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 3izr_1_N DATA FIRST_RESID 1 DATA SEQUENCE MPFKRFVEIG RVALVNYGKD YGRLVVIVDV VDQNRALVDA PDMVRCQINF DATA SEQUENCE KRLSLTDIKI DIKRVPKKTT LIKAMEEADV KNKWENSSWG KKLIVQKRRA DATA SEQUENCE SLNDFDRFKV MLAKIKRGGA IRQELAKLKK TAAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 P HA 0.421 nan 4.420 nan 0.000 0.209 2 P C -0.430 177.130 177.300 0.432 0.000 1.843 2 P CA 0.001 63.275 63.100 0.290 0.000 0.985 2 P CB -0.483 31.350 31.700 0.222 0.000 1.904 3 F N -1.526 118.410 119.950 -0.024 0.000 1.393 3 F HA -0.302 4.225 4.527 0.000 0.000 0.080 3 F C -0.756 175.005 175.800 -0.065 0.000 0.131 3 F CA -0.349 57.628 58.000 -0.039 0.000 0.308 3 F CB -0.234 38.749 39.000 -0.029 0.000 0.920 3 F HN -0.100 nan 8.300 nan 0.000 0.658 4 K N 2.740 122.850 120.400 -0.483 0.000 2.349 4 K HA 0.313 4.633 4.320 0.000 0.000 0.289 4 K C -0.381 175.419 176.600 -1.334 0.000 1.064 4 K CA -0.347 55.486 56.287 -0.756 0.000 0.947 4 K CB 0.566 32.715 32.500 -0.585 0.000 1.007 4 K HN 0.564 nan 8.250 nan 0.000 0.478 5 R N 3.943 123.905 120.500 -0.896 0.000 2.668 5 R HA 0.490 4.830 4.340 0.000 0.000 0.272 5 R C -0.813 175.506 176.300 0.031 0.000 1.019 5 R CA -0.647 55.178 56.100 -0.459 0.000 0.894 5 R CB 0.605 30.646 30.300 -0.432 0.000 1.228 5 R HN 0.713 nan 8.270 nan 0.000 0.460 6 F N -2.325 117.530 119.950 -0.158 0.000 4.491 6 F HA 0.483 5.010 4.527 0.000 0.000 0.293 6 F C -1.052 174.718 175.800 -0.050 0.000 0.785 6 F CA -0.575 57.366 58.000 -0.098 0.000 0.759 6 F CB 0.225 39.158 39.000 -0.112 0.000 1.978 6 F HN 0.176 nan 8.300 nan 0.000 0.416 7 V N 0.116 119.615 119.914 -0.691 0.000 5.996 7 V HA 0.171 4.291 4.120 0.000 0.000 0.981 7 V C -0.851 175.032 176.094 -0.352 0.000 2.726 7 V CA 0.381 62.495 62.300 -0.310 0.000 4.930 7 V CB 0.724 32.538 31.823 -0.015 0.000 0.503 7 V HN 0.739 nan 8.190 nan 0.000 0.664 8 E N 0.110 119.850 120.200 -0.767 0.000 2.390 8 E HA 0.533 4.883 4.350 0.000 0.000 0.277 8 E C -1.204 175.292 176.600 -0.175 0.000 0.939 8 E CA -0.670 55.609 56.400 -0.202 0.000 0.769 8 E CB 2.847 32.651 29.700 0.172 0.000 1.251 8 E HN 0.313 nan 8.360 nan 0.000 0.450 9 I N 1.299 121.830 120.570 -0.065 0.000 2.575 9 I HA 0.225 4.395 4.170 0.000 0.000 0.285 9 I C 1.356 177.485 176.117 0.020 0.000 1.085 9 I CA 1.149 62.429 61.300 -0.033 0.000 1.403 9 I CB 0.833 38.812 38.000 -0.036 0.000 1.409 9 I HN 0.937 nan 8.210 nan 0.000 0.557 10 G N 4.260 113.068 108.800 0.013 0.000 2.232 10 G HA2 -0.235 3.725 3.960 0.000 0.000 0.226 10 G HA3 -0.235 3.725 3.960 0.000 0.000 0.226 10 G C 0.369 175.276 174.900 0.012 0.000 0.996 10 G CA -0.418 44.687 45.100 0.008 0.000 0.626 10 G HN 0.565 nan 8.290 nan 0.000 0.509 11 R N 1.648 122.183 120.500 0.058 0.000 2.196 11 R HA 0.581 4.921 4.340 0.000 0.000 0.340 11 R C 0.311 176.650 176.300 0.066 0.000 1.043 11 R CA -0.386 55.760 56.100 0.076 0.000 0.883 11 R CB 0.390 30.831 30.300 0.234 0.000 1.078 11 R HN 0.341 nan 8.270 nan 0.000 0.462 12 V N 3.275 123.200 119.914 0.018 0.000 2.732 12 V HA 0.707 4.827 4.120 0.000 0.000 0.297 12 V C 0.591 176.703 176.094 0.030 0.000 1.060 12 V CA -0.344 61.971 62.300 0.024 0.000 1.038 12 V CB 1.090 32.921 31.823 0.012 0.000 1.003 12 V HN 0.892 nan 8.190 nan 0.000 0.481 13 A N 4.449 127.293 122.820 0.040 0.000 2.423 13 A HA 0.914 5.234 4.320 0.000 0.000 0.304 13 A C -1.138 176.460 177.584 0.023 0.000 1.104 13 A CA -0.640 51.416 52.037 0.032 0.000 0.757 13 A CB 1.950 20.973 19.000 0.039 0.000 1.313 13 A HN 0.810 nan 8.150 nan 0.000 0.423 14 L N 1.726 122.950 121.223 0.003 0.000 2.393 14 L HA 0.707 5.047 4.340 0.000 0.000 0.260 14 L C -1.142 175.710 176.870 -0.030 0.000 1.002 14 L CA -0.584 54.263 54.840 0.012 0.000 0.818 14 L CB 1.675 43.757 42.059 0.038 0.000 1.369 14 L HN 0.603 nan 8.230 nan 0.000 0.412 15 V N 4.215 124.129 119.914 -0.000 0.000 2.649 15 V HA 0.334 4.454 4.120 0.000 0.000 0.292 15 V C 0.720 176.819 176.094 0.008 0.000 1.055 15 V CA 0.038 62.338 62.300 -0.000 0.000 1.023 15 V CB 1.041 32.929 31.823 0.108 0.000 0.992 15 V HN 0.916 nan 8.190 nan 0.000 0.480 16 N N 4.389 123.074 118.700 -0.026 0.000 2.160 16 N HA 0.192 4.932 4.740 0.000 0.000 0.226 16 N C -1.397 174.151 175.510 0.064 0.000 1.256 16 N CA 0.162 53.208 53.050 -0.007 0.000 0.890 16 N CB 1.322 39.742 38.487 -0.113 0.000 1.116 16 N HN 0.795 nan 8.380 nan 0.000 0.517 17 Y N -2.663 117.730 120.300 0.154 0.000 2.972 17 Y HA 0.329 4.879 4.550 0.000 0.000 0.418 17 Y C -0.740 175.313 175.900 0.255 0.000 1.047 17 Y CA -1.032 57.171 58.100 0.172 0.000 1.651 17 Y CB -0.353 38.174 38.460 0.112 0.000 1.678 17 Y HN -0.101 nan 8.280 nan 0.000 0.593 18 G N 2.076 111.183 108.800 0.511 0.000 2.929 18 G HA2 0.492 4.452 3.960 0.000 0.000 0.123 18 G HA3 0.492 4.452 3.960 0.000 0.000 0.123 18 G C -0.697 174.342 174.900 0.233 0.000 1.212 18 G CA -0.276 45.060 45.100 0.394 0.000 1.238 18 G HN 0.945 nan 8.290 nan 0.000 0.617 19 K N -0.568 119.927 120.400 0.159 0.000 3.336 19 K HA 0.752 5.072 4.320 0.000 0.000 0.252 19 K C 0.277 176.910 176.600 0.056 0.000 1.031 19 K CA 0.656 57.004 56.287 0.101 0.000 1.690 19 K CB 0.203 32.705 32.500 0.004 0.000 2.591 19 K HN 0.360 nan 8.250 nan 0.000 0.798 20 D N -1.988 118.332 120.400 -0.134 0.000 2.206 20 D HA -0.204 4.436 4.640 0.000 0.000 0.204 20 D C 0.022 176.236 176.300 -0.144 0.000 1.368 20 D CA 1.333 55.278 54.000 -0.092 0.000 1.622 20 D CB -1.531 39.289 40.800 0.034 0.000 1.406 20 D HN 0.507 nan 8.370 nan 0.000 0.592 21 Y N 2.012 122.324 120.300 0.020 0.000 3.316 21 Y HA 0.168 4.718 4.550 0.000 0.000 0.365 21 Y C 1.906 177.827 175.900 0.035 0.000 1.019 21 Y CA -0.042 58.070 58.100 0.021 0.000 1.712 21 Y CB -0.886 37.576 38.460 0.004 0.000 1.973 21 Y HN 0.207 nan 8.280 nan 0.000 0.430 22 G N 0.587 109.486 108.800 0.165 0.000 2.546 22 G HA2 0.565 4.526 3.960 0.000 0.000 0.239 22 G HA3 0.565 4.526 3.960 0.000 0.000 0.239 22 G C -0.523 174.453 174.900 0.128 0.000 1.476 22 G CA -0.573 44.604 45.100 0.128 0.000 1.064 22 G HN 0.396 nan 8.290 nan 0.000 0.561 23 R N -2.675 117.889 120.500 0.107 0.000 6.057 23 R HA 0.061 4.401 4.340 0.000 0.000 0.243 23 R C -2.298 174.056 176.300 0.091 0.000 0.908 23 R CA -0.593 55.567 56.100 0.100 0.000 1.470 23 R CB -0.384 29.990 30.300 0.124 0.000 1.228 23 R HN 0.436 nan 8.270 nan 0.000 0.761 24 L N 3.726 124.996 121.223 0.078 0.000 2.381 24 L HA 0.863 5.203 4.340 0.000 0.000 0.268 24 L C -0.420 176.490 176.870 0.067 0.000 0.997 24 L CA -0.731 54.150 54.840 0.068 0.000 0.818 24 L CB 2.115 44.212 42.059 0.063 0.000 1.310 24 L HN 0.492 nan 8.230 nan 0.000 0.416 25 V N -0.375 119.576 119.914 0.063 0.000 3.216 25 V HA 0.840 4.960 4.120 0.000 0.000 0.302 25 V C -1.267 174.857 176.094 0.050 0.000 1.286 25 V CA -0.871 61.467 62.300 0.062 0.000 1.048 25 V CB 1.978 33.853 31.823 0.086 0.000 1.081 25 V HN 0.523 nan 8.190 nan 0.000 0.442 26 V N 1.845 121.782 119.914 0.039 0.000 2.914 26 V HA 0.686 4.807 4.120 0.000 0.000 0.314 26 V C -0.777 175.322 176.094 0.008 0.000 1.084 26 V CA -0.848 61.468 62.300 0.026 0.000 0.963 26 V CB 2.046 33.879 31.823 0.017 0.000 1.025 26 V HN 0.841 nan 8.190 nan 0.000 0.432 27 I N 5.786 126.343 120.570 -0.022 0.000 2.297 27 I HA 0.273 4.444 4.170 0.000 0.000 0.291 27 I C 1.003 177.068 176.117 -0.087 0.000 1.033 27 I CA -0.138 61.115 61.300 -0.078 0.000 1.253 27 I CB 1.529 39.398 38.000 -0.218 0.000 1.396 27 I HN 0.615 nan 8.210 nan 0.000 0.476 28 V N 1.408 121.285 119.914 -0.062 0.000 2.446 28 V HA 0.165 4.285 4.120 0.000 0.000 0.244 28 V C 0.447 176.500 176.094 -0.069 0.000 1.039 28 V CA 0.961 63.229 62.300 -0.053 0.000 1.045 28 V CB -0.387 31.419 31.823 -0.030 0.000 0.681 28 V HN 0.598 nan 8.190 nan 0.000 0.459 29 D N 0.179 120.532 120.400 -0.079 0.000 2.547 29 D HA 0.658 5.298 4.640 0.000 0.000 0.231 29 D C -1.274 174.961 176.300 -0.107 0.000 1.099 29 D CA -0.005 53.950 54.000 -0.076 0.000 0.901 29 D CB 3.175 43.944 40.800 -0.051 0.000 1.478 29 D HN 0.305 nan 8.370 nan 0.000 0.471 30 V N -1.579 118.272 119.914 -0.104 0.000 2.668 30 V HA 0.700 4.820 4.120 0.000 0.000 0.304 30 V C -0.680 175.363 176.094 -0.085 0.000 1.071 30 V CA -0.783 61.433 62.300 -0.141 0.000 0.894 30 V CB 1.925 33.643 31.823 -0.175 0.000 1.008 30 V HN 0.318 nan 8.190 nan 0.000 0.425 31 V N 5.110 124.983 119.914 -0.068 0.000 3.063 31 V HA 0.330 4.450 4.120 0.000 0.000 0.249 31 V C -0.066 176.016 176.094 -0.020 0.000 0.908 31 V CA 0.379 62.656 62.300 -0.038 0.000 0.966 31 V CB 0.664 32.465 31.823 -0.037 0.000 1.015 31 V HN 1.537 nan 8.190 nan 0.000 0.512 32 D N 3.851 124.244 120.400 -0.011 0.000 4.324 32 D HA -0.312 4.328 4.640 0.000 0.000 0.291 32 D C 0.411 176.719 176.300 0.014 0.000 2.381 32 D CA 1.282 55.285 54.000 0.004 0.000 0.991 32 D CB 0.415 41.223 40.800 0.013 0.000 1.083 32 D HN 0.651 nan 8.370 nan 0.000 1.235 33 Q N 0.783 120.603 119.800 0.033 0.000 2.414 33 Q HA 0.286 4.626 4.340 0.000 0.000 0.286 33 Q C 0.216 176.263 176.000 0.079 0.000 0.941 33 Q CA 0.252 56.087 55.803 0.054 0.000 0.951 33 Q CB -0.387 28.380 28.738 0.047 0.000 1.188 33 Q HN 0.469 nan 8.270 nan 0.000 0.418 34 N N -0.509 118.238 118.700 0.079 0.000 2.370 34 N HA 0.053 4.793 4.740 0.000 0.000 0.313 34 N C -0.536 175.034 175.510 0.100 0.000 0.694 34 N CA -0.408 52.712 53.050 0.118 0.000 0.849 34 N CB 0.647 39.194 38.487 0.100 0.000 2.143 34 N HN -0.030 nan 8.380 nan 0.000 1.284 35 R N 1.130 121.661 120.500 0.053 0.000 2.410 35 R HA 0.788 5.129 4.340 0.000 0.000 0.288 35 R C -0.978 175.325 176.300 0.005 0.000 1.051 35 R CA -0.154 55.965 56.100 0.032 0.000 1.021 35 R CB 1.537 31.845 30.300 0.014 0.000 1.032 35 R HN 0.190 nan 8.270 nan 0.000 0.481 36 A N 2.285 125.107 122.820 0.003 0.000 2.612 36 A HA 0.498 4.818 4.320 0.000 0.000 0.293 36 A C -1.957 175.615 177.584 -0.020 0.000 1.075 36 A CA -0.717 51.296 52.037 -0.040 0.000 0.680 36 A CB 1.442 20.399 19.000 -0.073 0.000 1.279 36 A HN 0.516 nan 8.150 nan 0.000 0.411 37 L N 1.994 123.192 121.223 -0.040 0.000 2.287 37 L HA 0.721 5.061 4.340 0.000 0.000 0.287 37 L C -0.354 176.508 176.870 -0.013 0.000 1.022 37 L CA -0.387 54.442 54.840 -0.019 0.000 0.814 37 L CB 1.519 43.562 42.059 -0.027 0.000 1.217 37 L HN 0.986 nan 8.230 nan 0.000 0.420 38 V N 1.610 121.539 119.914 0.025 0.000 2.581 38 V HA 0.833 4.953 4.120 0.000 0.000 0.303 38 V C -0.804 175.314 176.094 0.039 0.000 1.041 38 V CA -0.406 61.919 62.300 0.042 0.000 0.907 38 V CB 1.659 33.544 31.823 0.105 0.000 0.994 38 V HN 0.809 nan 8.190 nan 0.000 0.442 39 D N 1.870 122.287 120.400 0.029 0.000 2.664 39 D HA 0.899 5.539 4.640 0.000 0.000 0.292 39 D C -0.778 175.540 176.300 0.030 0.000 1.214 39 D CA 0.333 54.349 54.000 0.027 0.000 0.932 39 D CB 2.421 43.228 40.800 0.013 0.000 1.420 39 D HN 1.172 nan 8.370 nan 0.000 0.471 40 A N 0.175 123.011 122.820 0.028 0.000 2.594 40 A HA 0.663 4.983 4.320 0.000 0.000 0.291 40 A C -2.322 175.275 177.584 0.023 0.000 1.105 40 A CA -0.976 51.078 52.037 0.029 0.000 0.694 40 A CB 1.296 20.319 19.000 0.037 0.000 1.291 40 A HN 0.394 nan 8.150 nan 0.000 0.410 41 P HA -0.050 nan 4.420 nan 0.000 0.213 41 P C 0.005 177.316 177.300 0.018 0.000 1.170 41 P CA 1.798 64.909 63.100 0.019 0.000 0.893 41 P CB 0.029 31.741 31.700 0.020 0.000 0.784 42 D N -1.144 119.269 120.400 0.022 0.000 3.123 42 D HA 0.253 4.893 4.640 0.000 0.000 0.305 42 D C 0.024 176.337 176.300 0.023 0.000 1.373 42 D CA 0.055 54.067 54.000 0.020 0.000 0.889 42 D CB -0.566 40.247 40.800 0.021 0.000 1.070 42 D HN 0.138 nan 8.370 nan 0.000 0.494 43 M N -0.244 119.370 119.600 0.023 0.000 2.520 43 M HA 0.291 4.771 4.480 0.000 0.000 0.280 43 M C -0.984 175.329 176.300 0.022 0.000 1.232 43 M CA -1.132 54.184 55.300 0.027 0.000 0.892 43 M CB 3.147 35.770 32.600 0.040 0.000 1.728 43 M HN -0.278 nan 8.290 nan 0.000 0.475 44 V N 2.459 122.385 119.914 0.020 0.000 2.614 44 V HA 0.309 4.429 4.120 0.000 0.000 0.291 44 V C 0.226 176.331 176.094 0.019 0.000 1.049 44 V CA -0.483 61.824 62.300 0.012 0.000 1.038 44 V CB 0.705 32.529 31.823 0.003 0.000 0.980 44 V HN 0.833 nan 8.190 nan 0.000 0.481 45 R N 3.100 123.607 120.500 0.012 0.000 2.490 45 R HA 0.597 4.937 4.340 0.000 0.000 0.280 45 R C -0.491 175.814 176.300 0.008 0.000 1.077 45 R CA -0.425 55.683 56.100 0.013 0.000 1.065 45 R CB 0.747 31.049 30.300 0.004 0.000 1.003 45 R HN 0.633 nan 8.270 nan 0.000 0.470 46 C N 1.649 120.957 119.300 0.013 0.000 2.985 46 C HA 0.312 4.772 4.460 0.000 0.000 0.314 46 C C -0.984 173.999 174.990 -0.011 0.000 1.215 46 C CA -0.512 58.502 59.018 -0.007 0.000 1.414 46 C CB 2.241 29.973 27.740 -0.015 0.000 1.842 46 C HN 1.003 nan 8.230 nan 0.000 0.477 47 Q N 3.728 123.509 119.800 -0.032 0.000 2.314 47 Q HA 0.734 5.075 4.340 0.000 0.000 0.259 47 Q C -1.216 174.745 176.000 -0.065 0.000 0.951 47 Q CA -0.285 55.499 55.803 -0.032 0.000 0.909 47 Q CB 1.340 30.061 28.738 -0.027 0.000 1.236 47 Q HN 0.798 nan 8.270 nan 0.000 0.444 48 I N 2.910 123.444 120.570 -0.061 0.000 3.074 48 I HA 0.397 4.567 4.170 0.000 0.000 0.310 48 I C -1.457 174.652 176.117 -0.014 0.000 1.153 48 I CA -0.985 60.227 61.300 -0.146 0.000 0.993 48 I CB 2.290 40.048 38.000 -0.403 0.000 1.237 48 I HN 0.631 nan 8.210 nan 0.000 0.443 49 N N 6.435 125.127 118.700 -0.015 0.000 2.485 49 N HA 0.331 5.071 4.740 0.000 0.000 0.243 49 N C -1.254 174.338 175.510 0.136 0.000 0.987 49 N CA -0.261 52.827 53.050 0.064 0.000 0.940 49 N CB 1.416 39.916 38.487 0.021 0.000 1.122 49 N HN 0.395 nan 8.380 nan 0.000 0.509 50 F N 1.605 121.611 119.950 0.092 0.000 2.753 50 F HA 0.213 4.740 4.527 0.000 0.000 0.379 50 F C 1.256 177.171 175.800 0.192 0.000 1.419 50 F CA -1.018 57.043 58.000 0.102 0.000 1.113 50 F CB 0.449 39.504 39.000 0.092 0.000 2.071 50 F HN 0.355 nan 8.300 nan 0.000 0.563 51 K N 0.874 121.481 120.400 0.344 0.000 2.103 51 K HA -0.091 4.229 4.320 0.000 0.000 0.207 51 K C 1.155 177.678 176.600 -0.129 0.000 1.048 51 K CA 1.585 57.942 56.287 0.116 0.000 0.930 51 K CB 0.294 32.752 32.500 -0.069 0.000 0.716 51 K HN 0.332 nan 8.250 nan 0.000 0.444 52 R N -0.036 120.431 120.500 -0.056 0.000 2.583 52 R HA 0.256 4.596 4.340 0.000 0.000 0.329 52 R C -1.980 174.174 176.300 -0.244 0.000 1.166 52 R CA -0.224 55.797 56.100 -0.132 0.000 1.264 52 R CB 0.399 30.648 30.300 -0.084 0.000 1.324 52 R HN 0.106 nan 8.270 nan 0.000 0.684 53 L N -0.526 120.450 121.223 -0.412 0.000 2.641 53 L HA 0.563 4.903 4.340 0.000 0.000 0.261 53 L C -1.917 174.830 176.870 -0.205 0.000 0.926 53 L CA -0.149 54.286 54.840 -0.674 0.000 0.917 53 L CB 2.259 43.380 42.059 -1.564 0.000 1.361 53 L HN 0.064 nan 8.230 nan 0.000 0.417 54 S N 3.706 119.343 115.700 -0.106 0.000 2.542 54 S HA 0.907 5.377 4.470 0.000 0.000 0.293 54 S C -1.154 173.455 174.600 0.015 0.000 1.089 54 S CA -0.536 57.678 58.200 0.024 0.000 0.961 54 S CB 1.223 64.440 63.200 0.029 0.000 1.062 54 S HN 0.562 nan 8.310 nan 0.000 0.483 55 L N 2.292 123.535 121.223 0.034 0.000 2.331 55 L HA 0.616 4.957 4.340 0.000 0.000 0.275 55 L C 0.871 177.740 176.870 -0.003 0.000 1.022 55 L CA -0.467 54.384 54.840 0.018 0.000 0.812 55 L CB 1.431 43.517 42.059 0.045 0.000 1.257 55 L HN 0.577 nan 8.230 nan 0.000 0.435 56 T N -1.306 113.241 114.554 -0.013 0.000 2.849 56 T HA 0.145 4.495 4.350 0.000 0.000 0.276 56 T C 0.654 175.264 174.700 -0.150 0.000 0.971 56 T CA -0.089 62.003 62.100 -0.013 0.000 0.949 56 T CB 1.118 69.990 68.868 0.008 0.000 1.093 56 T HN 0.824 nan 8.240 nan 0.000 0.545 57 D N -0.119 120.076 120.400 -0.341 0.000 2.123 57 D HA 0.120 4.760 4.640 0.000 0.000 0.200 57 D C 0.611 176.572 176.300 -0.565 0.000 0.976 57 D CA 0.758 54.318 54.000 -0.734 0.000 0.831 57 D CB -0.043 39.634 40.800 -1.873 0.000 0.974 57 D HN 0.465 nan 8.370 nan 0.000 0.469 58 I N 1.102 121.401 120.570 -0.453 0.000 2.529 58 I HA 0.077 4.247 4.170 0.000 0.000 0.284 58 I C 0.467 176.447 176.117 -0.228 0.000 1.082 58 I CA -0.229 60.842 61.300 -0.382 0.000 1.406 58 I CB 0.958 38.726 38.000 -0.387 0.000 1.405 58 I HN -0.070 nan 8.210 nan 0.000 0.548 59 K N 8.041 128.311 120.400 -0.216 0.000 2.318 59 K HA 0.595 4.915 4.320 0.000 0.000 0.249 59 K C -1.124 175.412 176.600 -0.106 0.000 0.942 59 K CA -0.620 55.584 56.287 -0.137 0.000 0.808 59 K CB 2.024 34.436 32.500 -0.147 0.000 1.189 59 K HN 0.672 nan 8.250 nan 0.000 0.428 60 I N -0.226 120.310 120.570 -0.056 0.000 2.603 60 I HA 0.425 4.595 4.170 0.000 0.000 0.300 60 I C -0.573 175.528 176.117 -0.027 0.000 1.017 60 I CA -0.760 60.520 61.300 -0.033 0.000 1.098 60 I CB 1.921 39.916 38.000 -0.009 0.000 1.279 60 I HN 0.317 nan 8.210 nan 0.000 0.437 61 D N 7.675 128.063 120.400 -0.020 0.000 2.422 61 D HA 0.515 5.155 4.640 0.000 0.000 0.227 61 D C -0.179 176.115 176.300 -0.009 0.000 1.190 61 D CA 0.385 54.374 54.000 -0.017 0.000 0.905 61 D CB 0.846 41.637 40.800 -0.016 0.000 1.034 61 D HN 0.472 nan 8.370 nan 0.000 0.507 62 I N -0.265 120.299 120.570 -0.010 0.000 3.181 62 I HA 0.388 4.558 4.170 0.000 0.000 0.311 62 I C -0.347 175.765 176.117 -0.009 0.000 1.287 62 I CA -1.217 60.078 61.300 -0.007 0.000 0.958 62 I CB 1.712 39.708 38.000 -0.007 0.000 1.294 62 I HN -0.191 nan 8.210 nan 0.000 0.467 63 K N 0.810 121.205 120.400 -0.009 0.000 2.288 63 K HA 0.566 4.886 4.320 0.000 0.000 0.234 63 K C -0.474 176.119 176.600 -0.012 0.000 1.037 63 K CA -0.882 55.399 56.287 -0.009 0.000 0.914 63 K CB 0.740 33.235 32.500 -0.008 0.000 1.197 63 K HN 0.497 nan 8.250 nan 0.000 0.471 64 R N 0.417 120.909 120.500 -0.013 0.000 2.679 64 R HA 0.269 4.609 4.340 0.000 0.000 0.269 64 R C -0.869 175.419 176.300 -0.019 0.000 1.076 64 R CA -0.240 55.849 56.100 -0.019 0.000 1.160 64 R CB 0.274 30.563 30.300 -0.018 0.000 1.054 64 R HN 0.313 nan 8.270 nan 0.000 0.507 65 V N 2.027 121.927 119.914 -0.024 0.000 3.625 65 V HA -0.143 3.977 4.120 0.000 0.000 0.501 65 V C -2.493 173.590 176.094 -0.018 0.000 0.682 65 V CA 0.147 62.433 62.300 -0.023 0.000 2.035 65 V CB -0.851 30.961 31.823 -0.018 0.000 2.457 65 V HN 0.935 nan 8.190 nan 0.000 0.508 66 P HA 0.553 nan 4.420 nan 0.000 0.291 66 P C -0.338 176.953 177.300 -0.014 0.000 1.523 66 P CA -0.903 62.188 63.100 -0.015 0.000 1.206 66 P CB 1.881 33.572 31.700 -0.015 0.000 1.060 67 K N 1.930 122.323 120.400 -0.011 0.000 2.863 67 K HA 0.206 4.526 4.320 0.000 0.000 0.315 67 K C 1.180 177.776 176.600 -0.006 0.000 1.051 67 K CA 0.095 56.377 56.287 -0.009 0.000 1.028 67 K CB 0.269 32.764 32.500 -0.008 0.000 1.129 67 K HN 0.281 nan 8.250 nan 0.000 0.459 68 K N 0.464 120.861 120.400 -0.004 0.000 2.190 68 K HA -0.020 4.300 4.320 0.000 0.000 0.202 68 K C 2.171 178.771 176.600 -0.001 0.000 1.045 68 K CA 1.049 57.335 56.287 -0.002 0.000 0.976 68 K CB -0.226 32.273 32.500 -0.002 0.000 0.849 68 K HN 0.682 nan 8.250 nan 0.000 0.468 69 T N 0.318 114.872 114.554 -0.001 0.000 2.684 69 T HA -0.216 4.134 4.350 0.000 0.000 0.267 69 T C 2.296 176.996 174.700 0.000 0.000 1.036 69 T CA 2.138 64.238 62.100 0.000 0.000 1.148 69 T CB -1.155 67.713 68.868 -0.000 0.000 0.863 69 T HN 0.309 nan 8.240 nan 0.000 0.436 70 T N 1.166 115.719 114.554 -0.001 0.000 2.684 70 T HA -0.047 4.303 4.350 0.000 0.000 0.267 70 T C 1.984 176.684 174.700 -0.000 0.000 1.036 70 T CA 1.250 63.349 62.100 -0.002 0.000 1.148 70 T CB -0.972 67.893 68.868 -0.004 0.000 0.863 70 T HN 0.359 nan 8.240 nan 0.000 0.436 71 L N 0.324 121.546 121.223 -0.001 0.000 2.012 71 L HA -0.029 4.311 4.340 0.000 0.000 0.210 71 L C 2.729 179.602 176.870 0.005 0.000 1.073 71 L CA 1.664 56.504 54.840 0.001 0.000 0.748 71 L CB -0.400 41.660 42.059 0.001 0.000 0.891 71 L HN 0.319 nan 8.230 nan 0.000 0.431 72 I N -0.163 120.411 120.570 0.005 0.000 2.163 72 I HA -0.365 3.805 4.170 0.000 0.000 0.243 72 I C 2.553 178.675 176.117 0.008 0.000 1.085 72 I CA 1.511 62.816 61.300 0.008 0.000 1.347 72 I CB -0.328 37.676 38.000 0.007 0.000 1.044 72 I HN 0.241 nan 8.210 nan 0.000 0.408 73 K N 0.888 121.292 120.400 0.006 0.000 2.032 73 K HA -0.193 4.127 4.320 0.000 0.000 0.209 73 K C 2.294 178.899 176.600 0.008 0.000 1.048 73 K CA 1.653 57.944 56.287 0.007 0.000 0.927 73 K CB -0.369 32.134 32.500 0.004 0.000 0.712 73 K HN 0.334 nan 8.250 nan 0.000 0.441 74 A N 1.502 124.326 122.820 0.007 0.000 1.883 74 A HA -0.205 4.115 4.320 0.000 0.000 0.217 74 A C 2.168 179.759 177.584 0.012 0.000 1.186 74 A CA 1.647 53.689 52.037 0.007 0.000 0.624 74 A CB -0.427 18.576 19.000 0.004 0.000 0.822 74 A HN 0.143 nan 8.150 nan 0.000 0.444 75 M N -0.356 119.253 119.600 0.014 0.000 2.080 75 M HA -0.180 4.300 4.480 0.000 0.000 0.260 75 M C 1.944 178.257 176.300 0.023 0.000 1.068 75 M CA 1.749 57.061 55.300 0.020 0.000 1.109 75 M CB -1.667 30.945 32.600 0.020 0.000 1.342 75 M HN 0.553 nan 8.290 nan 0.000 0.405 76 E N 0.070 120.281 120.200 0.019 0.000 2.058 76 E HA -0.216 4.134 4.350 0.000 0.000 0.194 76 E C 1.971 178.584 176.600 0.021 0.000 0.997 76 E CA 1.393 57.804 56.400 0.019 0.000 0.801 76 E CB -0.185 29.523 29.700 0.014 0.000 0.746 76 E HN 0.598 nan 8.360 nan 0.000 0.450 77 E N 0.674 120.885 120.200 0.019 0.000 2.058 77 E HA -0.221 4.129 4.350 0.000 0.000 0.194 77 E C 1.898 178.514 176.600 0.028 0.000 0.997 77 E CA 1.058 57.470 56.400 0.020 0.000 0.801 77 E CB -0.125 29.584 29.700 0.014 0.000 0.746 77 E HN 0.232 nan 8.360 nan 0.000 0.450 78 A N 0.983 123.821 122.820 0.030 0.000 1.861 78 A HA -0.112 4.208 4.320 0.000 0.000 0.214 78 A C 1.285 178.905 177.584 0.061 0.000 1.322 78 A CA 1.566 53.629 52.037 0.043 0.000 0.601 78 A CB -0.675 18.347 19.000 0.037 0.000 0.966 78 A HN 0.353 nan 8.150 nan 0.000 0.471 79 D N -3.558 116.880 120.400 0.062 0.000 4.578 79 D HA -0.283 4.357 4.640 0.000 0.000 0.137 79 D C 0.802 177.162 176.300 0.100 0.000 0.706 79 D CA 3.517 57.557 54.000 0.066 0.000 1.148 79 D CB -1.463 39.366 40.800 0.049 0.000 0.624 79 D HN 1.070 nan 8.370 nan 0.000 0.567 80 V N -0.160 119.821 119.914 0.112 0.000 2.551 80 V HA -0.501 3.619 4.120 0.000 0.000 0.195 80 V C 2.434 178.748 176.094 0.366 0.000 1.151 80 V CA 3.888 66.293 62.300 0.176 0.000 1.112 80 V CB -1.315 30.634 31.823 0.210 0.000 1.174 80 V HN 0.593 nan 8.190 nan 0.000 0.487 81 K N -0.367 120.254 120.400 0.369 0.000 2.044 81 K HA -0.240 4.080 4.320 0.000 0.000 0.210 81 K C 1.723 178.485 176.600 0.270 0.000 1.049 81 K CA 2.114 58.597 56.287 0.327 0.000 0.927 81 K CB -0.377 32.194 32.500 0.119 0.000 0.713 81 K HN 0.706 nan 8.250 nan 0.000 0.443 82 N N 0.905 119.704 118.700 0.167 0.000 2.061 82 N HA -0.168 4.572 4.740 0.000 0.000 0.193 82 N C 1.408 176.983 175.510 0.108 0.000 1.030 82 N CA 1.451 54.570 53.050 0.116 0.000 0.856 82 N CB -0.077 38.455 38.487 0.075 0.000 1.023 82 N HN 0.164 nan 8.380 nan 0.000 0.424 83 K N -0.314 120.127 120.400 0.069 0.000 2.032 83 K HA -0.161 4.159 4.320 0.000 0.000 0.209 83 K C 1.857 178.440 176.600 -0.029 0.000 1.048 83 K CA 1.500 57.765 56.287 -0.037 0.000 0.927 83 K CB -0.330 32.075 32.500 -0.159 0.000 0.712 83 K HN 0.304 nan 8.250 nan 0.000 0.441 84 W N 1.808 123.132 121.300 0.041 0.000 2.342 84 W HA -0.176 4.484 4.660 0.000 0.000 0.297 84 W C 2.027 178.591 176.519 0.075 0.000 1.213 84 W CA 1.207 58.589 57.345 0.061 0.000 1.251 84 W CB -0.252 29.239 29.460 0.052 0.000 1.136 84 W HN 0.210 nan 8.180 nan 0.000 0.526 85 E N 0.168 120.535 120.200 0.278 0.000 2.058 85 E HA -0.249 4.101 4.350 0.000 0.000 0.194 85 E C 1.869 178.538 176.600 0.114 0.000 0.997 85 E CA 1.578 58.079 56.400 0.168 0.000 0.801 85 E CB -0.618 29.157 29.700 0.125 0.000 0.746 85 E HN 0.250 nan 8.360 nan 0.000 0.450 86 N N 0.693 119.441 118.700 0.079 0.000 2.069 86 N HA -0.177 4.563 4.740 0.000 0.000 0.191 86 N C 2.058 177.599 175.510 0.051 0.000 1.031 86 N CA 1.869 54.950 53.050 0.051 0.000 0.852 86 N CB -0.625 37.873 38.487 0.018 0.000 1.018 86 N HN 0.242 nan 8.380 nan 0.000 0.423 87 S N -0.142 115.589 115.700 0.051 0.000 2.356 87 S HA -0.038 4.432 4.470 0.000 0.000 0.223 87 S C 0.702 175.365 174.600 0.104 0.000 1.032 87 S CA 0.877 59.115 58.200 0.063 0.000 1.005 87 S CB -0.236 62.974 63.200 0.018 0.000 0.867 87 S HN 0.402 nan 8.310 nan 0.000 0.449 88 S N -2.089 113.715 115.700 0.172 0.000 2.365 88 S HA 0.392 4.862 4.470 0.000 0.000 0.319 88 S C -1.278 173.556 174.600 0.389 0.000 0.851 88 S CA -0.665 57.678 58.200 0.238 0.000 0.875 88 S CB -1.409 61.936 63.200 0.242 0.000 1.190 88 S HN 0.950 nan 8.310 nan 0.000 0.448 89 W N 2.470 123.823 121.300 0.088 0.000 3.048 89 W HA 0.195 4.855 4.660 0.000 0.000 0.449 89 W C 1.096 177.636 176.519 0.035 0.000 1.770 89 W CA 0.416 57.794 57.345 0.056 0.000 0.476 89 W CB -1.032 28.462 29.460 0.058 0.000 2.870 89 W HN 2.111 nan 8.180 nan 0.000 0.462 90 G N 1.736 110.726 108.800 0.317 0.000 3.713 90 G HA2 -0.523 3.437 3.960 0.000 0.000 0.224 90 G HA3 -0.523 3.437 3.960 0.000 0.000 0.224 90 G C 1.213 176.202 174.900 0.149 0.000 1.745 90 G CA 1.823 47.031 45.100 0.179 0.000 1.826 90 G HN 0.473 nan 8.290 nan 0.000 0.779 91 K N -0.596 119.907 120.400 0.171 0.000 2.020 91 K HA 0.322 4.642 4.320 0.000 0.000 0.206 91 K C 1.820 178.484 176.600 0.107 0.000 1.038 91 K CA 0.964 57.332 56.287 0.135 0.000 0.947 91 K CB -0.092 32.504 32.500 0.160 0.000 0.744 91 K HN 0.271 nan 8.250 nan 0.000 0.442 92 K N -0.801 119.663 120.400 0.107 0.000 4.378 92 K HA -0.241 4.079 4.320 0.000 0.000 0.416 92 K C 1.343 177.978 176.600 0.058 0.000 0.469 92 K CA 1.657 57.990 56.287 0.077 0.000 1.807 92 K CB -1.708 30.831 32.500 0.065 0.000 0.965 92 K HN 0.089 nan 8.250 nan 0.000 0.530 93 L N 0.263 121.521 121.223 0.059 0.000 2.042 93 L HA -0.148 4.192 4.340 0.000 0.000 0.210 93 L C 2.316 179.211 176.870 0.042 0.000 1.076 93 L CA 1.997 56.866 54.840 0.050 0.000 0.749 93 L CB -0.436 41.655 42.059 0.053 0.000 0.893 93 L HN 0.241 nan 8.230 nan 0.000 0.432 94 I N -0.521 120.074 120.570 0.041 0.000 2.208 94 I HA -0.295 3.875 4.170 0.000 0.000 0.245 94 I C 2.469 178.600 176.117 0.023 0.000 1.097 94 I CA 1.181 62.499 61.300 0.030 0.000 1.363 94 I CB -0.122 37.893 38.000 0.025 0.000 1.051 94 I HN 0.009 nan 8.210 nan 0.000 0.413 95 V N 0.951 120.878 119.914 0.022 0.000 2.332 95 V HA -0.361 3.759 4.120 0.000 0.000 0.248 95 V C 2.471 178.576 176.094 0.019 0.000 1.055 95 V CA 2.404 64.714 62.300 0.016 0.000 1.038 95 V CB -0.968 30.863 31.823 0.015 0.000 0.651 95 V HN 0.628 nan 8.190 nan 0.000 0.450 96 Q N 0.669 120.483 119.800 0.024 0.000 2.084 96 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 96 Q C 2.130 178.144 176.000 0.024 0.000 0.978 96 Q CA 2.122 57.940 55.803 0.024 0.000 0.844 96 Q CB -0.406 28.349 28.738 0.027 0.000 0.898 96 Q HN 0.567 nan 8.270 nan 0.000 0.426 97 K N 0.272 120.688 120.400 0.026 0.000 2.063 97 K HA -0.158 4.162 4.320 0.000 0.000 0.208 97 K C 2.264 178.878 176.600 0.024 0.000 1.048 97 K CA 1.715 58.017 56.287 0.026 0.000 0.928 97 K CB -0.121 32.396 32.500 0.028 0.000 0.713 97 K HN 0.207 nan 8.250 nan 0.000 0.442 98 R N 0.895 121.408 120.500 0.021 0.000 2.103 98 R HA -0.165 4.175 4.340 0.000 0.000 0.242 98 R C 2.292 178.605 176.300 0.021 0.000 1.142 98 R CA 1.860 57.971 56.100 0.019 0.000 0.960 98 R CB -0.293 30.015 30.300 0.013 0.000 0.858 98 R HN 0.237 nan 8.270 nan 0.000 0.439 99 R N 0.307 120.820 120.500 0.020 0.000 2.083 99 R HA -0.099 4.241 4.340 0.000 0.000 0.237 99 R C 2.365 178.683 176.300 0.031 0.000 1.137 99 R CA 1.542 57.656 56.100 0.023 0.000 0.951 99 R CB -0.689 29.623 30.300 0.021 0.000 0.851 99 R HN 0.206 nan 8.270 nan 0.000 0.434 100 A N 1.859 124.697 122.820 0.031 0.000 1.908 100 A HA -0.132 4.188 4.320 0.000 0.000 0.218 100 A C 1.465 179.074 177.584 0.041 0.000 1.181 100 A CA 1.349 53.407 52.037 0.034 0.000 0.627 100 A CB -0.647 18.369 19.000 0.027 0.000 0.818 100 A HN 0.449 nan 8.150 nan 0.000 0.445 101 S N -0.356 115.367 115.700 0.038 0.000 2.962 101 S HA 0.456 4.926 4.470 0.000 0.000 0.320 101 S C -0.031 174.606 174.600 0.062 0.000 1.186 101 S CA 0.102 58.328 58.200 0.043 0.000 1.180 101 S CB -0.348 62.873 63.200 0.034 0.000 1.491 101 S HN 0.462 nan 8.310 nan 0.000 0.556 102 L N 2.057 123.334 121.223 0.089 0.000 4.102 102 L HA 0.245 4.585 4.340 0.000 0.000 0.434 102 L C -0.309 176.715 176.870 0.256 0.000 1.149 102 L CA -0.064 54.861 54.840 0.142 0.000 1.466 102 L CB -0.022 42.104 42.059 0.111 0.000 1.412 102 L HN 0.526 nan 8.230 nan 0.000 0.562 103 N N 1.343 120.153 118.700 0.184 0.000 2.813 103 N HA 0.279 5.019 4.740 0.000 0.000 0.282 103 N C -1.030 174.425 175.510 -0.092 0.000 1.748 103 N CA 0.077 53.201 53.050 0.122 0.000 0.860 103 N CB 0.953 39.493 38.487 0.089 0.000 1.204 103 N HN 0.147 nan 8.380 nan 0.000 0.490 104 D N 1.060 121.453 120.400 -0.012 0.000 3.595 104 D HA 0.101 4.741 4.640 0.000 0.000 0.253 104 D C 0.348 176.786 176.300 0.230 0.000 1.395 104 D CA -0.226 53.811 54.000 0.062 0.000 0.820 104 D CB 0.326 41.182 40.800 0.093 0.000 1.431 104 D HN 0.192 nan 8.370 nan 0.000 0.690 105 F N 0.534 120.494 119.950 0.016 0.000 2.530 105 F HA -0.446 4.081 4.527 0.000 0.000 0.750 105 F C 1.662 177.534 175.800 0.120 0.000 0.485 105 F CA 2.173 60.209 58.000 0.059 0.000 0.747 105 F CB -0.678 38.327 39.000 0.009 0.000 1.601 105 F HN 0.142 nan 8.300 nan 0.000 0.278 106 D N 0.079 120.711 120.400 0.387 0.000 2.116 106 D HA -0.184 4.456 4.640 0.000 0.000 0.193 106 D C 2.008 178.416 176.300 0.181 0.000 0.998 106 D CA 2.263 56.395 54.000 0.220 0.000 0.836 106 D CB -0.195 40.694 40.800 0.147 0.000 0.951 106 D HN 0.357 nan 8.370 nan 0.000 0.449 107 R N -0.632 119.988 120.500 0.201 0.000 2.081 107 R HA -0.102 4.238 4.340 0.000 0.000 0.235 107 R C 2.162 178.601 176.300 0.232 0.000 1.131 107 R CA 0.774 56.989 56.100 0.191 0.000 0.960 107 R CB -0.432 29.984 30.300 0.193 0.000 0.856 107 R HN 0.186 nan 8.270 nan 0.000 0.436 108 F N 1.860 121.845 119.950 0.059 0.000 2.102 108 F HA -0.138 4.390 4.527 0.000 0.000 0.298 108 F C 2.520 178.323 175.800 0.005 0.000 1.105 108 F CA 1.116 59.132 58.000 0.026 0.000 1.239 108 F CB -0.389 38.619 39.000 0.013 0.000 0.991 108 F HN -0.139 nan 8.300 nan 0.000 0.474 109 K N 0.627 121.105 120.400 0.130 0.000 2.032 109 K HA -0.155 4.165 4.320 0.000 0.000 0.209 109 K C 2.115 178.726 176.600 0.018 0.000 1.048 109 K CA 1.517 57.830 56.287 0.043 0.000 0.927 109 K CB -0.641 31.883 32.500 0.040 0.000 0.712 109 K HN 0.132 nan 8.250 nan 0.000 0.441 110 V N 1.903 121.837 119.914 0.034 0.000 2.282 110 V HA -0.328 3.792 4.120 0.000 0.000 0.249 110 V C 2.569 178.646 176.094 -0.029 0.000 1.057 110 V CA 1.841 64.147 62.300 0.010 0.000 1.032 110 V CB -0.473 31.365 31.823 0.024 0.000 0.645 110 V HN 0.325 nan 8.190 nan 0.000 0.447 111 M N -0.869 118.690 119.600 -0.069 0.000 2.080 111 M HA -0.184 4.296 4.480 0.000 0.000 0.260 111 M C 2.228 178.450 176.300 -0.129 0.000 1.068 111 M CA 1.737 56.959 55.300 -0.131 0.000 1.109 111 M CB -1.533 30.926 32.600 -0.236 0.000 1.342 111 M HN 0.270 nan 8.290 nan 0.000 0.405 112 L N 0.052 121.200 121.223 -0.126 0.000 2.042 112 L HA -0.213 4.127 4.340 0.000 0.000 0.210 112 L C 2.671 179.506 176.870 -0.057 0.000 1.076 112 L CA 1.353 56.139 54.840 -0.090 0.000 0.749 112 L CB -0.546 41.465 42.059 -0.080 0.000 0.893 112 L HN 0.337 nan 8.230 nan 0.000 0.432 113 A N -0.179 122.614 122.820 -0.045 0.000 1.908 113 A HA -0.272 4.048 4.320 0.000 0.000 0.218 113 A C 2.238 179.804 177.584 -0.030 0.000 1.181 113 A CA 1.976 53.994 52.037 -0.032 0.000 0.627 113 A CB -0.412 18.570 19.000 -0.031 0.000 0.818 113 A HN 0.383 nan 8.150 nan 0.000 0.445 114 K N -0.475 119.904 120.400 -0.036 0.000 2.032 114 K HA -0.134 4.187 4.320 0.000 0.000 0.209 114 K C 1.830 178.407 176.600 -0.039 0.000 1.048 114 K CA 1.710 57.976 56.287 -0.035 0.000 0.927 114 K CB -0.461 32.015 32.500 -0.040 0.000 0.712 114 K HN 0.557 nan 8.250 nan 0.000 0.441 115 I N 1.288 121.827 120.570 -0.051 0.000 2.163 115 I HA -0.318 3.852 4.170 0.000 0.000 0.243 115 I C 2.442 178.538 176.117 -0.036 0.000 1.085 115 I CA 1.258 62.528 61.300 -0.049 0.000 1.347 115 I CB -0.232 37.730 38.000 -0.063 0.000 1.044 115 I HN 0.118 nan 8.210 nan 0.000 0.408 116 K N 0.856 121.235 120.400 -0.034 0.000 2.026 116 K HA -0.160 4.160 4.320 0.000 0.000 0.208 116 K C 2.252 178.839 176.600 -0.021 0.000 1.048 116 K CA 1.522 57.793 56.287 -0.026 0.000 0.929 116 K CB -0.338 32.148 32.500 -0.023 0.000 0.713 116 K HN 0.279 nan 8.250 nan 0.000 0.439 117 R N -0.239 120.249 120.500 -0.020 0.000 2.091 117 R HA -0.122 4.219 4.340 0.000 0.000 0.238 117 R C 2.479 178.769 176.300 -0.017 0.000 1.136 117 R CA 1.521 57.611 56.100 -0.017 0.000 0.959 117 R CB -0.845 29.447 30.300 -0.014 0.000 0.856 117 R HN 0.350 nan 8.270 nan 0.000 0.437 118 G N 0.002 108.789 108.800 -0.021 0.000 2.476 118 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 118 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 118 G C 1.566 176.455 174.900 -0.018 0.000 1.164 118 G CA 0.965 46.052 45.100 -0.020 0.000 0.768 118 G HN 0.477 nan 8.290 nan 0.000 0.560 119 G N 1.230 110.018 108.800 -0.019 0.000 2.491 119 G HA2 -0.040 3.920 3.960 0.000 0.000 0.218 119 G HA3 -0.040 3.920 3.960 0.000 0.000 0.218 119 G C 2.100 176.992 174.900 -0.014 0.000 1.180 119 G CA 1.775 46.865 45.100 -0.017 0.000 0.774 119 G HN 0.718 nan 8.290 nan 0.000 0.562 120 A N 0.875 123.687 122.820 -0.013 0.000 1.908 120 A HA -0.042 4.278 4.320 0.000 0.000 0.218 120 A C 2.432 180.010 177.584 -0.010 0.000 1.181 120 A CA 1.579 53.609 52.037 -0.011 0.000 0.627 120 A CB -0.422 18.571 19.000 -0.011 0.000 0.818 120 A HN 0.428 nan 8.150 nan 0.000 0.445 121 I N -0.958 119.605 120.570 -0.011 0.000 2.163 121 I HA -0.318 3.852 4.170 0.000 0.000 0.243 121 I C 2.760 178.871 176.117 -0.010 0.000 1.085 121 I CA 1.702 62.996 61.300 -0.011 0.000 1.347 121 I CB -0.468 37.525 38.000 -0.012 0.000 1.044 121 I HN 0.283 nan 8.210 nan 0.000 0.408 122 R N 0.573 121.067 120.500 -0.011 0.000 2.083 122 R HA -0.225 4.115 4.340 0.000 0.000 0.237 122 R C 2.407 178.702 176.300 -0.009 0.000 1.137 122 R CA 1.755 57.849 56.100 -0.011 0.000 0.951 122 R CB -0.414 29.879 30.300 -0.012 0.000 0.851 122 R HN 0.474 nan 8.270 nan 0.000 0.434 123 Q N 0.367 120.162 119.800 -0.009 0.000 2.030 123 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 123 Q C 2.045 178.041 176.000 -0.007 0.000 0.986 123 Q CA 1.807 57.605 55.803 -0.008 0.000 0.843 123 Q CB -0.069 28.664 28.738 -0.008 0.000 0.904 123 Q HN 0.427 nan 8.270 nan 0.000 0.420 124 E N 0.529 120.725 120.200 -0.007 0.000 2.058 124 E HA -0.212 4.138 4.350 0.000 0.000 0.194 124 E C 2.090 178.686 176.600 -0.006 0.000 0.997 124 E CA 1.038 57.434 56.400 -0.006 0.000 0.801 124 E CB -0.194 29.502 29.700 -0.006 0.000 0.746 124 E HN 0.298 nan 8.360 nan 0.000 0.450 125 L N 0.565 121.784 121.223 -0.007 0.000 2.012 125 L HA -0.249 4.091 4.340 0.000 0.000 0.210 125 L C 2.591 179.457 176.870 -0.006 0.000 1.073 125 L CA 1.178 56.014 54.840 -0.007 0.000 0.748 125 L CB -0.465 41.589 42.059 -0.008 0.000 0.891 125 L HN 0.173 nan 8.230 nan 0.000 0.431 126 A N -0.041 122.775 122.820 -0.007 0.000 1.883 126 A HA -0.252 4.068 4.320 0.000 0.000 0.217 126 A C 2.289 179.870 177.584 -0.005 0.000 1.186 126 A CA 1.911 53.945 52.037 -0.006 0.000 0.624 126 A CB -0.415 18.581 19.000 -0.007 0.000 0.822 126 A HN 0.339 nan 8.150 nan 0.000 0.444 127 K N -0.369 120.028 120.400 -0.005 0.000 2.032 127 K HA -0.120 4.200 4.320 0.000 0.000 0.209 127 K C 1.902 178.500 176.600 -0.004 0.000 1.048 127 K CA 1.579 57.863 56.287 -0.005 0.000 0.927 127 K CB -0.493 32.004 32.500 -0.005 0.000 0.712 127 K HN 0.484 nan 8.250 nan 0.000 0.441 128 L N 1.229 122.449 121.223 -0.004 0.000 2.012 128 L HA -0.248 4.092 4.340 0.000 0.000 0.210 128 L C 2.372 179.240 176.870 -0.004 0.000 1.073 128 L CA 1.532 56.369 54.840 -0.004 0.000 0.748 128 L CB -0.462 41.594 42.059 -0.004 0.000 0.891 128 L HN 0.176 nan 8.230 nan 0.000 0.431 129 K N 0.257 120.654 120.400 -0.004 0.000 2.032 129 K HA -0.210 4.110 4.320 0.000 0.000 0.209 129 K C 2.148 178.745 176.600 -0.004 0.000 1.048 129 K CA 1.524 57.808 56.287 -0.004 0.000 0.927 129 K CB -0.153 32.344 32.500 -0.005 0.000 0.712 129 K HN 0.270 nan 8.250 nan 0.000 0.441 130 K N 0.263 120.661 120.400 -0.004 0.000 2.032 130 K HA -0.162 4.158 4.320 0.000 0.000 0.209 130 K C 2.455 179.053 176.600 -0.003 0.000 1.048 130 K CA 2.061 58.346 56.287 -0.004 0.000 0.927 130 K CB -0.449 32.049 32.500 -0.004 0.000 0.712 130 K HN 0.386 nan 8.250 nan 0.000 0.441 131 T N -0.444 114.109 114.554 -0.003 0.000 2.708 131 T HA -0.123 4.227 4.350 0.000 0.000 0.266 131 T C 2.169 176.868 174.700 -0.003 0.000 1.037 131 T CA 1.206 63.305 62.100 -0.003 0.000 1.146 131 T CB -0.418 68.448 68.868 -0.003 0.000 0.865 131 T HN 0.190 nan 8.240 nan 0.000 0.435 132 A N 2.199 125.017 122.820 -0.003 0.000 1.908 132 A HA 0.201 4.521 4.320 0.000 0.000 0.218 132 A C 2.862 180.445 177.584 -0.003 0.000 1.181 132 A CA 2.350 54.385 52.037 -0.003 0.000 0.627 132 A CB -1.545 17.453 19.000 -0.003 0.000 0.818 132 A HN 0.844 nan 8.150 nan 0.000 0.445 133 A N -0.711 122.107 122.820 -0.003 0.000 1.841 133 A HA 0.371 4.691 4.320 0.000 0.000 0.216 133 A C 1.445 179.027 177.584 -0.002 0.000 1.199 133 A CA 2.165 54.200 52.037 -0.003 0.000 0.621 133 A CB -0.802 18.197 19.000 -0.003 0.000 0.835 133 A HN 1.565 nan 8.150 nan 0.000 0.445 134 A N 0.000 122.819 122.820 -0.002 0.000 2.254 134 A HA 0.000 4.320 4.320 0.000 0.000 0.244 134 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 134 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486