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 2g82_1_R DATA FIRST_RESID 1 DATA SEQUENCE MKVGINGFGR IGRQVFRILH SRGVEVALIN DLTDNKTLAH LLKYDSIYHR DATA SEQUENCE FPGEVAYDDQ YLYVDGKAIR ATAVKDPKEI PWAEAGVGVV IESTGVFTDA DATA SEQUENCE DKAKAHLEGG AKKVIITAPA KGEDITIVMG VNHEAYDPSR HHIISNASXT DATA SEQUENCE TNSLAPVMKV LEEAFGVEKA LMTTVHSYTN DQRLLDLPHK DLRRARAAAI DATA SEQUENCE NIIPTTTGAA KATALVLPSL KGRFDGMALR VPTATGSISD ITALLKREVT DATA SEQUENCE AEEVNAALKA AAEGPLKGIL AYTEDEIVLQ DIVMDPHSSI VDAKLTKALG DATA SEQUENCE NMVKVFAWYD NEWGYANRVA DLVELVLRKG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 K N 0.789 121.202 120.400 0.022 0.000 2.148 2 K HA 0.942 5.262 4.320 -0.000 0.000 0.239 2 K C -0.587 176.018 176.600 0.010 0.000 1.018 2 K CA -0.877 55.427 56.287 0.028 0.000 0.923 2 K CB 2.057 34.591 32.500 0.056 0.000 1.117 2 K HN 0.650 nan 8.250 nan 0.000 0.477 3 V N 0.460 120.386 119.914 0.020 0.000 2.547 3 V HA 0.543 4.663 4.120 -0.000 0.000 0.299 3 V C 0.243 176.353 176.094 0.027 0.000 1.040 3 V CA -0.687 61.606 62.300 -0.011 0.000 0.913 3 V CB 1.629 33.452 31.823 0.000 0.000 0.992 3 V HN 0.924 nan 8.190 nan 0.000 0.449 4 G N 3.001 111.757 108.800 -0.073 0.000 2.519 4 G HA2 0.795 4.755 3.960 -0.000 0.000 0.307 4 G HA3 0.795 4.755 3.960 -0.000 0.000 0.307 4 G C -1.359 173.523 174.900 -0.030 0.000 1.266 4 G CA -0.637 44.479 45.100 0.027 0.000 0.970 4 G HN 0.579 nan 8.290 nan 0.000 0.481 5 I N 1.083 121.764 120.570 0.185 0.000 2.436 5 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 5 I C -0.876 175.431 176.117 0.317 0.000 1.010 5 I CA -0.902 60.512 61.300 0.190 0.000 1.098 5 I CB 2.357 40.514 38.000 0.261 0.000 1.266 5 I HN 0.305 nan 8.210 nan 0.000 0.434 6 N N 4.504 123.372 118.700 0.279 0.000 2.476 6 N HA 0.609 5.349 4.740 -0.000 0.000 0.257 6 N C -0.295 175.393 175.510 0.297 0.000 0.970 6 N CA 0.038 53.305 53.050 0.361 0.000 0.938 6 N CB 1.432 40.201 38.487 0.470 0.000 1.144 6 N HN 0.852 nan 8.380 nan 0.000 0.500 7 G N 3.033 111.999 108.800 0.275 0.000 2.780 7 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.364 7 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.364 7 G C -0.741 174.325 174.900 0.276 0.000 1.045 7 G CA -0.771 44.473 45.100 0.240 0.000 1.202 7 G HN 0.492 nan 8.290 nan 0.000 0.534 8 F N 3.364 123.360 119.950 0.077 0.000 2.660 8 F HA 0.534 5.061 4.527 -0.000 0.000 0.342 8 F C 1.122 176.961 175.800 0.064 0.000 1.195 8 F CA -0.013 58.020 58.000 0.054 0.000 1.300 8 F CB -0.137 38.864 39.000 0.001 0.000 1.616 8 F HN 0.552 nan 8.300 nan 0.000 0.592 9 G N 1.401 110.224 108.800 0.038 0.000 2.849 9 G HA2 0.166 4.126 3.960 -0.000 0.000 0.174 9 G HA3 0.166 4.126 3.960 -0.000 0.000 0.174 9 G C 1.031 175.914 174.900 -0.029 0.000 1.370 9 G CA -0.388 44.720 45.100 0.013 0.000 1.040 9 G HN 0.131 nan 8.290 nan 0.000 0.582 10 R N -0.697 119.827 120.500 0.040 0.000 2.080 10 R HA -0.035 4.305 4.340 -0.000 0.000 0.236 10 R C 2.429 178.784 176.300 0.091 0.000 1.137 10 R CA 0.867 57.015 56.100 0.080 0.000 0.943 10 R CB -0.933 29.438 30.300 0.118 0.000 0.846 10 R HN 0.394 nan 8.270 nan 0.000 0.431 11 I N -0.120 120.509 120.570 0.099 0.000 2.233 11 I HA -0.078 4.092 4.170 -0.000 0.000 0.243 11 I C 2.429 178.592 176.117 0.076 0.000 1.093 11 I CA 1.460 62.832 61.300 0.120 0.000 1.380 11 I CB -1.849 36.255 38.000 0.173 0.000 1.067 11 I HN 0.204 nan 8.210 nan 0.000 0.413 12 G N 1.068 109.910 108.800 0.070 0.000 2.469 12 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 12 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 12 G C 1.904 176.801 174.900 -0.005 0.000 1.150 12 G CA 0.503 45.660 45.100 0.095 0.000 0.763 12 G HN 0.334 nan 8.290 nan 0.000 0.561 13 R N -0.500 119.833 120.500 -0.277 0.000 2.073 13 R HA -0.018 4.322 4.340 -0.000 0.000 0.229 13 R C 2.778 179.085 176.300 0.012 0.000 1.120 13 R CA 1.104 56.947 56.100 -0.429 0.000 0.967 13 R CB -0.227 29.712 30.300 -0.601 0.000 0.862 13 R HN 0.263 nan 8.270 nan 0.000 0.436 14 Q N 0.427 120.249 119.800 0.037 0.000 2.079 14 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 14 Q C 2.301 178.216 176.000 -0.142 0.000 0.974 14 Q CA 1.088 56.895 55.803 0.007 0.000 0.840 14 Q CB -0.599 28.126 28.738 -0.022 0.000 0.898 14 Q HN 0.150 nan 8.270 nan 0.000 0.430 15 V N 0.905 120.776 119.914 -0.071 0.000 2.332 15 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 15 V C 2.010 178.117 176.094 0.022 0.000 1.055 15 V CA 1.860 64.113 62.300 -0.077 0.000 1.038 15 V CB -0.741 31.074 31.823 -0.013 0.000 0.651 15 V HN 0.240 nan 8.190 nan 0.000 0.450 16 F N 1.071 121.055 119.950 0.056 0.000 2.095 16 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 16 F C 2.680 178.594 175.800 0.190 0.000 1.104 16 F CA 1.886 59.984 58.000 0.164 0.000 1.232 16 F CB -0.251 38.943 39.000 0.324 0.000 0.987 16 F HN -0.061 nan 8.300 nan 0.000 0.475 17 R N 0.316 120.927 120.500 0.185 0.000 2.103 17 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 17 R C 2.228 178.535 176.300 0.013 0.000 1.142 17 R CA 2.185 58.410 56.100 0.208 0.000 0.960 17 R CB -0.731 29.794 30.300 0.375 0.000 0.858 17 R HN 0.406 nan 8.270 nan 0.000 0.439 18 I N 0.653 121.138 120.570 -0.141 0.000 2.233 18 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 18 I C 2.308 178.327 176.117 -0.164 0.000 1.093 18 I CA 1.114 62.285 61.300 -0.215 0.000 1.380 18 I CB -0.217 37.520 38.000 -0.439 0.000 1.067 18 I HN 0.113 nan 8.210 nan 0.000 0.413 19 L N -0.124 120.997 121.223 -0.171 0.000 2.042 19 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 19 L C 2.729 179.502 176.870 -0.162 0.000 1.076 19 L CA 1.648 56.397 54.840 -0.150 0.000 0.749 19 L CB -0.905 41.087 42.059 -0.113 0.000 0.893 19 L HN 0.347 nan 8.230 nan 0.000 0.432 20 H N 0.113 118.966 119.070 -0.362 0.000 2.353 20 H HA -0.179 4.377 4.556 -0.000 0.000 0.300 20 H C 2.460 177.702 175.328 -0.143 0.000 1.090 20 H CA 1.846 57.705 56.048 -0.315 0.000 1.327 20 H CB 0.064 29.541 29.762 -0.475 0.000 1.383 20 H HN 0.365 nan 8.280 nan 0.000 0.508 21 S N -0.080 115.567 115.700 -0.088 0.000 2.423 21 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 21 S C 1.963 176.489 174.600 -0.122 0.000 1.014 21 S CA 0.880 59.022 58.200 -0.097 0.000 0.965 21 S CB -0.108 63.079 63.200 -0.022 0.000 0.785 21 S HN 0.482 nan 8.310 nan 0.000 0.495 22 R N 0.697 121.123 120.500 -0.125 0.000 2.297 22 R HA 0.242 4.582 4.340 -0.000 0.000 0.197 22 R C 1.512 177.743 176.300 -0.116 0.000 0.943 22 R CA 0.430 56.463 56.100 -0.111 0.000 1.038 22 R CB -0.289 29.947 30.300 -0.107 0.000 0.957 22 R HN 0.612 nan 8.270 nan 0.000 0.484 23 G N 0.936 109.643 108.800 -0.155 0.000 2.136 23 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 23 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 23 G C 0.067 174.910 174.900 -0.094 0.000 0.989 23 G CA -0.002 45.014 45.100 -0.140 0.000 0.682 23 G HN 0.142 nan 8.290 nan 0.000 0.522 24 V N 0.943 120.803 119.914 -0.090 0.000 2.432 24 V HA 0.631 4.751 4.120 -0.000 0.000 0.271 24 V C 0.815 176.896 176.094 -0.022 0.000 1.046 24 V CA 0.335 62.603 62.300 -0.054 0.000 0.945 24 V CB 0.830 32.617 31.823 -0.061 0.000 0.992 24 V HN 0.787 nan 8.190 nan 0.000 0.471 25 E N 4.642 124.849 120.200 0.011 0.000 2.257 25 E HA 0.467 4.817 4.350 -0.000 0.000 0.278 25 E C -0.497 176.160 176.600 0.096 0.000 1.049 25 E CA -0.308 56.128 56.400 0.061 0.000 0.876 25 E CB 1.261 30.995 29.700 0.056 0.000 1.035 25 E HN 0.556 nan 8.360 nan 0.000 0.419 26 V N 1.937 121.955 119.914 0.173 0.000 2.407 26 V HA 0.555 4.675 4.120 -0.000 0.000 0.278 26 V C 1.154 177.365 176.094 0.195 0.000 1.037 26 V CA 0.402 62.833 62.300 0.217 0.000 0.900 26 V CB 1.062 33.117 31.823 0.388 0.000 0.983 26 V HN 0.982 nan 8.190 nan 0.000 0.459 27 A N 5.091 128.004 122.820 0.155 0.000 2.229 27 A HA 0.547 4.867 4.320 -0.000 0.000 0.211 27 A C 0.224 177.882 177.584 0.123 0.000 1.193 27 A CA 0.271 52.388 52.037 0.134 0.000 0.879 27 A CB 0.316 19.390 19.000 0.123 0.000 0.911 27 A HN 0.631 nan 8.150 nan 0.000 0.492 28 L N 0.159 121.475 121.223 0.156 0.000 2.505 28 L HA 0.595 4.935 4.340 -0.000 0.000 0.266 28 L C -2.020 174.921 176.870 0.118 0.000 0.954 28 L CA -0.590 54.314 54.840 0.108 0.000 0.852 28 L CB 2.045 44.185 42.059 0.135 0.000 1.282 28 L HN 0.152 nan 8.230 nan 0.000 0.403 29 I N 3.851 124.378 120.570 -0.072 0.000 2.406 29 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 29 I C -0.711 175.318 176.117 -0.147 0.000 0.999 29 I CA -0.434 60.778 61.300 -0.148 0.000 1.124 29 I CB 1.978 39.657 38.000 -0.535 0.000 1.289 29 I HN 0.537 nan 8.210 nan 0.000 0.441 30 N N 4.720 123.408 118.700 -0.021 0.000 2.284 30 N HA 0.455 5.195 4.740 -0.000 0.000 0.300 30 N C -1.413 174.130 175.510 0.055 0.000 1.047 30 N CA -0.348 52.683 53.050 -0.032 0.000 0.821 30 N CB 2.068 40.528 38.487 -0.046 0.000 1.337 30 N HN 0.659 nan 8.380 nan 0.000 0.482 31 D N 1.694 122.111 120.400 0.028 0.000 3.455 31 D HA 0.314 4.954 4.640 -0.000 0.000 0.320 31 D C -0.329 176.002 176.300 0.052 0.000 1.401 31 D CA -0.267 53.781 54.000 0.079 0.000 0.982 31 D CB 0.731 41.591 40.800 0.099 0.000 1.397 31 D HN 0.418 nan 8.370 nan 0.000 0.607 32 L N 0.507 121.761 121.223 0.052 0.000 2.858 32 L HA 0.232 4.572 4.340 -0.000 0.000 0.251 32 L C 0.845 177.724 176.870 0.015 0.000 1.149 32 L CA 0.170 55.030 54.840 0.033 0.000 0.955 32 L CB 1.184 43.268 42.059 0.041 0.000 1.289 32 L HN 0.178 nan 8.230 nan 0.000 0.542 33 T N -0.917 113.643 114.554 0.011 0.000 2.910 33 T HA 0.366 4.716 4.350 -0.000 0.000 0.287 33 T C -1.179 173.504 174.700 -0.028 0.000 1.050 33 T CA -0.648 61.451 62.100 -0.002 0.000 1.011 33 T CB 1.628 70.505 68.868 0.015 0.000 1.195 33 T HN 0.208 nan 8.240 nan 0.000 0.540 34 D N 1.230 121.606 120.400 -0.041 0.000 2.383 34 D HA 0.280 4.920 4.640 -0.000 0.000 0.248 34 D C 0.879 177.117 176.300 -0.104 0.000 1.170 34 D CA -0.480 53.483 54.000 -0.061 0.000 0.977 34 D CB 0.326 41.096 40.800 -0.050 0.000 1.120 34 D HN 0.344 nan 8.370 nan 0.000 0.481 35 N N -0.300 118.332 118.700 -0.113 0.000 2.331 35 N HA -0.129 4.611 4.740 -0.000 0.000 0.180 35 N C 1.383 176.640 175.510 -0.422 0.000 1.019 35 N CA 0.704 53.663 53.050 -0.152 0.000 0.881 35 N CB -0.287 38.198 38.487 -0.005 0.000 0.972 35 N HN 0.592 nan 8.380 nan 0.000 0.435 36 K N 0.528 120.495 120.400 -0.722 0.000 2.044 36 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 36 K C 1.448 177.771 176.600 -0.462 0.000 1.049 36 K CA 1.618 57.192 56.287 -1.189 0.000 0.927 36 K CB -0.079 32.012 32.500 -0.682 0.000 0.713 36 K HN 0.054 nan 8.250 nan 0.000 0.443 37 T N 1.661 116.081 114.554 -0.224 0.000 2.812 37 T HA -0.039 4.311 4.350 -0.000 0.000 0.264 37 T C 1.803 176.521 174.700 0.030 0.000 1.042 37 T CA 1.178 63.250 62.100 -0.047 0.000 1.140 37 T CB -0.099 68.754 68.868 -0.025 0.000 0.870 37 T HN 0.151 nan 8.240 nan 0.000 0.445 38 L N 0.905 122.122 121.223 -0.011 0.000 2.046 38 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 38 L C 3.076 180.001 176.870 0.092 0.000 1.077 38 L CA 1.327 56.218 54.840 0.084 0.000 0.747 38 L CB -0.731 41.283 42.059 -0.075 0.000 0.896 38 L HN 0.244 nan 8.230 nan 0.000 0.432 39 A N -0.624 122.178 122.820 -0.031 0.000 1.902 39 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 39 A C 2.119 179.735 177.584 0.054 0.000 1.181 39 A CA 1.914 53.950 52.037 -0.000 0.000 0.623 39 A CB -0.817 18.200 19.000 0.029 0.000 0.818 39 A HN 0.506 nan 8.150 nan 0.000 0.443 40 H N -0.164 118.906 119.070 -0.001 0.000 2.353 40 H HA 0.013 4.569 4.556 -0.000 0.000 0.300 40 H C 1.728 177.137 175.328 0.136 0.000 1.090 40 H CA 1.941 58.046 56.048 0.095 0.000 1.327 40 H CB -0.229 29.583 29.762 0.083 0.000 1.383 40 H HN 0.363 nan 8.280 nan 0.000 0.508 41 L N -0.573 120.713 121.223 0.105 0.000 2.093 41 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 41 L C 2.337 179.217 176.870 0.018 0.000 1.085 41 L CA 0.734 55.612 54.840 0.063 0.000 0.755 41 L CB -0.307 41.811 42.059 0.098 0.000 0.904 41 L HN 0.304 nan 8.230 nan 0.000 0.435 42 L N 0.132 121.372 121.223 0.029 0.000 2.056 42 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 42 L C 2.516 179.374 176.870 -0.021 0.000 1.078 42 L CA 1.759 56.595 54.840 -0.007 0.000 0.749 42 L CB -0.522 41.526 42.059 -0.019 0.000 0.901 42 L HN 0.112 nan 8.230 nan 0.000 0.433 43 K N -1.476 118.856 120.400 -0.115 0.000 2.025 43 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 43 K C -0.403 176.008 176.600 -0.316 0.000 1.049 43 K CA 1.119 57.260 56.287 -0.244 0.000 0.933 43 K CB -0.059 32.184 32.500 -0.428 0.000 0.714 43 K HN 0.263 nan 8.250 nan 0.000 0.438 44 Y N 0.701 120.957 120.300 -0.073 0.000 2.328 44 Y HA 0.279 4.829 4.550 -0.000 0.000 0.333 44 Y C -0.828 175.072 175.900 0.000 0.000 0.958 44 Y CA -1.454 56.613 58.100 -0.055 0.000 1.167 44 Y CB 1.541 39.884 38.460 -0.195 0.000 1.151 44 Y HN -0.019 nan 8.280 nan 0.000 0.470 45 D N 1.353 121.894 120.400 0.235 0.000 2.502 45 D HA 0.211 4.851 4.640 -0.000 0.000 0.249 45 D C 0.139 176.541 176.300 0.169 0.000 1.092 45 D CA -0.156 53.952 54.000 0.180 0.000 0.839 45 D CB 2.057 42.981 40.800 0.206 0.000 1.264 45 D HN 0.509 nan 8.370 nan 0.000 0.511 46 S N 2.890 118.651 115.700 0.101 0.000 2.447 46 S HA -0.070 4.400 4.470 -0.000 0.000 0.233 46 S C 1.749 176.312 174.600 -0.063 0.000 1.006 46 S CA 0.424 58.675 58.200 0.085 0.000 0.957 46 S CB 0.262 63.496 63.200 0.057 0.000 0.773 46 S HN 0.580 nan 8.310 nan 0.000 0.507 47 I N -0.885 119.518 120.570 -0.278 0.000 2.899 47 I HA 0.115 4.285 4.170 -0.000 0.000 0.257 47 I C 1.259 176.801 176.117 -0.960 0.000 1.115 47 I CA 1.007 61.899 61.300 -0.680 0.000 1.451 47 I CB -1.321 36.100 38.000 -0.964 0.000 1.251 47 I HN 0.235 nan 8.210 nan 0.000 0.456 48 Y N 0.256 120.381 120.300 -0.291 0.000 2.466 48 Y HA 0.208 4.758 4.550 -0.000 0.000 0.272 48 Y C 0.885 176.686 175.900 -0.165 0.000 1.169 48 Y CA -0.505 57.409 58.100 -0.309 0.000 1.285 48 Y CB -0.806 37.516 38.460 -0.230 0.000 1.078 48 Y HN 0.278 nan 8.280 nan 0.000 0.523 49 H N -1.679 117.431 119.070 0.067 0.000 1.452 49 H HA -0.249 4.307 4.556 -0.000 0.000 0.090 49 H C 0.362 175.754 175.328 0.106 0.000 2.464 49 H CA -0.281 55.812 56.048 0.075 0.000 1.901 49 H CB -0.538 29.243 29.762 0.032 0.000 2.257 49 H HN 0.091 nan 8.280 nan 0.000 0.961 50 R N 1.416 122.056 120.500 0.235 0.000 2.522 50 R HA 0.112 4.452 4.340 -0.000 0.000 0.284 50 R C -0.874 175.501 176.300 0.125 0.000 1.032 50 R CA 0.020 56.197 56.100 0.129 0.000 1.049 50 R CB -0.220 30.130 30.300 0.084 0.000 0.956 50 R HN 0.352 nan 8.270 nan 0.000 0.422 51 F N 7.427 127.373 119.950 -0.007 0.000 2.608 51 F HA 0.177 4.704 4.527 -0.000 0.000 0.380 51 F C -1.478 174.341 175.800 0.033 0.000 1.083 51 F CA -1.749 56.271 58.000 0.033 0.000 1.266 51 F CB 0.642 39.655 39.000 0.023 0.000 1.076 51 F HN 0.569 nan 8.300 nan 0.000 0.574 52 P HA 0.302 nan 4.420 nan 0.000 0.230 52 P C -0.263 176.838 177.300 -0.331 0.000 1.791 52 P CA 0.294 63.174 63.100 -0.366 0.000 1.020 52 P CB -0.076 31.433 31.700 -0.318 0.000 1.977 53 G N 0.774 109.569 108.800 -0.008 0.000 2.315 53 G HA2 0.140 4.100 3.960 -0.000 0.000 0.294 53 G HA3 0.140 4.100 3.960 -0.000 0.000 0.294 53 G C -1.736 173.380 174.900 0.360 0.000 1.300 53 G CA -0.643 44.603 45.100 0.243 0.000 0.843 53 G HN 0.066 nan 8.290 nan 0.000 0.527 54 E N -0.343 120.028 120.200 0.285 0.000 2.249 54 E HA 0.556 4.906 4.350 -0.000 0.000 0.280 54 E C -0.600 176.092 176.600 0.154 0.000 1.016 54 E CA -0.455 56.057 56.400 0.186 0.000 0.830 54 E CB 2.308 32.086 29.700 0.131 0.000 1.081 54 E HN 0.352 nan 8.360 nan 0.000 0.395 55 V N 1.354 121.320 119.914 0.088 0.000 2.531 55 V HA 0.747 4.867 4.120 -0.000 0.000 0.301 55 V C -0.106 176.058 176.094 0.117 0.000 1.034 55 V CA -0.647 61.674 62.300 0.035 0.000 0.865 55 V CB 1.495 33.268 31.823 -0.084 0.000 0.995 55 V HN 0.825 nan 8.190 nan 0.000 0.424 56 A N 4.195 127.127 122.820 0.186 0.000 2.552 56 A HA 1.095 5.415 4.320 -0.000 0.000 0.288 56 A C -1.509 176.334 177.584 0.431 0.000 1.193 56 A CA -0.632 51.552 52.037 0.246 0.000 0.713 56 A CB 2.278 21.336 19.000 0.098 0.000 1.305 56 A HN 1.597 nan 8.150 nan 0.000 0.424 57 Y N -1.286 119.179 120.300 0.275 0.000 2.677 57 Y HA 0.710 5.260 4.550 -0.000 0.000 0.334 57 Y C -1.212 174.866 175.900 0.297 0.000 1.196 57 Y CA -0.841 57.425 58.100 0.276 0.000 1.059 57 Y CB 0.848 39.373 38.460 0.108 0.000 1.315 57 Y HN 0.869 nan 8.280 nan 0.000 0.455 58 D N -1.066 119.546 120.400 0.353 0.000 2.867 58 D HA 0.260 4.900 4.640 -0.000 0.000 0.308 58 D C -0.260 176.193 176.300 0.254 0.000 1.202 58 D CA -0.469 53.665 54.000 0.223 0.000 1.035 58 D CB 0.352 41.285 40.800 0.223 0.000 1.427 58 D HN 0.420 nan 8.370 nan 0.000 0.570 59 D N -1.192 119.302 120.400 0.156 0.000 2.263 59 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 59 D C 1.118 177.408 176.300 -0.017 0.000 0.971 59 D CA 1.350 55.399 54.000 0.081 0.000 0.867 59 D CB 0.160 40.990 40.800 0.050 0.000 0.929 59 D HN 0.298 nan 8.370 nan 0.000 0.492 60 Q N -1.760 118.006 119.800 -0.058 0.000 2.316 60 Q HA 0.195 4.535 4.340 -0.000 0.000 0.235 60 Q C -0.671 174.929 176.000 -0.667 0.000 0.863 60 Q CA 0.178 55.765 55.803 -0.360 0.000 0.939 60 Q CB 0.900 29.375 28.738 -0.437 0.000 1.108 60 Q HN 0.214 nan 8.270 nan 0.000 0.522 61 Y N -1.065 119.160 120.300 -0.125 0.000 2.534 61 Y HA 0.494 5.044 4.550 -0.000 0.000 0.345 61 Y C -0.907 174.793 175.900 -0.334 0.000 1.031 61 Y CA -1.338 56.565 58.100 -0.327 0.000 1.022 61 Y CB 1.228 39.303 38.460 -0.643 0.000 1.292 61 Y HN -0.158 nan 8.280 nan 0.000 0.459 62 L N 2.259 123.358 121.223 -0.206 0.000 2.357 62 L HA 0.425 4.765 4.340 -0.000 0.000 0.273 62 L C -1.258 175.395 176.870 -0.361 0.000 1.080 62 L CA -0.623 54.104 54.840 -0.189 0.000 0.803 62 L CB 0.398 42.311 42.059 -0.244 0.000 1.174 62 L HN 0.475 nan 8.230 nan 0.000 0.443 63 Y N 2.073 122.399 120.300 0.043 0.000 2.331 63 Y HA 0.597 5.147 4.550 -0.000 0.000 0.334 63 Y C -0.458 175.455 175.900 0.022 0.000 0.960 63 Y CA -0.935 57.185 58.100 0.033 0.000 1.130 63 Y CB 1.690 40.164 38.460 0.022 0.000 1.164 63 Y HN 0.119 nan 8.280 nan 0.000 0.458 64 V N 3.452 123.470 119.914 0.172 0.000 2.407 64 V HA 0.225 4.345 4.120 -0.000 0.000 0.291 64 V C -0.496 175.745 176.094 0.246 0.000 1.018 64 V CA -1.223 61.158 62.300 0.136 0.000 0.842 64 V CB 1.382 33.249 31.823 0.074 0.000 0.996 64 V HN 0.875 nan 8.190 nan 0.000 0.426 65 D N 4.345 124.895 120.400 0.250 0.000 2.701 65 D HA -0.219 4.421 4.640 -0.000 0.000 0.235 65 D C 1.387 177.800 176.300 0.188 0.000 1.155 65 D CA 1.728 55.873 54.000 0.240 0.000 0.649 65 D CB -0.986 40.002 40.800 0.313 0.000 1.050 65 D HN 1.431 nan 8.370 nan 0.000 0.425 66 G N -1.824 107.081 108.800 0.175 0.000 2.205 66 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.261 66 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.261 66 G C 0.486 175.501 174.900 0.192 0.000 0.980 66 G CA 1.144 46.331 45.100 0.146 0.000 0.632 66 G HN 1.019 nan 8.290 nan 0.000 0.533 67 K N 0.060 120.585 120.400 0.209 0.000 2.248 67 K HA 0.916 5.236 4.320 -0.000 0.000 0.281 67 K C 0.354 177.035 176.600 0.135 0.000 1.054 67 K CA 0.553 56.942 56.287 0.170 0.000 0.903 67 K CB 1.154 33.763 32.500 0.182 0.000 1.077 67 K HN 1.918 nan 8.250 nan 0.000 0.474 68 A N 2.550 125.394 122.820 0.040 0.000 2.409 68 A HA 0.650 4.970 4.320 -0.000 0.000 0.262 68 A C -0.181 177.354 177.584 -0.082 0.000 1.113 68 A CA -0.297 51.607 52.037 -0.221 0.000 0.790 68 A CB -0.350 18.367 19.000 -0.471 0.000 1.046 68 A HN 0.786 nan 8.150 nan 0.000 0.496 69 I N 2.243 122.773 120.570 -0.067 0.000 2.418 69 I HA 0.320 4.490 4.170 -0.000 0.000 0.287 69 I C 0.366 176.526 176.117 0.072 0.000 1.008 69 I CA -0.806 60.510 61.300 0.027 0.000 1.104 69 I CB 1.729 39.705 38.000 -0.041 0.000 1.264 69 I HN 0.759 nan 8.210 nan 0.000 0.438 70 R N 4.835 125.394 120.500 0.098 0.000 2.585 70 R HA 0.454 4.794 4.340 -0.000 0.000 0.275 70 R C -0.737 175.433 176.300 -0.216 0.000 1.018 70 R CA 0.329 56.341 56.100 -0.148 0.000 1.072 70 R CB 0.452 30.677 30.300 -0.125 0.000 0.953 70 R HN 0.768 nan 8.270 nan 0.000 0.419 71 A N 3.531 126.168 122.820 -0.305 0.000 2.402 71 A HA 0.569 4.889 4.320 -0.000 0.000 0.291 71 A C -0.874 176.564 177.584 -0.244 0.000 1.051 71 A CA -0.353 51.522 52.037 -0.271 0.000 0.716 71 A CB 1.350 20.183 19.000 -0.278 0.000 1.223 71 A HN 0.851 nan 8.150 nan 0.000 0.425 72 T N -1.503 112.923 114.554 -0.212 0.000 2.838 72 T HA 0.819 5.168 4.350 -0.000 0.000 0.292 72 T C -0.273 174.350 174.700 -0.127 0.000 1.113 72 T CA -0.163 61.830 62.100 -0.178 0.000 1.008 72 T CB 1.960 70.703 68.868 -0.208 0.000 1.259 72 T HN 1.857 nan 8.240 nan 0.000 0.520 73 A N 1.200 123.961 122.820 -0.099 0.000 3.258 73 A HA 0.633 4.953 4.320 -0.000 0.000 0.318 73 A C -0.550 177.006 177.584 -0.045 0.000 0.990 73 A CA -0.568 51.436 52.037 -0.056 0.000 0.885 73 A CB 0.039 19.014 19.000 -0.042 0.000 1.090 73 A HN 0.742 nan 8.150 nan 0.000 0.479 74 V N 1.604 121.487 119.914 -0.052 0.000 2.328 74 V HA 0.477 4.596 4.120 -0.000 0.000 0.278 74 V C 1.342 177.440 176.094 0.006 0.000 1.021 74 V CA 0.288 62.558 62.300 -0.050 0.000 0.838 74 V CB 0.753 32.510 31.823 -0.110 0.000 0.999 74 V HN 0.784 nan 8.190 nan 0.000 0.447 75 K N 2.861 123.278 120.400 0.028 0.000 2.155 75 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 75 K C 0.771 177.444 176.600 0.121 0.000 1.052 75 K CA 1.291 57.630 56.287 0.088 0.000 0.948 75 K CB -0.036 32.506 32.500 0.070 0.000 0.728 75 K HN 0.704 nan 8.250 nan 0.000 0.448 76 D N -0.112 120.309 120.400 0.034 0.000 2.359 76 D HA 0.197 4.837 4.640 -0.000 0.000 0.230 76 D C -1.879 174.354 176.300 -0.111 0.000 1.118 76 D CA -2.694 51.293 54.000 -0.022 0.000 0.844 76 D CB 1.854 42.636 40.800 -0.029 0.000 1.059 76 D HN -0.017 nan 8.370 nan 0.000 0.493 77 P HA -0.151 nan 4.420 nan 0.000 0.219 77 P C 1.118 178.305 177.300 -0.189 0.000 1.146 77 P CA 1.223 64.147 63.100 -0.294 0.000 0.808 77 P CB 0.058 31.262 31.700 -0.827 0.000 0.779 78 K N 0.748 121.034 120.400 -0.189 0.000 2.280 78 K HA -0.150 4.170 4.320 -0.000 0.000 0.202 78 K C 1.729 178.286 176.600 -0.071 0.000 1.047 78 K CA 1.453 57.678 56.287 -0.103 0.000 0.942 78 K CB -1.307 31.139 32.500 -0.091 0.000 0.739 78 K HN 0.405 nan 8.250 nan 0.000 0.457 79 E N -0.750 119.393 120.200 -0.095 0.000 2.481 79 E HA 0.226 4.576 4.350 -0.000 0.000 0.198 79 E C -0.380 176.119 176.600 -0.167 0.000 1.027 79 E CA -0.431 55.907 56.400 -0.103 0.000 0.900 79 E CB 0.203 29.851 29.700 -0.086 0.000 0.993 79 E HN 0.572 nan 8.360 nan 0.000 0.482 80 I N 3.874 124.299 120.570 -0.242 0.000 2.471 80 I HA 0.071 4.241 4.170 -0.000 0.000 0.286 80 I C -2.006 173.797 176.117 -0.524 0.000 1.079 80 I CA -1.831 59.165 61.300 -0.506 0.000 1.398 80 I CB 0.532 38.008 38.000 -0.872 0.000 1.403 80 I HN -0.208 nan 8.210 nan 0.000 0.530 81 P HA 0.088 nan 4.420 nan 0.000 0.226 81 P C 0.162 177.362 177.300 -0.167 0.000 1.832 81 P CA -0.287 62.684 63.100 -0.215 0.000 1.092 81 P CB -0.085 31.527 31.700 -0.147 0.000 1.873 82 W N 2.263 123.567 121.300 0.006 0.000 2.355 82 W HA -0.146 4.514 4.660 -0.000 0.000 0.309 82 W C 2.487 179.008 176.519 0.003 0.000 1.206 82 W CA 1.028 58.375 57.345 0.003 0.000 1.284 82 W CB -1.063 28.402 29.460 0.009 0.000 1.145 82 W HN 0.224 nan 8.180 nan 0.000 0.502 83 A N 0.783 123.743 122.820 0.234 0.000 1.972 83 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 83 A C 1.850 179.488 177.584 0.090 0.000 1.169 83 A CA 2.483 54.602 52.037 0.137 0.000 0.635 83 A CB -1.345 17.715 19.000 0.099 0.000 0.810 83 A HN 0.359 nan 8.150 nan 0.000 0.446 84 E N -0.517 119.721 120.200 0.063 0.000 2.204 84 E HA 0.119 4.469 4.350 -0.000 0.000 0.195 84 E C 1.950 178.580 176.600 0.049 0.000 0.990 84 E CA 1.592 58.014 56.400 0.037 0.000 0.821 84 E CB -0.860 28.842 29.700 0.004 0.000 0.750 84 E HN 1.014 nan 8.360 nan 0.000 0.477 85 A N -1.118 121.745 122.820 0.071 0.000 2.251 85 A HA 0.493 4.813 4.320 -0.000 0.000 0.209 85 A C 2.211 179.857 177.584 0.104 0.000 1.187 85 A CA 1.177 53.267 52.037 0.088 0.000 0.823 85 A CB -0.330 18.730 19.000 0.101 0.000 0.846 85 A HN 1.531 nan 8.150 nan 0.000 0.486 86 G N -1.272 107.589 108.800 0.102 0.000 2.136 86 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.242 86 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.242 86 G C 0.103 175.058 174.900 0.093 0.000 0.989 86 G CA 0.147 45.298 45.100 0.085 0.000 0.682 86 G HN 0.749 nan 8.290 nan 0.000 0.522 87 V N 0.527 120.525 119.914 0.141 0.000 2.432 87 V HA 0.593 4.713 4.120 -0.000 0.000 0.271 87 V C 1.504 177.622 176.094 0.040 0.000 1.046 87 V CA 0.955 63.322 62.300 0.112 0.000 0.945 87 V CB 1.304 33.270 31.823 0.239 0.000 0.992 87 V HN 0.549 nan 8.190 nan 0.000 0.471 88 G N 3.823 112.609 108.800 -0.024 0.000 2.781 88 G HA2 0.233 4.193 3.960 -0.000 0.000 0.208 88 G HA3 0.233 4.193 3.960 -0.000 0.000 0.208 88 G C 0.136 174.967 174.900 -0.116 0.000 1.099 88 G CA 0.179 45.249 45.100 -0.049 0.000 0.776 88 G HN 0.505 nan 8.290 nan 0.000 0.532 89 V N 1.688 121.508 119.914 -0.157 0.000 2.407 89 V HA 0.463 4.583 4.120 -0.000 0.000 0.291 89 V C -0.631 175.259 176.094 -0.339 0.000 1.018 89 V CA -0.745 61.439 62.300 -0.193 0.000 0.842 89 V CB 1.831 33.584 31.823 -0.116 0.000 0.996 89 V HN -0.065 nan 8.190 nan 0.000 0.426 90 V N 6.421 126.049 119.914 -0.477 0.000 2.398 90 V HA 0.469 4.589 4.120 -0.000 0.000 0.286 90 V C 0.012 175.872 176.094 -0.390 0.000 1.026 90 V CA -0.459 61.419 62.300 -0.703 0.000 0.868 90 V CB 1.846 32.926 31.823 -1.240 0.000 0.982 90 V HN 0.693 nan 8.190 nan 0.000 0.443 91 I N 4.118 124.528 120.570 -0.266 0.000 2.301 91 I HA 0.260 4.430 4.170 -0.000 0.000 0.292 91 I C 0.239 176.326 176.117 -0.051 0.000 1.046 91 I CA -0.128 61.109 61.300 -0.106 0.000 1.282 91 I CB 0.960 38.944 38.000 -0.026 0.000 1.409 91 I HN 0.568 nan 8.210 nan 0.000 0.484 92 E N 5.564 125.768 120.200 0.007 0.000 1.986 92 E HA 0.201 4.551 4.350 -0.000 0.000 0.264 92 E C -0.078 176.626 176.600 0.173 0.000 1.023 92 E CA -0.409 56.073 56.400 0.136 0.000 0.834 92 E CB 0.467 30.294 29.700 0.211 0.000 1.111 92 E HN 0.520 nan 8.360 nan 0.000 0.417 93 S N 1.263 117.073 115.700 0.183 0.000 2.711 93 S HA 0.040 4.510 4.470 -0.000 0.000 0.247 93 S C 1.092 175.785 174.600 0.155 0.000 1.079 93 S CA 0.041 58.339 58.200 0.162 0.000 1.050 93 S CB -0.073 63.219 63.200 0.154 0.000 0.885 93 S HN 0.430 nan 8.310 nan 0.000 0.498 94 T N -2.093 112.564 114.554 0.172 0.000 3.014 94 T HA 0.385 4.735 4.350 -0.000 0.000 0.263 94 T C 1.864 176.571 174.700 0.012 0.000 1.078 94 T CA 1.095 63.257 62.100 0.105 0.000 1.135 94 T CB -0.595 68.336 68.868 0.106 0.000 0.895 94 T HN 1.294 nan 8.240 nan 0.000 0.480 95 G N 0.570 109.376 108.800 0.011 0.000 2.199 95 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 95 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 95 G C 0.901 175.735 174.900 -0.111 0.000 0.982 95 G CA 0.559 45.643 45.100 -0.027 0.000 0.632 95 G HN 1.521 nan 8.290 nan 0.000 0.529 96 V N -3.354 116.396 119.914 -0.275 0.000 3.528 96 V HA 0.698 4.818 4.120 -0.000 0.000 0.294 96 V C 0.796 176.545 176.094 -0.574 0.000 1.404 96 V CA 0.416 62.431 62.300 -0.475 0.000 1.065 96 V CB -0.313 31.123 31.823 -0.644 0.000 0.904 96 V HN 0.360 nan 8.190 nan 0.000 0.435 97 F N 1.780 121.768 119.950 0.063 0.000 2.761 97 F HA 0.421 4.948 4.527 -0.000 0.000 0.367 97 F C 1.656 177.496 175.800 0.066 0.000 1.386 97 F CA -0.065 57.971 58.000 0.059 0.000 1.177 97 F CB 0.168 39.212 39.000 0.073 0.000 1.092 97 F HN 0.161 nan 8.300 nan 0.000 0.517 98 T N -4.523 110.122 114.554 0.153 0.000 3.081 98 T HA 0.046 4.396 4.350 -0.000 0.000 0.255 98 T C 0.386 175.146 174.700 0.100 0.000 1.113 98 T CA 0.084 62.253 62.100 0.115 0.000 1.082 98 T CB -0.154 68.754 68.868 0.067 0.000 0.939 98 T HN -0.093 nan 8.240 nan 0.000 0.506 99 D N 1.752 122.214 120.400 0.104 0.000 2.383 99 D HA 0.502 5.142 4.640 -0.000 0.000 0.252 99 D C 1.272 177.631 176.300 0.098 0.000 1.166 99 D CA 0.082 54.135 54.000 0.087 0.000 0.879 99 D CB 1.454 42.301 40.800 0.079 0.000 1.164 99 D HN 0.274 nan 8.370 nan 0.000 0.462 100 A N 3.656 126.522 122.820 0.078 0.000 1.978 100 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 100 A C 1.745 179.367 177.584 0.064 0.000 1.170 100 A CA 1.604 53.686 52.037 0.076 0.000 0.636 100 A CB -0.263 18.776 19.000 0.066 0.000 0.810 100 A HN 0.698 nan 8.150 nan 0.000 0.448 101 D N 0.024 120.457 120.400 0.055 0.000 2.178 101 D HA -0.190 4.450 4.640 -0.000 0.000 0.201 101 D C 1.606 177.923 176.300 0.028 0.000 0.980 101 D CA 1.566 55.589 54.000 0.039 0.000 0.842 101 D CB -0.349 40.472 40.800 0.036 0.000 0.948 101 D HN 0.514 nan 8.370 nan 0.000 0.472 102 K N 0.414 120.847 120.400 0.054 0.000 2.098 102 K HA 0.167 4.487 4.320 -0.000 0.000 0.203 102 K C 2.393 178.956 176.600 -0.061 0.000 1.051 102 K CA 0.909 57.219 56.287 0.039 0.000 0.957 102 K CB -0.072 32.552 32.500 0.207 0.000 0.738 102 K HN 0.133 nan 8.250 nan 0.000 0.447 103 A N 1.834 124.676 122.820 0.037 0.000 2.019 103 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 103 A C 1.701 179.286 177.584 0.002 0.000 1.164 103 A CA 1.365 53.430 52.037 0.046 0.000 0.644 103 A CB -0.271 18.823 19.000 0.157 0.000 0.805 103 A HN 0.170 nan 8.150 nan 0.000 0.449 104 K N -0.135 120.265 120.400 0.001 0.000 2.442 104 K HA 0.041 4.361 4.320 -0.000 0.000 0.198 104 K C 1.990 178.567 176.600 -0.039 0.000 1.042 104 K CA 0.597 56.890 56.287 0.010 0.000 0.958 104 K CB -0.244 32.269 32.500 0.022 0.000 0.766 104 K HN 0.476 nan 8.250 nan 0.000 0.474 105 A N 1.138 123.869 122.820 -0.148 0.000 1.978 105 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 105 A C 1.527 179.038 177.584 -0.121 0.000 1.170 105 A CA 1.358 53.280 52.037 -0.192 0.000 0.636 105 A CB -0.581 18.210 19.000 -0.349 0.000 0.810 105 A HN 0.306 nan 8.150 nan 0.000 0.448 106 H N -0.036 119.058 119.070 0.040 0.000 2.456 106 H HA -0.041 4.515 4.556 -0.000 0.000 0.296 106 H C 1.923 177.321 175.328 0.117 0.000 1.079 106 H CA 1.467 57.606 56.048 0.151 0.000 1.322 106 H CB -0.327 29.436 29.762 0.002 0.000 1.388 106 H HN 0.494 nan 8.280 nan 0.000 0.538 107 L N 0.429 121.737 121.223 0.141 0.000 2.141 107 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 107 L C 2.313 179.232 176.870 0.081 0.000 1.094 107 L CA 0.971 55.861 54.840 0.083 0.000 0.763 107 L CB -0.344 41.736 42.059 0.035 0.000 0.908 107 L HN 0.224 nan 8.230 nan 0.000 0.437 108 E N 0.523 120.767 120.200 0.072 0.000 2.110 108 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 108 E C 2.104 178.751 176.600 0.079 0.000 0.988 108 E CA 1.182 57.613 56.400 0.051 0.000 0.804 108 E CB -0.201 29.509 29.700 0.017 0.000 0.745 108 E HN 0.573 nan 8.360 nan 0.000 0.458 109 G N -0.396 108.497 108.800 0.156 0.000 2.920 109 G HA2 0.140 4.100 3.960 -0.000 0.000 0.208 109 G HA3 0.140 4.100 3.960 -0.000 0.000 0.208 109 G C 1.003 176.033 174.900 0.217 0.000 1.159 109 G CA 0.376 45.583 45.100 0.178 0.000 0.784 109 G HN 0.403 nan 8.290 nan 0.000 0.535 110 G N -1.389 107.517 108.800 0.176 0.000 2.179 110 G HA2 0.139 4.099 3.960 -0.000 0.000 0.220 110 G HA3 0.139 4.099 3.960 -0.000 0.000 0.220 110 G C 0.604 175.567 174.900 0.105 0.000 0.990 110 G CA 0.172 45.346 45.100 0.122 0.000 0.646 110 G HN 1.283 nan 8.290 nan 0.000 0.517 111 A N -0.182 122.706 122.820 0.113 0.000 2.466 111 A HA 0.667 4.987 4.320 -0.000 0.000 0.238 111 A C 1.375 178.944 177.584 -0.026 0.000 1.074 111 A CA 1.954 53.970 52.037 -0.035 0.000 0.774 111 A CB 0.427 19.283 19.000 -0.239 0.000 1.015 111 A HN 1.688 nan 8.150 nan 0.000 0.498 112 K N 0.868 121.241 120.400 -0.044 0.000 2.365 112 K HA 0.228 4.548 4.320 -0.000 0.000 0.195 112 K C 0.551 177.157 176.600 0.011 0.000 1.079 112 K CA 0.929 57.199 56.287 -0.029 0.000 0.979 112 K CB 0.202 32.695 32.500 -0.011 0.000 0.929 112 K HN 0.652 nan 8.250 nan 0.000 0.523 113 K N 0.261 120.659 120.400 -0.004 0.000 2.464 113 K HA 0.618 4.938 4.320 -0.000 0.000 0.253 113 K C -1.577 174.990 176.600 -0.055 0.000 0.933 113 K CA -0.882 55.426 56.287 0.036 0.000 0.801 113 K CB 2.153 34.683 32.500 0.050 0.000 1.271 113 K HN -0.001 nan 8.250 nan 0.000 0.430 114 V N 3.621 123.529 119.914 -0.010 0.000 2.531 114 V HA 0.472 4.592 4.120 -0.000 0.000 0.301 114 V C -0.181 175.902 176.094 -0.018 0.000 1.034 114 V CA -0.832 61.438 62.300 -0.048 0.000 0.865 114 V CB 1.719 33.569 31.823 0.045 0.000 0.995 114 V HN 0.613 nan 8.190 nan 0.000 0.424 115 I N 5.780 126.316 120.570 -0.056 0.000 2.306 115 I HA 0.410 4.580 4.170 -0.000 0.000 0.288 115 I C -0.222 175.903 176.117 0.014 0.000 1.036 115 I CA -0.187 61.092 61.300 -0.034 0.000 1.221 115 I CB 1.150 39.105 38.000 -0.076 0.000 1.385 115 I HN 0.457 nan 8.210 nan 0.000 0.472 116 I N 5.691 126.293 120.570 0.054 0.000 2.396 116 I HA 0.061 4.231 4.170 -0.000 0.000 0.289 116 I C 1.117 177.305 176.117 0.118 0.000 1.056 116 I CA -0.097 61.261 61.300 0.098 0.000 1.365 116 I CB 1.088 39.152 38.000 0.105 0.000 1.407 116 I HN 0.588 nan 8.210 nan 0.000 0.509 117 T N 3.184 117.831 114.554 0.155 0.000 3.341 117 T HA 0.678 5.028 4.350 -0.000 0.000 0.234 117 T C -0.026 174.815 174.700 0.234 0.000 0.890 117 T CA -0.438 61.822 62.100 0.268 0.000 0.952 117 T CB -0.322 68.723 68.868 0.295 0.000 1.146 117 T HN 0.729 nan 8.240 nan 0.000 0.591 118 A N 1.172 124.093 122.820 0.167 0.000 2.544 118 A HA 0.710 5.030 4.320 -0.000 0.000 0.291 118 A C -3.228 174.399 177.584 0.071 0.000 1.055 118 A CA -1.646 50.433 52.037 0.070 0.000 0.651 118 A CB 0.293 19.318 19.000 0.042 0.000 1.296 118 A HN 0.232 nan 8.150 nan 0.000 0.431 119 P HA 0.415 nan 4.420 nan 0.000 0.266 119 P C -0.244 177.080 177.300 0.039 0.000 1.195 119 P CA 0.670 63.791 63.100 0.035 0.000 0.768 119 P CB 0.852 32.561 31.700 0.014 0.000 0.838 120 A N 1.456 124.300 122.820 0.040 0.000 2.435 120 A HA 0.859 5.179 4.320 -0.000 0.000 0.296 120 A C -0.621 176.985 177.584 0.036 0.000 1.147 120 A CA -0.567 51.497 52.037 0.046 0.000 0.775 120 A CB 1.154 20.187 19.000 0.055 0.000 1.340 120 A HN 0.430 nan 8.150 nan 0.000 0.427 121 K N -0.536 119.888 120.400 0.040 0.000 2.345 121 K HA 0.628 4.948 4.320 -0.000 0.000 0.255 121 K C 0.802 177.425 176.600 0.038 0.000 0.934 121 K CA -0.071 56.236 56.287 0.034 0.000 0.801 121 K CB 0.894 33.413 32.500 0.031 0.000 1.137 121 K HN 2.707 nan 8.250 nan 0.000 0.424 122 G N 1.025 109.845 108.800 0.033 0.000 2.162 122 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 122 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 122 G C 0.342 175.266 174.900 0.040 0.000 0.976 122 G CA 0.450 45.571 45.100 0.036 0.000 0.655 122 G HN 1.315 nan 8.290 nan 0.000 0.533 123 E N 0.838 121.060 120.200 0.036 0.000 2.422 123 E HA 0.144 4.494 4.350 -0.000 0.000 0.260 123 E C 0.469 177.080 176.600 0.019 0.000 1.108 123 E CA 0.391 56.812 56.400 0.034 0.000 0.943 123 E CB 0.523 30.239 29.700 0.026 0.000 0.961 123 E HN 0.174 nan 8.360 nan 0.000 0.443 124 D N 0.956 121.368 120.400 0.020 0.000 2.149 124 D HA 0.134 4.774 4.640 -0.000 0.000 0.201 124 D C 0.623 176.830 176.300 -0.156 0.000 0.972 124 D CA 0.944 54.948 54.000 0.005 0.000 0.835 124 D CB 0.271 41.120 40.800 0.082 0.000 0.966 124 D HN 0.458 nan 8.370 nan 0.000 0.476 125 I N -0.765 119.689 120.570 -0.195 0.000 2.842 125 I HA 0.101 4.271 4.170 -0.000 0.000 0.297 125 I C -1.460 174.591 176.117 -0.111 0.000 1.380 125 I CA -0.297 60.848 61.300 -0.259 0.000 1.018 125 I CB 2.394 40.032 38.000 -0.603 0.000 1.311 125 I HN -0.343 nan 8.210 nan 0.000 0.439 126 T N 7.147 121.660 114.554 -0.069 0.000 2.771 126 T HA 0.624 4.974 4.350 -0.000 0.000 0.281 126 T C -0.453 174.238 174.700 -0.015 0.000 0.982 126 T CA -0.194 61.892 62.100 -0.023 0.000 0.978 126 T CB 0.791 69.660 68.868 0.001 0.000 0.930 126 T HN 0.261 nan 8.240 nan 0.000 0.447 127 I N 2.904 123.471 120.570 -0.005 0.000 2.474 127 I HA 0.478 4.648 4.170 -0.000 0.000 0.294 127 I C -0.616 175.513 176.117 0.020 0.000 1.005 127 I CA -1.071 60.235 61.300 0.010 0.000 1.113 127 I CB 2.081 40.078 38.000 -0.005 0.000 1.289 127 I HN 0.244 nan 8.210 nan 0.000 0.436 128 V N 6.560 126.498 119.914 0.040 0.000 2.378 128 V HA 0.328 4.448 4.120 -0.000 0.000 0.288 128 V C 0.339 176.471 176.094 0.063 0.000 1.016 128 V CA -0.760 61.565 62.300 0.041 0.000 0.840 128 V CB 1.445 33.299 31.823 0.051 0.000 0.994 128 V HN 0.606 nan 8.190 nan 0.000 0.431 129 M N 3.374 122.981 119.600 0.013 0.000 2.251 129 M HA 0.230 4.710 4.480 -0.000 0.000 0.343 129 M C 1.477 177.805 176.300 0.047 0.000 1.245 129 M CA 1.352 56.641 55.300 -0.019 0.000 1.061 129 M CB -0.379 32.126 32.600 -0.159 0.000 1.723 129 M HN 1.040 nan 8.290 nan 0.000 0.449 130 G N 2.471 111.378 108.800 0.178 0.000 2.241 130 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 130 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 130 G C 0.539 175.550 174.900 0.185 0.000 0.998 130 G CA 0.332 45.548 45.100 0.193 0.000 0.621 130 G HN 0.539 nan 8.290 nan 0.000 0.519 131 V N 0.752 120.764 119.914 0.165 0.000 2.854 131 V HA 0.232 4.352 4.120 -0.000 0.000 0.236 131 V C 1.475 177.588 176.094 0.031 0.000 1.157 131 V CA 1.724 64.069 62.300 0.075 0.000 1.187 131 V CB 0.317 32.175 31.823 0.057 0.000 0.949 131 V HN 0.697 nan 8.190 nan 0.000 0.488 132 N N 0.043 118.770 118.700 0.045 0.000 2.307 132 N HA -0.029 4.711 4.740 -0.000 0.000 0.248 132 N C 1.261 176.764 175.510 -0.012 0.000 1.322 132 N CA 0.054 53.096 53.050 -0.014 0.000 0.861 132 N CB -0.634 37.857 38.487 0.007 0.000 1.303 132 N HN 0.684 nan 8.380 nan 0.000 0.498 133 H N -0.786 118.297 119.070 0.023 0.000 2.489 133 H HA 0.013 4.569 4.556 -0.000 0.000 0.293 133 H C 1.241 176.619 175.328 0.083 0.000 1.066 133 H CA 1.564 57.633 56.048 0.034 0.000 1.305 133 H CB -0.446 29.315 29.762 -0.003 0.000 1.386 133 H HN 0.449 nan 8.280 nan 0.000 0.551 134 E N 1.785 121.753 120.200 -0.386 0.000 2.418 134 E HA 0.216 4.566 4.350 -0.000 0.000 0.197 134 E C 2.275 178.862 176.600 -0.022 0.000 1.026 134 E CA 0.821 57.112 56.400 -0.180 0.000 0.862 134 E CB -0.495 29.059 29.700 -0.243 0.000 0.799 134 E HN 0.778 nan 8.360 nan 0.000 0.518 135 A N -0.664 122.165 122.820 0.016 0.000 2.167 135 A HA 0.215 4.535 4.320 -0.000 0.000 0.214 135 A C 1.107 178.806 177.584 0.192 0.000 1.151 135 A CA 0.146 52.228 52.037 0.075 0.000 0.735 135 A CB -0.535 18.500 19.000 0.058 0.000 0.802 135 A HN 0.635 nan 8.150 nan 0.000 0.467 136 Y N 1.204 121.564 120.300 0.099 0.000 2.632 136 Y HA 0.226 4.776 4.550 -0.000 0.000 0.329 136 Y C -0.396 175.579 175.900 0.125 0.000 1.174 136 Y CA -0.286 57.930 58.100 0.193 0.000 1.469 136 Y CB 0.337 38.865 38.460 0.114 0.000 1.242 136 Y HN 0.207 nan 8.280 nan 0.000 0.540 137 D N 9.391 129.446 120.400 -0.576 0.000 2.462 137 D HA 0.242 4.882 4.640 -0.000 0.000 0.245 137 D C -2.034 173.653 176.300 -1.022 0.000 1.122 137 D CA -2.623 50.916 54.000 -0.769 0.000 0.864 137 D CB 1.755 42.105 40.800 -0.750 0.000 1.098 137 D HN 0.326 nan 8.370 nan 0.000 0.541 138 P HA -0.134 nan 4.420 nan 0.000 0.222 138 P C 1.148 178.301 177.300 -0.245 0.000 1.147 138 P CA 0.725 63.515 63.100 -0.516 0.000 0.790 138 P CB 0.196 31.783 31.700 -0.188 0.000 0.780 139 S N -0.612 114.931 115.700 -0.261 0.000 2.453 139 S HA 0.015 4.485 4.470 -0.000 0.000 0.231 139 S C 1.927 176.438 174.600 -0.149 0.000 1.005 139 S CA 0.434 58.563 58.200 -0.119 0.000 0.949 139 S CB -0.508 62.621 63.200 -0.118 0.000 0.774 139 S HN 0.148 nan 8.310 nan 0.000 0.510 140 R N -0.697 119.533 120.500 -0.450 0.000 2.453 140 R HA 0.293 4.633 4.340 -0.000 0.000 0.233 140 R C -0.288 175.627 176.300 -0.642 0.000 0.895 140 R CA -0.003 55.815 56.100 -0.470 0.000 1.028 140 R CB 0.377 30.438 30.300 -0.398 0.000 1.255 140 R HN 0.512 nan 8.270 nan 0.000 0.571 141 H N 0.526 119.207 119.070 -0.649 0.000 2.661 141 H HA 0.246 4.802 4.556 -0.000 0.000 0.290 141 H C 0.123 175.273 175.328 -0.296 0.000 1.082 141 H CA -0.528 55.313 56.048 -0.344 0.000 1.234 141 H CB 0.755 30.478 29.762 -0.065 0.000 1.387 141 H HN 0.139 nan 8.280 nan 0.000 0.476 142 H N 2.030 121.229 119.070 0.215 0.000 2.695 142 H HA 0.137 4.693 4.556 -0.000 0.000 0.267 142 H C 0.287 175.680 175.328 0.108 0.000 0.973 142 H CA 0.228 56.362 56.048 0.144 0.000 1.223 142 H CB 1.396 31.211 29.762 0.088 0.000 1.442 142 H HN 0.421 nan 8.280 nan 0.000 0.478 143 I N 2.885 123.571 120.570 0.194 0.000 2.330 143 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 143 I C -0.170 175.996 176.117 0.081 0.000 1.025 143 I CA -0.414 60.961 61.300 0.123 0.000 1.197 143 I CB 0.611 38.679 38.000 0.114 0.000 1.358 143 I HN -0.019 nan 8.210 nan 0.000 0.467 144 I N 4.191 124.796 120.570 0.058 0.000 2.433 144 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 144 I C 0.421 176.547 176.117 0.015 0.000 1.001 144 I CA -0.457 60.854 61.300 0.019 0.000 1.119 144 I CB 2.157 40.151 38.000 -0.011 0.000 1.289 144 I HN 0.474 nan 8.210 nan 0.000 0.438 145 S N 3.364 119.072 115.700 0.013 0.000 2.508 145 S HA 0.282 4.752 4.470 -0.000 0.000 0.284 145 S C 0.388 175.004 174.600 0.028 0.000 1.192 145 S CA -0.476 57.745 58.200 0.036 0.000 1.070 145 S CB 0.810 64.036 63.200 0.043 0.000 1.004 145 S HN 0.641 nan 8.310 nan 0.000 0.493 146 N N 3.019 121.755 118.700 0.059 0.000 2.313 146 N HA 0.392 5.132 4.740 -0.000 0.000 0.207 146 N C 0.396 176.006 175.510 0.167 0.000 1.141 146 N CA 0.744 53.825 53.050 0.052 0.000 0.830 146 N CB -0.250 38.212 38.487 -0.041 0.000 1.008 146 N HN 0.987 nan 8.380 nan 0.000 0.481 147 A N -0.916 121.992 122.820 0.147 0.000 6.507 147 A HA -0.160 4.160 4.320 -0.000 0.000 0.242 147 A C 0.498 178.187 177.584 0.174 0.000 2.201 147 A CA 0.515 52.634 52.037 0.136 0.000 0.699 147 A CB -2.027 17.038 19.000 0.108 0.000 0.971 147 A HN 0.732 nan 8.150 nan 0.000 0.369 151 T N 3.049 117.576 114.554 -0.045 0.000 2.746 151 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 151 T C 1.812 176.510 174.700 -0.003 0.000 1.039 151 T CA 1.282 63.379 62.100 -0.005 0.000 1.142 151 T CB -0.345 68.539 68.868 0.027 0.000 0.866 151 T HN 0.338 nan 8.240 nan 0.000 0.444 152 N N 1.165 119.868 118.700 0.005 0.000 2.289 152 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 152 N C 2.213 177.684 175.510 -0.065 0.000 1.016 152 N CA 1.518 54.578 53.050 0.016 0.000 0.872 152 N CB -0.165 38.388 38.487 0.109 0.000 0.973 152 N HN 0.526 nan 8.380 nan 0.000 0.433 153 S N 0.537 116.088 115.700 -0.248 0.000 2.414 153 S HA 0.042 4.512 4.470 -0.000 0.000 0.227 153 S C 2.059 176.591 174.600 -0.113 0.000 1.022 153 S CA 0.351 58.361 58.200 -0.316 0.000 0.958 153 S CB -0.288 62.340 63.200 -0.955 0.000 0.797 153 S HN 0.187 nan 8.310 nan 0.000 0.493 154 L N 0.984 122.172 121.223 -0.059 0.000 2.145 154 L HA 0.246 4.586 4.340 -0.000 0.000 0.201 154 L C 3.216 180.130 176.870 0.073 0.000 1.075 154 L CA 0.860 55.737 54.840 0.061 0.000 0.773 154 L CB -0.831 41.330 42.059 0.171 0.000 0.936 154 L HN 0.423 nan 8.230 nan 0.000 0.451 155 A N 0.749 123.608 122.820 0.065 0.000 1.908 155 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 155 A C -0.120 177.486 177.584 0.036 0.000 1.181 155 A CA 1.632 53.704 52.037 0.058 0.000 0.627 155 A CB -1.735 17.300 19.000 0.059 0.000 0.818 155 A HN 0.259 nan 8.150 nan 0.000 0.445 156 P HA -0.104 nan 4.420 nan 0.000 0.215 156 P C 1.614 178.935 177.300 0.036 0.000 1.153 156 P CA 1.299 64.424 63.100 0.042 0.000 0.853 156 P CB -0.114 31.620 31.700 0.057 0.000 0.788 157 V N -0.944 118.993 119.914 0.038 0.000 2.358 157 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 157 V C 2.344 178.441 176.094 0.006 0.000 1.047 157 V CA 1.657 63.980 62.300 0.037 0.000 1.035 157 V CB -1.086 30.763 31.823 0.044 0.000 0.658 157 V HN 0.077 nan 8.190 nan 0.000 0.452 158 M N -0.092 119.492 119.600 -0.026 0.000 2.229 158 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 158 M C 2.128 178.392 176.300 -0.061 0.000 1.063 158 M CA 1.600 56.845 55.300 -0.092 0.000 1.114 158 M CB -1.250 31.245 32.600 -0.175 0.000 1.387 158 M HN 0.371 nan 8.290 nan 0.000 0.420 159 K N 0.523 120.905 120.400 -0.030 0.000 2.032 159 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 159 K C 1.847 178.425 176.600 -0.038 0.000 1.048 159 K CA 1.466 57.736 56.287 -0.027 0.000 0.927 159 K CB 0.042 32.537 32.500 -0.008 0.000 0.712 159 K HN 0.127 nan 8.250 nan 0.000 0.441 160 V N 1.839 121.739 119.914 -0.025 0.000 2.343 160 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 160 V C 2.358 178.413 176.094 -0.066 0.000 1.051 160 V CA 1.627 63.900 62.300 -0.044 0.000 1.036 160 V CB -0.375 31.444 31.823 -0.007 0.000 0.654 160 V HN 0.328 nan 8.190 nan 0.000 0.451 161 L N -0.130 121.100 121.223 0.012 0.000 2.046 161 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 161 L C 2.662 179.556 176.870 0.040 0.000 1.077 161 L CA 1.780 56.689 54.840 0.115 0.000 0.747 161 L CB -0.610 41.521 42.059 0.120 0.000 0.896 161 L HN 0.374 nan 8.230 nan 0.000 0.432 162 E N 0.907 121.092 120.200 -0.024 0.000 2.051 162 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 162 E C 1.966 178.523 176.600 -0.072 0.000 0.991 162 E CA 1.622 57.998 56.400 -0.038 0.000 0.799 162 E CB -0.012 29.658 29.700 -0.050 0.000 0.748 162 E HN 0.424 nan 8.360 nan 0.000 0.449 163 E N -0.644 119.491 120.200 -0.108 0.000 2.152 163 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 163 E C 1.862 178.328 176.600 -0.222 0.000 0.983 163 E CA 0.881 57.202 56.400 -0.132 0.000 0.818 163 E CB -0.072 29.561 29.700 -0.111 0.000 0.758 163 E HN 0.379 nan 8.360 nan 0.000 0.467 164 A N -0.277 122.300 122.820 -0.405 0.000 1.943 164 A HA 0.049 4.369 4.320 -0.000 0.000 0.213 164 A C 1.452 178.568 177.584 -0.780 0.000 1.181 164 A CA 0.701 52.281 52.037 -0.763 0.000 0.653 164 A CB -0.018 18.184 19.000 -1.330 0.000 0.833 164 A HN 0.212 nan 8.150 nan 0.000 0.451 165 F N -1.594 118.341 119.950 -0.024 0.000 2.784 165 F HA 0.454 4.981 4.527 -0.000 0.000 0.316 165 F C 1.130 176.914 175.800 -0.027 0.000 1.026 165 F CA 0.299 58.285 58.000 -0.023 0.000 1.188 165 F CB 0.447 39.432 39.000 -0.024 0.000 0.999 165 F HN 0.355 nan 8.300 nan 0.000 0.605 166 G N 1.787 110.652 108.800 0.108 0.000 3.019 166 G HA2 0.005 3.965 3.960 -0.000 0.000 0.686 166 G HA3 0.005 3.965 3.960 -0.000 0.000 0.686 166 G C -1.318 173.615 174.900 0.055 0.000 1.056 166 G CA -0.950 44.183 45.100 0.054 0.000 0.774 166 G HN 0.085 nan 8.290 nan 0.000 0.583 167 V N 3.216 123.133 119.914 0.006 0.000 2.378 167 V HA 0.432 4.552 4.120 -0.000 0.000 0.288 167 V C 1.279 177.356 176.094 -0.029 0.000 1.016 167 V CA 0.333 62.618 62.300 -0.024 0.000 0.840 167 V CB 1.499 33.274 31.823 -0.081 0.000 0.994 167 V HN 1.018 nan 8.190 nan 0.000 0.431 168 E N 4.657 124.844 120.200 -0.021 0.000 2.051 168 E HA 0.015 4.365 4.350 -0.000 0.000 0.189 168 E C 0.470 177.060 176.600 -0.016 0.000 0.979 168 E CA 0.933 57.325 56.400 -0.014 0.000 0.803 168 E CB 0.419 30.115 29.700 -0.007 0.000 0.761 168 E HN 0.791 nan 8.360 nan 0.000 0.451 169 K N -1.844 118.542 120.400 -0.024 0.000 2.658 169 K HA 0.697 5.017 4.320 -0.000 0.000 0.293 169 K C -1.728 174.861 176.600 -0.018 0.000 1.026 169 K CA -0.755 55.526 56.287 -0.009 0.000 0.871 169 K CB 1.485 33.999 32.500 0.023 0.000 1.524 169 K HN 0.021 nan 8.250 nan 0.000 0.400 170 A N 0.908 123.755 122.820 0.045 0.000 2.604 170 A HA 0.754 5.074 4.320 -0.000 0.000 0.295 170 A C -1.843 175.937 177.584 0.326 0.000 1.067 170 A CA -0.873 51.218 52.037 0.090 0.000 0.683 170 A CB 1.408 20.315 19.000 -0.154 0.000 1.281 170 A HN 0.536 nan 8.150 nan 0.000 0.407 171 L N 0.827 122.195 121.223 0.242 0.000 2.350 171 L HA 0.895 5.235 4.340 -0.000 0.000 0.260 171 L C -0.512 176.448 176.870 0.150 0.000 1.015 171 L CA -0.895 54.053 54.840 0.179 0.000 0.821 171 L CB 2.364 44.464 42.059 0.068 0.000 1.370 171 L HN 0.994 nan 8.230 nan 0.000 0.416 172 M N -0.463 119.158 119.600 0.035 0.000 2.622 172 M HA 0.747 5.227 4.480 -0.000 0.000 0.276 172 M C -1.151 175.120 176.300 -0.049 0.000 1.265 172 M CA -0.356 54.944 55.300 -0.000 0.000 0.850 172 M CB 2.024 34.651 32.600 0.045 0.000 1.720 172 M HN 0.227 nan 8.290 nan 0.000 0.465 173 T N 0.502 115.029 114.554 -0.045 0.000 2.893 173 T HA 0.703 5.053 4.350 -0.000 0.000 0.293 173 T C -1.208 173.495 174.700 0.006 0.000 1.027 173 T CA -0.600 61.486 62.100 -0.023 0.000 0.988 173 T CB 1.809 70.667 68.868 -0.015 0.000 1.043 173 T HN 0.862 nan 8.240 nan 0.000 0.461 174 T N 2.119 116.704 114.554 0.052 0.000 2.771 174 T HA 0.545 4.895 4.350 -0.000 0.000 0.281 174 T C -0.596 174.172 174.700 0.112 0.000 0.982 174 T CA -0.504 61.670 62.100 0.124 0.000 0.978 174 T CB 0.361 69.385 68.868 0.260 0.000 0.930 174 T HN 0.326 nan 8.240 nan 0.000 0.447 175 V N 7.473 127.431 119.914 0.074 0.000 2.348 175 V HA 0.402 4.522 4.120 -0.000 0.000 0.270 175 V C 0.009 176.127 176.094 0.041 0.000 1.037 175 V CA -0.661 61.671 62.300 0.054 0.000 0.872 175 V CB 0.550 32.384 31.823 0.018 0.000 1.002 175 V HN 0.828 nan 8.190 nan 0.000 0.464 176 H N 2.841 121.891 119.070 -0.033 0.000 2.679 176 H HA 0.445 5.001 4.556 -0.000 0.000 0.360 176 H C -0.181 175.105 175.328 -0.070 0.000 1.105 176 H CA -0.443 55.568 56.048 -0.063 0.000 1.196 176 H CB 2.316 32.072 29.762 -0.011 0.000 1.636 176 H HN 0.584 nan 8.280 nan 0.000 0.531 177 S N 3.201 118.897 115.700 -0.007 0.000 2.566 177 S HA 0.015 4.485 4.470 -0.000 0.000 0.280 177 S C -0.286 174.376 174.600 0.104 0.000 1.343 177 S CA -0.251 57.902 58.200 -0.079 0.000 1.036 177 S CB -0.119 62.947 63.200 -0.223 0.000 0.866 177 S HN 0.441 nan 8.310 nan 0.000 0.526 178 Y N 0.565 120.925 120.300 0.100 0.000 2.426 178 Y HA 0.509 5.059 4.550 -0.000 0.000 0.344 178 Y C 0.782 176.724 175.900 0.071 0.000 1.256 178 Y CA -0.881 57.256 58.100 0.062 0.000 1.451 178 Y CB -0.471 38.002 38.460 0.022 0.000 1.342 178 Y HN 0.616 nan 8.280 nan 0.000 0.600 179 T N -2.129 112.592 114.554 0.278 0.000 2.831 179 T HA 0.319 4.669 4.350 -0.000 0.000 0.287 179 T C 0.265 175.052 174.700 0.145 0.000 1.070 179 T CA -1.050 61.164 62.100 0.191 0.000 1.010 179 T CB 1.266 70.200 68.868 0.111 0.000 1.264 179 T HN 0.577 nan 8.240 nan 0.000 0.532 180 N N 1.272 120.038 118.700 0.110 0.000 2.550 180 N HA -0.054 4.686 4.740 -0.000 0.000 0.186 180 N C 1.223 176.773 175.510 0.066 0.000 1.110 180 N CA 0.809 53.907 53.050 0.079 0.000 0.912 180 N CB -0.274 38.257 38.487 0.072 0.000 0.968 180 N HN 0.778 nan 8.380 nan 0.000 0.448 181 D N -0.770 119.671 120.400 0.069 0.000 2.363 181 D HA -0.072 4.568 4.640 -0.000 0.000 0.226 181 D C 0.432 176.799 176.300 0.111 0.000 1.020 181 D CA 0.389 54.448 54.000 0.100 0.000 0.892 181 D CB 0.186 41.037 40.800 0.084 0.000 0.900 181 D HN 0.248 nan 8.370 nan 0.000 0.531 182 Q N -0.364 119.456 119.800 0.032 0.000 2.207 182 Q HA 0.472 4.812 4.340 -0.000 0.000 0.237 182 Q C -0.179 175.800 176.000 -0.034 0.000 0.998 182 Q CA -0.914 54.859 55.803 -0.051 0.000 0.951 182 Q CB 1.411 30.119 28.738 -0.051 0.000 1.213 182 Q HN -0.097 nan 8.270 nan 0.000 0.499 183 R N 1.038 121.491 120.500 -0.078 0.000 2.589 183 R HA 0.218 4.558 4.340 -0.000 0.000 0.293 183 R C 0.501 176.738 176.300 -0.105 0.000 0.963 183 R CA -0.515 55.551 56.100 -0.057 0.000 0.905 183 R CB 1.119 31.398 30.300 -0.036 0.000 1.144 183 R HN 0.545 nan 8.270 nan 0.000 0.459 184 L N 2.039 123.203 121.223 -0.097 0.000 2.072 184 L HA 0.132 4.472 4.340 -0.000 0.000 0.205 184 L C 0.202 177.014 176.870 -0.098 0.000 1.079 184 L CA 1.926 56.689 54.840 -0.127 0.000 0.752 184 L CB 0.089 42.090 42.059 -0.098 0.000 0.906 184 L HN 0.441 nan 8.230 nan 0.000 0.436 185 L N -1.175 120.010 121.223 -0.063 0.000 2.283 185 L HA 0.360 4.700 4.340 -0.000 0.000 0.259 185 L C -0.697 176.152 176.870 -0.036 0.000 1.027 185 L CA -1.368 53.444 54.840 -0.047 0.000 0.828 185 L CB 1.174 43.213 42.059 -0.034 0.000 1.380 185 L HN -0.232 nan 8.230 nan 0.000 0.425 186 D N 2.170 122.553 120.400 -0.029 0.000 2.531 186 D HA 0.357 4.997 4.640 -0.000 0.000 0.239 186 D C -0.667 175.627 176.300 -0.010 0.000 1.144 186 D CA 0.658 54.646 54.000 -0.021 0.000 0.869 186 D CB 0.716 41.507 40.800 -0.016 0.000 1.160 186 D HN 0.105 nan 8.370 nan 0.000 0.484 187 L N 3.993 125.216 121.223 0.001 0.000 2.556 187 L HA 0.372 4.712 4.340 -0.000 0.000 0.257 187 L C -2.658 174.236 176.870 0.039 0.000 0.955 187 L CA -1.753 53.096 54.840 0.015 0.000 0.850 187 L CB 2.280 44.348 42.059 0.015 0.000 1.398 187 L HN 0.097 nan 8.230 nan 0.000 0.412 188 P HA 0.158 nan 4.420 nan 0.000 0.264 188 P C -1.473 175.889 177.300 0.104 0.000 1.179 188 P CA 0.506 63.636 63.100 0.050 0.000 0.763 188 P CB 0.179 31.891 31.700 0.021 0.000 0.806 189 H N 1.101 120.162 119.070 -0.015 0.000 3.079 189 H HA 0.308 4.864 4.556 -0.000 0.000 0.356 189 H C 0.905 176.223 175.328 -0.015 0.000 1.221 189 H CA -0.231 55.807 56.048 -0.017 0.000 1.185 189 H CB 1.544 31.295 29.762 -0.018 0.000 1.882 189 H HN 0.222 nan 8.280 nan 0.000 0.543 190 K N 1.936 122.275 120.400 -0.103 0.000 2.209 190 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 190 K C 0.573 177.249 176.600 0.127 0.000 1.048 190 K CA 1.838 58.120 56.287 -0.007 0.000 0.940 190 K CB -0.129 32.316 32.500 -0.091 0.000 0.729 190 K HN 0.539 nan 8.250 nan 0.000 0.451 191 D N 0.144 120.765 120.400 0.369 0.000 2.373 191 D HA 0.242 4.882 4.640 -0.000 0.000 0.227 191 D C 0.882 177.245 176.300 0.105 0.000 1.091 191 D CA -0.552 53.572 54.000 0.206 0.000 0.840 191 D CB 0.902 41.807 40.800 0.175 0.000 1.060 191 D HN 0.187 nan 8.370 nan 0.000 0.502 192 L N 3.547 124.800 121.223 0.049 0.000 2.265 192 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 192 L C 2.404 179.261 176.870 -0.021 0.000 1.117 192 L CA 0.596 55.447 54.840 0.018 0.000 0.782 192 L CB -0.114 41.953 42.059 0.013 0.000 0.914 192 L HN 0.293 nan 8.230 nan 0.000 0.441 193 R N 0.312 120.788 120.500 -0.039 0.000 2.062 193 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 193 R C 2.135 178.362 176.300 -0.121 0.000 1.128 193 R CA 0.999 57.061 56.100 -0.063 0.000 0.960 193 R CB -0.454 29.814 30.300 -0.052 0.000 0.855 193 R HN 0.367 nan 8.270 nan 0.000 0.432 194 R N 0.757 121.123 120.500 -0.223 0.000 2.316 194 R HA 0.089 4.429 4.340 -0.000 0.000 0.202 194 R C 1.964 178.004 176.300 -0.433 0.000 1.029 194 R CA 0.615 56.468 56.100 -0.412 0.000 1.018 194 R CB -0.121 29.752 30.300 -0.711 0.000 0.888 194 R HN 0.177 nan 8.270 nan 0.000 0.471 195 A N 1.210 123.892 122.820 -0.230 0.000 2.125 195 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 195 A C 0.713 178.259 177.584 -0.065 0.000 1.156 195 A CA 0.848 52.844 52.037 -0.069 0.000 0.671 195 A CB -0.008 18.999 19.000 0.011 0.000 0.794 195 A HN 0.026 nan 8.150 nan 0.000 0.459 196 R N -0.532 119.918 120.500 -0.083 0.000 2.500 196 R HA 0.545 4.884 4.340 -0.000 0.000 0.277 196 R C 0.148 176.407 176.300 -0.068 0.000 1.026 196 R CA -0.017 56.048 56.100 -0.058 0.000 1.058 196 R CB 0.209 30.482 30.300 -0.046 0.000 1.078 196 R HN 0.184 nan 8.270 nan 0.000 0.509 197 A N 1.496 124.282 122.820 -0.057 0.000 2.553 197 A HA 0.201 4.521 4.320 -0.000 0.000 0.258 197 A C 1.251 178.786 177.584 -0.082 0.000 1.069 197 A CA 0.754 52.749 52.037 -0.070 0.000 0.767 197 A CB -0.114 18.855 19.000 -0.052 0.000 0.997 197 A HN 0.846 nan 8.150 nan 0.000 0.512 198 A N 2.931 125.668 122.820 -0.139 0.000 1.970 198 A HA 0.306 4.626 4.320 -0.000 0.000 0.216 198 A C 2.009 179.536 177.584 -0.095 0.000 1.170 198 A CA 1.525 53.477 52.037 -0.142 0.000 0.645 198 A CB -0.252 18.584 19.000 -0.273 0.000 0.816 198 A HN 1.659 nan 8.150 nan 0.000 0.447 199 A N -0.291 122.436 122.820 -0.156 0.000 2.275 199 A HA 0.417 4.737 4.320 -0.000 0.000 0.212 199 A C 1.290 178.892 177.584 0.031 0.000 1.201 199 A CA 0.700 52.721 52.037 -0.026 0.000 0.843 199 A CB -0.567 18.379 19.000 -0.091 0.000 0.873 199 A HN 0.927 nan 8.150 nan 0.000 0.492 200 I N -4.930 115.643 120.570 0.005 0.000 3.817 200 I HA 0.445 4.615 4.170 -0.000 0.000 0.325 200 I C -0.790 175.335 176.117 0.013 0.000 1.550 200 I CA -0.527 60.780 61.300 0.011 0.000 1.100 200 I CB 0.270 38.268 38.000 -0.003 0.000 1.216 200 I HN -0.094 nan 8.210 nan 0.000 0.481 201 N N 1.551 120.264 118.700 0.022 0.000 2.277 201 N HA 0.556 5.296 4.740 -0.000 0.000 0.286 201 N C -1.181 174.350 175.510 0.035 0.000 1.140 201 N CA -0.452 52.609 53.050 0.019 0.000 0.799 201 N CB 3.183 41.671 38.487 0.002 0.000 1.596 201 N HN 0.074 nan 8.380 nan 0.000 0.473 202 I N 2.070 122.656 120.570 0.026 0.000 2.371 202 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 202 I C 0.030 176.156 176.117 0.015 0.000 1.028 202 I CA -0.172 61.145 61.300 0.028 0.000 1.345 202 I CB 0.697 38.711 38.000 0.023 0.000 1.407 202 I HN 0.256 nan 8.210 nan 0.000 0.501 203 I N 8.546 129.124 120.570 0.014 0.000 2.448 203 I HA 0.309 4.479 4.170 -0.000 0.000 0.281 203 I C -2.454 173.658 176.117 -0.009 0.000 1.027 203 I CA -2.046 59.251 61.300 -0.005 0.000 1.111 203 I CB 1.689 39.678 38.000 -0.018 0.000 1.236 203 I HN 0.218 nan 8.210 nan 0.000 0.452 204 P HA 0.154 nan 4.420 nan 0.000 0.271 204 P C -0.403 176.881 177.300 -0.026 0.000 1.216 204 P CA 0.079 63.171 63.100 -0.014 0.000 0.776 204 P CB 0.974 32.667 31.700 -0.011 0.000 0.881 205 T N 0.509 115.045 114.554 -0.030 0.000 2.889 205 T HA 0.456 4.806 4.350 -0.000 0.000 0.315 205 T C -0.637 174.040 174.700 -0.037 0.000 1.291 205 T CA -0.515 61.562 62.100 -0.038 0.000 1.028 205 T CB 0.578 69.412 68.868 -0.056 0.000 1.235 205 T HN 0.438 nan 8.240 nan 0.000 0.491 206 T N 1.117 115.652 114.554 -0.033 0.000 2.903 206 T HA 0.472 4.822 4.350 -0.000 0.000 0.314 206 T C 0.212 174.884 174.700 -0.046 0.000 1.078 206 T CA -0.305 61.773 62.100 -0.036 0.000 1.114 206 T CB 0.866 69.718 68.868 -0.027 0.000 0.987 206 T HN 0.704 nan 8.240 nan 0.000 0.548 207 T N 0.089 114.611 114.554 -0.054 0.000 2.952 207 T HA 0.582 4.932 4.350 -0.000 0.000 0.305 207 T C 0.969 175.625 174.700 -0.073 0.000 1.064 207 T CA -0.167 61.896 62.100 -0.062 0.000 1.008 207 T CB 1.141 69.971 68.868 -0.062 0.000 1.078 207 T HN 0.898 nan 8.240 nan 0.000 0.459 208 G N 1.716 110.478 108.800 -0.063 0.000 3.141 208 G HA2 0.386 4.346 3.960 -0.000 0.000 0.218 208 G HA3 0.386 4.346 3.960 -0.000 0.000 0.218 208 G C 1.398 176.247 174.900 -0.084 0.000 1.170 208 G CA 0.532 45.593 45.100 -0.065 0.000 0.769 208 G HN 0.926 nan 8.290 nan 0.000 0.546 209 A N 0.883 123.643 122.820 -0.099 0.000 1.969 209 A HA 0.348 4.668 4.320 -0.000 0.000 0.218 209 A C 2.668 180.154 177.584 -0.163 0.000 1.169 209 A CA 1.911 53.892 52.037 -0.094 0.000 0.635 209 A CB -0.373 18.586 19.000 -0.068 0.000 0.810 209 A HN 0.548 nan 8.150 nan 0.000 0.445 210 A N -0.059 122.555 122.820 -0.343 0.000 1.872 210 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 210 A C 2.070 179.442 177.584 -0.353 0.000 1.187 210 A CA 1.541 53.123 52.037 -0.759 0.000 0.614 210 A CB -0.404 17.748 19.000 -1.413 0.000 0.826 210 A HN 0.477 nan 8.150 nan 0.000 0.442 211 K N -0.121 120.154 120.400 -0.208 0.000 2.113 211 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 211 K C 2.099 178.699 176.600 0.001 0.000 1.047 211 K CA 1.286 57.541 56.287 -0.054 0.000 0.928 211 K CB -0.307 32.164 32.500 -0.048 0.000 0.716 211 K HN 0.448 nan 8.250 nan 0.000 0.446 212 A N 0.650 123.461 122.820 -0.016 0.000 2.066 212 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 212 A C 2.016 179.629 177.584 0.048 0.000 1.157 212 A CA 1.388 53.433 52.037 0.014 0.000 0.670 212 A CB -0.541 18.460 19.000 0.003 0.000 0.804 212 A HN 0.212 nan 8.150 nan 0.000 0.453 213 T N 0.444 115.048 114.554 0.084 0.000 2.881 213 T HA -0.050 4.300 4.350 -0.000 0.000 0.270 213 T C 2.093 176.870 174.700 0.128 0.000 1.068 213 T CA 1.262 63.449 62.100 0.145 0.000 1.131 213 T CB -0.324 68.728 68.868 0.307 0.000 0.871 213 T HN 0.594 nan 8.240 nan 0.000 0.479 214 A N 1.170 124.067 122.820 0.128 0.000 2.076 214 A HA 0.016 4.336 4.320 -0.000 0.000 0.220 214 A C 2.198 179.813 177.584 0.051 0.000 1.160 214 A CA 0.981 53.070 52.037 0.087 0.000 0.653 214 A CB -0.780 18.269 19.000 0.083 0.000 0.801 214 A HN 0.512 nan 8.150 nan 0.000 0.455 215 L N -0.458 120.792 121.223 0.045 0.000 2.083 215 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 215 L C 2.433 179.317 176.870 0.024 0.000 1.083 215 L CA 1.595 56.452 54.840 0.028 0.000 0.752 215 L CB -0.387 41.686 42.059 0.022 0.000 0.899 215 L HN 0.472 nan 8.230 nan 0.000 0.433 216 V N -4.227 115.707 119.914 0.033 0.000 3.565 216 V HA 0.191 4.311 4.120 -0.000 0.000 0.260 216 V C 0.834 176.943 176.094 0.024 0.000 1.231 216 V CA 0.062 62.379 62.300 0.028 0.000 1.100 216 V CB 0.234 32.078 31.823 0.036 0.000 0.807 216 V HN 0.202 nan 8.190 nan 0.000 0.454 217 L N 1.232 122.473 121.223 0.030 0.000 2.480 217 L HA 0.459 4.799 4.340 -0.000 0.000 0.253 217 L C -2.054 174.828 176.870 0.020 0.000 1.324 217 L CA -1.279 53.572 54.840 0.018 0.000 0.916 217 L CB 1.955 44.021 42.059 0.012 0.000 1.160 217 L HN 0.023 nan 8.230 nan 0.000 0.503 218 P HA -0.156 nan 4.420 nan 0.000 0.223 218 P C 1.580 178.888 177.300 0.014 0.000 1.144 218 P CA 1.018 64.128 63.100 0.018 0.000 0.783 218 P CB 0.207 31.915 31.700 0.012 0.000 0.771 219 S N -0.814 114.888 115.700 0.003 0.000 2.440 219 S HA -0.116 4.354 4.470 -0.000 0.000 0.238 219 S C 1.665 176.264 174.600 -0.002 0.000 1.010 219 S CA 0.999 59.196 58.200 -0.004 0.000 0.972 219 S CB -1.491 61.699 63.200 -0.017 0.000 0.774 219 S HN 0.161 nan 8.310 nan 0.000 0.501 220 L N 0.155 121.383 121.223 0.008 0.000 2.591 220 L HA 0.277 4.617 4.340 -0.000 0.000 0.228 220 L C 0.908 177.824 176.870 0.077 0.000 1.133 220 L CA -0.136 54.721 54.840 0.029 0.000 0.880 220 L CB -0.215 41.868 42.059 0.041 0.000 1.033 220 L HN 0.118 nan 8.230 nan 0.000 0.450 221 K N 1.154 121.587 120.400 0.055 0.000 2.472 221 K HA 0.166 4.486 4.320 -0.000 0.000 0.280 221 K C 1.124 177.755 176.600 0.050 0.000 1.028 221 K CA 0.984 57.303 56.287 0.054 0.000 1.045 221 K CB 0.142 32.663 32.500 0.035 0.000 0.902 221 K HN 0.204 nan 8.250 nan 0.000 0.478 222 G N 4.112 112.946 108.800 0.056 0.000 2.168 222 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.263 222 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.263 222 G C 0.506 175.441 174.900 0.059 0.000 0.977 222 G CA 0.650 45.778 45.100 0.047 0.000 0.659 222 G HN 0.670 nan 8.290 nan 0.000 0.533 223 R N -1.492 119.062 120.500 0.090 0.000 2.590 223 R HA 0.416 4.756 4.340 -0.000 0.000 0.410 223 R C -0.734 175.681 176.300 0.191 0.000 1.010 223 R CA -0.246 55.911 56.100 0.095 0.000 1.155 223 R CB 0.868 31.198 30.300 0.049 0.000 1.455 223 R HN 0.268 nan 8.270 nan 0.000 0.567 224 F N 0.668 120.616 119.950 -0.004 0.000 2.630 224 F HA 0.440 4.967 4.527 -0.000 0.000 0.325 224 F C -1.492 174.304 175.800 -0.007 0.000 1.184 224 F CA -1.493 56.502 58.000 -0.007 0.000 1.011 224 F CB 1.628 40.624 39.000 -0.007 0.000 1.268 224 F HN -0.163 nan 8.300 nan 0.000 0.480 225 D N 1.885 122.229 120.400 -0.092 0.000 2.664 225 D HA 0.825 5.465 4.640 -0.000 0.000 0.292 225 D C -0.533 175.599 176.300 -0.279 0.000 1.214 225 D CA 0.310 54.176 54.000 -0.223 0.000 0.932 225 D CB 2.469 43.223 40.800 -0.077 0.000 1.420 225 D HN 0.892 nan 8.370 nan 0.000 0.471 226 G N -0.647 108.027 108.800 -0.210 0.000 2.435 226 G HA2 0.521 4.481 3.960 -0.000 0.000 0.296 226 G HA3 0.521 4.481 3.960 -0.000 0.000 0.296 226 G C -1.805 173.033 174.900 -0.102 0.000 1.240 226 G CA -0.361 44.647 45.100 -0.154 0.000 0.872 226 G HN 0.472 nan 8.290 nan 0.000 0.480 227 M N -0.267 119.288 119.600 -0.076 0.000 2.578 227 M HA 0.830 5.310 4.480 -0.000 0.000 0.276 227 M C -1.036 175.247 176.300 -0.028 0.000 1.245 227 M CA -0.521 54.751 55.300 -0.046 0.000 0.871 227 M CB 2.054 34.635 32.600 -0.031 0.000 1.722 227 M HN 1.607 nan 8.290 nan 0.000 0.473 228 A N 3.113 125.921 122.820 -0.020 0.000 2.355 228 A HA 0.914 5.234 4.320 -0.000 0.000 0.324 228 A C -1.763 175.825 177.584 0.006 0.000 1.117 228 A CA -0.632 51.407 52.037 0.002 0.000 0.785 228 A CB 1.009 19.994 19.000 -0.024 0.000 1.254 228 A HN 0.805 nan 8.150 nan 0.000 0.453 229 L N 3.100 124.342 121.223 0.031 0.000 2.372 229 L HA 0.419 4.759 4.340 -0.000 0.000 0.273 229 L C -0.180 176.722 176.870 0.053 0.000 0.989 229 L CA -0.705 54.153 54.840 0.030 0.000 0.841 229 L CB 1.402 43.480 42.059 0.030 0.000 1.225 229 L HN 0.673 nan 8.230 nan 0.000 0.414 230 R N 3.037 123.562 120.500 0.041 0.000 2.340 230 R HA 0.558 4.898 4.340 -0.000 0.000 0.300 230 R C -0.327 176.024 176.300 0.085 0.000 1.069 230 R CA -0.352 55.791 56.100 0.072 0.000 0.984 230 R CB 1.774 32.105 30.300 0.053 0.000 1.003 230 R HN 0.464 nan 8.270 nan 0.000 0.459 231 V N -0.100 119.873 119.914 0.098 0.000 3.102 231 V HA 0.536 4.656 4.120 -0.000 0.000 0.312 231 V C -2.527 173.644 176.094 0.128 0.000 1.135 231 V CA -2.781 59.573 62.300 0.091 0.000 1.022 231 V CB 2.434 34.287 31.823 0.050 0.000 1.056 231 V HN 0.447 nan 8.190 nan 0.000 0.436 232 P HA 0.228 nan 4.420 nan 0.000 0.232 232 P C -0.247 177.084 177.300 0.051 0.000 1.738 232 P CA 0.440 63.687 63.100 0.246 0.000 0.948 232 P CB -0.766 31.047 31.700 0.187 0.000 1.943 233 T N -3.669 110.740 114.554 -0.241 0.000 2.907 233 T HA 0.665 5.015 4.350 -0.000 0.000 0.292 233 T C 0.910 175.117 174.700 -0.821 0.000 1.043 233 T CA -0.783 61.104 62.100 -0.355 0.000 1.003 233 T CB 2.245 70.999 68.868 -0.190 0.000 1.084 233 T HN -0.075 nan 8.240 nan 0.000 0.483 234 A N 0.811 123.297 122.820 -0.557 0.000 2.095 234 A HA 0.535 4.855 4.320 -0.000 0.000 0.212 234 A C 1.117 178.521 177.584 -0.300 0.000 1.162 234 A CA 0.626 52.349 52.037 -0.523 0.000 0.753 234 A CB -0.164 18.737 19.000 -0.165 0.000 0.840 234 A HN 0.992 nan 8.150 nan 0.000 0.468 235 T N -2.153 112.256 114.554 -0.241 0.000 2.886 235 T HA 0.536 4.886 4.350 -0.000 0.000 0.330 235 T C -0.803 173.806 174.700 -0.152 0.000 1.488 235 T CA 0.633 62.641 62.100 -0.154 0.000 1.054 235 T CB 1.230 70.056 68.868 -0.070 0.000 1.348 235 T HN 1.920 nan 8.240 nan 0.000 0.489 236 G N 1.898 110.604 108.800 -0.156 0.000 3.069 236 G HA2 0.343 4.303 3.960 -0.000 0.000 0.686 236 G HA3 0.343 4.303 3.960 -0.000 0.000 0.686 236 G C -0.771 173.965 174.900 -0.275 0.000 1.161 236 G CA -0.139 44.868 45.100 -0.155 0.000 0.804 236 G HN 0.980 nan 8.290 nan 0.000 0.608 237 S N 0.189 115.632 115.700 -0.427 0.000 2.638 237 S HA 0.860 5.330 4.470 -0.000 0.000 0.274 237 S C -0.647 173.697 174.600 -0.426 0.000 1.157 237 S CA -0.571 57.249 58.200 -0.633 0.000 0.826 237 S CB 2.295 64.667 63.200 -1.380 0.000 1.139 237 S HN 1.429 nan 8.310 nan 0.000 0.474 238 I N 1.000 121.406 120.570 -0.274 0.000 2.656 238 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 238 I C -1.237 174.925 176.117 0.075 0.000 1.144 238 I CA -0.121 61.083 61.300 -0.159 0.000 1.038 238 I CB 1.984 39.600 38.000 -0.641 0.000 1.244 238 I HN 0.568 nan 8.210 nan 0.000 0.420 239 S N 4.856 120.667 115.700 0.185 0.000 2.462 239 S HA 0.344 4.814 4.470 -0.000 0.000 0.294 239 S C -0.942 173.604 174.600 -0.089 0.000 1.144 239 S CA -0.390 57.874 58.200 0.105 0.000 1.088 239 S CB 1.125 64.396 63.200 0.119 0.000 1.009 239 S HN 0.579 nan 8.310 nan 0.000 0.484 240 D N 3.060 123.338 120.400 -0.202 0.000 2.461 240 D HA 0.358 4.998 4.640 -0.000 0.000 0.240 240 D C -0.879 175.211 176.300 -0.350 0.000 1.094 240 D CA -0.385 53.269 54.000 -0.577 0.000 0.868 240 D CB 0.215 40.745 40.800 -0.450 0.000 1.062 240 D HN 0.351 nan 8.370 nan 0.000 0.530 241 I N 2.753 123.130 120.570 -0.322 0.000 2.321 241 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 241 I C 0.150 176.189 176.117 -0.130 0.000 0.998 241 I CA -0.425 60.808 61.300 -0.112 0.000 1.227 241 I CB 1.876 39.855 38.000 -0.035 0.000 1.368 241 I HN 0.155 nan 8.210 nan 0.000 0.466 242 T N 6.015 120.535 114.554 -0.057 0.000 2.770 242 T HA 0.646 4.996 4.350 -0.000 0.000 0.297 242 T C -0.157 174.531 174.700 -0.019 0.000 0.997 242 T CA -0.522 61.548 62.100 -0.049 0.000 0.949 242 T CB 1.128 69.973 68.868 -0.038 0.000 0.941 242 T HN 0.653 nan 8.240 nan 0.000 0.457 243 A N 3.332 126.126 122.820 -0.044 0.000 2.342 243 A HA 0.782 5.102 4.320 -0.000 0.000 0.323 243 A C -0.809 176.748 177.584 -0.046 0.000 1.125 243 A CA -0.764 51.241 52.037 -0.054 0.000 0.785 243 A CB 0.953 19.904 19.000 -0.082 0.000 1.221 243 A HN 0.707 nan 8.150 nan 0.000 0.463 244 L N 3.365 124.566 121.223 -0.037 0.000 2.260 244 L HA 0.517 4.857 4.340 -0.000 0.000 0.289 244 L C -0.522 176.330 176.870 -0.029 0.000 1.057 244 L CA 0.080 54.902 54.840 -0.030 0.000 0.811 244 L CB 0.150 42.199 42.059 -0.017 0.000 1.184 244 L HN 0.652 nan 8.230 nan 0.000 0.429 245 L N 4.425 125.629 121.223 -0.032 0.000 2.416 245 L HA 0.442 4.782 4.340 -0.000 0.000 0.263 245 L C 1.067 177.939 176.870 0.003 0.000 1.065 245 L CA -0.768 54.066 54.840 -0.009 0.000 0.798 245 L CB 0.650 42.689 42.059 -0.033 0.000 1.267 245 L HN 0.543 nan 8.230 nan 0.000 0.467 246 K N 0.437 120.856 120.400 0.032 0.000 2.444 246 K HA 0.088 4.408 4.320 -0.000 0.000 0.193 246 K C -0.123 176.494 176.600 0.028 0.000 1.024 246 K CA 0.163 56.466 56.287 0.028 0.000 1.077 246 K CB 0.244 32.764 32.500 0.033 0.000 0.833 246 K HN 0.497 nan 8.250 nan 0.000 0.517 247 R N -0.387 120.128 120.500 0.026 0.000 2.752 247 R HA 0.297 4.637 4.340 -0.000 0.000 0.271 247 R C -1.432 174.850 176.300 -0.030 0.000 1.026 247 R CA -0.947 55.160 56.100 0.012 0.000 0.901 247 R CB 0.879 31.205 30.300 0.043 0.000 1.243 247 R HN -0.160 nan 8.270 nan 0.000 0.463 248 E N 0.957 121.139 120.200 -0.031 0.000 2.384 248 E HA 0.254 4.604 4.350 -0.000 0.000 0.266 248 E C -0.074 176.473 176.600 -0.089 0.000 1.012 248 E CA -0.248 56.119 56.400 -0.056 0.000 0.901 248 E CB 1.330 31.010 29.700 -0.033 0.000 0.967 248 E HN 0.428 nan 8.360 nan 0.000 0.435 249 V N -0.511 119.315 119.914 -0.146 0.000 3.130 249 V HA 0.659 4.779 4.120 -0.000 0.000 0.310 249 V C -0.122 175.885 176.094 -0.145 0.000 1.158 249 V CA -0.985 61.192 62.300 -0.205 0.000 1.029 249 V CB 1.824 33.346 31.823 -0.502 0.000 1.057 249 V HN 0.765 nan 8.190 nan 0.000 0.436 250 T N -0.924 113.561 114.554 -0.115 0.000 2.944 250 T HA 0.746 5.096 4.350 -0.000 0.000 0.284 250 T C 1.202 175.860 174.700 -0.070 0.000 1.010 250 T CA -0.002 62.057 62.100 -0.067 0.000 1.025 250 T CB 1.587 70.440 68.868 -0.025 0.000 1.079 250 T HN 1.680 nan 8.240 nan 0.000 0.516 251 A N 0.793 123.594 122.820 -0.031 0.000 1.940 251 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 251 A C 2.107 179.711 177.584 0.032 0.000 1.176 251 A CA 1.738 53.774 52.037 -0.001 0.000 0.631 251 A CB -1.065 17.947 19.000 0.020 0.000 0.814 251 A HN 0.936 nan 8.150 nan 0.000 0.446 252 E N 0.052 120.273 120.200 0.034 0.000 2.077 252 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 252 E C 1.939 178.582 176.600 0.072 0.000 0.989 252 E CA 1.615 58.050 56.400 0.058 0.000 0.800 252 E CB -0.219 29.508 29.700 0.045 0.000 0.746 252 E HN 0.771 nan 8.360 nan 0.000 0.452 253 E N -0.184 120.051 120.200 0.057 0.000 2.106 253 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 253 E C 2.051 178.787 176.600 0.227 0.000 0.984 253 E CA 1.018 57.492 56.400 0.122 0.000 0.806 253 E CB 0.061 29.821 29.700 0.101 0.000 0.750 253 E HN 0.052 nan 8.360 nan 0.000 0.458 254 V N 1.578 121.551 119.914 0.098 0.000 2.261 254 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 254 V C 1.769 177.990 176.094 0.212 0.000 1.047 254 V CA 2.085 64.485 62.300 0.166 0.000 1.015 254 V CB -0.646 31.174 31.823 -0.005 0.000 0.642 254 V HN 0.296 nan 8.190 nan 0.000 0.446 255 N N 0.219 119.025 118.700 0.177 0.000 2.104 255 N HA -0.175 4.565 4.740 -0.000 0.000 0.190 255 N C 1.907 177.471 175.510 0.090 0.000 1.024 255 N CA 1.223 54.421 53.050 0.246 0.000 0.853 255 N CB -0.296 38.372 38.487 0.301 0.000 1.008 255 N HN 0.497 nan 8.380 nan 0.000 0.424 256 A N 1.082 123.937 122.820 0.059 0.000 1.933 256 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 256 A C 2.307 179.860 177.584 -0.052 0.000 1.175 256 A CA 1.632 53.649 52.037 -0.033 0.000 0.628 256 A CB -0.740 18.271 19.000 0.017 0.000 0.814 256 A HN 0.357 nan 8.150 nan 0.000 0.444 257 A N -0.324 122.521 122.820 0.041 0.000 1.898 257 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 257 A C 2.155 179.721 177.584 -0.029 0.000 1.181 257 A CA 1.446 53.477 52.037 -0.010 0.000 0.620 257 A CB -0.543 18.450 19.000 -0.012 0.000 0.819 257 A HN 0.463 nan 8.150 nan 0.000 0.442 258 L N -0.679 120.557 121.223 0.021 0.000 2.056 258 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 258 L C 2.603 179.417 176.870 -0.092 0.000 1.078 258 L CA 1.802 56.666 54.840 0.039 0.000 0.749 258 L CB -0.373 41.796 42.059 0.184 0.000 0.901 258 L HN 0.442 nan 8.230 nan 0.000 0.433 259 K N 0.517 120.674 120.400 -0.406 0.000 2.057 259 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 259 K C 2.144 178.573 176.600 -0.285 0.000 1.049 259 K CA 1.380 57.246 56.287 -0.700 0.000 0.931 259 K CB -0.094 31.690 32.500 -1.194 0.000 0.714 259 K HN 0.259 nan 8.250 nan 0.000 0.440 260 A N 0.994 123.697 122.820 -0.195 0.000 1.902 260 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 260 A C 2.304 179.845 177.584 -0.071 0.000 1.181 260 A CA 1.854 53.824 52.037 -0.111 0.000 0.623 260 A CB -0.730 18.215 19.000 -0.090 0.000 0.818 260 A HN 0.495 nan 8.150 nan 0.000 0.443 261 A N -0.233 122.551 122.820 -0.060 0.000 1.898 261 A HA 0.227 4.547 4.320 -0.000 0.000 0.216 261 A C 2.484 180.067 177.584 -0.001 0.000 1.181 261 A CA 1.869 53.891 52.037 -0.025 0.000 0.620 261 A CB -0.950 18.042 19.000 -0.013 0.000 0.819 261 A HN 1.028 nan 8.150 nan 0.000 0.442 262 A N -0.229 122.590 122.820 -0.001 0.000 1.933 262 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 262 A C 1.861 179.462 177.584 0.029 0.000 1.175 262 A CA 1.620 53.676 52.037 0.032 0.000 0.628 262 A CB -0.408 18.626 19.000 0.056 0.000 0.814 262 A HN 0.629 nan 8.150 nan 0.000 0.444 263 E N -1.057 119.140 120.200 -0.005 0.000 2.442 263 E HA 0.135 4.485 4.350 -0.000 0.000 0.195 263 E C 1.458 178.062 176.600 0.006 0.000 1.030 263 E CA 0.270 56.672 56.400 0.002 0.000 0.869 263 E CB 0.159 29.846 29.700 -0.023 0.000 0.857 263 E HN 0.592 nan 8.360 nan 0.000 0.505 264 G N 1.182 109.983 108.800 0.002 0.000 3.069 264 G HA2 0.042 4.002 3.960 -0.000 0.000 0.205 264 G HA3 0.042 4.002 3.960 -0.000 0.000 0.205 264 G C -1.540 173.369 174.900 0.014 0.000 1.771 264 G CA -0.296 44.806 45.100 0.003 0.000 0.739 264 G HN -0.057 nan 8.290 nan 0.000 0.784 265 P HA 0.038 nan 4.420 nan 0.000 0.220 265 P C 1.252 178.574 177.300 0.037 0.000 1.148 265 P CA 0.898 64.010 63.100 0.020 0.000 0.803 265 P CB 0.201 31.907 31.700 0.010 0.000 0.782 266 L N -1.075 120.171 121.223 0.039 0.000 2.741 266 L HA 0.205 4.545 4.340 -0.000 0.000 0.237 266 L C 1.133 178.049 176.870 0.076 0.000 1.178 266 L CA -0.460 54.414 54.840 0.057 0.000 0.973 266 L CB -0.251 41.842 42.059 0.056 0.000 1.255 266 L HN -0.109 nan 8.230 nan 0.000 0.498 267 K N 0.498 120.938 120.400 0.067 0.000 2.489 267 K HA 0.173 4.493 4.320 -0.000 0.000 0.278 267 K C 1.251 177.910 176.600 0.098 0.000 1.000 267 K CA 1.101 57.444 56.287 0.094 0.000 1.012 267 K CB 0.406 32.946 32.500 0.066 0.000 0.903 267 K HN 0.233 nan 8.250 nan 0.000 0.485 268 G N 3.533 112.437 108.800 0.173 0.000 2.225 268 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 268 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 268 G C 0.539 175.466 174.900 0.045 0.000 0.988 268 G CA 0.276 45.399 45.100 0.038 0.000 0.625 268 G HN 0.527 nan 8.290 nan 0.000 0.527 269 I N -0.716 119.957 120.570 0.172 0.000 3.345 269 I HA 0.431 4.601 4.170 -0.000 0.000 0.258 269 I C 1.004 177.272 176.117 0.253 0.000 1.134 269 I CA 0.286 61.676 61.300 0.150 0.000 1.457 269 I CB -0.743 37.300 38.000 0.073 0.000 1.425 269 I HN 0.226 nan 8.210 nan 0.000 0.461 270 L N 1.477 122.822 121.223 0.203 0.000 2.295 270 L HA 0.725 5.065 4.340 -0.000 0.000 0.285 270 L C -0.135 176.764 176.870 0.048 0.000 1.035 270 L CA -0.164 54.758 54.840 0.137 0.000 0.806 270 L CB 1.156 43.274 42.059 0.098 0.000 1.214 270 L HN 0.184 nan 8.230 nan 0.000 0.426 271 A N 4.312 127.065 122.820 -0.112 0.000 2.350 271 A HA 0.723 5.043 4.320 -0.000 0.000 0.318 271 A C -1.883 175.721 177.584 0.033 0.000 1.132 271 A CA -0.457 51.420 52.037 -0.267 0.000 0.811 271 A CB 1.075 19.618 19.000 -0.761 0.000 1.313 271 A HN 0.752 nan 8.150 nan 0.000 0.454 272 Y N -0.238 120.013 120.300 -0.082 0.000 2.433 272 Y HA 0.599 5.149 4.550 -0.000 0.000 0.337 272 Y C -0.391 175.510 175.900 0.001 0.000 1.026 272 Y CA -0.073 58.024 58.100 -0.005 0.000 1.037 272 Y CB 2.093 40.558 38.460 0.009 0.000 1.245 272 Y HN 0.841 nan 8.280 nan 0.000 0.443 273 T N 4.082 118.386 114.554 -0.416 0.000 2.903 273 T HA 0.356 4.706 4.350 -0.000 0.000 0.299 273 T C -0.305 174.120 174.700 -0.457 0.000 1.093 273 T CA -0.467 61.451 62.100 -0.303 0.000 1.002 273 T CB 1.622 70.414 68.868 -0.127 0.000 1.127 273 T HN 0.864 nan 8.240 nan 0.000 0.488 274 E N 1.386 121.444 120.200 -0.237 0.000 2.538 274 E HA 0.157 4.507 4.350 -0.000 0.000 0.207 274 E C -0.608 175.948 176.600 -0.073 0.000 1.002 274 E CA -0.322 55.990 56.400 -0.148 0.000 0.952 274 E CB 0.506 30.179 29.700 -0.045 0.000 1.031 274 E HN 0.531 nan 8.360 nan 0.000 0.476 275 D N 1.685 122.044 120.400 -0.069 0.000 2.344 275 D HA 0.055 4.695 4.640 -0.000 0.000 0.244 275 D C -0.092 176.183 176.300 -0.042 0.000 1.134 275 D CA 0.136 54.107 54.000 -0.048 0.000 0.930 275 D CB 0.766 41.534 40.800 -0.053 0.000 1.175 275 D HN -0.047 nan 8.370 nan 0.000 0.437 276 E N 1.092 121.271 120.200 -0.035 0.000 1.964 276 E HA 0.220 4.570 4.350 -0.000 0.000 0.264 276 E C -0.068 176.510 176.600 -0.037 0.000 1.120 276 E CA -0.210 56.175 56.400 -0.024 0.000 1.061 276 E CB -0.067 29.621 29.700 -0.021 0.000 1.190 276 E HN 0.366 nan 8.360 nan 0.000 0.459 277 I N -1.024 119.519 120.570 -0.046 0.000 2.918 277 I HA 0.606 4.776 4.170 -0.000 0.000 0.316 277 I C 0.245 176.277 176.117 -0.141 0.000 1.001 277 I CA -1.115 60.100 61.300 -0.141 0.000 1.142 277 I CB 1.102 38.947 38.000 -0.259 0.000 1.356 277 I HN 0.010 nan 8.210 nan 0.000 0.524 278 V N 1.358 121.100 119.914 -0.287 0.000 3.156 278 V HA 0.405 4.525 4.120 -0.000 0.000 0.311 278 V C 0.885 176.585 176.094 -0.656 0.000 1.208 278 V CA -0.739 61.391 62.300 -0.285 0.000 1.063 278 V CB 1.472 33.236 31.823 -0.097 0.000 1.098 278 V HN 1.051 nan 8.190 nan 0.000 0.452 279 L N 0.010 120.954 121.223 -0.465 0.000 2.013 279 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 279 L C 2.634 179.292 176.870 -0.353 0.000 1.073 279 L CA 2.176 56.755 54.840 -0.436 0.000 0.753 279 L CB -0.315 41.722 42.059 -0.036 0.000 0.890 279 L HN 0.877 nan 8.230 nan 0.000 0.432 280 Q N -0.141 119.514 119.800 -0.243 0.000 2.291 280 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 280 Q C 1.673 177.545 176.000 -0.212 0.000 0.976 280 Q CA 1.517 57.205 55.803 -0.191 0.000 0.875 280 Q CB -0.397 28.258 28.738 -0.138 0.000 0.927 280 Q HN 0.684 nan 8.270 nan 0.000 0.450 281 D N 0.193 120.425 120.400 -0.280 0.000 2.317 281 D HA -0.071 4.569 4.640 -0.000 0.000 0.211 281 D C 1.577 177.724 176.300 -0.255 0.000 0.966 281 D CA 0.477 54.323 54.000 -0.256 0.000 0.876 281 D CB 0.131 40.762 40.800 -0.282 0.000 0.927 281 D HN 0.413 nan 8.370 nan 0.000 0.519 282 I N -2.559 117.825 120.570 -0.311 0.000 4.018 282 I HA 0.117 4.287 4.170 -0.000 0.000 0.337 282 I C 0.274 176.347 176.117 -0.074 0.000 1.327 282 I CA -0.467 60.716 61.300 -0.195 0.000 1.100 282 I CB -0.167 37.680 38.000 -0.255 0.000 1.025 282 I HN -0.385 nan 8.210 nan 0.000 0.396 283 V N 3.347 123.199 119.914 -0.103 0.000 2.585 283 V HA 0.031 4.151 4.120 -0.000 0.000 0.296 283 V C 1.235 177.315 176.094 -0.024 0.000 1.035 283 V CA 0.423 62.697 62.300 -0.044 0.000 1.084 283 V CB 0.492 32.240 31.823 -0.125 0.000 0.953 283 V HN 0.720 nan 8.190 nan 0.000 0.483 284 M N 1.512 121.151 119.600 0.065 0.000 2.899 284 M HA -0.180 4.300 4.480 -0.000 0.000 0.195 284 M C 0.207 176.462 176.300 -0.076 0.000 0.603 284 M CA 0.761 55.899 55.300 -0.270 0.000 0.712 284 M CB -0.670 31.631 32.600 -0.499 0.000 2.569 284 M HN 0.873 nan 8.290 nan 0.000 0.406 285 D N 1.400 121.876 120.400 0.126 0.000 2.351 285 D HA 0.173 4.813 4.640 -0.000 0.000 0.251 285 D C -1.672 174.837 176.300 0.348 0.000 1.137 285 D CA -1.052 53.074 54.000 0.211 0.000 0.879 285 D CB 1.131 42.046 40.800 0.192 0.000 1.181 285 D HN 0.200 nan 8.370 nan 0.000 0.448 286 P HA 0.010 nan 4.420 nan 0.000 0.249 286 P C -0.217 177.073 177.300 -0.018 0.000 1.229 286 P CA 0.218 63.389 63.100 0.119 0.000 0.788 286 P CB 0.268 31.961 31.700 -0.012 0.000 1.072 287 H N -0.661 118.488 119.070 0.131 0.000 2.607 287 H HA 0.216 4.772 4.556 -0.000 0.000 0.367 287 H C 1.659 177.065 175.328 0.131 0.000 1.181 287 H CA 0.374 56.487 56.048 0.109 0.000 1.402 287 H CB 0.739 30.573 29.762 0.119 0.000 1.474 287 H HN -0.161 nan 8.280 nan 0.000 0.596 288 S N 0.072 115.907 115.700 0.225 0.000 2.436 288 S HA -0.013 4.457 4.470 -0.000 0.000 0.228 288 S C 0.421 175.126 174.600 0.175 0.000 1.014 288 S CA 0.774 59.074 58.200 0.166 0.000 0.950 288 S CB 0.267 63.522 63.200 0.091 0.000 0.784 288 S HN 0.529 nan 8.310 nan 0.000 0.504 289 S N 0.067 115.895 115.700 0.212 0.000 2.626 289 S HA 0.542 5.012 4.470 -0.000 0.000 0.275 289 S C -1.593 173.122 174.600 0.190 0.000 1.175 289 S CA -0.676 57.634 58.200 0.183 0.000 0.982 289 S CB 0.466 63.730 63.200 0.106 0.000 1.093 289 S HN 0.206 nan 8.310 nan 0.000 0.472 290 I N 4.645 125.359 120.570 0.240 0.000 2.437 290 I HA 0.349 4.519 4.170 -0.000 0.000 0.279 290 I C -0.251 176.007 176.117 0.235 0.000 1.028 290 I CA -0.831 60.587 61.300 0.197 0.000 1.142 290 I CB 1.792 39.929 38.000 0.227 0.000 1.266 290 I HN 0.310 nan 8.210 nan 0.000 0.461 291 V N 4.834 124.845 119.914 0.162 0.000 2.529 291 V HA -0.014 4.106 4.120 -0.000 0.000 0.292 291 V C 0.406 176.537 176.094 0.061 0.000 1.028 291 V CA 0.249 62.635 62.300 0.144 0.000 1.074 291 V CB 0.895 32.837 31.823 0.198 0.000 0.958 291 V HN 0.629 nan 8.190 nan 0.000 0.481 292 D N 4.404 124.874 120.400 0.116 0.000 2.479 292 D HA 0.393 5.033 4.640 -0.000 0.000 0.218 292 D C 0.842 177.136 176.300 -0.009 0.000 1.131 292 D CA 0.064 54.116 54.000 0.087 0.000 0.916 292 D CB 1.626 42.548 40.800 0.204 0.000 1.022 292 D HN 0.587 nan 8.370 nan 0.000 0.515 293 A N 4.349 127.068 122.820 -0.169 0.000 1.972 293 A HA -0.151 4.168 4.320 -0.000 0.000 0.219 293 A C 1.933 179.509 177.584 -0.015 0.000 1.169 293 A CA 1.082 53.046 52.037 -0.121 0.000 0.635 293 A CB -0.095 18.711 19.000 -0.324 0.000 0.810 293 A HN 0.503 nan 8.150 nan 0.000 0.446 294 K N -0.426 119.954 120.400 -0.033 0.000 2.442 294 K HA 0.094 4.414 4.320 -0.000 0.000 0.198 294 K C 1.134 177.727 176.600 -0.012 0.000 1.042 294 K CA 0.622 56.901 56.287 -0.013 0.000 0.958 294 K CB -0.184 32.302 32.500 -0.023 0.000 0.766 294 K HN 0.508 nan 8.250 nan 0.000 0.474 295 L N 0.357 121.572 121.223 -0.013 0.000 2.567 295 L HA 0.043 4.383 4.340 -0.000 0.000 0.225 295 L C 0.490 177.441 176.870 0.134 0.000 1.119 295 L CA 0.037 54.859 54.840 -0.030 0.000 0.871 295 L CB -0.149 41.758 42.059 -0.253 0.000 1.036 295 L HN -0.052 nan 8.230 nan 0.000 0.459 296 T N 2.265 116.896 114.554 0.129 0.000 2.902 296 T HA 0.136 4.486 4.350 -0.000 0.000 0.301 296 T C 0.280 175.034 174.700 0.091 0.000 1.012 296 T CA 0.232 62.412 62.100 0.133 0.000 1.151 296 T CB 0.642 69.575 68.868 0.109 0.000 0.946 296 T HN 0.029 nan 8.240 nan 0.000 0.542 297 K N 1.388 121.836 120.400 0.081 0.000 2.375 297 K HA 0.779 5.099 4.320 -0.000 0.000 0.249 297 K C -0.892 175.712 176.600 0.006 0.000 0.942 297 K CA -0.859 55.455 56.287 0.045 0.000 0.806 297 K CB 2.661 35.197 32.500 0.059 0.000 1.227 297 K HN 0.627 nan 8.250 nan 0.000 0.430 298 A N 2.659 125.473 122.820 -0.011 0.000 2.398 298 A HA 0.665 4.985 4.320 -0.000 0.000 0.301 298 A C -1.189 176.377 177.584 -0.030 0.000 1.041 298 A CA -0.719 51.294 52.037 -0.039 0.000 0.711 298 A CB 0.857 19.815 19.000 -0.069 0.000 1.240 298 A HN 0.581 nan 8.150 nan 0.000 0.420 299 L N 3.608 124.810 121.223 -0.034 0.000 2.417 299 L HA 0.546 4.886 4.340 -0.000 0.000 0.259 299 L C 1.113 177.962 176.870 -0.035 0.000 1.023 299 L CA 0.296 55.120 54.840 -0.027 0.000 0.901 299 L CB 0.810 42.859 42.059 -0.017 0.000 1.227 299 L HN 1.368 nan 8.230 nan 0.000 0.454 300 G N 3.239 112.015 108.800 -0.040 0.000 2.596 300 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.304 300 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.304 300 G C 0.689 175.551 174.900 -0.064 0.000 1.189 300 G CA 0.622 45.697 45.100 -0.043 0.000 0.986 300 G HN 0.840 nan 8.290 nan 0.000 0.548 301 N N 1.039 119.706 118.700 -0.054 0.000 2.370 301 N HA 0.163 4.903 4.740 -0.000 0.000 0.198 301 N C 0.832 176.302 175.510 -0.067 0.000 1.156 301 N CA 0.929 53.940 53.050 -0.066 0.000 0.839 301 N CB 0.130 38.592 38.487 -0.041 0.000 0.989 301 N HN 0.724 nan 8.380 nan 0.000 0.468 302 M N 1.520 121.085 119.600 -0.059 0.000 2.167 302 M HA 0.348 4.828 4.480 -0.000 0.000 0.333 302 M C -1.020 175.244 176.300 -0.060 0.000 1.030 302 M CA -0.849 54.420 55.300 -0.051 0.000 0.963 302 M CB 1.666 34.247 32.600 -0.032 0.000 1.589 302 M HN -0.025 nan 8.290 nan 0.000 0.431 303 V N 2.060 121.934 119.914 -0.067 0.000 3.074 303 V HA 0.757 4.877 4.120 -0.000 0.000 0.314 303 V C -1.408 174.654 176.094 -0.054 0.000 1.117 303 V CA -0.891 61.369 62.300 -0.067 0.000 1.014 303 V CB 2.124 33.886 31.823 -0.102 0.000 1.057 303 V HN 0.954 nan 8.190 nan 0.000 0.438 304 K N 1.649 122.025 120.400 -0.041 0.000 2.541 304 K HA 0.775 5.095 4.320 -0.000 0.000 0.250 304 K C -2.100 174.472 176.600 -0.047 0.000 0.950 304 K CA -0.504 55.741 56.287 -0.071 0.000 0.805 304 K CB 2.213 34.698 32.500 -0.025 0.000 1.166 304 K HN 0.764 nan 8.250 nan 0.000 0.430 305 V N 4.911 124.742 119.914 -0.138 0.000 2.656 305 V HA 0.540 4.660 4.120 -0.000 0.000 0.307 305 V C -1.105 174.870 176.094 -0.197 0.000 1.051 305 V CA -0.783 61.492 62.300 -0.043 0.000 0.893 305 V CB 1.495 33.322 31.823 0.007 0.000 0.999 305 V HN 0.606 nan 8.190 nan 0.000 0.426 306 F N 2.569 122.497 119.950 -0.037 0.000 2.458 306 F HA 0.806 5.333 4.527 0.000 0.000 0.336 306 F C 0.411 176.161 175.800 -0.084 0.000 1.114 306 F CA -0.515 57.422 58.000 -0.105 0.000 0.987 306 F CB 2.031 40.913 39.000 -0.198 0.000 1.130 306 F HN 0.553 nan 8.300 nan 0.000 0.458 307 A N 3.794 126.662 122.820 0.080 0.000 2.357 307 A HA 0.603 4.923 4.320 -0.000 0.000 0.295 307 A C -1.484 176.218 177.584 0.196 0.000 1.121 307 A CA -0.685 51.435 52.037 0.138 0.000 0.742 307 A CB 0.335 19.419 19.000 0.140 0.000 1.181 307 A HN 0.808 nan 8.150 nan 0.000 0.454 308 W N 1.174 122.603 121.300 0.215 0.000 2.126 308 W HA 0.533 5.193 4.660 -0.000 0.000 0.346 308 W C 0.105 176.828 176.519 0.341 0.000 1.279 308 W CA 0.784 58.249 57.345 0.201 0.000 1.259 308 W CB 0.497 30.010 29.460 0.088 0.000 1.133 308 W HN 0.681 nan 8.180 nan 0.000 0.592 309 Y N -0.950 119.553 120.300 0.337 0.000 2.474 309 Y HA 0.222 4.772 4.550 -0.000 0.000 0.326 309 Y C -1.126 174.881 175.900 0.179 0.000 1.160 309 Y CA -1.681 56.554 58.100 0.225 0.000 1.056 309 Y CB 0.730 39.290 38.460 0.168 0.000 1.330 309 Y HN 0.263 nan 8.280 nan 0.000 0.447 310 D N 3.656 124.204 120.400 0.248 0.000 2.374 310 D HA 0.037 4.677 4.640 -0.000 0.000 0.240 310 D C 0.770 177.214 176.300 0.241 0.000 1.229 310 D CA -0.009 54.097 54.000 0.176 0.000 0.895 310 D CB 0.613 41.567 40.800 0.257 0.000 1.046 310 D HN 0.808 nan 8.370 nan 0.000 0.498 311 N N 3.430 122.186 118.700 0.092 0.000 2.348 311 N HA -0.190 4.550 4.740 -0.000 0.000 0.185 311 N C 0.767 176.426 175.510 0.248 0.000 1.019 311 N CA 0.967 54.134 53.050 0.195 0.000 0.880 311 N CB 0.174 38.662 38.487 0.002 0.000 0.965 311 N HN 0.559 nan 8.380 nan 0.000 0.437 312 E N 0.054 120.414 120.200 0.268 0.000 2.035 312 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 312 E C 1.695 178.488 176.600 0.320 0.000 0.966 312 E CA 0.104 56.696 56.400 0.319 0.000 0.823 312 E CB -0.299 29.644 29.700 0.405 0.000 0.791 312 E HN 0.316 nan 8.360 nan 0.000 0.459 313 W N 1.677 123.056 121.300 0.132 0.000 2.381 313 W HA -0.102 4.558 4.660 0.000 0.000 0.301 313 W C 2.061 178.595 176.519 0.026 0.000 1.205 313 W CA 1.772 59.095 57.345 -0.036 0.000 1.285 313 W CB -0.217 29.165 29.460 -0.130 0.000 1.133 313 W HN 0.159 nan 8.180 nan 0.000 0.521 314 G N -0.571 108.383 108.800 0.257 0.000 2.421 314 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.216 314 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.216 314 G C 1.264 176.210 174.900 0.078 0.000 1.171 314 G CA 1.196 46.396 45.100 0.166 0.000 0.775 314 G HN 0.376 nan 8.290 nan 0.000 0.543 315 Y N 2.017 122.349 120.300 0.053 0.000 2.181 315 Y HA 0.007 4.557 4.550 -0.000 0.000 0.288 315 Y C 2.929 178.785 175.900 -0.073 0.000 1.146 315 Y CA 1.373 59.483 58.100 0.017 0.000 1.164 315 Y CB -0.319 38.188 38.460 0.078 0.000 0.982 315 Y HN 0.251 nan 8.280 nan 0.000 0.515 316 A N 0.343 123.110 122.820 -0.087 0.000 1.933 316 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 316 A C 2.145 179.488 177.584 -0.402 0.000 1.175 316 A CA 1.788 53.671 52.037 -0.257 0.000 0.628 316 A CB -0.785 18.032 19.000 -0.305 0.000 0.814 316 A HN 0.623 nan 8.150 nan 0.000 0.444 317 N N -0.548 117.884 118.700 -0.446 0.000 2.166 317 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 317 N C 1.810 177.133 175.510 -0.312 0.000 1.019 317 N CA 0.975 53.786 53.050 -0.398 0.000 0.856 317 N CB -0.221 38.053 38.487 -0.356 0.000 0.993 317 N HN 0.307 nan 8.380 nan 0.000 0.426 318 R N 0.891 121.199 120.500 -0.320 0.000 2.075 318 R HA 0.001 4.341 4.340 -0.000 0.000 0.232 318 R C 2.306 178.388 176.300 -0.365 0.000 1.126 318 R CA 0.456 56.362 56.100 -0.323 0.000 0.963 318 R CB -1.130 28.975 30.300 -0.325 0.000 0.858 318 R HN 0.107 nan 8.270 nan 0.000 0.435 319 V N 1.491 121.126 119.914 -0.464 0.000 2.287 319 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 319 V C 2.566 178.512 176.094 -0.247 0.000 1.053 319 V CA 1.997 64.086 62.300 -0.351 0.000 1.027 319 V CB -0.965 30.675 31.823 -0.304 0.000 0.646 319 V HN 0.320 nan 8.190 nan 0.000 0.447 320 A N -0.113 122.559 122.820 -0.247 0.000 1.902 320 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 320 A C 1.991 179.461 177.584 -0.189 0.000 1.181 320 A CA 2.058 53.973 52.037 -0.203 0.000 0.623 320 A CB -0.666 18.200 19.000 -0.223 0.000 0.818 320 A HN 0.545 nan 8.150 nan 0.000 0.443 321 D N -0.470 119.804 120.400 -0.209 0.000 2.123 321 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 321 D C 1.808 177.994 176.300 -0.190 0.000 0.992 321 D CA 1.303 55.187 54.000 -0.194 0.000 0.833 321 D CB -0.411 40.262 40.800 -0.210 0.000 0.954 321 D HN 0.352 nan 8.370 nan 0.000 0.455 322 L N 0.502 121.602 121.223 -0.205 0.000 2.093 322 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 322 L C 2.186 178.937 176.870 -0.198 0.000 1.085 322 L CA 1.151 55.865 54.840 -0.209 0.000 0.755 322 L CB -0.425 41.508 42.059 -0.211 0.000 0.904 322 L HN -0.134 nan 8.230 nan 0.000 0.435 323 V N -0.064 119.748 119.914 -0.170 0.000 2.287 323 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 323 V C 2.528 178.552 176.094 -0.118 0.000 1.053 323 V CA 2.164 64.381 62.300 -0.138 0.000 1.027 323 V CB -0.623 31.130 31.823 -0.117 0.000 0.646 323 V HN 0.515 nan 8.190 nan 0.000 0.447 324 E N -0.392 119.738 120.200 -0.117 0.000 2.106 324 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 324 E C 2.128 178.681 176.600 -0.078 0.000 0.984 324 E CA 1.255 57.600 56.400 -0.090 0.000 0.806 324 E CB -0.208 29.436 29.700 -0.094 0.000 0.750 324 E HN 0.450 nan 8.360 nan 0.000 0.458 325 L N 0.804 121.964 121.223 -0.104 0.000 2.017 325 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 325 L C 2.220 179.052 176.870 -0.063 0.000 1.073 325 L CA 1.407 56.200 54.840 -0.079 0.000 0.745 325 L CB -0.401 41.589 42.059 -0.114 0.000 0.894 325 L HN -0.090 nan 8.230 nan 0.000 0.432 326 V N -0.274 119.550 119.914 -0.149 0.000 2.343 326 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 326 V C 2.595 178.699 176.094 0.018 0.000 1.051 326 V CA 2.042 64.281 62.300 -0.103 0.000 1.036 326 V CB -0.532 31.185 31.823 -0.177 0.000 0.654 326 V HN 0.453 nan 8.190 nan 0.000 0.451 327 L N -0.659 120.554 121.223 -0.017 0.000 2.046 327 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 327 L C 2.711 179.593 176.870 0.020 0.000 1.077 327 L CA 1.763 56.603 54.840 0.001 0.000 0.747 327 L CB -0.565 41.483 42.059 -0.020 0.000 0.896 327 L HN 0.212 nan 8.230 nan 0.000 0.432 328 R N 0.132 120.642 120.500 0.017 0.000 2.091 328 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 328 R C 2.145 178.477 176.300 0.053 0.000 1.136 328 R CA 1.248 57.364 56.100 0.027 0.000 0.959 328 R CB 0.090 30.403 30.300 0.021 0.000 0.856 328 R HN 0.138 nan 8.270 nan 0.000 0.437 329 K N -0.445 120.012 120.400 0.095 0.000 2.365 329 K HA 0.122 4.442 4.320 -0.000 0.000 0.197 329 K C 0.713 177.369 176.600 0.094 0.000 1.042 329 K CA 0.877 57.237 56.287 0.122 0.000 0.987 329 K CB 0.568 33.221 32.500 0.256 0.000 0.779 329 K HN 0.427 nan 8.250 nan 0.000 0.484 330 G N 0.000 108.852 108.800 0.087 0.000 5.446 330 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 330 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 330 G CA 0.000 45.139 45.100 0.064 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925