 0.987 26 S CA 0.811 59.002 58.200 -0.014 0.000 0.936 26 S CB -0.092 63.090 63.200 -0.029 0.000 0.766 26 S HN 0.545 nan 8.310 nan 0.000 0.528 27 S N 0.465 116.119 115.700 -0.077 0.000 2.733 27 S HA 0.304 4.774 4.470 -0.000 0.000 0.270 27 S C 0.506 175.078 174.600 -0.047 0.000 1.062 27 S CA -0.520 57.653 58.200 -0.045 0.000 1.256 27 S CB 0.034 63.221 63.200 -0.022 0.000 1.187 27 S HN 0.616 nan 8.310 nan 0.000 0.666 28 N N 1.070 119.727 118.700 -0.071 0.000 2.214 28 N HA 0.300 5.040 4.740 -0.000 0.000 0.214 28 N C 0.911 176.374 175.510 -0.079 0.000 1.132 28 N CA 0.353 53.367 53.050 -0.060 0.000 0.856 28 N CB 0.936 39.396 38.487 -0.044 0.000 1.020 28 N HN 0.381 nan 8.380 nan 0.000 0.509 29 G N 1.318 110.061 108.800 -0.096 0.000 2.159 29 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.256 29 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.256 29 G C -0.054 174.763 174.900 -0.137 0.000 0.977 29 G CA 0.057 45.102 45.100 -0.092 0.000 0.652 29 G HN 0.247 nan 8.290 nan 0.000 0.531 30 K N 0.423 120.682 120.400 -0.236 0.000 2.118 30 K HA 0.575 4.895 4.320 -0.000 0.000 0.267 30 K C -0.390 175.956 176.600 -0.423 0.000 0.991 30 K CA -0.176 55.901 56.287 -0.349 0.000 0.916 30 K CB 1.211 33.384 32.500 -0.546 0.000 1.041 30 K HN 0.057 nan 8.250 nan 0.000 0.455 31 T N 2.711 117.079 114.554 -0.309 0.000 2.809 31 T HA 0.297 4.646 4.350 -0.000 0.000 0.296 31 T C -0.782 173.809 174.700 -0.181 0.000 1.015 31 T CA -0.569 61.399 62.100 -0.219 0.000 0.954 31 T CB 0.003 68.861 68.868 -0.017 0.000 0.950 31 T HN 0.227 nan 8.240 nan 0.000 0.450 32 F N 4.383 124.262 119.950 -0.118 0.000 2.605 32 F HA 0.346 4.873 4.527 -0.000 0.000 0.352 32 F C 0.206 175.855 175.800 -0.253 0.000 1.236 32 F CA -1.205 56.718 58.000 -0.129 0.000 1.267 32 F CB 0.018 38.908 39.000 -0.183 0.000 1.632 32 F HN 0.232 nan 8.300 nan 0.000 0.639 33 L N 3.716 124.893 121.223 -0.077 0.000 2.343 33 L HA 0.538 4.878 4.340 -0.000 0.000 0.278 33 L C -1.291 175.533 176.870 -0.077 0.000 0.996 33 L CA -0.236 54.419 54.840 -0.309 0.000 0.831 33 L CB 1.157 42.715 42.059 -0.836 0.000 1.232 33 L HN 0.271 nan 8.230 nan 0.000 0.413 34 N N 3.956 122.681 118.700 0.043 0.000 2.335 34 N HA 0.528 5.268 4.740 -0.000 0.000 0.304 34 N C -1.550 173.941 175.510 -0.032 0.000 1.135 34 N CA -0.147 52.993 53.050 0.151 0.000 0.817 34 N CB 1.449 40.095 38.487 0.265 0.000 1.294 34 N HN 0.445 nan 8.380 nan 0.000 0.497 35 W N 0.918 122.324 121.300 0.178 0.000 2.573 35 W HA 0.635 5.294 4.660 -0.000 0.000 0.326 35 W C -0.748 175.861 176.519 0.150 0.000 1.049 35 W CA -0.547 56.914 57.345 0.193 0.000 1.220 35 W CB 0.989 30.560 29.460 0.185 0.000 1.373 35 W HN 0.143 nan 8.180 nan 0.000 0.507 36 L N 3.593 125.079 121.223 0.438 0.000 2.371 36 L HA 0.625 4.965 4.340 -0.000 0.000 0.262 36 L C -1.032 175.950 176.870 0.186 0.000 1.006 36 L CA -1.098 53.891 54.840 0.247 0.000 0.818 36 L CB 1.446 43.635 42.059 0.217 0.000 1.354 36 L HN 0.222 nan 8.230 nan 0.000 0.415 37 L N 1.650 122.850 121.223 -0.038 0.000 2.362 37 L HA 0.569 4.909 4.340 -0.000 0.000 0.275 37 L C -0.746 176.039 176.870 -0.142 0.000 0.998 37 L CA -0.069 54.587 54.840 -0.307 0.000 0.820 37 L CB 1.700 43.460 42.059 -0.498 0.000 1.270 37 L HN 0.720 nan 8.230 nan 0.000 0.415 38 Q N 5.009 124.744 119.800 -0.108 0.000 2.394 38 Q HA 0.437 4.777 4.340 -0.000 0.000 0.259 38 Q C -0.759 175.196 176.000 -0.076 0.000 1.021 38 Q CA -0.594 55.195 55.803 -0.024 0.000 0.805 38 Q CB 0.824 29.642 28.738 0.132 0.000 1.226 38 Q HN 0.651 nan 8.270 nan 0.000 0.476 39 R N 3.428 123.884 120.500 -0.074 0.000 2.615 39 R HA 0.288 4.628 4.340 -0.000 0.000 0.270 39 R C -2.299 173.983 176.300 -0.030 0.000 1.081 39 R CA -1.716 54.350 56.100 -0.056 0.000 1.154 39 R CB 0.132 30.404 30.300 -0.046 0.000 1.063 39 R HN 0.492 nan 8.270 nan 0.000 0.519 40 P HA -0.050 nan 4.420 nan 0.000 0.261 40 P C 0.408 177.699 177.300 -0.016 0.000 1.183 40 P CA 0.980 64.073 63.100 -0.012 0.000 0.761 40 P CB 0.390 32.081 31.700 -0.015 0.000 0.785 41 G N 1.717 110.511 108.800 -0.011 0.000 2.155 41 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 41 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 41 G C 0.053 174.940 174.900 -0.022 0.000 0.983 41 G CA -0.101 44.990 45.100 -0.014 0.000 0.676 41 G HN 0.578 nan 8.290 nan 0.000 0.528 42 Q N -0.319 119.466 119.800 -0.024 0.000 2.378 42 Q HA 0.651 4.991 4.340 -0.000 0.000 0.276 42 Q C 0.569 176.546 176.000 -0.038 0.000 1.083 42 Q CA -0.179 55.604 55.803 -0.033 0.000 0.856 42 Q CB 1.708 30.424 28.738 -0.036 0.000 1.383 42 Q HN 0.563 nan 8.270 nan 0.000 0.458 43 S N 0.504 116.175 115.700 -0.049 0.000 2.600 43 S HA 0.367 4.836 4.470 -0.000 0.000 0.265 43 S C -2.396 172.166 174.600 -0.064 0.000 1.325 43 S CA -1.057 57.104 58.200 -0.066 0.000 1.002 43 S CB 0.284 63.439 63.200 -0.075 0.000 0.921 43 S HN 0.231 nan 8.310 nan 0.000 0.554 44 P HA 0.225 nan 4.420 nan 0.000 0.267 44 P C -0.679 176.580 177.300 -0.069 0.000 1.200 44 P CA -0.023 63.041 63.100 -0.060 0.000 0.772 44 P CB 0.291 31.924 31.700 -0.112 0.000 0.855 45 K N 1.744 122.109 120.400 -0.058 0.000 2.426 45 K HA 0.325 4.645 4.320 -0.000 0.000 0.251 45 K C 0.065 176.626 176.600 -0.066 0.000 0.941 45 K CA -1.017 55.227 56.287 -0.073 0.000 0.808 45 K CB 2.518 34.972 32.500 -0.077 0.000 1.265 45 K HN 0.491 nan 8.250 nan 0.000 0.432 46 R N 2.151 122.604 120.500 -0.079 0.000 2.679 46 R HA 0.142 4.482 4.340 -0.000 0.000 0.268 46 R C 0.000 176.266 176.300 -0.057 0.000 1.044 46 R CA 0.036 56.097 56.100 -0.064 0.000 1.105 46 R CB 0.320 30.557 30.300 -0.105 0.000 0.989 46 R HN 0.609 nan 8.270 nan 0.000 0.447 47 L N 0.758 121.985 121.223 0.006 0.000 2.692 47 L HA 0.389 4.729 4.340 -0.000 0.000 0.175 47 L C 0.104 177.049 176.870 0.125 0.000 1.112 47 L CA -0.308 54.512 54.840 -0.034 0.000 0.908 47 L CB 0.369 42.369 42.059 -0.099 0.000 1.672 47 L HN 0.537 nan 8.230 nan 0.000 0.500 48 I N 0.038 120.768 120.570 0.266 0.000 2.689 48 I HA 0.390 4.560 4.170 -0.000 0.000 0.299 48 I C -1.086 175.289 176.117 0.431 0.000 1.059 48 I CA -0.612 60.907 61.300 0.365 0.000 1.055 48 I CB 1.821 40.092 38.000 0.452 0.000 1.243 48 I HN 0.077 nan 8.210 nan 0.000 0.425 49 Y N 2.633 123.027 120.300 0.156 0.000 2.677 49 Y HA 0.674 5.224 4.550 -0.000 0.000 0.334 49 Y C 0.266 176.250 175.900 0.140 0.000 1.154 49 Y CA -2.147 56.038 58.100 0.140 0.000 1.070 49 Y CB 0.732 39.256 38.460 0.107 0.000 1.294 49 Y HN 0.420 nan 8.280 nan 0.000 0.475 50 L N 1.539 122.802 121.223 0.066 0.000 3.976 50 L HA -0.318 4.021 4.340 -0.000 0.000 0.418 50 L C 1.263 178.115 176.870 -0.030 0.000 1.177 50 L CA 1.273 56.077 54.840 -0.060 0.000 0.968 50 L CB -1.697 40.195 42.059 -0.279 0.000 1.933 50 L HN 1.563 nan 8.230 nan 0.000 0.976 51 G N -1.101 107.718 108.800 0.031 0.000 2.708 51 G HA2 -0.443 3.516 3.960 -0.000 0.000 0.229 51 G HA3 -0.443 3.516 3.960 -0.000 0.000 0.229 51 G C 0.620 175.643 174.900 0.206 0.000 1.236 51 G CA 1.070 46.228 45.100 0.097 0.000 0.749 51 G HN 0.832 nan 8.290 nan 0.000 0.515 52 T N -2.383 112.238 114.554 0.112 0.000 3.144 52 T HA 0.547 4.897 4.350 -0.000 0.000 0.290 52 T C 0.271 175.006 174.700 0.059 0.000 0.966 52 T CA 0.841 63.010 62.100 0.116 0.000 0.907 52 T CB 0.852 69.774 68.868 0.090 0.000 1.152 52 T HN 0.580 nan 8.240 nan 0.000 0.532 53 K N 1.429 121.821 120.400 -0.013 0.000 2.159 53 K HA 0.573 4.893 4.320 -0.000 0.000 0.266 53 K C -0.860 175.806 176.600 0.109 0.000 0.975 53 K CA -1.064 55.184 56.287 -0.063 0.000 0.865 53 K CB 1.129 33.387 32.500 -0.404 0.000 1.087 53 K HN 0.059 nan 8.250 nan 0.000 0.446 54 L N 4.075 125.393 121.223 0.159 0.000 2.462 54 L HA 0.070 4.409 4.340 -0.000 0.000 0.272 54 L C 0.168 177.241 176.870 0.338 0.000 1.166 54 L CA 0.667 55.642 54.840 0.224 0.000 0.880 54 L CB 0.407 42.567 42.059 0.169 0.000 1.142 54 L HN 0.685 nan 8.230 nan 0.000 0.473 55 D N 1.725 122.311 120.400 0.309 0.000 2.398 55 D HA 0.028 4.668 4.640 -0.000 0.000 0.247 55 D C -0.423 175.915 176.300 0.064 0.000 1.227 55 D CA -0.148 53.955 54.000 0.172 0.000 0.980 55 D CB 1.359 42.164 40.800 0.008 0.000 1.106 55 D HN 0.522 nan 8.370 nan 0.000 0.493 56 S N -0.800 114.871 115.700 -0.049 0.000 2.515 56 S HA 0.358 4.828 4.470 -0.000 0.000 0.285 56 S C 1.063 175.659 174.600 -0.006 0.000 1.265 56 S CA 0.732 58.919 58.200 -0.021 0.000 1.079 56 S CB -0.287 62.872 63.200 -0.069 0.000 0.877 56 S HN 0.634 nan 8.310 nan 0.000 0.493 57 G N 3.166 111.980 108.800 0.023 0.000 2.179 57 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.260 57 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.260 57 G C 0.140 175.066 174.900 0.044 0.000 0.977 57 G CA 0.133 45.248 45.100 0.025 0.000 0.641 57 G HN 0.967 nan 8.290 nan 0.000 0.533 58 V N 2.160 122.109 119.914 0.058 0.000 2.614 58 V HA 0.381 4.500 4.120 -0.000 0.000 0.291 58 V C -1.127 175.065 176.094 0.163 0.000 1.049 58 V CA -1.158 61.194 62.300 0.086 0.000 1.038 58 V CB 1.115 32.975 31.823 0.061 0.000 0.980 58 V HN 0.156 nan 8.190 nan 0.000 0.481 59 P HA 0.044 nan 4.420 nan 0.000 0.266 59 P C 0.090 177.538 177.300 0.246 0.000 1.195 59 P CA -0.081 63.157 63.100 0.230 0.000 0.768 59 P CB 0.345 32.206 31.700 0.268 0.000 0.838 60 D N 2.049 122.525 120.400 0.128 0.000 2.338 60 D HA -0.081 4.558 4.640 -0.000 0.000 0.239 60 D C 1.024 177.348 176.300 0.040 0.000 1.095 60 D CA 0.476 54.539 54.000 0.104 0.000 0.888 60 D CB -0.398 40.440 40.800 0.063 0.000 0.899 60 D HN 0.275 nan 8.370 nan 0.000 0.525 61 R N -0.712 119.762 120.500 -0.042 0.000 2.280 61 R HA 0.085 4.425 4.340 -0.000 0.000 0.207 61 R C -0.082 176.010 176.300 -0.347 0.000 1.043 61 R CA 0.325 56.278 56.100 -0.244 0.000 1.006 61 R CB -0.094 29.957 30.300 -0.415 0.000 0.885 61 R HN 0.183 nan 8.270 nan 0.000 0.467 62 F N -0.020 119.931 119.950 0.001 0.000 2.408 62 F HA 0.263 4.790 4.527 -0.000 0.000 0.344 62 F C 0.369 176.160 175.800 -0.014 0.000 1.112 62 F CA -0.298 57.691 58.000 -0.017 0.000 1.096 62 F CB 1.823 40.837 39.000 0.025 0.000 1.129 62 F HN -0.309 nan 8.300 nan 0.000 0.486 63 T N 1.916 116.534 114.554 0.106 0.000 2.879 63 T HA 0.577 4.926 4.350 -0.000 0.000 0.290 63 T C -0.078 174.636 174.700 0.023 0.000 0.993 63 T CA -0.909 61.228 62.100 0.061 0.000 0.975 63 T CB 1.548 70.426 68.868 0.018 0.000 0.981 63 T HN 0.833 nan 8.240 nan 0.000 0.439 64 G N 1.788 110.642 108.800 0.089 0.000 2.343 64 G HA2 0.623 4.583 3.960 -0.000 0.000 0.319 64 G HA3 0.623 4.583 3.960 -0.000 0.000 0.319 64 G C -0.355 174.654 174.900 0.183 0.000 1.126 64 G CA -0.558 44.632 45.100 0.150 0.000 0.889 64 G HN 0.840 nan 8.290 nan 0.000 0.457 65 S N 0.452 116.286 115.700 0.223 0.000 2.661 65 S HA 0.972 5.442 4.470 -0.000 0.000 0.285 65 S C 0.093 174.849 174.600 0.261 0.000 1.138 65 S CA -0.054 58.258 58.200 0.188 0.000 0.855 65 S CB 1.904 65.159 63.200 0.092 0.000 1.136 65 S HN 2.475 nan 8.310 nan 0.000 0.484 66 G N 0.078 108.954 108.800 0.126 0.000 2.434 66 G HA2 0.441 4.401 3.960 -0.000 0.000 0.671 66 G HA3 0.441 4.401 3.960 -0.000 0.000 0.671 66 G C -0.512 174.320 174.900 -0.114 0.000 1.280 66 G CA 0.130 45.186 45.100 -0.073 0.000 0.975 66 G HN 2.447 nan 8.290 nan 0.000 0.510 67 S N -1.795 113.618 115.700 -0.478 0.000 2.595 67 S HA 0.912 5.381 4.470 -0.000 0.000 0.270 67 S C 1.121 175.445 174.600 -0.459 0.000 1.145 67 S CA 0.751 58.774 58.200 -0.294 0.000 0.825 67 S CB 1.167 64.317 63.200 -0.084 0.000 1.107 67 S HN 3.187 nan 8.310 nan 0.000 0.461 68 G N 1.533 110.254 108.800 -0.130 0.000 2.950 68 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.299 68 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.299 68 G C 0.888 175.780 174.900 -0.013 0.000 1.310 68 G CA 1.511 46.574 45.100 -0.061 0.000 0.994 68 G HN 2.303 nan 8.290 nan 0.000 0.575 69 T N -2.216 112.265 114.554 -0.121 0.000 3.003 69 T HA 0.477 4.827 4.350 -0.000 0.000 0.261 69 T C -0.112 174.525 174.700 -0.104 0.000 1.003 69 T CA 1.086 63.196 62.100 0.016 0.000 0.917 69 T CB 0.738 69.621 68.868 0.024 0.000 1.084 69 T HN 0.418 nan 8.240 nan 0.000 0.522 70 D N 0.995 121.096 120.400 -0.499 0.000 2.481 70 D HA 0.621 5.261 4.640 -0.000 0.000 0.246 70 D C -1.270 174.674 176.300 -0.593 0.000 1.109 70 D CA -0.381 53.422 54.000 -0.329 0.000 0.845 70 D CB 1.087 41.787 40.800 -0.167 0.000 1.160 70 D HN 0.218 nan 8.370 nan 0.000 0.534 71 F N 0.251 120.298 119.950 0.161 0.000 2.577 71 F HA 0.630 5.157 4.527 -0.000 0.000 0.318 71 F C 0.511 176.536 175.800 0.374 0.000 1.065 71 F CA -0.629 57.530 58.000 0.265 0.000 0.929 71 F CB 2.373 41.548 39.000 0.291 0.000 1.237 71 F HN -0.090 nan 8.300 nan 0.000 0.468 72 T N 2.719 117.585 114.554 0.520 0.000 2.916 72 T HA 0.510 4.860 4.350 -0.000 0.000 0.298 72 T C -1.716 172.969 174.700 -0.024 0.000 1.031 72 T CA -0.468 61.780 62.100 0.247 0.000 0.993 72 T CB 1.803 70.731 68.868 0.101 0.000 1.045 72 T HN 0.442 nan 8.240 nan 0.000 0.454 73 L N 3.390 124.295 121.223 -0.530 0.000 2.296 73 L HA 0.647 4.987 4.340 -0.000 0.000 0.286 73 L C -0.657 175.967 176.870 -0.409 0.000 1.023 73 L CA -0.145 54.218 54.840 -0.795 0.000 0.812 73 L CB 0.706 41.796 42.059 -1.616 0.000 1.223 73 L HN 0.473 nan 8.230 nan 0.000 0.421 74 K N 5.914 126.167 120.400 -0.244 0.000 2.259 74 K HA 0.609 4.929 4.320 -0.000 0.000 0.252 74 K C -1.251 175.245 176.600 -0.175 0.000 0.936 74 K CA -0.602 55.576 56.287 -0.181 0.000 0.810 74 K CB 2.154 34.584 32.500 -0.115 0.000 1.143 74 K HN 0.542 nan 8.250 nan 0.000 0.427 75 I N 2.298 122.736 120.570 -0.220 0.000 2.355 75 I HA 0.038 4.208 4.170 -0.000 0.000 0.288 75 I C 1.352 177.325 176.117 -0.240 0.000 0.999 75 I CA -0.312 60.797 61.300 -0.318 0.000 1.163 75 I CB 1.789 39.582 38.000 -0.345 0.000 1.316 75 I HN 0.749 nan 8.210 nan 0.000 0.454 76 S N 6.048 121.606 115.700 -0.236 0.000 2.383 76 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 76 S C 0.836 175.356 174.600 -0.134 0.000 1.026 76 S CA 0.443 58.552 58.200 -0.152 0.000 0.981 76 S CB -0.058 63.066 63.200 -0.126 0.000 0.818 76 S HN 0.779 nan 8.310 nan 0.000 0.472 77 R N 0.315 120.719 120.500 -0.159 0.000 2.518 77 R HA 0.650 4.990 4.340 -0.000 0.000 0.296 77 R C -1.684 174.533 176.300 -0.138 0.000 1.080 77 R CA -0.771 55.255 56.100 -0.122 0.000 0.922 77 R CB 1.236 31.480 30.300 -0.094 0.000 1.184 77 R HN 0.027 nan 8.270 nan 0.000 0.445 78 V N 3.099 122.947 119.914 -0.110 0.000 2.655 78 V HA 0.066 4.186 4.120 -0.000 0.000 0.300 78 V C 0.441 176.500 176.094 -0.058 0.000 1.044 78 V CA 0.342 62.590 62.300 -0.087 0.000 1.095 78 V CB 0.988 32.779 31.823 -0.054 0.000 0.952 78 V HN 0.764 nan 8.190 nan 0.000 0.485 79 E N 2.379 122.557 120.200 -0.037 0.000 2.221 79 E HA 0.568 4.918 4.350 -0.000 0.000 0.268 79 E C 0.790 177.394 176.600 0.007 0.000 0.933 79 E CA -0.305 56.086 56.400 -0.016 0.000 0.809 79 E CB 1.815 31.509 29.700 -0.009 0.000 1.190 79 E HN 0.667 nan 8.360 nan 0.000 0.406 80 A N 1.966 124.783 122.820 -0.005 0.000 1.972 80 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 80 A C 1.579 179.171 177.584 0.013 0.000 1.169 80 A CA 1.488 53.520 52.037 -0.007 0.000 0.635 80 A CB -0.335 18.646 19.000 -0.032 0.000 0.810 80 A HN 0.694 nan 8.150 nan 0.000 0.446 81 E N -0.173 120.042 120.200 0.026 0.000 2.516 81 E HA -0.096 4.253 4.350 -0.000 0.000 0.199 81 E C 0.422 177.075 176.600 0.088 0.000 1.069 81 E CA 0.383 56.806 56.400 0.039 0.000 0.876 81 E CB -0.027 29.695 29.700 0.037 0.000 0.843 81 E HN 0.514 nan 8.360 nan 0.000 0.530 82 D N 0.596 121.073 120.400 0.128 0.000 2.347 82 D HA -0.030 4.609 4.640 -0.000 0.000 0.215 82 D C 0.713 177.153 176.300 0.234 0.000 0.976 82 D CA 0.255 54.403 54.000 0.246 0.000 0.884 82 D CB -0.130 40.826 40.800 0.259 0.000 0.915 82 D HN 0.172 nan 8.370 nan 0.000 0.526 83 L N -1.068 120.231 121.223 0.127 0.000 2.467 83 L HA 0.542 4.882 4.340 -0.000 0.000 0.270 83 L C 0.781 177.688 176.870 0.062 0.000 1.205 83 L CA 0.247 55.157 54.840 0.117 0.000 0.828 83 L CB 0.562 42.655 42.059 0.056 0.000 1.101 83 L HN 0.073 nan 8.230 nan 0.000 0.479 84 G N 0.832 109.668 108.800 0.060 0.000 2.302 84 G HA2 0.259 4.219 3.960 -0.000 0.000 0.264 84 G HA3 0.259 4.219 3.960 -0.000 0.000 0.264 84 G C -1.598 173.275 174.900 -0.047 0.000 1.335 84 G CA -0.445 44.636 45.100 -0.031 0.000 0.982 84 G HN 0.777 nan 8.290 nan 0.000 0.473 85 V N 0.929 120.747 119.914 -0.161 0.000 2.384 85 V HA 0.567 4.687 4.120 -0.000 0.000 0.287 85 V C -0.885 174.980 176.094 -0.380 0.000 1.020 85 V CA -0.617 61.556 62.300 -0.211 0.000 0.850 85 V CB 0.997 32.661 31.823 -0.264 0.000 0.987 85 V HN 0.567 nan 8.190 nan 0.000 0.436 86 Y N 4.415 124.631 120.300 -0.140 0.000 2.313 86 Y HA 0.576 5.126 4.550 -0.000 0.000 0.332 86 Y C -0.224 175.649 175.900 -0.044 0.000 1.071 86 Y CA -0.209 57.910 58.100 0.033 0.000 1.169 86 Y CB 0.934 39.487 38.460 0.155 0.000 1.192 86 Y HN 0.529 nan 8.280 nan 0.000 0.487 87 Y N 1.474 122.013 120.300 0.398 0.000 2.468 87 Y HA 0.556 5.105 4.550 -0.000 0.000 0.342 87 Y C 0.130 176.185 175.900 0.259 0.000 1.021 87 Y CA -1.434 56.865 58.100 0.331 0.000 1.079 87 Y CB 1.290 39.915 38.460 0.275 0.000 1.226 87 Y HN 0.696 nan 8.280 nan 0.000 0.460 88 c N -0.343 118.336 118.600 0.133 0.000 2.358 88 c HA 0.798 5.368 4.570 -0.000 0.000 0.354 88 c C -0.943 173.161 174.090 0.024 0.000 1.183 88 c CA -1.093 55.032 56.329 -0.340 0.000 2.150 88 c CB 0.637 42.596 42.510 -0.918 0.000 2.361 88 c HN 0.984 nan 8.230 nan 0.000 0.535 89 W N 2.601 123.695 121.300 -0.343 0.000 3.129 89 W HA 0.587 5.247 4.660 -0.000 0.000 0.333 89 W C -1.368 174.927 176.519 -0.372 0.000 1.141 89 W CA -0.374 56.714 57.345 -0.428 0.000 1.224 89 W CB 1.500 30.623 29.460 -0.561 0.000 1.393 89 W HN 0.947 nan 8.180 nan 0.000 0.499 90 Q N 3.415 122.512 119.800 -1.172 0.000 2.337 90 Q HA 0.750 5.090 4.340 -0.000 0.000 0.266 90 Q C -0.137 174.850 176.000 -1.689 0.000 1.023 90 Q CA -0.539 54.615 55.803 -1.083 0.000 0.829 90 Q CB 2.119 30.556 28.738 -0.502 0.000 1.306 90 Q HN 0.671 nan 8.270 nan 0.000 0.449 91 G N 0.955 108.957 108.800 -1.331 0.000 3.519 91 G HA2 0.101 4.060 3.960 -0.000 0.000 0.269 91 G HA3 0.101 4.060 3.960 -0.000 0.000 0.269 91 G C 0.267 175.000 174.900 -0.279 0.000 1.028 91 G CA 0.076 44.511 45.100 -1.110 0.000 0.809 91 G HN 0.646 nan 8.290 nan 0.000 0.521 92 T N 0.248 114.764 114.554 -0.064 0.000 2.937 92 T HA 0.094 4.444 4.350 -0.000 0.000 0.260 92 T C 0.436 175.048 174.700 -0.147 0.000 1.051 92 T CA 0.584 62.668 62.100 -0.027 0.000 1.141 92 T CB -0.008 68.724 68.868 -0.225 0.000 0.879 92 T HN 0.261 nan 8.240 nan 0.000 0.459 93 H N 0.100 119.262 119.070 0.155 0.000 2.539 93 H HA 0.315 4.871 4.556 -0.000 0.000 0.332 93 H C -0.913 174.444 175.328 0.047 0.000 1.031 93 H CA -1.289 54.828 56.048 0.114 0.000 1.206 93 H CB 0.859 30.634 29.762 0.021 0.000 1.446 93 H HN 0.182 nan 8.280 nan 0.000 0.496 94 F N 6.247 126.152 119.950 -0.075 0.000 2.518 94 F HA 0.205 4.732 4.527 -0.000 0.000 0.359 94 F C -1.784 173.867 175.800 -0.249 0.000 1.118 94 F CA -1.248 56.480 58.000 -0.453 0.000 1.287 94 F CB 0.645 39.456 39.000 -0.315 0.000 1.132 94 F HN 0.339 nan 8.300 nan 0.000 0.587 95 P HA 0.091 nan 4.420 nan 0.000 0.274 95 P C -1.535 175.328 177.300 -0.729 0.000 1.231 95 P CA -0.097 62.208 63.100 -1.324 0.000 0.790 95 P CB 0.385 31.444 31.700 -1.069 0.000 0.951 96 Y N 0.346 120.523 120.300 -0.205 0.000 2.411 96 Y HA 0.376 4.925 4.550 -0.000 0.000 0.333 96 Y C 1.535 177.288 175.900 -0.244 0.000 1.186 96 Y CA 0.049 57.994 58.100 -0.260 0.000 1.381 96 Y CB -0.002 38.383 38.460 -0.124 0.000 1.273 96 Y HN 0.353 nan 8.280 nan 0.000 0.546 97 T N -0.438 113.944 114.554 -0.287 0.000 2.903 97 T HA 0.744 5.094 4.350 -0.000 0.000 0.299 97 T C -1.100 173.446 174.700 -0.257 0.000 1.093 97 T CA -0.989 61.019 62.100 -0.153 0.000 1.002 97 T CB 1.237 70.048 68.868 -0.096 0.000 1.127 97 T HN 0.241 nan 8.240 nan 0.000 0.488 98 F N 0.536 120.534 119.950 0.080 0.000 2.458 98 F HA 0.688 5.214 4.527 -0.000 0.000 0.330 98 F C 1.330 177.188 175.800 0.096 0.000 1.082 98 F CA -0.436 57.640 58.000 0.126 0.000 0.995 98 F CB 1.527 40.589 39.000 0.103 0.000 1.170 98 F HN 1.020 nan 8.300 nan 0.000 0.478 99 G N 0.251 109.241 108.800 0.316 0.000 2.651 99 G HA2 0.359 4.319 3.960 -0.000 0.000 0.260 99 G HA3 0.359 4.319 3.960 -0.000 0.000 0.260 99 G C 0.950 176.063 174.900 0.354 0.000 1.216 99 G CA -0.235 45.017 45.100 0.254 0.000 0.913 99 G HN 0.935 nan 8.290 nan 0.000 0.535 100 G N -1.452 107.498 108.800 0.250 0.000 2.920 100 G HA2 0.493 4.452 3.960 -0.000 0.000 0.208 100 G HA3 0.493 4.452 3.960 -0.000 0.000 0.208 100 G C 0.939 175.956 174.900 0.195 0.000 1.159 100 G CA 0.883 46.118 45.100 0.226 0.000 0.784 100 G HN 1.947 nan 8.290 nan 0.000 0.535 101 G N -1.418 107.462 108.800 0.133 0.000 2.785 101 G HA2 0.102 4.062 3.960 -0.000 0.000 0.686 101 G HA3 0.102 4.062 3.960 -0.000 0.000 0.686 101 G C -0.553 174.325 174.900 -0.037 0.000 1.155 101 G CA -0.371 44.605 45.100 -0.208 0.000 0.760 101 G HN 0.556 nan 8.290 nan 0.000 0.624 102 T N 2.067 116.618 114.554 -0.005 0.000 2.809 102 T HA 0.527 4.877 4.350 -0.000 0.000 0.284 102 T C 0.255 175.017 174.700 0.103 0.000 0.992 102 T CA -0.561 61.591 62.100 0.086 0.000 0.957 102 T CB 1.574 70.533 68.868 0.152 0.000 0.942 102 T HN 0.723 nan 8.240 nan 0.000 0.439 103 K N 3.543 123.993 120.400 0.083 0.000 2.248 103 K HA 0.456 4.776 4.320 -0.000 0.000 0.281 103 K C -0.601 176.086 176.600 0.144 0.000 1.054 103 K CA -0.795 55.554 56.287 0.104 0.000 0.903 103 K CB 0.444 32.990 32.500 0.077 0.000 1.077 103 K HN 0.347 nan 8.250 nan 0.000 0.474 104 L N 4.394 125.742 121.223 0.208 0.000 2.281 104 L HA 0.273 4.613 4.340 -0.000 0.000 0.285 104 L C -0.500 176.466 176.870 0.159 0.000 1.074 104 L CA 0.338 55.290 54.840 0.187 0.000 0.817 104 L CB 0.974 43.193 42.059 0.267 0.000 1.168 104 L HN 0.737 nan 8.230 nan 0.000 0.434 105 E N 5.121 125.408 120.200 0.145 0.000 2.191 105 E HA 0.342 4.692 4.350 -0.000 0.000 0.274 105 E C -1.094 175.589 176.600 0.138 0.000 0.948 105 E CA -0.944 55.559 56.400 0.171 0.000 0.802 105 E CB 1.205 31.046 29.700 0.234 0.000 1.137 105 E HN 0.534 nan 8.360 nan 0.000 0.397 106 I N 3.921 124.559 120.570 0.113 0.000 2.325 106 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 106 I C 0.426 176.569 176.117 0.043 0.000 1.019 106 I CA -0.249 61.079 61.300 0.047 0.000 1.302 106 I CB 0.661 38.652 38.000 -0.015 0.000 1.401 106 I HN 0.534 nan 8.210 nan 0.000 0.485 107 K N 7.606 128.022 120.400 0.026 0.000 2.276 107 K HA 0.429 4.749 4.320 -0.000 0.000 0.283 107 K C -0.067 176.391 176.600 -0.236 0.000 1.044 107 K CA -0.363 55.922 56.287 -0.004 0.000 0.944 107 K CB 0.998 33.544 32.500 0.077 0.000 1.012 107 K HN 0.751 nan 8.250 nan 0.000 0.472 108 R N 1.663 121.794 120.500 -0.614 0.000 2.846 108 R HA 0.632 4.972 4.340 -0.000 0.000 0.263 108 R C -1.252 174.838 176.300 -0.350 0.000 1.080 108 R CA -1.135 54.677 56.100 -0.479 0.000 0.961 108 R CB 0.669 30.661 30.300 -0.512 0.000 1.231 108 R HN 0.452 nan 8.270 nan 0.000 0.465 109 A N 1.054 123.782 122.820 -0.154 0.000 2.445 109 A HA 0.186 4.506 4.320 -0.000 0.000 0.242 109 A C -0.570 177.080 177.584 0.110 0.000 1.075 109 A CA -0.186 51.850 52.037 -0.002 0.000 0.777 109 A CB -0.163 18.841 19.000 0.006 0.000 1.013 109 A HN 0.664 nan 8.150 nan 0.000 0.493 110 D N 0.349 120.886 120.400 0.228 0.000 2.449 110 D HA 0.420 5.060 4.640 -0.000 0.000 0.236 110 D C 0.122 176.584 176.300 0.269 0.000 1.149 110 D CA 1.571 55.777 54.000 0.342 0.000 0.878 110 D CB 0.778 41.733 40.800 0.258 0.000 1.198 110 D HN 0.768 nan 8.370 nan 0.000 0.446 111 A N 0.925 123.950 122.820 0.342 0.000 2.408 111 A HA 0.661 4.981 4.320 -0.000 0.000 0.295 111 A C -0.385 177.313 177.584 0.190 0.000 1.040 111 A CA -0.671 51.502 52.037 0.226 0.000 0.707 111 A CB 1.345 20.456 19.000 0.185 0.000 1.235 111 A HN 0.553 nan 8.150 nan 0.000 0.418 112 A N 3.906 126.802 122.820 0.127 0.000 2.386 112 A HA 0.714 5.033 4.320 -0.000 0.000 0.248 112 A C -2.202 175.384 177.584 0.003 0.000 1.082 112 A CA -1.189 50.872 52.037 0.039 0.000 0.789 112 A CB -0.368 18.673 19.000 0.068 0.000 1.025 112 A HN 0.599 nan 8.150 nan 0.000 0.490 113 P HA 0.175 nan 4.420 nan 0.000 0.272 113 P C -0.442 176.890 177.300 0.054 0.000 1.223 113 P CA 0.048 63.174 63.100 0.044 0.000 0.784 113 P CB 0.456 32.089 31.700 -0.112 0.000 0.923 114 T N 1.804 116.418 114.554 0.099 0.000 2.728 114 T HA 0.292 4.642 4.350 -0.000 0.000 0.296 114 T C 0.115 174.877 174.700 0.103 0.000 0.940 114 T CA -0.212 61.939 62.100 0.084 0.000 1.013 114 T CB 0.112 69.031 68.868 0.085 0.000 0.912 114 T HN 0.082 nan 8.240 nan 0.000 0.484 115 V N 3.774 123.729 119.914 0.069 0.000 2.459 115 V HA 0.601 4.721 4.120 -0.000 0.000 0.295 115 V C -0.036 176.097 176.094 0.065 0.000 1.029 115 V CA -0.652 61.686 62.300 0.062 0.000 0.874 115 V CB 1.813 33.630 31.823 -0.011 0.000 0.985 115 V HN 0.931 nan 8.190 nan 0.000 0.438 116 S N 5.071 120.842 115.700 0.119 0.000 2.571 116 S HA 0.690 5.160 4.470 -0.000 0.000 0.284 116 S C -0.699 173.867 174.600 -0.057 0.000 1.128 116 S CA -0.409 57.814 58.200 0.040 0.000 0.970 116 S CB 1.990 65.325 63.200 0.225 0.000 1.039 116 S HN 0.690 nan 8.310 nan 0.000 0.485 117 I N 2.441 122.830 120.570 -0.301 0.000 2.603 117 I HA 0.708 4.877 4.170 -0.000 0.000 0.300 117 I C -1.919 173.879 176.117 -0.531 0.000 1.017 117 I CA -1.121 60.082 61.300 -0.162 0.000 1.098 117 I CB 1.107 39.157 38.000 0.084 0.000 1.279 117 I HN 0.584 nan 8.210 nan 0.000 0.437 118 F N 6.480 126.482 119.950 0.088 0.000 2.536 118 F HA 0.527 5.054 4.527 -0.000 0.000 0.322 118 F C -2.327 173.388 175.800 -0.142 0.000 1.144 118 F CA -2.067 55.900 58.000 -0.056 0.000 0.924 118 F CB 1.395 40.370 39.000 -0.042 0.000 1.181 118 F HN 0.246 nan 8.300 nan 0.000 0.438 119 P HA 0.208 nan 4.420 nan 0.000 0.273 119 P C -2.592 174.579 177.300 -0.216 0.000 1.250 119 P CA -1.259 61.563 63.100 -0.462 0.000 0.793 119 P CB -0.000 31.243 31.700 -0.762 0.000 1.011 120 P HA 0.020 nan 4.420 nan 0.000 0.266 120 P C -0.092 177.089 177.300 -0.199 0.000 1.195 120 P CA 0.233 63.139 63.100 -0.323 0.000 0.768 120 P CB 0.046 31.377 31.700 -0.615 0.000 0.838 121 S N 0.930 116.550 115.700 -0.133 0.000 2.585 121 S HA 0.061 4.531 4.470 -0.000 0.000 0.273 121 S C 1.536 176.094 174.600 -0.069 0.000 1.339 121 S CA 0.157 58.309 58.200 -0.080 0.000 1.028 121 S CB 0.385 63.549 63.200 -0.060 0.000 0.906 121 S HN 0.515 nan 8.310 nan 0.000 0.528 122 S N 1.377 117.054 115.700 -0.038 0.000 2.400 122 S HA -0.221 4.249 4.470 -0.000 0.000 0.232 122 S C 1.357 175.944 174.600 -0.023 0.000 1.025 122 S CA 1.371 59.559 58.200 -0.019 0.000 0.993 122 S CB -0.793 62.405 63.200 -0.004 0.000 0.808 122 S HN 0.810 nan 8.310 nan 0.000 0.478 123 E N 1.378 121.561 120.200 -0.028 0.000 2.031 123 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 123 E C 2.320 178.900 176.600 -0.034 0.000 0.994 123 E CA 1.490 57.874 56.400 -0.026 0.000 0.800 123 E CB -0.371 29.313 29.700 -0.026 0.000 0.752 123 E HN 0.747 nan 8.360 nan 0.000 0.447 124 Q N 0.278 120.047 119.800 -0.052 0.000 2.124 124 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 124 Q C 2.078 178.043 176.000 -0.058 0.000 0.977 124 Q CA 1.019 56.784 55.803 -0.063 0.000 0.850 124 Q CB -0.062 28.620 28.738 -0.092 0.000 0.901 124 Q HN 0.310 nan 8.270 nan 0.000 0.429 125 L N 0.459 121.647 121.223 -0.058 0.000 2.191 125 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 125 L C 2.565 179.432 176.870 -0.005 0.000 1.103 125 L CA 1.526 56.349 54.840 -0.029 0.000 0.769 125 L CB -0.618 41.437 42.059 -0.007 0.000 0.908 125 L HN 0.433 nan 8.230 nan 0.000 0.438 126 T N -4.266 110.283 114.554 -0.008 0.000 3.007 126 T HA -0.108 4.242 4.350 -0.000 0.000 0.270 126 T C 1.737 176.434 174.700 -0.004 0.000 1.107 126 T CA 1.000 63.099 62.100 -0.002 0.000 1.118 126 T CB -0.225 68.641 68.868 -0.003 0.000 0.889 126 T HN 0.385 nan 8.240 nan 0.000 0.506 127 S N -0.274 115.419 115.700 -0.012 0.000 2.556 127 S HA 0.499 4.969 4.470 -0.000 0.000 0.216 127 S C 1.875 176.469 174.600 -0.009 0.000 0.970 127 S CA 0.431 58.624 58.200 -0.012 0.000 0.912 127 S CB -0.474 62.714 63.200 -0.020 0.000 0.790 127 S HN 1.116 nan 8.310 nan 0.000 0.504 128 G N 0.006 108.805 108.800 -0.003 0.000 2.253 128 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.251 128 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.251 128 G C 0.434 175.332 174.900 -0.003 0.000 0.998 128 G CA -0.112 44.990 45.100 0.002 0.000 0.621 128 G HN 1.214 nan 8.290 nan 0.000 0.524 129 G N -0.718 108.069 108.800 -0.021 0.000 2.537 129 G HA2 0.873 4.833 3.960 -0.000 0.000 0.323 129 G HA3 0.873 4.833 3.960 -0.000 0.000 0.323 129 G C -0.490 174.365 174.900 -0.076 0.000 1.207 129 G CA 0.020 45.098 45.100 -0.037 0.000 0.976 129 G HN 1.673 nan 8.290 nan 0.000 0.487 130 A N 0.240 122.993 122.820 -0.112 0.000 2.442 130 A HA 0.703 5.023 4.320 -0.000 0.000 0.284 130 A C -0.461 176.976 177.584 -0.244 0.000 1.058 130 A CA -0.446 51.449 52.037 -0.237 0.000 0.738 130 A CB 1.334 20.157 19.000 -0.295 0.000 1.242 130 A HN 0.746 nan 8.150 nan 0.000 0.421 131 S N 1.014 116.566 115.700 -0.247 0.000 2.449 131 S HA 0.605 5.075 4.470 -0.000 0.000 0.310 131 S C -0.241 174.233 174.600 -0.211 0.000 1.096 131 S CA -0.505 57.572 58.200 -0.205 0.000 1.095 131 S CB 1.494 64.608 63.200 -0.143 0.000 1.007 131 S HN 0.690 nan 8.310 nan 0.000 0.474 132 V N 3.825 123.613 119.914 -0.210 0.000 2.398 132 V HA 0.524 4.644 4.120 -0.000 0.000 0.286 132 V C -0.238 175.867 176.094 0.018 0.000 1.026 132 V CA -0.653 61.605 62.300 -0.070 0.000 0.868 132 V CB 1.347 33.139 31.823 -0.052 0.000 0.982 132 V HN 0.652 nan 8.190 nan 0.000 0.443 133 V N 3.384 123.410 119.914 0.187 0.000 2.555 133 V HA 0.494 4.613 4.120 -0.000 0.000 0.302 133 V C -0.288 175.956 176.094 0.251 0.000 1.038 133 V CA -0.413 61.963 62.300 0.127 0.000 0.887 133 V CB 1.920 33.653 31.823 -0.150 0.000 0.991 133 V HN 0.982 nan 8.190 nan 0.000 0.434 134 c N 4.777 123.471 118.600 0.156 0.000 2.396 134 c HA 0.703 5.273 4.570 -0.000 0.000 0.321 134 c C -0.596 173.428 174.090 -0.109 0.000 1.233 134 c CA -0.757 55.582 56.329 0.017 0.000 1.440 134 c CB 0.743 43.169 42.510 -0.140 0.000 2.110 134 c HN 0.698 nan 8.230 nan 0.000 0.473 135 F N 4.046 124.146 119.950 0.250 0.000 2.420 135 F HA 0.637 5.164 4.527 -0.000 0.000 0.342 135 F C -0.060 175.825 175.800 0.143 0.000 1.113 135 F CA -0.932 57.188 58.000 0.199 0.000 1.059 135 F CB 0.961 40.092 39.000 0.219 0.000 1.128 135 F HN 0.171 nan 8.300 nan 0.000 0.475 136 L N 4.742 126.172 121.223 0.345 0.000 2.337 136 L HA 0.409 4.749 4.340 -0.000 0.000 0.269 136 L C -0.615 176.505 176.870 0.418 0.000 1.018 136 L CA -0.435 54.557 54.840 0.254 0.000 0.876 136 L CB 0.268 42.383 42.059 0.093 0.000 1.236 136 L HN 0.431 nan 8.230 nan 0.000 0.436 137 N N 2.005 120.896 118.700 0.317 0.000 2.417 137 N HA 0.376 5.116 4.740 -0.000 0.000 0.300 137 N C -0.268 175.361 175.510 0.199 0.000 1.102 137 N CA -0.793 52.400 53.050 0.238 0.000 0.886 137 N CB 1.247 39.809 38.487 0.125 0.000 1.203 137 N HN 0.381 nan 8.380 nan 0.000 0.496 138 N N -0.226 118.501 118.700 0.044 0.000 2.708 138 N HA -0.207 4.533 4.740 -0.000 0.000 0.255 138 N C -1.285 174.262 175.510 0.063 0.000 1.046 138 N CA 0.595 53.634 53.050 -0.018 0.000 0.715 138 N CB -1.541 36.953 38.487 0.013 0.000 0.895 138 N HN 0.474 nan 8.380 nan 0.000 0.545 139 F N -1.804 118.179 119.950 0.056 0.000 2.594 139 F HA 0.867 5.393 4.527 -0.000 0.000 0.335 139 F C -0.289 175.651 175.800 0.234 0.000 1.058 139 F CA -1.498 56.499 58.000 -0.004 0.000 0.981 139 F CB 1.249 40.065 39.000 -0.307 0.000 1.289 139 F HN 0.024 nan 8.300 nan 0.000 0.490 140 Y N 1.768 122.284 120.300 0.360 0.000 2.480 140 Y HA 0.508 5.058 4.550 -0.000 0.000 0.329 140 Y C -2.995 173.225 175.900 0.534 0.000 1.127 140 Y CA -2.224 56.125 58.100 0.415 0.000 1.037 140 Y CB 2.415 41.022 38.460 0.245 0.000 1.320 140 Y HN 0.531 nan 8.280 nan 0.000 0.446 141 P HA 0.151 nan 4.420 nan 0.000 0.289 141 P C -0.404 176.864 177.300 -0.053 0.000 1.299 141 P CA -0.119 62.557 63.100 -0.707 0.000 0.766 141 P CB 1.128 32.452 31.700 -0.626 0.000 1.226 142 K N -0.945 119.219 120.400 -0.392 0.000 2.217 142 K HA 0.001 4.320 4.320 -0.000 0.000 0.202 142 K C 0.056 176.664 176.600 0.014 0.000 1.051 142 K CA 0.787 56.813 56.287 -0.435 0.000 0.952 142 K CB -0.420 31.362 32.500 -1.197 0.000 0.736 142 K HN 0.212 nan 8.250 nan 0.000 0.453 143 D N 1.395 121.767 120.400 -0.046 0.000 2.389 143 D HA 0.241 4.881 4.640 -0.000 0.000 0.247 143 D C -0.365 175.947 176.300 0.020 0.000 1.128 143 D CA 0.281 54.266 54.000 -0.025 0.000 0.884 143 D CB 1.379 42.132 40.800 -0.078 0.000 1.194 143 D HN 0.261 nan 8.370 nan 0.000 0.441 144 I N 1.087 121.642 120.570 -0.024 0.000 2.984 144 I HA 0.206 4.376 4.170 -0.000 0.000 0.303 144 I C -1.584 174.481 176.117 -0.086 0.000 1.381 144 I CA -0.723 60.514 61.300 -0.105 0.000 0.988 144 I CB 2.074 39.826 38.000 -0.412 0.000 1.307 144 I HN 0.194 nan 8.210 nan 0.000 0.460 145 N N 3.984 122.627 118.700 -0.095 0.000 2.269 145 N HA 0.668 5.408 4.740 -0.000 0.000 0.304 145 N C -1.666 173.789 175.510 -0.092 0.000 1.072 145 N CA -0.565 52.445 53.050 -0.067 0.000 0.802 145 N CB 2.916 41.372 38.487 -0.052 0.000 1.348 145 N HN 0.250 nan 8.380 nan 0.000 0.484 146 V N 1.407 121.279 119.914 -0.069 0.000 2.604 146 V HA 0.526 4.646 4.120 -0.000 0.000 0.305 146 V C -1.113 174.928 176.094 -0.088 0.000 1.043 146 V CA -0.524 61.703 62.300 -0.121 0.000 0.888 146 V CB 1.491 33.236 31.823 -0.130 0.000 0.995 146 V HN 0.642 nan 8.190 nan 0.000 0.429 147 K N 5.568 125.870 120.400 -0.162 0.000 2.397 147 K HA 0.476 4.795 4.320 -0.000 0.000 0.253 147 K C -1.823 174.680 176.600 -0.162 0.000 0.932 147 K CA -0.624 55.618 56.287 -0.074 0.000 0.795 147 K CB 1.483 33.954 32.500 -0.049 0.000 1.159 147 K HN 0.697 nan 8.250 nan 0.000 0.424 148 W N 3.141 124.435 121.300 -0.009 0.000 2.512 148 W HA 0.436 5.095 4.660 -0.000 0.000 0.335 148 W C -0.238 176.262 176.519 -0.032 0.000 1.088 148 W CA -0.488 56.853 57.345 -0.006 0.000 1.236 148 W CB 1.452 30.920 29.460 0.014 0.000 1.307 148 W HN 0.296 nan 8.180 nan 0.000 0.567 149 K N 3.078 123.598 120.400 0.200 0.000 2.422 149 K HA 0.638 4.958 4.320 -0.000 0.000 0.251 149 K C -1.151 175.438 176.600 -0.018 0.000 0.933 149 K CA -0.935 55.386 56.287 0.057 0.000 0.798 149 K CB 2.396 34.885 32.500 -0.017 0.000 1.238 149 K HN 0.325 nan 8.250 nan 0.000 0.428 150 I N 2.312 122.791 120.570 -0.151 0.000 2.389 150 I HA 0.122 4.292 4.170 -0.000 0.000 0.288 150 I C -0.604 175.292 176.117 -0.368 0.000 0.999 150 I CA -0.475 60.590 61.300 -0.392 0.000 1.129 150 I CB 1.573 39.297 38.000 -0.459 0.000 1.288 150 I HN 0.660 nan 8.210 nan 0.000 0.444 151 D N 5.356 125.529 120.400 -0.378 0.000 2.751 151 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 151 D C 1.161 177.372 176.300 -0.148 0.000 1.149 151 D CA 1.708 55.578 54.000 -0.217 0.000 0.682 151 D CB -0.911 39.815 40.800 -0.123 0.000 1.068 151 D HN 1.152 nan 8.370 nan 0.000 0.429 152 G N -0.964 107.751 108.800 -0.140 0.000 2.179 152 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 152 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 152 G C 0.287 175.142 174.900 -0.075 0.000 0.977 152 G CA 0.973 46.019 45.100 -0.091 0.000 0.641 152 G HN 1.340 nan 8.290 nan 0.000 0.533 153 S N -0.256 115.389 115.700 -0.092 0.000 2.454 153 S HA 0.628 5.098 4.470 -0.000 0.000 0.306 153 S C -0.020 174.549 174.600 -0.052 0.000 1.100 153 S CA 0.206 58.365 58.200 -0.069 0.000 1.087 153 S CB 2.242 65.396 63.200 -0.077 0.000 1.019 153 S HN 0.638 nan 8.310 nan 0.000 0.480 154 E N 1.452 121.638 120.200 -0.024 0.000 2.442 154 E HA 0.086 4.436 4.350 -0.000 0.000 0.262 154 E C -0.282 176.323 176.600 0.009 0.000 1.004 154 E CA -0.208 56.197 56.400 0.008 0.000 0.928 154 E CB 0.455 30.162 29.700 0.011 0.000 0.937 154 E HN 0.600 nan 8.360 nan 0.000 0.446 155 R N 3.325 123.854 120.500 0.049 0.000 2.435 155 R HA 0.147 4.487 4.340 -0.000 0.000 0.308 155 R C -0.154 176.183 176.300 0.062 0.000 0.975 155 R CA -0.073 56.046 56.100 0.032 0.000 0.867 155 R CB 1.013 31.319 30.300 0.011 0.000 1.171 155 R HN 0.666 nan 8.270 nan 0.000 0.470 156 Q N 2.059 121.879 119.800 0.034 0.000 2.396 156 Q HA 0.108 4.447 4.340 -0.000 0.000 0.220 156 Q C -0.074 175.936 176.000 0.017 0.000 0.900 156 Q CA 0.142 55.971 55.803 0.044 0.000 0.925 156 Q CB 0.367 29.126 28.738 0.035 0.000 1.065 156 Q HN 0.751 nan 8.270 nan 0.000 0.535 157 N N -0.164 118.533 118.700 -0.004 0.000 2.492 157 N HA 0.048 4.788 4.740 -0.000 0.000 0.262 157 N C 0.543 176.024 175.510 -0.050 0.000 1.202 157 N CA 0.862 53.901 53.050 -0.019 0.000 0.926 157 N CB 0.719 39.197 38.487 -0.015 0.000 1.078 157 N HN 0.228 nan 8.380 nan 0.000 0.454 158 G N 0.990 109.758 108.800 -0.052 0.000 2.136 158 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 158 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 158 G C -0.237 174.588 174.900 -0.125 0.000 0.989 158 G CA 0.184 45.236 45.100 -0.081 0.000 0.682 158 G HN 0.584 nan 8.290 nan 0.000 0.522 159 V N 1.297 121.155 119.914 -0.094 0.000 2.407 159 V HA 0.706 4.826 4.120 -0.000 0.000 0.278 159 V C 0.555 176.648 176.094 -0.002 0.000 1.037 159 V CA -0.463 61.789 62.300 -0.080 0.000 0.900 159 V CB 1.638 33.468 31.823 0.010 0.000 0.983 159 V HN 0.306 nan 8.190 nan 0.000 0.459 160 L N 5.247 126.476 121.223 0.010 0.000 2.385 160 L HA 0.576 4.916 4.340 -0.000 0.000 0.273 160 L C -0.422 176.497 176.870 0.081 0.000 0.990 160 L CA -0.399 54.464 54.840 0.038 0.000 0.821 160 L CB 2.094 44.163 42.059 0.016 0.000 1.279 160 L HN 0.653 nan 8.230 nan 0.000 0.412 161 N N 1.063 119.818 118.700 0.093 0.000 2.335 161 N HA 0.689 5.429 4.740 -0.000 0.000 0.304 161 N C -1.078 174.495 175.510 0.105 0.000 1.135 161 N CA -0.493 52.628 53.050 0.118 0.000 0.817 161 N CB 2.434 40.994 38.487 0.122 0.000 1.294 161 N HN 0.476 nan 8.380 nan 0.000 0.497 165 D N 0.671 121.111 120.400 0.067 0.000 2.371 165 D HA 0.173 4.813 4.640 -0.000 0.000 0.242 165 D C 0.314 176.575 176.300 -0.065 0.000 1.218 165 D CA -0.246 53.793 54.000 0.066 0.000 0.945 165 D CB 0.631 41.449 40.800 0.029 0.000 1.137 165 D HN 0.676 nan 8.370 nan 0.000 0.464 166 Q N 0.638 120.334 119.800 -0.174 0.000 2.330 166 Q HA -0.029 4.311 4.340 -0.000 0.000 0.279 166 Q C -0.571 175.250 176.000 -0.300 0.000 1.024 166 Q CA -0.067 55.398 55.803 -0.564 0.000 0.900 166 Q CB 0.675 29.095 28.738 -0.529 0.000 1.221 166 Q HN 0.243 nan 8.270 nan 0.000 0.396 167 D N 1.337 121.551 120.400 -0.310 0.000 2.295 167 D HA 0.031 4.671 4.640 -0.000 0.000 0.248 167 D C 0.495 176.709 176.300 -0.144 0.000 1.154 167 D CA 0.028 53.919 54.000 -0.181 0.000 0.857 167 D CB 1.210 41.913 40.800 -0.162 0.000 1.117 167 D HN 0.635 nan 8.370 nan 0.000 0.468 168 S N 3.252 118.895 115.700 -0.095 0.000 2.481 168 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 168 S C 1.634 176.194 174.600 -0.066 0.000 0.996 168 S CA 0.648 58.806 58.200 -0.071 0.000 0.942 168 S CB -0.166 63.010 63.200 -0.039 0.000 0.768 168 S HN 0.625 nan 8.310 nan 0.000 0.520 169 K N 2.613 122.973 120.400 -0.067 0.000 2.147 169 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 169 K C 1.059 177.621 176.600 -0.063 0.000 1.049 169 K CA 1.843 58.096 56.287 -0.057 0.000 0.936 169 K CB -0.275 32.194 32.500 -0.052 0.000 0.722 169 K HN 0.538 nan 8.250 nan 0.000 0.446 170 D N -1.756 118.595 120.400 -0.083 0.000 2.530 170 D HA 0.080 4.720 4.640 -0.000 0.000 0.253 170 D C -0.407 175.825 176.300 -0.114 0.000 1.338 170 D CA 0.041 53.991 54.000 -0.083 0.000 0.806 170 D CB 0.298 41.058 40.800 -0.066 0.000 1.160 170 D HN 0.076 nan 8.370 nan 0.000 0.514 171 S N -0.549 115.066 115.700 -0.142 0.000 3.476 171 S HA -0.176 4.294 4.470 -0.000 0.000 0.309 171 S C 0.612 175.095 174.600 -0.195 0.000 1.222 171 S CA 1.203 59.295 58.200 -0.180 0.000 0.922 171 S CB -2.524 60.568 63.200 -0.181 0.000 1.023 171 S HN 0.891 nan 8.310 nan 0.000 0.591 172 T N -1.454 112.978 114.554 -0.203 0.000 2.910 172 T HA 0.760 5.110 4.350 -0.000 0.000 0.279 172 T C -0.299 174.111 174.700 -0.483 0.000 0.989 172 T CA -0.637 61.356 62.100 -0.179 0.000 0.968 172 T CB 0.990 69.797 68.868 -0.101 0.000 1.135 172 T HN 0.161 nan 8.240 nan 0.000 0.562 173 Y N -0.768 119.310 120.300 -0.371 0.000 2.549 173 Y HA 0.680 5.230 4.550 -0.000 0.000 0.339 173 Y C 0.499 175.903 175.900 -0.827 0.000 1.053 173 Y CA -0.826 56.941 58.100 -0.556 0.000 1.105 173 Y CB 2.569 40.642 38.460 -0.644 0.000 1.258 173 Y HN 0.782 nan 8.280 nan 0.000 0.478 174 S N 2.336 117.884 115.700 -0.254 0.000 2.595 174 S HA 0.727 5.197 4.470 -0.000 0.000 0.281 174 S C -1.366 173.379 174.600 0.241 0.000 1.117 174 S CA -0.930 57.263 58.200 -0.012 0.000 0.873 174 S CB 2.083 65.302 63.200 0.031 0.000 1.108 174 S HN 0.655 nan 8.310 nan 0.000 0.477 175 M N 2.266 122.119 119.600 0.421 0.000 2.433 175 M HA 0.564 5.044 4.480 -0.000 0.000 0.290 175 M C -1.581 174.927 176.300 0.347 0.000 1.173 175 M CA -0.406 55.108 55.300 0.358 0.000 0.905 175 M CB 2.002 34.823 32.600 0.368 0.000 1.692 175 M HN 0.738 nan 8.290 nan 0.000 0.462 176 S N 2.262 118.141 115.700 0.299 0.000 2.482 176 S HA 0.741 5.211 4.470 -0.000 0.000 0.303 176 S C -0.999 173.716 174.600 0.191 0.000 1.091 176 S CA -0.596 57.776 58.200 0.286 0.000 1.057 176 S CB 1.901 65.308 63.200 0.346 0.000 1.031 176 S HN 0.710 nan 8.310 nan 0.000 0.485 177 S N 1.863 117.669 115.700 0.177 0.000 2.532 177 S HA 0.704 5.174 4.470 -0.000 0.000 0.299 177 S C -1.045 173.755 174.600 0.332 0.000 1.105 177 S CA -0.423 57.949 58.200 0.286 0.000 1.018 177 S CB 1.236 64.672 63.200 0.393 0.000 1.021 177 S HN 0.829 nan 8.310 nan 0.000 0.483 178 T N 4.977 119.633 114.554 0.170 0.000 2.809 178 T HA 0.417 4.767 4.350 -0.000 0.000 0.284 178 T C -0.965 173.586 174.700 -0.247 0.000 0.992 178 T CA -0.398 61.692 62.100 -0.016 0.000 0.957 178 T CB 1.037 69.883 68.868 -0.036 0.000 0.942 178 T HN 0.545 nan 8.240 nan 0.000 0.439 179 L N 4.257 125.108 121.223 -0.619 0.000 2.255 179 L HA 0.560 4.900 4.340 -0.000 0.000 0.289 179 L C -0.224 176.407 176.870 -0.398 0.000 1.046 179 L CA 0.275 54.666 54.840 -0.748 0.000 0.816 179 L CB 0.669 41.873 42.059 -1.425 0.000 1.197 179 L HN 0.549 nan 8.230 nan 0.000 0.427 180 T N 6.517 120.922 114.554 -0.248 0.000 2.794 180 T HA 0.658 5.008 4.350 -0.000 0.000 0.280 180 T C -0.240 174.395 174.700 -0.108 0.000 0.987 180 T CA -0.332 61.672 62.100 -0.160 0.000 0.993 180 T CB 0.909 69.710 68.868 -0.112 0.000 0.939 180 T HN 0.460 nan 8.240 nan 0.000 0.449 181 L N 1.835 123.015 121.223 -0.071 0.000 2.309 181 L HA 0.626 4.965 4.340 -0.000 0.000 0.261 181 L C 0.931 177.807 176.870 0.010 0.000 1.021 181 L CA -1.408 53.432 54.840 -0.000 0.000 0.823 181 L CB 1.895 44.005 42.059 0.085 0.000 1.366 181 L HN 0.653 nan 8.230 nan 0.000 0.423 182 T N -2.879 111.699 114.554 0.041 0.000 2.856 182 T HA 0.054 4.403 4.350 -0.000 0.000 0.306 182 T C 0.908 175.657 174.700 0.082 0.000 1.062 182 T CA -0.414 61.712 62.100 0.043 0.000 1.083 182 T CB 1.180 70.075 68.868 0.045 0.000 0.984 182 T HN 0.718 nan 8.240 nan 0.000 0.542 183 K N 0.762 121.199 120.400 0.063 0.000 2.063 183 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 183 K C 1.309 177.998 176.600 0.148 0.000 1.048 183 K CA 1.926 58.275 56.287 0.104 0.000 0.928 183 K CB -0.509 32.027 32.500 0.059 0.000 0.713 183 K HN 0.671 nan 8.250 nan 0.000 0.442 184 D N 0.772 121.229 120.400 0.095 0.000 2.117 184 D HA -0.171 4.468 4.640 -0.000 0.000 0.197 184 D C 1.842 178.197 176.300 0.092 0.000 0.987 184 D CA 1.076 55.123 54.000 0.077 0.000 0.829 184 D CB -0.073 40.755 40.800 0.046 0.000 0.961 184 D HN 0.464 nan 8.370 nan 0.000 0.460 185 E N -0.729 119.546 120.200 0.124 0.000 2.106 185 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 185 E C 2.052 178.817 176.600 0.275 0.000 0.984 185 E CA 0.487 56.991 56.400 0.173 0.000 0.806 185 E CB -0.128 29.677 29.700 0.174 0.000 0.750 185 E HN 0.305 nan 8.360 nan 0.000 0.458 186 Y N 1.557 121.950 120.300 0.156 0.000 2.165 186 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 186 Y C 1.868 177.895 175.900 0.212 0.000 1.155 186 Y CA 1.723 59.940 58.100 0.196 0.000 1.164 186 Y CB 0.128 38.615 38.460 0.046 0.000 0.978 186 Y HN 0.015 nan 8.280 nan 0.000 0.513 187 E N 0.268 120.514 120.200 0.077 0.000 2.427 187 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 187 E C 2.020 178.572 176.600 -0.080 0.000 1.028 187 E CA 0.548 56.930 56.400 -0.029 0.000 0.864 187 E CB -0.185 29.555 29.700 0.067 0.000 0.813 187 E HN 0.574 nan 8.360 nan 0.000 0.514 188 R N 0.132 120.575 120.500 -0.096 0.000 2.210 188 R HA -0.016 4.324 4.340 -0.000 0.000 0.203 188 R C 0.598 176.642 176.300 -0.427 0.000 1.010 188 R CA 0.455 56.407 56.100 -0.248 0.000 1.008 188 R CB 0.314 30.445 30.300 -0.281 0.000 0.923 188 R HN 0.094 nan 8.270 nan 0.000 0.469 189 H N -0.896 118.135 119.070 -0.065 0.000 2.615 189 H HA 0.235 4.791 4.556 -0.000 0.000 0.346 189 H C -0.094 175.141 175.328 -0.155 0.000 1.200 189 H CA -0.519 55.448 56.048 -0.135 0.000 1.264 189 H CB 1.885 31.518 29.762 -0.215 0.000 1.699 189 H HN 0.103 nan 8.280 nan 0.000 0.567 190 N N -0.577 118.069 118.700 -0.091 0.000 2.646 190 N HA 0.022 4.762 4.740 -0.000 0.000 0.214 190 N C -0.457 174.960 175.510 -0.155 0.000 1.042 190 N CA 0.061 53.064 53.050 -0.079 0.000 0.925 190 N CB 0.579 39.029 38.487 -0.061 0.000 1.383 190 N HN 0.232 nan 8.380 nan 0.000 0.439 191 S N -0.060 115.419 115.700 -0.368 0.000 2.472 191 S HA 0.473 4.943 4.470 -0.000 0.000 0.303 191 S C -1.389 172.754 174.600 -0.762 0.000 1.099 191 S CA -0.555 57.411 58.200 -0.390 0.000 1.077 191 S CB 0.969 64.032 63.200 -0.228 0.000 1.031 191 S HN 0.131 nan 8.310 nan 0.000 0.487 192 Y N 0.604 120.616 120.300 -0.480 0.000 2.376 192 Y HA 0.564 5.114 4.550 -0.000 0.000 0.340 192 Y C 0.408 176.174 175.900 -0.225 0.000 0.965 192 Y CA -0.625 57.257 58.100 -0.363 0.000 1.078 192 Y CB 2.256 40.369 38.460 -0.579 0.000 1.193 192 Y HN 0.507 nan 8.280 nan 0.000 0.452 193 T N 2.763 117.367 114.554 0.083 0.000 2.916 193 T HA 0.484 4.834 4.350 -0.000 0.000 0.298 193 T C -1.146 173.490 174.700 -0.107 0.000 1.031 193 T CA -0.707 61.385 62.100 -0.012 0.000 0.993 193 T CB 0.585 69.419 68.868 -0.058 0.000 1.045 193 T HN 0.780 nan 8.240 nan 0.000 0.454 194 c N 2.338 120.748 118.600 -0.317 0.000 2.408 194 c HA 0.820 5.390 4.570 -0.000 0.000 0.321 194 c C -0.433 173.431 174.090 -0.376 0.000 1.245 194 c CA -0.880 55.049 56.329 -0.668 0.000 1.523 194 c CB 0.389 42.175 42.510 -1.207 0.000 2.178 194 c HN 0.902 nan 8.230 nan 0.000 0.488 195 E N 2.083 122.077 120.200 -0.344 0.000 2.176 195 E HA 0.597 4.947 4.350 -0.000 0.000 0.267 195 E C -0.580 175.900 176.600 -0.202 0.000 0.893 195 E CA -0.370 55.905 56.400 -0.209 0.000 0.761 195 E CB 2.170 31.784 29.700 -0.144 0.000 1.133 195 E HN 0.953 nan 8.360 nan 0.000 0.409 196 A N 2.807 125.531 122.820 -0.160 0.000 2.260 196 A HA 0.484 4.804 4.320 -0.000 0.000 0.314 196 A C -0.296 177.226 177.584 -0.104 0.000 1.257 196 A CA -0.464 51.483 52.037 -0.149 0.000 0.871 196 A CB 0.764 19.670 19.000 -0.156 0.000 1.166 196 A HN 0.476 nan 8.150 nan 0.000 0.522 197 T N 3.291 117.789 114.554 -0.093 0.000 2.770 197 T HA 0.472 4.821 4.350 -0.000 0.000 0.283 197 T C -0.668 174.015 174.700 -0.029 0.000 0.988 197 T CA -0.112 61.955 62.100 -0.054 0.000 0.957 197 T CB 0.349 69.183 68.868 -0.056 0.000 0.930 197 T HN 0.715 nan 8.240 nan 0.000 0.443 198 H N 2.078 121.072 119.070 -0.126 0.000 2.768 198 H HA 0.301 4.857 4.556 -0.000 0.000 0.371 198 H C 0.870 176.158 175.328 -0.066 0.000 1.151 198 H CA -0.706 55.265 56.048 -0.128 0.000 1.165 198 H CB 1.887 31.557 29.762 -0.154 0.000 1.722 198 H HN 0.639 nan 8.280 nan 0.000 0.543 199 K N 1.762 121.815 120.400 -0.578 0.000 2.293 199 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 199 K C 1.096 177.602 176.600 -0.156 0.000 1.045 199 K CA 2.171 58.258 56.287 -0.333 0.000 0.933 199 K CB -0.020 32.262 32.500 -0.364 0.000 0.736 199 K HN 0.657 nan 8.250 nan 0.000 0.463 200 T N -1.992 112.534 114.554 -0.047 0.000 2.929 200 T HA -0.060 4.290 4.350 -0.000 0.000 0.271 200 T C 1.023 175.763 174.700 0.067 0.000 1.085 200 T CA 0.804 62.972 62.100 0.113 0.000 1.125 200 T CB -0.036 69.008 68.868 0.293 0.000 0.874 200 T HN 0.158 nan 8.240 nan 0.000 0.494 201 S N -0.096 115.629 115.700 0.041 0.000 2.537 201 S HA 0.440 4.910 4.470 -0.000 0.000 0.270 201 S C 0.897 175.495 174.600 -0.002 0.000 1.142 201 S CA -0.143 58.069 58.200 0.020 0.000 0.870 201 S CB 1.612 64.829 63.200 0.029 0.000 1.112 201 S HN 0.340 nan 8.310 nan 0.000 0.466 202 T N 0.632 115.182 114.554 -0.007 0.000 3.035 202 T HA 0.135 4.485 4.350 -0.000 0.000 0.268 202 T C 0.624 175.315 174.700 -0.015 0.000 1.109 202 T CA 0.386 62.477 62.100 -0.016 0.000 1.119 202 T CB -0.266 68.593 68.868 -0.015 0.000 0.900 202 T HN 0.382 nan 8.240 nan 0.000 0.503 203 S N 3.481 119.175 115.700 -0.010 0.000 2.452 203 S HA 0.460 4.930 4.470 -0.000 0.000 0.284 203 S C -2.464 172.126 174.600 -0.017 0.000 1.171 203 S CA -1.171 57.021 58.200 -0.014 0.000 1.064 203 S CB 0.936 64.130 63.200 -0.009 0.000 0.967 203 S HN 0.262 nan 8.310 nan 0.000 0.484 204 P HA 0.159 nan 4.420 nan 0.000 0.267 204 P C -0.625 176.651 177.300 -0.040 0.000 1.200 204 P CA -0.161 62.914 63.100 -0.041 0.000 0.772 204 P CB 0.296 31.964 31.700 -0.053 0.000 0.855 205 I N 2.102 122.643 120.570 -0.049 0.000 2.352 205 I HA 0.142 4.312 4.170 -0.000 0.000 0.290 205 I C -0.094 175.981 176.117 -0.069 0.000 1.036 205 I CA -0.368 60.903 61.300 -0.048 0.000 1.336 205 I CB 0.770 38.743 38.000 -0.044 0.000 1.407 205 I HN -0.025 nan 8.210 nan 0.000 0.497 206 V N 7.234 127.113 119.914 -0.059 0.000 2.459 206 V HA 0.484 4.603 4.120 -0.000 0.000 0.295 206 V C -0.038 176.020 176.094 -0.060 0.000 1.029 206 V CA -0.798 61.459 62.300 -0.072 0.000 0.874 206 V CB 1.622 33.410 31.823 -0.058 0.000 0.985 206 V HN 0.524 nan 8.190 nan 0.000 0.438 207 K N 3.069 123.423 120.400 -0.077 0.000 2.397 207 K HA 0.750 5.070 4.320 -0.000 0.000 0.253 207 K C -0.531 176.058 176.600 -0.019 0.000 0.932 207 K CA -0.313 55.949 56.287 -0.043 0.000 0.795 207 K CB 2.337 34.807 32.500 -0.050 0.000 1.159 207 K HN 0.906 nan 8.250 nan 0.000 0.424 208 S N 1.187 116.905 115.700 0.031 0.000 2.651 208 S HA 0.866 5.336 4.470 -0.000 0.000 0.279 208 S C -0.769 173.943 174.600 0.187 0.000 1.148 208 S CA -0.862 57.369 58.200 0.052 0.000 0.837 208 S CB 1.459 64.649 63.200 -0.017 0.000 1.138 208 S HN 0.500 nan 8.310 nan 0.000 0.478 209 F N -1.270 118.745 119.950 0.108 0.000 2.686 209 F HA 0.728 5.255 4.527 -0.000 0.000 0.311 209 F C -1.720 174.179 175.800 0.165 0.000 1.128 209 F CA -1.080 56.987 58.000 0.111 0.000 0.946 209 F CB 0.893 39.954 39.000 0.102 0.000 1.336 209 F HN 0.485 nan 8.300 nan 0.000 0.457 210 N N 1.839 120.757 118.700 0.365 0.000 2.408 210 N HA 0.304 5.043 4.740 -0.000 0.000 0.280 210 N C -0.864 174.942 175.510 0.493 0.000 1.002 210 N CA -0.697 52.508 53.050 0.258 0.000 0.907 210 N CB 2.146 40.719 38.487 0.143 0.000 1.161 210 N HN 0.772 nan 8.380 nan 0.000 0.488 211 R N 1.536 122.302 120.500 0.443 0.000 2.638 211 R HA -0.115 4.224 4.340 -0.000 0.000 0.268 211 R C 0.542 176.988 176.300 0.243 0.000 1.006 211 R CA 0.768 57.117 56.100 0.416 0.000 1.088 211 R CB -0.052 30.331 30.300 0.137 0.000 0.950 211 R HN 0.832 nan 8.270 nan 0.000 0.419 212 N N 0.593 119.413 118.700 0.199 0.000 2.863 212 N HA -0.222 4.518 4.740 -0.000 0.000 0.245 212 N C -1.188 174.386 175.510 0.107 0.000 1.001 212 N CA 1.069 54.193 53.050 0.122 0.000 0.901 212 N CB -0.193 38.347 38.487 0.088 0.000 1.124 212 N HN 0.692 nan 8.380 nan 0.000 0.582 213 E N 0.657 120.939 120.200 0.137 0.000 2.183 213 E HA 0.263 4.613 4.350 -0.000 0.000 0.271 213 E C 0.033 176.686 176.600 0.088 0.000 0.919 213 E CA -0.636 55.828 56.400 0.106 0.000 0.781 213 E CB 2.130 31.901 29.700 0.118 0.000 1.140 213 E HN 0.307 nan 8.360 nan 0.000 0.402 214 C N 0.000 119.332 119.300 0.054 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.035 59.018 0.029 0.000 1.963 214 C CB 0.000 27.754 27.740 0.023 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568