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 2q62_1_B DATA FIRST_RESID 8 DATA SEQUENCE HDLPAANLQQ LRLPDSASLR PAFSTHRPRI LILYGSLRTV SYSRLLAEEA DATA SEQUENCE RRLLEFFGAE VKVFDPSGLP LPDAAPVSHP KVQELRELSI WSEGQVWVSP DATA SEQUENCE ERHGAMTGIM KAQIDWIPLS TGSIRPTQGK TLAVMQVSGG SQSFNAVNQM DATA SEQUENCE RILGRWMRMI TIPNQSSVAK AFQEFDANGR MKPSSYYDRV VDVMEELVKF DATA SEQUENCE TLLTRDCSAY LTDRYSERKE SA 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.319 175.328 -0.015 0.000 0.993 8 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 8 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 9 D N 2.951 123.394 120.400 0.071 0.000 2.377 9 D HA 0.175 4.817 4.640 0.004 0.000 0.245 9 D C 0.281 176.617 176.300 0.060 0.000 1.196 9 D CA -0.488 53.535 54.000 0.038 0.000 0.962 9 D CB 1.543 42.344 40.800 0.002 0.000 1.127 9 D HN 0.379 nan 8.370 nan 0.000 0.471 10 L N 0.364 121.603 121.223 0.027 0.000 2.551 10 L HA 0.178 4.521 4.340 0.004 0.000 0.248 10 L C -1.693 175.185 176.870 0.014 0.000 1.509 10 L CA -1.239 53.608 54.840 0.012 0.000 0.842 10 L CB 1.590 43.643 42.059 -0.010 0.000 1.087 10 L HN 0.260 nan 8.230 nan 0.000 0.512 11 P HA -0.100 nan 4.420 nan 0.000 0.223 11 P C 1.154 178.469 177.300 0.024 0.000 1.151 11 P CA 0.780 63.892 63.100 0.021 0.000 0.787 11 P CB 0.525 32.238 31.700 0.022 0.000 0.788 12 A N -0.652 122.181 122.820 0.022 0.000 2.238 12 A HA 0.481 4.804 4.320 0.004 0.000 0.210 12 A C 1.329 178.943 177.584 0.050 0.000 1.179 12 A CA 0.205 52.260 52.037 0.030 0.000 0.827 12 A CB -0.476 18.537 19.000 0.022 0.000 0.856 12 A HN 0.285 nan 8.150 nan 0.000 0.488 13 A N 0.407 123.250 122.820 0.039 0.000 2.293 13 A HA 0.498 4.820 4.320 0.004 0.000 0.302 13 A C 0.049 177.715 177.584 0.136 0.000 1.119 13 A CA -0.601 51.478 52.037 0.070 0.000 0.823 13 A CB 0.139 19.116 19.000 -0.039 0.000 1.097 13 A HN 0.234 nan 8.150 nan 0.000 0.491 14 N N 2.342 121.209 118.700 0.277 0.000 2.439 14 N HA 0.141 4.883 4.740 0.004 0.000 0.243 14 N C 0.527 176.155 175.510 0.197 0.000 1.088 14 N CA -0.121 53.046 53.050 0.194 0.000 0.940 14 N CB 0.299 38.862 38.487 0.125 0.000 1.180 14 N HN 0.614 nan 8.380 nan 0.000 0.505 15 L N 2.188 123.475 121.223 0.106 0.000 2.376 15 L HA -0.099 4.244 4.340 0.004 0.000 0.219 15 L C 1.628 178.544 176.870 0.076 0.000 1.133 15 L CA 0.649 55.537 54.840 0.080 0.000 0.816 15 L CB -0.011 42.075 42.059 0.044 0.000 0.933 15 L HN 0.478 nan 8.230 nan 0.000 0.449 16 Q N -0.382 119.459 119.800 0.069 0.000 2.230 16 Q HA -0.140 4.202 4.340 0.004 0.000 0.202 16 Q C 2.003 178.041 176.000 0.064 0.000 0.963 16 Q CA 1.113 56.947 55.803 0.051 0.000 0.866 16 Q CB 0.091 28.846 28.738 0.029 0.000 0.931 16 Q HN 0.360 nan 8.270 nan 0.000 0.452 17 Q N -0.877 118.983 119.800 0.100 0.000 2.384 17 Q HA 0.169 4.511 4.340 0.004 0.000 0.207 17 Q C -0.026 176.125 176.000 0.251 0.000 0.904 17 Q CA 0.015 55.881 55.803 0.105 0.000 0.933 17 Q CB 0.549 29.253 28.738 -0.057 0.000 1.077 17 Q HN 0.322 nan 8.270 nan 0.000 0.522 18 L N 4.144 125.526 121.223 0.266 0.000 2.385 18 L HA 0.113 4.456 4.340 0.004 0.000 0.281 18 L C 0.083 177.013 176.870 0.099 0.000 1.106 18 L CA 0.076 55.020 54.840 0.174 0.000 0.856 18 L CB 0.187 42.273 42.059 0.046 0.000 1.186 18 L HN 0.026 nan 8.230 nan 0.000 0.453 19 R N 4.882 125.438 120.500 0.093 0.000 2.778 19 R HA 0.549 4.892 4.340 0.004 0.000 0.277 19 R C -0.882 175.451 176.300 0.055 0.000 0.977 19 R CA -1.026 55.117 56.100 0.071 0.000 0.950 19 R CB 1.374 31.726 30.300 0.086 0.000 1.165 19 R HN 0.430 nan 8.270 nan 0.000 0.474 20 L N 2.559 123.812 121.223 0.050 0.000 2.439 20 L HA 0.230 4.572 4.340 0.004 0.000 0.269 20 L C -1.465 175.453 176.870 0.080 0.000 1.179 20 L CA -1.831 53.036 54.840 0.045 0.000 0.828 20 L CB 0.099 42.176 42.059 0.031 0.000 1.106 20 L HN 0.397 nan 8.230 nan 0.000 0.467 21 P HA 0.008 nan 4.420 nan 0.000 0.267 21 P C -1.183 176.185 177.300 0.114 0.000 1.200 21 P CA -0.079 63.109 63.100 0.146 0.000 0.772 21 P CB 0.644 32.402 31.700 0.097 0.000 0.855 22 D N 0.613 121.093 120.400 0.134 0.000 2.462 22 D HA 0.199 4.841 4.640 0.004 0.000 0.245 22 D C 0.992 177.213 176.300 -0.131 0.000 1.122 22 D CA -0.479 53.492 54.000 -0.049 0.000 0.864 22 D CB 0.966 41.679 40.800 -0.145 0.000 1.098 22 D HN 0.014 nan 8.370 nan 0.000 0.541 23 S N 2.313 117.967 115.700 -0.076 0.000 2.374 23 S HA -0.209 4.264 4.470 0.004 0.000 0.227 23 S C 2.024 176.541 174.600 -0.138 0.000 1.037 23 S CA 1.423 59.574 58.200 -0.081 0.000 1.024 23 S CB -0.191 62.976 63.200 -0.055 0.000 0.861 23 S HN 0.698 nan 8.310 nan 0.000 0.456 24 A N 1.002 123.730 122.820 -0.154 0.000 1.917 24 A HA -0.144 4.178 4.320 0.004 0.000 0.219 24 A C 2.286 179.728 177.584 -0.237 0.000 1.182 24 A CA 2.188 54.123 52.037 -0.169 0.000 0.633 24 A CB -0.940 17.973 19.000 -0.146 0.000 0.819 24 A HN 0.494 nan 8.150 nan 0.000 0.448 25 S N -0.488 114.983 115.700 -0.382 0.000 2.447 25 S HA 0.028 4.501 4.470 0.004 0.000 0.233 25 S C 1.504 175.872 174.600 -0.387 0.000 1.006 25 S CA 1.060 58.919 58.200 -0.569 0.000 0.957 25 S CB -0.293 62.131 63.200 -1.293 0.000 0.773 25 S HN 0.509 nan 8.310 nan 0.000 0.507 26 L N 0.131 121.214 121.223 -0.233 0.000 2.509 26 L HA 0.191 4.534 4.340 0.004 0.000 0.222 26 L C 1.070 177.878 176.870 -0.104 0.000 1.123 26 L CA 0.598 55.404 54.840 -0.056 0.000 0.856 26 L CB 0.017 42.082 42.059 0.010 0.000 0.985 26 L HN 0.008 nan 8.230 nan 0.000 0.456 27 R N 0.512 120.913 120.500 -0.165 0.000 2.681 27 R HA 0.275 4.617 4.340 0.004 0.000 0.277 27 R C -2.363 173.790 176.300 -0.244 0.000 1.563 27 R CA -1.372 54.589 56.100 -0.231 0.000 1.673 27 R CB 0.824 30.997 30.300 -0.212 0.000 1.258 27 R HN -0.006 nan 8.270 nan 0.000 0.650 28 P HA 0.183 nan 4.420 nan 0.000 0.276 28 P C -0.357 176.788 177.300 -0.258 0.000 1.261 28 P CA -0.562 62.426 63.100 -0.186 0.000 0.800 28 P CB 0.652 32.282 31.700 -0.117 0.000 1.066 29 A N 0.869 123.584 122.820 -0.174 0.000 2.565 29 A HA 0.094 4.417 4.320 0.004 0.000 0.237 29 A C -0.061 177.457 177.584 -0.109 0.000 1.053 29 A CA 0.053 51.999 52.037 -0.151 0.000 0.755 29 A CB -1.090 17.878 19.000 -0.053 0.000 0.980 29 A HN 0.327 nan 8.150 nan 0.000 0.506 30 F N 2.164 122.102 119.950 -0.020 0.000 2.578 30 F HA 0.112 4.642 4.527 0.004 0.000 0.376 30 F C 1.509 177.301 175.800 -0.014 0.000 1.085 30 F CA 0.594 58.579 58.000 -0.026 0.000 1.260 30 F CB 0.307 39.284 39.000 -0.039 0.000 1.095 30 F HN 0.566 nan 8.300 nan 0.000 0.573 31 S N 1.140 116.968 115.700 0.214 0.000 2.560 31 S HA 0.068 4.541 4.470 0.004 0.000 0.276 31 S C 1.152 175.787 174.600 0.059 0.000 1.350 31 S CA 0.428 58.712 58.200 0.139 0.000 1.024 31 S CB 0.465 63.723 63.200 0.096 0.000 0.864 31 S HN 0.819 nan 8.310 nan 0.000 0.536 32 T N -1.172 113.434 114.554 0.087 0.000 3.040 32 T HA 0.210 4.563 4.350 0.004 0.000 0.266 32 T C 0.185 174.903 174.700 0.031 0.000 1.005 32 T CA -0.246 61.877 62.100 0.039 0.000 0.906 32 T CB -0.356 68.553 68.868 0.068 0.000 1.082 32 T HN 0.797 nan 8.240 nan 0.000 0.531 33 H N 0.547 119.627 119.070 0.016 0.000 2.482 33 H HA 0.658 5.217 4.556 0.004 0.000 0.344 33 H C 0.017 175.347 175.328 0.004 0.000 1.151 33 H CA -1.162 54.895 56.048 0.015 0.000 1.300 33 H CB 0.670 30.443 29.762 0.017 0.000 1.494 33 H HN -0.033 nan 8.280 nan 0.000 0.542 34 R N 2.427 122.947 120.500 0.034 0.000 2.570 34 R HA 0.090 4.433 4.340 0.004 0.000 0.277 34 R C -2.295 173.966 176.300 -0.066 0.000 1.039 34 R CA -1.522 54.567 56.100 -0.019 0.000 1.065 34 R CB -0.127 30.211 30.300 0.063 0.000 0.964 34 R HN 0.592 nan 8.270 nan 0.000 0.428 35 P HA -0.004 nan 4.420 nan 0.000 0.264 35 P C -0.763 176.499 177.300 -0.064 0.000 1.193 35 P CA 0.256 63.290 63.100 -0.109 0.000 0.763 35 P CB 0.496 32.153 31.700 -0.073 0.000 0.810 36 R N 3.600 123.991 120.500 -0.183 0.000 2.196 36 R HA 0.400 4.743 4.340 0.004 0.000 0.340 36 R C -0.112 175.992 176.300 -0.325 0.000 1.043 36 R CA -0.163 55.674 56.100 -0.438 0.000 0.883 36 R CB 0.281 29.863 30.300 -1.197 0.000 1.078 36 R HN 0.408 nan 8.270 nan 0.000 0.462 37 I N 4.168 124.750 120.570 0.019 0.000 2.389 37 I HA 0.284 4.457 4.170 0.004 0.000 0.288 37 I C -0.311 176.045 176.117 0.397 0.000 0.999 37 I CA -0.697 60.697 61.300 0.157 0.000 1.129 37 I CB 1.499 39.590 38.000 0.151 0.000 1.288 37 I HN 0.508 nan 8.210 nan 0.000 0.444 38 L N 7.325 128.778 121.223 0.384 0.000 2.289 38 L HA 0.571 4.913 4.340 0.004 0.000 0.285 38 L C -0.720 176.352 176.870 0.336 0.000 1.049 38 L CA -0.539 54.560 54.840 0.432 0.000 0.804 38 L CB 1.388 43.700 42.059 0.420 0.000 1.195 38 L HN 0.462 nan 8.230 nan 0.000 0.428 39 I N 5.915 126.680 120.570 0.326 0.000 2.378 39 I HA 0.373 4.546 4.170 0.004 0.000 0.291 39 I C -0.583 175.755 176.117 0.367 0.000 0.992 39 I CA -0.536 60.963 61.300 0.332 0.000 1.154 39 I CB 1.830 40.003 38.000 0.290 0.000 1.315 39 I HN 0.445 nan 8.210 nan 0.000 0.448 40 L N 6.995 128.448 121.223 0.384 0.000 2.346 40 L HA 0.584 4.926 4.340 0.004 0.000 0.274 40 L C -1.021 176.020 176.870 0.284 0.000 1.007 40 L CA -0.954 54.045 54.840 0.266 0.000 0.818 40 L CB 1.727 43.876 42.059 0.149 0.000 1.284 40 L HN 0.522 nan 8.230 nan 0.000 0.424 41 Y N -0.921 119.461 120.300 0.138 0.000 2.609 41 Y HA 0.752 5.305 4.550 0.005 0.000 0.342 41 Y C 0.370 176.300 175.900 0.051 0.000 1.058 41 Y CA -1.243 56.914 58.100 0.094 0.000 1.055 41 Y CB 1.794 40.295 38.460 0.068 0.000 1.292 41 Y HN 0.450 nan 8.280 nan 0.000 0.476 42 G N 0.294 109.201 108.800 0.178 0.000 3.805 42 G HA2 0.388 4.351 3.960 0.004 0.000 0.290 42 G HA3 0.388 4.351 3.960 0.004 0.000 0.290 42 G C -0.702 174.238 174.900 0.067 0.000 1.077 42 G CA 0.178 45.315 45.100 0.062 0.000 0.852 42 G HN 0.667 nan 8.290 nan 0.000 0.531 43 S N -0.622 115.155 115.700 0.128 0.000 2.541 43 S HA 0.494 4.966 4.470 0.004 0.000 0.271 43 S C 0.053 174.711 174.600 0.097 0.000 1.133 43 S CA -0.639 57.613 58.200 0.087 0.000 0.876 43 S CB 1.322 64.567 63.200 0.075 0.000 1.105 43 S HN 0.028 nan 8.310 nan 0.000 0.470 44 L N 2.838 124.078 121.223 0.028 0.000 2.769 44 L HA 0.371 4.713 4.340 0.004 0.000 0.240 44 L C 0.873 177.737 176.870 -0.011 0.000 1.163 44 L CA -0.196 54.652 54.840 0.015 0.000 0.962 44 L CB 0.083 42.133 42.059 -0.016 0.000 1.258 44 L HN 0.492 nan 8.230 nan 0.000 0.513 45 R N -0.244 120.239 120.500 -0.029 0.000 2.679 45 R HA 0.050 4.392 4.340 0.004 0.000 0.268 45 R C 1.257 177.503 176.300 -0.090 0.000 1.044 45 R CA 0.031 56.092 56.100 -0.065 0.000 1.105 45 R CB 0.729 30.976 30.300 -0.089 0.000 0.989 45 R HN 0.014 nan 8.270 nan 0.000 0.447 46 T N 0.822 115.322 114.554 -0.091 0.000 2.652 46 T HA -0.093 4.260 4.350 0.004 0.000 0.267 46 T C 0.896 175.504 174.700 -0.154 0.000 1.039 46 T CA 0.911 62.951 62.100 -0.100 0.000 1.153 46 T CB 0.146 68.967 68.868 -0.078 0.000 0.863 46 T HN 0.237 nan 8.240 nan 0.000 0.428 47 V N 2.367 122.164 119.914 -0.195 0.000 2.353 47 V HA 0.481 4.603 4.120 0.004 0.000 0.264 47 V C -0.039 175.770 176.094 -0.474 0.000 1.049 47 V CA -0.515 61.591 62.300 -0.323 0.000 0.896 47 V CB 0.865 32.512 31.823 -0.293 0.000 1.025 47 V HN 0.335 nan 8.190 nan 0.000 0.475 48 S N 4.325 119.722 115.700 -0.506 0.000 2.552 48 S HA 0.495 4.968 4.470 0.004 0.000 0.314 48 S C 0.349 174.593 174.600 -0.594 0.000 1.099 48 S CA -0.552 57.377 58.200 -0.453 0.000 1.070 48 S CB 0.843 63.906 63.200 -0.229 0.000 0.998 48 S HN 0.523 nan 8.310 nan 0.000 0.474 49 Y N 3.055 123.204 120.300 -0.252 0.000 2.373 49 Y HA -0.067 4.485 4.550 0.004 0.000 0.293 49 Y C 2.876 178.573 175.900 -0.339 0.000 1.129 49 Y CA 1.232 59.061 58.100 -0.452 0.000 1.226 49 Y CB -0.611 37.665 38.460 -0.306 0.000 1.000 49 Y HN 0.817 nan 8.280 nan 0.000 0.549 50 S N 0.300 115.969 115.700 -0.051 0.000 2.368 50 S HA -0.231 4.241 4.470 0.004 0.000 0.224 50 S C 2.111 176.637 174.600 -0.123 0.000 1.029 50 S CA 1.157 59.363 58.200 0.009 0.000 0.988 50 S CB -0.491 62.781 63.200 0.119 0.000 0.838 50 S HN 0.455 nan 8.310 nan 0.000 0.462 51 R N 0.989 121.285 120.500 -0.340 0.000 2.081 51 R HA 0.087 4.429 4.340 0.004 0.000 0.235 51 R C 2.358 178.404 176.300 -0.423 0.000 1.131 51 R CA 1.384 57.056 56.100 -0.713 0.000 0.960 51 R CB -0.462 29.325 30.300 -0.856 0.000 0.856 51 R HN 0.468 nan 8.270 nan 0.000 0.436 52 L N 0.622 121.617 121.223 -0.381 0.000 2.131 52 L HA -0.183 4.159 4.340 0.004 0.000 0.210 52 L C 2.399 179.242 176.870 -0.045 0.000 1.092 52 L CA 0.489 55.150 54.840 -0.298 0.000 0.759 52 L CB -0.395 41.306 42.059 -0.597 0.000 0.903 52 L HN 0.270 nan 8.230 nan 0.000 0.435 53 L N 0.243 121.451 121.223 -0.024 0.000 2.072 53 L HA -0.071 4.272 4.340 0.004 0.000 0.205 53 L C 2.693 179.649 176.870 0.142 0.000 1.079 53 L CA 1.891 56.873 54.840 0.237 0.000 0.752 53 L CB -0.798 41.413 42.059 0.253 0.000 0.906 53 L HN 0.124 nan 8.230 nan 0.000 0.436 54 A N -0.581 122.271 122.820 0.052 0.000 1.903 54 A HA -0.252 4.070 4.320 0.004 0.000 0.219 54 A C 2.156 179.778 177.584 0.063 0.000 1.191 54 A CA 2.043 54.120 52.037 0.066 0.000 0.638 54 A CB -0.686 18.313 19.000 -0.002 0.000 0.823 54 A HN 0.553 nan 8.150 nan 0.000 0.451 55 E N -0.257 119.950 120.200 0.012 0.000 2.150 55 E HA -0.148 4.205 4.350 0.004 0.000 0.193 55 E C 1.967 178.622 176.600 0.092 0.000 0.985 55 E CA 1.038 57.461 56.400 0.037 0.000 0.814 55 E CB -0.291 29.406 29.700 -0.005 0.000 0.752 55 E HN 0.650 nan 8.360 nan 0.000 0.466 56 E N 0.614 120.901 120.200 0.145 0.000 2.106 56 E HA -0.087 4.265 4.350 0.004 0.000 0.192 56 E C 2.014 178.686 176.600 0.120 0.000 0.984 56 E CA 0.843 57.350 56.400 0.179 0.000 0.806 56 E CB -0.168 29.706 29.700 0.291 0.000 0.750 56 E HN 0.182 nan 8.360 nan 0.000 0.458 57 A N 1.942 124.829 122.820 0.112 0.000 1.858 57 A HA -0.221 4.102 4.320 0.004 0.000 0.216 57 A C 2.249 179.889 177.584 0.094 0.000 1.190 57 A CA 1.780 53.874 52.037 0.095 0.000 0.617 57 A CB -0.595 18.477 19.000 0.119 0.000 0.827 57 A HN 0.152 nan 8.150 nan 0.000 0.443 58 R N -0.336 120.226 120.500 0.104 0.000 2.096 58 R HA -0.198 4.145 4.340 0.004 0.000 0.240 58 R C 2.390 178.737 176.300 0.079 0.000 1.139 58 R CA 1.926 58.088 56.100 0.104 0.000 0.952 58 R CB -0.323 30.037 30.300 0.099 0.000 0.854 58 R HN 0.551 nan 8.270 nan 0.000 0.436 59 R N -0.071 120.467 120.500 0.064 0.000 2.073 59 R HA -0.115 4.227 4.340 0.004 0.000 0.234 59 R C 2.335 178.631 176.300 -0.007 0.000 1.134 59 R CA 1.200 57.327 56.100 0.045 0.000 0.952 59 R CB -0.319 30.011 30.300 0.050 0.000 0.850 59 R HN 0.201 nan 8.270 nan 0.000 0.433 60 L N 0.777 121.960 121.223 -0.068 0.000 2.017 60 L HA -0.135 4.208 4.340 0.004 0.000 0.208 60 L C 2.297 178.978 176.870 -0.315 0.000 1.073 60 L CA 1.576 56.242 54.840 -0.290 0.000 0.745 60 L CB -1.014 40.903 42.059 -0.236 0.000 0.894 60 L HN 0.219 nan 8.230 nan 0.000 0.432 61 L N -0.796 120.425 121.223 -0.002 0.000 2.046 61 L HA -0.226 4.116 4.340 0.004 0.000 0.208 61 L C 2.466 179.418 176.870 0.137 0.000 1.077 61 L CA 1.102 56.036 54.840 0.156 0.000 0.747 61 L CB -0.401 41.760 42.059 0.170 0.000 0.896 61 L HN 0.319 nan 8.230 nan 0.000 0.432 62 E N -0.443 119.812 120.200 0.092 0.000 2.077 62 E HA -0.266 4.086 4.350 0.004 0.000 0.193 62 E C 2.028 178.676 176.600 0.080 0.000 0.989 62 E CA 1.421 57.876 56.400 0.092 0.000 0.800 62 E CB -0.182 29.570 29.700 0.086 0.000 0.746 62 E HN 0.372 nan 8.360 nan 0.000 0.452 63 F N 0.443 120.325 119.950 -0.114 0.000 2.126 63 F HA -0.168 4.362 4.527 0.004 0.000 0.299 63 F C 1.575 177.368 175.800 -0.011 0.000 1.096 63 F CA 1.388 59.306 58.000 -0.136 0.000 1.255 63 F CB -0.115 38.704 39.000 -0.303 0.000 0.997 63 F HN -0.049 nan 8.300 nan 0.000 0.479 64 F N 0.058 120.125 119.950 0.194 0.000 2.771 64 F HA 0.148 4.678 4.527 0.004 0.000 0.299 64 F C 1.846 177.638 175.800 -0.014 0.000 1.177 64 F CA 0.289 58.340 58.000 0.085 0.000 1.450 64 F CB -0.365 38.708 39.000 0.121 0.000 1.114 64 F HN 0.203 nan 8.300 nan 0.000 0.587 65 G N 0.601 109.475 108.800 0.123 0.000 2.141 65 G HA2 -0.169 3.794 3.960 0.004 0.000 0.231 65 G HA3 -0.169 3.794 3.960 0.004 0.000 0.231 65 G C 0.109 175.046 174.900 0.063 0.000 0.984 65 G CA -0.205 44.925 45.100 0.049 0.000 0.660 65 G HN 0.562 nan 8.290 nan 0.000 0.525 66 A N -0.203 122.681 122.820 0.106 0.000 2.322 66 A HA 0.705 5.028 4.320 0.004 0.000 0.269 66 A C 0.373 178.037 177.584 0.132 0.000 1.094 66 A CA 0.279 52.380 52.037 0.106 0.000 0.807 66 A CB 0.639 19.719 19.000 0.133 0.000 1.047 66 A HN 0.590 nan 8.150 nan 0.000 0.487 67 E N 1.230 121.528 120.200 0.165 0.000 2.167 67 E HA 0.481 4.834 4.350 0.004 0.000 0.284 67 E C -1.355 175.465 176.600 0.365 0.000 1.016 67 E CA -0.325 56.228 56.400 0.256 0.000 0.817 67 E CB 0.778 30.677 29.700 0.332 0.000 1.080 67 E HN 0.365 nan 8.360 nan 0.000 0.397 68 V N 5.235 125.334 119.914 0.307 0.000 2.495 68 V HA 0.390 4.513 4.120 0.004 0.000 0.298 68 V C -0.352 175.889 176.094 0.246 0.000 1.031 68 V CA -0.773 61.713 62.300 0.311 0.000 0.871 68 V CB 1.753 33.700 31.823 0.206 0.000 0.988 68 V HN 0.642 nan 8.190 nan 0.000 0.432 69 K N 3.159 123.712 120.400 0.255 0.000 2.324 69 K HA 0.780 5.102 4.320 0.004 0.000 0.253 69 K C -1.498 175.202 176.600 0.166 0.000 0.932 69 K CA -0.754 55.571 56.287 0.064 0.000 0.799 69 K CB 2.697 35.027 32.500 -0.283 0.000 1.154 69 K HN 0.421 nan 8.250 nan 0.000 0.425 70 V N 3.470 123.475 119.914 0.151 0.000 2.448 70 V HA 0.323 4.445 4.120 0.004 0.000 0.295 70 V C -0.792 175.450 176.094 0.245 0.000 1.025 70 V CA -0.872 61.566 62.300 0.229 0.000 0.859 70 V CB 0.908 32.861 31.823 0.218 0.000 0.988 70 V HN 0.613 nan 8.190 nan 0.000 0.431 71 F N 4.186 124.196 119.950 0.099 0.000 2.410 71 F HA 0.496 5.026 4.527 0.005 0.000 0.348 71 F C 0.211 175.994 175.800 -0.029 0.000 1.106 71 F CA -0.642 57.367 58.000 0.015 0.000 1.163 71 F CB 1.026 40.014 39.000 -0.020 0.000 1.129 71 F HN 0.567 nan 8.300 nan 0.000 0.516 72 D N 8.454 128.435 120.400 -0.698 0.000 2.347 72 D HA 0.270 4.912 4.640 0.004 0.000 0.235 72 D C -1.949 173.690 176.300 -1.101 0.000 1.149 72 D CA -2.562 51.074 54.000 -0.607 0.000 0.850 72 D CB 1.598 42.224 40.800 -0.290 0.000 1.061 72 D HN 0.290 nan 8.370 nan 0.000 0.487 73 P HA -0.015 nan 4.420 nan 0.000 0.241 73 P C 0.192 177.312 177.300 -0.299 0.000 1.191 73 P CA -0.021 62.749 63.100 -0.551 0.000 0.771 73 P CB -0.130 31.382 31.700 -0.313 0.000 0.929 74 S N 0.410 115.951 115.700 -0.265 0.000 2.596 74 S HA 0.265 4.737 4.470 0.004 0.000 0.298 74 S C 1.415 175.949 174.600 -0.110 0.000 1.255 74 S CA 0.636 58.751 58.200 -0.143 0.000 1.083 74 S CB -0.998 62.139 63.200 -0.105 0.000 0.837 74 S HN 0.419 nan 8.310 nan 0.000 0.499 75 G N 1.980 110.745 108.800 -0.058 0.000 2.179 75 G HA2 -0.254 3.709 3.960 0.004 0.000 0.260 75 G HA3 -0.254 3.709 3.960 0.004 0.000 0.260 75 G C -0.046 174.844 174.900 -0.017 0.000 0.977 75 G CA 0.109 45.203 45.100 -0.010 0.000 0.641 75 G HN 1.199 nan 8.290 nan 0.000 0.533 76 L N 2.697 123.893 121.223 -0.046 0.000 2.462 76 L HA 0.537 4.880 4.340 0.004 0.000 0.272 76 L C -1.232 175.587 176.870 -0.085 0.000 1.166 76 L CA -1.347 53.452 54.840 -0.068 0.000 0.880 76 L CB 0.187 42.270 42.059 0.040 0.000 1.142 76 L HN 0.037 nan 8.230 nan 0.000 0.473 77 P HA 0.163 nan 4.420 nan 0.000 0.272 77 P C -0.635 176.822 177.300 0.262 0.000 1.240 77 P CA -0.479 62.594 63.100 -0.045 0.000 0.791 77 P CB 0.444 32.050 31.700 -0.157 0.000 0.978 78 L N 2.358 123.684 121.223 0.172 0.000 2.483 78 L HA 0.131 4.474 4.340 0.004 0.000 0.276 78 L C -1.886 175.054 176.870 0.115 0.000 1.213 78 L CA -1.538 53.379 54.840 0.128 0.000 0.843 78 L CB -0.602 41.471 42.059 0.022 0.000 1.107 78 L HN 0.262 nan 8.230 nan 0.000 0.487 79 P HA -0.056 nan 4.420 nan 0.000 0.264 79 P C -0.520 176.444 177.300 -0.560 0.000 1.183 79 P CA 0.230 62.714 63.100 -1.026 0.000 0.763 79 P CB 0.245 31.429 31.700 -0.859 0.000 0.807 80 D N 0.915 120.927 120.400 -0.646 0.000 2.882 80 D HA -0.239 4.403 4.640 0.004 0.000 0.229 80 D C 0.513 176.792 176.300 -0.035 0.000 1.167 80 D CA 1.373 55.242 54.000 -0.218 0.000 0.759 80 D CB -1.465 39.216 40.800 -0.199 0.000 1.088 80 D HN 0.513 nan 8.370 nan 0.000 0.425 81 A N -0.810 122.052 122.820 0.071 0.000 2.390 81 A HA 0.627 4.949 4.320 0.004 0.000 0.232 81 A C 0.848 178.511 177.584 0.132 0.000 1.233 81 A CA 1.064 53.152 52.037 0.085 0.000 0.907 81 A CB 0.807 19.849 19.000 0.071 0.000 0.967 81 A HN 0.657 nan 8.150 nan 0.000 0.512 82 A N -0.010 122.945 122.820 0.226 0.000 2.601 82 A HA 0.677 5.000 4.320 0.004 0.000 0.291 82 A C -3.156 174.588 177.584 0.266 0.000 1.075 82 A CA -1.111 51.048 52.037 0.203 0.000 0.671 82 A CB 0.355 19.422 19.000 0.112 0.000 1.277 82 A HN 0.045 nan 8.150 nan 0.000 0.417 83 P HA 0.303 nan 4.420 nan 0.000 0.274 83 P C 1.188 178.586 177.300 0.164 0.000 1.237 83 P CA 0.121 63.325 63.100 0.174 0.000 0.793 83 P CB 0.546 32.309 31.700 0.106 0.000 0.977 84 V N -0.988 119.035 119.914 0.182 0.000 2.867 84 V HA -0.156 3.966 4.120 0.004 0.000 0.260 84 V C 1.785 177.870 176.094 -0.016 0.000 1.099 84 V CA 1.898 64.263 62.300 0.109 0.000 1.122 84 V CB -2.077 29.855 31.823 0.181 0.000 0.708 84 V HN 0.662 nan 8.190 nan 0.000 0.490 85 S N -0.927 114.782 115.700 0.016 0.000 2.631 85 S HA 0.055 4.527 4.470 0.004 0.000 0.217 85 S C 0.740 175.321 174.600 -0.031 0.000 0.958 85 S CA -0.158 58.036 58.200 -0.010 0.000 0.920 85 S CB -1.139 62.062 63.200 0.002 0.000 0.776 85 S HN 0.821 nan 8.310 nan 0.000 0.517 86 H N 2.738 121.725 119.070 -0.139 0.000 2.928 86 H HA 0.199 4.757 4.556 0.004 0.000 0.338 86 H C -1.720 173.512 175.328 -0.161 0.000 1.047 86 H CA -0.976 54.981 56.048 -0.150 0.000 1.435 86 H CB 0.731 30.370 29.762 -0.204 0.000 1.428 86 H HN -0.022 nan 8.280 nan 0.000 0.590 87 P HA -0.246 nan 4.420 nan 0.000 0.216 87 P C 1.089 178.387 177.300 -0.003 0.000 1.154 87 P CA 1.550 64.556 63.100 -0.157 0.000 0.865 87 P CB 0.274 31.839 31.700 -0.226 0.000 0.789 88 K N -0.700 119.802 120.400 0.170 0.000 2.148 88 K HA -0.020 4.303 4.320 0.004 0.000 0.204 88 K C 2.028 178.645 176.600 0.028 0.000 1.050 88 K CA 0.865 57.273 56.287 0.202 0.000 0.942 88 K CB -1.258 31.372 32.500 0.216 0.000 0.724 88 K HN 0.115 nan 8.250 nan 0.000 0.446 89 V N 1.722 121.534 119.914 -0.170 0.000 2.270 89 V HA -0.214 3.908 4.120 0.004 0.000 0.245 89 V C 2.491 178.445 176.094 -0.234 0.000 1.043 89 V CA 1.533 63.563 62.300 -0.450 0.000 1.014 89 V CB -0.398 30.932 31.823 -0.822 0.000 0.645 89 V HN 0.251 nan 8.190 nan 0.000 0.447 90 Q N -0.017 119.702 119.800 -0.136 0.000 2.061 90 Q HA -0.242 4.100 4.340 0.004 0.000 0.204 90 Q C 2.277 178.231 176.000 -0.075 0.000 0.984 90 Q CA 1.977 57.730 55.803 -0.083 0.000 0.846 90 Q CB -0.450 28.254 28.738 -0.057 0.000 0.902 90 Q HN 0.784 nan 8.270 nan 0.000 0.421 91 E N 0.088 120.258 120.200 -0.050 0.000 2.058 91 E HA -0.206 4.146 4.350 0.004 0.000 0.194 91 E C 2.011 178.512 176.600 -0.166 0.000 0.997 91 E CA 0.991 57.378 56.400 -0.022 0.000 0.801 91 E CB -0.055 29.722 29.700 0.129 0.000 0.746 91 E HN 0.182 nan 8.360 nan 0.000 0.450 92 L N 1.397 122.388 121.223 -0.387 0.000 2.017 92 L HA -0.149 4.194 4.340 0.004 0.000 0.208 92 L C 2.374 179.051 176.870 -0.321 0.000 1.073 92 L CA 1.748 56.141 54.840 -0.745 0.000 0.745 92 L CB -0.450 41.049 42.059 -0.932 0.000 0.894 92 L HN 0.012 nan 8.230 nan 0.000 0.432 93 R N -0.536 119.854 120.500 -0.183 0.000 2.091 93 R HA -0.149 4.194 4.340 0.004 0.000 0.238 93 R C 2.138 178.429 176.300 -0.016 0.000 1.136 93 R CA 1.497 57.559 56.100 -0.062 0.000 0.959 93 R CB -0.410 29.875 30.300 -0.024 0.000 0.856 93 R HN 0.439 nan 8.270 nan 0.000 0.437 94 E N 0.884 121.069 120.200 -0.024 0.000 2.058 94 E HA -0.192 4.161 4.350 0.004 0.000 0.194 94 E C 2.165 178.814 176.600 0.082 0.000 0.997 94 E CA 1.105 57.520 56.400 0.026 0.000 0.801 94 E CB -0.243 29.457 29.700 -0.000 0.000 0.746 94 E HN 0.359 nan 8.360 nan 0.000 0.450 95 L N 0.624 121.862 121.223 0.024 0.000 2.046 95 L HA -0.178 4.165 4.340 0.004 0.000 0.208 95 L C 2.738 179.762 176.870 0.258 0.000 1.077 95 L CA 1.177 56.081 54.840 0.106 0.000 0.747 95 L CB -0.460 41.594 42.059 -0.009 0.000 0.896 95 L HN 0.094 nan 8.230 nan 0.000 0.432 96 S N 0.187 115.963 115.700 0.127 0.000 2.356 96 S HA -0.169 4.303 4.470 0.004 0.000 0.223 96 S C 1.983 176.684 174.600 0.169 0.000 1.032 96 S CA 1.278 59.570 58.200 0.153 0.000 1.005 96 S CB -0.247 63.011 63.200 0.096 0.000 0.867 96 S HN 0.283 nan 8.310 nan 0.000 0.449 97 I N -0.057 120.602 120.570 0.149 0.000 2.208 97 I HA -0.206 3.967 4.170 0.004 0.000 0.245 97 I C 2.216 178.437 176.117 0.172 0.000 1.097 97 I CA 1.742 63.123 61.300 0.135 0.000 1.363 97 I CB -0.416 37.650 38.000 0.110 0.000 1.051 97 I HN 0.566 nan 8.210 nan 0.000 0.413 98 W N 2.562 123.883 121.300 0.035 0.000 2.363 98 W HA -0.133 4.529 4.660 0.003 0.000 0.296 98 W C 1.923 178.479 176.519 0.062 0.000 1.212 98 W CA 1.043 58.413 57.345 0.042 0.000 1.260 98 W CB -0.253 29.231 29.460 0.041 0.000 1.131 98 W HN 0.126 nan 8.180 nan 0.000 0.530 99 S N 0.713 116.423 115.700 0.017 0.000 2.579 99 S HA 0.050 4.523 4.470 0.004 0.000 0.275 99 S C 0.619 175.080 174.600 -0.232 0.000 1.345 99 S CA 0.185 58.225 58.200 -0.266 0.000 1.031 99 S CB 1.418 64.680 63.200 0.103 0.000 0.892 99 S HN 0.475 nan 8.310 nan 0.000 0.529 100 E N 1.109 121.157 120.200 -0.253 0.000 2.413 100 E HA 0.285 4.638 4.350 0.004 0.000 0.203 100 E C 0.794 177.361 176.600 -0.055 0.000 0.957 100 E CA 0.212 56.539 56.400 -0.121 0.000 0.950 100 E CB 0.633 30.261 29.700 -0.119 0.000 0.957 100 E HN 0.837 nan 8.360 nan 0.000 0.497 101 G N 0.304 109.075 108.800 -0.048 0.000 2.684 101 G HA2 0.501 4.464 3.960 0.004 0.000 0.290 101 G HA3 0.501 4.464 3.960 0.004 0.000 0.290 101 G C -1.560 173.357 174.900 0.028 0.000 1.425 101 G CA -0.616 44.476 45.100 -0.013 0.000 0.822 101 G HN -0.096 nan 8.290 nan 0.000 0.482 102 Q N -0.930 118.871 119.800 0.002 0.000 2.421 102 Q HA 0.655 4.998 4.340 0.004 0.000 0.280 102 Q C -1.366 174.617 176.000 -0.029 0.000 1.085 102 Q CA -1.017 54.821 55.803 0.058 0.000 0.807 102 Q CB 3.348 32.170 28.738 0.140 0.000 1.405 102 Q HN 0.363 nan 8.270 nan 0.000 0.419 103 V N 1.044 121.023 119.914 0.108 0.000 2.487 103 V HA 0.465 4.588 4.120 0.004 0.000 0.298 103 V C -1.289 175.007 176.094 0.337 0.000 1.028 103 V CA -0.740 61.625 62.300 0.109 0.000 0.860 103 V CB 1.185 33.100 31.823 0.154 0.000 0.991 103 V HN 0.630 nan 8.190 nan 0.000 0.427 104 W N 3.580 124.946 121.300 0.111 0.000 2.532 104 W HA 0.701 5.363 4.660 0.004 0.000 0.321 104 W C -0.715 175.878 176.519 0.123 0.000 1.037 104 W CA -1.255 56.160 57.345 0.118 0.000 1.220 104 W CB 1.609 31.126 29.460 0.096 0.000 1.361 104 W HN 0.259 nan 8.180 nan 0.000 0.468 105 V N 3.004 123.138 119.914 0.367 0.000 2.349 105 V HA 0.401 4.523 4.120 0.004 0.000 0.284 105 V C -0.054 176.180 176.094 0.233 0.000 1.014 105 V CA -0.755 61.708 62.300 0.272 0.000 0.826 105 V CB 1.181 33.153 31.823 0.249 0.000 1.009 105 V HN 0.470 nan 8.190 nan 0.000 0.431 106 S N 6.519 122.335 115.700 0.192 0.000 2.482 106 S HA 0.730 5.203 4.470 0.004 0.000 0.303 106 S C -2.695 171.973 174.600 0.115 0.000 1.091 106 S CA -1.635 56.651 58.200 0.143 0.000 1.057 106 S CB 2.075 65.351 63.200 0.127 0.000 1.031 106 S HN 0.493 nan 8.310 nan 0.000 0.485 107 P HA 0.182 nan 4.420 nan 0.000 0.272 107 P C -1.048 176.284 177.300 0.054 0.000 1.230 107 P CA -0.202 62.941 63.100 0.071 0.000 0.788 107 P CB 0.311 32.044 31.700 0.056 0.000 0.949 108 E N 1.739 121.964 120.200 0.041 0.000 2.115 108 E HA 0.280 4.633 4.350 0.004 0.000 0.282 108 E C -0.380 176.226 176.600 0.011 0.000 0.987 108 E CA -0.811 55.607 56.400 0.030 0.000 0.797 108 E CB 0.375 30.089 29.700 0.023 0.000 1.086 108 E HN 0.255 nan 8.360 nan 0.000 0.397 109 R N 3.875 124.373 120.500 -0.003 0.000 2.561 109 R HA 0.283 4.625 4.340 0.004 0.000 0.297 109 R C -0.797 175.496 176.300 -0.013 0.000 0.969 109 R CA -0.456 55.601 56.100 -0.072 0.000 0.879 109 R CB 0.740 30.960 30.300 -0.132 0.000 1.178 109 R HN 0.594 nan 8.270 nan 0.000 0.445 110 H N 2.818 121.895 119.070 0.012 0.000 2.655 110 H HA -0.173 4.385 4.556 0.004 0.000 0.313 110 H C 0.911 176.245 175.328 0.010 0.000 1.141 110 H CA 1.483 57.536 56.048 0.008 0.000 1.138 110 H CB -1.441 28.324 29.762 0.004 0.000 1.446 110 H HN 1.197 nan 8.280 nan 0.000 0.415 111 G N -1.689 107.178 108.800 0.112 0.000 2.225 111 G HA2 0.015 3.977 3.960 0.004 0.000 0.267 111 G HA3 0.015 3.977 3.960 0.004 0.000 0.267 111 G C 0.348 175.287 174.900 0.065 0.000 1.024 111 G CA 0.946 46.089 45.100 0.071 0.000 0.784 111 G HN 1.399 nan 8.290 nan 0.000 0.507 112 A N -0.817 122.043 122.820 0.067 0.000 2.602 112 A HA 0.906 5.229 4.320 0.004 0.000 0.290 112 A C 0.210 177.825 177.584 0.051 0.000 1.114 112 A CA -0.070 52.002 52.037 0.058 0.000 0.683 112 A CB 0.745 19.778 19.000 0.054 0.000 1.281 112 A HN 1.701 nan 8.150 nan 0.000 0.416 113 M N 0.054 119.685 119.600 0.051 0.000 2.240 113 M HA 0.396 4.879 4.480 0.004 0.000 0.317 113 M C 0.100 176.415 176.300 0.026 0.000 1.087 113 M CA 0.582 55.911 55.300 0.048 0.000 1.176 113 M CB -0.104 32.529 32.600 0.056 0.000 1.439 113 M HN 0.534 nan 8.290 nan 0.000 0.452 114 T N 1.795 116.360 114.554 0.018 0.000 2.913 114 T HA 0.310 4.663 4.350 0.004 0.000 0.297 114 T C 1.358 176.051 174.700 -0.012 0.000 1.029 114 T CA 0.447 62.548 62.100 0.001 0.000 1.104 114 T CB 1.171 70.043 68.868 0.007 0.000 0.964 114 T HN 0.858 nan 8.240 nan 0.000 0.532 115 G N 2.576 111.368 108.800 -0.013 0.000 2.469 115 G HA2 -0.163 3.800 3.960 0.004 0.000 0.219 115 G HA3 -0.163 3.800 3.960 0.004 0.000 0.219 115 G C 1.523 176.406 174.900 -0.028 0.000 1.150 115 G CA 0.726 45.813 45.100 -0.021 0.000 0.763 115 G HN 0.771 nan 8.290 nan 0.000 0.561 116 I N -0.170 120.385 120.570 -0.024 0.000 2.179 116 I HA -0.197 3.975 4.170 0.004 0.000 0.242 116 I C 2.733 178.820 176.117 -0.049 0.000 1.088 116 I CA 1.486 62.769 61.300 -0.029 0.000 1.357 116 I CB -0.195 37.786 38.000 -0.032 0.000 1.051 116 I HN 0.210 nan 8.210 nan 0.000 0.409 117 M N 1.060 120.626 119.600 -0.055 0.000 2.065 117 M HA -0.248 4.235 4.480 0.004 0.000 0.259 117 M C 2.147 178.356 176.300 -0.151 0.000 1.069 117 M CA 1.956 57.196 55.300 -0.100 0.000 1.110 117 M CB -0.320 32.247 32.600 -0.055 0.000 1.328 117 M HN -0.141 nan 8.290 nan 0.000 0.405 118 K N 0.111 120.447 120.400 -0.107 0.000 2.097 118 K HA 0.054 4.376 4.320 0.004 0.000 0.206 118 K C 1.792 178.322 176.600 -0.115 0.000 1.049 118 K CA 1.720 57.933 56.287 -0.123 0.000 0.933 118 K CB -0.809 31.640 32.500 -0.084 0.000 0.717 118 K HN 0.415 nan 8.250 nan 0.000 0.442 119 A N 0.536 123.313 122.820 -0.071 0.000 1.933 119 A HA -0.215 4.108 4.320 0.004 0.000 0.218 119 A C 2.071 179.687 177.584 0.053 0.000 1.175 119 A CA 1.711 53.733 52.037 -0.026 0.000 0.628 119 A CB -0.517 18.498 19.000 0.026 0.000 0.814 119 A HN 0.519 nan 8.150 nan 0.000 0.444 120 Q N -0.572 119.236 119.800 0.013 0.000 2.084 120 Q HA -0.134 4.208 4.340 0.004 0.000 0.202 120 Q C 1.933 177.902 176.000 -0.051 0.000 0.978 120 Q CA 1.408 57.222 55.803 0.018 0.000 0.844 120 Q CB -0.287 28.417 28.738 -0.058 0.000 0.898 120 Q HN 0.616 nan 8.270 nan 0.000 0.426 121 I N 1.140 121.598 120.570 -0.187 0.000 2.353 121 I HA -0.189 3.984 4.170 0.004 0.000 0.248 121 I C 1.457 177.528 176.117 -0.075 0.000 1.119 121 I CA 1.157 62.336 61.300 -0.203 0.000 1.417 121 I CB -1.116 36.655 38.000 -0.383 0.000 1.078 121 I HN 0.145 nan 8.210 nan 0.000 0.421 122 D N -0.042 120.304 120.400 -0.090 0.000 2.178 122 D HA -0.211 4.431 4.640 0.004 0.000 0.201 122 D C 2.101 178.331 176.300 -0.117 0.000 0.980 122 D CA 1.110 55.035 54.000 -0.125 0.000 0.842 122 D CB -0.319 40.356 40.800 -0.208 0.000 0.948 122 D HN 0.423 nan 8.370 nan 0.000 0.472 123 W N 0.516 121.774 121.300 -0.071 0.000 2.699 123 W HA 0.149 4.811 4.660 0.002 0.000 0.249 123 W C 0.352 176.840 176.519 -0.051 0.000 1.280 123 W CA -0.159 57.151 57.345 -0.060 0.000 1.345 123 W CB 0.169 29.585 29.460 -0.072 0.000 1.128 123 W HN -0.160 nan 8.180 nan 0.000 0.642 124 I N 3.073 123.738 120.570 0.159 0.000 2.312 124 I HA 0.170 4.343 4.170 0.004 0.000 0.290 124 I C -1.743 174.430 176.117 0.094 0.000 1.008 124 I CA -2.151 59.216 61.300 0.111 0.000 1.226 124 I CB 0.821 38.867 38.000 0.077 0.000 1.371 124 I HN -0.411 nan 8.210 nan 0.000 0.468 125 P HA 0.233 nan 4.420 nan 0.000 0.279 125 P C 0.624 177.971 177.300 0.079 0.000 1.252 125 P CA -0.530 62.616 63.100 0.078 0.000 0.811 125 P CB 1.646 33.391 31.700 0.076 0.000 1.035 126 L N -0.306 120.961 121.223 0.074 0.000 2.201 126 L HA -0.025 4.318 4.340 0.004 0.000 0.212 126 L C 1.310 178.214 176.870 0.057 0.000 1.105 126 L CA 1.468 56.350 54.840 0.071 0.000 0.775 126 L CB -0.220 41.878 42.059 0.065 0.000 0.913 126 L HN 0.450 nan 8.230 nan 0.000 0.440 127 S N -1.411 114.320 115.700 0.053 0.000 2.614 127 S HA 0.337 4.810 4.470 0.004 0.000 0.275 127 S C -0.652 173.975 174.600 0.046 0.000 1.161 127 S CA -0.497 57.729 58.200 0.044 0.000 0.969 127 S CB 1.740 64.961 63.200 0.035 0.000 1.059 127 S HN -0.023 nan 8.310 nan 0.000 0.482 128 T N 4.066 118.647 114.554 0.046 0.000 2.963 128 T HA 0.606 4.958 4.350 0.004 0.000 0.328 128 T C 0.789 175.511 174.700 0.037 0.000 1.048 128 T CA 0.967 63.094 62.100 0.045 0.000 1.033 128 T CB -0.252 68.648 68.868 0.053 0.000 1.010 128 T HN 1.782 nan 8.240 nan 0.000 0.469 129 G N 4.021 112.841 108.800 0.032 0.000 2.561 129 G HA2 -0.327 3.635 3.960 0.004 0.000 0.289 129 G HA3 -0.327 3.635 3.960 0.004 0.000 0.289 129 G C 1.162 176.077 174.900 0.024 0.000 1.169 129 G CA 0.745 45.861 45.100 0.027 0.000 0.980 129 G HN 1.661 nan 8.290 nan 0.000 0.550 130 S N 0.043 115.756 115.700 0.023 0.000 2.593 130 S HA 0.500 4.972 4.470 0.004 0.000 0.217 130 S C 0.964 175.578 174.600 0.024 0.000 0.966 130 S CA 0.568 58.780 58.200 0.021 0.000 0.914 130 S CB 0.034 63.244 63.200 0.018 0.000 0.776 130 S HN 0.658 nan 8.310 nan 0.000 0.523 131 I N 2.592 123.179 120.570 0.030 0.000 2.392 131 I HA 0.419 4.592 4.170 0.004 0.000 0.295 131 I C -0.153 175.987 176.117 0.039 0.000 0.985 131 I CA -0.878 60.443 61.300 0.034 0.000 1.221 131 I CB 1.147 39.170 38.000 0.039 0.000 1.366 131 I HN -0.041 nan 8.210 nan 0.000 0.467 132 R N 6.537 127.060 120.500 0.039 0.000 2.278 132 R HA 0.296 4.638 4.340 0.004 0.000 0.322 132 R C -2.117 174.216 176.300 0.054 0.000 1.058 132 R CA -2.023 54.103 56.100 0.044 0.000 0.991 132 R CB 0.739 31.060 30.300 0.036 0.000 1.140 132 R HN 0.337 nan 8.270 nan 0.000 0.518 133 P HA -0.097 nan 4.420 nan 0.000 0.222 133 P C 0.996 178.350 177.300 0.091 0.000 1.147 133 P CA 1.266 64.413 63.100 0.078 0.000 0.790 133 P CB 0.531 32.280 31.700 0.082 0.000 0.780 134 T N -6.701 107.908 114.554 0.092 0.000 3.010 134 T HA 0.074 4.426 4.350 0.004 0.000 0.252 134 T C 0.853 175.597 174.700 0.072 0.000 0.963 134 T CA -0.306 61.857 62.100 0.106 0.000 0.952 134 T CB -0.799 68.163 68.868 0.157 0.000 1.182 134 T HN -0.037 nan 8.240 nan 0.000 0.495 135 Q N 1.540 121.374 119.800 0.057 0.000 2.308 135 Q HA 0.320 4.663 4.340 0.004 0.000 0.313 135 Q C 1.386 177.402 176.000 0.026 0.000 1.075 135 Q CA 1.419 57.243 55.803 0.036 0.000 0.995 135 Q CB -0.390 28.363 28.738 0.025 0.000 1.107 135 Q HN 0.771 nan 8.270 nan 0.000 0.380 136 G N 3.268 112.078 108.800 0.017 0.000 2.179 136 G HA2 -0.303 3.660 3.960 0.004 0.000 0.260 136 G HA3 -0.303 3.660 3.960 0.004 0.000 0.260 136 G C -0.247 174.665 174.900 0.019 0.000 0.977 136 G CA 0.440 45.549 45.100 0.015 0.000 0.641 136 G HN 0.582 nan 8.290 nan 0.000 0.533 137 K N 1.537 121.947 120.400 0.017 0.000 2.154 137 K HA 0.499 4.822 4.320 0.004 0.000 0.264 137 K C 1.061 177.655 176.600 -0.012 0.000 1.008 137 K CA 0.231 56.524 56.287 0.009 0.000 0.937 137 K CB 0.723 33.233 32.500 0.017 0.000 1.002 137 K HN 0.346 nan 8.250 nan 0.000 0.469 138 T N -0.424 114.122 114.554 -0.013 0.000 2.868 138 T HA 0.420 4.773 4.350 0.004 0.000 0.292 138 T C -0.381 174.247 174.700 -0.121 0.000 1.028 138 T CA -0.872 61.203 62.100 -0.042 0.000 1.059 138 T CB 0.672 69.542 68.868 0.002 0.000 0.991 138 T HN 0.340 nan 8.240 nan 0.000 0.531 139 L N 0.937 122.040 121.223 -0.201 0.000 2.464 139 L HA 0.751 5.094 4.340 0.004 0.000 0.266 139 L C -0.942 175.744 176.870 -0.307 0.000 0.965 139 L CA -0.780 53.854 54.840 -0.344 0.000 0.833 139 L CB 1.625 43.369 42.059 -0.524 0.000 1.296 139 L HN 1.098 nan 8.230 nan 0.000 0.405 140 A N 4.466 127.125 122.820 -0.269 0.000 2.318 140 A HA 0.788 5.110 4.320 0.004 0.000 0.324 140 A C -0.870 176.624 177.584 -0.152 0.000 1.170 140 A CA -0.245 51.686 52.037 -0.177 0.000 0.810 140 A CB 1.438 20.386 19.000 -0.086 0.000 1.198 140 A HN 1.287 nan 8.150 nan 0.000 0.484 141 V N 0.680 120.542 119.914 -0.085 0.000 2.483 141 V HA 0.892 5.015 4.120 0.004 0.000 0.295 141 V C -0.387 175.759 176.094 0.086 0.000 1.035 141 V CA -0.728 61.588 62.300 0.026 0.000 0.896 141 V CB 0.946 32.801 31.823 0.053 0.000 0.986 141 V HN 0.863 nan 8.190 nan 0.000 0.447 142 M N 4.745 124.432 119.600 0.145 0.000 2.484 142 M HA 0.653 5.136 4.480 0.004 0.000 0.289 142 M C -0.937 175.458 176.300 0.160 0.000 1.206 142 M CA -0.596 54.791 55.300 0.144 0.000 0.892 142 M CB 2.530 35.214 32.600 0.140 0.000 1.712 142 M HN 0.931 nan 8.290 nan 0.000 0.462 143 Q N 0.822 120.706 119.800 0.140 0.000 2.484 143 Q HA 0.914 5.256 4.340 0.004 0.000 0.285 143 Q C -1.897 174.153 176.000 0.083 0.000 1.097 143 Q CA -1.034 54.839 55.803 0.117 0.000 0.802 143 Q CB 3.123 31.924 28.738 0.105 0.000 1.444 143 Q HN 0.588 nan 8.270 nan 0.000 0.429 144 V N 1.058 121.015 119.914 0.072 0.000 2.789 144 V HA 0.788 4.911 4.120 0.004 0.000 0.311 144 V C -1.414 174.697 176.094 0.030 0.000 1.073 144 V CA -0.074 62.255 62.300 0.049 0.000 0.921 144 V CB 2.472 34.359 31.823 0.107 0.000 1.009 144 V HN 1.045 nan 8.190 nan 0.000 0.426 145 S N 3.099 118.791 115.700 -0.012 0.000 2.595 145 S HA 0.646 5.119 4.470 0.004 0.000 0.281 145 S C 0.568 175.186 174.600 0.031 0.000 1.117 145 S CA -0.070 58.134 58.200 0.005 0.000 0.873 145 S CB 1.759 64.940 63.200 -0.030 0.000 1.108 145 S HN 1.190 nan 8.310 nan 0.000 0.477 146 G N -0.014 108.840 108.800 0.089 0.000 2.623 146 G HA2 0.463 4.426 3.960 0.004 0.000 0.214 146 G HA3 0.463 4.426 3.960 0.004 0.000 0.214 146 G C 0.538 175.562 174.900 0.206 0.000 1.138 146 G CA 0.241 45.459 45.100 0.198 0.000 0.794 146 G HN 1.043 nan 8.290 nan 0.000 0.535 147 G N -0.235 108.617 108.800 0.087 0.000 2.795 147 G HA2 0.483 4.446 3.960 0.004 0.000 0.267 147 G HA3 0.483 4.446 3.960 0.004 0.000 0.267 147 G C -0.074 174.829 174.900 0.005 0.000 1.362 147 G CA -0.194 44.943 45.100 0.062 0.000 1.048 147 G HN 0.173 nan 8.290 nan 0.000 0.547 148 S N -0.871 114.828 115.700 -0.001 0.000 2.596 148 S HA 0.131 4.604 4.470 0.004 0.000 0.260 148 S C 0.521 175.077 174.600 -0.073 0.000 1.336 148 S CA -0.309 57.876 58.200 -0.026 0.000 0.993 148 S CB 0.705 63.899 63.200 -0.008 0.000 0.923 148 S HN 0.613 nan 8.310 nan 0.000 0.567 149 Q N 0.717 120.458 119.800 -0.099 0.000 2.304 149 Q HA 0.180 4.523 4.340 0.004 0.000 0.301 149 Q C -0.331 175.483 176.000 -0.310 0.000 1.063 149 Q CA 0.391 56.060 55.803 -0.224 0.000 0.947 149 Q CB 0.363 28.972 28.738 -0.215 0.000 1.201 149 Q HN 0.551 nan 8.270 nan 0.000 0.389 150 S N 2.283 117.704 115.700 -0.466 0.000 2.607 150 S HA 0.601 5.073 4.470 0.004 0.000 0.273 150 S C -1.187 173.009 174.600 -0.673 0.000 1.148 150 S CA -0.721 57.221 58.200 -0.430 0.000 0.833 150 S CB 0.732 63.840 63.200 -0.152 0.000 1.130 150 S HN 0.579 nan 8.310 nan 0.000 0.470 151 F N 1.742 121.722 119.950 0.049 0.000 2.735 151 F HA 0.398 4.927 4.527 0.004 0.000 0.308 151 F C 1.435 177.266 175.800 0.051 0.000 1.112 151 F CA -0.585 57.446 58.000 0.051 0.000 1.235 151 F CB -0.142 38.886 39.000 0.047 0.000 1.027 151 F HN 0.382 nan 8.300 nan 0.000 0.528 152 N N 1.506 120.294 118.700 0.146 0.000 2.069 152 N HA -0.187 4.555 4.740 0.004 0.000 0.191 152 N C 2.171 177.749 175.510 0.115 0.000 1.031 152 N CA 1.679 54.799 53.050 0.118 0.000 0.852 152 N CB -0.404 38.128 38.487 0.075 0.000 1.018 152 N HN 0.325 nan 8.380 nan 0.000 0.423 153 A N 0.454 123.338 122.820 0.107 0.000 1.873 153 A HA -0.086 4.237 4.320 0.004 0.000 0.215 153 A C 2.387 180.057 177.584 0.144 0.000 1.186 153 A CA 1.936 54.039 52.037 0.110 0.000 0.616 153 A CB -0.956 18.102 19.000 0.097 0.000 0.823 153 A HN 0.197 nan 8.150 nan 0.000 0.442 154 V N -1.177 118.838 119.914 0.169 0.000 2.515 154 V HA -0.262 3.860 4.120 0.004 0.000 0.250 154 V C 1.751 177.937 176.094 0.153 0.000 1.058 154 V CA 2.218 64.624 62.300 0.176 0.000 1.064 154 V CB -1.534 30.406 31.823 0.195 0.000 0.675 154 V HN 0.574 nan 8.190 nan 0.000 0.461 155 N N 0.480 119.272 118.700 0.154 0.000 2.084 155 N HA -0.208 4.534 4.740 0.004 0.000 0.190 155 N C 2.061 177.637 175.510 0.111 0.000 1.030 155 N CA 1.726 54.846 53.050 0.118 0.000 0.849 155 N CB -0.274 38.282 38.487 0.116 0.000 1.012 155 N HN 0.611 nan 8.380 nan 0.000 0.423 156 Q N 0.464 120.329 119.800 0.108 0.000 2.096 156 Q HA -0.120 4.222 4.340 0.004 0.000 0.204 156 Q C 1.999 178.083 176.000 0.140 0.000 0.982 156 Q CA 1.317 57.176 55.803 0.094 0.000 0.850 156 Q CB -0.087 28.693 28.738 0.071 0.000 0.901 156 Q HN 0.467 nan 8.270 nan 0.000 0.422 157 M N -0.340 119.373 119.600 0.189 0.000 2.254 157 M HA -0.129 4.353 4.480 0.004 0.000 0.265 157 M C 2.259 178.723 176.300 0.273 0.000 1.066 157 M CA 1.079 56.566 55.300 0.311 0.000 1.123 157 M CB -0.105 32.727 32.600 0.385 0.000 1.388 157 M HN 0.100 nan 8.290 nan 0.000 0.425 158 R N 0.856 121.455 120.500 0.164 0.000 2.075 158 R HA -0.116 4.226 4.340 0.004 0.000 0.232 158 R C 1.917 178.306 176.300 0.149 0.000 1.126 158 R CA 1.214 57.377 56.100 0.104 0.000 0.963 158 R CB 0.006 30.346 30.300 0.067 0.000 0.858 158 R HN 0.217 nan 8.270 nan 0.000 0.435 159 I N 1.324 121.998 120.570 0.174 0.000 2.226 159 I HA -0.274 3.898 4.170 0.004 0.000 0.245 159 I C 2.402 178.727 176.117 0.347 0.000 1.100 159 I CA 1.124 62.572 61.300 0.246 0.000 1.374 159 I CB -1.161 36.932 38.000 0.155 0.000 1.057 159 I HN 0.357 nan 8.210 nan 0.000 0.413 160 L N 0.761 122.152 121.223 0.280 0.000 2.079 160 L HA -0.176 4.166 4.340 0.004 0.000 0.210 160 L C 2.470 179.601 176.870 0.436 0.000 1.081 160 L CA 1.834 56.880 54.840 0.344 0.000 0.752 160 L CB -0.790 41.471 42.059 0.335 0.000 0.896 160 L HN 0.288 nan 8.230 nan 0.000 0.433 161 G N -0.421 108.581 108.800 0.338 0.000 2.440 161 G HA2 -0.321 3.642 3.960 0.004 0.000 0.218 161 G HA3 -0.321 3.642 3.960 0.004 0.000 0.218 161 G C 1.731 176.722 174.900 0.151 0.000 1.154 161 G CA 0.532 45.723 45.100 0.153 0.000 0.767 161 G HN 0.238 nan 8.290 nan 0.000 0.552 162 R N -0.045 120.565 120.500 0.185 0.000 2.073 162 R HA -0.084 4.258 4.340 0.004 0.000 0.234 162 R C 2.259 178.602 176.300 0.072 0.000 1.134 162 R CA 1.250 57.409 56.100 0.099 0.000 0.952 162 R CB -0.809 29.550 30.300 0.097 0.000 0.850 162 R HN 0.576 nan 8.270 nan 0.000 0.433 163 W N 0.015 121.358 121.300 0.072 0.000 2.392 163 W HA -0.124 4.537 4.660 0.002 0.000 0.279 163 W C 1.419 177.987 176.519 0.081 0.000 1.225 163 W CA 0.534 57.920 57.345 0.068 0.000 1.233 163 W CB 0.068 29.567 29.460 0.065 0.000 1.122 163 W HN 0.094 nan 8.180 nan 0.000 0.561 164 M N 0.034 119.799 119.600 0.274 0.000 2.561 164 M HA 0.060 4.543 4.480 0.004 0.000 0.238 164 M C 0.527 176.896 176.300 0.114 0.000 1.131 164 M CA 0.569 55.997 55.300 0.214 0.000 1.046 164 M CB -0.882 31.908 32.600 0.316 0.000 1.532 164 M HN 0.062 nan 8.290 nan 0.000 0.497 165 R N -0.730 119.803 120.500 0.054 0.000 3.776 165 R HA -0.158 4.184 4.340 0.004 0.000 0.312 165 R C -0.420 175.885 176.300 0.010 0.000 1.181 165 R CA 0.528 56.629 56.100 0.002 0.000 0.836 165 R CB -2.557 27.738 30.300 -0.008 0.000 1.324 165 R HN 0.387 nan 8.270 nan 0.000 0.501 166 M N 0.685 120.294 119.600 0.016 0.000 2.291 166 M HA 0.351 4.833 4.480 0.004 0.000 0.324 166 M C 0.800 177.080 176.300 -0.034 0.000 1.148 166 M CA -0.426 54.865 55.300 -0.015 0.000 1.104 166 M CB 1.003 33.570 32.600 -0.055 0.000 1.483 166 M HN 0.010 nan 8.290 nan 0.000 0.467 167 I N 1.990 122.541 120.570 -0.031 0.000 2.260 167 I HA 0.090 4.263 4.170 0.004 0.000 0.297 167 I C -0.185 175.877 176.117 -0.092 0.000 1.143 167 I CA -0.102 61.186 61.300 -0.021 0.000 1.271 167 I CB -0.189 37.840 38.000 0.047 0.000 1.461 167 I HN 0.608 nan 8.210 nan 0.000 0.530 168 T N 7.431 121.915 114.554 -0.116 0.000 2.737 168 T HA 0.342 4.695 4.350 0.004 0.000 0.296 168 T C 0.465 175.030 174.700 -0.225 0.000 0.922 168 T CA -0.439 61.553 62.100 -0.179 0.000 1.079 168 T CB 0.301 69.085 68.868 -0.140 0.000 0.892 168 T HN 0.434 nan 8.240 nan 0.000 0.514 169 I N 2.800 123.166 120.570 -0.340 0.000 2.754 169 I HA 0.251 4.424 4.170 0.004 0.000 0.285 169 I C -1.306 174.605 176.117 -0.342 0.000 1.166 169 I CA -1.836 59.131 61.300 -0.554 0.000 1.417 169 I CB 0.589 38.143 38.000 -0.743 0.000 1.382 169 I HN 0.317 nan 8.210 nan 0.000 0.588 170 P HA -0.119 nan 4.420 nan 0.000 0.218 170 P C 0.275 177.497 177.300 -0.130 0.000 1.149 170 P CA 1.063 64.067 63.100 -0.161 0.000 0.817 170 P CB -0.098 31.543 31.700 -0.099 0.000 0.785 171 N N 0.784 119.397 118.700 -0.145 0.000 2.503 171 N HA 0.114 4.856 4.740 0.004 0.000 0.267 171 N C 0.061 175.529 175.510 -0.070 0.000 1.214 171 N CA 0.119 53.117 53.050 -0.087 0.000 0.959 171 N CB 0.535 38.981 38.487 -0.068 0.000 1.142 171 N HN 0.201 nan 8.380 nan 0.000 0.455 172 Q N -1.251 118.538 119.800 -0.020 0.000 2.630 172 Q HA 0.525 4.867 4.340 0.004 0.000 0.295 172 Q C -1.605 174.440 176.000 0.076 0.000 0.944 172 Q CA -1.114 54.703 55.803 0.023 0.000 0.766 172 Q CB 0.970 29.729 28.738 0.034 0.000 1.471 172 Q HN 0.381 nan 8.270 nan 0.000 0.416 173 S N 0.281 116.048 115.700 0.113 0.000 2.538 173 S HA 0.663 5.136 4.470 0.004 0.000 0.288 173 S C -1.527 173.182 174.600 0.182 0.000 1.108 173 S CA -0.382 57.907 58.200 0.149 0.000 0.971 173 S CB 1.991 65.261 63.200 0.116 0.000 1.041 173 S HN 0.611 nan 8.310 nan 0.000 0.483 174 S N 3.644 119.475 115.700 0.219 0.000 2.774 174 S HA 0.472 4.945 4.470 0.004 0.000 0.297 174 S C -0.965 173.668 174.600 0.055 0.000 1.143 174 S CA -0.543 57.739 58.200 0.136 0.000 1.090 174 S CB 0.857 64.125 63.200 0.114 0.000 1.019 174 S HN 1.291 nan 8.310 nan 0.000 0.482 175 V N 5.623 125.491 119.914 -0.077 0.000 2.348 175 V HA 0.864 4.987 4.120 0.004 0.000 0.270 175 V C 0.309 176.155 176.094 -0.413 0.000 1.037 175 V CA -0.298 61.754 62.300 -0.414 0.000 0.872 175 V CB 0.296 31.868 31.823 -0.418 0.000 1.002 175 V HN 0.996 nan 8.190 nan 0.000 0.464 176 A N 5.478 127.989 122.820 -0.516 0.000 2.322 176 A HA 0.559 4.881 4.320 0.004 0.000 0.269 176 A C 0.749 178.118 177.584 -0.360 0.000 1.094 176 A CA -0.315 51.549 52.037 -0.289 0.000 0.807 176 A CB 0.082 19.010 19.000 -0.121 0.000 1.047 176 A HN 1.125 nan 8.150 nan 0.000 0.487 177 K N 0.013 120.262 120.400 -0.252 0.000 3.490 177 K HA -0.252 4.071 4.320 0.004 0.000 0.273 177 K C 1.087 177.258 176.600 -0.715 0.000 0.916 177 K CA 0.352 56.383 56.287 -0.426 0.000 0.718 177 K CB -1.663 30.559 32.500 -0.463 0.000 1.477 177 K HN 0.945 nan 8.250 nan 0.000 0.452 178 A N 0.830 123.390 122.820 -0.435 0.000 2.019 178 A HA -0.162 4.161 4.320 0.004 0.000 0.219 178 A C 1.653 178.853 177.584 -0.640 0.000 1.164 178 A CA 1.550 53.346 52.037 -0.402 0.000 0.644 178 A CB -0.659 18.246 19.000 -0.159 0.000 0.805 178 A HN 0.646 nan 8.150 nan 0.000 0.449 179 F N 0.022 119.500 119.950 -0.785 0.000 2.202 179 F HA -0.195 4.335 4.527 0.004 0.000 0.301 179 F C 1.930 177.563 175.800 -0.279 0.000 1.082 179 F CA 1.596 59.107 58.000 -0.815 0.000 1.313 179 F CB -0.842 37.947 39.000 -0.352 0.000 1.024 179 F HN 0.258 nan 8.300 nan 0.000 0.495 180 Q N 0.114 119.397 119.800 -0.861 0.000 2.378 180 Q HA -0.061 4.282 4.340 0.004 0.000 0.205 180 Q C 1.376 177.224 176.000 -0.253 0.000 0.954 180 Q CA 0.880 56.409 55.803 -0.457 0.000 0.901 180 Q CB -0.083 28.317 28.738 -0.564 0.000 0.981 180 Q HN 0.489 nan 8.270 nan 0.000 0.483 181 E N -0.533 119.501 120.200 -0.277 0.000 2.474 181 E HA 0.095 4.448 4.350 0.004 0.000 0.195 181 E C -0.594 175.735 176.600 -0.452 0.000 1.039 181 E CA 0.236 56.447 56.400 -0.315 0.000 0.881 181 E CB 0.474 29.937 29.700 -0.395 0.000 0.970 181 E HN 0.148 nan 8.360 nan 0.000 0.486 182 F N 1.860 121.763 119.950 -0.079 0.000 2.507 182 F HA 0.172 4.701 4.527 0.004 0.000 0.325 182 F C 0.644 176.475 175.800 0.051 0.000 1.116 182 F CA -1.455 56.566 58.000 0.034 0.000 0.930 182 F CB 1.276 40.384 39.000 0.179 0.000 1.146 182 F HN -0.207 nan 8.300 nan 0.000 0.447 183 D N 1.704 122.207 120.400 0.171 0.000 2.478 183 D HA 0.344 4.987 4.640 0.004 0.000 0.269 183 D C 1.057 177.441 176.300 0.139 0.000 1.232 183 D CA -0.413 53.656 54.000 0.114 0.000 1.059 183 D CB 0.398 41.222 40.800 0.040 0.000 1.104 183 D HN 0.481 nan 8.370 nan 0.000 0.566 184 A N -0.451 122.422 122.820 0.089 0.000 2.067 184 A HA -0.150 4.173 4.320 0.004 0.000 0.219 184 A C 1.467 179.088 177.584 0.061 0.000 1.158 184 A CA 0.840 52.922 52.037 0.074 0.000 0.661 184 A CB -0.702 18.327 19.000 0.049 0.000 0.801 184 A HN 0.530 nan 8.150 nan 0.000 0.452 185 N N -0.552 118.184 118.700 0.060 0.000 2.322 185 N HA 0.136 4.879 4.740 0.004 0.000 0.194 185 N C 1.085 176.636 175.510 0.067 0.000 1.126 185 N CA 0.910 53.988 53.050 0.047 0.000 0.845 185 N CB 0.337 38.842 38.487 0.030 0.000 0.976 185 N HN 0.594 nan 8.380 nan 0.000 0.475 186 G N 1.111 109.980 108.800 0.115 0.000 2.153 186 G HA2 -0.274 3.689 3.960 0.004 0.000 0.252 186 G HA3 -0.274 3.689 3.960 0.004 0.000 0.252 186 G C -0.077 174.986 174.900 0.271 0.000 0.994 186 G CA -0.053 45.141 45.100 0.157 0.000 0.698 186 G HN 0.153 nan 8.290 nan 0.000 0.521 187 R N -0.330 120.299 120.500 0.214 0.000 2.346 187 R HA 0.539 4.882 4.340 0.004 0.000 0.311 187 R C 0.669 176.990 176.300 0.035 0.000 0.983 187 R CA -1.224 54.962 56.100 0.142 0.000 0.880 187 R CB 0.977 31.287 30.300 0.018 0.000 1.100 187 R HN 0.413 nan 8.270 nan 0.000 0.453 188 M N 2.606 122.130 119.600 -0.127 0.000 2.252 188 M HA 0.037 4.520 4.480 0.004 0.000 0.348 188 M C -0.027 176.028 176.300 -0.409 0.000 1.334 188 M CA 0.738 55.698 55.300 -0.566 0.000 1.071 188 M CB 0.487 32.816 32.600 -0.452 0.000 1.763 188 M HN 0.230 nan 8.290 nan 0.000 0.452 189 K N 5.747 125.928 120.400 -0.365 0.000 2.202 189 K HA 0.345 4.668 4.320 0.004 0.000 0.264 189 K C -2.328 174.123 176.600 -0.248 0.000 1.010 189 K CA -1.478 54.657 56.287 -0.254 0.000 0.940 189 K CB 0.030 32.427 32.500 -0.172 0.000 0.983 189 K HN 0.427 nan 8.250 nan 0.000 0.475 190 P HA -0.016 nan 4.420 nan 0.000 0.268 190 P C -0.822 176.446 177.300 -0.054 0.000 1.204 190 P CA 0.022 63.028 63.100 -0.157 0.000 0.768 190 P CB 0.929 32.549 31.700 -0.134 0.000 0.842 191 S N 0.280 115.994 115.700 0.024 0.000 2.656 191 S HA 0.198 4.671 4.470 0.004 0.000 0.265 191 S C 0.904 175.516 174.600 0.020 0.000 1.110 191 S CA -0.484 57.726 58.200 0.016 0.000 0.821 191 S CB 0.017 63.252 63.200 0.058 0.000 1.099 191 S HN 0.113 nan 8.310 nan 0.000 0.471 192 S N -0.039 115.604 115.700 -0.096 0.000 2.400 192 S HA -0.060 4.412 4.470 0.004 0.000 0.232 192 S C 1.309 175.834 174.600 -0.126 0.000 1.025 192 S CA 1.869 59.974 58.200 -0.158 0.000 0.993 192 S CB -0.779 62.241 63.200 -0.300 0.000 0.808 192 S HN 0.615 nan 8.310 nan 0.000 0.478 193 Y N -0.384 119.923 120.300 0.011 0.000 2.200 193 Y HA -0.073 4.480 4.550 0.004 0.000 0.290 193 Y C 2.245 178.153 175.900 0.014 0.000 1.137 193 Y CA 0.753 58.858 58.100 0.008 0.000 1.163 193 Y CB -0.924 37.527 38.460 -0.016 0.000 0.988 193 Y HN 0.294 nan 8.280 nan 0.000 0.518 194 Y N 1.345 121.698 120.300 0.088 0.000 2.145 194 Y HA -0.246 4.306 4.550 0.004 0.000 0.286 194 Y C 1.932 177.846 175.900 0.023 0.000 1.145 194 Y CA 1.857 59.968 58.100 0.019 0.000 1.148 194 Y CB -0.461 37.974 38.460 -0.041 0.000 0.981 194 Y HN 0.089 nan 8.280 nan 0.000 0.507 195 D N -0.253 120.173 120.400 0.043 0.000 2.149 195 D HA -0.194 4.449 4.640 0.004 0.000 0.198 195 D C 2.187 178.451 176.300 -0.061 0.000 0.990 195 D CA 1.437 55.425 54.000 -0.021 0.000 0.839 195 D CB -0.320 40.494 40.800 0.023 0.000 0.948 195 D HN 0.225 nan 8.370 nan 0.000 0.460 196 R N 0.919 121.401 120.500 -0.030 0.000 2.075 196 R HA -0.071 4.271 4.340 0.004 0.000 0.232 196 R C 2.018 178.297 176.300 -0.035 0.000 1.126 196 R CA 0.933 57.028 56.100 -0.009 0.000 0.963 196 R CB -0.760 29.568 30.300 0.046 0.000 0.858 196 R HN 0.032 nan 8.270 nan 0.000 0.435 197 V N 0.120 119.982 119.914 -0.086 0.000 2.287 197 V HA -0.274 3.849 4.120 0.004 0.000 0.248 197 V C 2.388 178.394 176.094 -0.145 0.000 1.053 197 V CA 1.949 64.177 62.300 -0.120 0.000 1.027 197 V CB -0.575 31.135 31.823 -0.189 0.000 0.646 197 V HN 0.214 nan 8.190 nan 0.000 0.447 198 V N 0.416 120.166 119.914 -0.274 0.000 2.231 198 V HA -0.354 3.769 4.120 0.004 0.000 0.250 198 V C 2.315 178.443 176.094 0.055 0.000 1.058 198 V CA 2.495 64.740 62.300 -0.092 0.000 1.022 198 V CB -0.935 30.825 31.823 -0.105 0.000 0.640 198 V HN 0.536 nan 8.190 nan 0.000 0.445 199 D N -0.001 120.402 120.400 0.004 0.000 2.133 199 D HA -0.147 4.495 4.640 0.004 0.000 0.195 199 D C 2.109 178.413 176.300 0.007 0.000 0.997 199 D CA 1.501 55.505 54.000 0.008 0.000 0.840 199 D CB -0.476 40.321 40.800 -0.004 0.000 0.947 199 D HN 0.365 nan 8.370 nan 0.000 0.452 200 V N 0.716 120.635 119.914 0.007 0.000 2.358 200 V HA -0.212 3.911 4.120 0.004 0.000 0.246 200 V C 2.374 178.484 176.094 0.027 0.000 1.047 200 V CA 1.136 63.435 62.300 -0.001 0.000 1.035 200 V CB -0.288 31.537 31.823 0.004 0.000 0.658 200 V HN 0.181 nan 8.190 nan 0.000 0.452 201 M N -0.294 119.363 119.600 0.095 0.000 2.132 201 M HA -0.124 4.359 4.480 0.004 0.000 0.263 201 M C 2.172 178.581 176.300 0.181 0.000 1.065 201 M CA 1.545 56.961 55.300 0.192 0.000 1.122 201 M CB -1.213 31.558 32.600 0.285 0.000 1.365 201 M HN 0.525 nan 8.290 nan 0.000 0.411 202 E N 0.434 120.684 120.200 0.082 0.000 2.038 202 E HA -0.263 4.090 4.350 0.004 0.000 0.195 202 E C 1.969 178.472 176.600 -0.162 0.000 1.000 202 E CA 1.744 57.946 56.400 -0.330 0.000 0.803 202 E CB -0.060 29.485 29.700 -0.259 0.000 0.750 202 E HN 0.581 nan 8.360 nan 0.000 0.448 203 E N -0.043 120.132 120.200 -0.042 0.000 2.077 203 E HA -0.217 4.136 4.350 0.004 0.000 0.193 203 E C 2.254 178.902 176.600 0.080 0.000 0.989 203 E CA 1.014 57.439 56.400 0.043 0.000 0.800 203 E CB -0.114 29.576 29.700 -0.016 0.000 0.746 203 E HN 0.264 nan 8.360 nan 0.000 0.452 204 L N 0.425 121.649 121.223 0.001 0.000 2.012 204 L HA -0.168 4.175 4.340 0.004 0.000 0.210 204 L C 2.267 179.175 176.870 0.065 0.000 1.073 204 L CA 1.415 56.260 54.840 0.008 0.000 0.748 204 L CB -0.508 41.554 42.059 0.005 0.000 0.891 204 L HN 0.055 nan 8.230 nan 0.000 0.431 205 V N -0.280 119.657 119.914 0.039 0.000 2.295 205 V HA -0.315 3.808 4.120 0.004 0.000 0.246 205 V C 2.568 178.657 176.094 -0.008 0.000 1.049 205 V CA 2.105 64.413 62.300 0.013 0.000 1.024 205 V CB -0.676 31.142 31.823 -0.008 0.000 0.648 205 V HN 0.465 nan 8.190 nan 0.000 0.447 206 K N -0.537 119.857 120.400 -0.010 0.000 2.020 206 K HA -0.203 4.120 4.320 0.004 0.000 0.212 206 K C 2.084 178.695 176.600 0.017 0.000 1.050 206 K CA 2.041 58.314 56.287 -0.023 0.000 0.929 206 K CB -0.435 32.055 32.500 -0.017 0.000 0.714 206 K HN 0.388 nan 8.250 nan 0.000 0.443 207 F N 1.196 121.108 119.950 -0.063 0.000 2.186 207 F HA -0.193 4.337 4.527 0.004 0.000 0.299 207 F C 2.621 178.400 175.800 -0.035 0.000 1.090 207 F CA 1.170 59.146 58.000 -0.041 0.000 1.307 207 F CB -0.328 38.648 39.000 -0.040 0.000 1.019 207 F HN 0.053 nan 8.300 nan 0.000 0.489 208 T N 0.694 115.328 114.554 0.134 0.000 2.674 208 T HA -0.164 4.188 4.350 0.004 0.000 0.265 208 T C 2.140 176.844 174.700 0.006 0.000 1.039 208 T CA 1.215 63.345 62.100 0.051 0.000 1.150 208 T CB -0.555 68.322 68.868 0.016 0.000 0.864 208 T HN 0.154 nan 8.240 nan 0.000 0.427 209 L N 0.400 121.597 121.223 -0.042 0.000 2.042 209 L HA -0.096 4.247 4.340 0.004 0.000 0.210 209 L C 2.485 179.350 176.870 -0.008 0.000 1.076 209 L CA 0.882 55.657 54.840 -0.108 0.000 0.749 209 L CB -0.580 41.336 42.059 -0.240 0.000 0.893 209 L HN 0.215 nan 8.230 nan 0.000 0.432 210 L N -0.267 120.953 121.223 -0.005 0.000 2.131 210 L HA -0.168 4.175 4.340 0.004 0.000 0.210 210 L C 2.444 179.364 176.870 0.082 0.000 1.092 210 L CA 2.433 57.305 54.840 0.053 0.000 0.759 210 L CB -0.548 41.446 42.059 -0.108 0.000 0.903 210 L HN 0.461 nan 8.230 nan 0.000 0.435 211 T N -4.112 110.479 114.554 0.061 0.000 2.990 211 T HA 0.030 4.382 4.350 0.004 0.000 0.249 211 T C 1.855 176.595 174.700 0.068 0.000 1.039 211 T CA 0.207 62.344 62.100 0.063 0.000 1.036 211 T CB -0.279 68.628 68.868 0.066 0.000 0.994 211 T HN 0.468 nan 8.240 nan 0.000 0.489 212 R N 1.776 122.316 120.500 0.066 0.000 2.096 212 R HA -0.037 4.306 4.340 0.004 0.000 0.235 212 R C 1.194 177.537 176.300 0.072 0.000 1.127 212 R CA 1.779 57.913 56.100 0.056 0.000 0.968 212 R CB -0.640 29.681 30.300 0.035 0.000 0.861 212 R HN 0.236 nan 8.270 nan 0.000 0.440 213 D N 0.866 121.320 120.400 0.090 0.000 2.305 213 D HA -0.023 4.620 4.640 0.004 0.000 0.206 213 D C 1.520 177.851 176.300 0.051 0.000 0.974 213 D CA 1.118 55.164 54.000 0.077 0.000 0.871 213 D CB 0.313 41.163 40.800 0.084 0.000 0.947 213 D HN 0.519 nan 8.370 nan 0.000 0.516 214 C N -0.910 118.426 119.300 0.059 0.000 2.974 214 C HA 0.388 4.851 4.460 0.004 0.000 0.282 214 C C 2.493 177.548 174.990 0.109 0.000 1.292 214 C CA -0.523 58.544 59.018 0.082 0.000 1.710 214 C CB -0.427 27.362 27.740 0.081 0.000 2.036 214 C HN 0.024 nan 8.230 nan 0.000 0.629 215 S N 2.010 117.756 115.700 0.076 0.000 2.380 215 S HA -0.195 4.277 4.470 0.004 0.000 0.229 215 S C 2.237 176.870 174.600 0.056 0.000 1.043 215 S CA 2.265 60.500 58.200 0.057 0.000 1.038 215 S CB -0.421 62.805 63.200 0.044 0.000 0.872 215 S HN 0.969 nan 8.310 nan 0.000 0.456 216 A N -0.231 122.631 122.820 0.070 0.000 1.933 216 A HA -0.058 4.265 4.320 0.004 0.000 0.218 216 A C 2.028 179.671 177.584 0.098 0.000 1.175 216 A CA 1.702 53.779 52.037 0.067 0.000 0.628 216 A CB -1.100 17.939 19.000 0.065 0.000 0.814 216 A HN 0.758 nan 8.150 nan 0.000 0.444 217 Y N 0.560 120.860 120.300 -0.000 0.000 2.200 217 Y HA -0.107 4.445 4.550 0.004 0.000 0.290 217 Y C 1.906 177.807 175.900 0.001 0.000 1.137 217 Y CA 1.516 59.615 58.100 -0.002 0.000 1.163 217 Y CB -0.314 38.140 38.460 -0.009 0.000 0.988 217 Y HN 0.207 nan 8.280 nan 0.000 0.518 218 L N -1.090 120.091 121.223 -0.071 0.000 2.191 218 L HA -0.203 4.140 4.340 0.004 0.000 0.212 218 L C 1.675 178.455 176.870 -0.149 0.000 1.103 218 L CA 1.845 56.597 54.840 -0.146 0.000 0.769 218 L CB -0.559 41.484 42.059 -0.027 0.000 0.908 218 L HN 0.171 nan 8.230 nan 0.000 0.438 219 T N -1.961 112.537 114.554 -0.093 0.000 3.129 219 T HA 0.025 4.377 4.350 0.004 0.000 0.267 219 T C 0.030 174.692 174.700 -0.063 0.000 1.018 219 T CA -0.230 61.833 62.100 -0.062 0.000 0.903 219 T CB -0.101 68.753 68.868 -0.022 0.000 1.067 219 T HN 0.041 nan 8.240 nan 0.000 0.549 220 D N 2.316 122.654 120.400 -0.104 0.000 2.441 220 D HA 0.157 4.799 4.640 0.004 0.000 0.221 220 D C -0.071 176.177 176.300 -0.088 0.000 1.156 220 D CA -0.288 53.668 54.000 -0.073 0.000 0.896 220 D CB 0.328 41.102 40.800 -0.043 0.000 1.028 220 D HN 0.226 nan 8.370 nan 0.000 0.509 221 R N 3.050 123.523 120.500 -0.044 0.000 2.460 221 R HA 0.139 4.482 4.340 0.004 0.000 0.303 221 R C 0.773 177.090 176.300 0.027 0.000 0.968 221 R CA -0.796 55.296 56.100 -0.012 0.000 0.889 221 R CB 1.373 31.666 30.300 -0.011 0.000 1.123 221 R HN 0.457 nan 8.270 nan 0.000 0.455 222 Y N 2.796 123.065 120.300 -0.052 0.000 2.062 222 Y HA -0.382 4.171 4.550 0.006 0.000 0.276 222 Y C 2.290 178.174 175.900 -0.026 0.000 1.189 222 Y CA 2.554 60.633 58.100 -0.034 0.000 1.130 222 Y CB -0.093 38.348 38.460 -0.033 0.000 0.959 222 Y HN 0.714 nan 8.280 nan 0.000 0.499 223 S N -0.560 115.085 115.700 -0.092 0.000 2.399 223 S HA -0.208 4.265 4.470 0.004 0.000 0.231 223 S C 1.684 176.178 174.600 -0.176 0.000 1.022 223 S CA 1.393 59.479 58.200 -0.189 0.000 0.983 223 S CB -0.576 62.622 63.200 -0.002 0.000 0.803 223 S HN 0.739 nan 8.310 nan 0.000 0.480 224 E N 1.186 121.321 120.200 -0.109 0.000 2.072 224 E HA -0.019 4.333 4.350 0.004 0.000 0.190 224 E C 2.545 179.084 176.600 -0.101 0.000 0.982 224 E CA 0.780 57.130 56.400 -0.083 0.000 0.803 224 E CB -0.119 29.553 29.700 -0.047 0.000 0.755 224 E HN 0.525 nan 8.360 nan 0.000 0.453 225 R N 1.033 121.460 120.500 -0.121 0.000 2.075 225 R HA -0.110 4.232 4.340 0.004 0.000 0.232 225 R C 2.410 178.618 176.300 -0.153 0.000 1.126 225 R CA 1.150 57.184 56.100 -0.109 0.000 0.963 225 R CB -0.214 30.037 30.300 -0.082 0.000 0.858 225 R HN 0.024 nan 8.270 nan 0.000 0.435 226 K N 1.396 121.630 120.400 -0.277 0.000 2.032 226 K HA -0.240 4.083 4.320 0.004 0.000 0.209 226 K C 2.060 178.562 176.600 -0.163 0.000 1.048 226 K CA 1.911 58.027 56.287 -0.286 0.000 0.927 226 K CB -0.052 32.141 32.500 -0.511 0.000 0.712 226 K HN 0.167 nan 8.250 nan 0.000 0.441 227 E N -0.188 119.926 120.200 -0.143 0.000 2.150 227 E HA -0.152 4.201 4.350 0.004 0.000 0.193 227 E C 1.817 178.378 176.600 -0.064 0.000 0.985 227 E CA 1.136 57.484 56.400 -0.087 0.000 0.814 227 E CB -0.033 29.623 29.700 -0.073 0.000 0.752 227 E HN 0.232 nan 8.360 nan 0.000 0.466 228 S N -0.371 115.289 115.700 -0.066 0.000 2.428 228 S HA 0.112 4.584 4.470 0.004 0.000 0.230 228 S C 0.856 175.432 174.600 -0.040 0.000 1.014 228 S CA 0.480 58.653 58.200 -0.045 0.000 0.957 228 S CB -0.077 63.099 63.200 -0.040 0.000 0.784 228 S HN 0.441 nan 8.310 nan 0.000 0.499 229 A N 0.000 122.790 122.820 -0.050 0.000 2.254 229 A HA 0.000 4.323 4.320 0.004 0.000 0.244 229 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 229 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 229 A HN 0.000 nan 8.150 nan 0.000 0.486