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 1o3q_1_A DATA FIRST_RESID 8 DATA SEQUENCE DPTLEWFLSH CHIHKYPSKS TLIHQGEKAE TLYYIVKGSV AVLIKDEEGK DATA SEQUENCE EMILSYLNQG DFIGELGLFE EGQERSAWVR AKTACEVAEI SYKKFRQLIQ DATA SEQUENCE VNPDILMRLS AQMARRLQVT SEKVGNLAFL DVTGRIAQTL LNLAKQPDAM DATA SEQUENCE THPDGMQIKI TRQEIGQIVG CSRETVGRIL KMLEDQNLIS AHGKTIVVYG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.350 176.300 0.083 0.000 2.045 8 D CA 0.000 54.041 54.000 0.069 0.000 0.868 8 D CB 0.000 40.843 40.800 0.071 0.000 0.688 9 P HA -0.090 nan 4.420 nan 0.000 0.199 9 P C 1.493 178.883 177.300 0.150 0.000 1.085 9 P CA 1.807 64.964 63.100 0.095 0.000 0.924 9 P CB -0.353 31.382 31.700 0.058 0.000 0.736 10 T N -0.093 114.550 114.554 0.147 0.000 2.840 10 T HA -0.283 4.066 4.350 -0.001 0.000 0.255 10 T C 1.650 176.545 174.700 0.324 0.000 1.037 10 T CA 1.914 64.162 62.100 0.246 0.000 1.162 10 T CB -1.030 67.937 68.868 0.165 0.000 0.833 10 T HN 0.059 nan 8.240 nan 0.000 0.486 11 L N 1.089 122.432 121.223 0.200 0.000 2.012 11 L HA -0.064 4.275 4.340 -0.001 0.000 0.210 11 L C 2.259 179.249 176.870 0.200 0.000 1.073 11 L CA 1.980 56.908 54.840 0.147 0.000 0.748 11 L CB -0.535 41.569 42.059 0.076 0.000 0.891 11 L HN 0.282 nan 8.230 nan 0.000 0.431 12 E N -1.693 118.621 120.200 0.190 0.000 2.418 12 E HA -0.215 4.134 4.350 -0.001 0.000 0.197 12 E C 1.638 178.387 176.600 0.249 0.000 1.026 12 E CA 0.845 57.349 56.400 0.174 0.000 0.862 12 E CB -0.227 29.556 29.700 0.138 0.000 0.799 12 E HN 0.753 nan 8.360 nan 0.000 0.518 13 W N 0.454 121.840 121.300 0.144 0.000 2.443 13 W HA -0.124 4.534 4.660 -0.002 0.000 0.296 13 W C 1.725 178.385 176.519 0.234 0.000 1.202 13 W CA 0.652 58.101 57.345 0.174 0.000 1.312 13 W CB -0.526 28.996 29.460 0.103 0.000 1.120 13 W HN 0.018 nan 8.180 nan 0.000 0.536 14 F N 1.229 121.059 119.950 -0.201 0.000 2.051 14 F HA -0.191 4.336 4.527 -0.001 0.000 0.296 14 F C 2.169 177.863 175.800 -0.176 0.000 1.122 14 F CA 2.543 60.294 58.000 -0.415 0.000 1.201 14 F CB -0.948 37.973 39.000 -0.132 0.000 0.978 14 F HN -0.142 nan 8.300 nan 0.000 0.472 15 L N 0.596 121.780 121.223 -0.064 0.000 1.997 15 L HA -0.327 4.012 4.340 -0.001 0.000 0.216 15 L C 2.757 179.526 176.870 -0.168 0.000 1.074 15 L CA 2.072 56.799 54.840 -0.188 0.000 0.763 15 L CB -1.447 40.599 42.059 -0.021 0.000 0.890 15 L HN 0.447 nan 8.230 nan 0.000 0.434 16 S N -1.305 114.373 115.700 -0.037 0.000 2.512 16 S HA -0.230 4.239 4.470 -0.001 0.000 0.253 16 S C 1.052 175.518 174.600 -0.224 0.000 0.984 16 S CA 1.392 59.555 58.200 -0.062 0.000 0.962 16 S CB -0.659 62.555 63.200 0.025 0.000 0.747 16 S HN 0.570 nan 8.310 nan 0.000 0.525 17 H N -0.732 118.126 119.070 -0.353 0.000 2.512 17 H HA 0.495 5.050 4.556 -0.001 0.000 0.276 17 H C -0.326 174.783 175.328 -0.364 0.000 1.126 17 H CA -0.783 55.055 56.048 -0.349 0.000 1.060 17 H CB 0.078 29.567 29.762 -0.456 0.000 1.646 17 H HN 0.369 nan 8.280 nan 0.000 0.571 18 C N -0.027 119.126 119.300 -0.245 0.000 2.614 18 C HA 0.373 4.832 4.460 -0.001 0.000 0.320 18 C C 0.202 175.176 174.990 -0.027 0.000 1.200 18 C CA -0.885 57.995 59.018 -0.230 0.000 1.700 18 C CB 1.232 28.773 27.740 -0.333 0.000 2.275 18 C HN 0.591 nan 8.230 nan 0.000 0.492 19 H N 1.036 120.052 119.070 -0.090 0.000 2.562 19 H HA 0.422 4.978 4.556 -0.001 0.000 0.314 19 H C -0.133 175.170 175.328 -0.043 0.000 1.079 19 H CA -0.571 55.425 56.048 -0.086 0.000 1.349 19 H CB 1.114 30.849 29.762 -0.046 0.000 1.432 19 H HN 0.506 nan 8.280 nan 0.000 0.479 20 I N 3.727 124.303 120.570 0.010 0.000 2.499 20 I HA 0.145 4.314 4.170 -0.001 0.000 0.296 20 I C -0.515 175.556 176.117 -0.077 0.000 0.992 20 I CA -0.165 61.161 61.300 0.043 0.000 1.297 20 I CB 0.448 38.462 38.000 0.024 0.000 1.410 20 I HN 0.638 nan 8.210 nan 0.000 0.507 21 H N 5.654 124.779 119.070 0.092 0.000 2.928 21 H HA 0.534 5.090 4.556 -0.000 0.000 0.371 21 H C -0.947 174.400 175.328 0.032 0.000 1.186 21 H CA -1.070 54.989 56.048 0.019 0.000 1.134 21 H CB 2.024 31.797 29.762 0.018 0.000 1.824 21 H HN 0.413 nan 8.280 nan 0.000 0.554 22 K N 2.055 122.467 120.400 0.020 0.000 2.259 22 K HA 0.422 4.742 4.320 -0.001 0.000 0.249 22 K C -1.202 175.310 176.600 -0.146 0.000 0.942 22 K CA -0.699 55.617 56.287 0.047 0.000 0.816 22 K CB 2.111 34.625 32.500 0.023 0.000 1.155 22 K HN 0.428 nan 8.250 nan 0.000 0.428 23 Y N 0.849 121.194 120.300 0.076 0.000 2.512 23 Y HA 0.389 4.939 4.550 -0.001 0.000 0.348 23 Y C -2.228 173.693 175.900 0.034 0.000 0.990 23 Y CA -2.038 56.094 58.100 0.054 0.000 1.033 23 Y CB 2.284 40.768 38.460 0.039 0.000 1.259 23 Y HN 0.419 nan 8.280 nan 0.000 0.461 24 P HA 0.180 nan 4.420 nan 0.000 0.290 24 P C -0.484 176.866 177.300 0.085 0.000 1.283 24 P CA -0.607 62.552 63.100 0.097 0.000 0.869 24 P CB 2.030 33.768 31.700 0.063 0.000 1.100 25 S N 2.161 117.892 115.700 0.051 0.000 2.571 25 S HA -0.097 4.372 4.470 -0.001 0.000 0.298 25 S C 0.780 175.397 174.600 0.028 0.000 1.280 25 S CA 1.010 59.228 58.200 0.029 0.000 1.052 25 S CB -0.755 62.452 63.200 0.012 0.000 0.799 25 S HN 0.583 nan 8.310 nan 0.000 0.501 26 K N 0.155 120.566 120.400 0.017 0.000 3.609 26 K HA -0.176 4.143 4.320 -0.001 0.000 0.277 26 K C 0.501 177.115 176.600 0.023 0.000 1.196 26 K CA 1.233 57.527 56.287 0.012 0.000 1.022 26 K CB -2.564 29.942 32.500 0.010 0.000 1.292 26 K HN 0.942 nan 8.250 nan 0.000 0.484 27 S N 0.472 116.203 115.700 0.051 0.000 2.617 27 S HA 0.287 4.757 4.470 -0.001 0.000 0.259 27 S C 0.266 174.886 174.600 0.034 0.000 1.301 27 S CA 0.190 58.438 58.200 0.080 0.000 0.984 27 S CB 1.832 65.129 63.200 0.162 0.000 0.954 27 S HN 0.228 nan 8.310 nan 0.000 0.572 28 T N 0.700 115.277 114.554 0.037 0.000 2.815 28 T HA 0.499 4.848 4.350 -0.001 0.000 0.289 28 T C 0.501 175.080 174.700 -0.201 0.000 1.000 28 T CA -0.789 61.256 62.100 -0.093 0.000 0.958 28 T CB 0.317 69.132 68.868 -0.089 0.000 0.944 28 T HN 0.473 nan 8.240 nan 0.000 0.442 29 L N 5.351 126.337 121.223 -0.395 0.000 2.131 29 L HA 0.472 4.811 4.340 -0.001 0.000 0.206 29 L C 0.607 177.159 176.870 -0.531 0.000 1.087 29 L CA 1.090 55.566 54.840 -0.606 0.000 0.767 29 L CB 0.032 41.529 42.059 -0.937 0.000 0.917 29 L HN 0.675 nan 8.230 nan 0.000 0.441 30 I N -1.335 118.929 120.570 -0.511 0.000 2.533 30 I HA 0.232 4.401 4.170 -0.001 0.000 0.290 30 I C -0.785 175.076 176.117 -0.426 0.000 1.056 30 I CA -0.704 60.342 61.300 -0.425 0.000 1.057 30 I CB 1.655 39.425 38.000 -0.383 0.000 1.240 30 I HN -0.010 nan 8.210 nan 0.000 0.423 31 H N 5.621 124.611 119.070 -0.133 0.000 2.552 31 H HA 0.232 4.787 4.556 -0.002 0.000 0.311 31 H C -0.267 174.735 175.328 -0.544 0.000 1.071 31 H CA -0.454 55.459 56.048 -0.226 0.000 1.307 31 H CB 1.732 31.443 29.762 -0.085 0.000 1.416 31 H HN 0.510 nan 8.280 nan 0.000 0.464 32 Q N 0.912 120.014 119.800 -1.164 0.000 2.330 32 Q HA 0.039 4.378 4.340 -0.001 0.000 0.279 32 Q C 0.899 176.525 176.000 -0.624 0.000 1.024 32 Q CA 1.138 56.269 55.803 -1.120 0.000 0.900 32 Q CB 0.685 28.222 28.738 -2.002 0.000 1.221 32 Q HN 1.091 nan 8.270 nan 0.000 0.396 33 G N 3.392 111.982 108.800 -0.350 0.000 2.212 33 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.266 33 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.266 33 G C 0.237 175.061 174.900 -0.125 0.000 0.978 33 G CA 0.662 45.648 45.100 -0.191 0.000 0.632 33 G HN 0.586 nan 8.290 nan 0.000 0.537 34 E N 0.503 120.626 120.200 -0.128 0.000 2.392 34 E HA 0.522 4.872 4.350 -0.001 0.000 0.256 34 E C 0.807 177.381 176.600 -0.044 0.000 1.145 34 E CA -0.267 56.094 56.400 -0.065 0.000 0.929 34 E CB 0.363 30.046 29.700 -0.028 0.000 0.998 34 E HN 0.362 nan 8.360 nan 0.000 0.442 35 K N 0.548 120.932 120.400 -0.027 0.000 2.326 35 K HA 0.359 4.679 4.320 -0.001 0.000 0.275 35 K C -1.178 175.410 176.600 -0.019 0.000 1.018 35 K CA -0.184 56.095 56.287 -0.013 0.000 0.962 35 K CB 0.582 33.076 32.500 -0.010 0.000 0.953 35 K HN 0.459 nan 8.250 nan 0.000 0.475 36 A N 3.892 126.715 122.820 0.004 0.000 2.288 36 A HA 0.304 4.623 4.320 -0.001 0.000 0.320 36 A C -0.433 177.046 177.584 -0.174 0.000 1.217 36 A CA -0.473 51.543 52.037 -0.035 0.000 0.840 36 A CB 0.667 19.736 19.000 0.114 0.000 1.179 36 A HN 0.990 nan 8.150 nan 0.000 0.504 37 E N 0.691 120.564 120.200 -0.544 0.000 2.703 37 E HA 0.105 4.454 4.350 -0.001 0.000 0.214 37 E C -0.504 175.424 176.600 -1.120 0.000 0.944 37 E CA 0.184 56.149 56.400 -0.725 0.000 1.299 37 E CB 1.240 30.790 29.700 -0.250 0.000 1.189 37 E HN 0.625 nan 8.360 nan 0.000 0.597 38 T N 0.880 114.815 114.554 -1.031 0.000 2.924 38 T HA 0.591 4.940 4.350 -0.001 0.000 0.291 38 T C -1.265 173.158 174.700 -0.462 0.000 1.045 38 T CA -0.593 61.103 62.100 -0.672 0.000 1.015 38 T CB 2.092 70.689 68.868 -0.451 0.000 1.103 38 T HN -0.052 nan 8.240 nan 0.000 0.496 39 L N 2.043 123.128 121.223 -0.231 0.000 2.365 39 L HA 0.685 5.024 4.340 -0.001 0.000 0.273 39 L C -1.818 174.994 176.870 -0.097 0.000 1.000 39 L CA -0.569 54.295 54.840 0.039 0.000 0.819 39 L CB 1.076 43.125 42.059 -0.018 0.000 1.284 39 L HN 0.589 nan 8.230 nan 0.000 0.418 40 Y N 3.635 124.024 120.300 0.148 0.000 2.528 40 Y HA 0.554 5.104 4.550 -0.001 0.000 0.335 40 Y C -1.127 174.935 175.900 0.270 0.000 1.093 40 Y CA -0.454 57.744 58.100 0.164 0.000 1.134 40 Y CB 1.653 40.145 38.460 0.054 0.000 1.253 40 Y HN 0.540 nan 8.280 nan 0.000 0.478 41 Y N 2.250 122.684 120.300 0.223 0.000 2.354 41 Y HA 0.558 5.107 4.550 -0.002 0.000 0.330 41 Y C -1.266 174.665 175.900 0.051 0.000 1.011 41 Y CA -1.207 56.915 58.100 0.037 0.000 1.099 41 Y CB 0.949 39.461 38.460 0.087 0.000 1.179 41 Y HN 0.507 nan 8.280 nan 0.000 0.442 42 I N 7.465 127.787 120.570 -0.412 0.000 2.322 42 I HA 0.119 4.288 4.170 -0.001 0.000 0.292 42 I C 0.431 176.442 176.117 -0.176 0.000 1.060 42 I CA -0.280 60.907 61.300 -0.189 0.000 1.309 42 I CB 1.126 39.014 38.000 -0.186 0.000 1.415 42 I HN 0.590 nan 8.210 nan 0.000 0.492 43 V N 5.358 125.330 119.914 0.096 0.000 2.788 43 V HA 0.034 4.153 4.120 -0.001 0.000 0.251 43 V C 0.676 176.821 176.094 0.086 0.000 1.068 43 V CA 1.117 63.522 62.300 0.175 0.000 1.090 43 V CB -0.493 31.453 31.823 0.205 0.000 0.710 43 V HN 0.815 nan 8.190 nan 0.000 0.467 44 K N -1.259 119.172 120.400 0.052 0.000 2.622 44 K HA 0.488 4.807 4.320 -0.001 0.000 0.273 44 K C -0.529 176.085 176.600 0.024 0.000 0.957 44 K CA 0.240 56.547 56.287 0.032 0.000 0.861 44 K CB 1.528 34.055 32.500 0.045 0.000 1.405 44 K HN 0.365 nan 8.250 nan 0.000 0.406 45 G N 0.954 109.756 108.800 0.003 0.000 2.498 45 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.651 45 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.651 45 G C -1.486 173.395 174.900 -0.032 0.000 1.284 45 G CA -0.425 44.672 45.100 -0.005 0.000 0.950 45 G HN 0.609 nan 8.290 nan 0.000 0.511 46 S N -1.160 114.514 115.700 -0.043 0.000 2.541 46 S HA 0.845 5.314 4.470 -0.001 0.000 0.280 46 S C 0.070 174.639 174.600 -0.052 0.000 1.112 46 S CA -0.026 58.136 58.200 -0.062 0.000 0.925 46 S CB 1.853 64.988 63.200 -0.108 0.000 1.067 46 S HN 2.090 nan 8.310 nan 0.000 0.479 47 V N -0.495 119.403 119.914 -0.026 0.000 3.074 47 V HA 1.062 5.181 4.120 -0.001 0.000 0.314 47 V C -0.782 175.378 176.094 0.111 0.000 1.117 47 V CA -1.090 61.206 62.300 -0.006 0.000 1.014 47 V CB 1.554 33.337 31.823 -0.067 0.000 1.057 47 V HN 1.105 nan 8.190 nan 0.000 0.438 48 A N 2.207 125.092 122.820 0.109 0.000 2.343 48 A HA 0.805 5.124 4.320 -0.001 0.000 0.308 48 A C -0.716 176.894 177.584 0.044 0.000 1.092 48 A CA -0.627 51.511 52.037 0.169 0.000 0.751 48 A CB 1.516 20.654 19.000 0.231 0.000 1.203 48 A HN 1.339 nan 8.150 nan 0.000 0.452 49 V N 3.619 123.537 119.914 0.006 0.000 2.461 49 V HA 0.514 4.633 4.120 -0.001 0.000 0.275 49 V C -0.144 175.953 176.094 0.006 0.000 1.047 49 V CA 0.058 62.357 62.300 -0.002 0.000 0.955 49 V CB 0.340 32.151 31.823 -0.020 0.000 0.988 49 V HN 0.846 nan 8.190 nan 0.000 0.471 50 L N 4.916 126.184 121.223 0.075 0.000 2.424 50 L HA 0.874 5.213 4.340 -0.001 0.000 0.258 50 L C -0.629 176.372 176.870 0.218 0.000 0.995 50 L CA -0.842 54.047 54.840 0.081 0.000 0.821 50 L CB 2.023 44.098 42.059 0.027 0.000 1.383 50 L HN 0.577 nan 8.230 nan 0.000 0.410 51 I N -1.310 119.349 120.570 0.149 0.000 2.797 51 I HA 0.780 4.949 4.170 -0.001 0.000 0.307 51 I C -0.667 175.531 176.117 0.135 0.000 1.033 51 I CA -0.818 60.609 61.300 0.212 0.000 1.071 51 I CB 2.009 40.075 38.000 0.109 0.000 1.255 51 I HN 0.657 nan 8.210 nan 0.000 0.445 52 K N 1.294 121.800 120.400 0.176 0.000 2.395 52 K HA 0.476 4.795 4.320 -0.001 0.000 0.245 52 K C -1.577 175.064 176.600 0.067 0.000 1.017 52 K CA -0.876 55.449 56.287 0.064 0.000 0.852 52 K CB 1.755 34.253 32.500 -0.003 0.000 1.311 52 K HN 0.802 nan 8.250 nan 0.000 0.452 53 D N -0.342 120.073 120.400 0.025 0.000 2.392 53 D HA 0.029 4.669 4.640 -0.001 0.000 0.246 53 D C 0.862 177.175 176.300 0.022 0.000 1.013 53 D CA -0.584 53.430 54.000 0.024 0.000 0.993 53 D CB 0.734 41.538 40.800 0.007 0.000 1.219 53 D HN 0.552 nan 8.370 nan 0.000 0.538 54 E N 1.032 121.246 120.200 0.023 0.000 2.086 54 E HA -0.341 4.008 4.350 -0.001 0.000 0.205 54 E C 1.170 177.775 176.600 0.007 0.000 1.027 54 E CA 1.590 58.003 56.400 0.021 0.000 0.830 54 E CB -0.705 29.005 29.700 0.016 0.000 0.751 54 E HN 0.555 nan 8.360 nan 0.000 0.456 55 E N 0.415 120.614 120.200 -0.002 0.000 2.267 55 E HA -0.038 4.311 4.350 -0.001 0.000 0.197 55 E C 1.312 177.898 176.600 -0.023 0.000 0.998 55 E CA 1.605 57.998 56.400 -0.011 0.000 0.830 55 E CB -0.548 29.144 29.700 -0.014 0.000 0.751 55 E HN 0.649 nan 8.360 nan 0.000 0.491 56 G N -0.203 108.581 108.800 -0.028 0.000 2.176 56 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.232 56 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.232 56 G C 0.086 174.941 174.900 -0.076 0.000 0.986 56 G CA 0.075 45.139 45.100 -0.060 0.000 0.643 56 G HN 0.225 nan 8.290 nan 0.000 0.522 57 K N 1.007 121.376 120.400 -0.051 0.000 2.401 57 K HA 0.351 4.670 4.320 -0.001 0.000 0.278 57 K C 0.485 177.050 176.600 -0.058 0.000 1.018 57 K CA 0.286 56.542 56.287 -0.051 0.000 0.981 57 K CB 0.607 33.087 32.500 -0.033 0.000 0.933 57 K HN 0.487 nan 8.250 nan 0.000 0.477 58 E N 1.542 121.701 120.200 -0.068 0.000 2.250 58 E HA 0.353 4.702 4.350 -0.001 0.000 0.265 58 E C -0.456 176.117 176.600 -0.045 0.000 1.033 58 E CA -0.670 55.688 56.400 -0.069 0.000 0.888 58 E CB 1.164 30.806 29.700 -0.097 0.000 1.151 58 E HN 0.161 nan 8.360 nan 0.000 0.412 59 M N 2.667 122.246 119.600 -0.036 0.000 2.164 59 M HA 0.318 4.797 4.480 -0.001 0.000 0.260 59 M C -1.578 174.693 176.300 -0.048 0.000 0.974 59 M CA -0.395 54.883 55.300 -0.037 0.000 1.020 59 M CB 1.179 33.766 32.600 -0.023 0.000 1.903 59 M HN 0.524 nan 8.290 nan 0.000 0.469 60 I N 4.865 125.384 120.570 -0.085 0.000 2.421 60 I HA 0.007 4.176 4.170 -0.001 0.000 0.291 60 I C 1.267 177.287 176.117 -0.162 0.000 1.089 60 I CA 0.018 61.232 61.300 -0.144 0.000 1.354 60 I CB 0.636 38.492 38.000 -0.241 0.000 1.413 60 I HN 0.683 nan 8.210 nan 0.000 0.513 61 L N 4.578 125.728 121.223 -0.122 0.000 2.313 61 L HA 0.032 4.371 4.340 -0.001 0.000 0.214 61 L C 0.901 177.690 176.870 -0.136 0.000 1.119 61 L CA 0.684 55.465 54.840 -0.099 0.000 0.809 61 L CB 0.014 42.042 42.059 -0.052 0.000 0.933 61 L HN 0.803 nan 8.230 nan 0.000 0.449 62 S N -2.883 112.689 115.700 -0.214 0.000 2.707 62 S HA 0.300 4.769 4.470 -0.001 0.000 0.270 62 S C -1.820 172.620 174.600 -0.266 0.000 1.031 62 S CA -0.782 57.282 58.200 -0.227 0.000 0.866 62 S CB 0.397 63.546 63.200 -0.086 0.000 1.114 62 S HN -0.074 nan 8.310 nan 0.000 0.465 63 Y N 0.626 120.916 120.300 -0.018 0.000 2.587 63 Y HA 0.862 5.412 4.550 -0.001 0.000 0.337 63 Y C 0.098 175.979 175.900 -0.031 0.000 1.065 63 Y CA -1.140 56.944 58.100 -0.026 0.000 1.126 63 Y CB 1.491 39.937 38.460 -0.023 0.000 1.279 63 Y HN 0.749 nan 8.280 nan 0.000 0.489 64 L N 1.791 123.103 121.223 0.147 0.000 2.466 64 L HA 0.510 4.849 4.340 -0.001 0.000 0.258 64 L C -1.015 175.852 176.870 -0.004 0.000 0.973 64 L CA -0.808 54.057 54.840 0.042 0.000 0.826 64 L CB 2.568 44.629 42.059 0.004 0.000 1.372 64 L HN 0.697 nan 8.230 nan 0.000 0.409 65 N N 0.234 118.909 118.700 -0.042 0.000 3.343 65 N HA 0.331 5.070 4.740 -0.001 0.000 0.330 65 N C -1.291 174.151 175.510 -0.113 0.000 1.560 65 N CA -0.927 52.084 53.050 -0.064 0.000 0.752 65 N CB 0.539 39.001 38.487 -0.042 0.000 1.863 65 N HN 0.424 nan 8.380 nan 0.000 0.636 66 Q N 0.006 119.753 119.800 -0.089 0.000 2.342 66 Q HA 0.230 4.569 4.340 -0.001 0.000 0.330 66 Q C 1.178 177.079 176.000 -0.166 0.000 1.117 66 Q CA 2.083 57.824 55.803 -0.103 0.000 1.010 66 Q CB -0.335 28.384 28.738 -0.031 0.000 1.204 66 Q HN 0.937 nan 8.270 nan 0.000 0.400 67 G N 1.752 110.364 108.800 -0.314 0.000 2.284 67 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.230 67 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.230 67 G C -0.292 174.246 174.900 -0.603 0.000 1.021 67 G CA 0.005 44.900 45.100 -0.341 0.000 0.619 67 G HN 0.614 nan 8.290 nan 0.000 0.510 68 D N 0.569 120.663 120.400 -0.510 0.000 2.302 68 D HA 0.543 5.182 4.640 -0.001 0.000 0.248 68 D C 0.138 176.154 176.300 -0.473 0.000 1.094 68 D CA 0.027 53.806 54.000 -0.369 0.000 0.897 68 D CB 0.653 41.361 40.800 -0.153 0.000 1.200 68 D HN 0.134 nan 8.370 nan 0.000 0.429 69 F N 1.094 120.987 119.950 -0.096 0.000 2.385 69 F HA 0.414 4.940 4.527 -0.001 0.000 0.336 69 F C 0.729 176.547 175.800 0.030 0.000 1.100 69 F CA -0.449 57.562 58.000 0.018 0.000 1.116 69 F CB 0.856 39.895 39.000 0.065 0.000 1.166 69 F HN 0.022 nan 8.300 nan 0.000 0.511 70 I N 0.647 121.393 120.570 0.294 0.000 2.828 70 I HA 0.578 4.748 4.170 -0.001 0.000 0.302 70 I C 0.364 176.646 176.117 0.276 0.000 1.101 70 I CA -1.245 60.166 61.300 0.185 0.000 1.031 70 I CB 1.984 40.007 38.000 0.038 0.000 1.231 70 I HN 0.692 nan 8.210 nan 0.000 0.427 71 G N 2.981 111.893 108.800 0.187 0.000 2.256 71 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.272 71 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.272 71 G C 0.123 175.201 174.900 0.296 0.000 1.076 71 G CA 0.583 45.835 45.100 0.254 0.000 0.882 71 G HN 0.866 nan 8.290 nan 0.000 0.497 72 E N -0.418 119.899 120.200 0.195 0.000 2.290 72 E HA 0.280 4.629 4.350 -0.001 0.000 0.197 72 E C 2.537 179.236 176.600 0.164 0.000 0.948 72 E CA 0.237 56.712 56.400 0.125 0.000 0.895 72 E CB -0.253 29.505 29.700 0.096 0.000 0.865 72 E HN 0.449 nan 8.360 nan 0.000 0.486 73 L N 1.088 122.414 121.223 0.171 0.000 2.081 73 L HA -0.092 4.248 4.340 -0.001 0.000 0.212 73 L C 1.870 178.851 176.870 0.185 0.000 1.080 73 L CA 1.440 56.383 54.840 0.173 0.000 0.754 73 L CB -0.652 41.462 42.059 0.093 0.000 0.893 73 L HN 0.310 nan 8.230 nan 0.000 0.433 74 G N -0.570 108.331 108.800 0.169 0.000 3.424 74 G HA2 0.194 4.153 3.960 -0.001 0.000 0.263 74 G HA3 0.194 4.153 3.960 -0.001 0.000 0.263 74 G C 0.903 175.813 174.900 0.017 0.000 1.310 74 G CA -0.232 44.970 45.100 0.170 0.000 1.089 74 G HN 0.196 nan 8.290 nan 0.000 0.534 75 L N -1.839 119.206 121.223 -0.297 0.000 2.664 75 L HA 0.542 4.881 4.340 -0.001 0.000 0.233 75 L C 0.687 177.043 176.870 -0.856 0.000 1.113 75 L CA 0.370 54.593 54.840 -1.028 0.000 0.896 75 L CB 0.039 41.364 42.059 -1.222 0.000 1.163 75 L HN 0.110 nan 8.230 nan 0.000 0.497 76 F N -0.071 119.774 119.950 -0.175 0.000 2.654 76 F HA 0.451 4.978 4.527 -0.001 0.000 0.303 76 F C 0.381 176.145 175.800 -0.060 0.000 1.099 76 F CA -0.444 57.494 58.000 -0.103 0.000 1.270 76 F CB 0.263 39.218 39.000 -0.075 0.000 1.024 76 F HN 0.078 nan 8.300 nan 0.000 0.548 77 E N 0.774 121.009 120.200 0.058 0.000 2.397 77 E HA 0.134 4.483 4.350 -0.001 0.000 0.293 77 E C -0.910 175.716 176.600 0.043 0.000 0.930 77 E CA -0.551 55.881 56.400 0.055 0.000 0.793 77 E CB 1.125 30.867 29.700 0.070 0.000 1.259 77 E HN -0.103 nan 8.360 nan 0.000 0.406 78 E N 1.711 121.933 120.200 0.036 0.000 2.608 78 E HA 0.116 4.466 4.350 -0.001 0.000 0.259 78 E C 0.729 177.356 176.600 0.044 0.000 0.951 78 E CA 1.596 58.021 56.400 0.042 0.000 0.945 78 E CB 0.729 30.448 29.700 0.031 0.000 0.916 78 E HN 0.876 nan 8.360 nan 0.000 0.477 79 G N 2.947 111.779 108.800 0.053 0.000 2.182 79 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.248 79 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.248 79 G C 0.105 175.032 174.900 0.046 0.000 1.042 79 G CA -0.164 44.961 45.100 0.042 0.000 0.775 79 G HN 0.385 nan 8.290 nan 0.000 0.501 80 Q N 0.156 119.998 119.800 0.070 0.000 2.340 80 Q HA 0.442 4.781 4.340 -0.001 0.000 0.249 80 Q C 0.529 176.563 176.000 0.057 0.000 0.957 80 Q CA 0.291 56.136 55.803 0.071 0.000 0.882 80 Q CB 1.094 29.894 28.738 0.105 0.000 1.235 80 Q HN 0.708 nan 8.270 nan 0.000 0.439 81 E N 1.295 121.512 120.200 0.028 0.000 2.221 81 E HA 0.327 4.676 4.350 -0.001 0.000 0.268 81 E C -0.549 176.040 176.600 -0.017 0.000 0.933 81 E CA -0.980 55.418 56.400 -0.003 0.000 0.809 81 E CB 1.263 30.947 29.700 -0.026 0.000 1.190 81 E HN 0.155 nan 8.360 nan 0.000 0.406 82 R N 1.037 121.504 120.500 -0.054 0.000 2.522 82 R HA -0.002 4.337 4.340 -0.001 0.000 0.284 82 R C 0.929 177.152 176.300 -0.128 0.000 1.032 82 R CA 0.205 56.253 56.100 -0.086 0.000 1.049 82 R CB 0.320 30.536 30.300 -0.139 0.000 0.956 82 R HN 0.675 nan 8.270 nan 0.000 0.422 83 S N 0.796 116.441 115.700 -0.091 0.000 2.470 83 S HA 0.172 4.641 4.470 -0.001 0.000 0.225 83 S C 0.812 175.339 174.600 -0.121 0.000 1.006 83 S CA 0.338 58.488 58.200 -0.084 0.000 0.934 83 S CB 0.359 63.538 63.200 -0.035 0.000 0.778 83 S HN 0.735 nan 8.310 nan 0.000 0.517 84 A N -0.273 122.447 122.820 -0.168 0.000 2.581 84 A HA 0.635 4.954 4.320 -0.001 0.000 0.290 84 A C -1.916 175.513 177.584 -0.259 0.000 1.119 84 A CA -1.196 50.745 52.037 -0.160 0.000 0.670 84 A CB 0.079 19.073 19.000 -0.010 0.000 1.280 84 A HN 0.363 nan 8.150 nan 0.000 0.425 85 W N -0.134 121.124 121.300 -0.069 0.000 2.381 85 W HA 0.573 5.232 4.660 -0.002 0.000 0.329 85 W C -0.388 176.049 176.519 -0.137 0.000 1.157 85 W CA -0.429 56.851 57.345 -0.108 0.000 1.240 85 W CB 1.184 30.592 29.460 -0.087 0.000 1.199 85 W HN 0.346 nan 8.180 nan 0.000 0.579 86 V N 3.302 123.220 119.914 0.007 0.000 2.443 86 V HA 0.480 4.599 4.120 -0.001 0.000 0.293 86 V C -0.183 175.841 176.094 -0.116 0.000 1.021 86 V CA -1.283 60.963 62.300 -0.090 0.000 0.848 86 V CB 1.127 32.815 31.823 -0.225 0.000 0.998 86 V HN 0.577 nan 8.190 nan 0.000 0.424 87 R N 2.963 123.425 120.500 -0.062 0.000 2.711 87 R HA 0.817 5.156 4.340 -0.001 0.000 0.284 87 R C -0.189 176.074 176.300 -0.062 0.000 0.968 87 R CA -0.532 55.531 56.100 -0.061 0.000 0.924 87 R CB 1.886 32.173 30.300 -0.022 0.000 1.162 87 R HN 0.810 nan 8.270 nan 0.000 0.465 88 A N 3.516 126.298 122.820 -0.063 0.000 2.404 88 A HA 0.149 4.468 4.320 -0.001 0.000 0.273 88 A C 0.627 178.199 177.584 -0.020 0.000 1.144 88 A CA -0.303 51.707 52.037 -0.044 0.000 0.806 88 A CB 0.783 19.776 19.000 -0.012 0.000 1.080 88 A HN 0.748 nan 8.150 nan 0.000 0.509 89 K N 1.062 121.444 120.400 -0.030 0.000 2.076 89 K HA -0.014 4.305 4.320 -0.001 0.000 0.204 89 K C 1.000 177.570 176.600 -0.049 0.000 1.051 89 K CA 2.001 58.258 56.287 -0.051 0.000 0.949 89 K CB -0.097 32.329 32.500 -0.124 0.000 0.726 89 K HN 0.924 nan 8.250 nan 0.000 0.443 90 T N -3.499 111.032 114.554 -0.038 0.000 2.831 90 T HA 0.679 5.028 4.350 -0.001 0.000 0.287 90 T C -0.645 174.061 174.700 0.009 0.000 1.070 90 T CA -0.676 61.412 62.100 -0.021 0.000 1.010 90 T CB 1.426 70.275 68.868 -0.032 0.000 1.264 90 T HN 0.094 nan 8.240 nan 0.000 0.532 91 A N -0.017 122.816 122.820 0.021 0.000 2.520 91 A HA 0.526 4.845 4.320 -0.001 0.000 0.245 91 A C 0.336 177.957 177.584 0.061 0.000 1.072 91 A CA -0.446 51.620 52.037 0.049 0.000 0.761 91 A CB -1.121 17.903 19.000 0.039 0.000 1.004 91 A HN 0.959 nan 8.150 nan 0.000 0.499 92 C N 1.110 120.477 119.300 0.111 0.000 2.779 92 C HA 0.725 5.184 4.460 -0.001 0.000 0.314 92 C C 0.111 175.212 174.990 0.185 0.000 1.231 92 C CA -0.528 58.567 59.018 0.128 0.000 1.652 92 C CB 1.648 29.454 27.740 0.111 0.000 2.198 92 C HN 0.929 nan 8.230 nan 0.000 0.483 93 E N 1.082 121.379 120.200 0.161 0.000 2.220 93 E HA 0.634 4.983 4.350 -0.001 0.000 0.256 93 E C -1.745 174.980 176.600 0.207 0.000 0.881 93 E CA -0.121 56.384 56.400 0.175 0.000 0.766 93 E CB 1.337 31.106 29.700 0.115 0.000 1.187 93 E HN 0.500 nan 8.360 nan 0.000 0.419 94 V N 2.897 122.991 119.914 0.301 0.000 2.531 94 V HA 0.574 4.693 4.120 -0.001 0.000 0.301 94 V C -0.020 176.267 176.094 0.322 0.000 1.034 94 V CA -0.831 61.657 62.300 0.313 0.000 0.865 94 V CB 1.562 33.608 31.823 0.371 0.000 0.995 94 V HN 0.810 nan 8.190 nan 0.000 0.424 95 A N 4.419 127.412 122.820 0.289 0.000 2.388 95 A HA 0.712 5.031 4.320 -0.001 0.000 0.257 95 A C -0.041 177.629 177.584 0.143 0.000 1.095 95 A CA -0.214 51.944 52.037 0.201 0.000 0.791 95 A CB 0.333 19.439 19.000 0.177 0.000 1.029 95 A HN 0.873 nan 8.150 nan 0.000 0.489 96 E N 0.322 120.545 120.200 0.038 0.000 2.317 96 E HA 0.703 5.052 4.350 -0.001 0.000 0.270 96 E C -1.319 175.165 176.600 -0.193 0.000 0.885 96 E CA -0.496 55.810 56.400 -0.156 0.000 0.760 96 E CB 2.642 32.231 29.700 -0.185 0.000 1.227 96 E HN 0.638 nan 8.360 nan 0.000 0.434 97 I N 0.771 121.199 120.570 -0.238 0.000 2.787 97 I HA 0.225 4.394 4.170 -0.001 0.000 0.294 97 I C -0.723 175.305 176.117 -0.149 0.000 1.365 97 I CA -0.468 60.712 61.300 -0.200 0.000 1.029 97 I CB 1.910 39.820 38.000 -0.149 0.000 1.313 97 I HN 0.686 nan 8.210 nan 0.000 0.431 98 S N 5.603 121.229 115.700 -0.123 0.000 2.576 98 S HA 0.124 4.594 4.470 -0.001 0.000 0.272 98 S C 0.849 175.508 174.600 0.098 0.000 1.352 98 S CA 0.059 58.214 58.200 -0.075 0.000 1.021 98 S CB 0.589 63.756 63.200 -0.055 0.000 0.887 98 S HN 0.621 nan 8.310 nan 0.000 0.542 99 Y N 2.101 122.382 120.300 -0.032 0.000 2.089 99 Y HA -0.076 4.474 4.550 -0.002 0.000 0.282 99 Y C 2.558 178.488 175.900 0.051 0.000 1.139 99 Y CA 1.588 59.688 58.100 0.000 0.000 1.123 99 Y CB -1.206 37.233 38.460 -0.036 0.000 0.980 99 Y HN 0.911 nan 8.280 nan 0.000 0.493 100 K N 0.586 121.103 120.400 0.195 0.000 2.032 100 K HA -0.344 3.975 4.320 -0.001 0.000 0.218 100 K C 2.259 178.909 176.600 0.084 0.000 1.054 100 K CA 2.538 58.885 56.287 0.101 0.000 0.941 100 K CB -0.225 32.311 32.500 0.061 0.000 0.720 100 K HN 0.095 nan 8.250 nan 0.000 0.449 101 K N 0.009 120.455 120.400 0.077 0.000 2.001 101 K HA -0.209 4.110 4.320 -0.001 0.000 0.214 101 K C 1.948 178.601 176.600 0.088 0.000 1.050 101 K CA 2.010 58.329 56.287 0.053 0.000 0.934 101 K CB -0.644 31.864 32.500 0.014 0.000 0.718 101 K HN 0.237 nan 8.250 nan 0.000 0.443 102 F N 1.792 121.737 119.950 -0.007 0.000 2.063 102 F HA -0.285 4.241 4.527 -0.002 0.000 0.298 102 F C 2.045 177.838 175.800 -0.012 0.000 1.109 102 F CA 1.945 59.956 58.000 0.018 0.000 1.212 102 F CB -0.300 38.750 39.000 0.083 0.000 0.973 102 F HN 0.047 nan 8.300 nan 0.000 0.480 103 R N 0.011 120.543 120.500 0.053 0.000 2.134 103 R HA -0.279 4.060 4.340 -0.001 0.000 0.248 103 R C 2.179 178.403 176.300 -0.128 0.000 1.143 103 R CA 2.346 58.395 56.100 -0.086 0.000 0.957 103 R CB -0.918 29.367 30.300 -0.026 0.000 0.867 103 R HN 0.531 nan 8.270 nan 0.000 0.441 104 Q N 0.514 120.275 119.800 -0.065 0.000 2.002 104 Q HA -0.169 4.170 4.340 -0.001 0.000 0.204 104 Q C 2.401 178.372 176.000 -0.049 0.000 0.988 104 Q CA 1.618 57.397 55.803 -0.039 0.000 0.843 104 Q CB -0.370 28.367 28.738 -0.002 0.000 0.908 104 Q HN 0.352 nan 8.270 nan 0.000 0.420 105 L N 0.533 121.691 121.223 -0.108 0.000 2.054 105 L HA -0.301 4.038 4.340 -0.001 0.000 0.220 105 L C 2.469 179.367 176.870 0.047 0.000 1.081 105 L CA 1.384 56.205 54.840 -0.032 0.000 0.780 105 L CB -0.946 40.891 42.059 -0.371 0.000 0.893 105 L HN 0.313 nan 8.230 nan 0.000 0.438 106 I N -0.468 119.968 120.570 -0.224 0.000 2.087 106 I HA -0.384 3.785 4.170 -0.001 0.000 0.240 106 I C 2.817 178.894 176.117 -0.066 0.000 1.054 106 I CA 1.655 62.840 61.300 -0.192 0.000 1.311 106 I CB -0.531 37.307 38.000 -0.271 0.000 1.024 106 I HN 0.394 nan 8.210 nan 0.000 0.402 107 Q N 0.103 119.870 119.800 -0.055 0.000 2.077 107 Q HA -0.242 4.097 4.340 -0.001 0.000 0.206 107 Q C 2.406 178.399 176.000 -0.011 0.000 0.989 107 Q CA 2.255 58.042 55.803 -0.027 0.000 0.853 107 Q CB -0.532 28.195 28.738 -0.017 0.000 0.907 107 Q HN 0.645 nan 8.270 nan 0.000 0.418 108 V N -0.777 119.152 119.914 0.025 0.000 2.719 108 V HA 0.012 4.131 4.120 -0.001 0.000 0.252 108 V C 0.125 176.174 176.094 -0.074 0.000 1.065 108 V CA 1.252 63.550 62.300 -0.003 0.000 1.086 108 V CB 0.082 31.936 31.823 0.053 0.000 0.700 108 V HN 0.248 nan 8.190 nan 0.000 0.467 109 N N 0.564 119.257 118.700 -0.012 0.000 2.594 109 N HA 0.432 5.171 4.740 -0.001 0.000 0.280 109 N C -2.306 173.200 175.510 -0.007 0.000 1.156 109 N CA -1.517 51.500 53.050 -0.054 0.000 0.831 109 N CB 2.002 40.414 38.487 -0.125 0.000 1.379 109 N HN 0.104 nan 8.380 nan 0.000 0.536 110 P HA 0.056 nan 4.420 nan 0.000 0.245 110 P C -0.182 177.110 177.300 -0.014 0.000 1.212 110 P CA 0.499 63.581 63.100 -0.029 0.000 0.774 110 P CB 0.634 32.318 31.700 -0.026 0.000 0.999 111 D N 0.033 120.433 120.400 0.000 0.000 2.137 111 D HA -0.089 4.550 4.640 -0.001 0.000 0.202 111 D C 1.903 178.223 176.300 0.034 0.000 0.970 111 D CA 0.624 54.636 54.000 0.020 0.000 0.837 111 D CB -0.349 40.469 40.800 0.029 0.000 0.981 111 D HN 0.114 nan 8.370 nan 0.000 0.475 112 I N 2.074 122.666 120.570 0.038 0.000 2.163 112 I HA -0.215 3.954 4.170 -0.001 0.000 0.243 112 I C 2.121 178.220 176.117 -0.030 0.000 1.085 112 I CA 0.807 62.114 61.300 0.012 0.000 1.347 112 I CB -0.438 37.547 38.000 -0.026 0.000 1.044 112 I HN -0.011 nan 8.210 nan 0.000 0.408 113 L N -0.325 120.856 121.223 -0.069 0.000 2.127 113 L HA -0.223 4.116 4.340 -0.001 0.000 0.211 113 L C 2.316 179.195 176.870 0.014 0.000 1.089 113 L CA 2.105 56.930 54.840 -0.026 0.000 0.757 113 L CB -0.858 41.175 42.059 -0.042 0.000 0.899 113 L HN 0.345 nan 8.230 nan 0.000 0.434 114 M N 0.227 119.834 119.600 0.013 0.000 2.064 114 M HA -0.151 4.328 4.480 -0.001 0.000 0.260 114 M C 2.293 178.616 176.300 0.038 0.000 1.073 114 M CA 1.646 56.960 55.300 0.024 0.000 1.124 114 M CB -0.548 32.065 32.600 0.023 0.000 1.326 114 M HN 0.102 nan 8.290 nan 0.000 0.410 115 R N 0.003 120.538 120.500 0.059 0.000 2.139 115 R HA -0.178 4.162 4.340 -0.001 0.000 0.243 115 R C 2.343 178.720 176.300 0.128 0.000 1.145 115 R CA 1.620 57.792 56.100 0.119 0.000 0.976 115 R CB -1.350 29.062 30.300 0.186 0.000 0.866 115 R HN 0.493 nan 8.270 nan 0.000 0.449 116 L N 0.329 121.534 121.223 -0.031 0.000 2.007 116 L HA -0.143 4.196 4.340 -0.001 0.000 0.205 116 L C 2.163 179.029 176.870 -0.007 0.000 1.073 116 L CA 1.347 56.068 54.840 -0.198 0.000 0.744 116 L CB -0.321 41.499 42.059 -0.397 0.000 0.898 116 L HN 0.118 nan 8.230 nan 0.000 0.435 117 S N 0.158 115.866 115.700 0.014 0.000 2.392 117 S HA -0.264 4.206 4.470 -0.001 0.000 0.232 117 S C 2.003 176.613 174.600 0.017 0.000 1.041 117 S CA 1.299 59.506 58.200 0.011 0.000 1.026 117 S CB -0.440 62.763 63.200 0.005 0.000 0.845 117 S HN 0.631 nan 8.310 nan 0.000 0.465 118 A N 1.265 124.110 122.820 0.041 0.000 1.877 118 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 118 A C 2.128 179.746 177.584 0.058 0.000 1.186 118 A CA 1.533 53.599 52.037 0.048 0.000 0.620 118 A CB -0.684 18.356 19.000 0.066 0.000 0.822 118 A HN 0.538 nan 8.150 nan 0.000 0.443 119 Q N -1.039 118.816 119.800 0.092 0.000 2.135 119 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 119 Q C 2.249 178.290 176.000 0.068 0.000 0.981 119 Q CA 1.753 57.620 55.803 0.106 0.000 0.856 119 Q CB -0.289 28.567 28.738 0.196 0.000 0.902 119 Q HN 0.737 nan 8.270 nan 0.000 0.425 120 M N -0.308 119.321 119.600 0.047 0.000 2.132 120 M HA -0.141 4.339 4.480 -0.001 0.000 0.263 120 M C 2.399 178.700 176.300 0.001 0.000 1.065 120 M CA 1.316 56.626 55.300 0.017 0.000 1.122 120 M CB -0.405 32.183 32.600 -0.019 0.000 1.365 120 M HN 0.211 nan 8.290 nan 0.000 0.411 121 A N 0.612 123.432 122.820 -0.000 0.000 1.865 121 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 121 A C 2.200 179.788 177.584 0.006 0.000 1.191 121 A CA 2.052 54.086 52.037 -0.004 0.000 0.623 121 A CB -0.810 18.190 19.000 -0.000 0.000 0.826 121 A HN 0.443 nan 8.150 nan 0.000 0.444 122 R N -0.626 119.886 120.500 0.020 0.000 2.083 122 R HA -0.139 4.200 4.340 -0.001 0.000 0.237 122 R C 2.488 178.799 176.300 0.017 0.000 1.137 122 R CA 1.717 57.830 56.100 0.022 0.000 0.951 122 R CB -0.233 30.088 30.300 0.034 0.000 0.851 122 R HN 0.550 nan 8.270 nan 0.000 0.434 123 R N 0.009 120.521 120.500 0.019 0.000 2.091 123 R HA -0.160 4.179 4.340 -0.001 0.000 0.238 123 R C 2.268 178.569 176.300 0.001 0.000 1.136 123 R CA 1.369 57.476 56.100 0.012 0.000 0.959 123 R CB -0.530 29.780 30.300 0.017 0.000 0.856 123 R HN 0.170 nan 8.270 nan 0.000 0.437 124 L N 1.606 122.827 121.223 -0.004 0.000 2.079 124 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 124 L C 1.957 178.823 176.870 -0.006 0.000 1.081 124 L CA 1.773 56.606 54.840 -0.011 0.000 0.752 124 L CB -0.478 41.570 42.059 -0.019 0.000 0.896 124 L HN 0.174 nan 8.230 nan 0.000 0.433 125 Q N -1.539 118.261 119.800 0.000 0.000 2.016 125 Q HA -0.162 4.177 4.340 -0.001 0.000 0.200 125 Q C 2.140 178.143 176.000 0.006 0.000 0.978 125 Q CA 2.059 57.865 55.803 0.005 0.000 0.833 125 Q CB -0.256 28.487 28.738 0.009 0.000 0.895 125 Q HN 0.441 nan 8.270 nan 0.000 0.427 126 V N 0.532 120.448 119.914 0.005 0.000 2.332 126 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 126 V C 2.131 178.221 176.094 -0.006 0.000 1.055 126 V CA 2.212 64.513 62.300 0.002 0.000 1.038 126 V CB -0.995 30.828 31.823 0.001 0.000 0.651 126 V HN 0.443 nan 8.190 nan 0.000 0.450 127 T N -0.233 114.314 114.554 -0.011 0.000 2.821 127 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 127 T C 2.125 176.815 174.700 -0.017 0.000 1.046 127 T CA 1.627 63.716 62.100 -0.018 0.000 1.139 127 T CB -0.229 68.626 68.868 -0.020 0.000 0.871 127 T HN 0.530 nan 8.240 nan 0.000 0.454 128 S N 1.268 116.962 115.700 -0.010 0.000 2.368 128 S HA -0.120 4.349 4.470 -0.001 0.000 0.224 128 S C 2.049 176.651 174.600 0.003 0.000 1.029 128 S CA 1.113 59.309 58.200 -0.007 0.000 0.988 128 S CB -0.288 62.912 63.200 -0.000 0.000 0.838 128 S HN 0.658 nan 8.310 nan 0.000 0.462 129 E N 1.504 121.711 120.200 0.013 0.000 2.118 129 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 129 E C 2.039 178.652 176.600 0.021 0.000 0.992 129 E CA 1.147 57.565 56.400 0.029 0.000 0.804 129 E CB -0.081 29.634 29.700 0.025 0.000 0.741 129 E HN 0.426 nan 8.360 nan 0.000 0.458 130 K N 0.052 120.451 120.400 -0.001 0.000 2.211 130 K HA -0.079 4.241 4.320 -0.001 0.000 0.203 130 K C 1.921 178.503 176.600 -0.031 0.000 1.050 130 K CA 0.938 57.217 56.287 -0.014 0.000 0.945 130 K CB 0.220 32.703 32.500 -0.028 0.000 0.732 130 K HN 0.052 nan 8.250 nan 0.000 0.451 131 V N 0.567 120.456 119.914 -0.040 0.000 2.358 131 V HA -0.143 3.976 4.120 -0.001 0.000 0.246 131 V C 2.375 178.391 176.094 -0.129 0.000 1.047 131 V CA 2.036 64.290 62.300 -0.078 0.000 1.035 131 V CB -0.765 31.012 31.823 -0.076 0.000 0.658 131 V HN 0.564 nan 8.190 nan 0.000 0.452 132 G N 0.098 108.853 108.800 -0.076 0.000 2.480 132 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.216 132 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.216 132 G C 1.355 176.244 174.900 -0.018 0.000 1.200 132 G CA 1.230 46.283 45.100 -0.077 0.000 0.782 132 G HN 0.593 nan 8.290 nan 0.000 0.554 133 N N 0.080 118.820 118.700 0.066 0.000 2.069 133 N HA -0.172 4.567 4.740 -0.001 0.000 0.196 133 N C 2.230 177.754 175.510 0.024 0.000 1.024 133 N CA 1.391 54.484 53.050 0.071 0.000 0.869 133 N CB -0.241 38.268 38.487 0.036 0.000 1.035 133 N HN 0.288 nan 8.380 nan 0.000 0.434 134 L N 0.317 121.516 121.223 -0.040 0.000 2.044 134 L HA -0.073 4.267 4.340 -0.001 0.000 0.205 134 L C 2.565 179.377 176.870 -0.098 0.000 1.075 134 L CA 1.013 55.819 54.840 -0.057 0.000 0.747 134 L CB -0.467 41.550 42.059 -0.069 0.000 0.903 134 L HN 0.189 nan 8.230 nan 0.000 0.435 135 A N -0.455 122.229 122.820 -0.228 0.000 1.933 135 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 135 A C 1.900 179.328 177.584 -0.260 0.000 1.175 135 A CA 1.634 53.457 52.037 -0.357 0.000 0.628 135 A CB -0.529 18.063 19.000 -0.679 0.000 0.814 135 A HN 0.362 nan 8.150 nan 0.000 0.444 136 F N -1.007 118.938 119.950 -0.007 0.000 2.582 136 F HA 0.391 4.917 4.527 -0.002 0.000 0.290 136 F C 0.670 176.466 175.800 -0.006 0.000 1.115 136 F CA -0.278 57.718 58.000 -0.006 0.000 1.445 136 F CB -0.161 38.836 39.000 -0.005 0.000 1.126 136 F HN -0.047 nan 8.300 nan 0.000 0.574 137 L N 0.232 121.557 121.223 0.170 0.000 2.322 137 L HA 0.398 4.737 4.340 -0.001 0.000 0.269 137 L C -0.603 176.299 176.870 0.055 0.000 1.012 137 L CA -1.363 53.535 54.840 0.097 0.000 0.815 137 L CB 1.311 43.415 42.059 0.075 0.000 1.295 137 L HN -0.074 nan 8.230 nan 0.000 0.438 138 D N 0.032 120.455 120.400 0.039 0.000 2.387 138 D HA 0.204 4.843 4.640 -0.001 0.000 0.251 138 D C 0.975 177.284 176.300 0.015 0.000 1.141 138 D CA -0.729 53.285 54.000 0.023 0.000 0.987 138 D CB 0.955 41.766 40.800 0.019 0.000 1.116 138 D HN 0.150 nan 8.370 nan 0.000 0.491 139 V N 0.590 120.508 119.914 0.007 0.000 2.278 139 V HA -0.328 3.791 4.120 -0.001 0.000 0.251 139 V C 2.370 178.465 176.094 0.003 0.000 1.062 139 V CA 2.659 64.960 62.300 0.002 0.000 1.038 139 V CB -1.192 30.630 31.823 -0.002 0.000 0.646 139 V HN 0.719 nan 8.190 nan 0.000 0.447 140 T N 0.510 115.066 114.554 0.004 0.000 2.635 140 T HA -0.193 4.156 4.350 -0.001 0.000 0.267 140 T C 1.940 176.643 174.700 0.006 0.000 1.040 140 T CA 1.887 63.989 62.100 0.003 0.000 1.156 140 T CB -0.924 67.947 68.868 0.004 0.000 0.863 140 T HN 0.655 nan 8.240 nan 0.000 0.430 141 G N 1.661 110.468 108.800 0.011 0.000 2.469 141 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.219 141 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.219 141 G C 1.742 176.651 174.900 0.015 0.000 1.150 141 G CA 0.548 45.657 45.100 0.015 0.000 0.763 141 G HN 0.423 nan 8.290 nan 0.000 0.561 142 R N -0.021 120.487 120.500 0.014 0.000 2.062 142 R HA 0.097 4.436 4.340 -0.001 0.000 0.231 142 R C 2.631 178.934 176.300 0.005 0.000 1.136 142 R CA 1.007 57.114 56.100 0.011 0.000 0.948 142 R CB -0.672 29.632 30.300 0.006 0.000 0.845 142 R HN 0.357 nan 8.270 nan 0.000 0.430 143 I N 1.364 121.935 120.570 0.001 0.000 2.151 143 I HA -0.330 3.839 4.170 -0.001 0.000 0.243 143 I C 2.750 178.866 176.117 -0.002 0.000 1.080 143 I CA 1.508 62.807 61.300 -0.002 0.000 1.339 143 I CB -0.617 37.379 38.000 -0.006 0.000 1.039 143 I HN 0.211 nan 8.210 nan 0.000 0.409 144 A N 0.104 122.924 122.820 -0.000 0.000 1.873 144 A HA -0.336 3.983 4.320 -0.001 0.000 0.218 144 A C 2.309 179.894 177.584 0.003 0.000 1.193 144 A CA 2.236 54.273 52.037 -0.000 0.000 0.629 144 A CB -0.890 18.112 19.000 0.004 0.000 0.826 144 A HN 0.537 nan 8.150 nan 0.000 0.447 145 Q N -1.068 118.737 119.800 0.008 0.000 2.096 145 Q HA -0.166 4.173 4.340 -0.001 0.000 0.204 145 Q C 2.029 178.036 176.000 0.012 0.000 0.982 145 Q CA 2.113 57.923 55.803 0.011 0.000 0.850 145 Q CB -0.272 28.474 28.738 0.015 0.000 0.901 145 Q HN 0.663 nan 8.270 nan 0.000 0.422 146 T N 1.136 115.696 114.554 0.010 0.000 2.788 146 T HA -0.098 4.251 4.350 -0.001 0.000 0.268 146 T C 1.720 176.430 174.700 0.015 0.000 1.044 146 T CA 0.964 63.073 62.100 0.016 0.000 1.139 146 T CB -0.092 68.784 68.868 0.013 0.000 0.867 146 T HN 0.256 nan 8.240 nan 0.000 0.454 147 L N 0.305 121.530 121.223 0.003 0.000 2.156 147 L HA 0.012 4.351 4.340 -0.001 0.000 0.208 147 L C 2.468 179.334 176.870 -0.007 0.000 1.095 147 L CA 0.522 55.356 54.840 -0.008 0.000 0.770 147 L CB -0.440 41.604 42.059 -0.025 0.000 0.914 147 L HN 0.230 nan 8.230 nan 0.000 0.439 148 L N 0.147 121.370 121.223 0.001 0.000 2.072 148 L HA -0.166 4.173 4.340 -0.001 0.000 0.205 148 L C 2.078 178.955 176.870 0.011 0.000 1.079 148 L CA 1.863 56.706 54.840 0.005 0.000 0.752 148 L CB -1.084 40.980 42.059 0.009 0.000 0.906 148 L HN 0.396 nan 8.230 nan 0.000 0.436 149 N N -0.507 118.204 118.700 0.018 0.000 2.039 149 N HA -0.194 4.545 4.740 -0.001 0.000 0.193 149 N C 1.936 177.462 175.510 0.027 0.000 1.044 149 N CA 0.964 54.029 53.050 0.026 0.000 0.847 149 N CB -0.090 38.418 38.487 0.034 0.000 1.030 149 N HN 0.193 nan 8.380 nan 0.000 0.422 150 L N 1.145 122.386 121.223 0.030 0.000 1.971 150 L HA -0.236 4.103 4.340 -0.001 0.000 0.215 150 L C 2.614 179.487 176.870 0.005 0.000 1.072 150 L CA 1.334 56.188 54.840 0.023 0.000 0.758 150 L CB -0.781 41.291 42.059 0.022 0.000 0.889 150 L HN 0.238 nan 8.230 nan 0.000 0.433 151 A N 0.711 123.530 122.820 -0.002 0.000 2.084 151 A HA -0.225 4.094 4.320 -0.001 0.000 0.221 151 A C 1.838 179.423 177.584 0.002 0.000 1.161 151 A CA 2.049 54.081 52.037 -0.008 0.000 0.653 151 A CB -0.604 18.386 19.000 -0.017 0.000 0.802 151 A HN 0.615 nan 8.150 nan 0.000 0.457 152 K N -0.183 120.222 120.400 0.008 0.000 2.814 152 K HA 0.343 4.662 4.320 -0.001 0.000 0.213 152 K C -0.181 176.427 176.600 0.012 0.000 1.113 152 K CA -0.357 55.937 56.287 0.012 0.000 1.145 152 K CB 0.156 32.665 32.500 0.015 0.000 0.948 152 K HN 0.519 nan 8.250 nan 0.000 0.464 153 Q N 0.751 120.556 119.800 0.008 0.000 2.297 153 Q HA 0.255 4.594 4.340 -0.001 0.000 0.269 153 Q C -1.825 174.175 176.000 0.000 0.000 1.051 153 Q CA -2.545 53.261 55.803 0.005 0.000 0.869 153 Q CB 1.506 30.244 28.738 0.001 0.000 1.346 153 Q HN -0.034 nan 8.270 nan 0.000 0.457 154 P HA -0.234 nan 4.420 nan 0.000 0.217 154 P C 0.365 177.661 177.300 -0.008 0.000 1.148 154 P CA 1.719 64.817 63.100 -0.003 0.000 0.828 154 P CB 0.222 31.919 31.700 -0.005 0.000 0.783 155 D N 0.024 120.413 120.400 -0.018 0.000 2.305 155 D HA 0.061 4.700 4.640 -0.001 0.000 0.206 155 D C 0.931 177.221 176.300 -0.016 0.000 0.974 155 D CA 0.078 54.064 54.000 -0.023 0.000 0.871 155 D CB -1.089 39.684 40.800 -0.044 0.000 0.947 155 D HN 0.125 nan 8.370 nan 0.000 0.516 156 A N 0.117 122.930 122.820 -0.011 0.000 2.547 156 A HA 0.333 4.652 4.320 -0.001 0.000 0.233 156 A C 0.281 177.868 177.584 0.005 0.000 1.067 156 A CA 0.152 52.186 52.037 -0.005 0.000 0.763 156 A CB -0.103 18.896 19.000 -0.002 0.000 1.007 156 A HN 0.250 nan 8.150 nan 0.000 0.506 157 M N 0.406 120.014 119.600 0.014 0.000 2.654 157 M HA 0.357 4.837 4.480 -0.001 0.000 0.310 157 M C 0.535 176.866 176.300 0.052 0.000 1.211 157 M CA -0.059 55.259 55.300 0.030 0.000 0.947 157 M CB 1.799 34.421 32.600 0.036 0.000 1.647 157 M HN 0.686 nan 8.290 nan 0.000 0.481 158 T N -0.030 114.559 114.554 0.059 0.000 2.904 158 T HA 0.335 4.684 4.350 -0.001 0.000 0.290 158 T C -1.218 173.566 174.700 0.140 0.000 1.018 158 T CA -0.031 62.116 62.100 0.078 0.000 1.075 158 T CB 0.186 69.081 68.868 0.046 0.000 0.986 158 T HN 0.645 nan 8.240 nan 0.000 0.523 159 H N 2.058 121.142 119.070 0.023 0.000 3.151 159 H HA 0.258 4.813 4.556 -0.002 0.000 0.333 159 H C -2.045 173.310 175.328 0.045 0.000 1.093 159 H CA -1.293 54.774 56.048 0.032 0.000 1.342 159 H CB 1.677 31.460 29.762 0.036 0.000 1.983 159 H HN 0.316 nan 8.280 nan 0.000 0.503 160 P HA -0.240 nan 4.420 nan 0.000 0.220 160 P C 0.237 177.654 177.300 0.195 0.000 1.155 160 P CA 1.622 64.748 63.100 0.043 0.000 0.880 160 P CB 0.402 32.063 31.700 -0.065 0.000 0.790 161 D N -1.135 119.546 120.400 0.468 0.000 2.339 161 D HA 0.207 4.846 4.640 -0.001 0.000 0.217 161 D C 1.556 178.055 176.300 0.332 0.000 1.050 161 D CA 0.997 55.225 54.000 0.380 0.000 0.856 161 D CB 0.829 41.932 40.800 0.506 0.000 0.922 161 D HN 0.338 nan 8.370 nan 0.000 0.518 162 G N 0.102 109.056 108.800 0.256 0.000 2.553 162 G HA2 0.225 4.184 3.960 -0.001 0.000 0.106 162 G HA3 0.225 4.184 3.960 -0.001 0.000 0.106 162 G C -1.565 173.394 174.900 0.099 0.000 1.126 162 G CA -0.654 44.533 45.100 0.145 0.000 1.075 162 G HN 0.019 nan 8.290 nan 0.000 0.472 163 M N 0.873 120.487 119.600 0.023 0.000 2.535 163 M HA 0.680 5.159 4.480 -0.001 0.000 0.314 163 M C -0.565 175.702 176.300 -0.056 0.000 1.153 163 M CA -0.578 54.731 55.300 0.014 0.000 0.924 163 M CB 2.165 34.770 32.600 0.010 0.000 1.710 163 M HN 0.578 nan 8.290 nan 0.000 0.451 164 Q N 4.357 124.140 119.800 -0.028 0.000 2.331 164 Q HA 0.736 5.075 4.340 -0.001 0.000 0.267 164 Q C -1.480 174.500 176.000 -0.034 0.000 1.006 164 Q CA -0.622 55.144 55.803 -0.062 0.000 0.818 164 Q CB 1.374 30.113 28.738 0.003 0.000 1.276 164 Q HN 0.846 nan 8.270 nan 0.000 0.450 165 I N -0.570 119.971 120.570 -0.048 0.000 3.023 165 I HA 0.681 4.850 4.170 -0.001 0.000 0.312 165 I C -1.256 174.845 176.117 -0.027 0.000 1.056 165 I CA -1.189 60.092 61.300 -0.032 0.000 1.033 165 I CB 2.286 40.267 38.000 -0.032 0.000 1.233 165 I HN 0.400 nan 8.210 nan 0.000 0.462 166 K N 3.615 124.002 120.400 -0.022 0.000 2.507 166 K HA 0.766 5.086 4.320 -0.001 0.000 0.252 166 K C -1.452 175.137 176.600 -0.018 0.000 0.943 166 K CA -0.490 55.787 56.287 -0.016 0.000 0.808 166 K CB 2.509 35.001 32.500 -0.012 0.000 1.142 166 K HN 0.714 nan 8.250 nan 0.000 0.426 167 I N 1.220 121.782 120.570 -0.012 0.000 2.793 167 I HA 0.175 4.345 4.170 -0.001 0.000 0.295 167 I C -0.937 175.178 176.117 -0.004 0.000 1.610 167 I CA -0.424 60.872 61.300 -0.007 0.000 0.986 167 I CB 2.138 40.140 38.000 0.002 0.000 1.402 167 I HN 0.734 nan 8.210 nan 0.000 0.500 168 T N 2.281 116.835 114.554 -0.000 0.000 2.882 168 T HA 0.426 4.775 4.350 -0.001 0.000 0.287 168 T C 0.827 175.525 174.700 -0.003 0.000 1.014 168 T CA -0.341 61.758 62.100 -0.003 0.000 1.049 168 T CB 1.441 70.307 68.868 -0.003 0.000 1.001 168 T HN 0.729 nan 8.240 nan 0.000 0.525 169 R N 0.217 120.712 120.500 -0.008 0.000 2.235 169 R HA 0.044 4.384 4.340 -0.001 0.000 0.213 169 R C 2.578 178.873 176.300 -0.008 0.000 1.059 169 R CA 0.843 56.937 56.100 -0.010 0.000 0.997 169 R CB -0.353 29.938 30.300 -0.016 0.000 0.884 169 R HN 0.752 nan 8.270 nan 0.000 0.462 170 Q N 0.705 120.501 119.800 -0.007 0.000 1.990 170 Q HA -0.192 4.147 4.340 -0.001 0.000 0.200 170 Q C 1.908 177.906 176.000 -0.004 0.000 0.980 170 Q CA 1.856 57.654 55.803 -0.009 0.000 0.832 170 Q CB 0.049 28.781 28.738 -0.011 0.000 0.897 170 Q HN 0.340 nan 8.270 nan 0.000 0.427 171 E N -0.150 120.054 120.200 0.007 0.000 2.204 171 E HA -0.172 4.177 4.350 -0.001 0.000 0.195 171 E C 1.679 178.294 176.600 0.025 0.000 0.990 171 E CA 1.005 57.420 56.400 0.024 0.000 0.821 171 E CB -0.115 29.617 29.700 0.052 0.000 0.750 171 E HN 0.460 nan 8.360 nan 0.000 0.477 172 I N 0.287 120.867 120.570 0.016 0.000 2.353 172 I HA -0.109 4.061 4.170 -0.001 0.000 0.248 172 I C 2.384 178.499 176.117 -0.003 0.000 1.119 172 I CA 1.003 62.310 61.300 0.011 0.000 1.417 172 I CB -0.401 37.602 38.000 0.004 0.000 1.078 172 I HN 0.283 nan 8.210 nan 0.000 0.421 173 G N 0.294 109.089 108.800 -0.008 0.000 2.443 173 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.219 173 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.219 173 G C 1.427 176.314 174.900 -0.021 0.000 1.131 173 G CA 0.147 45.238 45.100 -0.015 0.000 0.775 173 G HN 0.464 nan 8.290 nan 0.000 0.547 174 Q N -0.555 119.232 119.800 -0.023 0.000 2.403 174 Q HA 0.306 4.645 4.340 -0.001 0.000 0.203 174 Q C 1.894 177.864 176.000 -0.051 0.000 0.932 174 Q CA 0.046 55.829 55.803 -0.034 0.000 0.945 174 Q CB 0.297 29.015 28.738 -0.032 0.000 1.045 174 Q HN 0.504 nan 8.270 nan 0.000 0.511 175 I N -0.032 120.510 120.570 -0.046 0.000 2.685 175 I HA -0.106 4.064 4.170 -0.001 0.000 0.251 175 I C 2.042 178.127 176.117 -0.054 0.000 1.102 175 I CA 0.488 61.745 61.300 -0.073 0.000 1.442 175 I CB 0.261 38.227 38.000 -0.056 0.000 1.194 175 I HN 0.064 nan 8.210 nan 0.000 0.448 176 V N -0.962 118.932 119.914 -0.033 0.000 3.306 176 V HA 0.355 4.474 4.120 -0.001 0.000 0.264 176 V C 1.162 177.240 176.094 -0.026 0.000 1.149 176 V CA 0.576 62.861 62.300 -0.025 0.000 1.143 176 V CB -0.746 31.068 31.823 -0.015 0.000 0.767 176 V HN 0.574 nan 8.190 nan 0.000 0.476 177 G N 0.510 109.293 108.800 -0.028 0.000 2.452 177 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.275 177 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.275 177 G C -0.069 174.818 174.900 -0.021 0.000 1.131 177 G CA 0.367 45.451 45.100 -0.027 0.000 1.031 177 G HN 1.820 nan 8.290 nan 0.000 0.511 178 C N -1.359 117.929 119.300 -0.019 0.000 3.335 178 C HA 0.975 5.435 4.460 -0.001 0.000 0.356 178 C C 0.798 175.778 174.990 -0.016 0.000 1.570 178 C CA -0.065 58.943 59.018 -0.016 0.000 1.271 178 C CB 1.466 29.198 27.740 -0.013 0.000 1.873 178 C HN 1.852 nan 8.230 nan 0.000 0.439 179 S N 0.252 115.943 115.700 -0.015 0.000 2.610 179 S HA 0.382 4.851 4.470 -0.001 0.000 0.273 179 S C 1.115 175.706 174.600 -0.015 0.000 1.274 179 S CA 0.002 58.193 58.200 -0.015 0.000 1.023 179 S CB 0.877 64.069 63.200 -0.014 0.000 0.962 179 S HN 1.180 nan 8.310 nan 0.000 0.523 180 R N 1.437 121.928 120.500 -0.015 0.000 2.103 180 R HA -0.186 4.154 4.340 -0.001 0.000 0.242 180 R C 1.278 177.569 176.300 -0.015 0.000 1.142 180 R CA 1.983 58.074 56.100 -0.015 0.000 0.960 180 R CB -0.834 29.457 30.300 -0.015 0.000 0.858 180 R HN 0.695 nan 8.270 nan 0.000 0.439 181 E N 0.629 120.820 120.200 -0.014 0.000 2.077 181 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 181 E C 1.998 178.590 176.600 -0.013 0.000 0.989 181 E CA 2.015 58.407 56.400 -0.013 0.000 0.800 181 E CB -0.274 29.419 29.700 -0.012 0.000 0.746 181 E HN 0.367 nan 8.360 nan 0.000 0.452 182 T N 0.210 114.757 114.554 -0.013 0.000 2.867 182 T HA -0.085 4.265 4.350 -0.001 0.000 0.268 182 T C 1.935 176.627 174.700 -0.013 0.000 1.057 182 T CA 0.843 62.936 62.100 -0.012 0.000 1.136 182 T CB -0.138 68.723 68.868 -0.011 0.000 0.874 182 T HN -0.034 nan 8.240 nan 0.000 0.466 183 V N 1.490 121.396 119.914 -0.014 0.000 2.261 183 V HA -0.121 3.999 4.120 -0.001 0.000 0.246 183 V C 2.884 178.967 176.094 -0.019 0.000 1.047 183 V CA 2.090 64.381 62.300 -0.015 0.000 1.015 183 V CB -1.415 30.399 31.823 -0.015 0.000 0.642 183 V HN 0.556 nan 8.190 nan 0.000 0.446 184 G N 0.349 109.137 108.800 -0.020 0.000 2.476 184 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 184 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 184 G C 1.655 176.541 174.900 -0.023 0.000 1.164 184 G CA 0.810 45.896 45.100 -0.024 0.000 0.768 184 G HN 0.423 nan 8.290 nan 0.000 0.560 185 R N 0.190 120.679 120.500 -0.018 0.000 2.091 185 R HA -0.012 4.327 4.340 -0.001 0.000 0.238 185 R C 2.542 178.833 176.300 -0.016 0.000 1.136 185 R CA 1.136 57.227 56.100 -0.016 0.000 0.959 185 R CB -0.693 29.600 30.300 -0.012 0.000 0.856 185 R HN 0.432 nan 8.270 nan 0.000 0.437 186 I N 0.585 121.146 120.570 -0.015 0.000 2.353 186 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 186 I C 2.158 178.263 176.117 -0.019 0.000 1.119 186 I CA 0.591 61.883 61.300 -0.014 0.000 1.417 186 I CB -0.210 37.784 38.000 -0.011 0.000 1.078 186 I HN 0.038 nan 8.210 nan 0.000 0.421 187 L N 1.153 122.360 121.223 -0.026 0.000 2.083 187 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 187 L C 2.413 179.260 176.870 -0.039 0.000 1.083 187 L CA 1.807 56.625 54.840 -0.036 0.000 0.752 187 L CB -0.928 41.105 42.059 -0.043 0.000 0.899 187 L HN 0.123 nan 8.230 nan 0.000 0.433 188 K N -0.575 119.804 120.400 -0.035 0.000 2.148 188 K HA -0.094 4.225 4.320 -0.001 0.000 0.204 188 K C 1.951 178.539 176.600 -0.020 0.000 1.050 188 K CA 1.492 57.759 56.287 -0.034 0.000 0.942 188 K CB -0.172 32.310 32.500 -0.031 0.000 0.724 188 K HN 0.267 nan 8.250 nan 0.000 0.446 189 M N -0.131 119.460 119.600 -0.015 0.000 2.200 189 M HA -0.059 4.420 4.480 -0.001 0.000 0.265 189 M C 1.989 178.289 176.300 -0.002 0.000 1.066 189 M CA 1.259 56.556 55.300 -0.006 0.000 1.127 189 M CB -0.284 32.313 32.600 -0.005 0.000 1.379 189 M HN 0.044 nan 8.290 nan 0.000 0.420 190 L N -0.079 121.140 121.223 -0.007 0.000 2.141 190 L HA -0.178 4.161 4.340 -0.001 0.000 0.209 190 L C 2.476 179.350 176.870 0.007 0.000 1.094 190 L CA 1.178 56.017 54.840 -0.002 0.000 0.763 190 L CB -0.498 41.552 42.059 -0.015 0.000 0.908 190 L HN 0.393 nan 8.230 nan 0.000 0.437 191 E N 0.092 120.290 120.200 -0.004 0.000 2.046 191 E HA -0.217 4.132 4.350 -0.001 0.000 0.190 191 E C 1.561 178.183 176.600 0.037 0.000 0.982 191 E CA 0.997 57.405 56.400 0.015 0.000 0.800 191 E CB 0.182 29.873 29.700 -0.015 0.000 0.756 191 E HN 0.377 nan 8.360 nan 0.000 0.449 192 D N 0.544 120.955 120.400 0.018 0.000 2.265 192 D HA -0.154 4.485 4.640 -0.001 0.000 0.208 192 D C 1.108 177.425 176.300 0.028 0.000 0.977 192 D CA 0.985 54.997 54.000 0.020 0.000 0.871 192 D CB -0.008 40.798 40.800 0.009 0.000 0.925 192 D HN 0.355 nan 8.370 nan 0.000 0.485 193 Q N 0.026 119.845 119.800 0.032 0.000 2.246 193 Q HA 0.078 4.417 4.340 -0.001 0.000 0.202 193 Q C -0.142 175.895 176.000 0.061 0.000 0.883 193 Q CA -0.268 55.556 55.803 0.036 0.000 0.952 193 Q CB 0.366 29.121 28.738 0.029 0.000 1.078 193 Q HN 0.061 nan 8.270 nan 0.000 0.493 194 N N 0.167 118.920 118.700 0.088 0.000 2.693 194 N HA -0.204 4.535 4.740 -0.001 0.000 0.249 194 N C 0.243 175.904 175.510 0.251 0.000 1.119 194 N CA 0.710 53.853 53.050 0.156 0.000 0.717 194 N CB -1.238 37.294 38.487 0.075 0.000 1.071 194 N HN 0.374 nan 8.380 nan 0.000 0.555 195 L N -0.775 120.555 121.223 0.177 0.000 2.354 195 L HA 0.264 4.603 4.340 -0.001 0.000 0.212 195 L C 1.313 178.229 176.870 0.077 0.000 1.091 195 L CA 0.656 55.593 54.840 0.163 0.000 0.828 195 L CB 0.041 42.139 42.059 0.064 0.000 0.973 195 L HN 0.319 nan 8.230 nan 0.000 0.461 196 I N -6.213 114.322 120.570 -0.059 0.000 3.279 196 I HA 0.570 4.739 4.170 -0.001 0.000 0.315 196 I C -0.761 175.153 176.117 -0.338 0.000 1.225 196 I CA -0.709 60.355 61.300 -0.392 0.000 0.947 196 I CB 2.299 40.162 38.000 -0.228 0.000 1.293 196 I HN -0.367 nan 8.210 nan 0.000 0.468 197 S N 1.704 117.148 115.700 -0.427 0.000 2.647 197 S HA 0.859 5.328 4.470 -0.001 0.000 0.300 197 S C -0.937 173.603 174.600 -0.101 0.000 1.129 197 S CA -0.270 57.845 58.200 -0.142 0.000 1.029 197 S CB 1.331 64.529 63.200 -0.003 0.000 1.007 197 S HN 1.060 nan 8.310 nan 0.000 0.484 198 A N 4.357 127.099 122.820 -0.129 0.000 2.310 198 A HA 0.693 5.012 4.320 -0.001 0.000 0.304 198 A C -1.413 176.002 177.584 -0.283 0.000 1.231 198 A CA -0.558 51.401 52.037 -0.131 0.000 0.799 198 A CB 0.379 19.306 19.000 -0.121 0.000 1.162 198 A HN 0.913 nan 8.150 nan 0.000 0.486 199 H N 1.357 120.409 119.070 -0.030 0.000 2.708 199 H HA 0.578 5.133 4.556 -0.001 0.000 0.320 199 H C 1.041 176.361 175.328 -0.014 0.000 0.991 199 H CA 0.693 56.734 56.048 -0.013 0.000 1.243 199 H CB 1.419 31.181 29.762 0.000 0.000 1.446 199 H HN 1.412 nan 8.280 nan 0.000 0.502 200 G N 2.766 111.590 108.800 0.040 0.000 2.566 200 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.280 200 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.280 200 G C 0.965 175.872 174.900 0.011 0.000 1.225 200 G CA 0.212 45.327 45.100 0.026 0.000 0.966 200 G HN 0.540 nan 8.290 nan 0.000 0.560 201 K N 0.727 121.134 120.400 0.012 0.000 2.439 201 K HA 0.058 4.377 4.320 -0.001 0.000 0.197 201 K C 1.298 177.899 176.600 0.002 0.000 1.041 201 K CA 1.118 57.407 56.287 0.002 0.000 0.970 201 K CB -0.455 32.046 32.500 0.001 0.000 0.773 201 K HN 0.470 nan 8.250 nan 0.000 0.479 202 T N 2.230 116.796 114.554 0.019 0.000 2.856 202 T HA 0.481 4.830 4.350 -0.001 0.000 0.292 202 T C 0.272 174.974 174.700 0.003 0.000 0.980 202 T CA -0.235 61.874 62.100 0.016 0.000 1.091 202 T CB 0.968 69.858 68.868 0.037 0.000 0.936 202 T HN -0.031 nan 8.240 nan 0.000 0.503 203 I N 2.481 123.027 120.570 -0.039 0.000 2.569 203 I HA 0.394 4.563 4.170 -0.001 0.000 0.290 203 I C -0.852 175.172 176.117 -0.156 0.000 1.088 203 I CA -1.128 60.120 61.300 -0.088 0.000 1.047 203 I CB 2.360 40.307 38.000 -0.088 0.000 1.237 203 I HN 0.261 nan 8.210 nan 0.000 0.421 204 V N 6.510 126.266 119.914 -0.264 0.000 2.384 204 V HA 0.329 4.448 4.120 -0.001 0.000 0.287 204 V C -0.043 175.750 176.094 -0.501 0.000 1.020 204 V CA -0.723 61.328 62.300 -0.416 0.000 0.850 204 V CB 1.808 33.251 31.823 -0.633 0.000 0.987 204 V HN 0.393 nan 8.190 nan 0.000 0.436 205 V N 5.961 125.681 119.914 -0.323 0.000 2.385 205 V HA 0.315 4.434 4.120 -0.001 0.000 0.269 205 V C -0.192 175.798 176.094 -0.173 0.000 1.043 205 V CA -0.703 61.451 62.300 -0.243 0.000 0.906 205 V CB 0.414 32.173 31.823 -0.107 0.000 0.995 205 V HN 0.650 nan 8.190 nan 0.000 0.467 206 Y N 3.241 123.519 120.300 -0.037 0.000 2.457 206 Y HA 0.549 5.098 4.550 -0.001 0.000 0.341 206 Y C 1.011 176.910 175.900 -0.003 0.000 1.240 206 Y CA 0.647 58.736 58.100 -0.019 0.000 1.437 206 Y CB 0.797 39.252 38.460 -0.007 0.000 1.328 206 Y HN 0.800 nan 8.280 nan 0.000 0.588 207 G N 0.000 108.933 108.800 0.221 0.000 5.446 207 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 207 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 207 G CA 0.000 45.169 45.100 0.116 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925