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 3hif_1_D DATA FIRST_RESID 7 DATA SEQUENCE TDPTLEWFLS HCHIHKYPSK STLIHQGEKA ETLYYIVKGS VAVLIKDEEG DATA SEQUENCE KEMILSYLNQ GDFIGELGLF EEGQERSAWV RAKTACEVAE ISYKKFRQLI DATA SEQUENCE QVNPDILMRL SAQMARRLQV TSEKXXNLAF LDVTGRIAQT LLNLAKQPDA DATA SEQUENCE MTHPDGMQIK ITRQEIGQIV GCSRETVGRI LKMLEDQNLI SAHGKTIVVY DATA SEQUENCE G 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.730 174.700 0.050 0.000 1.109 7 T CA 0.000 62.127 62.100 0.046 0.000 1.349 7 T CB 0.000 68.894 68.868 0.043 0.000 0.612 8 D N 1.169 121.605 120.400 0.061 0.000 2.478 8 D HA 0.454 5.096 4.640 0.003 0.000 0.240 8 D C -1.800 174.548 176.300 0.081 0.000 1.364 8 D CA -1.962 52.077 54.000 0.066 0.000 0.987 8 D CB 2.107 42.951 40.800 0.073 0.000 1.328 8 D HN 0.195 nan 8.370 nan 0.000 0.584 9 P HA -0.157 nan 4.420 nan 0.000 0.211 9 P C 1.249 178.624 177.300 0.125 0.000 1.181 9 P CA 1.537 64.683 63.100 0.077 0.000 0.929 9 P CB -0.038 31.678 31.700 0.027 0.000 0.789 10 T N 0.044 114.650 114.554 0.087 0.000 2.946 10 T HA -0.092 4.260 4.350 0.003 0.000 0.271 10 T C 1.811 176.665 174.700 0.256 0.000 1.104 10 T CA 0.667 62.846 62.100 0.132 0.000 1.114 10 T CB -0.554 68.342 68.868 0.047 0.000 0.867 10 T HN 0.032 nan 8.240 nan 0.000 0.513 11 L N 0.298 121.631 121.223 0.182 0.000 2.071 11 L HA 0.018 4.360 4.340 0.003 0.000 0.201 11 L C 2.679 179.677 176.870 0.214 0.000 1.076 11 L CA 1.356 56.292 54.840 0.161 0.000 0.755 11 L CB -0.275 41.834 42.059 0.082 0.000 0.915 11 L HN 0.242 nan 8.230 nan 0.000 0.445 12 E N -0.654 119.654 120.200 0.180 0.000 2.049 12 E HA -0.329 4.023 4.350 0.003 0.000 0.198 12 E C 1.704 178.426 176.600 0.204 0.000 1.007 12 E CA 2.096 58.590 56.400 0.158 0.000 0.809 12 E CB -0.355 29.426 29.700 0.135 0.000 0.749 12 E HN 0.547 nan 8.360 nan 0.000 0.450 13 W N 1.125 122.473 121.300 0.081 0.000 2.298 13 W HA -0.317 4.345 4.660 0.003 0.000 0.328 13 W C 2.118 178.697 176.519 0.098 0.000 1.259 13 W CA 2.208 59.601 57.345 0.081 0.000 1.251 13 W CB -0.851 28.630 29.460 0.035 0.000 1.161 13 W HN 0.107 nan 8.180 nan 0.000 0.466 14 F N 0.568 120.533 119.950 0.026 0.000 2.216 14 F HA -0.188 4.341 4.527 0.003 0.000 0.300 14 F C 1.991 177.705 175.800 -0.143 0.000 1.085 14 F CA 2.080 59.942 58.000 -0.229 0.000 1.326 14 F CB -0.475 38.572 39.000 0.079 0.000 1.027 14 F HN -0.105 nan 8.300 nan 0.000 0.497 15 L N -0.028 121.151 121.223 -0.072 0.000 2.217 15 L HA -0.153 4.189 4.340 0.003 0.000 0.211 15 L C 2.685 179.433 176.870 -0.204 0.000 1.107 15 L CA 1.174 55.921 54.840 -0.156 0.000 0.783 15 L CB -0.842 41.220 42.059 0.005 0.000 0.919 15 L HN 0.316 nan 8.230 nan 0.000 0.442 16 S N -1.550 114.070 115.700 -0.134 0.000 2.447 16 S HA -0.176 4.296 4.470 0.003 0.000 0.233 16 S C 1.197 175.606 174.600 -0.320 0.000 1.006 16 S CA 0.708 58.810 58.200 -0.163 0.000 0.957 16 S CB -0.480 62.666 63.200 -0.089 0.000 0.773 16 S HN 0.476 nan 8.310 nan 0.000 0.507 17 H N -0.080 118.676 119.070 -0.524 0.000 2.550 17 H HA 0.553 5.110 4.556 0.003 0.000 0.304 17 H C -0.419 174.547 175.328 -0.603 0.000 1.086 17 H CA -0.722 54.994 56.048 -0.553 0.000 1.089 17 H CB -0.356 29.025 29.762 -0.634 0.000 1.528 17 H HN 0.322 nan 8.280 nan 0.000 0.539 18 C N 0.042 119.045 119.300 -0.496 0.000 2.994 18 C HA 0.297 4.759 4.460 0.003 0.000 0.304 18 C C -0.431 174.265 174.990 -0.489 0.000 1.273 18 C CA -0.940 57.786 59.018 -0.487 0.000 1.537 18 C CB 1.804 29.287 27.740 -0.428 0.000 2.001 18 C HN 0.561 nan 8.230 nan 0.000 0.471 19 H N 1.948 120.900 119.070 -0.198 0.000 2.690 19 H HA 0.372 4.930 4.556 0.003 0.000 0.289 19 H C -0.375 174.638 175.328 -0.525 0.000 1.089 19 H CA 0.255 56.125 56.048 -0.296 0.000 1.299 19 H CB 0.515 30.172 29.762 -0.175 0.000 1.405 19 H HN 0.466 nan 8.280 nan 0.000 0.463 20 I N 4.818 125.185 120.570 -0.338 0.000 2.337 20 I HA 0.090 4.262 4.170 0.003 0.000 0.291 20 I C 0.269 176.160 176.117 -0.377 0.000 1.046 20 I CA 0.018 61.166 61.300 -0.255 0.000 1.324 20 I CB 0.222 38.165 38.000 -0.095 0.000 1.409 20 I HN 0.503 nan 8.210 nan 0.000 0.494 21 H N 4.682 123.796 119.070 0.073 0.000 2.710 21 H HA 0.558 5.116 4.556 0.003 0.000 0.361 21 H C -0.882 174.370 175.328 -0.128 0.000 1.175 21 H CA -1.079 54.917 56.048 -0.088 0.000 1.206 21 H CB 1.544 31.170 29.762 -0.226 0.000 1.750 21 H HN 0.390 nan 8.280 nan 0.000 0.553 22 K N 1.742 122.062 120.400 -0.133 0.000 2.292 22 K HA 0.360 4.682 4.320 0.003 0.000 0.257 22 K C -1.470 174.976 176.600 -0.256 0.000 0.940 22 K CA -0.642 55.594 56.287 -0.085 0.000 0.811 22 K CB 1.550 34.037 32.500 -0.020 0.000 1.120 22 K HN 0.464 nan 8.250 nan 0.000 0.428 23 Y N 2.713 123.049 120.300 0.060 0.000 2.341 23 Y HA 0.274 4.825 4.550 0.003 0.000 0.338 23 Y C -2.096 173.818 175.900 0.022 0.000 0.965 23 Y CA -2.540 55.581 58.100 0.035 0.000 1.108 23 Y CB 1.307 39.780 38.460 0.022 0.000 1.180 23 Y HN 0.454 nan 8.280 nan 0.000 0.458 24 P HA 0.042 nan 4.420 nan 0.000 0.272 24 P C -0.319 177.032 177.300 0.086 0.000 1.223 24 P CA -0.359 62.793 63.100 0.087 0.000 0.784 24 P CB 0.990 32.725 31.700 0.057 0.000 0.923 25 S N 1.090 116.823 115.700 0.055 0.000 2.558 25 S HA 0.007 4.479 4.470 0.003 0.000 0.287 25 S C 0.573 175.188 174.600 0.025 0.000 1.321 25 S CA -0.059 58.163 58.200 0.036 0.000 1.048 25 S CB -0.240 62.974 63.200 0.023 0.000 0.844 25 S HN 0.431 nan 8.310 nan 0.000 0.512 26 K N -0.839 119.565 120.400 0.007 0.000 3.547 26 K HA -0.159 4.163 4.320 0.003 0.000 0.309 26 K C 0.341 176.942 176.600 0.003 0.000 1.324 26 K CA 1.399 57.681 56.287 -0.007 0.000 0.988 26 K CB -2.493 30.003 32.500 -0.006 0.000 1.261 26 K HN 1.054 nan 8.250 nan 0.000 0.444 27 S N -0.532 115.184 115.700 0.027 0.000 2.584 27 S HA 0.483 4.955 4.470 0.003 0.000 0.273 27 S C 0.237 174.832 174.600 -0.009 0.000 1.311 27 S CA -0.525 57.706 58.200 0.051 0.000 1.034 27 S CB 1.667 64.944 63.200 0.129 0.000 0.939 27 S HN 0.114 nan 8.310 nan 0.000 0.513 28 T N 3.945 118.483 114.554 -0.026 0.000 2.729 28 T HA 0.302 4.654 4.350 0.003 0.000 0.296 28 T C 0.965 175.512 174.700 -0.255 0.000 0.928 28 T CA -0.459 61.541 62.100 -0.168 0.000 1.045 28 T CB 0.597 69.310 68.868 -0.260 0.000 0.902 28 T HN 0.476 nan 8.240 nan 0.000 0.500 29 L N 3.755 124.753 121.223 -0.375 0.000 2.084 29 L HA 0.323 4.665 4.340 0.003 0.000 0.202 29 L C 0.685 177.334 176.870 -0.367 0.000 1.074 29 L CA 1.355 55.896 54.840 -0.499 0.000 0.757 29 L CB -0.103 41.484 42.059 -0.787 0.000 0.918 29 L HN 0.608 nan 8.230 nan 0.000 0.444 30 I N -1.192 119.147 120.570 -0.386 0.000 2.436 30 I HA 0.252 4.424 4.170 0.003 0.000 0.289 30 I C -0.458 175.461 176.117 -0.330 0.000 1.010 30 I CA -0.687 60.441 61.300 -0.285 0.000 1.098 30 I CB 1.424 39.271 38.000 -0.255 0.000 1.266 30 I HN 0.063 nan 8.210 nan 0.000 0.434 31 H N 3.939 122.907 119.070 -0.171 0.000 2.495 31 H HA 0.278 4.836 4.556 0.003 0.000 0.350 31 H C -0.327 174.697 175.328 -0.506 0.000 1.202 31 H CA -0.599 55.239 56.048 -0.351 0.000 1.322 31 H CB 1.432 31.049 29.762 -0.241 0.000 1.544 31 H HN 0.547 nan 8.280 nan 0.000 0.565 32 Q N -0.361 118.950 119.800 -0.815 0.000 2.584 32 Q HA 0.146 4.488 4.340 0.003 0.000 0.235 32 Q C 1.006 176.810 176.000 -0.327 0.000 1.079 32 Q CA 1.007 56.416 55.803 -0.657 0.000 0.977 32 Q CB 0.156 28.319 28.738 -0.958 0.000 1.293 32 Q HN 0.958 nan 8.270 nan 0.000 0.553 33 G N 0.831 109.505 108.800 -0.210 0.000 2.216 33 G HA2 -0.352 3.610 3.960 0.003 0.000 0.269 33 G HA3 -0.352 3.610 3.960 0.003 0.000 0.269 33 G C -0.175 174.677 174.900 -0.079 0.000 0.981 33 G CA 0.848 45.875 45.100 -0.121 0.000 0.658 33 G HN 0.650 nan 8.290 nan 0.000 0.539 34 E N 0.433 120.588 120.200 -0.074 0.000 2.425 34 E HA 0.264 4.616 4.350 0.003 0.000 0.258 34 E C 0.486 177.084 176.600 -0.004 0.000 1.151 34 E CA -0.202 56.178 56.400 -0.033 0.000 0.958 34 E CB 0.370 30.066 29.700 -0.007 0.000 0.968 34 E HN 0.171 nan 8.360 nan 0.000 0.451 35 K N 0.683 121.085 120.400 0.003 0.000 2.350 35 K HA 0.232 4.554 4.320 0.003 0.000 0.279 35 K C -0.572 176.048 176.600 0.034 0.000 1.027 35 K CA -0.192 56.107 56.287 0.020 0.000 0.969 35 K CB 1.114 33.620 32.500 0.009 0.000 0.954 35 K HN 0.440 nan 8.250 nan 0.000 0.474 36 A N 3.336 126.206 122.820 0.082 0.000 2.316 36 A HA 0.293 4.615 4.320 0.003 0.000 0.311 36 A C -0.182 177.454 177.584 0.086 0.000 1.339 36 A CA -0.422 51.700 52.037 0.141 0.000 0.960 36 A CB 0.016 19.195 19.000 0.298 0.000 1.152 36 A HN 0.756 nan 8.150 nan 0.000 0.547 37 E N 0.715 120.678 120.200 -0.396 0.000 2.862 37 E HA 0.199 4.551 4.350 0.003 0.000 0.204 37 E C -0.931 174.802 176.600 -1.444 0.000 0.966 37 E CA 0.157 56.094 56.400 -0.772 0.000 1.257 37 E CB 1.268 30.824 29.700 -0.240 0.000 1.053 37 E HN 0.598 nan 8.360 nan 0.000 0.487 38 T N -0.187 113.398 114.554 -1.616 0.000 3.159 38 T HA 0.412 4.764 4.350 0.003 0.000 0.343 38 T C -1.042 173.438 174.700 -0.367 0.000 1.364 38 T CA -0.912 60.578 62.100 -1.016 0.000 1.102 38 T CB 1.479 69.801 68.868 -0.909 0.000 1.263 38 T HN 0.058 nan 8.240 nan 0.000 0.477 39 L N 1.745 123.036 121.223 0.112 0.000 2.878 39 L HA -0.091 4.251 4.340 0.003 0.000 0.717 39 L C -1.544 175.223 176.870 -0.171 0.000 1.168 39 L CA 0.525 55.387 54.840 0.038 0.000 1.349 39 L CB -1.673 40.412 42.059 0.042 0.000 2.015 39 L HN 0.879 nan 8.230 nan 0.000 0.935 40 Y N 1.840 122.246 120.300 0.178 0.000 2.659 40 Y HA 0.738 5.289 4.550 0.003 0.000 0.333 40 Y C -0.287 175.853 175.900 0.401 0.000 1.064 40 Y CA -0.787 57.457 58.100 0.241 0.000 1.141 40 Y CB 1.683 40.236 38.460 0.154 0.000 1.316 40 Y HN 0.292 nan 8.280 nan 0.000 0.509 41 Y N 1.170 121.715 120.300 0.407 0.000 2.358 41 Y HA 0.505 5.056 4.550 0.003 0.000 0.324 41 Y C -1.554 174.447 175.900 0.167 0.000 1.123 41 Y CA -1.046 57.221 58.100 0.278 0.000 1.067 41 Y CB 0.911 39.596 38.460 0.375 0.000 1.230 41 Y HN 0.494 nan 8.280 nan 0.000 0.429 42 I N 7.373 127.726 120.570 -0.362 0.000 2.436 42 I HA 0.076 4.248 4.170 0.003 0.000 0.289 42 I C 0.559 176.548 176.117 -0.212 0.000 1.083 42 I CA -0.100 61.080 61.300 -0.200 0.000 1.372 42 I CB 1.103 38.981 38.000 -0.204 0.000 1.408 42 I HN 0.638 nan 8.210 nan 0.000 0.516 43 V N 5.402 125.366 119.914 0.083 0.000 2.649 43 V HA 0.017 4.139 4.120 0.003 0.000 0.248 43 V C 0.750 176.890 176.094 0.077 0.000 1.054 43 V CA 1.219 63.619 62.300 0.167 0.000 1.073 43 V CB -0.434 31.505 31.823 0.193 0.000 0.699 43 V HN 0.745 nan 8.190 nan 0.000 0.463 44 K N -1.546 118.883 120.400 0.048 0.000 2.572 44 K HA 0.511 4.833 4.320 0.003 0.000 0.263 44 K C -0.295 176.321 176.600 0.026 0.000 0.932 44 K CA 0.291 56.598 56.287 0.033 0.000 0.838 44 K CB 1.853 34.382 32.500 0.049 0.000 1.366 44 K HN 0.293 nan 8.250 nan 0.000 0.425 45 G N 0.912 109.720 108.800 0.012 0.000 2.472 45 G HA2 -0.019 3.943 3.960 0.003 0.000 0.205 45 G HA3 -0.019 3.943 3.960 0.003 0.000 0.205 45 G C -1.408 173.494 174.900 0.003 0.000 1.270 45 G CA -0.285 44.824 45.100 0.015 0.000 0.974 45 G HN 1.289 nan 8.290 nan 0.000 0.542 46 S N -1.529 114.181 115.700 0.017 0.000 2.543 46 S HA 0.839 5.311 4.470 0.003 0.000 0.271 46 S C -0.499 174.129 174.600 0.047 0.000 1.148 46 S CA 0.318 58.541 58.200 0.039 0.000 0.914 46 S CB 1.488 64.726 63.200 0.065 0.000 1.096 46 S HN 2.376 nan 8.310 nan 0.000 0.471 47 V N -0.462 119.467 119.914 0.024 0.000 2.919 47 V HA 1.055 5.177 4.120 0.003 0.000 0.316 47 V C -0.071 175.964 176.094 -0.100 0.000 1.077 47 V CA -0.746 61.525 62.300 -0.048 0.000 0.977 47 V CB 1.182 32.933 31.823 -0.119 0.000 1.039 47 V HN 1.651 nan 8.190 nan 0.000 0.441 48 A N 2.402 125.093 122.820 -0.214 0.000 2.350 48 A HA 0.837 5.159 4.320 0.003 0.000 0.324 48 A C -0.686 176.728 177.584 -0.284 0.000 1.118 48 A CA -0.699 51.078 52.037 -0.433 0.000 0.783 48 A CB 1.778 20.445 19.000 -0.555 0.000 1.236 48 A HN 1.373 nan 8.150 nan 0.000 0.457 49 V N 4.119 123.870 119.914 -0.272 0.000 2.333 49 V HA 0.326 4.448 4.120 0.003 0.000 0.274 49 V C -0.474 175.547 176.094 -0.122 0.000 1.028 49 V CA -0.476 61.743 62.300 -0.135 0.000 0.851 49 V CB 0.599 32.372 31.823 -0.084 0.000 1.000 49 V HN 0.666 nan 8.190 nan 0.000 0.456 50 L N 6.521 127.706 121.223 -0.064 0.000 2.331 50 L HA 0.729 5.071 4.340 0.003 0.000 0.275 50 L C -0.212 176.682 176.870 0.040 0.000 1.022 50 L CA -0.384 54.384 54.840 -0.119 0.000 0.812 50 L CB 1.524 43.373 42.059 -0.350 0.000 1.257 50 L HN 0.698 nan 8.230 nan 0.000 0.435 51 I N -0.621 119.940 120.570 -0.015 0.000 3.191 51 I HA 0.615 4.787 4.170 0.003 0.000 0.313 51 I C -0.780 175.344 176.117 0.012 0.000 1.193 51 I CA -0.947 60.417 61.300 0.108 0.000 0.968 51 I CB 1.999 40.057 38.000 0.096 0.000 1.262 51 I HN 0.370 nan 8.210 nan 0.000 0.456 52 K N 1.924 122.383 120.400 0.098 0.000 2.413 52 K HA 0.428 4.750 4.320 0.003 0.000 0.257 52 K C -1.282 175.347 176.600 0.050 0.000 0.946 52 K CA -0.734 55.581 56.287 0.046 0.000 0.823 52 K CB 1.286 33.849 32.500 0.105 0.000 1.109 52 K HN 0.823 nan 8.250 nan 0.000 0.427 53 D N 1.568 121.979 120.400 0.018 0.000 2.507 53 D HA 0.069 4.711 4.640 0.003 0.000 0.280 53 D C -0.301 176.011 176.300 0.021 0.000 1.219 53 D CA -0.461 53.551 54.000 0.020 0.000 1.085 53 D CB 0.342 41.148 40.800 0.009 0.000 1.134 53 D HN 0.221 nan 8.370 nan 0.000 0.583 54 E N -0.549 119.661 120.200 0.017 0.000 2.413 54 E HA 0.118 4.470 4.350 0.003 0.000 0.263 54 E C 0.081 176.687 176.600 0.010 0.000 1.015 54 E CA 0.211 56.620 56.400 0.016 0.000 0.916 54 E CB 0.213 29.921 29.700 0.014 0.000 0.947 54 E HN 0.377 nan 8.360 nan 0.000 0.440 55 E N 0.797 121.003 120.200 0.011 0.000 4.028 55 E HA -0.191 4.161 4.350 0.003 0.000 0.343 55 E C 0.232 176.833 176.600 0.002 0.000 0.700 55 E CA 0.878 57.281 56.400 0.006 0.000 1.288 55 E CB -1.565 28.135 29.700 0.000 0.000 1.677 55 E HN 1.008 nan 8.360 nan 0.000 0.424 56 G N 1.641 110.444 108.800 0.006 0.000 2.374 56 G HA2 -0.317 3.645 3.960 0.003 0.000 0.289 56 G HA3 -0.317 3.645 3.960 0.003 0.000 0.289 56 G C -0.178 174.706 174.900 -0.026 0.000 1.004 56 G CA 1.466 46.569 45.100 0.006 0.000 1.292 56 G HN 0.259 nan 8.290 nan 0.000 0.502 57 K N 0.083 120.455 120.400 -0.047 0.000 2.426 57 K HA 0.423 4.745 4.320 0.003 0.000 0.251 57 K C 0.384 176.907 176.600 -0.128 0.000 0.941 57 K CA -0.947 55.292 56.287 -0.080 0.000 0.808 57 K CB 1.570 34.038 32.500 -0.054 0.000 1.265 57 K HN 0.319 nan 8.250 nan 0.000 0.432 58 E N 2.556 122.647 120.200 -0.182 0.000 2.452 58 E HA -0.009 4.343 4.350 0.003 0.000 0.261 58 E C -0.525 175.976 176.600 -0.165 0.000 0.987 58 E CA 0.563 56.814 56.400 -0.247 0.000 0.926 58 E CB 0.736 30.270 29.700 -0.277 0.000 0.934 58 E HN 0.346 nan 8.360 nan 0.000 0.452 59 M N 3.951 123.453 119.600 -0.164 0.000 2.183 59 M HA 0.313 4.795 4.480 0.003 0.000 0.277 59 M C -1.545 174.688 176.300 -0.113 0.000 0.995 59 M CA -0.388 54.850 55.300 -0.103 0.000 0.969 59 M CB 1.045 33.611 32.600 -0.058 0.000 1.659 59 M HN 0.434 nan 8.290 nan 0.000 0.462 60 I N 5.967 126.468 120.570 -0.115 0.000 2.379 60 I HA 0.068 4.240 4.170 0.003 0.000 0.290 60 I C 0.651 176.709 176.117 -0.099 0.000 1.063 60 I CA -0.034 61.171 61.300 -0.158 0.000 1.351 60 I CB 0.901 38.779 38.000 -0.202 0.000 1.410 60 I HN 0.834 nan 8.210 nan 0.000 0.505 61 L N 4.300 125.464 121.223 -0.099 0.000 2.354 61 L HA 0.149 4.491 4.340 0.003 0.000 0.212 61 L C 0.915 177.763 176.870 -0.037 0.000 1.091 61 L CA 0.599 55.414 54.840 -0.043 0.000 0.828 61 L CB 0.109 42.155 42.059 -0.020 0.000 0.973 61 L HN 0.660 nan 8.230 nan 0.000 0.461 62 S N -2.005 113.628 115.700 -0.112 0.000 2.611 62 S HA 0.487 4.959 4.470 0.003 0.000 0.268 62 S C -2.056 172.416 174.600 -0.213 0.000 1.156 62 S CA -0.485 57.677 58.200 -0.064 0.000 0.817 62 S CB 1.169 64.360 63.200 -0.016 0.000 1.122 62 S HN -0.002 nan 8.310 nan 0.000 0.466 63 Y N 1.408 121.699 120.300 -0.015 0.000 2.327 63 Y HA 0.554 5.106 4.550 0.004 0.000 0.325 63 Y C -0.467 175.416 175.900 -0.028 0.000 0.999 63 Y CA -0.554 57.529 58.100 -0.028 0.000 1.195 63 Y CB 1.495 39.938 38.460 -0.027 0.000 1.132 63 Y HN 0.535 nan 8.280 nan 0.000 0.455 64 L N 4.597 125.864 121.223 0.074 0.000 2.309 64 L HA 0.553 4.895 4.340 0.003 0.000 0.282 64 L C -0.414 176.458 176.870 0.005 0.000 1.036 64 L CA -0.629 54.225 54.840 0.023 0.000 0.806 64 L CB 1.040 43.089 42.059 -0.017 0.000 1.220 64 L HN 0.636 nan 8.230 nan 0.000 0.429 65 N N 0.717 119.398 118.700 -0.033 0.000 2.653 65 N HA 0.214 4.956 4.740 0.003 0.000 0.294 65 N C -0.906 174.522 175.510 -0.136 0.000 1.305 65 N CA -0.829 52.189 53.050 -0.054 0.000 0.827 65 N CB 0.843 39.312 38.487 -0.029 0.000 1.415 65 N HN 0.505 nan 8.380 nan 0.000 0.546 66 Q N -0.094 119.635 119.800 -0.119 0.000 2.348 66 Q HA 0.115 4.457 4.340 0.003 0.000 0.331 66 Q C 0.821 176.678 176.000 -0.237 0.000 1.099 66 Q CA 1.566 57.270 55.803 -0.165 0.000 1.021 66 Q CB -0.105 28.592 28.738 -0.067 0.000 1.166 66 Q HN 0.840 nan 8.270 nan 0.000 0.393 67 G N 3.463 112.003 108.800 -0.434 0.000 2.363 67 G HA2 -0.249 3.712 3.960 0.003 0.000 0.238 67 G HA3 -0.249 3.712 3.960 0.003 0.000 0.238 67 G C -0.356 174.169 174.900 -0.624 0.000 1.062 67 G CA 0.259 45.122 45.100 -0.395 0.000 0.629 67 G HN 0.706 nan 8.290 nan 0.000 0.514 68 D N 0.696 120.798 120.400 -0.497 0.000 2.255 68 D HA 0.624 5.266 4.640 0.003 0.000 0.249 68 D C 0.178 176.209 176.300 -0.448 0.000 1.078 68 D CA -0.048 53.736 54.000 -0.359 0.000 0.896 68 D CB 0.676 41.402 40.800 -0.124 0.000 1.194 68 D HN 0.123 nan 8.370 nan 0.000 0.429 69 F N 0.868 120.797 119.950 -0.035 0.000 2.440 69 F HA 0.514 5.044 4.527 0.004 0.000 0.328 69 F C 0.856 176.697 175.800 0.068 0.000 1.070 69 F CA -0.728 57.300 58.000 0.048 0.000 1.011 69 F CB 0.979 40.056 39.000 0.128 0.000 1.226 69 F HN 0.066 nan 8.300 nan 0.000 0.491 70 I N -0.145 120.642 120.570 0.361 0.000 3.436 70 I HA 0.413 4.585 4.170 0.003 0.000 0.296 70 I C 1.047 177.338 176.117 0.290 0.000 1.143 70 I CA -1.107 60.348 61.300 0.257 0.000 1.009 70 I CB 1.217 39.333 38.000 0.192 0.000 1.301 70 I HN 0.710 nan 8.210 nan 0.000 0.503 71 G N 2.097 111.044 108.800 0.244 0.000 2.485 71 G HA2 -0.285 3.677 3.960 0.003 0.000 0.320 71 G HA3 -0.285 3.677 3.960 0.003 0.000 0.320 71 G C 0.973 176.043 174.900 0.282 0.000 0.882 71 G CA 1.096 46.362 45.100 0.276 0.000 0.878 71 G HN 0.834 nan 8.290 nan 0.000 0.509 72 E N -0.689 119.628 120.200 0.195 0.000 2.427 72 E HA -0.019 4.333 4.350 0.003 0.000 0.196 72 E C 2.093 178.774 176.600 0.135 0.000 1.028 72 E CA 0.561 57.023 56.400 0.102 0.000 0.864 72 E CB -0.263 29.474 29.700 0.062 0.000 0.813 72 E HN 0.460 nan 8.360 nan 0.000 0.514 73 L N 1.077 122.398 121.223 0.163 0.000 2.156 73 L HA 0.086 4.428 4.340 0.003 0.000 0.208 73 L C 2.608 179.575 176.870 0.161 0.000 1.095 73 L CA 1.703 56.659 54.840 0.192 0.000 0.770 73 L CB -0.782 41.351 42.059 0.122 0.000 0.914 73 L HN 0.264 nan 8.230 nan 0.000 0.439 74 G N -0.485 108.342 108.800 0.045 0.000 2.448 74 G HA2 -0.216 3.746 3.960 0.003 0.000 0.218 74 G HA3 -0.216 3.746 3.960 0.003 0.000 0.218 74 G C 1.607 176.175 174.900 -0.552 0.000 1.135 74 G CA 0.402 45.456 45.100 -0.076 0.000 0.784 74 G HN 0.293 nan 8.290 nan 0.000 0.543 75 L N -0.239 120.388 121.223 -0.993 0.000 2.263 75 L HA -0.004 4.338 4.340 0.003 0.000 0.216 75 L C 1.964 178.327 176.870 -0.844 0.000 1.111 75 L CA 1.605 55.672 54.840 -1.288 0.000 0.773 75 L CB -0.367 41.025 42.059 -1.113 0.000 0.906 75 L HN 0.278 nan 8.230 nan 0.000 0.439 76 F N -1.048 118.752 119.950 -0.249 0.000 2.622 76 F HA 0.205 4.733 4.527 0.002 0.000 0.288 76 F C 1.190 176.935 175.800 -0.091 0.000 1.120 76 F CA -0.195 57.730 58.000 -0.125 0.000 1.423 76 F CB -0.075 38.876 39.000 -0.082 0.000 1.127 76 F HN -0.010 nan 8.300 nan 0.000 0.588 77 E N 1.655 121.902 120.200 0.077 0.000 2.282 77 E HA 0.111 4.463 4.350 0.003 0.000 0.247 77 E C -0.523 176.093 176.600 0.027 0.000 1.113 77 E CA -0.254 56.179 56.400 0.056 0.000 1.095 77 E CB 0.173 29.913 29.700 0.066 0.000 1.328 77 E HN 0.224 nan 8.360 nan 0.000 0.463 78 E N 0.992 121.202 120.200 0.016 0.000 2.529 78 E HA 0.058 4.410 4.350 0.003 0.000 0.259 78 E C 0.532 177.165 176.600 0.054 0.000 0.966 78 E CA 0.775 57.198 56.400 0.037 0.000 0.937 78 E CB 0.255 29.974 29.700 0.032 0.000 0.923 78 E HN 0.628 nan 8.360 nan 0.000 0.468 79 G N 3.637 112.482 108.800 0.074 0.000 2.546 79 G HA2 -0.286 3.676 3.960 0.003 0.000 0.285 79 G HA3 -0.286 3.676 3.960 0.003 0.000 0.285 79 G C -0.460 174.474 174.900 0.057 0.000 1.105 79 G CA 0.323 45.459 45.100 0.060 0.000 1.189 79 G HN 0.523 nan 8.290 nan 0.000 0.534 80 Q N -0.507 119.338 119.800 0.074 0.000 2.331 80 Q HA 0.590 4.932 4.340 0.003 0.000 0.272 80 Q C 0.059 176.097 176.000 0.062 0.000 1.062 80 Q CA -0.849 54.993 55.803 0.066 0.000 0.806 80 Q CB 1.796 30.580 28.738 0.077 0.000 1.312 80 Q HN 0.370 nan 8.270 nan 0.000 0.431 81 E N 1.246 121.469 120.200 0.039 0.000 2.855 81 E HA 0.289 4.641 4.350 0.003 0.000 0.259 81 E C -0.858 175.762 176.600 0.033 0.000 1.390 81 E CA -0.144 56.269 56.400 0.022 0.000 1.069 81 E CB 0.674 30.375 29.700 0.001 0.000 1.172 81 E HN 0.517 nan 8.360 nan 0.000 0.668 82 R N -0.470 120.037 120.500 0.012 0.000 2.810 82 R HA 0.313 4.655 4.340 0.003 0.000 0.280 82 R C -0.087 176.210 176.300 -0.006 0.000 1.517 82 R CA -0.237 55.876 56.100 0.022 0.000 1.063 82 R CB 0.505 30.831 30.300 0.042 0.000 1.275 82 R HN 0.371 nan 8.270 nan 0.000 0.464 83 S N 1.664 117.368 115.700 0.007 0.000 2.422 83 S HA -0.343 4.129 4.470 0.003 0.000 0.241 83 S C 1.584 176.208 174.600 0.040 0.000 1.076 83 S CA 1.727 59.939 58.200 0.019 0.000 1.066 83 S CB -0.510 62.719 63.200 0.048 0.000 0.890 83 S HN 0.905 nan 8.310 nan 0.000 0.465 84 A N 1.398 124.244 122.820 0.044 0.000 2.779 84 A HA 0.076 4.397 4.320 0.003 0.000 0.717 84 A C 0.197 177.852 177.584 0.118 0.000 1.734 84 A CA 0.879 52.954 52.037 0.065 0.000 2.192 84 A CB -0.179 18.837 19.000 0.026 0.000 1.360 84 A HN 0.637 nan 8.150 nan 0.000 0.698 85 W N -2.324 118.923 121.300 -0.088 0.000 3.298 85 W HA 0.515 5.178 4.660 0.005 0.000 0.302 85 W C -1.876 174.545 176.519 -0.163 0.000 1.255 85 W CA -0.414 56.864 57.345 -0.111 0.000 1.196 85 W CB 1.290 30.699 29.460 -0.085 0.000 1.364 85 W HN 0.688 nan 8.180 nan 0.000 0.566 86 V N 3.779 123.718 119.914 0.041 0.000 3.114 86 V HA 0.760 4.882 4.120 0.003 0.000 0.308 86 V C -0.815 175.203 176.094 -0.128 0.000 1.168 86 V CA -0.984 61.251 62.300 -0.109 0.000 1.015 86 V CB 2.851 34.533 31.823 -0.235 0.000 1.050 86 V HN 0.487 nan 8.190 nan 0.000 0.433 87 R N 1.194 121.590 120.500 -0.173 0.000 2.736 87 R HA 0.579 4.921 4.340 0.003 0.000 0.250 87 R C -1.038 175.171 176.300 -0.150 0.000 1.098 87 R CA -0.541 55.459 56.100 -0.167 0.000 0.978 87 R CB 1.739 31.967 30.300 -0.121 0.000 1.263 87 R HN 0.920 nan 8.270 nan 0.000 0.460 88 A N 2.190 124.931 122.820 -0.132 0.000 2.454 88 A HA 0.130 4.452 4.320 0.003 0.000 0.260 88 A C 0.940 178.511 177.584 -0.021 0.000 1.106 88 A CA 0.012 52.008 52.037 -0.068 0.000 0.780 88 A CB 0.556 19.546 19.000 -0.017 0.000 1.044 88 A HN 0.871 nan 8.150 nan 0.000 0.498 89 K N 1.361 121.767 120.400 0.011 0.000 2.116 89 K HA -0.028 4.294 4.320 0.003 0.000 0.203 89 K C 0.683 177.302 176.600 0.032 0.000 1.052 89 K CA 1.657 57.971 56.287 0.044 0.000 0.952 89 K CB 0.042 32.621 32.500 0.132 0.000 0.729 89 K HN 0.865 nan 8.250 nan 0.000 0.446 90 T N -2.492 112.082 114.554 0.033 0.000 2.916 90 T HA 0.619 4.971 4.350 0.003 0.000 0.292 90 T C -0.606 174.121 174.700 0.046 0.000 1.064 90 T CA -0.906 61.213 62.100 0.031 0.000 1.011 90 T CB 1.704 70.586 68.868 0.024 0.000 1.152 90 T HN 0.131 nan 8.240 nan 0.000 0.510 91 A N 0.924 123.774 122.820 0.049 0.000 2.545 91 A HA 0.493 4.814 4.320 0.003 0.000 0.253 91 A C 0.888 178.519 177.584 0.079 0.000 1.074 91 A CA -0.258 51.821 52.037 0.070 0.000 0.760 91 A CB -1.768 17.263 19.000 0.052 0.000 1.005 91 A HN 1.634 nan 8.150 nan 0.000 0.506 92 C N 1.379 120.752 119.300 0.123 0.000 3.080 92 C HA 0.851 5.313 4.460 0.003 0.000 0.307 92 C C -0.599 174.503 174.990 0.187 0.000 1.311 92 C CA -0.943 58.151 59.018 0.126 0.000 1.533 92 C CB 1.190 28.990 27.740 0.100 0.000 1.970 92 C HN 0.823 nan 8.230 nan 0.000 0.467 93 E N 0.915 121.209 120.200 0.157 0.000 2.158 93 E HA 0.616 4.968 4.350 0.003 0.000 0.271 93 E C -1.223 175.510 176.600 0.221 0.000 0.911 93 E CA -0.490 56.018 56.400 0.179 0.000 0.767 93 E CB 2.156 31.926 29.700 0.117 0.000 1.120 93 E HN 0.570 nan 8.360 nan 0.000 0.405 94 V N 2.039 122.147 119.914 0.324 0.000 2.483 94 V HA 0.499 4.621 4.120 0.003 0.000 0.297 94 V C -0.119 176.182 176.094 0.344 0.000 1.027 94 V CA -0.875 61.634 62.300 0.349 0.000 0.855 94 V CB 1.556 33.617 31.823 0.398 0.000 0.995 94 V HN 0.780 nan 8.190 nan 0.000 0.424 95 A N 4.636 127.644 122.820 0.314 0.000 2.327 95 A HA 0.809 5.131 4.320 0.003 0.000 0.283 95 A C 0.015 177.753 177.584 0.256 0.000 1.127 95 A CA -0.389 51.775 52.037 0.211 0.000 0.810 95 A CB 0.533 19.634 19.000 0.169 0.000 1.066 95 A HN 0.999 nan 8.150 nan 0.000 0.492 96 E N 1.236 121.512 120.200 0.126 0.000 2.393 96 E HA 0.806 5.158 4.350 0.003 0.000 0.273 96 E C -1.413 175.150 176.600 -0.061 0.000 0.918 96 E CA -0.758 55.644 56.400 0.004 0.000 0.773 96 E CB 1.967 31.629 29.700 -0.062 0.000 1.275 96 E HN 0.592 nan 8.360 nan 0.000 0.451 97 I N 1.305 121.795 120.570 -0.134 0.000 2.787 97 I HA 0.201 4.373 4.170 0.003 0.000 0.294 97 I C -0.941 175.113 176.117 -0.105 0.000 1.365 97 I CA -0.649 60.604 61.300 -0.079 0.000 1.029 97 I CB 2.358 40.323 38.000 -0.059 0.000 1.313 97 I HN 0.870 nan 8.210 nan 0.000 0.431 98 S N 5.404 121.074 115.700 -0.051 0.000 2.552 98 S HA 0.077 4.549 4.470 0.003 0.000 0.289 98 S C 0.959 175.589 174.600 0.051 0.000 1.304 98 S CA 0.077 58.233 58.200 -0.072 0.000 1.063 98 S CB 0.334 63.529 63.200 -0.008 0.000 0.848 98 S HN 0.683 nan 8.310 nan 0.000 0.499 99 Y N 1.663 121.961 120.300 -0.004 0.000 2.228 99 Y HA -0.203 4.348 4.550 0.002 0.000 0.285 99 Y C 2.597 178.545 175.900 0.079 0.000 1.178 99 Y CA 1.126 59.237 58.100 0.018 0.000 1.202 99 Y CB -0.126 38.319 38.460 -0.024 0.000 0.974 99 Y HN 0.634 nan 8.280 nan 0.000 0.527 100 K N 0.679 121.200 120.400 0.202 0.000 1.984 100 K HA -0.199 4.123 4.320 0.003 0.000 0.209 100 K C 2.030 178.701 176.600 0.119 0.000 1.046 100 K CA 1.391 57.757 56.287 0.131 0.000 0.934 100 K CB -0.388 32.161 32.500 0.082 0.000 0.717 100 K HN 0.219 nan 8.250 nan 0.000 0.438 101 K N 0.166 120.634 120.400 0.113 0.000 2.057 101 K HA -0.145 4.177 4.320 0.003 0.000 0.207 101 K C 2.118 178.791 176.600 0.123 0.000 1.049 101 K CA 1.104 57.445 56.287 0.089 0.000 0.931 101 K CB -0.334 32.202 32.500 0.059 0.000 0.714 101 K HN -0.008 nan 8.250 nan 0.000 0.440 102 F N 1.877 121.857 119.950 0.051 0.000 2.154 102 F HA -0.172 4.356 4.527 0.002 0.000 0.301 102 F C 1.901 177.736 175.800 0.058 0.000 1.087 102 F CA 1.567 59.619 58.000 0.087 0.000 1.274 102 F CB -0.007 39.074 39.000 0.135 0.000 1.009 102 F HN -0.018 nan 8.300 nan 0.000 0.485 103 R N -0.183 120.374 120.500 0.095 0.000 2.189 103 R HA -0.136 4.206 4.340 0.003 0.000 0.223 103 R C 2.105 178.366 176.300 -0.065 0.000 1.092 103 R CA 1.329 57.416 56.100 -0.022 0.000 0.989 103 R CB -0.326 29.996 30.300 0.037 0.000 0.876 103 R HN 0.520 nan 8.270 nan 0.000 0.457 104 Q N 0.282 120.062 119.800 -0.034 0.000 2.089 104 Q HA -0.021 4.321 4.340 0.003 0.000 0.195 104 Q C 2.270 178.249 176.000 -0.035 0.000 0.963 104 Q CA 0.830 56.621 55.803 -0.021 0.000 0.834 104 Q CB 0.006 28.750 28.738 0.011 0.000 0.906 104 Q HN 0.280 nan 8.270 nan 0.000 0.452 105 L N 0.830 122.014 121.223 -0.065 0.000 1.990 105 L HA -0.257 4.085 4.340 0.003 0.000 0.213 105 L C 2.305 179.162 176.870 -0.022 0.000 1.072 105 L CA 0.826 55.670 54.840 0.006 0.000 0.755 105 L CB -0.717 41.294 42.059 -0.079 0.000 0.889 105 L HN 0.291 nan 8.230 nan 0.000 0.432 106 I N -0.120 120.294 120.570 -0.261 0.000 2.227 106 I HA -0.358 3.814 4.170 0.003 0.000 0.250 106 I C 2.717 178.766 176.117 -0.112 0.000 1.087 106 I CA 1.686 62.837 61.300 -0.247 0.000 1.352 106 I CB -1.264 36.560 38.000 -0.292 0.000 1.043 106 I HN 0.476 nan 8.210 nan 0.000 0.425 107 Q N 0.073 119.830 119.800 -0.072 0.000 2.046 107 Q HA -0.073 4.269 4.340 0.003 0.000 0.200 107 Q C 2.598 178.577 176.000 -0.035 0.000 0.975 107 Q CA 1.144 56.921 55.803 -0.043 0.000 0.836 107 Q CB -0.704 28.020 28.738 -0.023 0.000 0.896 107 Q HN 0.409 nan 8.270 nan 0.000 0.428 108 V N 1.659 121.573 119.914 -0.000 0.000 2.237 108 V HA -0.148 3.974 4.120 0.003 0.000 0.245 108 V C 1.053 177.074 176.094 -0.122 0.000 1.046 108 V CA 1.546 63.845 62.300 -0.002 0.000 1.007 108 V CB -0.266 31.636 31.823 0.132 0.000 0.638 108 V HN 0.324 nan 8.190 nan 0.000 0.445 109 N N -0.030 118.554 118.700 -0.194 0.000 2.648 109 N HA 0.239 4.980 4.740 0.003 0.000 0.261 109 N C -2.324 173.046 175.510 -0.234 0.000 1.138 109 N CA -1.824 51.007 53.050 -0.365 0.000 0.804 109 N CB 1.667 39.625 38.487 -0.881 0.000 1.237 109 N HN 0.079 nan 8.380 nan 0.000 0.532 110 P HA -0.051 nan 4.420 nan 0.000 0.242 110 P C 0.622 177.870 177.300 -0.087 0.000 1.198 110 P CA 0.471 63.507 63.100 -0.107 0.000 0.756 110 P CB 0.517 32.169 31.700 -0.079 0.000 0.911 111 D N 0.293 120.626 120.400 -0.110 0.000 2.144 111 D HA -0.116 4.526 4.640 0.003 0.000 0.200 111 D C 1.615 177.904 176.300 -0.018 0.000 0.978 111 D CA 0.897 54.856 54.000 -0.067 0.000 0.833 111 D CB 0.034 40.777 40.800 -0.096 0.000 0.961 111 D HN 0.045 nan 8.370 nan 0.000 0.470 112 I N 1.038 121.609 120.570 0.001 0.000 2.454 112 I HA -0.211 3.961 4.170 0.003 0.000 0.254 112 I C 2.231 178.352 176.117 0.006 0.000 1.156 112 I CA 0.467 61.777 61.300 0.016 0.000 1.433 112 I CB -0.467 37.579 38.000 0.077 0.000 1.082 112 I HN 0.112 nan 8.210 nan 0.000 0.432 113 L N -0.597 120.624 121.223 -0.004 0.000 2.156 113 L HA -0.070 4.272 4.340 0.003 0.000 0.208 113 L C 2.261 179.147 176.870 0.026 0.000 1.095 113 L CA 1.632 56.492 54.840 0.034 0.000 0.770 113 L CB -0.462 41.596 42.059 -0.002 0.000 0.914 113 L HN 0.089 nan 8.230 nan 0.000 0.439 114 M N -0.492 119.119 119.600 0.018 0.000 2.126 114 M HA -0.253 4.229 4.480 0.003 0.000 0.259 114 M C 2.462 178.804 176.300 0.071 0.000 1.073 114 M CA 1.757 57.078 55.300 0.035 0.000 1.103 114 M CB -1.381 31.233 32.600 0.025 0.000 1.284 114 M HN 0.193 nan 8.290 nan 0.000 0.420 115 R N 0.092 120.653 120.500 0.102 0.000 2.154 115 R HA -0.207 4.135 4.340 0.003 0.000 0.248 115 R C 2.102 178.585 176.300 0.305 0.000 1.155 115 R CA 1.383 57.618 56.100 0.225 0.000 0.979 115 R CB -0.354 30.102 30.300 0.262 0.000 0.869 115 R HN 0.258 nan 8.270 nan 0.000 0.452 116 L N -0.472 120.754 121.223 0.004 0.000 1.982 116 L HA -0.046 4.296 4.340 0.003 0.000 0.206 116 L C 1.943 178.801 176.870 -0.020 0.000 1.078 116 L CA 1.969 56.639 54.840 -0.283 0.000 0.749 116 L CB -0.689 41.116 42.059 -0.422 0.000 0.894 116 L HN 0.053 nan 8.230 nan 0.000 0.436 117 S N 0.332 116.049 115.700 0.029 0.000 2.407 117 S HA -0.262 4.210 4.470 0.003 0.000 0.235 117 S C 2.084 176.725 174.600 0.070 0.000 1.036 117 S CA 1.169 59.405 58.200 0.061 0.000 1.013 117 S CB -0.870 62.365 63.200 0.059 0.000 0.820 117 S HN 0.660 nan 8.310 nan 0.000 0.476 118 A N 1.362 124.238 122.820 0.092 0.000 1.883 118 A HA -0.262 4.060 4.320 0.003 0.000 0.217 118 A C 2.154 179.814 177.584 0.127 0.000 1.186 118 A CA 1.960 54.060 52.037 0.105 0.000 0.624 118 A CB -0.837 18.239 19.000 0.126 0.000 0.822 118 A HN 0.571 nan 8.150 nan 0.000 0.444 119 Q N -1.035 118.882 119.800 0.195 0.000 1.975 119 Q HA -0.213 4.129 4.340 0.003 0.000 0.205 119 Q C 2.190 178.267 176.000 0.127 0.000 0.990 119 Q CA 1.979 57.901 55.803 0.199 0.000 0.845 119 Q CB -0.257 28.687 28.738 0.344 0.000 0.913 119 Q HN 0.647 nan 8.270 nan 0.000 0.420 120 M N -0.252 119.416 119.600 0.113 0.000 2.128 120 M HA -0.334 4.148 4.480 0.003 0.000 0.253 120 M C 2.176 178.504 176.300 0.046 0.000 1.079 120 M CA 1.984 57.325 55.300 0.069 0.000 1.082 120 M CB -0.398 32.225 32.600 0.039 0.000 1.335 120 M HN 0.476 nan 8.290 nan 0.000 0.401 121 A N -0.514 122.332 122.820 0.044 0.000 1.872 121 A HA -0.157 4.165 4.320 0.003 0.000 0.214 121 A C 2.131 179.736 177.584 0.036 0.000 1.187 121 A CA 1.360 53.414 52.037 0.029 0.000 0.614 121 A CB -0.657 18.359 19.000 0.027 0.000 0.826 121 A HN 0.379 nan 8.150 nan 0.000 0.442 122 R N 0.192 120.723 120.500 0.051 0.000 2.094 122 R HA -0.175 4.167 4.340 0.003 0.000 0.239 122 R C 2.346 178.673 176.300 0.045 0.000 1.137 122 R CA 2.162 58.291 56.100 0.049 0.000 0.943 122 R CB -0.633 29.704 30.300 0.063 0.000 0.850 122 R HN 0.604 nan 8.270 nan 0.000 0.433 123 R N 0.402 120.935 120.500 0.054 0.000 2.120 123 R HA -0.080 4.262 4.340 0.003 0.000 0.234 123 R C 2.521 178.844 176.300 0.037 0.000 1.123 123 R CA 1.204 57.334 56.100 0.050 0.000 0.975 123 R CB -0.314 30.023 30.300 0.060 0.000 0.866 123 R HN 0.308 nan 8.270 nan 0.000 0.446 124 L N 0.710 121.952 121.223 0.031 0.000 1.976 124 L HA -0.242 4.100 4.340 0.003 0.000 0.209 124 L C 2.461 179.340 176.870 0.015 0.000 1.071 124 L CA 1.873 56.724 54.840 0.018 0.000 0.746 124 L CB -0.447 41.617 42.059 0.009 0.000 0.890 124 L HN 0.261 nan 8.230 nan 0.000 0.432 125 Q N -0.267 119.542 119.800 0.015 0.000 2.250 125 Q HA -0.267 4.075 4.340 0.003 0.000 0.215 125 Q C 1.772 177.778 176.000 0.011 0.000 1.002 125 Q CA 2.891 58.700 55.803 0.010 0.000 0.910 125 Q CB -0.695 28.051 28.738 0.013 0.000 0.939 125 Q HN 0.514 nan 8.270 nan 0.000 0.416 126 V N -0.461 119.464 119.914 0.019 0.000 2.490 126 V HA -0.255 3.867 4.120 0.003 0.000 0.250 126 V C 2.138 178.245 176.094 0.022 0.000 1.061 126 V CA 2.069 64.383 62.300 0.023 0.000 1.064 126 V CB -0.981 30.862 31.823 0.033 0.000 0.670 126 V HN 0.444 nan 8.190 nan 0.000 0.461 127 T N -0.002 114.563 114.554 0.018 0.000 2.732 127 T HA -0.131 4.221 4.350 0.003 0.000 0.261 127 T C 2.068 176.772 174.700 0.006 0.000 1.040 127 T CA 1.789 63.899 62.100 0.016 0.000 1.145 127 T CB -0.252 68.624 68.868 0.013 0.000 0.866 127 T HN 0.535 nan 8.240 nan 0.000 0.427 128 S N 1.517 117.215 115.700 -0.002 0.000 2.469 128 S HA -0.047 4.425 4.470 0.003 0.000 0.238 128 S C 1.372 175.954 174.600 -0.029 0.000 0.998 128 S CA 0.674 58.865 58.200 -0.015 0.000 0.957 128 S CB -0.270 62.921 63.200 -0.016 0.000 0.764 128 S HN 0.579 nan 8.310 nan 0.000 0.514 129 E N 0.627 120.814 120.200 -0.022 0.000 2.320 129 E HA 0.181 4.533 4.350 0.003 0.000 0.189 129 E C 0.136 176.709 176.600 -0.045 0.000 1.100 129 E CA 0.189 56.565 56.400 -0.040 0.000 1.009 129 E CB 0.241 29.930 29.700 -0.019 0.000 1.145 129 E HN 0.372 nan 8.360 nan 0.000 0.454 134 L N -0.112 121.161 121.223 0.084 0.000 2.012 134 L HA -0.093 4.249 4.340 0.003 0.000 0.210 134 L C 2.575 179.488 176.870 0.070 0.000 1.073 134 L CA 2.423 57.303 54.840 0.066 0.000 0.748 134 L CB -0.833 41.251 42.059 0.040 0.000 0.891 134 L HN 0.789 nan 8.230 nan 0.000 0.431 135 A N -0.359 122.509 122.820 0.080 0.000 1.940 135 A HA -0.264 4.058 4.320 0.003 0.000 0.219 135 A C 2.172 179.818 177.584 0.103 0.000 1.176 135 A CA 1.606 53.688 52.037 0.074 0.000 0.631 135 A CB -0.778 18.265 19.000 0.071 0.000 0.814 135 A HN 0.419 nan 8.150 nan 0.000 0.446 136 F N 0.526 120.475 119.950 -0.001 0.000 2.146 136 F HA -0.053 4.476 4.527 0.003 0.000 0.298 136 F C 1.835 177.634 175.800 -0.001 0.000 1.096 136 F CA 1.505 59.504 58.000 -0.001 0.000 1.275 136 F CB -0.268 38.731 39.000 -0.000 0.000 1.008 136 F HN 0.126 nan 8.300 nan 0.000 0.480 137 L N -0.172 121.048 121.223 -0.005 0.000 2.191 137 L HA -0.184 4.158 4.340 0.003 0.000 0.212 137 L C 2.074 178.870 176.870 -0.123 0.000 1.103 137 L CA 1.349 56.132 54.840 -0.097 0.000 0.769 137 L CB -0.811 41.260 42.059 0.020 0.000 0.908 137 L HN 0.125 nan 8.230 nan 0.000 0.438 138 D N 0.042 120.396 120.400 -0.077 0.000 2.084 138 D HA -0.141 4.501 4.640 0.003 0.000 0.196 138 D C 2.214 178.455 176.300 -0.100 0.000 0.985 138 D CA 1.085 55.047 54.000 -0.064 0.000 0.826 138 D CB 0.100 40.883 40.800 -0.029 0.000 0.978 138 D HN 0.003 nan 8.370 nan 0.000 0.456 139 V N 0.318 120.151 119.914 -0.135 0.000 2.407 139 V HA -0.236 3.886 4.120 0.003 0.000 0.248 139 V C 2.466 178.442 176.094 -0.198 0.000 1.055 139 V CA 2.040 64.251 62.300 -0.149 0.000 1.049 139 V CB -0.912 30.820 31.823 -0.151 0.000 0.662 139 V HN 0.264 nan 8.190 nan 0.000 0.455 140 T N 0.574 114.944 114.554 -0.307 0.000 2.720 140 T HA -0.153 4.199 4.350 0.003 0.000 0.268 140 T C 1.932 176.538 174.700 -0.157 0.000 1.037 140 T CA 1.656 63.584 62.100 -0.286 0.000 1.144 140 T CB -0.680 67.972 68.868 -0.360 0.000 0.864 140 T HN 0.619 nan 8.240 nan 0.000 0.444 141 G N 1.184 109.909 108.800 -0.124 0.000 2.408 141 G HA2 -0.159 3.803 3.960 0.003 0.000 0.217 141 G HA3 -0.159 3.803 3.960 0.003 0.000 0.217 141 G C 1.742 176.602 174.900 -0.066 0.000 1.150 141 G CA 0.155 45.208 45.100 -0.078 0.000 0.776 141 G HN 0.405 nan 8.290 nan 0.000 0.542 142 R N -0.113 120.344 120.500 -0.072 0.000 2.066 142 R HA 0.059 4.401 4.340 0.003 0.000 0.232 142 R C 2.561 178.827 176.300 -0.058 0.000 1.131 142 R CA 1.118 57.184 56.100 -0.057 0.000 0.955 142 R CB -0.414 29.853 30.300 -0.054 0.000 0.851 142 R HN 0.375 nan 8.270 nan 0.000 0.432 143 I N 0.705 121.232 120.570 -0.073 0.000 2.179 143 I HA -0.247 3.925 4.170 0.003 0.000 0.242 143 I C 2.662 178.742 176.117 -0.061 0.000 1.088 143 I CA 1.231 62.491 61.300 -0.067 0.000 1.357 143 I CB -0.503 37.448 38.000 -0.081 0.000 1.051 143 I HN 0.178 nan 8.210 nan 0.000 0.409 144 A N 0.193 122.975 122.820 -0.064 0.000 1.940 144 A HA -0.301 4.021 4.320 0.003 0.000 0.219 144 A C 2.341 179.899 177.584 -0.043 0.000 1.176 144 A CA 1.998 54.002 52.037 -0.053 0.000 0.631 144 A CB -0.747 18.223 19.000 -0.050 0.000 0.814 144 A HN 0.543 nan 8.150 nan 0.000 0.446 145 Q N -0.835 118.941 119.800 -0.041 0.000 2.084 145 Q HA -0.157 4.185 4.340 0.003 0.000 0.202 145 Q C 2.029 178.010 176.000 -0.031 0.000 0.978 145 Q CA 2.069 57.853 55.803 -0.032 0.000 0.844 145 Q CB -0.302 28.418 28.738 -0.030 0.000 0.898 145 Q HN 0.598 nan 8.270 nan 0.000 0.426 146 T N 1.672 116.205 114.554 -0.035 0.000 2.684 146 T HA -0.144 4.208 4.350 0.003 0.000 0.267 146 T C 1.826 176.506 174.700 -0.034 0.000 1.036 146 T CA 1.435 63.516 62.100 -0.033 0.000 1.148 146 T CB -0.235 68.612 68.868 -0.034 0.000 0.863 146 T HN 0.258 nan 8.240 nan 0.000 0.436 147 L N 0.314 121.512 121.223 -0.042 0.000 2.083 147 L HA -0.009 4.333 4.340 0.003 0.000 0.209 147 L C 2.491 179.336 176.870 -0.041 0.000 1.083 147 L CA 0.908 55.719 54.840 -0.048 0.000 0.752 147 L CB -0.594 41.428 42.059 -0.061 0.000 0.899 147 L HN 0.221 nan 8.230 nan 0.000 0.433 148 L N 0.090 121.292 121.223 -0.035 0.000 2.017 148 L HA -0.248 4.094 4.340 0.003 0.000 0.208 148 L C 2.204 179.061 176.870 -0.021 0.000 1.073 148 L CA 1.798 56.623 54.840 -0.026 0.000 0.745 148 L CB -0.303 41.743 42.059 -0.022 0.000 0.894 148 L HN 0.338 nan 8.230 nan 0.000 0.432 149 N N -0.533 118.154 118.700 -0.021 0.000 2.149 149 N HA -0.215 4.527 4.740 0.003 0.000 0.188 149 N C 1.827 177.327 175.510 -0.016 0.000 1.019 149 N CA 1.170 54.210 53.050 -0.017 0.000 0.857 149 N CB -0.133 38.344 38.487 -0.017 0.000 0.997 149 N HN 0.342 nan 8.380 nan 0.000 0.426 150 L N 0.301 121.511 121.223 -0.020 0.000 2.217 150 L HA -0.006 4.336 4.340 0.003 0.000 0.211 150 L C 2.391 179.251 176.870 -0.018 0.000 1.107 150 L CA 0.287 55.116 54.840 -0.020 0.000 0.783 150 L CB -0.306 41.738 42.059 -0.025 0.000 0.919 150 L HN 0.224 nan 8.230 nan 0.000 0.442 151 A N -0.013 122.796 122.820 -0.019 0.000 1.970 151 A HA -0.119 4.203 4.320 0.003 0.000 0.216 151 A C 2.151 179.731 177.584 -0.005 0.000 1.170 151 A CA 1.064 53.093 52.037 -0.014 0.000 0.645 151 A CB -0.117 18.873 19.000 -0.017 0.000 0.816 151 A HN 0.284 nan 8.150 nan 0.000 0.447 152 K N -0.063 120.333 120.400 -0.006 0.000 2.404 152 K HA 0.085 4.406 4.320 0.003 0.000 0.194 152 K C -0.070 176.528 176.600 -0.003 0.000 1.023 152 K CA -0.052 56.234 56.287 -0.003 0.000 1.094 152 K CB 0.197 32.695 32.500 -0.004 0.000 0.841 152 K HN 0.425 nan 8.250 nan 0.000 0.523 153 Q N 0.504 120.301 119.800 -0.005 0.000 2.340 153 Q HA 0.068 4.410 4.340 0.003 0.000 0.249 153 Q C -1.879 174.120 176.000 -0.002 0.000 0.957 153 Q CA -1.641 54.159 55.803 -0.005 0.000 0.882 153 Q CB 0.463 29.197 28.738 -0.007 0.000 1.235 153 Q HN -0.079 nan 8.270 nan 0.000 0.439 154 P HA -0.129 nan 4.420 nan 0.000 0.222 154 P C -0.101 177.199 177.300 0.001 0.000 1.147 154 P CA 1.117 64.218 63.100 0.000 0.000 0.790 154 P CB 0.199 31.898 31.700 -0.000 0.000 0.780 155 D N -1.414 118.986 120.400 -0.000 0.000 2.460 155 D HA 0.278 4.920 4.640 0.003 0.000 0.229 155 D C 0.199 176.499 176.300 0.001 0.000 1.170 155 D CA -0.536 53.464 54.000 0.000 0.000 0.827 155 D CB -0.598 40.201 40.800 -0.002 0.000 0.973 155 D HN 0.022 nan 8.370 nan 0.000 0.496 156 A N 0.554 123.375 122.820 0.002 0.000 2.303 156 A HA 0.601 4.923 4.320 0.003 0.000 0.317 156 A C 0.194 177.785 177.584 0.013 0.000 1.149 156 A CA -0.733 51.306 52.037 0.004 0.000 0.822 156 A CB 0.657 19.658 19.000 0.002 0.000 1.131 156 A HN 0.154 nan 8.150 nan 0.000 0.493 157 M N 1.490 121.101 119.600 0.019 0.000 2.249 157 M HA 0.257 4.739 4.480 0.003 0.000 0.351 157 M C 0.086 176.420 176.300 0.057 0.000 1.180 157 M CA 0.136 55.458 55.300 0.036 0.000 1.127 157 M CB 0.850 33.476 32.600 0.043 0.000 1.546 157 M HN 0.666 nan 8.290 nan 0.000 0.461 158 T N 3.146 117.733 114.554 0.055 0.000 2.737 158 T HA 0.180 4.532 4.350 0.003 0.000 0.296 158 T C -0.118 174.641 174.700 0.099 0.000 0.922 158 T CA -0.030 62.108 62.100 0.064 0.000 1.079 158 T CB -0.088 68.799 68.868 0.032 0.000 0.892 158 T HN 0.369 nan 8.240 nan 0.000 0.514 159 H N 3.998 123.080 119.070 0.019 0.000 2.524 159 H HA 0.259 4.817 4.556 0.003 0.000 0.353 159 H C -2.029 173.319 175.328 0.033 0.000 1.136 159 H CA -2.432 53.632 56.048 0.028 0.000 1.193 159 H CB 2.422 32.209 29.762 0.042 0.000 1.558 159 H HN 0.260 nan 8.280 nan 0.000 0.515 160 P HA -0.172 nan 4.420 nan 0.000 0.217 160 P C 0.577 177.876 177.300 -0.003 0.000 1.151 160 P CA 1.376 64.356 63.100 -0.199 0.000 0.849 160 P CB 0.446 31.958 31.700 -0.314 0.000 0.787 161 D N -2.205 118.331 120.400 0.226 0.000 2.249 161 D HA 0.116 4.758 4.640 0.003 0.000 0.205 161 D C 1.563 178.019 176.300 0.260 0.000 0.962 161 D CA 1.483 55.645 54.000 0.271 0.000 0.860 161 D CB 0.167 41.202 40.800 0.391 0.000 0.955 161 D HN 0.246 nan 8.370 nan 0.000 0.505 162 G N -0.909 108.069 108.800 0.298 0.000 2.667 162 G HA2 0.233 4.195 3.960 0.003 0.000 0.081 162 G HA3 0.233 4.195 3.960 0.003 0.000 0.081 162 G C -1.238 173.754 174.900 0.154 0.000 1.105 162 G CA -0.484 44.727 45.100 0.185 0.000 1.326 162 G HN -0.093 nan 8.290 nan 0.000 0.603 163 M N 1.266 120.922 119.600 0.094 0.000 2.465 163 M HA 0.587 5.069 4.480 0.003 0.000 0.316 163 M C -0.523 175.773 176.300 -0.006 0.000 1.121 163 M CA -0.591 54.741 55.300 0.053 0.000 0.934 163 M CB 1.413 34.029 32.600 0.026 0.000 1.692 163 M HN 0.683 nan 8.290 nan 0.000 0.444 164 Q N 3.299 123.100 119.800 0.002 0.000 2.348 164 Q HA 0.891 5.233 4.340 0.003 0.000 0.271 164 Q C -1.421 174.560 176.000 -0.032 0.000 1.067 164 Q CA -0.650 55.122 55.803 -0.051 0.000 0.839 164 Q CB 2.674 31.392 28.738 -0.033 0.000 1.354 164 Q HN 0.843 nan 8.270 nan 0.000 0.447 165 I N -1.659 118.883 120.570 -0.048 0.000 3.343 165 I HA 0.713 4.885 4.170 0.003 0.000 0.315 165 I C -1.629 174.471 176.117 -0.028 0.000 1.153 165 I CA -1.250 60.030 61.300 -0.032 0.000 0.952 165 I CB 2.294 40.271 38.000 -0.038 0.000 1.287 165 I HN 0.389 nan 8.210 nan 0.000 0.472 166 K N 2.326 122.713 120.400 -0.020 0.000 2.545 166 K HA 0.795 5.117 4.320 0.003 0.000 0.252 166 K C -1.647 174.943 176.600 -0.018 0.000 0.948 166 K CA -0.423 55.855 56.287 -0.015 0.000 0.827 166 K CB 1.403 33.899 32.500 -0.007 0.000 1.128 166 K HN 0.762 nan 8.250 nan 0.000 0.429 167 I N 2.260 122.818 120.570 -0.020 0.000 2.771 167 I HA 0.291 4.463 4.170 0.003 0.000 0.291 167 I C -0.772 175.331 176.117 -0.022 0.000 1.527 167 I CA -0.364 60.923 61.300 -0.021 0.000 1.024 167 I CB 2.030 40.014 38.000 -0.025 0.000 1.388 167 I HN 0.796 nan 8.210 nan 0.000 0.447 168 T N 2.468 117.010 114.554 -0.020 0.000 2.824 168 T HA 0.447 4.799 4.350 0.003 0.000 0.277 168 T C 0.956 175.642 174.700 -0.022 0.000 0.975 168 T CA -0.390 61.697 62.100 -0.021 0.000 0.966 168 T CB 1.380 70.238 68.868 -0.018 0.000 1.054 168 T HN 0.730 nan 8.240 nan 0.000 0.533 169 R N 0.182 120.669 120.500 -0.022 0.000 2.153 169 R HA -0.046 4.296 4.340 0.003 0.000 0.218 169 R C 2.605 178.896 176.300 -0.016 0.000 1.072 169 R CA 1.392 57.480 56.100 -0.020 0.000 0.990 169 R CB -0.209 30.079 30.300 -0.019 0.000 0.889 169 R HN 0.843 nan 8.270 nan 0.000 0.452 170 Q N 0.705 120.496 119.800 -0.015 0.000 2.212 170 Q HA -0.039 4.303 4.340 0.003 0.000 0.199 170 Q C 1.305 177.297 176.000 -0.013 0.000 0.950 170 Q CA 1.266 57.062 55.803 -0.012 0.000 0.863 170 Q CB 0.008 28.740 28.738 -0.010 0.000 0.944 170 Q HN 0.270 nan 8.270 nan 0.000 0.465 171 E N 0.750 120.942 120.200 -0.014 0.000 2.072 171 E HA -0.099 4.252 4.350 0.003 0.000 0.191 171 E C 1.929 178.518 176.600 -0.017 0.000 0.985 171 E CA 1.368 57.760 56.400 -0.015 0.000 0.801 171 E CB -0.129 29.562 29.700 -0.015 0.000 0.750 171 E HN 0.457 nan 8.360 nan 0.000 0.452 172 I N 0.668 121.227 120.570 -0.020 0.000 2.179 172 I HA -0.177 3.994 4.170 0.003 0.000 0.242 172 I C 2.574 178.678 176.117 -0.021 0.000 1.088 172 I CA 1.168 62.454 61.300 -0.024 0.000 1.357 172 I CB -0.617 37.366 38.000 -0.028 0.000 1.051 172 I HN 0.170 nan 8.210 nan 0.000 0.409 173 G N -0.019 108.770 108.800 -0.017 0.000 2.440 173 G HA2 -0.313 3.649 3.960 0.003 0.000 0.218 173 G HA3 -0.313 3.649 3.960 0.003 0.000 0.218 173 G C 1.578 176.470 174.900 -0.012 0.000 1.154 173 G CA 0.729 45.821 45.100 -0.013 0.000 0.767 173 G HN 0.415 nan 8.290 nan 0.000 0.552 174 Q N -0.213 119.580 119.800 -0.011 0.000 2.046 174 Q HA -0.030 4.312 4.340 0.003 0.000 0.200 174 Q C 2.582 178.575 176.000 -0.012 0.000 0.975 174 Q CA 1.074 56.870 55.803 -0.010 0.000 0.836 174 Q CB -0.197 28.536 28.738 -0.010 0.000 0.896 174 Q HN 0.548 nan 8.270 nan 0.000 0.428 175 I N -0.065 120.496 120.570 -0.015 0.000 2.226 175 I HA -0.246 3.926 4.170 0.003 0.000 0.245 175 I C 2.154 178.261 176.117 -0.018 0.000 1.100 175 I CA 0.842 62.133 61.300 -0.016 0.000 1.374 175 I CB -0.069 37.920 38.000 -0.018 0.000 1.057 175 I HN 0.125 nan 8.210 nan 0.000 0.413 176 V N 0.301 120.203 119.914 -0.021 0.000 2.591 176 V HA 0.052 4.174 4.120 0.003 0.000 0.249 176 V C 1.400 177.483 176.094 -0.019 0.000 1.053 176 V CA 1.325 63.610 62.300 -0.024 0.000 1.068 176 V CB -0.468 31.335 31.823 -0.033 0.000 0.689 176 V HN 0.735 nan 8.190 nan 0.000 0.462 177 G N 0.451 109.243 108.800 -0.014 0.000 2.207 177 G HA2 -0.192 3.770 3.960 0.003 0.000 0.216 177 G HA3 -0.192 3.770 3.960 0.003 0.000 0.216 177 G C -0.044 174.853 174.900 -0.005 0.000 1.053 177 G CA -0.046 45.049 45.100 -0.009 0.000 0.764 177 G HN 0.943 nan 8.290 nan 0.000 0.495 178 C N -0.854 118.443 119.300 -0.005 0.000 3.108 178 C HA 0.981 5.443 4.460 0.003 0.000 0.321 178 C C 1.158 176.152 174.990 0.006 0.000 1.357 178 C CA -0.056 58.964 59.018 0.003 0.000 1.562 178 C CB 1.358 29.099 27.740 0.001 0.000 2.003 178 C HN 1.664 nan 8.230 nan 0.000 0.460 179 S N 0.454 116.162 115.700 0.014 0.000 2.608 179 S HA 0.242 4.714 4.470 0.003 0.000 0.261 179 S C 0.934 175.541 174.600 0.011 0.000 1.314 179 S CA -0.109 58.098 58.200 0.013 0.000 0.992 179 S CB 0.406 63.617 63.200 0.018 0.000 0.935 179 S HN 1.030 nan 8.310 nan 0.000 0.564 180 R N 0.109 120.614 120.500 0.008 0.000 2.148 180 R HA -0.039 4.303 4.340 0.003 0.000 0.223 180 R C 1.419 177.725 176.300 0.011 0.000 1.088 180 R CA 1.227 57.330 56.100 0.005 0.000 0.985 180 R CB -0.256 30.044 30.300 0.000 0.000 0.880 180 R HN 0.775 nan 8.270 nan 0.000 0.451 181 E N -0.757 119.453 120.200 0.017 0.000 2.152 181 E HA -0.067 4.285 4.350 0.003 0.000 0.192 181 E C 1.706 178.332 176.600 0.044 0.000 0.983 181 E CA 1.625 58.039 56.400 0.024 0.000 0.818 181 E CB -0.047 29.666 29.700 0.021 0.000 0.758 181 E HN 0.237 nan 8.360 nan 0.000 0.467 182 T N 0.109 114.694 114.554 0.052 0.000 2.821 182 T HA -0.085 4.267 4.350 0.003 0.000 0.267 182 T C 1.980 176.718 174.700 0.063 0.000 1.046 182 T CA 1.001 63.153 62.100 0.086 0.000 1.139 182 T CB -0.194 68.720 68.868 0.076 0.000 0.871 182 T HN -0.020 nan 8.240 nan 0.000 0.454 183 V N 1.559 121.489 119.914 0.027 0.000 2.343 183 V HA -0.087 4.035 4.120 0.003 0.000 0.247 183 V C 2.867 178.970 176.094 0.014 0.000 1.051 183 V CA 1.946 64.250 62.300 0.007 0.000 1.036 183 V CB -1.398 30.422 31.823 -0.005 0.000 0.654 183 V HN 0.575 nan 8.190 nan 0.000 0.451 184 G N -0.352 108.460 108.800 0.021 0.000 2.433 184 G HA2 -0.293 3.669 3.960 0.003 0.000 0.216 184 G HA3 -0.293 3.669 3.960 0.003 0.000 0.216 184 G C 1.727 176.651 174.900 0.039 0.000 1.186 184 G CA 0.907 46.020 45.100 0.020 0.000 0.779 184 G HN 0.407 nan 8.290 nan 0.000 0.543 185 R N -0.282 120.258 120.500 0.067 0.000 2.120 185 R HA -0.046 4.296 4.340 0.003 0.000 0.234 185 R C 2.401 178.781 176.300 0.133 0.000 1.123 185 R CA 1.167 57.327 56.100 0.100 0.000 0.975 185 R CB -0.236 30.141 30.300 0.129 0.000 0.866 185 R HN 0.370 nan 8.270 nan 0.000 0.446 186 I N 0.439 121.079 120.570 0.117 0.000 2.333 186 I HA -0.184 3.988 4.170 0.003 0.000 0.246 186 I C 1.968 178.100 176.117 0.025 0.000 1.106 186 I CA 0.710 62.049 61.300 0.066 0.000 1.411 186 I CB -0.403 37.569 38.000 -0.046 0.000 1.082 186 I HN 0.101 nan 8.210 nan 0.000 0.420 187 L N 0.632 121.861 121.223 0.010 0.000 2.079 187 L HA -0.227 4.115 4.340 0.003 0.000 0.210 187 L C 2.464 179.339 176.870 0.009 0.000 1.081 187 L CA 1.724 56.561 54.840 -0.005 0.000 0.752 187 L CB -0.948 41.103 42.059 -0.014 0.000 0.896 187 L HN 0.263 nan 8.230 nan 0.000 0.433 188 K N -0.639 119.777 120.400 0.027 0.000 2.026 188 K HA -0.232 4.090 4.320 0.003 0.000 0.208 188 K C 2.233 178.860 176.600 0.045 0.000 1.048 188 K CA 1.773 58.080 56.287 0.034 0.000 0.929 188 K CB -0.202 32.322 32.500 0.040 0.000 0.713 188 K HN 0.239 nan 8.250 nan 0.000 0.439 189 M N 0.910 120.547 119.600 0.063 0.000 2.086 189 M HA -0.165 4.317 4.480 0.003 0.000 0.261 189 M C 1.887 178.219 176.300 0.054 0.000 1.067 189 M CA 1.514 56.858 55.300 0.073 0.000 1.116 189 M CB -0.039 32.630 32.600 0.115 0.000 1.348 189 M HN 0.213 nan 8.290 nan 0.000 0.407 190 L N -0.393 120.849 121.223 0.032 0.000 2.141 190 L HA -0.192 4.150 4.340 0.003 0.000 0.209 190 L C 2.391 179.278 176.870 0.028 0.000 1.094 190 L CA 1.364 56.215 54.840 0.017 0.000 0.763 190 L CB -0.769 41.280 42.059 -0.016 0.000 0.908 190 L HN 0.462 nan 8.230 nan 0.000 0.437 191 E N 0.205 120.420 120.200 0.025 0.000 2.152 191 E HA -0.200 4.151 4.350 0.003 0.000 0.192 191 E C 1.371 178.018 176.600 0.078 0.000 0.983 191 E CA 0.928 57.352 56.400 0.040 0.000 0.818 191 E CB 0.228 29.941 29.700 0.022 0.000 0.758 191 E HN 0.416 nan 8.360 nan 0.000 0.467 192 D N 0.512 120.953 120.400 0.069 0.000 2.224 192 D HA -0.114 4.528 4.640 0.003 0.000 0.205 192 D C 1.305 177.663 176.300 0.096 0.000 0.965 192 D CA 0.684 54.731 54.000 0.079 0.000 0.852 192 D CB 0.015 40.854 40.800 0.065 0.000 0.947 192 D HN 0.199 nan 8.370 nan 0.000 0.494 193 Q N 0.478 120.333 119.800 0.092 0.000 2.365 193 Q HA 0.063 4.405 4.340 0.003 0.000 0.203 193 Q C -0.094 175.985 176.000 0.131 0.000 0.929 193 Q CA -0.067 55.792 55.803 0.093 0.000 0.948 193 Q CB -0.082 28.698 28.738 0.070 0.000 1.043 193 Q HN 0.186 nan 8.270 nan 0.000 0.505 194 N N 0.361 119.170 118.700 0.181 0.000 2.740 194 N HA -0.188 4.553 4.740 0.003 0.000 0.248 194 N C 0.271 176.007 175.510 0.378 0.000 1.062 194 N CA 0.559 53.777 53.050 0.280 0.000 0.704 194 N CB -1.429 37.209 38.487 0.251 0.000 0.968 194 N HN 0.341 nan 8.380 nan 0.000 0.547 195 L N -0.992 120.395 121.223 0.274 0.000 2.467 195 L HA 0.372 4.714 4.340 0.003 0.000 0.213 195 L C 1.302 178.109 176.870 -0.105 0.000 1.053 195 L CA 0.504 55.459 54.840 0.191 0.000 0.847 195 L CB 0.171 42.271 42.059 0.068 0.000 1.075 195 L HN 0.305 nan 8.230 nan 0.000 0.479 196 I N -3.683 116.740 120.570 -0.245 0.000 3.264 196 I HA 0.646 4.818 4.170 0.003 0.000 0.315 196 I C -0.876 174.991 176.117 -0.416 0.000 1.154 196 I CA -0.662 60.321 61.300 -0.530 0.000 0.962 196 I CB 2.408 40.246 38.000 -0.270 0.000 1.265 196 I HN -0.124 nan 8.210 nan 0.000 0.463 197 S N 1.538 117.004 115.700 -0.390 0.000 2.614 197 S HA 0.874 5.346 4.470 0.003 0.000 0.288 197 S C -0.728 173.808 174.600 -0.106 0.000 1.137 197 S CA -0.531 57.568 58.200 -0.168 0.000 0.992 197 S CB 1.512 64.644 63.200 -0.114 0.000 1.026 197 S HN 1.167 nan 8.310 nan 0.000 0.486 198 A N 2.855 125.655 122.820 -0.034 0.000 2.288 198 A HA 0.722 5.044 4.320 0.003 0.000 0.320 198 A C -0.484 177.141 177.584 0.069 0.000 1.217 198 A CA -0.505 51.528 52.037 -0.007 0.000 0.840 198 A CB 0.567 19.555 19.000 -0.021 0.000 1.179 198 A HN 1.006 nan 8.150 nan 0.000 0.504 199 H N 2.324 121.367 119.070 -0.044 0.000 2.895 199 H HA 0.425 4.983 4.556 0.003 0.000 0.282 199 H C 0.724 176.037 175.328 -0.025 0.000 1.338 199 H CA 0.698 56.729 56.048 -0.028 0.000 1.595 199 H CB 0.542 30.290 29.762 -0.023 0.000 1.771 199 H HN 1.586 nan 8.280 nan 0.000 0.573 200 G N 4.088 112.770 108.800 -0.196 0.000 2.523 200 G HA2 -0.374 3.588 3.960 0.003 0.000 0.271 200 G HA3 -0.374 3.588 3.960 0.003 0.000 0.271 200 G C 0.587 175.456 174.900 -0.051 0.000 1.146 200 G CA 0.455 45.475 45.100 -0.134 0.000 0.961 200 G HN 0.454 nan 8.290 nan 0.000 0.549 201 K N 1.167 121.554 120.400 -0.023 0.000 2.404 201 K HA 0.356 4.678 4.320 0.003 0.000 0.194 201 K C 0.867 177.464 176.600 -0.005 0.000 1.023 201 K CA 0.860 57.138 56.287 -0.014 0.000 1.094 201 K CB 0.330 32.824 32.500 -0.010 0.000 0.841 201 K HN 0.418 nan 8.250 nan 0.000 0.523 202 T N 1.153 115.717 114.554 0.016 0.000 2.744 202 T HA 0.471 4.823 4.350 0.003 0.000 0.291 202 T C -0.205 174.487 174.700 -0.013 0.000 0.957 202 T CA -0.327 61.781 62.100 0.013 0.000 1.002 202 T CB 0.760 69.656 68.868 0.046 0.000 0.919 202 T HN -0.036 nan 8.240 nan 0.000 0.468 203 I N 3.234 123.772 120.570 -0.053 0.000 2.499 203 I HA 0.403 4.575 4.170 0.003 0.000 0.288 203 I C -0.681 175.342 176.117 -0.157 0.000 1.048 203 I CA -1.129 60.111 61.300 -0.099 0.000 1.062 203 I CB 2.241 40.186 38.000 -0.091 0.000 1.238 203 I HN 0.262 nan 8.210 nan 0.000 0.426 204 V N 6.857 126.619 119.914 -0.253 0.000 2.370 204 V HA 0.315 4.437 4.120 0.003 0.000 0.283 204 V C 0.042 175.870 176.094 -0.443 0.000 1.023 204 V CA -0.720 61.368 62.300 -0.353 0.000 0.857 204 V CB 1.779 33.279 31.823 -0.537 0.000 0.985 204 V HN 0.378 nan 8.190 nan 0.000 0.443 205 V N 6.086 125.830 119.914 -0.283 0.000 2.385 205 V HA 0.326 4.448 4.120 0.003 0.000 0.269 205 V C -0.162 175.858 176.094 -0.122 0.000 1.043 205 V CA -0.537 61.618 62.300 -0.242 0.000 0.906 205 V CB 0.276 32.032 31.823 -0.112 0.000 0.995 205 V HN 0.688 nan 8.190 nan 0.000 0.467 206 Y N 3.030 123.317 120.300 -0.022 0.000 2.357 206 Y HA 0.506 5.058 4.550 0.003 0.000 0.340 206 Y C 1.346 177.250 175.900 0.008 0.000 1.260 206 Y CA 0.660 58.761 58.100 0.003 0.000 1.425 206 Y CB 0.842 39.309 38.460 0.012 0.000 1.326 206 Y HN 0.925 nan 8.280 nan 0.000 0.580 207 G N 0.000 108.920 108.800 0.200 0.000 5.446 207 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 207 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 207 G CA 0.000 45.160 45.100 0.101 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925