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_B 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 0.690 121.102 120.400 0.020 0.000 2.210 2 K HA 0.953 5.273 4.320 -0.000 0.000 0.236 2 K C -0.723 175.882 176.600 0.008 0.000 1.016 2 K CA -0.955 55.348 56.287 0.027 0.000 0.913 2 K CB 2.199 34.732 32.500 0.055 0.000 1.141 2 K HN 0.655 nan 8.250 nan 0.000 0.462 3 V N 0.427 120.353 119.914 0.020 0.000 2.547 3 V HA 0.544 4.664 4.120 -0.000 0.000 0.299 3 V C 0.243 176.354 176.094 0.029 0.000 1.040 3 V CA -0.704 61.590 62.300 -0.011 0.000 0.913 3 V CB 1.602 33.425 31.823 0.000 0.000 0.992 3 V HN 0.933 nan 8.190 nan 0.000 0.449 4 G N 2.905 111.665 108.800 -0.066 0.000 2.519 4 G HA2 0.792 4.752 3.960 -0.000 0.000 0.307 4 G HA3 0.792 4.752 3.960 -0.000 0.000 0.307 4 G C -1.384 173.505 174.900 -0.017 0.000 1.266 4 G CA -0.646 44.479 45.100 0.042 0.000 0.970 4 G HN 0.580 nan 8.290 nan 0.000 0.481 5 I N 1.108 121.793 120.570 0.191 0.000 2.436 5 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 5 I C -0.793 175.519 176.117 0.326 0.000 1.010 5 I CA -0.876 60.543 61.300 0.198 0.000 1.098 5 I CB 2.293 40.453 38.000 0.266 0.000 1.266 5 I HN 0.308 nan 8.210 nan 0.000 0.434 6 N N 4.674 123.550 118.700 0.293 0.000 2.469 6 N HA 0.597 5.337 4.740 -0.000 0.000 0.253 6 N C -0.262 175.427 175.510 0.300 0.000 0.970 6 N CA 0.059 53.331 53.050 0.370 0.000 0.940 6 N CB 1.340 40.120 38.487 0.488 0.000 1.128 6 N HN 0.840 nan 8.380 nan 0.000 0.503 7 G N 3.100 112.064 108.800 0.274 0.000 2.780 7 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.364 7 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.364 7 G C -0.681 174.384 174.900 0.275 0.000 1.045 7 G CA -0.754 44.490 45.100 0.239 0.000 1.202 7 G HN 0.498 nan 8.290 nan 0.000 0.534 8 F N 3.329 123.324 119.950 0.074 0.000 2.752 8 F HA 0.525 5.052 4.527 -0.000 0.000 0.332 8 F C 1.156 176.992 175.800 0.060 0.000 1.188 8 F CA -0.045 57.984 58.000 0.049 0.000 1.296 8 F CB -0.163 38.834 39.000 -0.005 0.000 1.526 8 F HN 0.554 nan 8.300 nan 0.000 0.576 9 G N 1.185 110.007 108.800 0.036 0.000 2.695 9 G HA2 0.155 4.115 3.960 -0.000 0.000 0.213 9 G HA3 0.155 4.115 3.960 -0.000 0.000 0.213 9 G C 1.053 175.932 174.900 -0.035 0.000 1.406 9 G CA -0.381 44.724 45.100 0.008 0.000 1.049 9 G HN 0.123 nan 8.290 nan 0.000 0.573 10 R N -0.699 119.822 120.500 0.035 0.000 2.080 10 R HA -0.053 4.287 4.340 -0.000 0.000 0.236 10 R C 2.426 178.780 176.300 0.090 0.000 1.137 10 R CA 0.904 57.050 56.100 0.077 0.000 0.943 10 R CB -0.962 29.406 30.300 0.114 0.000 0.846 10 R HN 0.401 nan 8.270 nan 0.000 0.431 11 I N -0.185 120.443 120.570 0.097 0.000 2.233 11 I HA -0.077 4.093 4.170 -0.000 0.000 0.243 11 I C 2.412 178.575 176.117 0.077 0.000 1.093 11 I CA 1.441 62.813 61.300 0.120 0.000 1.380 11 I CB -1.833 36.269 38.000 0.170 0.000 1.067 11 I HN 0.206 nan 8.210 nan 0.000 0.413 12 G N 1.085 109.925 108.800 0.066 0.000 2.469 12 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 12 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 12 G C 1.898 176.795 174.900 -0.005 0.000 1.150 12 G CA 0.461 45.617 45.100 0.092 0.000 0.763 12 G HN 0.325 nan 8.290 nan 0.000 0.561 13 R N -0.483 119.847 120.500 -0.283 0.000 2.073 13 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 13 R C 2.767 179.079 176.300 0.020 0.000 1.120 13 R CA 1.130 56.971 56.100 -0.433 0.000 0.967 13 R CB -0.226 29.719 30.300 -0.592 0.000 0.862 13 R HN 0.267 nan 8.270 nan 0.000 0.436 14 Q N 0.360 120.186 119.800 0.044 0.000 2.119 14 Q HA -0.057 4.283 4.340 -0.000 0.000 0.201 14 Q C 2.285 178.204 176.000 -0.136 0.000 0.972 14 Q CA 1.036 56.848 55.803 0.015 0.000 0.847 14 Q CB -0.520 28.211 28.738 -0.010 0.000 0.903 14 Q HN 0.148 nan 8.270 nan 0.000 0.433 15 V N 0.821 120.698 119.914 -0.062 0.000 2.343 15 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 15 V C 1.988 178.104 176.094 0.036 0.000 1.051 15 V CA 1.746 64.004 62.300 -0.069 0.000 1.036 15 V CB -0.697 31.123 31.823 -0.005 0.000 0.654 15 V HN 0.243 nan 8.190 nan 0.000 0.451 16 F N 1.088 121.075 119.950 0.062 0.000 2.102 16 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 16 F C 2.650 178.569 175.800 0.199 0.000 1.105 16 F CA 1.746 59.847 58.000 0.168 0.000 1.239 16 F CB -0.235 38.960 39.000 0.325 0.000 0.991 16 F HN -0.068 nan 8.300 nan 0.000 0.474 17 R N 0.323 120.961 120.500 0.229 0.000 2.091 17 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 17 R C 2.229 178.560 176.300 0.051 0.000 1.136 17 R CA 2.078 58.330 56.100 0.252 0.000 0.959 17 R CB -0.657 29.890 30.300 0.412 0.000 0.856 17 R HN 0.404 nan 8.270 nan 0.000 0.437 18 I N 0.601 121.106 120.570 -0.108 0.000 2.233 18 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 18 I C 2.254 178.284 176.117 -0.145 0.000 1.093 18 I CA 1.089 62.276 61.300 -0.188 0.000 1.380 18 I CB -0.180 37.573 38.000 -0.412 0.000 1.067 18 I HN 0.107 nan 8.210 nan 0.000 0.413 19 L N -0.146 120.985 121.223 -0.154 0.000 2.083 19 L HA -0.268 4.072 4.340 -0.000 0.000 0.209 19 L C 2.717 179.497 176.870 -0.150 0.000 1.083 19 L CA 1.503 56.261 54.840 -0.138 0.000 0.752 19 L CB -0.878 41.119 42.059 -0.103 0.000 0.899 19 L HN 0.338 nan 8.230 nan 0.000 0.433 20 H N 0.196 119.057 119.070 -0.348 0.000 2.352 20 H HA -0.183 4.373 4.556 -0.000 0.000 0.299 20 H C 2.461 177.708 175.328 -0.134 0.000 1.097 20 H CA 1.862 57.727 56.048 -0.304 0.000 1.311 20 H CB 0.028 29.527 29.762 -0.438 0.000 1.377 20 H HN 0.360 nan 8.280 nan 0.000 0.504 21 S N -0.161 115.472 115.700 -0.111 0.000 2.423 21 S HA -0.095 4.375 4.470 -0.000 0.000 0.231 21 S C 1.974 176.496 174.600 -0.131 0.000 1.014 21 S CA 0.850 58.978 58.200 -0.120 0.000 0.965 21 S CB -0.090 63.095 63.200 -0.026 0.000 0.785 21 S HN 0.475 nan 8.310 nan 0.000 0.495 22 R N 0.616 121.041 120.500 -0.124 0.000 2.297 22 R HA 0.246 4.586 4.340 -0.000 0.000 0.197 22 R C 1.522 177.756 176.300 -0.110 0.000 0.943 22 R CA 0.438 56.475 56.100 -0.106 0.000 1.038 22 R CB -0.243 29.998 30.300 -0.100 0.000 0.957 22 R HN 0.605 nan 8.270 nan 0.000 0.484 23 G N 0.941 109.654 108.800 -0.146 0.000 2.136 23 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 23 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 23 G C 0.067 174.920 174.900 -0.079 0.000 0.989 23 G CA 0.005 45.030 45.100 -0.125 0.000 0.682 23 G HN 0.139 nan 8.290 nan 0.000 0.522 24 V N 1.004 120.872 119.914 -0.077 0.000 2.432 24 V HA 0.625 4.745 4.120 -0.000 0.000 0.271 24 V C 0.843 176.928 176.094 -0.015 0.000 1.046 24 V CA 0.329 62.602 62.300 -0.045 0.000 0.945 24 V CB 0.759 32.550 31.823 -0.054 0.000 0.992 24 V HN 0.793 nan 8.190 nan 0.000 0.471 25 E N 4.637 124.847 120.200 0.016 0.000 2.257 25 E HA 0.459 4.809 4.350 -0.000 0.000 0.278 25 E C -0.489 176.167 176.600 0.093 0.000 1.049 25 E CA -0.289 56.149 56.400 0.063 0.000 0.876 25 E CB 1.216 30.953 29.700 0.061 0.000 1.035 25 E HN 0.562 nan 8.360 nan 0.000 0.419 26 V N 1.750 121.763 119.914 0.165 0.000 2.394 26 V HA 0.587 4.707 4.120 -0.000 0.000 0.282 26 V C 1.108 177.319 176.094 0.195 0.000 1.031 26 V CA 0.348 62.776 62.300 0.212 0.000 0.881 26 V CB 1.114 33.164 31.823 0.379 0.000 0.982 26 V HN 0.988 nan 8.190 nan 0.000 0.451 27 A N 4.960 127.873 122.820 0.156 0.000 2.259 27 A HA 0.578 4.898 4.320 -0.000 0.000 0.213 27 A C 0.151 177.806 177.584 0.119 0.000 1.209 27 A CA 0.236 52.354 52.037 0.135 0.000 0.910 27 A CB 0.352 19.426 19.000 0.124 0.000 0.946 27 A HN 0.635 nan 8.150 nan 0.000 0.497 28 L N 0.188 121.501 121.223 0.150 0.000 2.526 28 L HA 0.597 4.937 4.340 -0.000 0.000 0.263 28 L C -2.026 174.911 176.870 0.112 0.000 0.943 28 L CA -0.576 54.323 54.840 0.098 0.000 0.859 28 L CB 2.050 44.188 42.059 0.131 0.000 1.313 28 L HN 0.154 nan 8.230 nan 0.000 0.406 29 I N 3.801 124.323 120.570 -0.080 0.000 2.406 29 I HA 0.424 4.594 4.170 -0.000 0.000 0.290 29 I C -0.717 175.307 176.117 -0.154 0.000 0.999 29 I CA -0.458 60.749 61.300 -0.155 0.000 1.124 29 I CB 1.988 39.662 38.000 -0.542 0.000 1.289 29 I HN 0.539 nan 8.210 nan 0.000 0.441 30 N N 4.707 123.390 118.700 -0.029 0.000 2.269 30 N HA 0.465 5.205 4.740 -0.000 0.000 0.304 30 N C -1.417 174.122 175.510 0.048 0.000 1.072 30 N CA -0.334 52.691 53.050 -0.040 0.000 0.802 30 N CB 2.078 40.532 38.487 -0.055 0.000 1.348 30 N HN 0.661 nan 8.380 nan 0.000 0.484 31 D N 1.558 121.972 120.400 0.024 0.000 3.236 31 D HA 0.300 4.940 4.640 -0.000 0.000 0.325 31 D C -0.255 176.074 176.300 0.047 0.000 1.352 31 D CA -0.273 53.772 54.000 0.075 0.000 0.979 31 D CB 0.715 41.572 40.800 0.095 0.000 1.410 31 D HN 0.411 nan 8.370 nan 0.000 0.588 32 L N 0.432 121.684 121.223 0.048 0.000 2.766 32 L HA 0.219 4.559 4.340 -0.000 0.000 0.242 32 L C 0.991 177.867 176.870 0.011 0.000 1.136 32 L CA 0.226 55.083 54.840 0.029 0.000 0.933 32 L CB 1.105 43.186 42.059 0.036 0.000 1.241 32 L HN 0.172 nan 8.230 nan 0.000 0.522 33 T N -0.706 113.853 114.554 0.009 0.000 2.949 33 T HA 0.333 4.683 4.350 -0.000 0.000 0.287 33 T C -0.959 173.723 174.700 -0.031 0.000 1.034 33 T CA -0.702 61.396 62.100 -0.004 0.000 1.018 33 T CB 1.464 70.340 68.868 0.013 0.000 1.135 33 T HN 0.212 nan 8.240 nan 0.000 0.532 34 D N 1.477 121.851 120.400 -0.043 0.000 2.377 34 D HA 0.223 4.863 4.640 -0.000 0.000 0.245 34 D C 0.893 177.128 176.300 -0.108 0.000 1.196 34 D CA -0.421 53.540 54.000 -0.066 0.000 0.962 34 D CB 0.335 41.101 40.800 -0.057 0.000 1.127 34 D HN 0.340 nan 8.370 nan 0.000 0.471 35 N N -0.288 118.339 118.700 -0.121 0.000 2.331 35 N HA -0.130 4.610 4.740 -0.000 0.000 0.180 35 N C 1.377 176.640 175.510 -0.412 0.000 1.019 35 N CA 0.633 53.586 53.050 -0.162 0.000 0.881 35 N CB -0.276 38.196 38.487 -0.026 0.000 0.972 35 N HN 0.579 nan 8.380 nan 0.000 0.435 36 K N 0.547 120.537 120.400 -0.684 0.000 2.063 36 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 36 K C 1.315 177.652 176.600 -0.438 0.000 1.048 36 K CA 1.486 57.109 56.287 -1.106 0.000 0.928 36 K CB -0.027 32.071 32.500 -0.670 0.000 0.713 36 K HN 0.073 nan 8.250 nan 0.000 0.442 37 T N 1.713 116.137 114.554 -0.216 0.000 2.812 37 T HA -0.023 4.327 4.350 -0.000 0.000 0.264 37 T C 1.835 176.555 174.700 0.032 0.000 1.042 37 T CA 1.024 63.097 62.100 -0.045 0.000 1.140 37 T CB -0.075 68.778 68.868 -0.025 0.000 0.870 37 T HN 0.146 nan 8.240 nan 0.000 0.445 38 L N 0.963 122.180 121.223 -0.010 0.000 2.042 38 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 38 L C 3.065 179.989 176.870 0.091 0.000 1.076 38 L CA 1.334 56.224 54.840 0.083 0.000 0.749 38 L CB -0.707 41.302 42.059 -0.083 0.000 0.893 38 L HN 0.240 nan 8.230 nan 0.000 0.432 39 A N -0.701 122.103 122.820 -0.027 0.000 1.898 39 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 39 A C 2.117 179.732 177.584 0.053 0.000 1.181 39 A CA 1.872 53.910 52.037 0.001 0.000 0.620 39 A CB -0.794 18.232 19.000 0.043 0.000 0.819 39 A HN 0.510 nan 8.150 nan 0.000 0.442 40 H N -0.149 118.921 119.070 0.001 0.000 2.321 40 H HA 0.025 4.581 4.556 -0.000 0.000 0.300 40 H C 1.730 177.135 175.328 0.130 0.000 1.087 40 H CA 1.924 58.027 56.048 0.091 0.000 1.319 40 H CB -0.224 29.590 29.762 0.086 0.000 1.379 40 H HN 0.357 nan 8.280 nan 0.000 0.501 41 L N -0.530 120.761 121.223 0.114 0.000 2.141 41 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 41 L C 2.331 179.212 176.870 0.018 0.000 1.094 41 L CA 0.706 55.587 54.840 0.067 0.000 0.763 41 L CB -0.313 41.806 42.059 0.099 0.000 0.908 41 L HN 0.307 nan 8.230 nan 0.000 0.437 42 L N 0.132 121.372 121.223 0.028 0.000 2.056 42 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 42 L C 2.517 179.373 176.870 -0.022 0.000 1.078 42 L CA 1.780 56.615 54.840 -0.008 0.000 0.749 42 L CB -0.541 41.502 42.059 -0.026 0.000 0.901 42 L HN 0.100 nan 8.230 nan 0.000 0.433 43 K N -1.501 118.826 120.400 -0.120 0.000 2.026 43 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 43 K C -0.383 176.028 176.600 -0.314 0.000 1.048 43 K CA 1.203 57.337 56.287 -0.255 0.000 0.929 43 K CB -0.064 32.159 32.500 -0.462 0.000 0.713 43 K HN 0.252 nan 8.250 nan 0.000 0.439 44 Y N 0.607 120.861 120.300 -0.076 0.000 2.328 44 Y HA 0.274 4.824 4.550 -0.000 0.000 0.333 44 Y C -0.783 175.114 175.900 -0.004 0.000 0.958 44 Y CA -1.497 56.565 58.100 -0.064 0.000 1.167 44 Y CB 1.513 39.844 38.460 -0.216 0.000 1.151 44 Y HN -0.023 nan 8.280 nan 0.000 0.470 45 D N 1.342 121.885 120.400 0.238 0.000 2.502 45 D HA 0.213 4.853 4.640 -0.000 0.000 0.249 45 D C 0.121 176.540 176.300 0.198 0.000 1.092 45 D CA -0.162 53.954 54.000 0.195 0.000 0.839 45 D CB 2.038 42.975 40.800 0.228 0.000 1.264 45 D HN 0.507 nan 8.370 nan 0.000 0.511 46 S N 2.891 118.665 115.700 0.124 0.000 2.474 46 S HA -0.061 4.409 4.470 -0.000 0.000 0.235 46 S C 1.730 176.336 174.600 0.009 0.000 0.997 46 S CA 0.369 58.637 58.200 0.113 0.000 0.949 46 S CB 0.289 63.530 63.200 0.068 0.000 0.766 46 S HN 0.578 nan 8.310 nan 0.000 0.517 47 I N -0.858 119.588 120.570 -0.208 0.000 2.900 47 I HA 0.120 4.290 4.170 -0.000 0.000 0.251 47 I C 1.271 176.870 176.117 -0.864 0.000 1.102 47 I CA 1.008 61.942 61.300 -0.609 0.000 1.457 47 I CB -1.269 36.166 38.000 -0.941 0.000 1.285 47 I HN 0.231 nan 8.210 nan 0.000 0.459 48 Y N 0.226 120.391 120.300 -0.225 0.000 2.482 48 Y HA 0.212 4.762 4.550 -0.000 0.000 0.270 48 Y C 0.887 176.718 175.900 -0.116 0.000 1.152 48 Y CA -0.497 57.441 58.100 -0.269 0.000 1.292 48 Y CB -0.752 37.591 38.460 -0.196 0.000 1.070 48 Y HN 0.276 nan 8.280 nan 0.000 0.528 49 H N -1.694 117.424 119.070 0.080 0.000 1.452 49 H HA -0.239 4.317 4.556 -0.000 0.000 0.090 49 H C 0.321 175.721 175.328 0.119 0.000 1.233 49 H CA -0.362 55.737 56.048 0.085 0.000 1.901 49 H CB -0.523 29.264 29.762 0.040 0.000 2.257 49 H HN 0.078 nan 8.280 nan 0.000 0.961 50 R N 1.465 122.111 120.500 0.244 0.000 2.538 50 R HA 0.087 4.427 4.340 -0.000 0.000 0.282 50 R C -0.854 175.532 176.300 0.144 0.000 1.009 50 R CA 0.069 56.257 56.100 0.148 0.000 1.063 50 R CB -0.263 30.099 30.300 0.102 0.000 0.945 50 R HN 0.349 nan 8.270 nan 0.000 0.414 51 F N 7.566 127.523 119.950 0.011 0.000 2.602 51 F HA 0.179 4.706 4.527 -0.000 0.000 0.385 51 F C -1.488 174.341 175.800 0.049 0.000 1.063 51 F CA -1.794 56.235 58.000 0.049 0.000 1.233 51 F CB 0.622 39.646 39.000 0.040 0.000 1.067 51 F HN 0.568 nan 8.300 nan 0.000 0.564 52 P HA 0.301 nan 4.420 nan 0.000 0.237 52 P C -0.266 176.814 177.300 -0.367 0.000 1.788 52 P CA 0.290 63.169 63.100 -0.369 0.000 1.061 52 P CB -0.054 31.462 31.700 -0.308 0.000 1.967 53 G N 0.917 109.702 108.800 -0.025 0.000 2.313 53 G HA2 0.145 4.105 3.960 -0.000 0.000 0.296 53 G HA3 0.145 4.105 3.960 -0.000 0.000 0.296 53 G C -1.726 173.402 174.900 0.380 0.000 1.356 53 G CA -0.639 44.614 45.100 0.255 0.000 0.833 53 G HN 0.052 nan 8.290 nan 0.000 0.552 54 E N -0.379 120.000 120.200 0.298 0.000 2.249 54 E HA 0.566 4.916 4.350 -0.000 0.000 0.280 54 E C -0.440 176.259 176.600 0.164 0.000 1.016 54 E CA -0.389 56.128 56.400 0.196 0.000 0.830 54 E CB 2.016 31.799 29.700 0.138 0.000 1.081 54 E HN 0.415 nan 8.360 nan 0.000 0.395 55 V N 1.459 121.430 119.914 0.095 0.000 2.531 55 V HA 0.769 4.889 4.120 -0.000 0.000 0.301 55 V C -0.056 176.110 176.094 0.119 0.000 1.034 55 V CA -0.700 61.625 62.300 0.042 0.000 0.865 55 V CB 1.475 33.250 31.823 -0.079 0.000 0.995 55 V HN 0.797 nan 8.190 nan 0.000 0.424 56 A N 4.245 127.176 122.820 0.186 0.000 2.524 56 A HA 1.105 5.425 4.320 -0.000 0.000 0.286 56 A C -1.444 176.381 177.584 0.401 0.000 1.203 56 A CA -0.650 51.531 52.037 0.240 0.000 0.736 56 A CB 2.279 21.348 19.000 0.114 0.000 1.322 56 A HN 1.614 nan 8.150 nan 0.000 0.424 57 Y N -1.427 119.032 120.300 0.265 0.000 2.677 57 Y HA 0.694 5.244 4.550 -0.000 0.000 0.334 57 Y C -1.213 174.848 175.900 0.268 0.000 1.196 57 Y CA -0.788 57.452 58.100 0.233 0.000 1.059 57 Y CB 0.812 39.322 38.460 0.084 0.000 1.315 57 Y HN 0.872 nan 8.280 nan 0.000 0.455 58 D N -1.123 119.473 120.400 0.327 0.000 2.867 58 D HA 0.260 4.900 4.640 -0.000 0.000 0.308 58 D C -0.282 176.171 176.300 0.255 0.000 1.202 58 D CA -0.439 53.698 54.000 0.228 0.000 1.035 58 D CB 0.304 41.231 40.800 0.211 0.000 1.427 58 D HN 0.413 nan 8.370 nan 0.000 0.570 59 D N -1.162 119.335 120.400 0.161 0.000 2.264 59 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 59 D C 1.134 177.430 176.300 -0.007 0.000 0.966 59 D CA 1.293 55.343 54.000 0.084 0.000 0.864 59 D CB 0.153 40.985 40.800 0.054 0.000 0.933 59 D HN 0.290 nan 8.370 nan 0.000 0.499 60 Q N -1.598 118.185 119.800 -0.028 0.000 2.316 60 Q HA 0.191 4.531 4.340 -0.000 0.000 0.235 60 Q C -0.583 175.064 176.000 -0.588 0.000 0.863 60 Q CA 0.255 55.878 55.803 -0.301 0.000 0.939 60 Q CB 0.823 29.359 28.738 -0.337 0.000 1.108 60 Q HN 0.234 nan 8.270 nan 0.000 0.522 61 Y N -1.011 119.207 120.300 -0.138 0.000 2.534 61 Y HA 0.498 5.048 4.550 -0.000 0.000 0.345 61 Y C -0.929 174.740 175.900 -0.385 0.000 1.031 61 Y CA -1.376 56.515 58.100 -0.349 0.000 1.022 61 Y CB 1.270 39.343 38.460 -0.644 0.000 1.292 61 Y HN -0.159 nan 8.280 nan 0.000 0.459 62 L N 2.417 123.488 121.223 -0.253 0.000 2.334 62 L HA 0.405 4.745 4.340 -0.000 0.000 0.277 62 L C -1.243 175.380 176.870 -0.412 0.000 1.075 62 L CA -0.818 53.878 54.840 -0.240 0.000 0.804 62 L CB 0.302 42.197 42.059 -0.272 0.000 1.174 62 L HN 0.464 nan 8.230 nan 0.000 0.438 63 Y N 2.436 122.763 120.300 0.045 0.000 2.328 63 Y HA 0.568 5.118 4.550 -0.000 0.000 0.333 63 Y C -0.331 175.584 175.900 0.025 0.000 0.958 63 Y CA -0.901 57.220 58.100 0.035 0.000 1.167 63 Y CB 1.619 40.091 38.460 0.020 0.000 1.151 63 Y HN 0.137 nan 8.280 nan 0.000 0.470 64 V N 3.717 123.732 119.914 0.168 0.000 2.350 64 V HA 0.229 4.349 4.120 -0.000 0.000 0.285 64 V C -0.399 175.838 176.094 0.239 0.000 1.014 64 V CA -1.117 61.263 62.300 0.134 0.000 0.831 64 V CB 1.250 33.118 31.823 0.074 0.000 1.000 64 V HN 0.890 nan 8.190 nan 0.000 0.433 65 D N 4.296 124.844 120.400 0.246 0.000 2.811 65 D HA -0.221 4.419 4.640 -0.000 0.000 0.231 65 D C 1.370 177.779 176.300 0.182 0.000 1.157 65 D CA 1.738 55.880 54.000 0.235 0.000 0.716 65 D CB -1.076 39.908 40.800 0.306 0.000 1.077 65 D HN 1.392 nan 8.370 nan 0.000 0.428 66 G N -1.669 107.237 108.800 0.177 0.000 2.225 66 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.254 66 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.254 66 G C 0.538 175.556 174.900 0.197 0.000 0.988 66 G CA 1.149 46.334 45.100 0.143 0.000 0.625 66 G HN 1.029 nan 8.290 nan 0.000 0.527 67 K N 0.268 120.794 120.400 0.210 0.000 2.339 67 K HA 0.870 5.190 4.320 -0.000 0.000 0.286 67 K C 0.470 177.174 176.600 0.173 0.000 1.050 67 K CA 0.717 57.114 56.287 0.183 0.000 0.956 67 K CB 0.840 33.453 32.500 0.188 0.000 0.990 67 K HN 1.957 nan 8.250 nan 0.000 0.475 68 A N 2.347 125.227 122.820 0.099 0.000 2.401 68 A HA 0.682 5.002 4.320 -0.000 0.000 0.259 68 A C -0.191 177.395 177.584 0.003 0.000 1.103 68 A CA -0.382 51.594 52.037 -0.103 0.000 0.789 68 A CB -0.199 18.620 19.000 -0.300 0.000 1.035 68 A HN 0.791 nan 8.150 nan 0.000 0.491 69 I N 2.953 123.521 120.570 -0.004 0.000 2.468 69 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 69 I C 0.212 176.350 176.117 0.036 0.000 1.039 69 I CA -0.888 60.440 61.300 0.046 0.000 1.074 69 I CB 1.459 39.443 38.000 -0.028 0.000 1.228 69 I HN 0.572 nan 8.210 nan 0.000 0.436 70 R N 4.020 124.537 120.500 0.028 0.000 2.537 70 R HA 0.406 4.746 4.340 -0.000 0.000 0.281 70 R C -0.442 175.703 176.300 -0.258 0.000 0.988 70 R CA 0.096 56.048 56.100 -0.247 0.000 1.077 70 R CB 0.696 30.872 30.300 -0.206 0.000 0.932 70 R HN 0.781 nan 8.270 nan 0.000 0.409 71 A N 2.767 125.387 122.820 -0.332 0.000 2.375 71 A HA 0.525 4.845 4.320 -0.000 0.000 0.295 71 A C -0.331 177.102 177.584 -0.253 0.000 1.066 71 A CA -0.561 51.304 52.037 -0.286 0.000 0.722 71 A CB 1.323 20.152 19.000 -0.285 0.000 1.206 71 A HN 0.740 nan 8.150 nan 0.000 0.435 72 T N -1.420 113.000 114.554 -0.222 0.000 2.864 72 T HA 0.820 5.170 4.350 -0.000 0.000 0.289 72 T C -0.242 174.377 174.700 -0.134 0.000 1.082 72 T CA -0.185 61.803 62.100 -0.186 0.000 1.009 72 T CB 1.998 70.735 68.868 -0.218 0.000 1.234 72 T HN 1.806 nan 8.240 nan 0.000 0.526 73 A N 1.250 124.007 122.820 -0.104 0.000 3.159 73 A HA 0.634 4.954 4.320 -0.000 0.000 0.330 73 A C -0.565 176.989 177.584 -0.051 0.000 1.032 73 A CA -0.584 51.417 52.037 -0.060 0.000 0.841 73 A CB 0.034 19.007 19.000 -0.046 0.000 1.093 73 A HN 0.744 nan 8.150 nan 0.000 0.478 74 V N 1.595 121.474 119.914 -0.057 0.000 2.347 74 V HA 0.490 4.610 4.120 -0.000 0.000 0.280 74 V C 1.340 177.436 176.094 0.003 0.000 1.021 74 V CA 0.230 62.498 62.300 -0.053 0.000 0.847 74 V CB 0.798 32.553 31.823 -0.113 0.000 0.990 74 V HN 0.788 nan 8.190 nan 0.000 0.444 75 K N 2.775 123.190 120.400 0.025 0.000 2.217 75 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 75 K C 0.742 177.415 176.600 0.121 0.000 1.051 75 K CA 1.333 57.670 56.287 0.084 0.000 0.952 75 K CB -0.033 32.506 32.500 0.065 0.000 0.736 75 K HN 0.707 nan 8.250 nan 0.000 0.453 76 D N -0.518 119.902 120.400 0.034 0.000 2.329 76 D HA 0.262 4.902 4.640 -0.000 0.000 0.232 76 D C -2.111 174.120 176.300 -0.115 0.000 1.088 76 D CA -2.629 51.357 54.000 -0.023 0.000 0.835 76 D CB 1.887 42.669 40.800 -0.030 0.000 1.078 76 D HN -0.084 nan 8.370 nan 0.000 0.495 77 P HA -0.128 nan 4.420 nan 0.000 0.218 77 P C 1.135 178.324 177.300 -0.186 0.000 1.148 77 P CA 1.667 64.568 63.100 -0.331 0.000 0.822 77 P CB 0.181 31.341 31.700 -0.899 0.000 0.784 78 K N 0.519 120.812 120.400 -0.179 0.000 2.209 78 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 78 K C 1.710 178.271 176.600 -0.065 0.000 1.048 78 K CA 1.515 57.747 56.287 -0.093 0.000 0.940 78 K CB -1.388 31.061 32.500 -0.085 0.000 0.729 78 K HN 0.384 nan 8.250 nan 0.000 0.451 79 E N -0.581 119.564 120.200 -0.091 0.000 2.474 79 E HA 0.209 4.559 4.350 -0.000 0.000 0.195 79 E C -0.310 176.190 176.600 -0.167 0.000 1.039 79 E CA -0.426 55.913 56.400 -0.101 0.000 0.881 79 E CB 0.102 29.751 29.700 -0.085 0.000 0.970 79 E HN 0.573 nan 8.360 nan 0.000 0.486 80 I N 3.932 124.358 120.570 -0.240 0.000 2.471 80 I HA 0.048 4.218 4.170 -0.000 0.000 0.286 80 I C -1.923 173.868 176.117 -0.544 0.000 1.079 80 I CA -1.790 59.202 61.300 -0.514 0.000 1.398 80 I CB 0.479 37.967 38.000 -0.854 0.000 1.403 80 I HN -0.206 nan 8.210 nan 0.000 0.530 81 P HA 0.043 nan 4.420 nan 0.000 0.225 81 P C 0.226 177.415 177.300 -0.184 0.000 1.813 81 P CA -0.159 62.798 63.100 -0.238 0.000 1.013 81 P CB -0.237 31.360 31.700 -0.172 0.000 1.961 82 W N 1.743 123.043 121.300 0.002 0.000 2.374 82 W HA -0.102 4.558 4.660 -0.000 0.000 0.288 82 W C 2.399 178.917 176.519 -0.001 0.000 1.218 82 W CA 0.762 58.106 57.345 -0.001 0.000 1.245 82 W CB -0.838 28.626 29.460 0.006 0.000 1.126 82 W HN 0.216 nan 8.180 nan 0.000 0.545 83 A N 0.886 123.830 122.820 0.206 0.000 1.898 83 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 83 A C 1.886 179.519 177.584 0.083 0.000 1.181 83 A CA 2.282 54.394 52.037 0.125 0.000 0.620 83 A CB -1.289 17.764 19.000 0.088 0.000 0.819 83 A HN 0.320 nan 8.150 nan 0.000 0.442 84 E N -0.484 119.748 120.200 0.054 0.000 2.204 84 E HA 0.158 4.508 4.350 -0.000 0.000 0.194 84 E C 1.918 178.547 176.600 0.049 0.000 0.989 84 E CA 1.530 57.950 56.400 0.034 0.000 0.824 84 E CB -0.827 28.875 29.700 0.003 0.000 0.756 84 E HN 0.971 nan 8.360 nan 0.000 0.477 85 A N -1.135 121.727 122.820 0.069 0.000 2.218 85 A HA 0.493 4.813 4.320 -0.000 0.000 0.209 85 A C 2.238 179.884 177.584 0.104 0.000 1.168 85 A CA 1.195 53.285 52.037 0.088 0.000 0.804 85 A CB -0.263 18.797 19.000 0.100 0.000 0.834 85 A HN 1.517 nan 8.150 nan 0.000 0.482 86 G N -1.275 107.586 108.800 0.101 0.000 2.143 86 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.249 86 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.249 86 G C 0.125 175.077 174.900 0.087 0.000 0.981 86 G CA 0.128 45.279 45.100 0.084 0.000 0.665 86 G HN 0.755 nan 8.290 nan 0.000 0.528 87 V N 0.741 120.735 119.914 0.132 0.000 2.455 87 V HA 0.551 4.671 4.120 -0.000 0.000 0.273 87 V C 1.582 177.686 176.094 0.016 0.000 1.045 87 V CA 1.033 63.390 62.300 0.094 0.000 0.976 87 V CB 1.203 33.151 31.823 0.208 0.000 0.993 87 V HN 0.540 nan 8.190 nan 0.000 0.475 88 G N 3.968 112.746 108.800 -0.037 0.000 2.784 88 G HA2 0.216 4.176 3.960 -0.000 0.000 0.208 88 G HA3 0.216 4.176 3.960 -0.000 0.000 0.208 88 G C 0.204 175.028 174.900 -0.128 0.000 1.120 88 G CA 0.186 45.248 45.100 -0.063 0.000 0.774 88 G HN 0.512 nan 8.290 nan 0.000 0.528 89 V N 1.600 121.415 119.914 -0.164 0.000 2.407 89 V HA 0.462 4.582 4.120 -0.000 0.000 0.291 89 V C -0.675 175.218 176.094 -0.335 0.000 1.018 89 V CA -0.759 61.422 62.300 -0.198 0.000 0.842 89 V CB 1.856 33.605 31.823 -0.123 0.000 0.996 89 V HN -0.072 nan 8.190 nan 0.000 0.426 90 V N 6.414 126.049 119.914 -0.465 0.000 2.398 90 V HA 0.469 4.589 4.120 -0.000 0.000 0.286 90 V C -0.000 175.864 176.094 -0.383 0.000 1.026 90 V CA -0.448 61.445 62.300 -0.679 0.000 0.868 90 V CB 1.807 32.918 31.823 -1.187 0.000 0.982 90 V HN 0.700 nan 8.190 nan 0.000 0.443 91 I N 4.164 124.580 120.570 -0.256 0.000 2.322 91 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 91 I C 0.282 176.370 176.117 -0.049 0.000 1.060 91 I CA -0.105 61.134 61.300 -0.101 0.000 1.309 91 I CB 0.934 38.921 38.000 -0.022 0.000 1.415 91 I HN 0.558 nan 8.210 nan 0.000 0.492 92 E N 5.537 125.741 120.200 0.007 0.000 1.986 92 E HA 0.198 4.548 4.350 -0.000 0.000 0.264 92 E C -0.047 176.658 176.600 0.174 0.000 1.023 92 E CA -0.400 56.081 56.400 0.136 0.000 0.834 92 E CB 0.451 30.273 29.700 0.203 0.000 1.111 92 E HN 0.525 nan 8.360 nan 0.000 0.417 93 S N 1.209 117.020 115.700 0.186 0.000 2.741 93 S HA 0.035 4.505 4.470 -0.000 0.000 0.247 93 S C 1.121 175.815 174.600 0.156 0.000 1.050 93 S CA 0.054 58.352 58.200 0.164 0.000 1.025 93 S CB -0.072 63.221 63.200 0.156 0.000 0.897 93 S HN 0.426 nan 8.310 nan 0.000 0.508 94 T N -2.027 112.632 114.554 0.176 0.000 3.014 94 T HA 0.376 4.726 4.350 -0.000 0.000 0.263 94 T C 1.883 176.595 174.700 0.020 0.000 1.078 94 T CA 1.115 63.282 62.100 0.111 0.000 1.135 94 T CB -0.629 68.309 68.868 0.118 0.000 0.895 94 T HN 1.273 nan 8.240 nan 0.000 0.480 95 G N 0.564 109.376 108.800 0.020 0.000 2.199 95 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.254 95 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.254 95 G C 0.929 175.767 174.900 -0.103 0.000 0.982 95 G CA 0.585 45.672 45.100 -0.021 0.000 0.632 95 G HN 1.509 nan 8.290 nan 0.000 0.529 96 V N -3.390 116.368 119.914 -0.259 0.000 3.528 96 V HA 0.692 4.812 4.120 -0.000 0.000 0.294 96 V C 0.817 176.567 176.094 -0.573 0.000 1.404 96 V CA 0.396 62.416 62.300 -0.466 0.000 1.065 96 V CB -0.287 31.146 31.823 -0.651 0.000 0.904 96 V HN 0.340 nan 8.190 nan 0.000 0.435 97 F N 1.948 121.935 119.950 0.062 0.000 2.831 97 F HA 0.425 4.952 4.527 -0.000 0.000 0.355 97 F C 1.664 177.504 175.800 0.067 0.000 1.341 97 F CA -0.128 57.908 58.000 0.060 0.000 1.201 97 F CB 0.164 39.209 39.000 0.074 0.000 1.058 97 F HN 0.164 nan 8.300 nan 0.000 0.514 98 T N -4.511 110.135 114.554 0.154 0.000 3.067 98 T HA -0.026 4.324 4.350 -0.000 0.000 0.257 98 T C 0.590 175.353 174.700 0.105 0.000 1.105 98 T CA 0.114 62.285 62.100 0.118 0.000 1.104 98 T CB -0.011 68.898 68.868 0.069 0.000 0.925 98 T HN 0.086 nan 8.240 nan 0.000 0.498 99 D N 1.480 121.945 120.400 0.109 0.000 2.371 99 D HA 0.410 5.050 4.640 -0.000 0.000 0.256 99 D C 1.299 177.661 176.300 0.103 0.000 1.193 99 D CA 0.133 54.188 54.000 0.092 0.000 0.881 99 D CB 1.265 42.116 40.800 0.085 0.000 1.143 99 D HN 0.217 nan 8.370 nan 0.000 0.473 100 A N 4.324 127.194 122.820 0.082 0.000 2.019 100 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 100 A C 1.727 179.351 177.584 0.066 0.000 1.164 100 A CA 1.093 53.178 52.037 0.080 0.000 0.644 100 A CB -0.112 18.929 19.000 0.069 0.000 0.805 100 A HN 0.618 nan 8.150 nan 0.000 0.449 101 D N -0.197 120.238 120.400 0.058 0.000 2.178 101 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 101 D C 1.854 178.172 176.300 0.031 0.000 0.980 101 D CA 1.170 55.196 54.000 0.043 0.000 0.842 101 D CB -0.056 40.768 40.800 0.041 0.000 0.948 101 D HN 0.547 nan 8.370 nan 0.000 0.472 102 K N 0.302 120.736 120.400 0.056 0.000 2.166 102 K HA 0.153 4.473 4.320 -0.000 0.000 0.201 102 K C 2.080 178.632 176.600 -0.079 0.000 1.052 102 K CA 0.568 56.874 56.287 0.031 0.000 0.969 102 K CB 0.194 32.822 32.500 0.214 0.000 0.761 102 K HN -0.059 nan 8.250 nan 0.000 0.459 103 A N 2.838 125.677 122.820 0.031 0.000 2.015 103 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 103 A C 1.948 179.542 177.584 0.017 0.000 1.163 103 A CA 1.396 53.461 52.037 0.046 0.000 0.646 103 A CB -0.435 18.663 19.000 0.164 0.000 0.806 103 A HN 0.365 nan 8.150 nan 0.000 0.448 104 K N -0.325 120.081 120.400 0.010 0.000 2.439 104 K HA 0.208 4.528 4.320 -0.000 0.000 0.197 104 K C 1.685 178.272 176.600 -0.023 0.000 1.041 104 K CA 0.961 57.263 56.287 0.024 0.000 0.970 104 K CB -0.392 32.130 32.500 0.036 0.000 0.773 104 K HN 0.219 nan 8.250 nan 0.000 0.479 105 A N 1.929 124.672 122.820 -0.128 0.000 2.024 105 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 105 A C 1.595 179.120 177.584 -0.098 0.000 1.164 105 A CA 1.223 53.163 52.037 -0.161 0.000 0.643 105 A CB -0.813 18.014 19.000 -0.288 0.000 0.806 105 A HN 0.420 nan 8.150 nan 0.000 0.451 106 H N 0.081 119.169 119.070 0.030 0.000 2.422 106 H HA -0.081 4.475 4.556 -0.000 0.000 0.298 106 H C 1.935 177.317 175.328 0.090 0.000 1.098 106 H CA 1.585 57.709 56.048 0.126 0.000 1.315 106 H CB -0.355 29.396 29.762 -0.019 0.000 1.382 106 H HN 0.484 nan 8.280 nan 0.000 0.523 107 L N 0.411 121.714 121.223 0.134 0.000 2.131 107 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 107 L C 2.324 179.238 176.870 0.072 0.000 1.092 107 L CA 0.999 55.882 54.840 0.072 0.000 0.759 107 L CB -0.372 41.706 42.059 0.031 0.000 0.903 107 L HN 0.253 nan 8.230 nan 0.000 0.435 108 E N 0.453 120.693 120.200 0.067 0.000 2.110 108 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 108 E C 2.158 178.807 176.600 0.082 0.000 0.988 108 E CA 1.077 57.508 56.400 0.051 0.000 0.804 108 E CB -0.217 29.494 29.700 0.019 0.000 0.745 108 E HN 0.557 nan 8.360 nan 0.000 0.458 109 G N -0.476 108.421 108.800 0.161 0.000 2.679 109 G HA2 0.039 3.998 3.960 -0.000 0.000 0.212 109 G HA3 0.039 3.998 3.960 -0.000 0.000 0.212 109 G C 1.024 176.060 174.900 0.225 0.000 1.137 109 G CA 0.547 45.769 45.100 0.204 0.000 0.787 109 G HN 0.437 nan 8.290 nan 0.000 0.534 110 G N -1.627 107.279 108.800 0.177 0.000 2.211 110 G HA2 0.179 4.139 3.960 -0.000 0.000 0.201 110 G HA3 0.179 4.139 3.960 -0.000 0.000 0.201 110 G C 0.536 175.490 174.900 0.090 0.000 0.997 110 G CA 0.170 45.343 45.100 0.121 0.000 0.652 110 G HN 1.211 nan 8.290 nan 0.000 0.500 111 A N 0.011 122.879 122.820 0.081 0.000 2.425 111 A HA 0.710 5.030 4.320 -0.000 0.000 0.242 111 A C 1.310 178.864 177.584 -0.049 0.000 1.077 111 A CA 1.806 53.807 52.037 -0.060 0.000 0.781 111 A CB 0.575 19.420 19.000 -0.259 0.000 1.020 111 A HN 1.601 nan 8.150 nan 0.000 0.494 112 K N 0.679 121.038 120.400 -0.069 0.000 2.370 112 K HA 0.245 4.565 4.320 -0.000 0.000 0.194 112 K C 0.487 177.064 176.600 -0.039 0.000 1.070 112 K CA 0.855 57.100 56.287 -0.069 0.000 0.998 112 K CB 0.239 32.708 32.500 -0.052 0.000 0.911 112 K HN 0.631 nan 8.250 nan 0.000 0.533 113 K N 0.252 120.630 120.400 -0.038 0.000 2.501 113 K HA 0.589 4.909 4.320 -0.000 0.000 0.252 113 K C -1.638 174.920 176.600 -0.070 0.000 0.934 113 K CA -0.829 55.465 56.287 0.011 0.000 0.797 113 K CB 2.150 34.669 32.500 0.031 0.000 1.270 113 K HN -0.004 nan 8.250 nan 0.000 0.431 114 V N 3.687 123.589 119.914 -0.019 0.000 2.531 114 V HA 0.496 4.616 4.120 -0.000 0.000 0.301 114 V C -0.201 175.881 176.094 -0.021 0.000 1.034 114 V CA -0.853 61.413 62.300 -0.056 0.000 0.865 114 V CB 1.786 33.628 31.823 0.032 0.000 0.995 114 V HN 0.610 nan 8.190 nan 0.000 0.424 115 I N 5.683 126.220 120.570 -0.055 0.000 2.330 115 I HA 0.414 4.584 4.170 -0.000 0.000 0.286 115 I C -0.216 175.910 176.117 0.015 0.000 1.025 115 I CA -0.179 61.102 61.300 -0.032 0.000 1.197 115 I CB 1.173 39.129 38.000 -0.074 0.000 1.358 115 I HN 0.455 nan 8.210 nan 0.000 0.467 116 I N 5.554 126.158 120.570 0.056 0.000 2.416 116 I HA 0.053 4.223 4.170 -0.000 0.000 0.288 116 I C 1.086 177.276 176.117 0.122 0.000 1.051 116 I CA -0.042 61.318 61.300 0.101 0.000 1.375 116 I CB 0.963 39.029 38.000 0.110 0.000 1.407 116 I HN 0.589 nan 8.210 nan 0.000 0.516 117 T N 3.343 117.992 114.554 0.159 0.000 3.591 117 T HA 0.695 5.045 4.350 -0.000 0.000 0.232 117 T C -0.060 174.788 174.700 0.246 0.000 1.116 117 T CA -0.451 61.815 62.100 0.277 0.000 1.063 117 T CB -0.322 68.727 68.868 0.302 0.000 1.227 117 T HN 0.755 nan 8.240 nan 0.000 0.685 118 A N 1.406 124.337 122.820 0.184 0.000 2.522 118 A HA 0.691 5.011 4.320 -0.000 0.000 0.291 118 A C -3.240 174.392 177.584 0.080 0.000 1.039 118 A CA -1.605 50.481 52.037 0.082 0.000 0.643 118 A CB 0.219 19.250 19.000 0.051 0.000 1.310 118 A HN 0.251 nan 8.150 nan 0.000 0.436 119 P HA 0.417 nan 4.420 nan 0.000 0.266 119 P C -0.217 177.109 177.300 0.045 0.000 1.195 119 P CA 0.690 63.815 63.100 0.041 0.000 0.768 119 P CB 0.863 32.575 31.700 0.020 0.000 0.838 120 A N 2.535 125.382 122.820 0.045 0.000 2.387 120 A HA 0.738 5.058 4.320 -0.000 0.000 0.303 120 A C -0.737 176.871 177.584 0.040 0.000 1.145 120 A CA -0.505 51.562 52.037 0.050 0.000 0.801 120 A CB 1.413 20.448 19.000 0.059 0.000 1.342 120 A HN 0.243 nan 8.150 nan 0.000 0.440 121 K N -0.490 119.936 120.400 0.044 0.000 2.345 121 K HA 0.617 4.937 4.320 -0.000 0.000 0.255 121 K C 0.679 177.303 176.600 0.041 0.000 0.934 121 K CA -0.208 56.101 56.287 0.037 0.000 0.801 121 K CB 1.160 33.680 32.500 0.034 0.000 1.137 121 K HN 2.531 nan 8.250 nan 0.000 0.424 122 G N 1.077 109.898 108.800 0.035 0.000 2.155 122 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 122 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 122 G C 0.227 175.152 174.900 0.041 0.000 0.983 122 G CA 0.612 45.734 45.100 0.037 0.000 0.676 122 G HN 0.776 nan 8.290 nan 0.000 0.528 123 E N 0.743 120.966 120.200 0.038 0.000 2.408 123 E HA 0.197 4.547 4.350 -0.000 0.000 0.259 123 E C 0.486 177.100 176.600 0.023 0.000 1.110 123 E CA 0.224 56.646 56.400 0.038 0.000 0.929 123 E CB 0.566 30.286 29.700 0.033 0.000 0.971 123 E HN 0.142 nan 8.360 nan 0.000 0.438 124 D N 1.122 121.538 120.400 0.027 0.000 2.149 124 D HA 0.121 4.761 4.640 -0.000 0.000 0.201 124 D C 0.639 176.874 176.300 -0.109 0.000 0.972 124 D CA 1.022 55.035 54.000 0.022 0.000 0.835 124 D CB 0.230 41.083 40.800 0.089 0.000 0.966 124 D HN 0.469 nan 8.370 nan 0.000 0.476 125 I N -1.119 119.353 120.570 -0.164 0.000 2.908 125 I HA 0.122 4.292 4.170 -0.000 0.000 0.300 125 I C -1.454 174.601 176.117 -0.103 0.000 1.385 125 I CA -0.328 60.833 61.300 -0.232 0.000 1.004 125 I CB 2.426 40.075 38.000 -0.585 0.000 1.309 125 I HN -0.340 nan 8.210 nan 0.000 0.449 126 T N 6.638 121.152 114.554 -0.067 0.000 2.797 126 T HA 0.606 4.956 4.350 -0.000 0.000 0.279 126 T C -0.650 174.042 174.700 -0.014 0.000 0.991 126 T CA -0.340 61.748 62.100 -0.020 0.000 0.979 126 T CB 1.043 69.913 68.868 0.004 0.000 0.943 126 T HN 0.188 nan 8.240 nan 0.000 0.444 127 I N 3.618 124.186 120.570 -0.003 0.000 2.406 127 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 127 I C -0.350 175.776 176.117 0.016 0.000 0.999 127 I CA -0.948 60.357 61.300 0.009 0.000 1.124 127 I CB 1.759 39.754 38.000 -0.009 0.000 1.289 127 I HN 0.307 nan 8.210 nan 0.000 0.441 128 V N 6.357 126.291 119.914 0.034 0.000 2.357 128 V HA 0.347 4.467 4.120 -0.000 0.000 0.284 128 V C 0.488 176.601 176.094 0.031 0.000 1.018 128 V CA -0.752 61.564 62.300 0.027 0.000 0.841 128 V CB 1.584 33.431 31.823 0.041 0.000 0.991 128 V HN 0.573 nan 8.190 nan 0.000 0.437 129 M N 3.450 123.030 119.600 -0.033 0.000 2.252 129 M HA 0.234 4.714 4.480 -0.000 0.000 0.348 129 M C 1.457 177.703 176.300 -0.091 0.000 1.334 129 M CA 1.316 56.547 55.300 -0.114 0.000 1.071 129 M CB -0.332 32.144 32.600 -0.207 0.000 1.763 129 M HN 1.038 nan 8.290 nan 0.000 0.452 130 G N 2.520 111.253 108.800 -0.112 0.000 2.217 130 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 130 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 130 G C 0.542 175.534 174.900 0.153 0.000 0.990 130 G CA 0.317 45.430 45.100 0.022 0.000 0.627 130 G HN 0.539 nan 8.290 nan 0.000 0.522 131 V N 0.752 120.766 119.914 0.167 0.000 2.854 131 V HA 0.239 4.359 4.120 -0.000 0.000 0.236 131 V C 1.437 177.589 176.094 0.096 0.000 1.157 131 V CA 1.731 64.094 62.300 0.105 0.000 1.187 131 V CB 0.386 32.247 31.823 0.064 0.000 0.949 131 V HN 0.714 nan 8.190 nan 0.000 0.488 132 N N -0.044 118.726 118.700 0.117 0.000 2.390 132 N HA -0.033 4.707 4.740 -0.000 0.000 0.259 132 N C 1.226 176.765 175.510 0.048 0.000 1.395 132 N CA 0.059 53.138 53.050 0.048 0.000 0.852 132 N CB -0.590 37.917 38.487 0.033 0.000 1.371 132 N HN 0.654 nan 8.380 nan 0.000 0.491 133 H N 0.467 119.549 119.070 0.021 0.000 2.489 133 H HA 0.088 4.644 4.556 -0.000 0.000 0.293 133 H C 0.445 175.823 175.328 0.082 0.000 1.066 133 H CA 0.841 56.909 56.048 0.034 0.000 1.305 133 H CB 0.046 29.807 29.762 -0.002 0.000 1.386 133 H HN 0.234 nan 8.280 nan 0.000 0.551 134 E N 1.044 120.979 120.200 -0.443 0.000 2.274 134 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 134 E C 2.199 178.765 176.600 -0.057 0.000 0.996 134 E CA 0.746 56.989 56.400 -0.260 0.000 0.840 134 E CB -0.030 29.494 29.700 -0.292 0.000 0.772 134 E HN 0.640 nan 8.360 nan 0.000 0.491 135 A N 0.983 123.799 122.820 -0.007 0.000 2.168 135 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 135 A C 0.969 178.651 177.584 0.163 0.000 1.152 135 A CA -0.055 52.016 52.037 0.057 0.000 0.716 135 A CB -0.633 18.394 19.000 0.046 0.000 0.794 135 A HN 0.312 nan 8.150 nan 0.000 0.465 136 Y N 1.153 121.498 120.300 0.075 0.000 2.721 136 Y HA 0.210 4.760 4.550 -0.000 0.000 0.329 136 Y C -0.384 175.605 175.900 0.147 0.000 1.211 136 Y CA -0.079 58.124 58.100 0.173 0.000 1.512 136 Y CB 0.308 38.826 38.460 0.097 0.000 1.249 136 Y HN 0.224 nan 8.280 nan 0.000 0.549 137 D N 8.661 128.722 120.400 -0.565 0.000 2.469 137 D HA 0.298 4.938 4.640 -0.000 0.000 0.251 137 D C -2.256 173.471 176.300 -0.956 0.000 1.173 137 D CA -2.628 50.947 54.000 -0.708 0.000 0.882 137 D CB 1.997 42.409 40.800 -0.647 0.000 1.129 137 D HN 0.271 nan 8.370 nan 0.000 0.549 138 P HA -0.114 nan 4.420 nan 0.000 0.220 138 P C 1.279 178.474 177.300 -0.176 0.000 1.148 138 P CA 0.941 63.791 63.100 -0.416 0.000 0.803 138 P CB 0.228 31.849 31.700 -0.132 0.000 0.782 139 S N -1.315 114.257 115.700 -0.214 0.000 2.406 139 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 139 S C 2.153 176.647 174.600 -0.177 0.000 1.020 139 S CA 1.233 59.371 58.200 -0.103 0.000 0.965 139 S CB -1.049 62.082 63.200 -0.114 0.000 0.798 139 S HN 0.138 nan 8.310 nan 0.000 0.488 140 R N 0.427 120.649 120.500 -0.464 0.000 2.279 140 R HA 0.373 4.713 4.340 -0.000 0.000 0.195 140 R C 0.395 176.262 176.300 -0.722 0.000 0.905 140 R CA 0.494 56.254 56.100 -0.568 0.000 1.044 140 R CB -0.918 29.027 30.300 -0.591 0.000 1.056 140 R HN 0.801 nan 8.270 nan 0.000 0.535 141 H N 0.234 118.956 119.070 -0.581 0.000 2.638 141 H HA 0.422 4.978 4.556 -0.000 0.000 0.303 141 H C -0.143 175.090 175.328 -0.159 0.000 1.034 141 H CA -0.947 54.919 56.048 -0.303 0.000 1.225 141 H CB 1.200 30.936 29.762 -0.044 0.000 1.394 141 H HN 0.343 nan 8.280 nan 0.000 0.477 142 H N 2.263 121.463 119.070 0.217 0.000 2.521 142 H HA 0.185 4.741 4.556 -0.000 0.000 0.267 142 H C 0.196 175.588 175.328 0.108 0.000 0.963 142 H CA 0.253 56.387 56.048 0.142 0.000 1.175 142 H CB 1.056 30.869 29.762 0.086 0.000 1.450 142 H HN 0.398 nan 8.280 nan 0.000 0.472 143 I N 2.403 123.095 120.570 0.202 0.000 2.306 143 I HA 0.231 4.401 4.170 -0.000 0.000 0.288 143 I C -0.543 175.628 176.117 0.090 0.000 1.036 143 I CA -0.015 61.362 61.300 0.128 0.000 1.221 143 I CB 1.010 39.079 38.000 0.116 0.000 1.385 143 I HN -0.089 nan 8.210 nan 0.000 0.472 144 I N 4.586 125.195 120.570 0.066 0.000 2.569 144 I HA 0.408 4.578 4.170 -0.000 0.000 0.296 144 I C 0.070 176.199 176.117 0.021 0.000 1.028 144 I CA -0.452 60.865 61.300 0.029 0.000 1.082 144 I CB 2.152 40.155 38.000 0.005 0.000 1.264 144 I HN 0.441 nan 8.210 nan 0.000 0.429 145 S N 2.910 118.620 115.700 0.016 0.000 2.475 145 S HA 0.329 4.798 4.470 -0.000 0.000 0.298 145 S C 0.212 174.830 174.600 0.029 0.000 1.119 145 S CA -0.517 57.706 58.200 0.038 0.000 1.085 145 S CB 0.910 64.138 63.200 0.046 0.000 1.028 145 S HN 0.637 nan 8.310 nan 0.000 0.489 146 N N 3.020 121.755 118.700 0.058 0.000 2.276 146 N HA 0.413 5.153 4.740 -0.000 0.000 0.212 146 N C 0.420 176.025 175.510 0.160 0.000 1.127 146 N CA 0.719 53.795 53.050 0.043 0.000 0.834 146 N CB -0.206 38.243 38.487 -0.063 0.000 1.014 146 N HN 0.986 nan 8.380 nan 0.000 0.491 147 A N -0.859 122.050 122.820 0.148 0.000 6.366 147 A HA -0.166 4.154 4.320 -0.000 0.000 0.248 147 A C 0.478 178.180 177.584 0.197 0.000 2.181 147 A CA 0.579 52.702 52.037 0.143 0.000 0.702 147 A CB -2.033 17.033 19.000 0.111 0.000 1.003 147 A HN 0.749 nan 8.150 nan 0.000 0.367 151 T N 2.953 117.484 114.554 -0.039 0.000 2.788 151 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 151 T C 1.805 176.504 174.700 -0.002 0.000 1.044 151 T CA 1.166 63.266 62.100 0.001 0.000 1.139 151 T CB -0.304 68.585 68.868 0.035 0.000 0.867 151 T HN 0.323 nan 8.240 nan 0.000 0.454 152 N N 1.144 119.845 118.700 0.002 0.000 2.309 152 N HA -0.084 4.656 4.740 -0.000 0.000 0.182 152 N C 2.216 177.682 175.510 -0.073 0.000 1.018 152 N CA 1.419 54.475 53.050 0.010 0.000 0.876 152 N CB -0.132 38.416 38.487 0.102 0.000 0.972 152 N HN 0.516 nan 8.380 nan 0.000 0.434 153 S N 0.521 116.067 115.700 -0.258 0.000 2.406 153 S HA 0.036 4.506 4.470 -0.000 0.000 0.228 153 S C 2.060 176.586 174.600 -0.124 0.000 1.020 153 S CA 0.392 58.395 58.200 -0.330 0.000 0.965 153 S CB -0.294 62.318 63.200 -0.980 0.000 0.798 153 S HN 0.181 nan 8.310 nan 0.000 0.488 154 L N 0.992 122.175 121.223 -0.067 0.000 2.145 154 L HA 0.250 4.590 4.340 -0.000 0.000 0.201 154 L C 3.223 180.131 176.870 0.064 0.000 1.075 154 L CA 0.861 55.734 54.840 0.055 0.000 0.773 154 L CB -0.838 41.330 42.059 0.180 0.000 0.936 154 L HN 0.422 nan 8.230 nan 0.000 0.451 155 A N 0.708 123.564 122.820 0.061 0.000 1.908 155 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 155 A C -0.159 177.442 177.584 0.027 0.000 1.181 155 A CA 1.679 53.748 52.037 0.053 0.000 0.627 155 A CB -1.731 17.303 19.000 0.056 0.000 0.818 155 A HN 0.267 nan 8.150 nan 0.000 0.445 156 P HA -0.087 nan 4.420 nan 0.000 0.216 156 P C 1.610 178.927 177.300 0.028 0.000 1.153 156 P CA 1.190 64.310 63.100 0.033 0.000 0.848 156 P CB -0.099 31.629 31.700 0.047 0.000 0.787 157 V N -0.879 119.052 119.914 0.029 0.000 2.307 157 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 157 V C 2.356 178.446 176.094 -0.006 0.000 1.045 157 V CA 1.667 63.984 62.300 0.028 0.000 1.024 157 V CB -1.097 30.745 31.823 0.032 0.000 0.651 157 V HN 0.073 nan 8.190 nan 0.000 0.449 158 M N -0.102 119.471 119.600 -0.045 0.000 2.159 158 M HA -0.164 4.316 4.480 -0.000 0.000 0.263 158 M C 2.133 178.391 176.300 -0.071 0.000 1.063 158 M CA 1.628 56.859 55.300 -0.114 0.000 1.110 158 M CB -1.261 31.211 32.600 -0.213 0.000 1.374 158 M HN 0.355 nan 8.290 nan 0.000 0.411 159 K N 0.340 120.719 120.400 -0.036 0.000 2.057 159 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 159 K C 1.860 178.438 176.600 -0.036 0.000 1.049 159 K CA 1.324 57.594 56.287 -0.028 0.000 0.931 159 K CB 0.089 32.585 32.500 -0.007 0.000 0.714 159 K HN 0.129 nan 8.250 nan 0.000 0.440 160 V N 1.813 121.712 119.914 -0.025 0.000 2.295 160 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 160 V C 2.333 178.391 176.094 -0.060 0.000 1.049 160 V CA 1.618 63.893 62.300 -0.043 0.000 1.024 160 V CB -0.366 31.453 31.823 -0.007 0.000 0.648 160 V HN 0.327 nan 8.190 nan 0.000 0.447 161 L N -0.274 120.957 121.223 0.014 0.000 2.083 161 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 161 L C 2.610 179.509 176.870 0.048 0.000 1.083 161 L CA 1.729 56.639 54.840 0.117 0.000 0.752 161 L CB -0.541 41.583 42.059 0.109 0.000 0.899 161 L HN 0.361 nan 8.230 nan 0.000 0.433 162 E N 0.621 120.809 120.200 -0.020 0.000 2.072 162 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 162 E C 2.008 178.575 176.600 -0.054 0.000 0.985 162 E CA 1.404 57.785 56.400 -0.031 0.000 0.801 162 E CB 0.106 29.779 29.700 -0.046 0.000 0.750 162 E HN 0.429 nan 8.360 nan 0.000 0.452 163 E N -0.744 119.401 120.200 -0.091 0.000 2.122 163 E HA 0.004 4.354 4.350 -0.000 0.000 0.190 163 E C 1.881 178.362 176.600 -0.198 0.000 0.977 163 E CA 0.695 57.026 56.400 -0.114 0.000 0.820 163 E CB 0.012 29.654 29.700 -0.097 0.000 0.770 163 E HN 0.325 nan 8.360 nan 0.000 0.462 164 A N -0.042 122.562 122.820 -0.360 0.000 1.935 164 A HA 0.018 4.338 4.320 -0.000 0.000 0.214 164 A C 1.481 178.618 177.584 -0.745 0.000 1.178 164 A CA 0.878 52.491 52.037 -0.706 0.000 0.640 164 A CB -0.100 18.178 19.000 -1.203 0.000 0.825 164 A HN 0.209 nan 8.150 nan 0.000 0.447 165 F N -1.774 118.163 119.950 -0.022 0.000 2.729 165 F HA 0.453 4.980 4.527 -0.000 0.000 0.304 165 F C 1.141 176.926 175.800 -0.025 0.000 1.008 165 F CA 0.347 58.335 58.000 -0.021 0.000 1.188 165 F CB 0.396 39.382 39.000 -0.022 0.000 0.980 165 F HN 0.370 nan 8.300 nan 0.000 0.627 166 G N 1.771 110.646 108.800 0.124 0.000 3.039 166 G HA2 0.017 3.977 3.960 -0.000 0.000 0.686 166 G HA3 0.017 3.977 3.960 -0.000 0.000 0.686 166 G C -1.355 173.582 174.900 0.062 0.000 1.066 166 G CA -0.981 44.157 45.100 0.063 0.000 0.774 166 G HN 0.091 nan 8.290 nan 0.000 0.591 167 V N 2.256 122.177 119.914 0.013 0.000 2.417 167 V HA 0.769 4.889 4.120 -0.000 0.000 0.291 167 V C 1.271 177.353 176.094 -0.020 0.000 1.024 167 V CA 0.903 63.192 62.300 -0.018 0.000 0.861 167 V CB 0.700 32.478 31.823 -0.073 0.000 0.985 167 V HN 1.446 nan 8.190 nan 0.000 0.436 168 E N 4.767 124.957 120.200 -0.015 0.000 2.042 168 E HA 0.074 4.424 4.350 -0.000 0.000 0.189 168 E C 0.664 177.259 176.600 -0.008 0.000 0.974 168 E CA 1.408 57.804 56.400 -0.008 0.000 0.806 168 E CB 0.203 29.901 29.700 -0.003 0.000 0.769 168 E HN 0.825 nan 8.360 nan 0.000 0.451 169 K N -3.064 117.328 120.400 -0.012 0.000 2.607 169 K HA 0.765 5.085 4.320 -0.000 0.000 0.287 169 K C -1.326 175.276 176.600 0.002 0.000 0.996 169 K CA -0.483 55.807 56.287 0.006 0.000 0.876 169 K CB 1.728 34.247 32.500 0.031 0.000 1.496 169 K HN 0.659 nan 8.250 nan 0.000 0.415 170 A N 1.190 124.050 122.820 0.067 0.000 2.594 170 A HA 0.771 5.091 4.320 -0.000 0.000 0.295 170 A C -1.745 176.029 177.584 0.316 0.000 1.071 170 A CA -0.891 51.213 52.037 0.112 0.000 0.685 170 A CB 1.411 20.357 19.000 -0.090 0.000 1.285 170 A HN 0.550 nan 8.150 nan 0.000 0.405 171 L N 0.903 122.259 121.223 0.222 0.000 2.371 171 L HA 0.880 5.220 4.340 -0.000 0.000 0.262 171 L C -0.459 176.493 176.870 0.137 0.000 1.006 171 L CA -0.868 54.068 54.840 0.160 0.000 0.818 171 L CB 2.306 44.400 42.059 0.058 0.000 1.354 171 L HN 0.974 nan 8.230 nan 0.000 0.415 172 M N -0.431 119.190 119.600 0.035 0.000 2.618 172 M HA 0.756 5.236 4.480 -0.000 0.000 0.281 172 M C -1.079 175.194 176.300 -0.046 0.000 1.267 172 M CA -0.337 54.965 55.300 0.002 0.000 0.845 172 M CB 2.070 34.702 32.600 0.053 0.000 1.732 172 M HN 0.228 nan 8.290 nan 0.000 0.461 173 T N 0.539 115.066 114.554 -0.044 0.000 2.861 173 T HA 0.670 5.020 4.350 -0.000 0.000 0.287 173 T C -1.145 173.557 174.700 0.004 0.000 1.003 173 T CA -0.599 61.488 62.100 -0.022 0.000 0.977 173 T CB 1.736 70.595 68.868 -0.015 0.000 0.996 173 T HN 0.847 nan 8.240 nan 0.000 0.448 174 T N 2.361 116.946 114.554 0.052 0.000 2.771 174 T HA 0.528 4.878 4.350 -0.000 0.000 0.281 174 T C -0.498 174.268 174.700 0.109 0.000 0.982 174 T CA -0.497 61.674 62.100 0.118 0.000 0.978 174 T CB 0.312 69.329 68.868 0.248 0.000 0.930 174 T HN 0.328 nan 8.240 nan 0.000 0.447 175 V N 7.489 127.443 119.914 0.068 0.000 2.364 175 V HA 0.395 4.515 4.120 -0.000 0.000 0.272 175 V C -0.002 176.115 176.094 0.038 0.000 1.036 175 V CA -0.632 61.699 62.300 0.053 0.000 0.880 175 V CB 0.591 32.425 31.823 0.019 0.000 0.991 175 V HN 0.824 nan 8.190 nan 0.000 0.460 176 H N 2.928 121.980 119.070 -0.030 0.000 2.667 176 H HA 0.439 4.995 4.556 -0.000 0.000 0.353 176 H C -0.149 175.137 175.328 -0.070 0.000 1.072 176 H CA -0.476 55.536 56.048 -0.060 0.000 1.214 176 H CB 2.256 32.013 29.762 -0.008 0.000 1.600 176 H HN 0.590 nan 8.280 nan 0.000 0.527 177 S N 3.318 119.056 115.700 0.063 0.000 2.566 177 S HA 0.007 4.477 4.470 -0.000 0.000 0.280 177 S C -0.267 174.393 174.600 0.100 0.000 1.343 177 S CA -0.186 57.989 58.200 -0.042 0.000 1.036 177 S CB -0.141 62.951 63.200 -0.180 0.000 0.866 177 S HN 0.447 nan 8.310 nan 0.000 0.526 178 Y N 0.544 120.898 120.300 0.091 0.000 2.426 178 Y HA 0.514 5.064 4.550 -0.000 0.000 0.344 178 Y C 0.788 176.717 175.900 0.049 0.000 1.256 178 Y CA -0.900 57.225 58.100 0.041 0.000 1.451 178 Y CB -0.457 38.010 38.460 0.010 0.000 1.342 178 Y HN 0.614 nan 8.280 nan 0.000 0.600 179 T N -2.051 112.652 114.554 0.249 0.000 2.831 179 T HA 0.323 4.673 4.350 -0.000 0.000 0.287 179 T C 0.290 175.070 174.700 0.134 0.000 1.070 179 T CA -1.049 61.153 62.100 0.169 0.000 1.010 179 T CB 1.260 70.177 68.868 0.082 0.000 1.264 179 T HN 0.587 nan 8.240 nan 0.000 0.532 180 N N 1.244 120.005 118.700 0.102 0.000 2.550 180 N HA -0.052 4.688 4.740 -0.000 0.000 0.186 180 N C 1.208 176.755 175.510 0.061 0.000 1.110 180 N CA 0.798 53.892 53.050 0.074 0.000 0.912 180 N CB -0.281 38.247 38.487 0.068 0.000 0.968 180 N HN 0.779 nan 8.380 nan 0.000 0.448 181 D N -0.688 119.750 120.400 0.063 0.000 2.363 181 D HA -0.077 4.563 4.640 -0.000 0.000 0.220 181 D C 0.476 176.840 176.300 0.107 0.000 0.994 181 D CA 0.461 54.519 54.000 0.097 0.000 0.890 181 D CB 0.115 40.964 40.800 0.082 0.000 0.906 181 D HN 0.239 nan 8.370 nan 0.000 0.530 182 Q N -0.381 119.433 119.800 0.024 0.000 2.166 182 Q HA 0.461 4.801 4.340 -0.000 0.000 0.226 182 Q C -0.157 175.819 176.000 -0.039 0.000 0.989 182 Q CA -0.889 54.879 55.803 -0.058 0.000 0.966 182 Q CB 1.313 30.016 28.738 -0.058 0.000 1.173 182 Q HN -0.097 nan 8.270 nan 0.000 0.509 183 R N 1.021 121.472 120.500 -0.082 0.000 2.589 183 R HA 0.213 4.553 4.340 -0.000 0.000 0.293 183 R C 0.527 176.762 176.300 -0.108 0.000 0.963 183 R CA -0.516 55.549 56.100 -0.059 0.000 0.905 183 R CB 1.087 31.365 30.300 -0.036 0.000 1.144 183 R HN 0.545 nan 8.270 nan 0.000 0.459 184 L N 2.019 123.182 121.223 -0.100 0.000 2.072 184 L HA 0.145 4.485 4.340 -0.000 0.000 0.205 184 L C 0.165 176.975 176.870 -0.100 0.000 1.079 184 L CA 1.910 56.672 54.840 -0.129 0.000 0.752 184 L CB 0.104 42.105 42.059 -0.098 0.000 0.906 184 L HN 0.434 nan 8.230 nan 0.000 0.436 185 L N -1.026 120.158 121.223 -0.065 0.000 2.309 185 L HA 0.358 4.698 4.340 -0.000 0.000 0.261 185 L C -0.731 176.116 176.870 -0.038 0.000 1.021 185 L CA -1.366 53.444 54.840 -0.049 0.000 0.823 185 L CB 1.268 43.306 42.059 -0.036 0.000 1.366 185 L HN -0.220 nan 8.230 nan 0.000 0.423 186 D N 2.253 122.635 120.400 -0.031 0.000 2.520 186 D HA 0.326 4.966 4.640 -0.000 0.000 0.243 186 D C -0.621 175.672 176.300 -0.011 0.000 1.160 186 D CA 0.699 54.686 54.000 -0.022 0.000 0.877 186 D CB 0.647 41.437 40.800 -0.017 0.000 1.150 186 D HN 0.098 nan 8.370 nan 0.000 0.494 187 L N 3.932 125.156 121.223 0.000 0.000 2.582 187 L HA 0.393 4.733 4.340 -0.000 0.000 0.257 187 L C -2.640 174.252 176.870 0.038 0.000 0.974 187 L CA -1.836 53.013 54.840 0.014 0.000 0.851 187 L CB 2.254 44.321 42.059 0.013 0.000 1.424 187 L HN 0.093 nan 8.230 nan 0.000 0.412 188 P HA 0.176 nan 4.420 nan 0.000 0.265 188 P C -1.487 175.873 177.300 0.099 0.000 1.187 188 P CA 0.480 63.608 63.100 0.047 0.000 0.766 188 P CB 0.184 31.894 31.700 0.017 0.000 0.820 189 H N 1.195 120.255 119.070 -0.017 0.000 3.079 189 H HA 0.315 4.871 4.556 -0.000 0.000 0.356 189 H C 0.912 176.229 175.328 -0.017 0.000 1.221 189 H CA -0.245 55.792 56.048 -0.018 0.000 1.185 189 H CB 1.589 31.339 29.762 -0.020 0.000 1.882 189 H HN 0.221 nan 8.280 nan 0.000 0.543 190 K N 1.950 122.278 120.400 -0.120 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 1.850 58.129 56.287 -0.014 0.000 0.940 190 K CB -0.134 32.306 32.500 -0.099 0.000 0.729 190 K HN 0.547 nan 8.250 nan 0.000 0.451 191 D N 0.108 120.734 120.400 0.376 0.000 2.373 191 D HA 0.238 4.878 4.640 -0.000 0.000 0.227 191 D C 0.825 177.191 176.300 0.110 0.000 1.091 191 D CA -0.571 53.552 54.000 0.205 0.000 0.840 191 D CB 0.920 41.819 40.800 0.166 0.000 1.060 191 D HN 0.185 nan 8.370 nan 0.000 0.502 192 L N 3.510 124.764 121.223 0.052 0.000 2.353 192 L HA -0.091 4.249 4.340 -0.000 0.000 0.220 192 L C 2.386 179.244 176.870 -0.020 0.000 1.133 192 L CA 0.586 55.438 54.840 0.021 0.000 0.798 192 L CB -0.072 41.995 42.059 0.015 0.000 0.922 192 L HN 0.293 nan 8.230 nan 0.000 0.445 193 R N 0.082 120.557 120.500 -0.041 0.000 2.062 193 R HA -0.029 4.311 4.340 -0.000 0.000 0.226 193 R C 2.123 178.349 176.300 -0.123 0.000 1.125 193 R CA 0.739 56.801 56.100 -0.064 0.000 0.966 193 R CB -0.341 29.927 30.300 -0.052 0.000 0.861 193 R HN 0.332 nan 8.270 nan 0.000 0.433 194 R N 0.845 121.211 120.500 -0.223 0.000 2.328 194 R HA 0.052 4.392 4.340 -0.000 0.000 0.207 194 R C 1.967 178.006 176.300 -0.435 0.000 1.056 194 R CA 0.668 56.519 56.100 -0.415 0.000 1.016 194 R CB -0.136 29.722 30.300 -0.737 0.000 0.872 194 R HN 0.182 nan 8.270 nan 0.000 0.471 195 A N 1.116 123.799 122.820 -0.228 0.000 2.121 195 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 195 A C 0.691 178.237 177.584 -0.064 0.000 1.154 195 A CA 0.839 52.837 52.037 -0.064 0.000 0.679 195 A CB 0.006 19.015 19.000 0.014 0.000 0.795 195 A HN 0.024 nan 8.150 nan 0.000 0.458 196 R N -0.479 119.970 120.500 -0.084 0.000 2.536 196 R HA 0.536 4.876 4.340 -0.000 0.000 0.279 196 R C 0.137 176.395 176.300 -0.070 0.000 1.001 196 R CA -0.011 56.054 56.100 -0.060 0.000 1.027 196 R CB 0.271 30.542 30.300 -0.048 0.000 1.096 196 R HN 0.190 nan 8.270 nan 0.000 0.502 197 A N 1.678 124.463 122.820 -0.059 0.000 2.563 197 A HA 0.163 4.483 4.320 -0.000 0.000 0.256 197 A C 1.305 178.836 177.584 -0.087 0.000 1.056 197 A CA 0.798 52.791 52.037 -0.074 0.000 0.775 197 A CB -0.153 18.814 19.000 -0.055 0.000 0.973 197 A HN 0.854 nan 8.150 nan 0.000 0.516 198 A N 3.042 125.774 122.820 -0.147 0.000 1.968 198 A HA 0.273 4.592 4.320 -0.000 0.000 0.217 198 A C 2.037 179.561 177.584 -0.101 0.000 1.169 198 A CA 1.609 53.553 52.037 -0.154 0.000 0.638 198 A CB -0.290 18.532 19.000 -0.297 0.000 0.812 198 A HN 1.698 nan 8.150 nan 0.000 0.446 199 A N -0.348 122.372 122.820 -0.167 0.000 2.275 199 A HA 0.422 4.742 4.320 -0.000 0.000 0.212 199 A C 1.271 178.874 177.584 0.031 0.000 1.201 199 A CA 0.693 52.715 52.037 -0.025 0.000 0.843 199 A CB -0.590 18.355 19.000 -0.092 0.000 0.873 199 A HN 0.934 nan 8.150 nan 0.000 0.492 200 I N -4.993 115.579 120.570 0.004 0.000 3.813 200 I HA 0.445 4.615 4.170 -0.000 0.000 0.323 200 I C -0.778 175.346 176.117 0.012 0.000 1.536 200 I CA -0.531 60.775 61.300 0.011 0.000 1.083 200 I CB 0.270 38.268 38.000 -0.005 0.000 1.265 200 I HN -0.094 nan 8.210 nan 0.000 0.507 201 N N 1.545 120.258 118.700 0.022 0.000 2.329 201 N HA 0.563 5.303 4.740 -0.000 0.000 0.282 201 N C -1.193 174.338 175.510 0.035 0.000 1.198 201 N CA -0.449 52.612 53.050 0.018 0.000 0.790 201 N CB 3.177 41.664 38.487 0.000 0.000 1.579 201 N HN 0.072 nan 8.380 nan 0.000 0.475 202 I N 2.036 122.621 120.570 0.026 0.000 2.342 202 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 202 I C 0.001 176.127 176.117 0.014 0.000 1.010 202 I CA -0.216 61.101 61.300 0.027 0.000 1.308 202 I CB 0.738 38.752 38.000 0.023 0.000 1.400 202 I HN 0.257 nan 8.210 nan 0.000 0.488 203 I N 8.426 129.003 120.570 0.013 0.000 2.448 203 I HA 0.308 4.478 4.170 -0.000 0.000 0.281 203 I C -2.467 173.644 176.117 -0.010 0.000 1.027 203 I CA -2.035 59.261 61.300 -0.007 0.000 1.111 203 I CB 1.730 39.717 38.000 -0.021 0.000 1.236 203 I HN 0.213 nan 8.210 nan 0.000 0.452 204 P HA 0.145 nan 4.420 nan 0.000 0.271 204 P C -0.392 176.892 177.300 -0.026 0.000 1.216 204 P CA 0.114 63.206 63.100 -0.014 0.000 0.776 204 P CB 0.931 32.625 31.700 -0.011 0.000 0.881 205 T N 0.449 114.985 114.554 -0.029 0.000 2.942 205 T HA 0.437 4.787 4.350 -0.000 0.000 0.327 205 T C -0.727 173.952 174.700 -0.034 0.000 1.360 205 T CA -0.535 61.542 62.100 -0.037 0.000 1.055 205 T CB 0.529 69.363 68.868 -0.056 0.000 1.261 205 T HN 0.428 nan 8.240 nan 0.000 0.485 206 T N 1.223 115.759 114.554 -0.030 0.000 2.903 206 T HA 0.483 4.833 4.350 -0.000 0.000 0.314 206 T C 0.214 174.890 174.700 -0.039 0.000 1.078 206 T CA -0.325 61.756 62.100 -0.032 0.000 1.114 206 T CB 0.916 69.770 68.868 -0.024 0.000 0.987 206 T HN 0.708 nan 8.240 nan 0.000 0.548 207 T N 0.288 114.814 114.554 -0.047 0.000 2.971 207 T HA 0.576 4.926 4.350 -0.000 0.000 0.304 207 T C 1.007 175.667 174.700 -0.066 0.000 1.038 207 T CA -0.182 61.886 62.100 -0.052 0.000 1.007 207 T CB 1.072 69.912 68.868 -0.047 0.000 1.055 207 T HN 0.891 nan 8.240 nan 0.000 0.451 208 G N 1.921 110.688 108.800 -0.055 0.000 3.088 208 G HA2 0.373 4.333 3.960 -0.000 0.000 0.212 208 G HA3 0.373 4.333 3.960 -0.000 0.000 0.212 208 G C 1.389 176.243 174.900 -0.077 0.000 1.173 208 G CA 0.519 45.583 45.100 -0.060 0.000 0.779 208 G HN 0.920 nan 8.290 nan 0.000 0.540 209 A N 0.900 123.666 122.820 -0.090 0.000 1.930 209 A HA 0.347 4.667 4.320 -0.000 0.000 0.217 209 A C 2.691 180.183 177.584 -0.154 0.000 1.175 209 A CA 1.882 53.869 52.037 -0.083 0.000 0.627 209 A CB -0.415 18.553 19.000 -0.055 0.000 0.815 209 A HN 0.554 nan 8.150 nan 0.000 0.443 210 A N -0.060 122.555 122.820 -0.342 0.000 1.872 210 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 210 A C 2.083 179.451 177.584 -0.362 0.000 1.187 210 A CA 1.650 53.223 52.037 -0.773 0.000 0.614 210 A CB -0.416 17.736 19.000 -1.413 0.000 0.826 210 A HN 0.486 nan 8.150 nan 0.000 0.442 211 K N -0.217 120.055 120.400 -0.214 0.000 2.103 211 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 211 K C 2.091 178.691 176.600 0.001 0.000 1.048 211 K CA 1.232 57.483 56.287 -0.061 0.000 0.930 211 K CB -0.287 32.182 32.500 -0.053 0.000 0.716 211 K HN 0.449 nan 8.250 nan 0.000 0.444 212 A N 0.555 123.367 122.820 -0.013 0.000 2.066 212 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 212 A C 1.978 179.594 177.584 0.053 0.000 1.157 212 A CA 1.341 53.389 52.037 0.018 0.000 0.670 212 A CB -0.533 18.472 19.000 0.008 0.000 0.804 212 A HN 0.204 nan 8.150 nan 0.000 0.453 213 T N 0.415 115.024 114.554 0.091 0.000 2.849 213 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 213 T C 2.045 176.825 174.700 0.132 0.000 1.066 213 T CA 1.274 63.468 62.100 0.156 0.000 1.130 213 T CB -0.292 68.781 68.868 0.341 0.000 0.864 213 T HN 0.592 nan 8.240 nan 0.000 0.481 214 A N 1.075 123.970 122.820 0.125 0.000 2.067 214 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 214 A C 2.025 179.641 177.584 0.053 0.000 1.158 214 A CA 0.840 52.929 52.037 0.086 0.000 0.661 214 A CB -0.546 18.503 19.000 0.081 0.000 0.801 214 A HN 0.336 nan 8.150 nan 0.000 0.452 215 L N -0.377 120.873 121.223 0.046 0.000 2.131 215 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 215 L C 2.522 179.408 176.870 0.027 0.000 1.092 215 L CA 2.139 56.997 54.840 0.030 0.000 0.759 215 L CB -0.664 41.410 42.059 0.025 0.000 0.903 215 L HN 0.484 nan 8.230 nan 0.000 0.435 216 V N -5.098 114.838 119.914 0.037 0.000 3.621 216 V HA 0.244 4.364 4.120 -0.000 0.000 0.263 216 V C 0.753 176.865 176.094 0.030 0.000 1.272 216 V CA 0.031 62.351 62.300 0.033 0.000 1.080 216 V CB 0.188 32.035 31.823 0.041 0.000 0.816 216 V HN 0.100 nan 8.190 nan 0.000 0.451 217 L N 1.249 122.493 121.223 0.034 0.000 2.481 217 L HA 0.465 4.805 4.340 -0.000 0.000 0.255 217 L C -2.065 174.820 176.870 0.025 0.000 1.192 217 L CA -1.271 53.583 54.840 0.022 0.000 0.924 217 L CB 1.976 44.044 42.059 0.014 0.000 1.179 217 L HN 0.014 nan 8.230 nan 0.000 0.491 218 P HA -0.161 nan 4.420 nan 0.000 0.221 218 P C 1.624 178.935 177.300 0.019 0.000 1.145 218 P CA 1.044 64.157 63.100 0.022 0.000 0.795 218 P CB 0.223 31.932 31.700 0.015 0.000 0.775 219 S N -0.795 114.911 115.700 0.009 0.000 2.440 219 S HA -0.125 4.345 4.470 -0.000 0.000 0.238 219 S C 1.581 176.185 174.600 0.007 0.000 1.010 219 S CA 1.067 59.269 58.200 0.003 0.000 0.972 219 S CB -1.453 61.742 63.200 -0.008 0.000 0.774 219 S HN 0.165 nan 8.310 nan 0.000 0.501 220 L N 0.478 121.711 121.223 0.017 0.000 2.607 220 L HA 0.289 4.629 4.340 -0.000 0.000 0.228 220 L C 1.086 178.003 176.870 0.080 0.000 1.123 220 L CA -0.178 54.684 54.840 0.037 0.000 0.890 220 L CB -0.123 41.955 42.059 0.032 0.000 1.103 220 L HN 0.209 nan 8.230 nan 0.000 0.468 221 K N 1.318 121.752 120.400 0.058 0.000 2.472 221 K HA 0.077 4.397 4.320 -0.000 0.000 0.280 221 K C 1.127 177.758 176.600 0.052 0.000 1.028 221 K CA 0.973 57.293 56.287 0.056 0.000 1.045 221 K CB 0.287 32.809 32.500 0.037 0.000 0.902 221 K HN 0.257 nan 8.250 nan 0.000 0.478 222 G N 4.141 112.975 108.800 0.057 0.000 2.162 222 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 222 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 222 G C 0.480 175.416 174.900 0.060 0.000 0.976 222 G CA 0.548 45.677 45.100 0.048 0.000 0.655 222 G HN 0.770 nan 8.290 nan 0.000 0.533 223 R N -1.474 119.081 120.500 0.091 0.000 2.572 223 R HA 0.432 4.772 4.340 -0.000 0.000 0.370 223 R C -0.566 175.854 176.300 0.199 0.000 1.005 223 R CA -0.183 55.977 56.100 0.100 0.000 1.146 223 R CB 0.930 31.265 30.300 0.059 0.000 1.390 223 R HN 0.306 nan 8.270 nan 0.000 0.553 224 F N 0.974 120.921 119.950 -0.004 0.000 2.630 224 F HA 0.439 4.966 4.527 -0.000 0.000 0.325 224 F C -1.554 174.242 175.800 -0.007 0.000 1.184 224 F CA -1.579 56.417 58.000 -0.007 0.000 1.011 224 F CB 1.606 40.602 39.000 -0.006 0.000 1.268 224 F HN -0.182 nan 8.300 nan 0.000 0.480 225 D N 2.072 122.382 120.400 -0.150 0.000 2.626 225 D HA 0.821 5.461 4.640 -0.000 0.000 0.278 225 D C -0.580 175.540 176.300 -0.300 0.000 1.211 225 D CA 0.212 54.059 54.000 -0.256 0.000 0.903 225 D CB 2.513 43.257 40.800 -0.092 0.000 1.408 225 D HN 0.884 nan 8.370 nan 0.000 0.454 226 G N -0.583 108.082 108.800 -0.225 0.000 2.494 226 G HA2 0.538 4.498 3.960 -0.000 0.000 0.308 226 G HA3 0.538 4.498 3.960 -0.000 0.000 0.308 226 G C -1.794 173.045 174.900 -0.103 0.000 1.263 226 G CA -0.366 44.637 45.100 -0.162 0.000 0.840 226 G HN 0.482 nan 8.290 nan 0.000 0.479 227 M N -0.298 119.258 119.600 -0.073 0.000 2.578 227 M HA 0.840 5.320 4.480 -0.000 0.000 0.276 227 M C -1.165 175.123 176.300 -0.020 0.000 1.245 227 M CA -0.603 54.672 55.300 -0.042 0.000 0.871 227 M CB 1.974 34.557 32.600 -0.029 0.000 1.722 227 M HN 1.623 nan 8.290 nan 0.000 0.473 228 A N 3.242 126.056 122.820 -0.010 0.000 2.355 228 A HA 0.913 5.233 4.320 -0.000 0.000 0.324 228 A C -1.804 175.788 177.584 0.014 0.000 1.117 228 A CA -0.647 51.400 52.037 0.016 0.000 0.785 228 A CB 1.101 20.100 19.000 -0.001 0.000 1.254 228 A HN 0.817 nan 8.150 nan 0.000 0.453 229 L N 3.047 124.293 121.223 0.039 0.000 2.372 229 L HA 0.423 4.763 4.340 -0.000 0.000 0.273 229 L C -0.229 176.674 176.870 0.056 0.000 0.989 229 L CA -0.707 54.153 54.840 0.033 0.000 0.841 229 L CB 1.443 43.522 42.059 0.033 0.000 1.225 229 L HN 0.671 nan 8.230 nan 0.000 0.414 230 R N 3.089 123.613 120.500 0.040 0.000 2.265 230 R HA 0.548 4.888 4.340 -0.000 0.000 0.314 230 R C -0.325 176.024 176.300 0.082 0.000 1.053 230 R CA -0.361 55.778 56.100 0.066 0.000 0.931 230 R CB 1.795 32.116 30.300 0.035 0.000 1.024 230 R HN 0.462 nan 8.270 nan 0.000 0.457 231 V N 0.018 119.990 119.914 0.097 0.000 3.074 231 V HA 0.541 4.661 4.120 -0.000 0.000 0.314 231 V C -2.491 173.680 176.094 0.130 0.000 1.117 231 V CA -2.821 59.533 62.300 0.091 0.000 1.014 231 V CB 2.388 34.242 31.823 0.053 0.000 1.057 231 V HN 0.443 nan 8.190 nan 0.000 0.438 232 P HA 0.213 nan 4.420 nan 0.000 0.232 232 P C -0.236 177.097 177.300 0.055 0.000 1.738 232 P CA 0.485 63.733 63.100 0.248 0.000 0.948 232 P CB -0.804 31.008 31.700 0.186 0.000 1.943 233 T N -3.789 110.625 114.554 -0.234 0.000 2.907 233 T HA 0.667 5.017 4.350 -0.000 0.000 0.292 233 T C 0.877 175.099 174.700 -0.797 0.000 1.043 233 T CA -0.783 61.113 62.100 -0.339 0.000 1.003 233 T CB 2.252 71.015 68.868 -0.175 0.000 1.084 233 T HN -0.080 nan 8.240 nan 0.000 0.483 234 A N 0.777 123.272 122.820 -0.543 0.000 2.095 234 A HA 0.549 4.869 4.320 -0.000 0.000 0.212 234 A C 1.094 178.504 177.584 -0.290 0.000 1.162 234 A CA 0.565 52.289 52.037 -0.521 0.000 0.753 234 A CB -0.134 18.767 19.000 -0.165 0.000 0.840 234 A HN 0.993 nan 8.150 nan 0.000 0.468 235 T N -2.133 112.284 114.554 -0.230 0.000 2.830 235 T HA 0.537 4.887 4.350 -0.000 0.000 0.322 235 T C -0.790 173.830 174.700 -0.134 0.000 1.501 235 T CA 0.642 62.659 62.100 -0.138 0.000 1.036 235 T CB 1.230 70.061 68.868 -0.061 0.000 1.379 235 T HN 1.924 nan 8.240 nan 0.000 0.493 236 G N 1.838 110.557 108.800 -0.135 0.000 3.069 236 G HA2 0.338 4.298 3.960 -0.000 0.000 0.686 236 G HA3 0.338 4.298 3.960 -0.000 0.000 0.686 236 G C -0.767 173.982 174.900 -0.252 0.000 1.161 236 G CA -0.140 44.876 45.100 -0.140 0.000 0.804 236 G HN 0.985 nan 8.290 nan 0.000 0.608 237 S N 0.164 115.621 115.700 -0.406 0.000 2.638 237 S HA 0.857 5.327 4.470 -0.000 0.000 0.274 237 S C -0.643 173.718 174.600 -0.400 0.000 1.157 237 S CA -0.532 57.295 58.200 -0.621 0.000 0.826 237 S CB 2.287 64.634 63.200 -1.421 0.000 1.139 237 S HN 1.434 nan 8.310 nan 0.000 0.474 238 I N 0.998 121.415 120.570 -0.255 0.000 2.656 238 I HA 0.504 4.674 4.170 -0.000 0.000 0.292 238 I C -1.227 174.928 176.117 0.065 0.000 1.144 238 I CA -0.130 61.075 61.300 -0.158 0.000 1.038 238 I CB 2.001 39.603 38.000 -0.663 0.000 1.244 238 I HN 0.573 nan 8.210 nan 0.000 0.420 239 S N 4.831 120.624 115.700 0.155 0.000 2.489 239 S HA 0.350 4.820 4.470 -0.000 0.000 0.291 239 S C -0.960 173.569 174.600 -0.118 0.000 1.151 239 S CA -0.400 57.846 58.200 0.076 0.000 1.082 239 S CB 1.142 64.393 63.200 0.084 0.000 1.019 239 S HN 0.578 nan 8.310 nan 0.000 0.492 240 D N 3.007 123.273 120.400 -0.224 0.000 2.461 240 D HA 0.360 5.000 4.640 -0.000 0.000 0.240 240 D C -0.883 175.199 176.300 -0.364 0.000 1.094 240 D CA -0.398 53.239 54.000 -0.606 0.000 0.868 240 D CB 0.221 40.745 40.800 -0.460 0.000 1.062 240 D HN 0.354 nan 8.370 nan 0.000 0.530 241 I N 2.677 123.046 120.570 -0.335 0.000 2.321 241 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 241 I C 0.173 176.207 176.117 -0.138 0.000 0.998 241 I CA -0.437 60.790 61.300 -0.121 0.000 1.227 241 I CB 1.893 39.864 38.000 -0.048 0.000 1.368 241 I HN 0.147 nan 8.210 nan 0.000 0.466 242 T N 5.956 120.473 114.554 -0.062 0.000 2.788 242 T HA 0.663 5.013 4.350 -0.000 0.000 0.296 242 T C -0.177 174.512 174.700 -0.019 0.000 1.009 242 T CA -0.529 61.541 62.100 -0.051 0.000 0.949 242 T CB 1.151 69.995 68.868 -0.039 0.000 0.946 242 T HN 0.663 nan 8.240 nan 0.000 0.453 243 A N 3.835 126.630 122.820 -0.042 0.000 2.365 243 A HA 0.816 5.136 4.320 -0.000 0.000 0.318 243 A C -0.662 176.895 177.584 -0.044 0.000 1.091 243 A CA -0.755 51.252 52.037 -0.049 0.000 0.763 243 A CB 0.909 19.861 19.000 -0.079 0.000 1.248 243 A HN 0.826 nan 8.150 nan 0.000 0.442 244 L N 2.916 124.119 121.223 -0.033 0.000 2.264 244 L HA 0.430 4.770 4.340 -0.000 0.000 0.289 244 L C -0.400 176.452 176.870 -0.030 0.000 1.044 244 L CA -0.151 54.671 54.840 -0.030 0.000 0.807 244 L CB 0.968 43.017 42.059 -0.016 0.000 1.192 244 L HN 0.622 nan 8.230 nan 0.000 0.425 245 L N 3.137 124.338 121.223 -0.036 0.000 2.376 245 L HA 0.443 4.783 4.340 -0.000 0.000 0.267 245 L C 0.980 177.849 176.870 -0.002 0.000 1.035 245 L CA -1.012 53.818 54.840 -0.016 0.000 0.800 245 L CB 0.918 42.949 42.059 -0.048 0.000 1.290 245 L HN 0.501 nan 8.230 nan 0.000 0.462 246 K N 0.741 121.157 120.400 0.027 0.000 2.418 246 K HA 0.045 4.365 4.320 -0.000 0.000 0.195 246 K C 0.298 176.911 176.600 0.022 0.000 1.035 246 K CA 0.569 56.871 56.287 0.025 0.000 1.003 246 K CB -0.060 32.462 32.500 0.037 0.000 0.793 246 K HN 0.579 nan 8.250 nan 0.000 0.494 247 R N -0.430 120.082 120.500 0.020 0.000 2.855 247 R HA 0.384 4.724 4.340 -0.000 0.000 0.266 247 R C -0.973 175.302 176.300 -0.042 0.000 1.034 247 R CA -0.787 55.315 56.100 0.004 0.000 0.944 247 R CB 1.230 31.551 30.300 0.036 0.000 1.219 247 R HN -0.219 nan 8.270 nan 0.000 0.474 248 E N 1.019 121.194 120.200 -0.041 0.000 2.360 248 E HA 0.261 4.611 4.350 -0.000 0.000 0.269 248 E C -0.098 176.442 176.600 -0.100 0.000 1.022 248 E CA -0.436 55.923 56.400 -0.067 0.000 0.887 248 E CB 1.563 31.239 29.700 -0.041 0.000 0.990 248 E HN 0.440 nan 8.360 nan 0.000 0.426 249 V N -0.594 119.224 119.914 -0.160 0.000 3.167 249 V HA 0.655 4.775 4.120 -0.000 0.000 0.310 249 V C -0.086 175.922 176.094 -0.144 0.000 1.207 249 V CA -0.970 61.203 62.300 -0.213 0.000 1.059 249 V CB 1.728 33.241 31.823 -0.517 0.000 1.079 249 V HN 0.775 nan 8.190 nan 0.000 0.446 250 T N -1.549 112.938 114.554 -0.111 0.000 2.952 250 T HA 0.744 5.094 4.350 -0.000 0.000 0.286 250 T C 1.189 175.851 174.700 -0.063 0.000 1.024 250 T CA -0.020 62.043 62.100 -0.062 0.000 1.029 250 T CB 1.568 70.423 68.868 -0.021 0.000 1.094 250 T HN 1.665 nan 8.240 nan 0.000 0.515 251 A N 0.714 123.518 122.820 -0.026 0.000 1.940 251 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 251 A C 2.100 179.707 177.584 0.039 0.000 1.176 251 A CA 1.791 53.831 52.037 0.005 0.000 0.631 251 A CB -1.061 17.954 19.000 0.024 0.000 0.814 251 A HN 0.906 nan 8.150 nan 0.000 0.446 252 E N 0.122 120.345 120.200 0.038 0.000 2.077 252 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 252 E C 1.958 178.604 176.600 0.077 0.000 0.989 252 E CA 1.514 57.951 56.400 0.061 0.000 0.800 252 E CB -0.264 29.463 29.700 0.046 0.000 0.746 252 E HN 0.761 nan 8.360 nan 0.000 0.452 253 E N -0.087 120.152 120.200 0.065 0.000 2.077 253 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 253 E C 2.078 178.824 176.600 0.243 0.000 0.989 253 E CA 1.148 57.627 56.400 0.131 0.000 0.800 253 E CB 0.017 29.781 29.700 0.105 0.000 0.746 253 E HN 0.072 nan 8.360 nan 0.000 0.452 254 V N 1.674 121.666 119.914 0.132 0.000 2.295 254 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 254 V C 1.784 178.010 176.094 0.221 0.000 1.049 254 V CA 2.022 64.445 62.300 0.205 0.000 1.024 254 V CB -0.638 31.203 31.823 0.031 0.000 0.648 254 V HN 0.286 nan 8.190 nan 0.000 0.447 255 N N 0.195 119.005 118.700 0.182 0.000 2.166 255 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 255 N C 1.905 177.464 175.510 0.080 0.000 1.019 255 N CA 1.182 54.378 53.050 0.244 0.000 0.856 255 N CB -0.289 38.379 38.487 0.301 0.000 0.993 255 N HN 0.494 nan 8.380 nan 0.000 0.426 256 A N 1.035 123.889 122.820 0.056 0.000 1.933 256 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 256 A C 2.285 179.831 177.584 -0.063 0.000 1.175 256 A CA 1.655 53.670 52.037 -0.036 0.000 0.628 256 A CB -0.692 18.318 19.000 0.016 0.000 0.814 256 A HN 0.358 nan 8.150 nan 0.000 0.444 257 A N -0.470 122.365 122.820 0.025 0.000 1.929 257 A HA 0.081 4.401 4.320 -0.000 0.000 0.216 257 A C 2.135 179.695 177.584 -0.040 0.000 1.176 257 A CA 1.315 53.336 52.037 -0.027 0.000 0.628 257 A CB -0.482 18.495 19.000 -0.039 0.000 0.816 257 A HN 0.451 nan 8.150 nan 0.000 0.444 258 L N -0.680 120.550 121.223 0.010 0.000 2.072 258 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 258 L C 2.568 179.380 176.870 -0.098 0.000 1.079 258 L CA 1.720 56.580 54.840 0.033 0.000 0.752 258 L CB -0.372 41.794 42.059 0.178 0.000 0.906 258 L HN 0.413 nan 8.230 nan 0.000 0.436 259 K N 0.514 120.662 120.400 -0.421 0.000 2.032 259 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 259 K C 2.149 178.575 176.600 -0.289 0.000 1.048 259 K CA 1.518 57.371 56.287 -0.724 0.000 0.927 259 K CB -0.129 31.690 32.500 -1.134 0.000 0.712 259 K HN 0.269 nan 8.250 nan 0.000 0.441 260 A N 0.924 123.625 122.820 -0.198 0.000 1.902 260 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 260 A C 2.307 179.849 177.584 -0.070 0.000 1.181 260 A CA 1.926 53.896 52.037 -0.112 0.000 0.623 260 A CB -0.779 18.166 19.000 -0.092 0.000 0.818 260 A HN 0.502 nan 8.150 nan 0.000 0.443 261 A N -0.243 122.541 122.820 -0.060 0.000 1.898 261 A HA 0.204 4.524 4.320 -0.000 0.000 0.216 261 A C 2.487 180.074 177.584 0.005 0.000 1.181 261 A CA 1.949 53.972 52.037 -0.023 0.000 0.620 261 A CB -0.948 18.044 19.000 -0.013 0.000 0.819 261 A HN 1.035 nan 8.150 nan 0.000 0.442 262 A N -0.227 122.598 122.820 0.009 0.000 1.930 262 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 262 A C 1.866 179.479 177.584 0.047 0.000 1.175 262 A CA 1.541 53.610 52.037 0.054 0.000 0.627 262 A CB -0.411 18.642 19.000 0.087 0.000 0.815 262 A HN 0.621 nan 8.150 nan 0.000 0.443 263 E N -0.885 119.320 120.200 0.008 0.000 2.435 263 E HA 0.110 4.460 4.350 -0.000 0.000 0.195 263 E C 1.422 178.028 176.600 0.010 0.000 1.029 263 E CA 0.286 56.692 56.400 0.011 0.000 0.865 263 E CB 0.147 29.838 29.700 -0.015 0.000 0.833 263 E HN 0.592 nan 8.360 nan 0.000 0.510 264 G N 1.435 110.238 108.800 0.004 0.000 3.110 264 G HA2 0.041 4.001 3.960 -0.000 0.000 0.207 264 G HA3 0.041 4.001 3.960 -0.000 0.000 0.207 264 G C -1.551 173.356 174.900 0.012 0.000 1.841 264 G CA -0.281 44.821 45.100 0.002 0.000 0.751 264 G HN -0.053 nan 8.290 nan 0.000 0.771 265 P HA 0.055 nan 4.420 nan 0.000 0.221 265 P C 1.224 178.540 177.300 0.028 0.000 1.150 265 P CA 0.857 63.968 63.100 0.017 0.000 0.800 265 P CB 0.242 31.948 31.700 0.011 0.000 0.787 266 L N -0.962 120.279 121.223 0.030 0.000 2.741 266 L HA 0.210 4.550 4.340 -0.000 0.000 0.237 266 L C 1.161 178.068 176.870 0.061 0.000 1.178 266 L CA -0.459 54.407 54.840 0.042 0.000 0.973 266 L CB -0.237 41.851 42.059 0.048 0.000 1.255 266 L HN -0.111 nan 8.230 nan 0.000 0.498 267 K N 0.583 121.016 120.400 0.055 0.000 2.489 267 K HA 0.149 4.469 4.320 -0.000 0.000 0.278 267 K C 1.253 177.884 176.600 0.053 0.000 1.000 267 K CA 1.121 57.455 56.287 0.078 0.000 1.012 267 K CB 0.370 32.903 32.500 0.055 0.000 0.903 267 K HN 0.234 nan 8.250 nan 0.000 0.485 268 G N 3.534 112.383 108.800 0.080 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 0.537 175.352 174.900 -0.142 0.000 0.988 268 G CA 0.278 45.312 45.100 -0.109 0.000 0.625 268 G HN 0.529 nan 8.290 nan 0.000 0.527 269 I N -0.750 119.849 120.570 0.049 0.000 3.345 269 I HA 0.431 4.601 4.170 -0.000 0.000 0.258 269 I C 0.967 177.219 176.117 0.225 0.000 1.134 269 I CA 0.290 61.632 61.300 0.069 0.000 1.457 269 I CB -0.704 37.306 38.000 0.018 0.000 1.425 269 I HN 0.222 nan 8.210 nan 0.000 0.461 270 L N 1.558 122.914 121.223 0.222 0.000 2.295 270 L HA 0.728 5.068 4.340 -0.000 0.000 0.285 270 L C -0.129 176.850 176.870 0.183 0.000 1.035 270 L CA -0.154 54.803 54.840 0.195 0.000 0.806 270 L CB 1.145 43.278 42.059 0.123 0.000 1.214 270 L HN 0.182 nan 8.230 nan 0.000 0.426 271 A N 4.348 127.181 122.820 0.023 0.000 2.322 271 A HA 0.718 5.038 4.320 -0.000 0.000 0.327 271 A C -1.875 175.748 177.584 0.065 0.000 1.134 271 A CA -0.454 51.478 52.037 -0.174 0.000 0.831 271 A CB 1.057 19.609 19.000 -0.747 0.000 1.288 271 A HN 0.748 nan 8.150 nan 0.000 0.472 272 Y N -0.186 120.074 120.300 -0.067 0.000 2.396 272 Y HA 0.591 5.141 4.550 -0.000 0.000 0.332 272 Y C -0.364 175.535 175.900 -0.002 0.000 1.034 272 Y CA -0.059 58.041 58.100 0.000 0.000 1.057 272 Y CB 2.056 40.525 38.460 0.016 0.000 1.220 272 Y HN 0.841 nan 8.280 nan 0.000 0.440 273 T N 4.134 118.442 114.554 -0.411 0.000 2.906 273 T HA 0.374 4.724 4.350 -0.000 0.000 0.295 273 T C -0.293 174.145 174.700 -0.437 0.000 1.061 273 T CA -0.470 61.451 62.100 -0.298 0.000 1.000 273 T CB 1.557 70.343 68.868 -0.138 0.000 1.103 273 T HN 0.849 nan 8.240 nan 0.000 0.486 274 E N 1.381 121.442 120.200 -0.233 0.000 2.538 274 E HA 0.161 4.511 4.350 -0.000 0.000 0.207 274 E C -0.631 175.923 176.600 -0.076 0.000 1.002 274 E CA -0.367 55.943 56.400 -0.151 0.000 0.952 274 E CB 0.545 30.213 29.700 -0.053 0.000 1.031 274 E HN 0.526 nan 8.360 nan 0.000 0.476 275 D N 1.830 122.186 120.400 -0.074 0.000 2.344 275 D HA 0.067 4.707 4.640 -0.000 0.000 0.244 275 D C -0.085 176.186 176.300 -0.048 0.000 1.134 275 D CA 0.140 54.108 54.000 -0.054 0.000 0.930 275 D CB 0.781 41.545 40.800 -0.060 0.000 1.175 275 D HN -0.048 nan 8.370 nan 0.000 0.437 276 E N 1.083 121.258 120.200 -0.041 0.000 1.964 276 E HA 0.222 4.572 4.350 -0.000 0.000 0.264 276 E C -0.053 176.521 176.600 -0.043 0.000 1.120 276 E CA -0.227 56.156 56.400 -0.029 0.000 1.061 276 E CB -0.012 29.673 29.700 -0.025 0.000 1.190 276 E HN 0.371 nan 8.360 nan 0.000 0.459 277 I N -1.071 119.465 120.570 -0.057 0.000 2.918 277 I HA 0.618 4.788 4.170 -0.000 0.000 0.316 277 I C 0.217 176.237 176.117 -0.161 0.000 1.001 277 I CA -1.088 60.120 61.300 -0.154 0.000 1.142 277 I CB 1.107 38.943 38.000 -0.273 0.000 1.356 277 I HN 0.013 nan 8.210 nan 0.000 0.524 278 V N 1.341 121.068 119.914 -0.312 0.000 3.156 278 V HA 0.394 4.514 4.120 -0.000 0.000 0.311 278 V C 0.874 176.557 176.094 -0.685 0.000 1.208 278 V CA -0.723 61.388 62.300 -0.314 0.000 1.063 278 V CB 1.471 33.231 31.823 -0.105 0.000 1.098 278 V HN 1.055 nan 8.190 nan 0.000 0.452 279 L N -0.036 120.899 121.223 -0.481 0.000 2.043 279 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 279 L C 2.596 179.259 176.870 -0.345 0.000 1.075 279 L CA 2.129 56.713 54.840 -0.427 0.000 0.752 279 L CB -0.290 41.757 42.059 -0.020 0.000 0.891 279 L HN 0.874 nan 8.230 nan 0.000 0.432 280 Q N -0.127 119.527 119.800 -0.244 0.000 2.291 280 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 280 Q C 1.692 177.562 176.000 -0.217 0.000 0.976 280 Q CA 1.475 57.162 55.803 -0.193 0.000 0.875 280 Q CB -0.367 28.286 28.738 -0.142 0.000 0.927 280 Q HN 0.680 nan 8.270 nan 0.000 0.450 281 D N 0.260 120.488 120.400 -0.288 0.000 2.312 281 D HA -0.082 4.558 4.640 -0.000 0.000 0.211 281 D C 1.598 177.742 176.300 -0.260 0.000 0.964 281 D CA 0.529 54.371 54.000 -0.264 0.000 0.877 281 D CB 0.124 40.748 40.800 -0.293 0.000 0.924 281 D HN 0.413 nan 8.370 nan 0.000 0.515 282 I N -2.516 117.867 120.570 -0.312 0.000 4.018 282 I HA 0.112 4.282 4.170 -0.000 0.000 0.337 282 I C 0.296 176.370 176.117 -0.071 0.000 1.327 282 I CA -0.450 60.734 61.300 -0.192 0.000 1.100 282 I CB -0.171 37.689 38.000 -0.234 0.000 1.025 282 I HN -0.385 nan 8.210 nan 0.000 0.396 283 V N 3.378 123.233 119.914 -0.098 0.000 2.599 283 V HA 0.011 4.131 4.120 -0.000 0.000 0.300 283 V C 1.237 177.320 176.094 -0.019 0.000 1.034 283 V CA 0.492 62.770 62.300 -0.036 0.000 1.115 283 V CB 0.453 32.208 31.823 -0.115 0.000 0.934 283 V HN 0.725 nan 8.190 nan 0.000 0.485 284 M N 1.546 121.187 119.600 0.068 0.000 2.899 284 M HA -0.179 4.301 4.480 -0.000 0.000 0.195 284 M C 0.181 176.431 176.300 -0.082 0.000 0.603 284 M CA 0.747 55.877 55.300 -0.282 0.000 0.712 284 M CB -0.667 31.631 32.600 -0.503 0.000 2.569 284 M HN 0.870 nan 8.290 nan 0.000 0.406 285 D N 1.321 121.798 120.400 0.129 0.000 2.351 285 D HA 0.187 4.827 4.640 -0.000 0.000 0.251 285 D C -1.661 174.865 176.300 0.376 0.000 1.137 285 D CA -1.099 53.035 54.000 0.223 0.000 0.879 285 D CB 1.165 42.075 40.800 0.185 0.000 1.181 285 D HN 0.195 nan 8.370 nan 0.000 0.448 286 P HA -0.000 nan 4.420 nan 0.000 0.245 286 P C -0.172 177.153 177.300 0.043 0.000 1.206 286 P CA 0.244 63.455 63.100 0.185 0.000 0.781 286 P CB 0.303 32.040 31.700 0.061 0.000 0.994 287 H N -0.578 118.569 119.070 0.128 0.000 2.690 287 H HA 0.204 4.760 4.556 -0.000 0.000 0.365 287 H C 1.680 177.084 175.328 0.127 0.000 1.142 287 H CA 0.504 56.615 56.048 0.105 0.000 1.417 287 H CB 0.655 30.486 29.762 0.114 0.000 1.446 287 H HN -0.155 nan 8.280 nan 0.000 0.599 288 S N 0.083 115.905 115.700 0.203 0.000 2.436 288 S HA -0.005 4.465 4.470 -0.000 0.000 0.228 288 S C 0.419 175.121 174.600 0.169 0.000 1.014 288 S CA 0.792 59.084 58.200 0.153 0.000 0.950 288 S CB 0.261 63.505 63.200 0.073 0.000 0.784 288 S HN 0.534 nan 8.310 nan 0.000 0.504 289 S N 0.083 115.910 115.700 0.211 0.000 2.626 289 S HA 0.551 5.021 4.470 -0.000 0.000 0.275 289 S C -1.584 173.135 174.600 0.198 0.000 1.175 289 S CA -0.675 57.635 58.200 0.182 0.000 0.982 289 S CB 0.473 63.735 63.200 0.104 0.000 1.093 289 S HN 0.204 nan 8.310 nan 0.000 0.472 290 I N 4.671 125.383 120.570 0.238 0.000 2.437 290 I HA 0.354 4.524 4.170 -0.000 0.000 0.279 290 I C -0.290 175.966 176.117 0.233 0.000 1.028 290 I CA -0.826 60.589 61.300 0.193 0.000 1.142 290 I CB 1.811 39.935 38.000 0.206 0.000 1.266 290 I HN 0.309 nan 8.210 nan 0.000 0.461 291 V N 4.813 124.824 119.914 0.162 0.000 2.521 291 V HA 0.013 4.133 4.120 -0.000 0.000 0.286 291 V C 0.362 176.493 176.094 0.061 0.000 1.034 291 V CA 0.165 62.551 62.300 0.143 0.000 1.045 291 V CB 1.032 32.972 31.823 0.195 0.000 0.974 291 V HN 0.627 nan 8.190 nan 0.000 0.480 292 D N 4.241 124.710 120.400 0.115 0.000 2.456 292 D HA 0.399 5.039 4.640 -0.000 0.000 0.219 292 D C 0.836 177.132 176.300 -0.008 0.000 1.126 292 D CA 0.049 54.100 54.000 0.085 0.000 0.890 292 D CB 1.660 42.583 40.800 0.204 0.000 1.025 292 D HN 0.587 nan 8.370 nan 0.000 0.511 293 A N 4.400 127.121 122.820 -0.164 0.000 1.933 293 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 293 A C 1.939 179.517 177.584 -0.010 0.000 1.175 293 A CA 1.115 53.084 52.037 -0.113 0.000 0.628 293 A CB -0.108 18.713 19.000 -0.298 0.000 0.814 293 A HN 0.510 nan 8.150 nan 0.000 0.444 294 K N -0.435 119.946 120.400 -0.031 0.000 2.442 294 K HA 0.077 4.397 4.320 -0.000 0.000 0.198 294 K C 1.177 177.769 176.600 -0.014 0.000 1.042 294 K CA 0.676 56.955 56.287 -0.013 0.000 0.958 294 K CB -0.202 32.284 32.500 -0.024 0.000 0.766 294 K HN 0.509 nan 8.250 nan 0.000 0.474 295 L N 0.411 121.624 121.223 -0.016 0.000 2.567 295 L HA 0.038 4.378 4.340 -0.000 0.000 0.225 295 L C 0.494 177.442 176.870 0.129 0.000 1.119 295 L CA 0.058 54.876 54.840 -0.038 0.000 0.871 295 L CB -0.160 41.739 42.059 -0.268 0.000 1.036 295 L HN -0.048 nan 8.230 nan 0.000 0.459 296 T N 2.224 116.856 114.554 0.129 0.000 2.888 296 T HA 0.151 4.501 4.350 -0.000 0.000 0.301 296 T C 0.223 174.979 174.700 0.093 0.000 1.001 296 T CA 0.348 62.530 62.100 0.136 0.000 1.147 296 T CB 0.651 69.586 68.868 0.113 0.000 0.931 296 T HN 0.126 nan 8.240 nan 0.000 0.541 297 K N 1.192 121.643 120.400 0.085 0.000 2.385 297 K HA 0.765 5.085 4.320 -0.000 0.000 0.248 297 K C -1.036 175.570 176.600 0.011 0.000 0.955 297 K CA -1.015 55.301 56.287 0.048 0.000 0.816 297 K CB 2.567 35.104 32.500 0.062 0.000 1.250 297 K HN 0.602 nan 8.250 nan 0.000 0.434 298 A N 2.491 125.307 122.820 -0.007 0.000 2.408 298 A HA 0.551 4.871 4.320 -0.000 0.000 0.295 298 A C -1.200 176.369 177.584 -0.026 0.000 1.040 298 A CA -0.700 51.316 52.037 -0.034 0.000 0.707 298 A CB 0.748 19.710 19.000 -0.063 0.000 1.235 298 A HN 0.622 nan 8.150 nan 0.000 0.418 299 L N 3.804 125.009 121.223 -0.029 0.000 2.387 299 L HA 0.535 4.875 4.340 -0.000 0.000 0.259 299 L C 1.177 178.027 176.870 -0.033 0.000 1.050 299 L CA 0.405 55.231 54.840 -0.024 0.000 0.922 299 L CB 0.549 42.599 42.059 -0.015 0.000 1.280 299 L HN 1.353 nan 8.230 nan 0.000 0.449 300 G N 3.008 111.784 108.800 -0.039 0.000 2.574 300 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.301 300 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.301 300 G C 0.755 175.615 174.900 -0.066 0.000 1.166 300 G CA 0.547 45.620 45.100 -0.044 0.000 0.971 300 G HN 0.778 nan 8.290 nan 0.000 0.542 301 N N 1.099 119.765 118.700 -0.058 0.000 2.336 301 N HA 0.156 4.896 4.740 -0.000 0.000 0.189 301 N C 0.979 176.446 175.510 -0.070 0.000 1.113 301 N CA 0.821 53.828 53.050 -0.072 0.000 0.858 301 N CB 0.165 38.624 38.487 -0.047 0.000 0.970 301 N HN 0.679 nan 8.380 nan 0.000 0.471 302 M N 2.013 121.578 119.600 -0.058 0.000 2.088 302 M HA 0.276 4.756 4.480 -0.000 0.000 0.346 302 M C -0.831 175.435 176.300 -0.056 0.000 1.111 302 M CA -0.774 54.497 55.300 -0.048 0.000 1.017 302 M CB 1.324 33.906 32.600 -0.030 0.000 1.568 302 M HN -0.007 nan 8.290 nan 0.000 0.445 303 V N 2.158 122.034 119.914 -0.064 0.000 3.046 303 V HA 0.738 4.858 4.120 -0.000 0.000 0.316 303 V C -1.234 174.830 176.094 -0.050 0.000 1.104 303 V CA -0.889 61.373 62.300 -0.063 0.000 1.006 303 V CB 2.101 33.867 31.823 -0.095 0.000 1.058 303 V HN 0.913 nan 8.190 nan 0.000 0.440 304 K N 1.738 122.118 120.400 -0.034 0.000 2.578 304 K HA 0.768 5.088 4.320 -0.000 0.000 0.250 304 K C -2.015 174.564 176.600 -0.035 0.000 0.955 304 K CA -0.494 55.755 56.287 -0.063 0.000 0.825 304 K CB 2.177 34.672 32.500 -0.008 0.000 1.151 304 K HN 0.753 nan 8.250 nan 0.000 0.432 305 V N 4.929 124.768 119.914 -0.126 0.000 2.656 305 V HA 0.527 4.647 4.120 -0.000 0.000 0.307 305 V C -1.063 174.917 176.094 -0.190 0.000 1.051 305 V CA -0.785 61.494 62.300 -0.034 0.000 0.893 305 V CB 1.471 33.300 31.823 0.010 0.000 0.999 305 V HN 0.590 nan 8.190 nan 0.000 0.426 306 F N 2.736 122.663 119.950 -0.039 0.000 2.444 306 F HA 0.790 5.317 4.527 -0.000 0.000 0.342 306 F C 0.432 176.176 175.800 -0.093 0.000 1.121 306 F CA -0.491 57.443 58.000 -0.110 0.000 0.997 306 F CB 1.961 40.843 39.000 -0.196 0.000 1.130 306 F HN 0.543 nan 8.300 nan 0.000 0.454 307 A N 4.014 126.872 122.820 0.063 0.000 2.332 307 A HA 0.592 4.912 4.320 -0.000 0.000 0.300 307 A C -1.459 176.233 177.584 0.181 0.000 1.153 307 A CA -0.667 51.443 52.037 0.121 0.000 0.764 307 A CB 0.315 19.386 19.000 0.119 0.000 1.174 307 A HN 0.812 nan 8.150 nan 0.000 0.467 308 W N 1.218 122.645 121.300 0.212 0.000 2.161 308 W HA 0.537 5.197 4.660 -0.000 0.000 0.344 308 W C 0.102 176.829 176.519 0.347 0.000 1.262 308 W CA 0.766 58.233 57.345 0.203 0.000 1.270 308 W CB 0.544 30.056 29.460 0.086 0.000 1.126 308 W HN 0.678 nan 8.180 nan 0.000 0.598 309 Y N -0.850 119.643 120.300 0.321 0.000 2.474 309 Y HA 0.225 4.775 4.550 -0.000 0.000 0.326 309 Y C -1.091 174.914 175.900 0.175 0.000 1.160 309 Y CA -1.679 56.550 58.100 0.216 0.000 1.056 309 Y CB 0.751 39.305 38.460 0.156 0.000 1.330 309 Y HN 0.254 nan 8.280 nan 0.000 0.447 310 D N 3.738 124.278 120.400 0.233 0.000 2.374 310 D HA 0.026 4.666 4.640 -0.000 0.000 0.240 310 D C 0.807 177.245 176.300 0.230 0.000 1.229 310 D CA 0.034 54.135 54.000 0.168 0.000 0.895 310 D CB 0.585 41.541 40.800 0.261 0.000 1.046 310 D HN 0.814 nan 8.370 nan 0.000 0.498 311 N N 3.315 122.060 118.700 0.075 0.000 2.348 311 N HA -0.190 4.550 4.740 -0.000 0.000 0.185 311 N C 0.781 176.436 175.510 0.242 0.000 1.019 311 N CA 0.937 54.096 53.050 0.181 0.000 0.880 311 N CB 0.192 38.676 38.487 -0.006 0.000 0.965 311 N HN 0.553 nan 8.380 nan 0.000 0.437 312 E N 0.036 120.397 120.200 0.268 0.000 2.035 312 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 312 E C 1.681 178.478 176.600 0.328 0.000 0.966 312 E CA 0.117 56.711 56.400 0.323 0.000 0.823 312 E CB -0.271 29.678 29.700 0.416 0.000 0.791 312 E HN 0.325 nan 8.360 nan 0.000 0.459 313 W N 1.594 122.979 121.300 0.143 0.000 2.381 313 W HA -0.094 4.566 4.660 -0.000 0.000 0.301 313 W C 2.048 178.587 176.519 0.035 0.000 1.205 313 W CA 1.749 59.079 57.345 -0.025 0.000 1.285 313 W CB -0.211 29.171 29.460 -0.131 0.000 1.133 313 W HN 0.157 nan 8.180 nan 0.000 0.521 314 G N -0.587 108.373 108.800 0.267 0.000 2.421 314 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.216 314 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.216 314 G C 1.265 176.216 174.900 0.086 0.000 1.171 314 G CA 1.191 46.397 45.100 0.175 0.000 0.775 314 G HN 0.384 nan 8.290 nan 0.000 0.543 315 Y N 1.964 122.297 120.300 0.055 0.000 2.200 315 Y HA 0.068 4.618 4.550 -0.000 0.000 0.290 315 Y C 2.908 178.766 175.900 -0.069 0.000 1.137 315 Y CA 1.263 59.374 58.100 0.019 0.000 1.163 315 Y CB -0.289 38.219 38.460 0.080 0.000 0.988 315 Y HN 0.247 nan 8.280 nan 0.000 0.518 316 A N 0.345 123.126 122.820 -0.064 0.000 1.972 316 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 316 A C 2.128 179.478 177.584 -0.390 0.000 1.169 316 A CA 1.773 53.668 52.037 -0.237 0.000 0.635 316 A CB -0.761 18.066 19.000 -0.289 0.000 0.810 316 A HN 0.616 nan 8.150 nan 0.000 0.446 317 N N -0.576 117.862 118.700 -0.436 0.000 2.188 317 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 317 N C 1.774 177.100 175.510 -0.307 0.000 1.018 317 N CA 0.869 53.685 53.050 -0.390 0.000 0.858 317 N CB -0.204 38.076 38.487 -0.345 0.000 0.989 317 N HN 0.296 nan 8.380 nan 0.000 0.426 318 R N 0.844 121.153 120.500 -0.317 0.000 2.092 318 R HA 0.011 4.351 4.340 -0.000 0.000 0.231 318 R C 2.245 178.328 176.300 -0.362 0.000 1.119 318 R CA 0.421 56.326 56.100 -0.324 0.000 0.970 318 R CB -1.025 29.073 30.300 -0.337 0.000 0.864 318 R HN 0.110 nan 8.270 nan 0.000 0.440 319 V N 1.298 120.945 119.914 -0.446 0.000 2.343 319 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 319 V C 2.528 178.479 176.094 -0.239 0.000 1.051 319 V CA 1.878 63.972 62.300 -0.343 0.000 1.036 319 V CB -0.877 30.770 31.823 -0.294 0.000 0.654 319 V HN 0.298 nan 8.190 nan 0.000 0.451 320 A N -0.203 122.473 122.820 -0.239 0.000 1.933 320 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 320 A C 1.979 179.455 177.584 -0.180 0.000 1.175 320 A CA 2.010 53.931 52.037 -0.195 0.000 0.628 320 A CB -0.593 18.278 19.000 -0.215 0.000 0.814 320 A HN 0.536 nan 8.150 nan 0.000 0.444 321 D N -0.540 119.740 120.400 -0.201 0.000 2.117 321 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 321 D C 1.821 178.017 176.300 -0.172 0.000 0.987 321 D CA 1.225 55.116 54.000 -0.182 0.000 0.829 321 D CB -0.343 40.336 40.800 -0.201 0.000 0.961 321 D HN 0.358 nan 8.370 nan 0.000 0.460 322 L N 0.418 121.527 121.223 -0.191 0.000 2.109 322 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 322 L C 2.157 178.913 176.870 -0.190 0.000 1.086 322 L CA 1.105 55.828 54.840 -0.195 0.000 0.760 322 L CB -0.423 41.514 42.059 -0.203 0.000 0.910 322 L HN -0.144 nan 8.230 nan 0.000 0.437 323 V N 0.005 119.821 119.914 -0.165 0.000 2.282 323 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 323 V C 2.530 178.555 176.094 -0.114 0.000 1.057 323 V CA 2.245 64.464 62.300 -0.135 0.000 1.032 323 V CB -0.612 31.143 31.823 -0.114 0.000 0.645 323 V HN 0.521 nan 8.190 nan 0.000 0.447 324 E N -0.589 119.545 120.200 -0.109 0.000 2.208 324 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 324 E C 2.076 178.636 176.600 -0.066 0.000 0.988 324 E CA 0.964 57.316 56.400 -0.081 0.000 0.828 324 E CB -0.113 29.538 29.700 -0.082 0.000 0.763 324 E HN 0.460 nan 8.360 nan 0.000 0.478 325 L N 0.545 121.716 121.223 -0.087 0.000 2.056 325 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 325 L C 2.146 178.982 176.870 -0.057 0.000 1.078 325 L CA 1.267 56.072 54.840 -0.058 0.000 0.749 325 L CB -0.208 41.807 42.059 -0.072 0.000 0.901 325 L HN -0.096 nan 8.230 nan 0.000 0.433 326 V N -0.319 119.507 119.914 -0.146 0.000 2.307 326 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 326 V C 2.558 178.659 176.094 0.011 0.000 1.045 326 V CA 1.991 64.222 62.300 -0.114 0.000 1.024 326 V CB -0.518 31.191 31.823 -0.190 0.000 0.651 326 V HN 0.427 nan 8.190 nan 0.000 0.449 327 L N 0.030 121.241 121.223 -0.020 0.000 2.046 327 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 327 L C 3.099 179.980 176.870 0.019 0.000 1.077 327 L CA 2.115 56.954 54.840 -0.001 0.000 0.747 327 L CB -0.782 41.265 42.059 -0.020 0.000 0.896 327 L HN 0.406 nan 8.230 nan 0.000 0.432 328 R N 0.187 120.698 120.500 0.019 0.000 2.115 328 R HA -0.105 4.235 4.340 -0.000 0.000 0.230 328 R C 2.068 178.400 176.300 0.053 0.000 1.111 328 R CA 1.181 57.298 56.100 0.028 0.000 0.976 328 R CB -0.801 29.513 30.300 0.023 0.000 0.870 328 R HN 0.248 nan 8.270 nan 0.000 0.445 329 K N -0.915 119.541 120.400 0.093 0.000 2.365 329 K HA 0.146 4.466 4.320 -0.000 0.000 0.197 329 K C 0.831 177.488 176.600 0.095 0.000 1.042 329 K CA 0.871 57.231 56.287 0.122 0.000 0.987 329 K CB 0.271 32.920 32.500 0.249 0.000 0.779 329 K HN 0.689 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 45.138 45.100 0.063 0.000 0.502 330 G HN 0.000 nan 8.290 nan 0.000 0.925