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_D 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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 0.941 121.352 120.400 0.019 0.000 2.148 2 K HA 0.947 5.267 4.320 0.000 0.000 0.239 2 K C -0.541 176.064 176.600 0.007 0.000 1.018 2 K CA -0.895 55.408 56.287 0.026 0.000 0.923 2 K CB 2.098 34.631 32.500 0.055 0.000 1.117 2 K HN 0.654 nan 8.250 nan 0.000 0.477 3 V N 0.495 120.421 119.914 0.019 0.000 2.547 3 V HA 0.554 4.674 4.120 0.000 0.000 0.299 3 V C 0.246 176.360 176.094 0.033 0.000 1.040 3 V CA -0.690 61.603 62.300 -0.011 0.000 0.913 3 V CB 1.648 33.470 31.823 -0.002 0.000 0.992 3 V HN 0.930 nan 8.190 nan 0.000 0.449 4 G N 2.909 111.672 108.800 -0.062 0.000 2.533 4 G HA2 0.805 4.765 3.960 0.000 0.000 0.304 4 G HA3 0.805 4.765 3.960 0.000 0.000 0.304 4 G C -1.402 173.498 174.900 0.001 0.000 1.263 4 G CA -0.645 44.490 45.100 0.059 0.000 0.964 4 G HN 0.577 nan 8.290 nan 0.000 0.479 5 I N 0.977 121.675 120.570 0.213 0.000 2.466 5 I HA 0.254 4.423 4.170 0.000 0.000 0.289 5 I C -0.920 175.398 176.117 0.335 0.000 1.026 5 I CA -0.869 60.556 61.300 0.208 0.000 1.078 5 I CB 2.367 40.533 38.000 0.276 0.000 1.249 5 I HN 0.302 nan 8.210 nan 0.000 0.429 6 N N 4.559 123.435 118.700 0.294 0.000 2.469 6 N HA 0.611 5.351 4.740 0.000 0.000 0.253 6 N C -0.242 175.446 175.510 0.297 0.000 0.970 6 N CA 0.081 53.352 53.050 0.369 0.000 0.940 6 N CB 1.391 40.164 38.487 0.476 0.000 1.128 6 N HN 0.845 nan 8.380 nan 0.000 0.503 7 G N 3.071 112.035 108.800 0.273 0.000 2.780 7 G HA2 -0.196 3.764 3.960 0.000 0.000 0.364 7 G HA3 -0.196 3.764 3.960 0.000 0.000 0.364 7 G C -0.714 174.348 174.900 0.269 0.000 1.045 7 G CA -0.770 44.470 45.100 0.233 0.000 1.202 7 G HN 0.494 nan 8.290 nan 0.000 0.534 8 F N 3.273 123.265 119.950 0.070 0.000 2.660 8 F HA 0.531 5.058 4.527 0.000 0.000 0.342 8 F C 1.125 176.958 175.800 0.055 0.000 1.195 8 F CA -0.022 58.005 58.000 0.045 0.000 1.300 8 F CB -0.143 38.851 39.000 -0.009 0.000 1.616 8 F HN 0.546 nan 8.300 nan 0.000 0.592 9 G N 1.388 110.203 108.800 0.024 0.000 2.782 9 G HA2 0.169 4.129 3.960 0.000 0.000 0.201 9 G HA3 0.169 4.129 3.960 0.000 0.000 0.201 9 G C 1.017 175.893 174.900 -0.040 0.000 1.374 9 G CA -0.409 44.691 45.100 0.000 0.000 1.039 9 G HN 0.131 nan 8.290 nan 0.000 0.576 10 R N -0.723 119.796 120.500 0.032 0.000 2.083 10 R HA -0.051 4.289 4.340 0.000 0.000 0.237 10 R C 2.405 178.757 176.300 0.087 0.000 1.137 10 R CA 0.893 57.038 56.100 0.075 0.000 0.951 10 R CB -0.909 29.460 30.300 0.115 0.000 0.851 10 R HN 0.392 nan 8.270 nan 0.000 0.434 11 I N -0.205 120.421 120.570 0.094 0.000 2.233 11 I HA -0.069 4.101 4.170 0.000 0.000 0.243 11 I C 2.418 178.579 176.117 0.073 0.000 1.093 11 I CA 1.418 62.788 61.300 0.117 0.000 1.380 11 I CB -1.820 36.280 38.000 0.168 0.000 1.067 11 I HN 0.200 nan 8.210 nan 0.000 0.413 12 G N 1.028 109.864 108.800 0.061 0.000 2.440 12 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 12 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 12 G C 1.895 176.789 174.900 -0.010 0.000 1.154 12 G CA 0.428 45.581 45.100 0.087 0.000 0.767 12 G HN 0.323 nan 8.290 nan 0.000 0.552 13 R N -0.481 119.842 120.500 -0.295 0.000 2.090 13 R HA -0.019 4.321 4.340 0.000 0.000 0.228 13 R C 2.745 179.050 176.300 0.010 0.000 1.110 13 R CA 1.100 56.929 56.100 -0.451 0.000 0.973 13 R CB -0.201 29.727 30.300 -0.619 0.000 0.869 13 R HN 0.263 nan 8.270 nan 0.000 0.440 14 Q N 0.327 120.149 119.800 0.036 0.000 2.123 14 Q HA -0.046 4.294 4.340 0.000 0.000 0.199 14 Q C 2.287 178.213 176.000 -0.124 0.000 0.966 14 Q CA 0.993 56.804 55.803 0.014 0.000 0.845 14 Q CB -0.475 28.252 28.738 -0.019 0.000 0.907 14 Q HN 0.146 nan 8.270 nan 0.000 0.439 15 V N 0.859 120.740 119.914 -0.055 0.000 2.343 15 V HA -0.237 3.883 4.120 0.000 0.000 0.247 15 V C 1.998 178.114 176.094 0.037 0.000 1.051 15 V CA 1.777 64.038 62.300 -0.065 0.000 1.036 15 V CB -0.724 31.096 31.823 -0.005 0.000 0.654 15 V HN 0.235 nan 8.190 nan 0.000 0.451 16 F N 1.090 121.078 119.950 0.062 0.000 2.095 16 F HA -0.205 4.322 4.527 0.000 0.000 0.298 16 F C 2.663 178.582 175.800 0.199 0.000 1.104 16 F CA 1.848 59.951 58.000 0.171 0.000 1.232 16 F CB -0.244 38.956 39.000 0.332 0.000 0.987 16 F HN -0.062 nan 8.300 nan 0.000 0.475 17 R N 0.292 120.942 120.500 0.249 0.000 2.091 17 R HA -0.185 4.155 4.340 0.000 0.000 0.238 17 R C 2.232 178.564 176.300 0.054 0.000 1.136 17 R CA 2.148 58.406 56.100 0.263 0.000 0.959 17 R CB -0.692 29.845 30.300 0.395 0.000 0.856 17 R HN 0.399 nan 8.270 nan 0.000 0.437 18 I N 0.636 121.137 120.570 -0.114 0.000 2.233 18 I HA -0.260 3.910 4.170 0.000 0.000 0.243 18 I C 2.297 178.325 176.117 -0.147 0.000 1.093 18 I CA 1.105 62.286 61.300 -0.198 0.000 1.380 18 I CB -0.200 37.546 38.000 -0.423 0.000 1.067 18 I HN 0.112 nan 8.210 nan 0.000 0.413 19 L N -0.157 120.973 121.223 -0.155 0.000 2.046 19 L HA -0.267 4.073 4.340 0.000 0.000 0.208 19 L C 2.732 179.510 176.870 -0.153 0.000 1.077 19 L CA 1.558 56.312 54.840 -0.143 0.000 0.747 19 L CB -0.849 41.140 42.059 -0.117 0.000 0.896 19 L HN 0.336 nan 8.230 nan 0.000 0.432 20 H N 0.124 118.998 119.070 -0.327 0.000 2.352 20 H HA -0.178 4.378 4.556 0.000 0.000 0.299 20 H C 2.437 177.688 175.328 -0.127 0.000 1.097 20 H CA 1.801 57.678 56.048 -0.284 0.000 1.311 20 H CB 0.076 29.599 29.762 -0.399 0.000 1.377 20 H HN 0.362 nan 8.280 nan 0.000 0.504 21 S N -0.300 115.344 115.700 -0.092 0.000 2.453 21 S HA -0.068 4.402 4.470 0.000 0.000 0.231 21 S C 1.896 176.422 174.600 -0.123 0.000 1.005 21 S CA 0.700 58.839 58.200 -0.103 0.000 0.949 21 S CB -0.030 63.157 63.200 -0.022 0.000 0.774 21 S HN 0.462 nan 8.310 nan 0.000 0.510 22 R N 0.510 120.934 120.500 -0.126 0.000 2.317 22 R HA 0.269 4.609 4.340 0.000 0.000 0.208 22 R C 1.469 177.698 176.300 -0.117 0.000 0.914 22 R CA 0.414 56.448 56.100 -0.111 0.000 1.060 22 R CB -0.101 30.136 30.300 -0.106 0.000 1.015 22 R HN 0.584 nan 8.270 nan 0.000 0.498 23 G N 0.991 109.696 108.800 -0.159 0.000 2.148 23 G HA2 -0.248 3.712 3.960 0.000 0.000 0.254 23 G HA3 -0.248 3.712 3.960 0.000 0.000 0.254 23 G C 0.126 174.967 174.900 -0.098 0.000 0.981 23 G CA 0.045 45.058 45.100 -0.144 0.000 0.670 23 G HN 0.144 nan 8.290 nan 0.000 0.528 24 V N 1.088 120.945 119.914 -0.094 0.000 2.455 24 V HA 0.601 4.721 4.120 0.000 0.000 0.273 24 V C 0.863 176.938 176.094 -0.033 0.000 1.045 24 V CA 0.423 62.688 62.300 -0.059 0.000 0.976 24 V CB 0.769 32.554 31.823 -0.065 0.000 0.993 24 V HN 0.790 nan 8.190 nan 0.000 0.475 25 E N 4.751 124.952 120.200 0.002 0.000 2.257 25 E HA 0.454 4.804 4.350 0.000 0.000 0.278 25 E C -0.482 176.166 176.600 0.080 0.000 1.049 25 E CA -0.320 56.109 56.400 0.048 0.000 0.876 25 E CB 1.182 30.912 29.700 0.050 0.000 1.035 25 E HN 0.562 nan 8.360 nan 0.000 0.419 26 V N 1.954 121.955 119.914 0.144 0.000 2.407 26 V HA 0.546 4.666 4.120 0.000 0.000 0.278 26 V C 1.188 177.399 176.094 0.196 0.000 1.037 26 V CA 0.388 62.808 62.300 0.201 0.000 0.900 26 V CB 1.026 33.066 31.823 0.360 0.000 0.983 26 V HN 0.975 nan 8.190 nan 0.000 0.459 27 A N 5.111 128.027 122.820 0.160 0.000 2.229 27 A HA 0.552 4.872 4.320 0.000 0.000 0.211 27 A C 0.233 177.895 177.584 0.131 0.000 1.193 27 A CA 0.283 52.404 52.037 0.140 0.000 0.879 27 A CB 0.300 19.376 19.000 0.127 0.000 0.911 27 A HN 0.634 nan 8.150 nan 0.000 0.492 28 L N 0.051 121.374 121.223 0.165 0.000 2.526 28 L HA 0.599 4.939 4.340 0.000 0.000 0.263 28 L C -2.042 174.902 176.870 0.125 0.000 0.943 28 L CA -0.598 54.311 54.840 0.114 0.000 0.859 28 L CB 2.107 44.252 42.059 0.144 0.000 1.313 28 L HN 0.150 nan 8.230 nan 0.000 0.406 29 I N 3.740 124.270 120.570 -0.067 0.000 2.436 29 I HA 0.427 4.597 4.170 0.000 0.000 0.289 29 I C -0.756 175.273 176.117 -0.147 0.000 1.010 29 I CA -0.435 60.782 61.300 -0.138 0.000 1.098 29 I CB 2.045 39.734 38.000 -0.518 0.000 1.266 29 I HN 0.527 nan 8.210 nan 0.000 0.434 30 N N 4.579 123.264 118.700 -0.025 0.000 2.269 30 N HA 0.465 5.205 4.740 0.000 0.000 0.304 30 N C -1.401 174.139 175.510 0.049 0.000 1.072 30 N CA -0.335 52.692 53.050 -0.038 0.000 0.802 30 N CB 2.061 40.516 38.487 -0.054 0.000 1.348 30 N HN 0.657 nan 8.380 nan 0.000 0.484 31 D N 1.586 122.001 120.400 0.024 0.000 3.455 31 D HA 0.318 4.958 4.640 0.000 0.000 0.320 31 D C -0.258 176.070 176.300 0.047 0.000 1.401 31 D CA -0.255 53.789 54.000 0.073 0.000 0.982 31 D CB 0.685 41.538 40.800 0.089 0.000 1.397 31 D HN 0.414 nan 8.370 nan 0.000 0.607 32 L N 0.443 121.693 121.223 0.045 0.000 2.858 32 L HA 0.227 4.567 4.340 0.000 0.000 0.251 32 L C 0.895 177.771 176.870 0.010 0.000 1.149 32 L CA 0.173 55.030 54.840 0.028 0.000 0.955 32 L CB 1.194 43.274 42.059 0.034 0.000 1.289 32 L HN 0.168 nan 8.230 nan 0.000 0.542 33 T N -0.703 113.855 114.554 0.006 0.000 2.940 33 T HA 0.347 4.697 4.350 0.000 0.000 0.288 33 T C -1.010 173.670 174.700 -0.033 0.000 1.045 33 T CA -0.676 61.420 62.100 -0.006 0.000 1.018 33 T CB 1.530 70.404 68.868 0.010 0.000 1.151 33 T HN 0.209 nan 8.240 nan 0.000 0.529 34 D N 1.586 121.959 120.400 -0.044 0.000 2.377 34 D HA 0.211 4.851 4.640 0.000 0.000 0.245 34 D C 0.925 177.161 176.300 -0.107 0.000 1.196 34 D CA -0.408 53.553 54.000 -0.065 0.000 0.962 34 D CB 0.341 41.108 40.800 -0.055 0.000 1.127 34 D HN 0.358 nan 8.370 nan 0.000 0.471 35 N N -0.699 117.930 118.700 -0.119 0.000 2.331 35 N HA -0.161 4.579 4.740 0.000 0.000 0.180 35 N C 1.516 176.788 175.510 -0.396 0.000 1.019 35 N CA 0.730 53.685 53.050 -0.158 0.000 0.881 35 N CB -0.314 38.155 38.487 -0.030 0.000 0.972 35 N HN 0.404 nan 8.380 nan 0.000 0.435 36 K N 0.632 120.638 120.400 -0.657 0.000 2.063 36 K HA -0.084 4.236 4.320 0.000 0.000 0.208 36 K C 1.987 178.313 176.600 -0.457 0.000 1.048 36 K CA 1.720 57.332 56.287 -1.126 0.000 0.928 36 K CB -1.040 31.060 32.500 -0.667 0.000 0.713 36 K HN 0.365 nan 8.250 nan 0.000 0.442 37 T N 1.411 115.830 114.554 -0.224 0.000 2.812 37 T HA 0.097 4.447 4.350 0.000 0.000 0.264 37 T C 1.864 176.579 174.700 0.025 0.000 1.042 37 T CA 1.534 63.602 62.100 -0.052 0.000 1.140 37 T CB -0.249 68.603 68.868 -0.027 0.000 0.870 37 T HN 0.264 nan 8.240 nan 0.000 0.445 38 L N 0.925 122.138 121.223 -0.016 0.000 2.042 38 L HA -0.128 4.212 4.340 0.000 0.000 0.210 38 L C 3.063 179.982 176.870 0.081 0.000 1.076 38 L CA 1.365 56.248 54.840 0.072 0.000 0.749 38 L CB -0.711 41.293 42.059 -0.092 0.000 0.893 38 L HN 0.249 nan 8.230 nan 0.000 0.432 39 A N -0.714 122.083 122.820 -0.038 0.000 1.898 39 A HA -0.282 4.038 4.320 0.000 0.000 0.216 39 A C 2.114 179.729 177.584 0.051 0.000 1.181 39 A CA 1.877 53.909 52.037 -0.008 0.000 0.620 39 A CB -0.797 18.217 19.000 0.023 0.000 0.819 39 A HN 0.504 nan 8.150 nan 0.000 0.442 40 H N -0.125 118.940 119.070 -0.008 0.000 2.321 40 H HA 0.017 4.573 4.556 0.000 0.000 0.300 40 H C 1.733 177.136 175.328 0.125 0.000 1.087 40 H CA 1.944 58.044 56.048 0.087 0.000 1.319 40 H CB -0.240 29.571 29.762 0.081 0.000 1.379 40 H HN 0.354 nan 8.280 nan 0.000 0.501 41 L N -0.524 120.761 121.223 0.104 0.000 2.141 41 L HA -0.121 4.219 4.340 0.000 0.000 0.209 41 L C 2.325 179.202 176.870 0.011 0.000 1.094 41 L CA 0.702 55.576 54.840 0.056 0.000 0.763 41 L CB -0.307 41.806 42.059 0.091 0.000 0.908 41 L HN 0.310 nan 8.230 nan 0.000 0.437 42 L N 0.215 121.452 121.223 0.024 0.000 2.056 42 L HA -0.191 4.149 4.340 0.000 0.000 0.207 42 L C 2.508 179.358 176.870 -0.033 0.000 1.078 42 L CA 1.794 56.624 54.840 -0.017 0.000 0.749 42 L CB -0.527 41.510 42.059 -0.037 0.000 0.901 42 L HN 0.101 nan 8.230 nan 0.000 0.433 43 K N -1.478 118.846 120.400 -0.126 0.000 2.026 43 K HA -0.158 4.162 4.320 0.000 0.000 0.208 43 K C -0.385 176.027 176.600 -0.313 0.000 1.048 43 K CA 1.186 57.322 56.287 -0.251 0.000 0.929 43 K CB -0.101 32.128 32.500 -0.452 0.000 0.713 43 K HN 0.264 nan 8.250 nan 0.000 0.439 44 Y N 0.756 121.014 120.300 -0.070 0.000 2.328 44 Y HA 0.292 4.842 4.550 0.000 0.000 0.333 44 Y C -0.811 175.086 175.900 -0.004 0.000 0.958 44 Y CA -1.501 56.565 58.100 -0.057 0.000 1.167 44 Y CB 1.501 39.839 38.460 -0.204 0.000 1.151 44 Y HN -0.009 nan 8.280 nan 0.000 0.470 45 D N 1.293 121.835 120.400 0.236 0.000 2.502 45 D HA 0.213 4.853 4.640 0.000 0.000 0.249 45 D C 0.104 176.510 176.300 0.177 0.000 1.092 45 D CA -0.176 53.934 54.000 0.184 0.000 0.839 45 D CB 2.065 42.995 40.800 0.217 0.000 1.264 45 D HN 0.504 nan 8.370 nan 0.000 0.511 46 S N 2.867 118.630 115.700 0.106 0.000 2.474 46 S HA -0.054 4.416 4.470 0.000 0.000 0.235 46 S C 1.736 176.314 174.600 -0.037 0.000 0.997 46 S CA 0.355 58.611 58.200 0.093 0.000 0.949 46 S CB 0.278 63.514 63.200 0.060 0.000 0.766 46 S HN 0.574 nan 8.310 nan 0.000 0.517 47 I N -0.857 119.557 120.570 -0.259 0.000 2.900 47 I HA 0.118 4.288 4.170 0.000 0.000 0.251 47 I C 1.279 176.821 176.117 -0.959 0.000 1.102 47 I CA 1.020 61.920 61.300 -0.668 0.000 1.457 47 I CB -1.298 36.124 38.000 -0.963 0.000 1.285 47 I HN 0.233 nan 8.210 nan 0.000 0.459 48 Y N 0.252 120.377 120.300 -0.291 0.000 2.482 48 Y HA 0.198 4.748 4.550 0.000 0.000 0.270 48 Y C 0.889 176.693 175.900 -0.161 0.000 1.152 48 Y CA -0.443 57.469 58.100 -0.314 0.000 1.292 48 Y CB -0.736 37.589 38.460 -0.224 0.000 1.070 48 Y HN 0.282 nan 8.280 nan 0.000 0.528 49 H N -1.785 117.331 119.070 0.077 0.000 1.452 49 H HA -0.241 4.315 4.556 0.000 0.000 0.090 49 H C 0.316 175.715 175.328 0.118 0.000 1.290 49 H CA -0.346 55.752 56.048 0.083 0.000 1.901 49 H CB -0.577 29.208 29.762 0.037 0.000 2.257 49 H HN 0.071 nan 8.280 nan 0.000 0.961 50 R N 1.471 122.120 120.500 0.248 0.000 2.538 50 R HA 0.106 4.446 4.340 0.000 0.000 0.282 50 R C -0.887 175.499 176.300 0.143 0.000 1.009 50 R CA 0.049 56.240 56.100 0.151 0.000 1.063 50 R CB -0.246 30.118 30.300 0.107 0.000 0.945 50 R HN 0.352 nan 8.270 nan 0.000 0.414 51 F N 7.461 127.417 119.950 0.010 0.000 2.578 51 F HA 0.207 4.734 4.527 0.000 0.000 0.376 51 F C -1.504 174.325 175.800 0.048 0.000 1.085 51 F CA -1.900 56.129 58.000 0.048 0.000 1.260 51 F CB 0.648 39.669 39.000 0.035 0.000 1.095 51 F HN 0.565 nan 8.300 nan 0.000 0.573 52 P HA 0.310 nan 4.420 nan 0.000 0.237 52 P C -0.292 176.807 177.300 -0.335 0.000 1.788 52 P CA 0.277 63.157 63.100 -0.365 0.000 1.061 52 P CB -0.055 31.462 31.700 -0.305 0.000 1.967 53 G N -0.347 108.452 108.800 -0.001 0.000 2.320 53 G HA2 0.442 4.402 3.960 0.000 0.000 0.297 53 G HA3 0.442 4.402 3.960 0.000 0.000 0.297 53 G C -1.544 173.577 174.900 0.368 0.000 1.344 53 G CA -0.493 44.761 45.100 0.256 0.000 0.851 53 G HN 0.328 nan 8.290 nan 0.000 0.567 54 E N -1.042 119.328 120.200 0.283 0.000 2.249 54 E HA 0.653 5.003 4.350 0.000 0.000 0.280 54 E C -0.429 176.264 176.600 0.155 0.000 1.016 54 E CA -0.533 55.978 56.400 0.186 0.000 0.830 54 E CB 1.777 31.556 29.700 0.132 0.000 1.081 54 E HN 1.470 nan 8.360 nan 0.000 0.395 55 V N 0.982 120.949 119.914 0.088 0.000 2.483 55 V HA 0.839 4.959 4.120 0.000 0.000 0.297 55 V C 0.174 176.338 176.094 0.116 0.000 1.027 55 V CA -0.193 62.129 62.300 0.037 0.000 0.855 55 V CB 0.815 32.586 31.823 -0.087 0.000 0.995 55 V HN 1.173 nan 8.190 nan 0.000 0.424 56 A N 4.573 127.500 122.820 0.178 0.000 2.483 56 A HA 1.113 5.433 4.320 0.000 0.000 0.286 56 A C -1.338 176.488 177.584 0.404 0.000 1.207 56 A CA -0.661 51.509 52.037 0.221 0.000 0.764 56 A CB 2.242 21.288 19.000 0.078 0.000 1.341 56 A HN 1.544 nan 8.150 nan 0.000 0.428 57 Y N -1.377 119.080 120.300 0.261 0.000 2.641 57 Y HA 0.653 5.203 4.550 0.000 0.000 0.333 57 Y C -1.245 174.822 175.900 0.277 0.000 1.174 57 Y CA -0.884 57.378 58.100 0.270 0.000 1.057 57 Y CB 0.757 39.280 38.460 0.106 0.000 1.322 57 Y HN 0.847 nan 8.280 nan 0.000 0.457 58 D N -0.201 120.423 120.400 0.373 0.000 2.837 58 D HA 0.385 5.025 4.640 0.000 0.000 0.294 58 D C 0.593 177.061 176.300 0.280 0.000 1.158 58 D CA 0.065 54.216 54.000 0.251 0.000 1.073 58 D CB 0.124 41.057 40.800 0.222 0.000 1.419 58 D HN 0.745 nan 8.370 nan 0.000 0.584 59 D N -2.113 118.392 120.400 0.176 0.000 2.264 59 D HA 0.111 4.751 4.640 0.000 0.000 0.208 59 D C 1.770 178.073 176.300 0.005 0.000 0.966 59 D CA 2.464 56.521 54.000 0.095 0.000 0.864 59 D CB -0.688 40.150 40.800 0.063 0.000 0.933 59 D HN 0.535 nan 8.370 nan 0.000 0.499 60 Q N -1.778 118.015 119.800 -0.012 0.000 2.316 60 Q HA 0.509 4.849 4.340 0.000 0.000 0.235 60 Q C 0.083 175.731 176.000 -0.586 0.000 0.863 60 Q CA -0.001 55.635 55.803 -0.279 0.000 0.939 60 Q CB 0.297 28.864 28.738 -0.285 0.000 1.108 60 Q HN 0.746 nan 8.270 nan 0.000 0.522 61 Y N -1.816 118.413 120.300 -0.118 0.000 2.562 61 Y HA 0.643 5.193 4.550 0.000 0.000 0.345 61 Y C -0.752 174.941 175.900 -0.345 0.000 1.045 61 Y CA -1.698 56.204 58.100 -0.330 0.000 1.028 61 Y CB 1.995 40.071 38.460 -0.641 0.000 1.297 61 Y HN 0.150 nan 8.280 nan 0.000 0.463 62 L N 2.258 123.347 121.223 -0.223 0.000 2.325 62 L HA 0.429 4.769 4.340 0.000 0.000 0.279 62 L C -1.310 175.344 176.870 -0.360 0.000 1.054 62 L CA -0.709 54.013 54.840 -0.197 0.000 0.804 62 L CB 0.399 42.314 42.059 -0.241 0.000 1.200 62 L HN 0.470 nan 8.230 nan 0.000 0.436 63 Y N 2.506 122.836 120.300 0.051 0.000 2.326 63 Y HA 0.588 5.138 4.550 0.000 0.000 0.331 63 Y C -0.418 175.499 175.900 0.029 0.000 0.962 63 Y CA -0.967 57.158 58.100 0.041 0.000 1.167 63 Y CB 1.625 40.100 38.460 0.026 0.000 1.148 63 Y HN 0.128 nan 8.280 nan 0.000 0.463 64 V N 3.581 123.596 119.914 0.169 0.000 2.407 64 V HA 0.228 4.348 4.120 0.000 0.000 0.291 64 V C -0.436 175.795 176.094 0.228 0.000 1.018 64 V CA -1.161 61.215 62.300 0.128 0.000 0.842 64 V CB 1.324 33.183 31.823 0.060 0.000 0.996 64 V HN 0.884 nan 8.190 nan 0.000 0.426 65 D N 4.222 124.765 120.400 0.238 0.000 2.708 65 D HA -0.195 4.445 4.640 0.000 0.000 0.236 65 D C 1.287 177.699 176.300 0.187 0.000 1.146 65 D CA 1.530 55.672 54.000 0.237 0.000 0.662 65 D CB -0.911 40.081 40.800 0.321 0.000 1.059 65 D HN 1.451 nan 8.370 nan 0.000 0.428 66 G N -1.434 107.467 108.800 0.169 0.000 2.198 66 G HA2 -0.129 3.831 3.960 0.000 0.000 0.260 66 G HA3 -0.129 3.831 3.960 0.000 0.000 0.260 66 G C 0.299 175.301 174.900 0.171 0.000 1.025 66 G CA 1.145 46.328 45.100 0.139 0.000 0.769 66 G HN 1.025 nan 8.290 nan 0.000 0.507 67 K N -0.755 119.772 120.400 0.212 0.000 2.413 67 K HA 0.980 5.300 4.320 0.000 0.000 0.257 67 K C 0.146 176.835 176.600 0.148 0.000 0.946 67 K CA 0.366 56.758 56.287 0.176 0.000 0.823 67 K CB 1.573 34.181 32.500 0.181 0.000 1.109 67 K HN 1.907 nan 8.250 nan 0.000 0.427 68 A N 2.162 125.025 122.820 0.072 0.000 2.450 68 A HA 0.710 5.030 4.320 0.000 0.000 0.255 68 A C -0.177 177.390 177.584 -0.028 0.000 1.096 68 A CA -0.212 51.740 52.037 -0.141 0.000 0.778 68 A CB -0.423 18.381 19.000 -0.326 0.000 1.031 68 A HN 0.785 nan 8.150 nan 0.000 0.494 69 I N 2.255 122.808 120.570 -0.028 0.000 2.439 69 I HA 0.297 4.467 4.170 0.000 0.000 0.285 69 I C 0.261 176.410 176.117 0.054 0.000 1.021 69 I CA -0.745 60.580 61.300 0.041 0.000 1.091 69 I CB 1.751 39.745 38.000 -0.009 0.000 1.242 69 I HN 0.778 nan 8.210 nan 0.000 0.439 70 R N 4.842 125.388 120.500 0.076 0.000 2.538 70 R HA 0.441 4.781 4.340 0.000 0.000 0.282 70 R C -0.656 175.502 176.300 -0.236 0.000 1.009 70 R CA 0.364 56.353 56.100 -0.185 0.000 1.063 70 R CB 0.466 30.668 30.300 -0.164 0.000 0.945 70 R HN 0.755 nan 8.270 nan 0.000 0.414 71 A N 3.677 126.301 122.820 -0.328 0.000 2.375 71 A HA 0.569 4.889 4.320 0.000 0.000 0.295 71 A C -0.797 176.633 177.584 -0.257 0.000 1.066 71 A CA -0.341 51.527 52.037 -0.282 0.000 0.722 71 A CB 1.334 20.165 19.000 -0.280 0.000 1.206 71 A HN 0.861 nan 8.150 nan 0.000 0.435 72 T N -1.529 112.891 114.554 -0.222 0.000 2.864 72 T HA 0.819 5.169 4.350 0.000 0.000 0.289 72 T C -0.265 174.355 174.700 -0.133 0.000 1.082 72 T CA -0.174 61.813 62.100 -0.187 0.000 1.009 72 T CB 1.960 70.697 68.868 -0.218 0.000 1.234 72 T HN 1.827 nan 8.240 nan 0.000 0.526 73 A N 1.161 123.919 122.820 -0.104 0.000 3.258 73 A HA 0.632 4.952 4.320 0.000 0.000 0.318 73 A C -0.593 176.962 177.584 -0.048 0.000 0.990 73 A CA -0.568 51.433 52.037 -0.059 0.000 0.885 73 A CB 0.074 19.046 19.000 -0.047 0.000 1.090 73 A HN 0.742 nan 8.150 nan 0.000 0.479 74 V N 1.667 121.550 119.914 -0.052 0.000 2.334 74 V HA 0.475 4.595 4.120 0.000 0.000 0.281 74 V C 1.337 177.434 176.094 0.006 0.000 1.016 74 V CA 0.246 62.516 62.300 -0.050 0.000 0.832 74 V CB 0.714 32.470 31.823 -0.111 0.000 0.999 74 V HN 0.794 nan 8.190 nan 0.000 0.439 75 K N 2.955 123.371 120.400 0.027 0.000 2.103 75 K HA -0.072 4.248 4.320 0.000 0.000 0.204 75 K C 0.821 177.492 176.600 0.119 0.000 1.052 75 K CA 1.461 57.800 56.287 0.087 0.000 0.945 75 K CB -0.072 32.468 32.500 0.066 0.000 0.722 75 K HN 0.702 nan 8.250 nan 0.000 0.443 76 D N -0.111 120.307 120.400 0.030 0.000 2.347 76 D HA 0.188 4.828 4.640 0.000 0.000 0.235 76 D C -1.845 174.381 176.300 -0.123 0.000 1.149 76 D CA -2.686 51.294 54.000 -0.033 0.000 0.850 76 D CB 1.803 42.581 40.800 -0.037 0.000 1.061 76 D HN 0.008 nan 8.370 nan 0.000 0.487 77 P HA -0.177 nan 4.420 nan 0.000 0.222 77 P C 1.005 178.178 177.300 -0.211 0.000 1.147 77 P CA 0.843 63.752 63.100 -0.318 0.000 0.790 77 P CB -0.081 31.102 31.700 -0.862 0.000 0.780 78 K N -0.131 120.151 120.400 -0.197 0.000 2.362 78 K HA -0.052 4.268 4.320 0.000 0.000 0.200 78 K C 1.498 178.054 176.600 -0.073 0.000 1.046 78 K CA 0.988 57.212 56.287 -0.105 0.000 0.952 78 K CB -1.388 31.055 32.500 -0.095 0.000 0.753 78 K HN 0.359 nan 8.250 nan 0.000 0.466 79 E N -0.004 120.137 120.200 -0.098 0.000 2.481 79 E HA 0.279 4.629 4.350 0.000 0.000 0.198 79 E C -0.016 176.484 176.600 -0.168 0.000 1.027 79 E CA -0.241 56.097 56.400 -0.104 0.000 0.900 79 E CB 0.093 29.739 29.700 -0.089 0.000 0.993 79 E HN 0.510 nan 8.360 nan 0.000 0.482 80 I N 4.082 124.507 120.570 -0.243 0.000 2.471 80 I HA 0.047 4.217 4.170 0.000 0.000 0.286 80 I C -1.942 173.851 176.117 -0.540 0.000 1.079 80 I CA -1.728 59.269 61.300 -0.506 0.000 1.398 80 I CB 0.472 37.966 38.000 -0.843 0.000 1.403 80 I HN -0.214 nan 8.210 nan 0.000 0.530 81 P HA 0.062 nan 4.420 nan 0.000 0.225 81 P C 0.195 177.390 177.300 -0.175 0.000 1.830 81 P CA -0.203 62.757 63.100 -0.233 0.000 1.051 81 P CB -0.207 31.395 31.700 -0.163 0.000 1.929 82 W N 1.831 123.136 121.300 0.008 0.000 2.363 82 W HA -0.111 4.549 4.660 0.000 0.000 0.296 82 W C 2.438 178.961 176.519 0.006 0.000 1.212 82 W CA 0.808 58.158 57.345 0.007 0.000 1.260 82 W CB -0.955 28.515 29.460 0.015 0.000 1.131 82 W HN 0.208 nan 8.180 nan 0.000 0.530 83 A N 0.955 123.909 122.820 0.223 0.000 1.933 83 A HA -0.190 4.130 4.320 0.000 0.000 0.218 83 A C 1.880 179.517 177.584 0.088 0.000 1.175 83 A CA 2.495 54.611 52.037 0.131 0.000 0.628 83 A CB -1.315 17.740 19.000 0.092 0.000 0.814 83 A HN 0.344 nan 8.150 nan 0.000 0.444 84 E N -0.601 119.635 120.200 0.060 0.000 2.204 84 E HA 0.180 4.530 4.350 0.000 0.000 0.194 84 E C 1.886 178.518 176.600 0.053 0.000 0.989 84 E CA 1.494 57.917 56.400 0.038 0.000 0.824 84 E CB -0.805 28.898 29.700 0.005 0.000 0.756 84 E HN 1.004 nan 8.360 nan 0.000 0.477 85 A N -1.022 121.844 122.820 0.076 0.000 2.275 85 A HA 0.504 4.824 4.320 0.000 0.000 0.212 85 A C 2.172 179.822 177.584 0.109 0.000 1.201 85 A CA 1.106 53.200 52.037 0.095 0.000 0.843 85 A CB -0.381 18.684 19.000 0.108 0.000 0.873 85 A HN 1.498 nan 8.150 nan 0.000 0.492 86 G N -1.024 107.839 108.800 0.104 0.000 2.147 86 G HA2 -0.197 3.763 3.960 0.000 0.000 0.244 86 G HA3 -0.197 3.763 3.960 0.000 0.000 0.244 86 G C 0.128 175.082 174.900 0.091 0.000 1.005 86 G CA 0.213 45.365 45.100 0.086 0.000 0.713 86 G HN 0.751 nan 8.290 nan 0.000 0.515 87 V N 0.521 120.518 119.914 0.138 0.000 2.455 87 V HA 0.556 4.676 4.120 0.000 0.000 0.273 87 V C 1.586 177.696 176.094 0.027 0.000 1.045 87 V CA 0.982 63.344 62.300 0.104 0.000 0.976 87 V CB 1.211 33.172 31.823 0.230 0.000 0.993 87 V HN 0.512 nan 8.190 nan 0.000 0.475 88 G N 4.025 112.807 108.800 -0.030 0.000 2.709 88 G HA2 0.186 4.146 3.960 0.000 0.000 0.208 88 G HA3 0.186 4.146 3.960 0.000 0.000 0.208 88 G C 0.243 175.068 174.900 -0.126 0.000 1.129 88 G CA 0.197 45.262 45.100 -0.058 0.000 0.793 88 G HN 0.509 nan 8.290 nan 0.000 0.524 89 V N 1.630 121.448 119.914 -0.159 0.000 2.378 89 V HA 0.471 4.591 4.120 0.000 0.000 0.288 89 V C -0.613 175.279 176.094 -0.337 0.000 1.016 89 V CA -0.758 61.425 62.300 -0.194 0.000 0.840 89 V CB 1.802 33.554 31.823 -0.118 0.000 0.994 89 V HN -0.065 nan 8.190 nan 0.000 0.431 90 V N 6.461 126.093 119.914 -0.470 0.000 2.398 90 V HA 0.468 4.588 4.120 0.000 0.000 0.286 90 V C -0.003 175.860 176.094 -0.385 0.000 1.026 90 V CA -0.448 61.438 62.300 -0.691 0.000 0.868 90 V CB 1.836 32.944 31.823 -1.192 0.000 0.982 90 V HN 0.695 nan 8.190 nan 0.000 0.443 91 I N 4.177 124.593 120.570 -0.257 0.000 2.312 91 I HA 0.272 4.442 4.170 0.000 0.000 0.291 91 I C 0.221 176.307 176.117 -0.052 0.000 1.031 91 I CA -0.122 61.117 61.300 -0.102 0.000 1.293 91 I CB 1.023 39.011 38.000 -0.020 0.000 1.403 91 I HN 0.547 nan 8.210 nan 0.000 0.484 92 E N 5.493 125.693 120.200 0.000 0.000 2.042 92 E HA 0.205 4.555 4.350 0.000 0.000 0.260 92 E C -0.102 176.596 176.600 0.163 0.000 0.975 92 E CA -0.421 56.050 56.400 0.119 0.000 0.799 92 E CB 0.455 30.262 29.700 0.178 0.000 1.131 92 E HN 0.517 nan 8.360 nan 0.000 0.423 93 S N 1.192 116.997 115.700 0.175 0.000 2.711 93 S HA 0.037 4.507 4.470 0.000 0.000 0.247 93 S C 1.118 175.804 174.600 0.143 0.000 1.079 93 S CA 0.057 58.349 58.200 0.154 0.000 1.050 93 S CB -0.078 63.211 63.200 0.148 0.000 0.885 93 S HN 0.409 nan 8.310 nan 0.000 0.498 94 T N -2.100 112.547 114.554 0.155 0.000 3.014 94 T HA 0.378 4.728 4.350 0.000 0.000 0.263 94 T C 1.876 176.571 174.700 -0.009 0.000 1.078 94 T CA 1.121 63.270 62.100 0.082 0.000 1.135 94 T CB -0.610 68.297 68.868 0.065 0.000 0.895 94 T HN 1.280 nan 8.240 nan 0.000 0.480 95 G N 0.558 109.354 108.800 -0.007 0.000 2.199 95 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 95 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 95 G C 0.948 175.775 174.900 -0.122 0.000 0.982 95 G CA 0.606 45.682 45.100 -0.040 0.000 0.632 95 G HN 1.485 nan 8.290 nan 0.000 0.529 96 V N -3.375 116.361 119.914 -0.296 0.000 3.605 96 V HA 0.673 4.793 4.120 0.000 0.000 0.284 96 V C 0.935 176.706 176.094 -0.537 0.000 1.386 96 V CA 0.507 62.518 62.300 -0.483 0.000 1.053 96 V CB -0.301 31.117 31.823 -0.676 0.000 0.857 96 V HN 0.332 nan 8.190 nan 0.000 0.436 97 F N 1.968 121.958 119.950 0.067 0.000 2.831 97 F HA 0.417 4.944 4.527 0.000 0.000 0.355 97 F C 1.691 177.535 175.800 0.073 0.000 1.341 97 F CA -0.186 57.855 58.000 0.068 0.000 1.201 97 F CB -0.002 39.053 39.000 0.091 0.000 1.058 97 F HN 0.163 nan 8.300 nan 0.000 0.514 98 T N -4.499 110.150 114.554 0.159 0.000 3.067 98 T HA 0.034 4.384 4.350 0.000 0.000 0.257 98 T C 0.383 175.146 174.700 0.106 0.000 1.105 98 T CA 0.104 62.276 62.100 0.119 0.000 1.104 98 T CB -0.191 68.718 68.868 0.068 0.000 0.925 98 T HN -0.094 nan 8.240 nan 0.000 0.498 99 D N 1.799 122.266 120.400 0.112 0.000 2.383 99 D HA 0.513 5.153 4.640 0.000 0.000 0.252 99 D C 1.224 177.586 176.300 0.103 0.000 1.166 99 D CA 0.053 54.109 54.000 0.093 0.000 0.879 99 D CB 1.368 42.220 40.800 0.087 0.000 1.164 99 D HN 0.277 nan 8.370 nan 0.000 0.462 100 A N 2.868 125.736 122.820 0.081 0.000 2.019 100 A HA -0.168 4.152 4.320 0.000 0.000 0.219 100 A C 1.955 179.578 177.584 0.065 0.000 1.164 100 A CA 2.103 54.188 52.037 0.079 0.000 0.644 100 A CB -0.835 18.206 19.000 0.067 0.000 0.805 100 A HN 0.679 nan 8.150 nan 0.000 0.449 101 D N -0.045 120.388 120.400 0.056 0.000 2.218 101 D HA -0.135 4.505 4.640 0.000 0.000 0.204 101 D C 2.034 178.351 176.300 0.028 0.000 0.976 101 D CA 1.655 55.679 54.000 0.040 0.000 0.853 101 D CB -0.419 40.403 40.800 0.038 0.000 0.939 101 D HN 0.676 nan 8.370 nan 0.000 0.481 102 K N -0.565 119.866 120.400 0.052 0.000 2.166 102 K HA 0.322 4.642 4.320 0.000 0.000 0.201 102 K C 2.729 179.287 176.600 -0.070 0.000 1.052 102 K CA 0.662 56.964 56.287 0.025 0.000 0.969 102 K CB 0.198 32.810 32.500 0.186 0.000 0.761 102 K HN 0.274 nan 8.250 nan 0.000 0.459 103 A N 2.800 125.646 122.820 0.043 0.000 2.015 103 A HA -0.178 4.142 4.320 0.000 0.000 0.219 103 A C 1.932 179.540 177.584 0.040 0.000 1.163 103 A CA 1.420 53.501 52.037 0.073 0.000 0.646 103 A CB -0.443 18.662 19.000 0.176 0.000 0.806 103 A HN 0.357 nan 8.150 nan 0.000 0.448 104 K N -0.371 120.039 120.400 0.018 0.000 2.504 104 K HA 0.235 4.555 4.320 0.000 0.000 0.195 104 K C 1.642 178.233 176.600 -0.016 0.000 1.036 104 K CA 0.935 57.239 56.287 0.028 0.000 0.984 104 K CB -0.341 32.180 32.500 0.036 0.000 0.788 104 K HN 0.217 nan 8.250 nan 0.000 0.488 105 A N 1.750 124.502 122.820 -0.114 0.000 2.070 105 A HA -0.153 4.167 4.320 0.000 0.000 0.220 105 A C 1.550 179.075 177.584 -0.099 0.000 1.159 105 A CA 1.028 52.974 52.037 -0.152 0.000 0.656 105 A CB -0.772 18.065 19.000 -0.271 0.000 0.800 105 A HN 0.408 nan 8.150 nan 0.000 0.453 106 H N 0.051 119.143 119.070 0.036 0.000 2.421 106 H HA -0.049 4.507 4.556 0.000 0.000 0.298 106 H C 1.907 177.292 175.328 0.096 0.000 1.087 106 H CA 1.532 57.661 56.048 0.135 0.000 1.330 106 H CB -0.270 29.489 29.762 -0.006 0.000 1.388 106 H HN 0.481 nan 8.280 nan 0.000 0.526 107 L N 0.424 121.728 121.223 0.135 0.000 2.141 107 L HA -0.118 4.222 4.340 0.000 0.000 0.209 107 L C 2.887 179.802 176.870 0.074 0.000 1.094 107 L CA 1.384 56.268 54.840 0.073 0.000 0.763 107 L CB -0.683 41.393 42.059 0.029 0.000 0.908 107 L HN 0.347 nan 8.230 nan 0.000 0.437 108 E N 0.825 121.066 120.200 0.068 0.000 2.204 108 E HA -0.085 4.265 4.350 0.000 0.000 0.194 108 E C 2.210 178.857 176.600 0.078 0.000 0.989 108 E CA 1.083 57.513 56.400 0.049 0.000 0.824 108 E CB -1.030 28.680 29.700 0.016 0.000 0.756 108 E HN 0.569 nan 8.360 nan 0.000 0.477 109 G N -1.387 107.506 108.800 0.156 0.000 2.744 109 G HA2 0.338 4.298 3.960 0.000 0.000 0.211 109 G HA3 0.338 4.298 3.960 0.000 0.000 0.211 109 G C 1.367 176.406 174.900 0.232 0.000 1.143 109 G CA 0.700 45.919 45.100 0.199 0.000 0.788 109 G HN 1.520 nan 8.290 nan 0.000 0.534 110 G N -1.606 107.307 108.800 0.187 0.000 2.192 110 G HA2 0.188 4.148 3.960 0.000 0.000 0.193 110 G HA3 0.188 4.148 3.960 0.000 0.000 0.193 110 G C 0.510 175.468 174.900 0.096 0.000 0.999 110 G CA 0.137 45.314 45.100 0.128 0.000 0.659 110 G HN 1.178 nan 8.290 nan 0.000 0.503 111 A N -0.049 122.821 122.820 0.082 0.000 2.425 111 A HA 0.723 5.043 4.320 0.000 0.000 0.242 111 A C 1.315 178.870 177.584 -0.049 0.000 1.077 111 A CA 1.753 53.753 52.037 -0.062 0.000 0.781 111 A CB 0.577 19.423 19.000 -0.257 0.000 1.020 111 A HN 1.581 nan 8.150 nan 0.000 0.494 112 K N 0.670 121.029 120.400 -0.068 0.000 2.365 112 K HA 0.237 4.557 4.320 0.000 0.000 0.195 112 K C 0.507 177.086 176.600 -0.035 0.000 1.079 112 K CA 0.887 57.131 56.287 -0.071 0.000 0.979 112 K CB 0.211 32.680 32.500 -0.052 0.000 0.929 112 K HN 0.637 nan 8.250 nan 0.000 0.523 113 K N 0.262 120.646 120.400 -0.028 0.000 2.468 113 K HA 0.594 4.914 4.320 0.000 0.000 0.252 113 K C -1.642 174.920 176.600 -0.063 0.000 0.932 113 K CA -0.839 55.462 56.287 0.024 0.000 0.794 113 K CB 2.172 34.700 32.500 0.047 0.000 1.241 113 K HN -0.008 nan 8.250 nan 0.000 0.428 114 V N 3.809 123.713 119.914 -0.016 0.000 2.531 114 V HA 0.477 4.597 4.120 0.000 0.000 0.301 114 V C -0.224 175.857 176.094 -0.022 0.000 1.034 114 V CA -0.831 61.434 62.300 -0.060 0.000 0.865 114 V CB 1.752 33.587 31.823 0.019 0.000 0.995 114 V HN 0.615 nan 8.190 nan 0.000 0.424 115 I N 5.800 126.336 120.570 -0.057 0.000 2.330 115 I HA 0.412 4.582 4.170 0.000 0.000 0.286 115 I C -0.209 175.915 176.117 0.011 0.000 1.025 115 I CA -0.200 61.081 61.300 -0.032 0.000 1.197 115 I CB 1.177 39.134 38.000 -0.072 0.000 1.358 115 I HN 0.456 nan 8.210 nan 0.000 0.467 116 I N 5.669 126.270 120.570 0.051 0.000 2.396 116 I HA 0.048 4.218 4.170 0.000 0.000 0.289 116 I C 1.119 177.304 176.117 0.114 0.000 1.056 116 I CA -0.073 61.284 61.300 0.094 0.000 1.365 116 I CB 0.974 39.036 38.000 0.104 0.000 1.407 116 I HN 0.592 nan 8.210 nan 0.000 0.509 117 T N 3.289 117.933 114.554 0.149 0.000 3.607 117 T HA 0.667 5.017 4.350 0.000 0.000 0.225 117 T C -0.004 174.835 174.700 0.232 0.000 0.904 117 T CA -0.427 61.830 62.100 0.262 0.000 0.962 117 T CB -0.371 68.669 68.868 0.286 0.000 1.221 117 T HN 0.745 nan 8.240 nan 0.000 0.641 118 A N 1.194 124.114 122.820 0.168 0.000 2.549 118 A HA 0.685 5.005 4.320 0.000 0.000 0.291 118 A C -3.220 174.406 177.584 0.070 0.000 1.034 118 A CA -1.628 50.450 52.037 0.070 0.000 0.655 118 A CB 0.202 19.226 19.000 0.040 0.000 1.299 118 A HN 0.232 nan 8.150 nan 0.000 0.427 119 P HA 0.406 nan 4.420 nan 0.000 0.265 119 P C -0.206 177.117 177.300 0.039 0.000 1.187 119 P CA 0.754 63.874 63.100 0.033 0.000 0.766 119 P CB 0.803 32.511 31.700 0.013 0.000 0.820 120 A N 1.482 124.325 122.820 0.040 0.000 2.437 120 A HA 0.861 5.181 4.320 0.000 0.000 0.292 120 A C -0.625 176.981 177.584 0.036 0.000 1.173 120 A CA -0.563 51.502 52.037 0.046 0.000 0.785 120 A CB 1.165 20.198 19.000 0.055 0.000 1.351 120 A HN 0.431 nan 8.150 nan 0.000 0.431 121 K N -0.551 119.874 120.400 0.041 0.000 2.345 121 K HA 0.628 4.948 4.320 0.000 0.000 0.255 121 K C 0.806 177.429 176.600 0.039 0.000 0.934 121 K CA -0.059 56.249 56.287 0.035 0.000 0.801 121 K CB 0.883 33.403 32.500 0.033 0.000 1.137 121 K HN 2.709 nan 8.250 nan 0.000 0.424 122 G N 0.992 109.811 108.800 0.033 0.000 2.162 122 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 122 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 122 G C 0.352 175.275 174.900 0.039 0.000 0.976 122 G CA 0.445 45.566 45.100 0.035 0.000 0.655 122 G HN 1.326 nan 8.290 nan 0.000 0.533 123 E N 0.881 121.102 120.200 0.035 0.000 2.422 123 E HA 0.114 4.464 4.350 0.000 0.000 0.260 123 E C 0.453 177.063 176.600 0.016 0.000 1.108 123 E CA 0.455 56.874 56.400 0.032 0.000 0.943 123 E CB 0.519 30.233 29.700 0.024 0.000 0.961 123 E HN 0.182 nan 8.360 nan 0.000 0.443 124 D N 1.090 121.501 120.400 0.017 0.000 2.149 124 D HA 0.133 4.773 4.640 0.000 0.000 0.201 124 D C 0.654 176.856 176.300 -0.164 0.000 0.972 124 D CA 0.969 54.971 54.000 0.004 0.000 0.835 124 D CB 0.258 41.108 40.800 0.084 0.000 0.966 124 D HN 0.466 nan 8.370 nan 0.000 0.476 125 I N -0.956 119.493 120.570 -0.201 0.000 2.882 125 I HA 0.097 4.267 4.170 0.000 0.000 0.298 125 I C -1.476 174.573 176.117 -0.113 0.000 1.462 125 I CA -0.308 60.834 61.300 -0.262 0.000 1.000 125 I CB 2.403 40.035 38.000 -0.613 0.000 1.340 125 I HN -0.347 nan 8.210 nan 0.000 0.462 126 T N 6.879 121.390 114.554 -0.072 0.000 2.771 126 T HA 0.632 4.982 4.350 0.000 0.000 0.281 126 T C -0.520 174.170 174.700 -0.016 0.000 0.982 126 T CA -0.197 61.888 62.100 -0.024 0.000 0.978 126 T CB 0.815 69.683 68.868 -0.001 0.000 0.930 126 T HN 0.258 nan 8.240 nan 0.000 0.447 127 I N 2.914 123.481 120.570 -0.006 0.000 2.465 127 I HA 0.479 4.649 4.170 0.000 0.000 0.291 127 I C -0.649 175.477 176.117 0.016 0.000 1.014 127 I CA -1.060 60.245 61.300 0.008 0.000 1.093 127 I CB 2.127 40.122 38.000 -0.007 0.000 1.267 127 I HN 0.248 nan 8.210 nan 0.000 0.431 128 V N 6.608 126.543 119.914 0.035 0.000 2.378 128 V HA 0.330 4.450 4.120 0.000 0.000 0.288 128 V C 0.327 176.450 176.094 0.048 0.000 1.016 128 V CA -0.764 61.556 62.300 0.033 0.000 0.840 128 V CB 1.456 33.306 31.823 0.045 0.000 0.994 128 V HN 0.602 nan 8.190 nan 0.000 0.431 129 M N 3.463 123.056 119.600 -0.011 0.000 2.260 129 M HA 0.230 4.710 4.480 0.000 0.000 0.348 129 M C 1.462 177.755 176.300 -0.011 0.000 1.342 129 M CA 1.352 56.613 55.300 -0.065 0.000 1.040 129 M CB -0.444 32.044 32.600 -0.186 0.000 1.810 129 M HN 1.037 nan 8.290 nan 0.000 0.453 130 G N 2.481 111.321 108.800 0.068 0.000 2.234 130 G HA2 -0.207 3.753 3.960 0.000 0.000 0.235 130 G HA3 -0.207 3.753 3.960 0.000 0.000 0.235 130 G C 0.526 175.538 174.900 0.187 0.000 0.997 130 G CA 0.275 45.455 45.100 0.134 0.000 0.623 130 G HN 0.536 nan 8.290 nan 0.000 0.514 131 V N 0.760 120.780 119.914 0.177 0.000 2.854 131 V HA 0.248 4.368 4.120 0.000 0.000 0.236 131 V C 1.390 177.516 176.094 0.054 0.000 1.157 131 V CA 1.697 64.051 62.300 0.090 0.000 1.187 131 V CB 0.368 32.229 31.823 0.062 0.000 0.949 131 V HN 0.716 nan 8.190 nan 0.000 0.488 132 N N 0.074 118.816 118.700 0.071 0.000 2.390 132 N HA -0.028 4.712 4.740 0.000 0.000 0.259 132 N C 1.209 176.724 175.510 0.009 0.000 1.395 132 N CA 0.033 53.086 53.050 0.004 0.000 0.852 132 N CB -0.640 37.856 38.487 0.015 0.000 1.371 132 N HN 0.670 nan 8.380 nan 0.000 0.491 133 H N -0.866 118.215 119.070 0.019 0.000 2.491 133 H HA 0.029 4.585 4.556 0.000 0.000 0.290 133 H C 1.278 176.654 175.328 0.079 0.000 1.050 133 H CA 1.526 57.592 56.048 0.030 0.000 1.309 133 H CB -0.450 29.307 29.762 -0.008 0.000 1.392 133 H HN 0.451 nan 8.280 nan 0.000 0.554 134 E N 1.844 121.800 120.200 -0.407 0.000 2.268 134 E HA 0.180 4.530 4.350 0.000 0.000 0.195 134 E C 2.314 178.894 176.600 -0.033 0.000 0.995 134 E CA 0.925 57.199 56.400 -0.210 0.000 0.836 134 E CB -0.546 28.998 29.700 -0.260 0.000 0.763 134 E HN 0.768 nan 8.360 nan 0.000 0.491 135 A N -0.698 122.127 122.820 0.007 0.000 2.167 135 A HA 0.208 4.528 4.320 0.000 0.000 0.214 135 A C 1.112 178.805 177.584 0.180 0.000 1.151 135 A CA 0.163 52.241 52.037 0.068 0.000 0.735 135 A CB -0.581 18.451 19.000 0.053 0.000 0.802 135 A HN 0.635 nan 8.150 nan 0.000 0.467 136 Y N 1.202 121.554 120.300 0.088 0.000 2.632 136 Y HA 0.190 4.740 4.550 0.000 0.000 0.329 136 Y C -0.322 175.653 175.900 0.124 0.000 1.174 136 Y CA -0.232 57.976 58.100 0.180 0.000 1.469 136 Y CB 0.331 38.856 38.460 0.108 0.000 1.242 136 Y HN 0.216 nan 8.280 nan 0.000 0.540 137 D N 9.432 129.517 120.400 -0.525 0.000 2.461 137 D HA 0.237 4.877 4.640 0.000 0.000 0.240 137 D C -1.979 173.721 176.300 -1.000 0.000 1.094 137 D CA -2.644 50.917 54.000 -0.732 0.000 0.868 137 D CB 1.673 42.031 40.800 -0.736 0.000 1.062 137 D HN 0.328 nan 8.370 nan 0.000 0.530 138 P HA -0.148 nan 4.420 nan 0.000 0.222 138 P C 1.163 178.321 177.300 -0.236 0.000 1.147 138 P CA 0.795 63.582 63.100 -0.521 0.000 0.790 138 P CB 0.200 31.791 31.700 -0.182 0.000 0.780 139 S N -1.081 114.464 115.700 -0.257 0.000 2.436 139 S HA -0.027 4.443 4.470 0.000 0.000 0.228 139 S C 2.173 176.659 174.600 -0.191 0.000 1.014 139 S CA 1.086 59.209 58.200 -0.128 0.000 0.950 139 S CB -0.897 62.230 63.200 -0.122 0.000 0.784 139 S HN 0.192 nan 8.310 nan 0.000 0.504 140 R N 0.228 120.446 120.500 -0.470 0.000 2.342 140 R HA 0.385 4.725 4.340 0.000 0.000 0.204 140 R C 0.377 176.271 176.300 -0.677 0.000 0.882 140 R CA 0.373 56.157 56.100 -0.527 0.000 1.041 140 R CB -0.880 29.130 30.300 -0.483 0.000 1.188 140 R HN 0.787 nan 8.270 nan 0.000 0.598 141 H N 0.587 119.307 119.070 -0.582 0.000 2.685 141 H HA 0.384 4.940 4.556 0.000 0.000 0.286 141 H C -0.082 175.118 175.328 -0.213 0.000 1.102 141 H CA -0.852 55.013 56.048 -0.304 0.000 1.254 141 H CB 0.954 30.688 29.762 -0.046 0.000 1.397 141 H HN 0.376 nan 8.280 nan 0.000 0.473 142 H N 2.055 121.250 119.070 0.209 0.000 2.695 142 H HA 0.140 4.696 4.556 0.000 0.000 0.267 142 H C 0.328 175.719 175.328 0.104 0.000 0.973 142 H CA 0.236 56.367 56.048 0.138 0.000 1.223 142 H CB 1.292 31.104 29.762 0.083 0.000 1.442 142 H HN 0.427 nan 8.280 nan 0.000 0.478 143 I N 2.852 123.537 120.570 0.192 0.000 2.330 143 I HA 0.268 4.438 4.170 0.000 0.000 0.286 143 I C -0.176 175.990 176.117 0.082 0.000 1.025 143 I CA -0.328 61.045 61.300 0.122 0.000 1.197 143 I CB 0.597 38.663 38.000 0.110 0.000 1.358 143 I HN -0.023 nan 8.210 nan 0.000 0.467 144 I N 4.222 124.828 120.570 0.060 0.000 2.465 144 I HA 0.284 4.454 4.170 0.000 0.000 0.291 144 I C 0.389 176.516 176.117 0.016 0.000 1.014 144 I CA -0.449 60.865 61.300 0.023 0.000 1.093 144 I CB 2.173 40.174 38.000 0.002 0.000 1.267 144 I HN 0.470 nan 8.210 nan 0.000 0.431 145 S N 3.467 119.175 115.700 0.013 0.000 2.508 145 S HA 0.283 4.753 4.470 0.000 0.000 0.284 145 S C 0.368 174.984 174.600 0.027 0.000 1.192 145 S CA -0.460 57.761 58.200 0.034 0.000 1.070 145 S CB 0.809 64.033 63.200 0.041 0.000 1.004 145 S HN 0.640 nan 8.310 nan 0.000 0.493 146 N N 2.992 121.727 118.700 0.059 0.000 2.276 146 N HA 0.403 5.143 4.740 0.000 0.000 0.212 146 N C 0.386 175.996 175.510 0.166 0.000 1.127 146 N CA 0.705 53.785 53.050 0.051 0.000 0.834 146 N CB -0.210 38.252 38.487 -0.042 0.000 1.014 146 N HN 0.971 nan 8.380 nan 0.000 0.491 147 A N -0.839 122.069 122.820 0.145 0.000 6.366 147 A HA -0.163 4.157 4.320 0.000 0.000 0.248 147 A C 0.477 178.167 177.584 0.176 0.000 2.181 147 A CA 0.577 52.694 52.037 0.134 0.000 0.702 147 A CB -2.026 17.037 19.000 0.105 0.000 1.003 147 A HN 0.741 nan 8.150 nan 0.000 0.367 151 T N 3.032 117.554 114.554 -0.053 0.000 2.788 151 T HA -0.083 4.267 4.350 0.000 0.000 0.268 151 T C 1.796 176.490 174.700 -0.009 0.000 1.044 151 T CA 1.259 63.352 62.100 -0.012 0.000 1.139 151 T CB -0.337 68.543 68.868 0.021 0.000 0.867 151 T HN 0.336 nan 8.240 nan 0.000 0.454 152 N N 1.147 119.846 118.700 -0.002 0.000 2.309 152 N HA -0.089 4.651 4.740 0.000 0.000 0.182 152 N C 2.208 177.677 175.510 -0.069 0.000 1.018 152 N CA 1.445 54.502 53.050 0.011 0.000 0.876 152 N CB -0.145 38.402 38.487 0.100 0.000 0.972 152 N HN 0.522 nan 8.380 nan 0.000 0.434 153 S N 0.559 116.108 115.700 -0.252 0.000 2.406 153 S HA 0.036 4.506 4.470 0.000 0.000 0.228 153 S C 2.051 176.583 174.600 -0.113 0.000 1.020 153 S CA 0.379 58.390 58.200 -0.316 0.000 0.965 153 S CB -0.294 62.338 63.200 -0.946 0.000 0.798 153 S HN 0.188 nan 8.310 nan 0.000 0.488 154 L N 0.959 122.147 121.223 -0.058 0.000 2.145 154 L HA 0.242 4.582 4.340 0.000 0.000 0.201 154 L C 3.219 180.134 176.870 0.075 0.000 1.075 154 L CA 0.852 55.730 54.840 0.063 0.000 0.773 154 L CB -0.841 41.324 42.059 0.176 0.000 0.936 154 L HN 0.423 nan 8.230 nan 0.000 0.451 155 A N 0.802 123.662 122.820 0.066 0.000 1.908 155 A HA -0.116 4.204 4.320 0.000 0.000 0.218 155 A C -0.116 177.491 177.584 0.038 0.000 1.181 155 A CA 1.685 53.758 52.037 0.061 0.000 0.627 155 A CB -1.766 17.269 19.000 0.059 0.000 0.818 155 A HN 0.261 nan 8.150 nan 0.000 0.445 156 P HA -0.101 nan 4.420 nan 0.000 0.215 156 P C 1.601 178.924 177.300 0.038 0.000 1.153 156 P CA 1.311 64.437 63.100 0.043 0.000 0.853 156 P CB -0.123 31.612 31.700 0.058 0.000 0.788 157 V N -0.932 119.006 119.914 0.040 0.000 2.358 157 V HA -0.222 3.898 4.120 0.000 0.000 0.246 157 V C 2.338 178.435 176.094 0.005 0.000 1.047 157 V CA 1.661 63.984 62.300 0.038 0.000 1.035 157 V CB -1.102 30.747 31.823 0.044 0.000 0.658 157 V HN 0.076 nan 8.190 nan 0.000 0.452 158 M N -0.110 119.474 119.600 -0.027 0.000 2.229 158 M HA -0.140 4.340 4.480 0.000 0.000 0.264 158 M C 2.121 178.385 176.300 -0.060 0.000 1.063 158 M CA 1.560 56.805 55.300 -0.092 0.000 1.114 158 M CB -1.252 31.243 32.600 -0.176 0.000 1.387 158 M HN 0.357 nan 8.290 nan 0.000 0.420 159 K N 0.488 120.871 120.400 -0.029 0.000 2.026 159 K HA -0.120 4.200 4.320 0.000 0.000 0.208 159 K C 1.866 178.443 176.600 -0.039 0.000 1.048 159 K CA 1.389 57.661 56.287 -0.026 0.000 0.929 159 K CB 0.077 32.574 32.500 -0.005 0.000 0.713 159 K HN 0.127 nan 8.250 nan 0.000 0.439 160 V N 1.818 121.716 119.914 -0.027 0.000 2.295 160 V HA -0.250 3.870 4.120 0.000 0.000 0.246 160 V C 2.361 178.407 176.094 -0.079 0.000 1.049 160 V CA 1.612 63.883 62.300 -0.050 0.000 1.024 160 V CB -0.366 31.451 31.823 -0.011 0.000 0.648 160 V HN 0.328 nan 8.190 nan 0.000 0.447 161 L N -0.069 121.154 121.223 0.000 0.000 2.046 161 L HA -0.193 4.147 4.340 0.000 0.000 0.208 161 L C 2.669 179.553 176.870 0.023 0.000 1.077 161 L CA 1.893 56.791 54.840 0.096 0.000 0.747 161 L CB -0.595 41.531 42.059 0.111 0.000 0.896 161 L HN 0.393 nan 8.230 nan 0.000 0.432 162 E N 0.828 121.010 120.200 -0.031 0.000 2.077 162 E HA -0.230 4.120 4.350 0.000 0.000 0.193 162 E C 1.940 178.497 176.600 -0.072 0.000 0.989 162 E CA 1.580 57.956 56.400 -0.040 0.000 0.800 162 E CB -0.000 29.670 29.700 -0.050 0.000 0.746 162 E HN 0.439 nan 8.360 nan 0.000 0.452 163 E N -0.680 119.455 120.200 -0.109 0.000 2.216 163 E HA 0.006 4.356 4.350 0.000 0.000 0.192 163 E C 1.807 178.278 176.600 -0.216 0.000 0.988 163 E CA 0.715 57.038 56.400 -0.129 0.000 0.834 163 E CB 0.024 29.660 29.700 -0.107 0.000 0.772 163 E HN 0.375 nan 8.360 nan 0.000 0.479 164 A N -0.155 122.429 122.820 -0.393 0.000 1.943 164 A HA 0.067 4.387 4.320 0.000 0.000 0.213 164 A C 1.448 178.578 177.584 -0.758 0.000 1.181 164 A CA 0.668 52.257 52.037 -0.746 0.000 0.653 164 A CB -0.018 18.205 19.000 -1.296 0.000 0.833 164 A HN 0.202 nan 8.150 nan 0.000 0.451 165 F N -1.540 118.397 119.950 -0.022 0.000 2.784 165 F HA 0.448 4.975 4.527 -0.000 0.000 0.316 165 F C 1.144 176.928 175.800 -0.025 0.000 1.026 165 F CA 0.298 58.285 58.000 -0.022 0.000 1.188 165 F CB 0.477 39.464 39.000 -0.022 0.000 0.999 165 F HN 0.357 nan 8.300 nan 0.000 0.605 166 G N 1.833 110.697 108.800 0.106 0.000 2.999 166 G HA2 -0.023 3.937 3.960 0.000 0.000 0.686 166 G HA3 -0.023 3.937 3.960 0.000 0.000 0.686 166 G C -1.265 173.669 174.900 0.057 0.000 1.057 166 G CA -0.928 44.205 45.100 0.055 0.000 0.784 166 G HN 0.079 nan 8.290 nan 0.000 0.575 167 V N 3.467 123.386 119.914 0.008 0.000 2.357 167 V HA 0.397 4.517 4.120 0.000 0.000 0.284 167 V C 1.318 177.396 176.094 -0.027 0.000 1.018 167 V CA 0.336 62.623 62.300 -0.022 0.000 0.841 167 V CB 1.459 33.235 31.823 -0.080 0.000 0.991 167 V HN 1.009 nan 8.190 nan 0.000 0.437 168 E N 4.845 125.034 120.200 -0.019 0.000 2.033 168 E HA -0.018 4.332 4.350 0.000 0.000 0.189 168 E C 0.500 177.091 176.600 -0.015 0.000 0.979 168 E CA 1.013 57.406 56.400 -0.012 0.000 0.802 168 E CB 0.405 30.101 29.700 -0.006 0.000 0.763 168 E HN 0.788 nan 8.360 nan 0.000 0.449 169 K N -1.781 118.606 120.400 -0.022 0.000 2.615 169 K HA 0.712 5.032 4.320 0.000 0.000 0.291 169 K C -1.682 174.906 176.600 -0.021 0.000 1.017 169 K CA -0.769 55.512 56.287 -0.010 0.000 0.882 169 K CB 1.666 34.179 32.500 0.022 0.000 1.522 169 K HN 0.039 nan 8.250 nan 0.000 0.412 170 A N 0.870 123.711 122.820 0.034 0.000 2.604 170 A HA 0.743 5.063 4.320 0.000 0.000 0.295 170 A C -1.820 175.943 177.584 0.298 0.000 1.067 170 A CA -0.876 51.204 52.037 0.071 0.000 0.683 170 A CB 1.396 20.297 19.000 -0.165 0.000 1.281 170 A HN 0.542 nan 8.150 nan 0.000 0.407 171 L N 0.805 122.165 121.223 0.228 0.000 2.350 171 L HA 0.893 5.233 4.340 0.000 0.000 0.260 171 L C -0.490 176.476 176.870 0.161 0.000 1.015 171 L CA -0.894 54.059 54.840 0.187 0.000 0.821 171 L CB 2.348 44.451 42.059 0.072 0.000 1.370 171 L HN 0.987 nan 8.230 nan 0.000 0.416 172 M N -0.521 119.114 119.600 0.057 0.000 2.622 172 M HA 0.747 5.227 4.480 0.000 0.000 0.276 172 M C -1.111 175.165 176.300 -0.039 0.000 1.265 172 M CA -0.329 54.980 55.300 0.015 0.000 0.850 172 M CB 2.053 34.695 32.600 0.070 0.000 1.720 172 M HN 0.228 nan 8.290 nan 0.000 0.465 173 T N 0.577 115.105 114.554 -0.042 0.000 2.876 173 T HA 0.694 5.044 4.350 0.000 0.000 0.289 173 T C -1.167 173.534 174.700 0.002 0.000 1.014 173 T CA -0.591 61.495 62.100 -0.023 0.000 0.986 173 T CB 1.756 70.614 68.868 -0.017 0.000 1.021 173 T HN 0.851 nan 8.240 nan 0.000 0.458 174 T N 2.227 116.810 114.554 0.048 0.000 2.771 174 T HA 0.531 4.881 4.350 0.000 0.000 0.281 174 T C -0.576 174.188 174.700 0.106 0.000 0.982 174 T CA -0.512 61.658 62.100 0.118 0.000 0.978 174 T CB 0.327 69.346 68.868 0.253 0.000 0.930 174 T HN 0.321 nan 8.240 nan 0.000 0.447 175 V N 7.552 127.505 119.914 0.065 0.000 2.348 175 V HA 0.395 4.515 4.120 0.000 0.000 0.270 175 V C 0.020 176.135 176.094 0.035 0.000 1.037 175 V CA -0.653 61.675 62.300 0.048 0.000 0.872 175 V CB 0.481 32.313 31.823 0.014 0.000 1.002 175 V HN 0.825 nan 8.190 nan 0.000 0.464 176 H N 2.843 121.891 119.070 -0.036 0.000 2.679 176 H HA 0.454 5.010 4.556 0.000 0.000 0.360 176 H C -0.167 175.118 175.328 -0.073 0.000 1.105 176 H CA -0.462 55.546 56.048 -0.065 0.000 1.196 176 H CB 2.318 32.072 29.762 -0.013 0.000 1.636 176 H HN 0.576 nan 8.280 nan 0.000 0.531 177 S N 3.185 118.909 115.700 0.040 0.000 2.566 177 S HA 0.023 4.493 4.470 0.000 0.000 0.280 177 S C -0.298 174.371 174.600 0.115 0.000 1.343 177 S CA -0.264 57.906 58.200 -0.051 0.000 1.036 177 S CB -0.119 62.964 63.200 -0.195 0.000 0.866 177 S HN 0.440 nan 8.310 nan 0.000 0.526 178 Y N 0.533 120.893 120.300 0.099 0.000 2.426 178 Y HA 0.508 5.058 4.550 0.000 0.000 0.344 178 Y C 0.793 176.731 175.900 0.064 0.000 1.256 178 Y CA -0.928 57.205 58.100 0.055 0.000 1.451 178 Y CB -0.510 37.962 38.460 0.020 0.000 1.342 178 Y HN 0.613 nan 8.280 nan 0.000 0.600 179 T N -2.150 112.565 114.554 0.268 0.000 2.864 179 T HA 0.315 4.665 4.350 0.000 0.000 0.289 179 T C 0.262 175.045 174.700 0.139 0.000 1.082 179 T CA -1.069 61.142 62.100 0.185 0.000 1.009 179 T CB 1.252 70.180 68.868 0.100 0.000 1.234 179 T HN 0.577 nan 8.240 nan 0.000 0.526 180 N N 1.275 120.038 118.700 0.106 0.000 2.571 180 N HA -0.057 4.683 4.740 0.000 0.000 0.189 180 N C 1.257 176.805 175.510 0.063 0.000 1.154 180 N CA 0.750 53.845 53.050 0.075 0.000 0.907 180 N CB -0.246 38.282 38.487 0.067 0.000 0.977 180 N HN 0.770 nan 8.380 nan 0.000 0.449 181 D N -0.990 119.451 120.400 0.068 0.000 2.363 181 D HA -0.076 4.564 4.640 0.000 0.000 0.220 181 D C 0.422 176.805 176.300 0.139 0.000 0.994 181 D CA 0.339 54.401 54.000 0.104 0.000 0.890 181 D CB 0.275 41.128 40.800 0.088 0.000 0.906 181 D HN 0.256 nan 8.370 nan 0.000 0.530 182 Q N -0.156 119.674 119.800 0.050 0.000 2.166 182 Q HA 0.430 4.770 4.340 0.000 0.000 0.226 182 Q C -0.136 175.861 176.000 -0.005 0.000 0.989 182 Q CA -0.832 54.957 55.803 -0.022 0.000 0.966 182 Q CB 1.286 30.000 28.738 -0.041 0.000 1.173 182 Q HN -0.096 nan 8.270 nan 0.000 0.509 183 R N 1.027 121.499 120.500 -0.047 0.000 2.589 183 R HA 0.205 4.545 4.340 0.000 0.000 0.293 183 R C 0.545 176.789 176.300 -0.093 0.000 0.963 183 R CA -0.513 55.565 56.100 -0.036 0.000 0.905 183 R CB 1.032 31.326 30.300 -0.010 0.000 1.144 183 R HN 0.545 nan 8.270 nan 0.000 0.459 184 L N 2.097 123.266 121.223 -0.090 0.000 2.072 184 L HA 0.121 4.461 4.340 0.000 0.000 0.205 184 L C 0.211 177.025 176.870 -0.092 0.000 1.079 184 L CA 1.940 56.706 54.840 -0.122 0.000 0.752 184 L CB 0.065 42.068 42.059 -0.093 0.000 0.906 184 L HN 0.449 nan 8.230 nan 0.000 0.436 185 L N -1.222 119.966 121.223 -0.058 0.000 2.283 185 L HA 0.363 4.703 4.340 0.000 0.000 0.259 185 L C -0.671 176.180 176.870 -0.031 0.000 1.027 185 L CA -1.382 53.432 54.840 -0.043 0.000 0.828 185 L CB 1.078 43.118 42.059 -0.031 0.000 1.380 185 L HN -0.229 nan 8.230 nan 0.000 0.425 186 D N 2.107 122.492 120.400 -0.025 0.000 2.531 186 D HA 0.367 5.007 4.640 0.000 0.000 0.239 186 D C -0.663 175.634 176.300 -0.006 0.000 1.144 186 D CA 0.653 54.643 54.000 -0.016 0.000 0.869 186 D CB 0.738 41.530 40.800 -0.013 0.000 1.160 186 D HN 0.115 nan 8.370 nan 0.000 0.484 187 L N 3.829 125.055 121.223 0.006 0.000 2.612 187 L HA 0.357 4.697 4.340 0.000 0.000 0.256 187 L C -2.672 174.223 176.870 0.041 0.000 0.949 187 L CA -1.691 53.159 54.840 0.018 0.000 0.867 187 L CB 2.262 44.331 42.059 0.017 0.000 1.417 187 L HN 0.100 nan 8.230 nan 0.000 0.414 188 P HA 0.165 nan 4.420 nan 0.000 0.264 188 P C -1.497 175.859 177.300 0.094 0.000 1.179 188 P CA 0.490 63.617 63.100 0.046 0.000 0.763 188 P CB 0.184 31.893 31.700 0.016 0.000 0.806 189 H N 1.246 120.306 119.070 -0.016 0.000 3.079 189 H HA 0.313 4.869 4.556 0.000 0.000 0.356 189 H C 0.937 176.256 175.328 -0.016 0.000 1.221 189 H CA -0.239 55.799 56.048 -0.017 0.000 1.185 189 H CB 1.598 31.348 29.762 -0.019 0.000 1.882 189 H HN 0.223 nan 8.280 nan 0.000 0.543 190 K N 2.041 122.427 120.400 -0.023 0.000 2.211 190 K HA -0.103 4.217 4.320 0.000 0.000 0.204 190 K C 0.547 177.245 176.600 0.163 0.000 1.047 190 K CA 1.884 58.200 56.287 0.047 0.000 0.935 190 K CB -0.143 32.333 32.500 -0.040 0.000 0.728 190 K HN 0.542 nan 8.250 nan 0.000 0.452 191 D N -0.019 120.617 120.400 0.392 0.000 2.373 191 D HA 0.255 4.895 4.640 0.000 0.000 0.227 191 D C 0.842 177.176 176.300 0.056 0.000 1.091 191 D CA -0.603 53.493 54.000 0.160 0.000 0.840 191 D CB 0.933 41.783 40.800 0.084 0.000 1.060 191 D HN 0.171 nan 8.370 nan 0.000 0.502 192 L N 3.458 124.698 121.223 0.028 0.000 2.353 192 L HA -0.095 4.245 4.340 0.000 0.000 0.220 192 L C 2.355 179.204 176.870 -0.035 0.000 1.133 192 L CA 0.543 55.387 54.840 0.006 0.000 0.798 192 L CB -0.092 41.971 42.059 0.007 0.000 0.922 192 L HN 0.287 nan 8.230 nan 0.000 0.445 193 R N 0.246 120.711 120.500 -0.058 0.000 2.062 193 R HA -0.047 4.293 4.340 0.000 0.000 0.229 193 R C 2.120 178.339 176.300 -0.134 0.000 1.128 193 R CA 0.951 57.006 56.100 -0.076 0.000 0.960 193 R CB -0.430 29.831 30.300 -0.065 0.000 0.855 193 R HN 0.344 nan 8.270 nan 0.000 0.432 194 R N 0.745 121.095 120.500 -0.249 0.000 2.316 194 R HA 0.089 4.429 4.340 0.000 0.000 0.202 194 R C 1.935 177.989 176.300 -0.410 0.000 1.029 194 R CA 0.598 56.446 56.100 -0.420 0.000 1.018 194 R CB -0.102 29.752 30.300 -0.743 0.000 0.888 194 R HN 0.171 nan 8.270 nan 0.000 0.471 195 A N 1.134 123.821 122.820 -0.221 0.000 2.125 195 A HA -0.072 4.248 4.320 0.000 0.000 0.219 195 A C 0.688 178.242 177.584 -0.050 0.000 1.156 195 A CA 0.883 52.891 52.037 -0.048 0.000 0.671 195 A CB -0.002 19.007 19.000 0.016 0.000 0.794 195 A HN 0.024 nan 8.150 nan 0.000 0.459 196 R N -0.523 119.933 120.500 -0.074 0.000 2.536 196 R HA 0.542 4.882 4.340 0.000 0.000 0.279 196 R C 0.139 176.404 176.300 -0.060 0.000 1.001 196 R CA -0.044 56.025 56.100 -0.052 0.000 1.027 196 R CB 0.238 30.512 30.300 -0.043 0.000 1.096 196 R HN 0.188 nan 8.270 nan 0.000 0.502 197 A N 1.629 124.419 122.820 -0.050 0.000 2.563 197 A HA 0.168 4.488 4.320 0.000 0.000 0.256 197 A C 1.278 178.817 177.584 -0.075 0.000 1.056 197 A CA 0.803 52.802 52.037 -0.064 0.000 0.775 197 A CB -0.157 18.815 19.000 -0.047 0.000 0.973 197 A HN 0.849 nan 8.150 nan 0.000 0.516 198 A N 2.958 125.699 122.820 -0.132 0.000 1.970 198 A HA 0.300 4.620 4.320 0.000 0.000 0.216 198 A C 2.003 179.543 177.584 -0.073 0.000 1.170 198 A CA 1.546 53.503 52.037 -0.133 0.000 0.645 198 A CB -0.237 18.601 19.000 -0.271 0.000 0.816 198 A HN 1.688 nan 8.150 nan 0.000 0.447 199 A N -0.322 122.416 122.820 -0.137 0.000 2.275 199 A HA 0.431 4.751 4.320 0.000 0.000 0.212 199 A C 1.277 178.886 177.584 0.043 0.000 1.201 199 A CA 0.660 52.698 52.037 0.002 0.000 0.843 199 A CB -0.560 18.398 19.000 -0.070 0.000 0.873 199 A HN 0.927 nan 8.150 nan 0.000 0.492 200 I N -4.960 115.618 120.570 0.013 0.000 3.966 200 I HA 0.441 4.611 4.170 0.000 0.000 0.324 200 I C -0.790 175.337 176.117 0.017 0.000 1.517 200 I CA -0.522 60.788 61.300 0.017 0.000 1.117 200 I CB 0.272 38.272 38.000 0.001 0.000 1.190 200 I HN -0.091 nan 8.210 nan 0.000 0.466 201 N N 1.578 120.295 118.700 0.027 0.000 2.284 201 N HA 0.560 5.300 4.740 0.000 0.000 0.289 201 N C -1.150 174.383 175.510 0.038 0.000 1.179 201 N CA -0.463 52.600 53.050 0.022 0.000 0.774 201 N CB 3.174 41.664 38.487 0.005 0.000 1.548 201 N HN 0.073 nan 8.380 nan 0.000 0.473 202 I N 2.043 122.630 120.570 0.028 0.000 2.371 202 I HA 0.347 4.517 4.170 0.000 0.000 0.290 202 I C 0.025 176.151 176.117 0.015 0.000 1.028 202 I CA -0.158 61.159 61.300 0.028 0.000 1.345 202 I CB 0.677 38.691 38.000 0.023 0.000 1.407 202 I HN 0.256 nan 8.210 nan 0.000 0.501 203 I N 8.518 129.096 120.570 0.014 0.000 2.466 203 I HA 0.300 4.470 4.170 0.000 0.000 0.279 203 I C -2.460 173.650 176.117 -0.012 0.000 1.033 203 I CA -2.030 59.266 61.300 -0.007 0.000 1.123 203 I CB 1.684 39.673 38.000 -0.019 0.000 1.237 203 I HN 0.217 nan 8.210 nan 0.000 0.460 204 P HA 0.141 nan 4.420 nan 0.000 0.271 204 P C -0.374 176.908 177.300 -0.031 0.000 1.216 204 P CA 0.122 63.212 63.100 -0.017 0.000 0.776 204 P CB 0.958 32.650 31.700 -0.014 0.000 0.881 205 T N 0.531 115.064 114.554 -0.035 0.000 2.932 205 T HA 0.451 4.801 4.350 0.000 0.000 0.318 205 T C -0.664 174.011 174.700 -0.042 0.000 1.265 205 T CA -0.523 61.549 62.100 -0.045 0.000 1.036 205 T CB 0.573 69.401 68.868 -0.066 0.000 1.209 205 T HN 0.439 nan 8.240 nan 0.000 0.484 206 T N 1.193 115.724 114.554 -0.038 0.000 2.903 206 T HA 0.450 4.800 4.350 0.000 0.000 0.314 206 T C 0.213 174.885 174.700 -0.047 0.000 1.078 206 T CA -0.284 61.793 62.100 -0.038 0.000 1.114 206 T CB 0.806 69.656 68.868 -0.030 0.000 0.987 206 T HN 0.692 nan 8.240 nan 0.000 0.548 207 T N 0.422 114.943 114.554 -0.054 0.000 2.971 207 T HA 0.581 4.931 4.350 0.000 0.000 0.304 207 T C 1.006 175.661 174.700 -0.074 0.000 1.038 207 T CA -0.182 61.881 62.100 -0.062 0.000 1.007 207 T CB 1.063 69.895 68.868 -0.060 0.000 1.055 207 T HN 0.897 nan 8.240 nan 0.000 0.451 208 G N 1.939 110.701 108.800 -0.064 0.000 3.181 208 G HA2 0.381 4.341 3.960 0.000 0.000 0.219 208 G HA3 0.381 4.341 3.960 0.000 0.000 0.219 208 G C 1.347 176.193 174.900 -0.089 0.000 1.182 208 G CA 0.495 45.555 45.100 -0.068 0.000 0.791 208 G HN 0.903 nan 8.290 nan 0.000 0.537 209 A N 0.795 123.552 122.820 -0.106 0.000 1.968 209 A HA 0.403 4.723 4.320 0.000 0.000 0.217 209 A C 2.667 180.144 177.584 -0.178 0.000 1.169 209 A CA 1.774 53.750 52.037 -0.102 0.000 0.638 209 A CB -0.362 18.594 19.000 -0.072 0.000 0.812 209 A HN 0.532 nan 8.150 nan 0.000 0.446 210 A N 0.097 122.697 122.820 -0.366 0.000 1.872 210 A HA -0.083 4.237 4.320 0.000 0.000 0.214 210 A C 2.082 179.420 177.584 -0.410 0.000 1.187 210 A CA 1.614 53.158 52.037 -0.821 0.000 0.614 210 A CB -0.393 17.760 19.000 -1.411 0.000 0.826 210 A HN 0.486 nan 8.150 nan 0.000 0.442 211 K N -0.150 120.111 120.400 -0.232 0.000 2.097 211 K HA -0.073 4.247 4.320 0.000 0.000 0.206 211 K C 2.132 178.725 176.600 -0.010 0.000 1.049 211 K CA 1.145 57.391 56.287 -0.069 0.000 0.933 211 K CB -0.296 32.171 32.500 -0.056 0.000 0.717 211 K HN 0.436 nan 8.250 nan 0.000 0.442 212 A N 0.803 123.606 122.820 -0.028 0.000 2.067 212 A HA -0.095 4.225 4.320 0.000 0.000 0.219 212 A C 2.019 179.627 177.584 0.040 0.000 1.158 212 A CA 1.496 53.536 52.037 0.005 0.000 0.661 212 A CB -0.645 18.352 19.000 -0.004 0.000 0.801 212 A HN 0.215 nan 8.150 nan 0.000 0.452 213 T N 0.390 114.987 114.554 0.072 0.000 2.881 213 T HA -0.039 4.311 4.350 0.000 0.000 0.270 213 T C 2.054 176.831 174.700 0.128 0.000 1.068 213 T CA 1.244 63.428 62.100 0.140 0.000 1.131 213 T CB -0.308 68.742 68.868 0.303 0.000 0.871 213 T HN 0.595 nan 8.240 nan 0.000 0.479 214 A N 1.078 123.972 122.820 0.124 0.000 2.070 214 A HA 0.072 4.392 4.320 0.000 0.000 0.220 214 A C 2.189 179.804 177.584 0.052 0.000 1.159 214 A CA 0.851 52.941 52.037 0.088 0.000 0.656 214 A CB -0.726 18.325 19.000 0.085 0.000 0.800 214 A HN 0.504 nan 8.150 nan 0.000 0.453 215 L N -0.408 120.841 121.223 0.044 0.000 2.083 215 L HA -0.152 4.188 4.340 0.000 0.000 0.209 215 L C 2.433 179.318 176.870 0.025 0.000 1.083 215 L CA 1.585 56.442 54.840 0.028 0.000 0.752 215 L CB -0.375 41.697 42.059 0.021 0.000 0.899 215 L HN 0.469 nan 8.230 nan 0.000 0.433 216 V N -4.190 115.745 119.914 0.035 0.000 3.565 216 V HA 0.184 4.304 4.120 0.000 0.000 0.260 216 V C 0.830 176.941 176.094 0.027 0.000 1.231 216 V CA 0.066 62.384 62.300 0.030 0.000 1.100 216 V CB 0.213 32.058 31.823 0.038 0.000 0.807 216 V HN 0.195 nan 8.190 nan 0.000 0.454 217 L N 1.176 122.419 121.223 0.034 0.000 2.470 217 L HA 0.464 4.804 4.340 0.000 0.000 0.253 217 L C -1.997 174.888 176.870 0.024 0.000 1.163 217 L CA -1.345 53.508 54.840 0.021 0.000 0.932 217 L CB 1.938 44.007 42.059 0.016 0.000 1.213 217 L HN 0.006 nan 8.230 nan 0.000 0.485 218 P HA -0.191 nan 4.420 nan 0.000 0.220 218 P C 1.580 178.890 177.300 0.016 0.000 1.144 218 P CA 1.191 64.303 63.100 0.019 0.000 0.800 218 P CB 0.211 31.918 31.700 0.012 0.000 0.772 219 S N -1.144 114.560 115.700 0.006 0.000 2.469 219 S HA -0.094 4.376 4.470 0.000 0.000 0.238 219 S C 1.598 176.198 174.600 0.001 0.000 0.998 219 S CA 0.926 59.125 58.200 -0.002 0.000 0.957 219 S CB -1.397 61.794 63.200 -0.014 0.000 0.764 219 S HN 0.159 nan 8.310 nan 0.000 0.514 220 L N 0.192 121.423 121.223 0.013 0.000 2.592 220 L HA 0.257 4.596 4.340 0.000 0.000 0.227 220 L C 0.970 177.889 176.870 0.082 0.000 1.127 220 L CA -0.087 54.775 54.840 0.037 0.000 0.884 220 L CB -0.109 41.982 42.059 0.054 0.000 1.065 220 L HN 0.058 nan 8.230 nan 0.000 0.457 221 K N 1.293 121.728 120.400 0.057 0.000 2.472 221 K HA 0.077 4.397 4.320 0.000 0.000 0.280 221 K C 1.126 177.757 176.600 0.051 0.000 1.028 221 K CA 0.962 57.282 56.287 0.054 0.000 1.045 221 K CB 0.528 33.049 32.500 0.035 0.000 0.902 221 K HN 0.300 nan 8.250 nan 0.000 0.478 222 G N 3.946 112.779 108.800 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 0.644 175.580 174.900 0.060 0.000 0.977 222 G CA 0.578 45.707 45.100 0.047 0.000 0.659 222 G HN 0.676 nan 8.290 nan 0.000 0.533 223 R N -1.462 119.092 120.500 0.090 0.000 2.566 223 R HA 0.426 4.766 4.340 0.000 0.000 0.388 223 R C -0.718 175.695 176.300 0.189 0.000 0.989 223 R CA -0.227 55.929 56.100 0.094 0.000 1.164 223 R CB 0.818 31.147 30.300 0.048 0.000 1.459 223 R HN 0.259 nan 8.270 nan 0.000 0.553 224 F N 0.557 120.505 119.950 -0.004 0.000 2.605 224 F HA 0.437 4.964 4.527 -0.000 0.000 0.320 224 F C -1.475 174.321 175.800 -0.007 0.000 1.159 224 F CA -1.498 56.498 58.000 -0.007 0.000 0.999 224 F CB 1.687 40.684 39.000 -0.006 0.000 1.258 224 F HN -0.165 nan 8.300 nan 0.000 0.464 225 D N 1.815 122.168 120.400 -0.079 0.000 2.677 225 D HA 0.811 5.451 4.640 0.000 0.000 0.298 225 D C -0.610 175.534 176.300 -0.261 0.000 1.250 225 D CA 0.298 54.169 54.000 -0.214 0.000 0.888 225 D CB 2.451 43.207 40.800 -0.073 0.000 1.397 225 D HN 0.898 nan 8.370 nan 0.000 0.461 226 G N -0.642 108.037 108.800 -0.202 0.000 2.428 226 G HA2 0.541 4.501 3.960 0.000 0.000 0.305 226 G HA3 0.541 4.501 3.960 0.000 0.000 0.305 226 G C -1.791 173.051 174.900 -0.097 0.000 1.260 226 G CA -0.364 44.648 45.100 -0.148 0.000 0.853 226 G HN 0.482 nan 8.290 nan 0.000 0.480 227 M N -0.376 119.181 119.600 -0.071 0.000 2.578 227 M HA 0.826 5.306 4.480 0.000 0.000 0.276 227 M C -1.146 175.139 176.300 -0.025 0.000 1.245 227 M CA -0.483 54.791 55.300 -0.044 0.000 0.871 227 M CB 2.049 34.631 32.600 -0.030 0.000 1.722 227 M HN 1.617 nan 8.290 nan 0.000 0.473 228 A N 3.018 125.827 122.820 -0.018 0.000 2.355 228 A HA 0.915 5.235 4.320 0.000 0.000 0.324 228 A C -1.803 175.785 177.584 0.006 0.000 1.117 228 A CA -0.636 51.404 52.037 0.005 0.000 0.785 228 A CB 1.080 20.069 19.000 -0.018 0.000 1.254 228 A HN 0.806 nan 8.150 nan 0.000 0.453 229 L N 3.087 124.329 121.223 0.031 0.000 2.377 229 L HA 0.417 4.757 4.340 0.000 0.000 0.270 229 L C -0.209 176.692 176.870 0.051 0.000 0.991 229 L CA -0.704 54.153 54.840 0.029 0.000 0.851 229 L CB 1.404 43.480 42.059 0.029 0.000 1.218 229 L HN 0.669 nan 8.230 nan 0.000 0.420 230 R N 3.039 123.562 120.500 0.038 0.000 2.298 230 R HA 0.533 4.873 4.340 0.000 0.000 0.310 230 R C -0.312 176.036 176.300 0.082 0.000 1.068 230 R CA -0.329 55.811 56.100 0.067 0.000 0.957 230 R CB 1.764 32.090 30.300 0.044 0.000 1.003 230 R HN 0.464 nan 8.270 nan 0.000 0.454 231 V N 0.097 120.066 119.914 0.092 0.000 3.074 231 V HA 0.544 4.664 4.120 0.000 0.000 0.314 231 V C -2.503 173.660 176.094 0.115 0.000 1.117 231 V CA -2.818 59.533 62.300 0.085 0.000 1.014 231 V CB 2.407 34.259 31.823 0.047 0.000 1.057 231 V HN 0.446 nan 8.190 nan 0.000 0.438 232 P HA 0.220 nan 4.420 nan 0.000 0.231 232 P C -0.260 177.053 177.300 0.022 0.000 1.756 232 P CA 0.473 63.708 63.100 0.225 0.000 0.990 232 P CB -0.784 31.026 31.700 0.183 0.000 1.973 233 T N -3.609 110.785 114.554 -0.266 0.000 2.907 233 T HA 0.663 5.013 4.350 0.000 0.000 0.292 233 T C 0.887 175.102 174.700 -0.809 0.000 1.043 233 T CA -0.786 61.097 62.100 -0.362 0.000 1.003 233 T CB 2.240 70.994 68.868 -0.190 0.000 1.084 233 T HN -0.074 nan 8.240 nan 0.000 0.483 234 A N 0.823 123.317 122.820 -0.543 0.000 2.095 234 A HA 0.541 4.861 4.320 0.000 0.000 0.212 234 A C 1.109 178.527 177.584 -0.276 0.000 1.162 234 A CA 0.612 52.352 52.037 -0.495 0.000 0.753 234 A CB -0.162 18.750 19.000 -0.147 0.000 0.840 234 A HN 1.000 nan 8.150 nan 0.000 0.468 235 T N -2.205 112.212 114.554 -0.228 0.000 2.830 235 T HA 0.538 4.888 4.350 0.000 0.000 0.322 235 T C -0.765 173.850 174.700 -0.142 0.000 1.501 235 T CA 0.651 62.667 62.100 -0.140 0.000 1.036 235 T CB 1.216 70.049 68.868 -0.058 0.000 1.379 235 T HN 1.934 nan 8.240 nan 0.000 0.493 236 G N 1.787 110.500 108.800 -0.145 0.000 2.906 236 G HA2 0.346 4.306 3.960 0.000 0.000 0.686 236 G HA3 0.346 4.306 3.960 0.000 0.000 0.686 236 G C -0.774 173.964 174.900 -0.270 0.000 1.170 236 G CA -0.132 44.879 45.100 -0.150 0.000 0.775 236 G HN 1.014 nan 8.290 nan 0.000 0.630 237 S N 0.030 115.483 115.700 -0.413 0.000 2.638 237 S HA 0.853 5.323 4.470 0.000 0.000 0.274 237 S C -0.696 173.650 174.600 -0.424 0.000 1.157 237 S CA -0.484 57.336 58.200 -0.633 0.000 0.826 237 S CB 2.261 64.606 63.200 -1.425 0.000 1.139 237 S HN 1.483 nan 8.310 nan 0.000 0.474 238 I N 1.012 121.411 120.570 -0.285 0.000 2.607 238 I HA 0.494 4.664 4.170 0.000 0.000 0.290 238 I C -1.239 174.907 176.117 0.048 0.000 1.129 238 I CA -0.122 61.071 61.300 -0.180 0.000 1.042 238 I CB 1.973 39.577 38.000 -0.659 0.000 1.242 238 I HN 0.573 nan 8.210 nan 0.000 0.421 239 S N 4.896 120.693 115.700 0.162 0.000 2.462 239 S HA 0.338 4.808 4.470 0.000 0.000 0.294 239 S C -0.918 173.615 174.600 -0.112 0.000 1.144 239 S CA -0.378 57.874 58.200 0.087 0.000 1.088 239 S CB 1.084 64.348 63.200 0.107 0.000 1.009 239 S HN 0.582 nan 8.310 nan 0.000 0.484 240 D N 3.044 123.315 120.400 -0.216 0.000 2.461 240 D HA 0.363 5.003 4.640 0.000 0.000 0.240 240 D C -0.891 175.198 176.300 -0.352 0.000 1.094 240 D CA -0.383 53.266 54.000 -0.585 0.000 0.868 240 D CB 0.237 40.758 40.800 -0.464 0.000 1.062 240 D HN 0.356 nan 8.370 nan 0.000 0.530 241 I N 2.869 123.242 120.570 -0.330 0.000 2.339 241 I HA 0.252 4.422 4.170 0.000 0.000 0.290 241 I C 0.049 176.089 176.117 -0.129 0.000 0.994 241 I CA -0.490 60.741 61.300 -0.114 0.000 1.191 241 I CB 1.946 39.920 38.000 -0.045 0.000 1.343 241 I HN 0.162 nan 8.210 nan 0.000 0.458 242 T N 5.918 120.438 114.554 -0.057 0.000 2.788 242 T HA 0.649 4.999 4.350 0.000 0.000 0.296 242 T C -0.174 174.513 174.700 -0.022 0.000 1.009 242 T CA -0.516 61.555 62.100 -0.049 0.000 0.949 242 T CB 1.181 70.026 68.868 -0.037 0.000 0.946 242 T HN 0.656 nan 8.240 nan 0.000 0.453 243 A N 3.356 126.149 122.820 -0.044 0.000 2.355 243 A HA 0.789 5.109 4.320 0.000 0.000 0.317 243 A C -0.864 176.694 177.584 -0.044 0.000 1.094 243 A CA -0.742 51.263 52.037 -0.054 0.000 0.764 243 A CB 0.963 19.913 19.000 -0.083 0.000 1.230 243 A HN 0.699 nan 8.150 nan 0.000 0.448 244 L N 3.018 124.220 121.223 -0.036 0.000 2.260 244 L HA 0.506 4.846 4.340 0.000 0.000 0.289 244 L C -0.457 176.397 176.870 -0.028 0.000 1.057 244 L CA 0.144 54.967 54.840 -0.029 0.000 0.811 244 L CB 0.362 42.411 42.059 -0.016 0.000 1.184 244 L HN 0.653 nan 8.230 nan 0.000 0.429 245 L N 4.332 125.537 121.223 -0.030 0.000 2.400 245 L HA 0.447 4.787 4.340 0.000 0.000 0.264 245 L C 1.069 177.940 176.870 0.003 0.000 1.061 245 L CA -0.791 54.044 54.840 -0.007 0.000 0.799 245 L CB 0.767 42.810 42.059 -0.028 0.000 1.240 245 L HN 0.537 nan 8.230 nan 0.000 0.461 246 K N 0.507 120.925 120.400 0.031 0.000 2.444 246 K HA 0.067 4.387 4.320 0.000 0.000 0.193 246 K C -0.017 176.599 176.600 0.027 0.000 1.024 246 K CA 0.209 56.512 56.287 0.026 0.000 1.077 246 K CB 0.221 32.740 32.500 0.033 0.000 0.833 246 K HN 0.499 nan 8.250 nan 0.000 0.517 247 R N -0.432 120.082 120.500 0.023 0.000 2.752 247 R HA 0.304 4.644 4.340 0.000 0.000 0.271 247 R C -1.406 174.872 176.300 -0.038 0.000 1.026 247 R CA -0.939 55.165 56.100 0.007 0.000 0.901 247 R CB 0.957 31.279 30.300 0.037 0.000 1.243 247 R HN -0.171 nan 8.270 nan 0.000 0.463 248 E N 0.933 121.109 120.200 -0.040 0.000 2.338 248 E HA 0.324 4.674 4.350 0.000 0.000 0.272 248 E C -0.167 176.369 176.600 -0.107 0.000 1.029 248 E CA -0.602 55.757 56.400 -0.069 0.000 0.872 248 E CB 1.738 31.412 29.700 -0.043 0.000 1.015 248 E HN 0.436 nan 8.360 nan 0.000 0.417 249 V N -0.597 119.216 119.914 -0.170 0.000 3.160 249 V HA 0.670 4.790 4.120 0.000 0.000 0.310 249 V C -0.162 175.834 176.094 -0.162 0.000 1.181 249 V CA -0.897 61.261 62.300 -0.237 0.000 1.047 249 V CB 1.771 33.252 31.823 -0.570 0.000 1.068 249 V HN 0.788 nan 8.190 nan 0.000 0.441 250 T N -1.310 113.164 114.554 -0.132 0.000 2.952 250 T HA 0.757 5.107 4.350 0.000 0.000 0.286 250 T C 1.172 175.827 174.700 -0.074 0.000 1.024 250 T CA -0.048 62.007 62.100 -0.075 0.000 1.029 250 T CB 1.562 70.411 68.868 -0.032 0.000 1.094 250 T HN 1.699 nan 8.240 nan 0.000 0.515 251 A N 0.509 123.311 122.820 -0.031 0.000 1.978 251 A HA -0.048 4.272 4.320 0.000 0.000 0.220 251 A C 2.082 179.688 177.584 0.036 0.000 1.170 251 A CA 1.650 53.689 52.037 0.003 0.000 0.636 251 A CB -1.031 17.984 19.000 0.024 0.000 0.810 251 A HN 0.903 nan 8.150 nan 0.000 0.448 252 E N 0.181 120.400 120.200 0.033 0.000 2.077 252 E HA -0.146 4.204 4.350 0.000 0.000 0.193 252 E C 1.948 178.590 176.600 0.070 0.000 0.989 252 E CA 1.528 57.962 56.400 0.056 0.000 0.800 252 E CB -0.249 29.476 29.700 0.042 0.000 0.746 252 E HN 0.761 nan 8.360 nan 0.000 0.452 253 E N -0.058 120.174 120.200 0.054 0.000 2.072 253 E HA -0.133 4.217 4.350 0.000 0.000 0.191 253 E C 2.093 178.832 176.600 0.233 0.000 0.985 253 E CA 1.094 57.567 56.400 0.121 0.000 0.801 253 E CB 0.013 29.762 29.700 0.082 0.000 0.750 253 E HN 0.059 nan 8.360 nan 0.000 0.452 254 V N 1.759 121.736 119.914 0.106 0.000 2.295 254 V HA -0.306 3.814 4.120 0.000 0.000 0.246 254 V C 1.803 178.031 176.094 0.224 0.000 1.049 254 V CA 2.081 64.496 62.300 0.191 0.000 1.024 254 V CB -0.640 31.203 31.823 0.033 0.000 0.648 254 V HN 0.293 nan 8.190 nan 0.000 0.447 255 N N 0.053 118.864 118.700 0.185 0.000 2.166 255 N HA -0.146 4.594 4.740 0.000 0.000 0.186 255 N C 1.904 177.468 175.510 0.090 0.000 1.019 255 N CA 1.149 54.352 53.050 0.255 0.000 0.856 255 N CB -0.275 38.391 38.487 0.299 0.000 0.993 255 N HN 0.495 nan 8.380 nan 0.000 0.426 256 A N 1.083 123.939 122.820 0.059 0.000 1.933 256 A HA -0.002 4.318 4.320 0.000 0.000 0.218 256 A C 2.293 179.844 177.584 -0.056 0.000 1.175 256 A CA 1.625 53.641 52.037 -0.034 0.000 0.628 256 A CB -0.695 18.316 19.000 0.018 0.000 0.814 256 A HN 0.352 nan 8.150 nan 0.000 0.444 257 A N -0.340 122.502 122.820 0.036 0.000 1.898 257 A HA 0.039 4.359 4.320 0.000 0.000 0.216 257 A C 2.143 179.708 177.584 -0.032 0.000 1.181 257 A CA 1.370 53.397 52.037 -0.017 0.000 0.620 257 A CB -0.539 18.441 19.000 -0.033 0.000 0.819 257 A HN 0.454 nan 8.150 nan 0.000 0.442 258 L N -0.607 120.630 121.223 0.024 0.000 2.056 258 L HA -0.166 4.174 4.340 0.000 0.000 0.207 258 L C 2.593 179.414 176.870 -0.082 0.000 1.078 258 L CA 1.843 56.712 54.840 0.047 0.000 0.749 258 L CB -0.371 41.805 42.059 0.196 0.000 0.901 258 L HN 0.445 nan 8.230 nan 0.000 0.433 259 K N 0.471 120.632 120.400 -0.399 0.000 2.057 259 K HA -0.189 4.131 4.320 0.000 0.000 0.207 259 K C 2.157 178.590 176.600 -0.278 0.000 1.049 259 K CA 1.366 57.237 56.287 -0.694 0.000 0.931 259 K CB -0.106 31.715 32.500 -1.132 0.000 0.714 259 K HN 0.256 nan 8.250 nan 0.000 0.440 260 A N 0.956 123.663 122.820 -0.189 0.000 1.933 260 A HA -0.101 4.219 4.320 0.000 0.000 0.218 260 A C 2.301 179.845 177.584 -0.066 0.000 1.175 260 A CA 1.870 53.843 52.037 -0.107 0.000 0.628 260 A CB -0.749 18.199 19.000 -0.087 0.000 0.814 260 A HN 0.497 nan 8.150 nan 0.000 0.444 261 A N -0.239 122.548 122.820 -0.054 0.000 1.898 261 A HA 0.233 4.553 4.320 0.000 0.000 0.216 261 A C 2.490 180.080 177.584 0.010 0.000 1.181 261 A CA 1.858 53.885 52.037 -0.018 0.000 0.620 261 A CB -0.964 18.031 19.000 -0.008 0.000 0.819 261 A HN 1.029 nan 8.150 nan 0.000 0.442 262 A N -0.158 122.673 122.820 0.017 0.000 1.933 262 A HA -0.159 4.161 4.320 0.000 0.000 0.218 262 A C 1.881 179.495 177.584 0.051 0.000 1.175 262 A CA 1.623 53.696 52.037 0.060 0.000 0.628 262 A CB -0.447 18.609 19.000 0.095 0.000 0.814 262 A HN 0.634 nan 8.150 nan 0.000 0.444 263 E N -0.978 119.229 120.200 0.010 0.000 2.285 263 E HA 0.085 4.435 4.350 0.000 0.000 0.194 263 E C 1.550 178.158 176.600 0.013 0.000 0.997 263 E CA 0.396 56.803 56.400 0.012 0.000 0.845 263 E CB 0.055 29.745 29.700 -0.017 0.000 0.782 263 E HN 0.601 nan 8.360 nan 0.000 0.491 264 G N 1.017 109.821 108.800 0.007 0.000 2.851 264 G HA2 0.035 3.995 3.960 0.000 0.000 0.208 264 G HA3 0.035 3.995 3.960 0.000 0.000 0.208 264 G C -1.545 173.364 174.900 0.015 0.000 1.894 264 G CA -0.300 44.804 45.100 0.006 0.000 0.732 264 G HN -0.049 nan 8.290 nan 0.000 0.802 265 P HA 0.042 nan 4.420 nan 0.000 0.218 265 P C 1.220 178.541 177.300 0.034 0.000 1.149 265 P CA 0.940 64.052 63.100 0.019 0.000 0.817 265 P CB 0.094 31.800 31.700 0.010 0.000 0.785 266 L N -1.190 120.055 121.223 0.038 0.000 2.791 266 L HA 0.220 4.560 4.340 0.000 0.000 0.239 266 L C 1.064 177.977 176.870 0.071 0.000 1.203 266 L CA -0.503 54.369 54.840 0.053 0.000 1.002 266 L CB -0.369 41.725 42.059 0.058 0.000 1.295 266 L HN -0.082 nan 8.230 nan 0.000 0.504 267 K N 0.938 121.375 120.400 0.062 0.000 2.489 267 K HA 0.150 4.470 4.320 0.000 0.000 0.278 267 K C 1.280 177.919 176.600 0.065 0.000 1.000 267 K CA 1.124 57.460 56.287 0.083 0.000 1.012 267 K CB 0.433 32.967 32.500 0.058 0.000 0.903 267 K HN 0.273 nan 8.250 nan 0.000 0.485 268 G N 3.541 112.401 108.800 0.101 0.000 2.253 268 G HA2 -0.237 3.723 3.960 0.000 0.000 0.251 268 G HA3 -0.237 3.723 3.960 0.000 0.000 0.251 268 G C 0.574 175.412 174.900 -0.104 0.000 0.998 268 G CA 0.315 45.369 45.100 -0.076 0.000 0.621 268 G HN 0.538 nan 8.290 nan 0.000 0.524 269 I N -0.769 119.846 120.570 0.075 0.000 3.345 269 I HA 0.421 4.591 4.170 0.000 0.000 0.258 269 I C 0.979 177.235 176.117 0.233 0.000 1.134 269 I CA 0.286 61.640 61.300 0.090 0.000 1.457 269 I CB -0.702 37.322 38.000 0.040 0.000 1.425 269 I HN 0.223 nan 8.210 nan 0.000 0.461 270 L N 1.601 122.957 121.223 0.222 0.000 2.295 270 L HA 0.719 5.059 4.340 0.000 0.000 0.285 270 L C -0.112 176.865 176.870 0.177 0.000 1.035 270 L CA -0.164 54.792 54.840 0.193 0.000 0.806 270 L CB 1.116 43.251 42.059 0.127 0.000 1.214 270 L HN 0.180 nan 8.230 nan 0.000 0.426 271 A N 4.396 127.228 122.820 0.020 0.000 2.322 271 A HA 0.710 5.030 4.320 0.000 0.000 0.327 271 A C -1.865 175.760 177.584 0.068 0.000 1.134 271 A CA -0.457 51.483 52.037 -0.162 0.000 0.831 271 A CB 1.040 19.603 19.000 -0.728 0.000 1.288 271 A HN 0.751 nan 8.150 nan 0.000 0.472 272 Y N -0.172 120.092 120.300 -0.060 0.000 2.396 272 Y HA 0.596 5.146 4.550 0.000 0.000 0.332 272 Y C -0.368 175.534 175.900 0.003 0.000 1.034 272 Y CA -0.075 58.027 58.100 0.005 0.000 1.057 272 Y CB 2.076 40.548 38.460 0.020 0.000 1.220 272 Y HN 0.828 nan 8.280 nan 0.000 0.440 273 T N 4.136 118.431 114.554 -0.432 0.000 2.903 273 T HA 0.359 4.709 4.350 0.000 0.000 0.299 273 T C -0.288 174.152 174.700 -0.434 0.000 1.093 273 T CA -0.456 61.464 62.100 -0.300 0.000 1.002 273 T CB 1.627 70.416 68.868 -0.133 0.000 1.127 273 T HN 0.866 nan 8.240 nan 0.000 0.488 274 E N 1.337 121.406 120.200 -0.219 0.000 2.538 274 E HA 0.160 4.510 4.350 0.000 0.000 0.207 274 E C -0.642 175.917 176.600 -0.069 0.000 1.002 274 E CA -0.328 55.990 56.400 -0.137 0.000 0.952 274 E CB 0.523 30.201 29.700 -0.035 0.000 1.031 274 E HN 0.534 nan 8.360 nan 0.000 0.476 275 D N 1.723 122.083 120.400 -0.067 0.000 2.339 275 D HA 0.046 4.686 4.640 0.000 0.000 0.245 275 D C -0.124 176.150 176.300 -0.045 0.000 1.115 275 D CA 0.197 54.167 54.000 -0.050 0.000 0.917 275 D CB 0.766 41.533 40.800 -0.055 0.000 1.192 275 D HN -0.041 nan 8.370 nan 0.000 0.428 276 E N 1.145 121.322 120.200 -0.038 0.000 1.964 276 E HA 0.213 4.563 4.350 0.000 0.000 0.264 276 E C -0.021 176.554 176.600 -0.042 0.000 1.120 276 E CA -0.220 56.164 56.400 -0.027 0.000 1.061 276 E CB -0.073 29.613 29.700 -0.024 0.000 1.190 276 E HN 0.374 nan 8.360 nan 0.000 0.459 277 I N -1.061 119.477 120.570 -0.054 0.000 2.918 277 I HA 0.613 4.783 4.170 0.000 0.000 0.316 277 I C 0.236 176.259 176.117 -0.156 0.000 1.001 277 I CA -1.105 60.105 61.300 -0.149 0.000 1.142 277 I CB 1.058 38.899 38.000 -0.265 0.000 1.356 277 I HN 0.016 nan 8.210 nan 0.000 0.524 278 V N 1.118 120.845 119.914 -0.311 0.000 3.156 278 V HA 0.391 4.511 4.120 0.000 0.000 0.310 278 V C 0.848 176.532 176.094 -0.683 0.000 1.234 278 V CA -0.728 61.381 62.300 -0.317 0.000 1.065 278 V CB 1.465 33.221 31.823 -0.111 0.000 1.088 278 V HN 1.049 nan 8.190 nan 0.000 0.451 279 L N -0.022 120.905 121.223 -0.493 0.000 2.043 279 L HA -0.157 4.183 4.340 0.000 0.000 0.212 279 L C 2.607 179.262 176.870 -0.358 0.000 1.075 279 L CA 2.148 56.717 54.840 -0.453 0.000 0.752 279 L CB -0.304 41.728 42.059 -0.045 0.000 0.891 279 L HN 0.876 nan 8.230 nan 0.000 0.432 280 Q N -0.082 119.568 119.800 -0.250 0.000 2.226 280 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 280 Q C 1.716 177.586 176.000 -0.216 0.000 0.975 280 Q CA 1.542 57.227 55.803 -0.196 0.000 0.866 280 Q CB -0.409 28.243 28.738 -0.142 0.000 0.915 280 Q HN 0.679 nan 8.270 nan 0.000 0.440 281 D N 0.248 120.479 120.400 -0.282 0.000 2.312 281 D HA -0.085 4.555 4.640 0.000 0.000 0.211 281 D C 1.584 177.728 176.300 -0.259 0.000 0.964 281 D CA 0.532 54.376 54.000 -0.260 0.000 0.877 281 D CB 0.093 40.721 40.800 -0.286 0.000 0.924 281 D HN 0.423 nan 8.370 nan 0.000 0.515 282 I N -2.626 117.757 120.570 -0.311 0.000 4.018 282 I HA 0.115 4.285 4.170 0.000 0.000 0.337 282 I C 0.299 176.373 176.117 -0.071 0.000 1.327 282 I CA -0.449 60.736 61.300 -0.192 0.000 1.100 282 I CB -0.122 37.734 38.000 -0.241 0.000 1.025 282 I HN -0.383 nan 8.210 nan 0.000 0.396 283 V N 3.277 123.131 119.914 -0.101 0.000 2.585 283 V HA 0.020 4.140 4.120 0.000 0.000 0.296 283 V C 1.243 177.322 176.094 -0.024 0.000 1.035 283 V CA 0.425 62.698 62.300 -0.045 0.000 1.084 283 V CB 0.546 32.291 31.823 -0.130 0.000 0.953 283 V HN 0.724 nan 8.190 nan 0.000 0.483 284 M N 1.506 121.147 119.600 0.069 0.000 2.899 284 M HA -0.182 4.298 4.480 0.000 0.000 0.195 284 M C 0.198 176.455 176.300 -0.071 0.000 0.603 284 M CA 0.774 55.903 55.300 -0.284 0.000 0.712 284 M CB -0.673 31.624 32.600 -0.504 0.000 2.569 284 M HN 0.871 nan 8.290 nan 0.000 0.406 285 D N 1.273 121.759 120.400 0.143 0.000 2.351 285 D HA 0.177 4.817 4.640 0.000 0.000 0.251 285 D C -1.651 174.882 176.300 0.387 0.000 1.137 285 D CA -1.099 53.043 54.000 0.236 0.000 0.879 285 D CB 1.148 42.066 40.800 0.196 0.000 1.181 285 D HN 0.196 nan 8.370 nan 0.000 0.448 286 P HA -0.003 nan 4.420 nan 0.000 0.241 286 P C -0.167 177.151 177.300 0.029 0.000 1.191 286 P CA 0.267 63.469 63.100 0.170 0.000 0.771 286 P CB 0.279 32.001 31.700 0.036 0.000 0.929 287 H N -0.524 118.623 119.070 0.128 0.000 2.690 287 H HA 0.188 4.744 4.556 0.000 0.000 0.365 287 H C 1.689 177.093 175.328 0.127 0.000 1.142 287 H CA 0.535 56.647 56.048 0.106 0.000 1.417 287 H CB 0.550 30.382 29.762 0.117 0.000 1.446 287 H HN -0.141 nan 8.280 nan 0.000 0.599 288 S N 0.077 115.900 115.700 0.205 0.000 2.436 288 S HA -0.006 4.464 4.470 0.000 0.000 0.228 288 S C 0.436 175.141 174.600 0.174 0.000 1.014 288 S CA 0.806 59.099 58.200 0.156 0.000 0.950 288 S CB 0.267 63.514 63.200 0.079 0.000 0.784 288 S HN 0.540 nan 8.310 nan 0.000 0.504 289 S N 0.072 115.902 115.700 0.217 0.000 2.626 289 S HA 0.545 5.015 4.470 0.000 0.000 0.275 289 S C -1.630 173.091 174.600 0.203 0.000 1.175 289 S CA -0.686 57.626 58.200 0.188 0.000 0.982 289 S CB 0.456 63.721 63.200 0.110 0.000 1.093 289 S HN 0.202 nan 8.310 nan 0.000 0.472 290 I N 4.601 125.316 120.570 0.242 0.000 2.437 290 I HA 0.353 4.523 4.170 0.000 0.000 0.279 290 I C -0.279 175.977 176.117 0.232 0.000 1.028 290 I CA -0.832 60.586 61.300 0.196 0.000 1.142 290 I CB 1.845 39.972 38.000 0.211 0.000 1.266 290 I HN 0.320 nan 8.210 nan 0.000 0.461 291 V N 4.928 124.937 119.914 0.158 0.000 2.521 291 V HA -0.005 4.115 4.120 0.000 0.000 0.286 291 V C 0.381 176.501 176.094 0.043 0.000 1.034 291 V CA 0.227 62.606 62.300 0.132 0.000 1.045 291 V CB 0.882 32.818 31.823 0.188 0.000 0.974 291 V HN 0.631 nan 8.190 nan 0.000 0.480 292 D N 4.542 125.005 120.400 0.105 0.000 2.456 292 D HA 0.385 5.025 4.640 0.000 0.000 0.219 292 D C 0.843 177.134 176.300 -0.015 0.000 1.126 292 D CA 0.062 54.109 54.000 0.079 0.000 0.890 292 D CB 1.659 42.581 40.800 0.203 0.000 1.025 292 D HN 0.583 nan 8.370 nan 0.000 0.511 293 A N 4.448 127.163 122.820 -0.174 0.000 1.969 293 A HA -0.145 4.175 4.320 0.000 0.000 0.218 293 A C 1.938 179.513 177.584 -0.015 0.000 1.169 293 A CA 1.032 52.996 52.037 -0.122 0.000 0.635 293 A CB -0.102 18.714 19.000 -0.308 0.000 0.810 293 A HN 0.507 nan 8.150 nan 0.000 0.445 294 K N -0.402 119.977 120.400 -0.035 0.000 2.442 294 K HA 0.074 4.394 4.320 0.000 0.000 0.198 294 K C 1.111 177.700 176.600 -0.018 0.000 1.042 294 K CA 0.643 56.920 56.287 -0.016 0.000 0.958 294 K CB -0.204 32.281 32.500 -0.026 0.000 0.766 294 K HN 0.506 nan 8.250 nan 0.000 0.474 295 L N 0.436 121.647 121.223 -0.021 0.000 2.567 295 L HA 0.038 4.378 4.340 0.000 0.000 0.225 295 L C 0.483 177.429 176.870 0.127 0.000 1.119 295 L CA 0.055 54.868 54.840 -0.046 0.000 0.871 295 L CB -0.106 41.782 42.059 -0.285 0.000 1.036 295 L HN -0.054 nan 8.230 nan 0.000 0.459 296 T N 2.160 116.790 114.554 0.127 0.000 2.888 296 T HA 0.162 4.512 4.350 0.000 0.000 0.301 296 T C 0.277 175.033 174.700 0.093 0.000 1.001 296 T CA 0.148 62.330 62.100 0.136 0.000 1.147 296 T CB 0.739 69.674 68.868 0.112 0.000 0.931 296 T HN 0.011 nan 8.240 nan 0.000 0.541 297 K N 1.391 121.843 120.400 0.087 0.000 2.385 297 K HA 0.789 5.109 4.320 0.000 0.000 0.248 297 K C -0.890 175.717 176.600 0.012 0.000 0.955 297 K CA -0.860 55.457 56.287 0.049 0.000 0.816 297 K CB 2.642 35.180 32.500 0.063 0.000 1.250 297 K HN 0.627 nan 8.250 nan 0.000 0.434 298 A N 2.530 125.346 122.820 -0.006 0.000 2.398 298 A HA 0.660 4.980 4.320 0.000 0.000 0.301 298 A C -1.167 176.401 177.584 -0.027 0.000 1.041 298 A CA -0.708 51.308 52.037 -0.034 0.000 0.711 298 A CB 0.837 19.799 19.000 -0.064 0.000 1.240 298 A HN 0.578 nan 8.150 nan 0.000 0.420 299 L N 3.672 124.877 121.223 -0.030 0.000 2.408 299 L HA 0.534 4.874 4.340 0.000 0.000 0.257 299 L C 1.155 178.005 176.870 -0.034 0.000 1.053 299 L CA 0.393 55.218 54.840 -0.025 0.000 0.922 299 L CB 0.718 42.767 42.059 -0.015 0.000 1.261 299 L HN 1.360 nan 8.230 nan 0.000 0.458 300 G N 3.064 111.840 108.800 -0.040 0.000 2.574 300 G HA2 -0.422 3.538 3.960 0.000 0.000 0.301 300 G HA3 -0.422 3.538 3.960 0.000 0.000 0.301 300 G C 0.768 175.629 174.900 -0.066 0.000 1.166 300 G CA 0.611 45.684 45.100 -0.045 0.000 0.971 300 G HN 0.787 nan 8.290 nan 0.000 0.542 301 N N 1.090 119.756 118.700 -0.056 0.000 2.336 301 N HA 0.160 4.900 4.740 0.000 0.000 0.189 301 N C 1.013 176.484 175.510 -0.065 0.000 1.113 301 N CA 0.838 53.848 53.050 -0.067 0.000 0.858 301 N CB 0.158 38.620 38.487 -0.043 0.000 0.970 301 N HN 0.684 nan 8.380 nan 0.000 0.471 302 M N 2.035 121.603 119.600 -0.055 0.000 2.088 302 M HA 0.281 4.761 4.480 0.000 0.000 0.346 302 M C -0.825 175.443 176.300 -0.053 0.000 1.111 302 M CA -0.763 54.510 55.300 -0.045 0.000 1.017 302 M CB 1.273 33.855 32.600 -0.029 0.000 1.568 302 M HN -0.008 nan 8.290 nan 0.000 0.445 303 V N 2.243 122.122 119.914 -0.059 0.000 3.046 303 V HA 0.743 4.863 4.120 0.000 0.000 0.316 303 V C -1.283 174.783 176.094 -0.047 0.000 1.104 303 V CA -0.898 61.367 62.300 -0.058 0.000 1.006 303 V CB 2.106 33.877 31.823 -0.087 0.000 1.058 303 V HN 0.922 nan 8.190 nan 0.000 0.440 304 K N 1.739 122.120 120.400 -0.031 0.000 2.578 304 K HA 0.765 5.085 4.320 0.000 0.000 0.250 304 K C -2.050 174.529 176.600 -0.035 0.000 0.955 304 K CA -0.496 55.755 56.287 -0.060 0.000 0.825 304 K CB 2.180 34.675 32.500 -0.010 0.000 1.151 304 K HN 0.758 nan 8.250 nan 0.000 0.432 305 V N 4.889 124.728 119.914 -0.125 0.000 2.656 305 V HA 0.535 4.655 4.120 0.000 0.000 0.307 305 V C -1.070 174.903 176.094 -0.201 0.000 1.051 305 V CA -0.785 61.492 62.300 -0.038 0.000 0.893 305 V CB 1.504 33.333 31.823 0.010 0.000 0.999 305 V HN 0.595 nan 8.190 nan 0.000 0.426 306 F N 2.684 122.610 119.950 -0.041 0.000 2.444 306 F HA 0.789 5.316 4.527 0.000 0.000 0.342 306 F C 0.426 176.167 175.800 -0.099 0.000 1.121 306 F CA -0.488 57.444 58.000 -0.114 0.000 0.997 306 F CB 1.950 40.829 39.000 -0.201 0.000 1.130 306 F HN 0.545 nan 8.300 nan 0.000 0.454 307 A N 4.020 126.872 122.820 0.054 0.000 2.332 307 A HA 0.603 4.923 4.320 0.000 0.000 0.300 307 A C -1.452 176.234 177.584 0.171 0.000 1.153 307 A CA -0.673 51.434 52.037 0.116 0.000 0.764 307 A CB 0.339 19.415 19.000 0.126 0.000 1.174 307 A HN 0.811 nan 8.150 nan 0.000 0.467 308 W N 1.198 122.622 121.300 0.208 0.000 2.161 308 W HA 0.536 5.196 4.660 0.000 0.000 0.344 308 W C 0.078 176.795 176.519 0.331 0.000 1.262 308 W CA 0.740 58.201 57.345 0.193 0.000 1.270 308 W CB 0.531 30.039 29.460 0.081 0.000 1.126 308 W HN 0.680 nan 8.180 nan 0.000 0.598 309 Y N -0.866 119.631 120.300 0.329 0.000 2.474 309 Y HA 0.223 4.773 4.550 0.000 0.000 0.326 309 Y C -1.104 174.901 175.900 0.176 0.000 1.160 309 Y CA -1.671 56.560 58.100 0.219 0.000 1.056 309 Y CB 0.732 39.288 38.460 0.160 0.000 1.330 309 Y HN 0.261 nan 8.280 nan 0.000 0.447 310 D N 3.776 124.325 120.400 0.248 0.000 2.374 310 D HA 0.031 4.671 4.640 0.000 0.000 0.240 310 D C 0.788 177.237 176.300 0.249 0.000 1.229 310 D CA 0.033 54.142 54.000 0.181 0.000 0.895 310 D CB 0.591 41.551 40.800 0.267 0.000 1.046 310 D HN 0.812 nan 8.370 nan 0.000 0.498 311 N N 3.392 122.155 118.700 0.104 0.000 2.348 311 N HA -0.191 4.549 4.740 0.000 0.000 0.185 311 N C 0.785 176.450 175.510 0.257 0.000 1.019 311 N CA 0.962 54.138 53.050 0.209 0.000 0.880 311 N CB 0.178 38.678 38.487 0.021 0.000 0.965 311 N HN 0.558 nan 8.380 nan 0.000 0.437 312 E N 0.061 120.427 120.200 0.276 0.000 2.035 312 E HA -0.023 4.327 4.350 0.000 0.000 0.191 312 E C 1.686 178.482 176.600 0.327 0.000 0.966 312 E CA 0.095 56.690 56.400 0.326 0.000 0.823 312 E CB -0.299 29.649 29.700 0.414 0.000 0.791 312 E HN 0.322 nan 8.360 nan 0.000 0.459 313 W N 1.646 123.028 121.300 0.136 0.000 2.381 313 W HA -0.101 4.559 4.660 0.000 0.000 0.301 313 W C 2.013 178.550 176.519 0.030 0.000 1.205 313 W CA 1.734 59.058 57.345 -0.034 0.000 1.285 313 W CB -0.160 29.227 29.460 -0.122 0.000 1.133 313 W HN 0.154 nan 8.180 nan 0.000 0.521 314 G N -0.618 108.336 108.800 0.256 0.000 2.433 314 G HA2 -0.385 3.575 3.960 0.000 0.000 0.216 314 G HA3 -0.385 3.575 3.960 0.000 0.000 0.216 314 G C 1.252 176.197 174.900 0.074 0.000 1.186 314 G CA 1.141 46.342 45.100 0.168 0.000 0.779 314 G HN 0.367 nan 8.290 nan 0.000 0.543 315 Y N 2.042 122.374 120.300 0.053 0.000 2.181 315 Y HA -0.002 4.548 4.550 0.000 0.000 0.288 315 Y C 2.922 178.780 175.900 -0.071 0.000 1.146 315 Y CA 1.395 59.505 58.100 0.016 0.000 1.164 315 Y CB -0.325 38.182 38.460 0.078 0.000 0.982 315 Y HN 0.248 nan 8.280 nan 0.000 0.515 316 A N 0.306 123.079 122.820 -0.078 0.000 1.972 316 A HA -0.213 4.107 4.320 0.000 0.000 0.219 316 A C 2.138 179.483 177.584 -0.398 0.000 1.169 316 A CA 1.759 53.648 52.037 -0.248 0.000 0.635 316 A CB -0.770 18.065 19.000 -0.276 0.000 0.810 316 A HN 0.627 nan 8.150 nan 0.000 0.446 317 N N -0.562 117.872 118.700 -0.443 0.000 2.166 317 N HA -0.123 4.617 4.740 0.000 0.000 0.186 317 N C 1.777 177.098 175.510 -0.315 0.000 1.019 317 N CA 0.893 53.703 53.050 -0.400 0.000 0.856 317 N CB -0.199 38.072 38.487 -0.360 0.000 0.993 317 N HN 0.303 nan 8.380 nan 0.000 0.426 318 R N 0.863 121.167 120.500 -0.327 0.000 2.092 318 R HA 0.007 4.347 4.340 0.000 0.000 0.231 318 R C 2.274 178.353 176.300 -0.368 0.000 1.119 318 R CA 0.430 56.331 56.100 -0.332 0.000 0.970 318 R CB -1.074 29.020 30.300 -0.342 0.000 0.864 318 R HN 0.108 nan 8.270 nan 0.000 0.440 319 V N 1.421 121.063 119.914 -0.454 0.000 2.295 319 V HA -0.238 3.882 4.120 0.000 0.000 0.246 319 V C 2.557 178.506 176.094 -0.242 0.000 1.049 319 V CA 1.946 64.041 62.300 -0.341 0.000 1.024 319 V CB -0.941 30.710 31.823 -0.285 0.000 0.648 319 V HN 0.309 nan 8.190 nan 0.000 0.447 320 A N -0.105 122.569 122.820 -0.243 0.000 1.908 320 A HA -0.267 4.053 4.320 0.000 0.000 0.218 320 A C 1.983 179.454 177.584 -0.188 0.000 1.181 320 A CA 2.107 54.023 52.037 -0.201 0.000 0.627 320 A CB -0.643 18.223 19.000 -0.223 0.000 0.818 320 A HN 0.550 nan 8.150 nan 0.000 0.445 321 D N -0.587 119.688 120.400 -0.209 0.000 2.144 321 D HA -0.113 4.527 4.640 0.000 0.000 0.199 321 D C 1.797 177.984 176.300 -0.188 0.000 0.984 321 D CA 1.163 55.047 54.000 -0.193 0.000 0.834 321 D CB -0.345 40.328 40.800 -0.212 0.000 0.955 321 D HN 0.359 nan 8.370 nan 0.000 0.465 322 L N 0.432 121.533 121.223 -0.204 0.000 2.109 322 L HA -0.069 4.271 4.340 0.000 0.000 0.207 322 L C 2.143 178.895 176.870 -0.197 0.000 1.086 322 L CA 1.078 55.794 54.840 -0.208 0.000 0.760 322 L CB -0.370 41.562 42.059 -0.211 0.000 0.910 322 L HN -0.151 nan 8.230 nan 0.000 0.437 323 V N -0.078 119.735 119.914 -0.167 0.000 2.332 323 V HA -0.296 3.824 4.120 0.000 0.000 0.248 323 V C 2.504 178.528 176.094 -0.116 0.000 1.055 323 V CA 2.117 64.336 62.300 -0.136 0.000 1.038 323 V CB -0.569 31.185 31.823 -0.115 0.000 0.651 323 V HN 0.511 nan 8.190 nan 0.000 0.450 324 E N -0.484 119.646 120.200 -0.116 0.000 2.152 324 E HA -0.198 4.152 4.350 0.000 0.000 0.192 324 E C 2.093 178.647 176.600 -0.077 0.000 0.983 324 E CA 1.076 57.422 56.400 -0.090 0.000 0.818 324 E CB -0.137 29.507 29.700 -0.093 0.000 0.758 324 E HN 0.452 nan 8.360 nan 0.000 0.467 325 L N 0.704 121.865 121.223 -0.104 0.000 2.027 325 L HA -0.135 4.205 4.340 0.000 0.000 0.206 325 L C 2.214 179.043 176.870 -0.069 0.000 1.074 325 L CA 1.357 56.149 54.840 -0.080 0.000 0.745 325 L CB -0.394 41.595 42.059 -0.117 0.000 0.898 325 L HN -0.102 nan 8.230 nan 0.000 0.433 326 V N -0.137 119.682 119.914 -0.159 0.000 2.392 326 V HA -0.309 3.811 4.120 0.000 0.000 0.249 326 V C 2.589 178.695 176.094 0.020 0.000 1.059 326 V CA 2.093 64.330 62.300 -0.104 0.000 1.051 326 V CB -0.585 31.140 31.823 -0.165 0.000 0.658 326 V HN 0.456 nan 8.190 nan 0.000 0.455 327 L N -0.856 120.358 121.223 -0.015 0.000 2.093 327 L HA -0.145 4.195 4.340 0.000 0.000 0.208 327 L C 2.704 179.586 176.870 0.021 0.000 1.085 327 L CA 1.506 56.347 54.840 0.002 0.000 0.755 327 L CB -0.514 41.534 42.059 -0.019 0.000 0.904 327 L HN 0.186 nan 8.230 nan 0.000 0.435 328 R N 0.007 120.518 120.500 0.019 0.000 2.096 328 R HA -0.120 4.220 4.340 0.000 0.000 0.235 328 R C 2.080 178.413 176.300 0.055 0.000 1.127 328 R CA 1.052 57.169 56.100 0.029 0.000 0.968 328 R CB 0.122 30.436 30.300 0.023 0.000 0.861 328 R HN 0.093 nan 8.270 nan 0.000 0.440 329 K N -0.457 120.002 120.400 0.099 0.000 2.366 329 K HA 0.150 4.470 4.320 0.000 0.000 0.198 329 K C 0.776 177.433 176.600 0.096 0.000 1.044 329 K CA 0.901 57.264 56.287 0.126 0.000 0.973 329 K CB 0.233 32.891 32.500 0.263 0.000 0.767 329 K HN 0.391 nan 8.250 nan 0.000 0.475 330 G N 0.000 108.853 108.800 0.088 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 45.138 45.100 0.063 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925