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 1usv_1_D DATA FIRST_RESID 11 DATA SEQUENCE WVDKNCIGWA KEYFKQKLVG VEAGSVKDKK YAKIKSVSSI EGDCEVNQRK DATA SEQUENCE GKVISLFDLK ITVLIEGHVD SKDGSALPFE GSINVPEVAF DSEASSYQFD DATA SEQUENCE ISIFKETSEL SEAKPLIRSE LLPKLRQIFQ QFGKDLLATH GN 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 11 W HA 0.000 nan 4.660 nan 0.000 0.303 11 W C 0.000 176.510 176.519 -0.015 0.000 1.175 11 W CA 0.000 57.336 57.345 -0.016 0.000 1.226 11 W CB 0.000 29.451 29.460 -0.015 0.000 1.126 12 V N -1.782 118.123 119.914 -0.016 0.000 4.247 12 V HA 0.930 5.050 4.120 -0.000 0.000 0.311 12 V C -1.316 174.766 176.094 -0.020 0.000 1.570 12 V CA -0.229 62.061 62.300 -0.016 0.000 0.886 12 V CB 1.510 33.325 31.823 -0.013 0.000 1.146 12 V HN 0.519 nan 8.190 nan 0.000 0.470 13 D N 0.573 120.961 120.400 -0.021 0.000 2.990 13 D HA 0.706 5.346 4.640 -0.000 0.000 0.227 13 D C -1.319 174.963 176.300 -0.029 0.000 1.249 13 D CA -0.438 53.546 54.000 -0.026 0.000 0.891 13 D CB 1.865 42.650 40.800 -0.025 0.000 1.647 13 D HN 0.946 nan 8.370 nan 0.000 0.530 14 K N 0.396 120.769 120.400 -0.044 0.000 2.508 14 K HA 0.641 4.961 4.320 -0.000 0.000 0.260 14 K C -1.145 175.409 176.600 -0.077 0.000 0.949 14 K CA -1.087 55.166 56.287 -0.057 0.000 0.834 14 K CB 1.865 34.325 32.500 -0.067 0.000 1.365 14 K HN 0.150 nan 8.250 nan 0.000 0.437 15 N N 0.653 119.318 118.700 -0.057 0.000 2.472 15 N HA 0.178 4.918 4.740 -0.000 0.000 0.277 15 N C -0.654 174.808 175.510 -0.080 0.000 1.081 15 N CA -0.570 52.458 53.050 -0.038 0.000 0.973 15 N CB 0.800 39.285 38.487 -0.002 0.000 1.105 15 N HN 0.704 nan 8.380 nan 0.000 0.470 16 C N 3.443 122.699 119.300 -0.074 0.000 3.255 16 C HA 0.255 4.715 4.460 -0.000 0.000 0.282 16 C C 2.109 177.189 174.990 0.149 0.000 1.441 16 C CA -0.618 58.342 59.018 -0.097 0.000 1.785 16 C CB -1.795 25.702 27.740 -0.405 0.000 2.583 16 C HN 0.867 nan 8.230 nan 0.000 0.615 17 I N 3.115 123.766 120.570 0.135 0.000 2.185 17 I HA -0.138 4.032 4.170 -0.000 0.000 0.246 17 I C 2.255 178.481 176.117 0.182 0.000 1.088 17 I CA 2.426 63.826 61.300 0.166 0.000 1.347 17 I CB -0.599 37.466 38.000 0.108 0.000 1.041 17 I HN 0.335 nan 8.210 nan 0.000 0.415 18 G N -0.598 108.299 108.800 0.162 0.000 2.421 18 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.216 18 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.216 18 G C 1.492 176.527 174.900 0.225 0.000 1.171 18 G CA 0.817 46.012 45.100 0.159 0.000 0.775 18 G HN 0.649 nan 8.290 nan 0.000 0.543 19 W N 1.796 123.156 121.300 0.100 0.000 2.354 19 W HA 0.018 4.678 4.660 0.000 0.000 0.315 19 W C 2.769 179.415 176.519 0.211 0.000 1.206 19 W CA 2.468 59.910 57.345 0.161 0.000 1.290 19 W CB -0.382 29.207 29.460 0.214 0.000 1.152 19 W HN 0.260 nan 8.180 nan 0.000 0.489 20 A N 0.904 124.020 122.820 0.494 0.000 1.997 20 A HA -0.297 4.023 4.320 -0.000 0.000 0.221 20 A C 2.014 179.695 177.584 0.162 0.000 1.172 20 A CA 2.284 54.516 52.037 0.326 0.000 0.645 20 A CB -0.787 18.478 19.000 0.443 0.000 0.813 20 A HN 0.418 nan 8.150 nan 0.000 0.454 21 K N -0.356 120.120 120.400 0.127 0.000 2.025 21 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 21 K C 2.058 178.666 176.600 0.013 0.000 1.049 21 K CA 1.671 58.009 56.287 0.085 0.000 0.933 21 K CB -0.293 32.246 32.500 0.065 0.000 0.714 21 K HN 0.911 nan 8.250 nan 0.000 0.438 22 E N 0.134 120.293 120.200 -0.067 0.000 2.106 22 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 22 E C 2.083 178.541 176.600 -0.238 0.000 0.984 22 E CA 0.844 57.166 56.400 -0.129 0.000 0.806 22 E CB -0.581 29.046 29.700 -0.123 0.000 0.750 22 E HN 0.316 nan 8.360 nan 0.000 0.458 23 Y N 0.671 120.618 120.300 -0.588 0.000 2.070 23 Y HA -0.219 4.331 4.550 -0.000 0.000 0.280 23 Y C 1.759 177.395 175.900 -0.440 0.000 1.148 23 Y CA 2.127 59.795 58.100 -0.719 0.000 1.125 23 Y CB -0.423 37.293 38.460 -1.240 0.000 0.975 23 Y HN 0.031 nan 8.280 nan 0.000 0.492 24 F N 0.246 120.104 119.950 -0.152 0.000 2.186 24 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 24 F C 2.415 178.107 175.800 -0.179 0.000 1.090 24 F CA 1.480 59.379 58.000 -0.167 0.000 1.307 24 F CB -0.346 38.609 39.000 -0.074 0.000 1.019 24 F HN -0.085 nan 8.300 nan 0.000 0.489 25 K N 0.093 120.510 120.400 0.027 0.000 2.113 25 K HA -0.287 4.033 4.320 -0.000 0.000 0.208 25 K C 2.117 178.669 176.600 -0.080 0.000 1.047 25 K CA 1.691 57.967 56.287 -0.018 0.000 0.928 25 K CB -0.212 32.272 32.500 -0.027 0.000 0.716 25 K HN 0.264 nan 8.250 nan 0.000 0.446 26 Q N 0.777 120.478 119.800 -0.164 0.000 2.016 26 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 26 Q C 1.085 176.955 176.000 -0.216 0.000 0.978 26 Q CA 1.684 57.367 55.803 -0.201 0.000 0.833 26 Q CB 0.256 28.829 28.738 -0.275 0.000 0.895 26 Q HN 0.153 nan 8.270 nan 0.000 0.427 27 K N -0.422 119.790 120.400 -0.313 0.000 2.444 27 K HA 0.075 4.395 4.320 -0.000 0.000 0.193 27 K C 1.487 178.005 176.600 -0.137 0.000 1.024 27 K CA 0.170 56.301 56.287 -0.259 0.000 1.077 27 K CB 0.539 32.800 32.500 -0.399 0.000 0.833 27 K HN 0.258 nan 8.250 nan 0.000 0.517 28 L N 0.369 121.547 121.223 -0.075 0.000 2.445 28 L HA 0.089 4.429 4.340 -0.000 0.000 0.207 28 L C 0.571 177.415 176.870 -0.045 0.000 1.053 28 L CA 0.018 54.838 54.840 -0.033 0.000 0.841 28 L CB 0.468 42.553 42.059 0.043 0.000 1.074 28 L HN -0.161 nan 8.230 nan 0.000 0.479 29 V N 1.654 121.543 119.914 -0.041 0.000 2.409 29 V HA 0.273 4.393 4.120 -0.000 0.000 0.270 29 V C 1.073 177.141 176.094 -0.044 0.000 1.019 29 V CA 1.239 63.517 62.300 -0.038 0.000 1.066 29 V CB -0.205 31.600 31.823 -0.031 0.000 1.021 29 V HN 0.670 nan 8.190 nan 0.000 0.476 30 G N 3.715 112.488 108.800 -0.045 0.000 2.617 30 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.197 30 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.197 30 G C 0.167 175.038 174.900 -0.049 0.000 1.017 30 G CA -0.173 44.904 45.100 -0.037 0.000 0.713 30 G HN 0.617 nan 8.290 nan 0.000 0.481 31 V N 3.030 122.903 119.914 -0.068 0.000 3.061 31 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 31 V C 0.674 176.705 176.094 -0.104 0.000 1.118 31 V CA 1.409 63.659 62.300 -0.082 0.000 1.231 31 V CB 1.116 32.878 31.823 -0.102 0.000 0.956 31 V HN 0.828 nan 8.190 nan 0.000 0.499 32 E N 2.448 122.582 120.200 -0.110 0.000 2.458 32 E HA 0.788 5.138 4.350 -0.000 0.000 0.278 32 E C -1.204 175.292 176.600 -0.175 0.000 1.004 32 E CA -1.137 55.153 56.400 -0.184 0.000 0.823 32 E CB 2.341 31.954 29.700 -0.145 0.000 1.396 32 E HN 0.676 nan 8.360 nan 0.000 0.463 33 A N 0.645 123.298 122.820 -0.278 0.000 2.586 33 A HA 0.739 5.059 4.320 -0.000 0.000 0.320 33 A C 0.235 177.755 177.584 -0.106 0.000 1.281 33 A CA 0.183 52.116 52.037 -0.174 0.000 0.775 33 A CB 0.256 19.147 19.000 -0.181 0.000 1.122 33 A HN 1.271 nan 8.150 nan 0.000 0.470 34 G N 0.227 109.076 108.800 0.082 0.000 2.318 34 G HA2 0.239 4.199 3.960 -0.000 0.000 0.367 34 G HA3 0.239 4.199 3.960 -0.000 0.000 0.367 34 G C 0.692 175.810 174.900 0.365 0.000 1.260 34 G CA 0.406 45.673 45.100 0.279 0.000 1.055 34 G HN 1.551 nan 8.290 nan 0.000 0.484 35 S N -2.324 113.491 115.700 0.193 0.000 2.545 35 S HA 0.486 4.956 4.470 -0.000 0.000 0.232 35 S C 1.523 175.851 174.600 -0.452 0.000 1.070 35 S CA 1.917 60.096 58.200 -0.035 0.000 0.923 35 S CB 0.224 63.395 63.200 -0.048 0.000 0.806 35 S HN 2.193 nan 8.310 nan 0.000 0.506 36 V N -0.645 118.656 119.914 -1.023 0.000 0.384 36 V HA -0.109 4.011 4.120 -0.000 0.000 0.092 36 V C -0.898 174.982 176.094 -0.357 0.000 2.743 36 V CA 0.994 62.573 62.300 -1.201 0.000 3.815 36 V CB -1.022 30.438 31.823 -0.605 0.000 1.069 36 V HN 0.371 nan 8.190 nan 0.000 1.126 37 K N 2.477 122.746 120.400 -0.218 0.000 2.265 37 K HA 0.586 4.906 4.320 -0.000 0.000 0.242 37 K C -0.833 175.753 176.600 -0.023 0.000 1.137 37 K CA 0.171 56.404 56.287 -0.091 0.000 1.082 37 K CB 0.203 32.651 32.500 -0.087 0.000 1.731 37 K HN 0.446 nan 8.250 nan 0.000 0.392 38 D N 0.012 120.458 120.400 0.077 0.000 2.609 38 D HA 0.100 4.740 4.640 -0.000 0.000 0.239 38 D C 0.290 176.693 176.300 0.173 0.000 1.229 38 D CA -0.597 53.457 54.000 0.090 0.000 0.808 38 D CB 1.570 42.408 40.800 0.063 0.000 1.448 38 D HN -0.017 nan 8.370 nan 0.000 0.433 39 K N 0.225 120.695 120.400 0.116 0.000 2.211 39 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 39 K C 0.289 176.981 176.600 0.153 0.000 1.047 39 K CA 1.118 57.483 56.287 0.129 0.000 0.935 39 K CB 0.180 32.726 32.500 0.076 0.000 0.728 39 K HN 0.082 nan 8.250 nan 0.000 0.452 40 K N 0.009 120.473 120.400 0.106 0.000 2.541 40 K HA 0.314 4.634 4.320 -0.000 0.000 0.250 40 K C -1.697 174.929 176.600 0.044 0.000 0.950 40 K CA -0.761 55.568 56.287 0.068 0.000 0.805 40 K CB 1.823 34.360 32.500 0.061 0.000 1.166 40 K HN -0.135 nan 8.250 nan 0.000 0.430 41 Y N 0.916 121.036 120.300 -0.300 0.000 2.624 41 Y HA 0.647 5.197 4.550 -0.000 0.000 0.334 41 Y C -2.018 173.700 175.900 -0.303 0.000 1.155 41 Y CA -0.588 57.299 58.100 -0.356 0.000 1.046 41 Y CB 2.100 40.205 38.460 -0.592 0.000 1.316 41 Y HN 0.717 nan 8.280 nan 0.000 0.457 42 A N 3.823 126.077 122.820 -0.944 0.000 2.605 42 A HA 0.769 5.089 4.320 -0.000 0.000 0.294 42 A C -1.953 175.131 177.584 -0.832 0.000 1.062 42 A CA -0.672 50.954 52.037 -0.685 0.000 0.682 42 A CB 1.726 20.613 19.000 -0.188 0.000 1.278 42 A HN 0.834 nan 8.150 nan 0.000 0.410 43 K N 0.696 120.796 120.400 -0.500 0.000 2.536 43 K HA 0.758 5.078 4.320 -0.000 0.000 0.269 43 K C -1.521 174.972 176.600 -0.178 0.000 0.965 43 K CA -0.763 55.328 56.287 -0.328 0.000 0.860 43 K CB 1.575 33.933 32.500 -0.236 0.000 1.423 43 K HN 0.461 nan 8.250 nan 0.000 0.438 44 I N 3.084 123.580 120.570 -0.123 0.000 2.308 44 I HA 0.072 4.242 4.170 -0.000 0.000 0.293 44 I C 1.245 177.331 176.117 -0.052 0.000 1.078 44 I CA -0.342 60.913 61.300 -0.075 0.000 1.292 44 I CB 0.967 38.932 38.000 -0.058 0.000 1.423 44 I HN 0.807 nan 8.210 nan 0.000 0.493 45 K N 4.470 124.846 120.400 -0.040 0.000 2.062 45 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 45 K C 0.452 177.046 176.600 -0.009 0.000 1.051 45 K CA 1.063 57.338 56.287 -0.020 0.000 0.941 45 K CB 0.335 32.829 32.500 -0.011 0.000 0.719 45 K HN 0.796 nan 8.250 nan 0.000 0.440 46 S N -1.865 113.833 115.700 -0.003 0.000 2.636 46 S HA 0.317 4.787 4.470 -0.000 0.000 0.268 46 S C -1.086 173.518 174.600 0.006 0.000 1.159 46 S CA -1.196 57.006 58.200 0.003 0.000 0.815 46 S CB 1.874 65.081 63.200 0.011 0.000 1.130 46 S HN -0.165 nan 8.310 nan 0.000 0.471 47 V N 3.092 123.009 119.914 0.006 0.000 2.294 47 V HA 0.373 4.493 4.120 -0.000 0.000 0.272 47 V C 1.580 177.676 176.094 0.004 0.000 1.027 47 V CA 0.168 62.470 62.300 0.003 0.000 0.823 47 V CB 0.310 32.134 31.823 0.001 0.000 1.030 47 V HN 1.112 nan 8.190 nan 0.000 0.457 48 S N 3.433 119.139 115.700 0.010 0.000 2.383 48 S HA -0.008 4.462 4.470 -0.000 0.000 0.227 48 S C 0.751 175.351 174.600 0.000 0.000 1.026 48 S CA 0.666 58.876 58.200 0.015 0.000 0.981 48 S CB -0.020 63.202 63.200 0.035 0.000 0.818 48 S HN 1.144 nan 8.310 nan 0.000 0.472 49 S N -0.411 115.278 115.700 -0.019 0.000 2.580 49 S HA 0.657 5.127 4.470 -0.000 0.000 0.281 49 S C -1.401 173.157 174.600 -0.070 0.000 1.129 49 S CA -1.167 57.014 58.200 -0.032 0.000 0.862 49 S CB 0.620 63.807 63.200 -0.022 0.000 1.090 49 S HN 0.347 nan 8.310 nan 0.000 0.451 50 I N 1.510 122.039 120.570 -0.069 0.000 2.512 50 I HA 0.538 4.708 4.170 -0.000 0.000 0.287 50 I C -0.806 175.274 176.117 -0.062 0.000 1.069 50 I CA -0.414 60.820 61.300 -0.110 0.000 1.056 50 I CB 2.119 40.047 38.000 -0.120 0.000 1.229 50 I HN 0.775 nan 8.210 nan 0.000 0.429 51 E N 3.902 124.063 120.200 -0.065 0.000 2.408 51 E HA 0.851 5.201 4.350 -0.000 0.000 0.275 51 E C -0.407 176.186 176.600 -0.010 0.000 0.935 51 E CA -1.032 55.353 56.400 -0.024 0.000 0.775 51 E CB 3.173 32.861 29.700 -0.020 0.000 1.277 51 E HN 0.821 nan 8.360 nan 0.000 0.455 52 G N 1.226 110.039 108.800 0.022 0.000 2.315 52 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.296 52 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.296 52 G C -1.812 173.135 174.900 0.077 0.000 1.289 52 G CA -0.962 44.167 45.100 0.048 0.000 0.996 52 G HN 0.452 nan 8.290 nan 0.000 0.487 53 D N -0.728 119.736 120.400 0.107 0.000 2.163 53 D HA 0.538 5.178 4.640 -0.000 0.000 0.248 53 D C -0.650 175.767 176.300 0.195 0.000 1.035 53 D CA 0.112 54.183 54.000 0.119 0.000 0.872 53 D CB 1.882 42.738 40.800 0.093 0.000 1.183 53 D HN 0.709 nan 8.370 nan 0.000 0.445 54 C N 3.103 122.514 119.300 0.184 0.000 3.362 54 C HA 0.268 4.728 4.460 -0.000 0.000 0.276 54 C C -0.878 174.203 174.990 0.152 0.000 1.102 54 C CA -0.333 58.838 59.018 0.256 0.000 1.361 54 C CB -0.753 27.155 27.740 0.279 0.000 1.822 54 C HN 0.537 nan 8.230 nan 0.000 0.538 55 E N 2.166 122.441 120.200 0.125 0.000 2.312 55 E HA 0.649 4.999 4.350 -0.000 0.000 0.267 55 E C -1.145 175.470 176.600 0.025 0.000 0.894 55 E CA -0.769 55.654 56.400 0.039 0.000 0.773 55 E CB 2.469 32.180 29.700 0.019 0.000 1.241 55 E HN 0.340 nan 8.360 nan 0.000 0.432 56 V N 2.774 122.672 119.914 -0.027 0.000 2.384 56 V HA 0.393 4.513 4.120 -0.000 0.000 0.287 56 V C -0.455 175.619 176.094 -0.034 0.000 1.020 56 V CA -0.885 61.398 62.300 -0.028 0.000 0.850 56 V CB 1.018 32.813 31.823 -0.046 0.000 0.987 56 V HN 0.595 nan 8.190 nan 0.000 0.436 57 N N 3.454 122.133 118.700 -0.035 0.000 2.240 57 N HA 0.398 5.138 4.740 -0.000 0.000 0.302 57 N C -0.963 174.524 175.510 -0.039 0.000 1.106 57 N CA -0.674 52.353 53.050 -0.038 0.000 0.778 57 N CB 2.735 41.196 38.487 -0.043 0.000 1.431 57 N HN 0.630 nan 8.380 nan 0.000 0.479 58 Q N 1.634 121.414 119.800 -0.033 0.000 2.509 58 Q HA 0.325 4.665 4.340 -0.000 0.000 0.230 58 Q C -0.507 175.475 176.000 -0.031 0.000 1.089 58 Q CA -0.426 55.358 55.803 -0.031 0.000 0.901 58 Q CB 0.869 29.592 28.738 -0.026 0.000 1.208 58 Q HN 0.150 nan 8.270 nan 0.000 0.529 59 R N 1.046 121.524 120.500 -0.037 0.000 2.782 59 R HA 0.372 4.712 4.340 -0.000 0.000 0.258 59 R C 0.538 176.819 176.300 -0.031 0.000 1.055 59 R CA -0.419 55.660 56.100 -0.035 0.000 1.065 59 R CB 0.668 30.941 30.300 -0.045 0.000 1.172 59 R HN 0.447 nan 8.270 nan 0.000 0.510 60 K N -0.429 119.955 120.400 -0.027 0.000 8.153 60 K HA -0.281 4.039 4.320 -0.000 0.000 0.389 60 K C 0.366 176.954 176.600 -0.020 0.000 0.556 60 K CA 2.084 58.358 56.287 -0.022 0.000 1.356 60 K CB -1.408 31.078 32.500 -0.023 0.000 0.798 60 K HN 0.767 nan 8.250 nan 0.000 1.027 61 G N 1.504 110.292 108.800 -0.020 0.000 5.233 61 G HA2 0.406 4.366 3.960 -0.000 0.000 0.203 61 G HA3 0.406 4.366 3.960 -0.000 0.000 0.203 61 G C -0.815 174.074 174.900 -0.018 0.000 0.734 61 G CA -0.236 44.854 45.100 -0.017 0.000 0.662 61 G HN 0.215 nan 8.290 nan 0.000 0.468 62 K N -1.087 119.300 120.400 -0.022 0.000 2.308 62 K HA 0.735 5.055 4.320 -0.000 0.000 0.268 62 K C -1.405 175.179 176.600 -0.026 0.000 0.992 62 K CA -0.962 55.311 56.287 -0.022 0.000 0.836 62 K CB 2.094 34.580 32.500 -0.023 0.000 1.507 62 K HN -0.040 nan 8.250 nan 0.000 0.394 63 V N 2.537 122.435 119.914 -0.027 0.000 2.439 63 V HA 0.363 4.483 4.120 -0.000 0.000 0.277 63 V C -0.421 175.656 176.094 -0.030 0.000 1.008 63 V CA -0.665 61.618 62.300 -0.030 0.000 0.846 63 V CB 0.459 32.264 31.823 -0.029 0.000 1.031 63 V HN 0.670 nan 8.190 nan 0.000 0.441 64 I N 0.520 121.066 120.570 -0.040 0.000 3.436 64 I HA 0.989 5.159 4.170 -0.000 0.000 0.296 64 I C -0.220 175.870 176.117 -0.044 0.000 1.143 64 I CA -0.673 60.599 61.300 -0.046 0.000 1.009 64 I CB 2.454 40.404 38.000 -0.084 0.000 1.301 64 I HN 0.457 nan 8.210 nan 0.000 0.503 65 S N 1.221 116.891 115.700 -0.050 0.000 2.543 65 S HA 0.597 5.067 4.470 -0.000 0.000 0.271 65 S C -0.856 173.629 174.600 -0.191 0.000 1.148 65 S CA -0.648 57.550 58.200 -0.004 0.000 0.914 65 S CB 1.354 64.677 63.200 0.204 0.000 1.096 65 S HN 0.643 nan 8.310 nan 0.000 0.471 66 L N 5.196 126.260 121.223 -0.264 0.000 3.100 66 L HA 0.449 4.789 4.340 -0.000 0.000 0.259 66 L C -0.258 176.565 176.870 -0.079 0.000 1.316 66 L CA -0.660 53.794 54.840 -0.645 0.000 0.992 66 L CB -0.375 41.267 42.059 -0.696 0.000 1.390 66 L HN 0.677 nan 8.230 nan 0.000 0.550 67 F N -1.613 118.487 119.950 0.250 0.000 2.563 67 F HA 0.319 4.846 4.527 -0.000 0.000 0.363 67 F C 0.316 176.319 175.800 0.339 0.000 1.123 67 F CA -0.461 57.712 58.000 0.288 0.000 1.307 67 F CB 0.274 39.486 39.000 0.354 0.000 1.115 67 F HN 0.074 nan 8.300 nan 0.000 0.592 68 D N 5.234 125.879 120.400 0.407 0.000 2.479 68 D HA 0.369 5.009 4.640 -0.000 0.000 0.246 68 D C -1.615 174.799 176.300 0.191 0.000 1.336 68 D CA -0.272 53.879 54.000 0.251 0.000 0.967 68 D CB 1.192 42.086 40.800 0.156 0.000 1.275 68 D HN 0.658 nan 8.370 nan 0.000 0.577 69 L N 2.576 123.886 121.223 0.144 0.000 2.362 69 L HA 0.487 4.827 4.340 -0.000 0.000 0.271 69 L C 0.001 176.788 176.870 -0.139 0.000 1.002 69 L CA -0.912 53.920 54.840 -0.015 0.000 0.818 69 L CB 2.610 44.611 42.059 -0.096 0.000 1.298 69 L HN 0.142 nan 8.230 nan 0.000 0.420 70 K N 3.607 123.918 120.400 -0.148 0.000 2.235 70 K HA 0.653 4.973 4.320 -0.000 0.000 0.266 70 K C -1.299 175.161 176.600 -0.233 0.000 0.980 70 K CA -0.429 55.755 56.287 -0.173 0.000 0.849 70 K CB 1.225 33.664 32.500 -0.101 0.000 1.098 70 K HN 0.506 nan 8.250 nan 0.000 0.445 71 I N 2.612 123.001 120.570 -0.302 0.000 2.569 71 I HA 0.311 4.481 4.170 -0.000 0.000 0.296 71 I C -0.598 175.419 176.117 -0.167 0.000 1.028 71 I CA -0.891 60.228 61.300 -0.302 0.000 1.082 71 I CB 2.490 40.194 38.000 -0.493 0.000 1.264 71 I HN 0.559 nan 8.210 nan 0.000 0.429 72 T N 4.784 119.275 114.554 -0.106 0.000 2.937 72 T HA 0.497 4.847 4.350 -0.000 0.000 0.297 72 T C -0.541 174.153 174.700 -0.010 0.000 0.991 72 T CA -0.557 61.521 62.100 -0.038 0.000 0.990 72 T CB 1.778 70.634 68.868 -0.020 0.000 0.991 72 T HN 0.424 nan 8.240 nan 0.000 0.440 73 V N 1.811 121.734 119.914 0.016 0.000 2.815 73 V HA 0.784 4.904 4.120 -0.000 0.000 0.314 73 V C -0.802 175.305 176.094 0.021 0.000 1.064 73 V CA -1.189 61.122 62.300 0.019 0.000 0.952 73 V CB 1.638 33.475 31.823 0.023 0.000 1.020 73 V HN 0.774 nan 8.190 nan 0.000 0.439 74 L N 4.317 125.552 121.223 0.020 0.000 2.307 74 L HA 0.695 5.035 4.340 -0.000 0.000 0.284 74 L C -0.230 176.627 176.870 -0.020 0.000 1.023 74 L CA -0.581 54.272 54.840 0.021 0.000 0.810 74 L CB 1.644 43.749 42.059 0.076 0.000 1.231 74 L HN 0.809 nan 8.230 nan 0.000 0.423 75 I N -1.068 119.465 120.570 -0.063 0.000 2.957 75 I HA 0.688 4.858 4.170 -0.000 0.000 0.310 75 I C -0.654 175.400 176.117 -0.104 0.000 1.063 75 I CA -0.687 60.568 61.300 -0.076 0.000 1.033 75 I CB 2.364 40.330 38.000 -0.056 0.000 1.230 75 I HN 0.575 nan 8.210 nan 0.000 0.447 76 E N 1.029 121.119 120.200 -0.183 0.000 2.458 76 E HA 0.844 5.194 4.350 -0.000 0.000 0.250 76 E C -0.739 175.476 176.600 -0.641 0.000 0.883 76 E CA -1.179 55.024 56.400 -0.328 0.000 0.868 76 E CB 2.309 31.898 29.700 -0.185 0.000 1.593 76 E HN 1.111 nan 8.360 nan 0.000 0.410 77 G N 0.563 108.916 108.800 -0.745 0.000 2.339 77 G HA2 0.133 4.093 3.960 -0.000 0.000 0.381 77 G HA3 0.133 4.093 3.960 -0.000 0.000 0.381 77 G C -1.765 172.667 174.900 -0.781 0.000 1.400 77 G CA -0.899 43.734 45.100 -0.778 0.000 1.002 77 G HN 0.612 nan 8.290 nan 0.000 0.633 78 H N -1.739 117.205 119.070 -0.210 0.000 2.768 78 H HA 0.843 5.399 4.556 -0.000 0.000 0.371 78 H C -1.112 174.324 175.328 0.179 0.000 1.151 78 H CA -0.988 55.053 56.048 -0.010 0.000 1.165 78 H CB 1.843 31.611 29.762 0.010 0.000 1.722 78 H HN 0.595 nan 8.280 nan 0.000 0.543 79 V N 1.821 121.929 119.914 0.323 0.000 3.046 79 V HA 0.159 4.279 4.120 -0.000 0.000 0.316 79 V C -0.411 175.795 176.094 0.187 0.000 1.104 79 V CA -0.778 61.664 62.300 0.237 0.000 1.006 79 V CB 2.082 34.032 31.823 0.212 0.000 1.058 79 V HN 0.984 nan 8.190 nan 0.000 0.440 80 D N 0.864 121.343 120.400 0.131 0.000 2.229 80 D HA 0.520 5.160 4.640 -0.000 0.000 0.249 80 D C -0.193 176.148 176.300 0.068 0.000 1.027 80 D CA -0.365 53.693 54.000 0.096 0.000 0.923 80 D CB 1.835 42.682 40.800 0.079 0.000 1.174 80 D HN 0.438 nan 8.370 nan 0.000 0.443 81 S N -0.091 115.641 115.700 0.054 0.000 2.747 81 S HA 0.272 4.742 4.470 -0.000 0.000 0.300 81 S C 0.972 175.590 174.600 0.030 0.000 1.121 81 S CA -0.758 57.467 58.200 0.040 0.000 0.995 81 S CB 1.005 64.227 63.200 0.038 0.000 1.113 81 S HN 0.438 nan 8.310 nan 0.000 0.547 82 K N 0.423 120.837 120.400 0.023 0.000 2.211 82 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 82 K C 1.009 177.618 176.600 0.016 0.000 1.047 82 K CA 1.955 58.252 56.287 0.018 0.000 0.935 82 K CB -0.297 32.211 32.500 0.014 0.000 0.728 82 K HN 0.541 nan 8.250 nan 0.000 0.452 83 D N -0.735 119.675 120.400 0.017 0.000 2.106 83 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 83 D C 1.465 177.773 176.300 0.014 0.000 0.988 83 D CA 1.965 55.974 54.000 0.014 0.000 0.845 83 D CB -0.126 40.683 40.800 0.015 0.000 0.990 83 D HN 0.380 nan 8.370 nan 0.000 0.448 84 G N -1.353 107.457 108.800 0.017 0.000 3.288 84 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.219 84 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.219 84 G C 0.227 175.136 174.900 0.015 0.000 0.944 84 G CA 0.340 45.449 45.100 0.016 0.000 0.854 84 G HN 0.516 nan 8.290 nan 0.000 0.632 85 S N -0.040 115.670 115.700 0.017 0.000 2.681 85 S HA 0.848 5.318 4.470 -0.000 0.000 0.270 85 S C 0.224 174.841 174.600 0.028 0.000 1.209 85 S CA 0.237 58.445 58.200 0.013 0.000 0.988 85 S CB 2.174 65.381 63.200 0.012 0.000 1.006 85 S HN 1.716 nan 8.310 nan 0.000 0.558 86 A N 1.071 123.904 122.820 0.021 0.000 2.330 86 A HA 0.659 4.979 4.320 -0.000 0.000 0.313 86 A C -0.432 177.187 177.584 0.059 0.000 1.124 86 A CA -1.098 50.970 52.037 0.052 0.000 0.774 86 A CB 0.464 19.467 19.000 0.005 0.000 1.198 86 A HN 1.153 nan 8.150 nan 0.000 0.465 87 L N 0.965 122.252 121.223 0.106 0.000 2.318 87 L HA 0.638 4.978 4.340 -0.000 0.000 0.277 87 L C -2.931 174.037 176.870 0.164 0.000 1.008 87 L CA -2.062 52.842 54.840 0.107 0.000 0.846 87 L CB 1.221 43.338 42.059 0.097 0.000 1.220 87 L HN 0.222 nan 8.230 nan 0.000 0.423 88 P HA 0.308 nan 4.420 nan 0.000 0.272 88 P C -1.003 176.373 177.300 0.127 0.000 1.223 88 P CA 0.124 63.278 63.100 0.091 0.000 0.784 88 P CB 0.546 32.267 31.700 0.034 0.000 0.923 89 F N -1.476 118.511 119.950 0.061 0.000 2.629 89 F HA 0.724 5.251 4.527 -0.000 0.000 0.316 89 F C -0.728 175.077 175.800 0.008 0.000 1.081 89 F CA -1.121 56.898 58.000 0.032 0.000 0.954 89 F CB 1.538 40.539 39.000 0.001 0.000 1.337 89 F HN 0.185 nan 8.300 nan 0.000 0.474 90 E N 0.160 120.541 120.200 0.301 0.000 2.369 90 E HA 0.730 5.080 4.350 -0.000 0.000 0.270 90 E C -0.678 175.830 176.600 -0.155 0.000 0.909 90 E CA -1.222 55.257 56.400 0.133 0.000 0.775 90 E CB 2.612 32.454 29.700 0.238 0.000 1.270 90 E HN 1.124 nan 8.360 nan 0.000 0.445 91 G N 0.242 108.654 108.800 -0.647 0.000 2.341 91 G HA2 0.441 4.401 3.960 -0.000 0.000 0.299 91 G HA3 0.441 4.401 3.960 -0.000 0.000 0.299 91 G C -1.426 172.941 174.900 -0.888 0.000 1.274 91 G CA -0.243 43.914 45.100 -1.572 0.000 0.853 91 G HN 0.557 nan 8.290 nan 0.000 0.493 92 S N -1.395 113.957 115.700 -0.580 0.000 2.588 92 S HA 0.829 5.299 4.470 -0.000 0.000 0.275 92 S C -1.077 173.479 174.600 -0.073 0.000 1.130 92 S CA -0.809 57.299 58.200 -0.154 0.000 0.855 92 S CB 1.973 65.207 63.200 0.057 0.000 1.116 92 S HN 0.802 nan 8.310 nan 0.000 0.472 93 I N 1.917 122.487 120.570 -0.001 0.000 2.509 93 I HA 0.463 4.633 4.170 -0.000 0.000 0.293 93 I C -0.385 175.771 176.117 0.066 0.000 1.020 93 I CA -0.591 60.741 61.300 0.053 0.000 1.088 93 I CB 1.930 39.991 38.000 0.101 0.000 1.267 93 I HN 0.780 nan 8.210 nan 0.000 0.430 94 N N 5.455 124.192 118.700 0.062 0.000 2.342 94 N HA 0.482 5.222 4.740 -0.000 0.000 0.293 94 N C -1.698 173.788 175.510 -0.040 0.000 1.026 94 N CA -0.401 52.656 53.050 0.011 0.000 0.857 94 N CB 2.261 40.751 38.487 0.004 0.000 1.256 94 N HN 0.268 nan 8.380 nan 0.000 0.484 95 V N 6.037 125.878 119.914 -0.121 0.000 2.313 95 V HA 0.325 4.445 4.120 -0.000 0.000 0.278 95 V C -1.342 174.608 176.094 -0.240 0.000 1.017 95 V CA -1.335 60.801 62.300 -0.273 0.000 0.823 95 V CB 1.358 32.936 31.823 -0.408 0.000 1.010 95 V HN 0.685 nan 8.190 nan 0.000 0.443 96 P HA -0.040 nan 4.420 nan 0.000 0.225 96 P C 0.333 177.554 177.300 -0.132 0.000 1.156 96 P CA 0.855 63.876 63.100 -0.132 0.000 0.787 96 P CB 0.996 32.641 31.700 -0.090 0.000 0.802 97 E N -0.176 119.932 120.200 -0.154 0.000 2.317 97 E HA 0.347 4.697 4.350 -0.000 0.000 0.270 97 E C -1.788 174.782 176.600 -0.050 0.000 0.899 97 E CA -0.491 55.850 56.400 -0.098 0.000 0.814 97 E CB 2.154 31.815 29.700 -0.065 0.000 1.296 97 E HN -0.315 nan 8.360 nan 0.000 0.404 98 V N 3.325 123.195 119.914 -0.073 0.000 2.326 98 V HA 0.747 4.867 4.120 -0.000 0.000 0.281 98 V C -0.250 176.039 176.094 0.326 0.000 1.015 98 V CA -0.255 62.070 62.300 0.041 0.000 0.823 98 V CB 0.947 32.503 31.823 -0.445 0.000 1.009 98 V HN 0.695 nan 8.190 nan 0.000 0.436 99 A N 3.709 126.722 122.820 0.321 0.000 2.469 99 A HA 0.769 5.089 4.320 -0.000 0.000 0.299 99 A C 0.436 177.830 177.584 -0.316 0.000 1.098 99 A CA -0.648 51.425 52.037 0.061 0.000 0.737 99 A CB 1.010 19.876 19.000 -0.224 0.000 1.312 99 A HN 0.887 nan 8.150 nan 0.000 0.414 100 F N 0.737 120.016 119.950 -1.118 0.000 2.176 100 F HA -0.243 4.284 4.527 -0.000 0.000 0.301 100 F C 1.228 176.878 175.800 -0.250 0.000 1.071 100 F CA 2.043 59.502 58.000 -0.903 0.000 1.289 100 F CB -0.335 38.142 39.000 -0.872 0.000 1.028 100 F HN 0.490 nan 8.300 nan 0.000 0.494 101 D N -0.527 119.102 120.400 -1.285 0.000 2.398 101 D HA 0.085 4.725 4.640 -0.000 0.000 0.210 101 D C 0.173 176.220 176.300 -0.422 0.000 1.094 101 D CA -0.026 53.519 54.000 -0.758 0.000 0.839 101 D CB -0.370 39.842 40.800 -0.981 0.000 0.963 101 D HN 0.232 nan 8.370 nan 0.000 0.506 102 S N 0.851 116.346 115.700 -0.341 0.000 2.549 102 S HA 0.081 4.551 4.470 -0.000 0.000 0.286 102 S C 0.136 174.578 174.600 -0.262 0.000 1.314 102 S CA -0.035 57.989 58.200 -0.293 0.000 1.062 102 S CB 1.298 64.377 63.200 -0.201 0.000 0.865 102 S HN 0.252 nan 8.310 nan 0.000 0.498 103 E N 0.809 120.818 120.200 -0.317 0.000 2.222 103 E HA 0.560 4.910 4.350 -0.000 0.000 0.272 103 E C 1.014 177.442 176.600 -0.287 0.000 0.982 103 E CA -0.291 55.989 56.400 -0.201 0.000 0.842 103 E CB 0.950 30.570 29.700 -0.135 0.000 1.144 103 E HN 0.608 nan 8.360 nan 0.000 0.397 104 A N 1.656 124.428 122.820 -0.081 0.000 1.954 104 A HA -0.284 4.036 4.320 -0.000 0.000 0.222 104 A C 1.899 179.488 177.584 0.007 0.000 1.199 104 A CA 2.677 54.740 52.037 0.044 0.000 0.657 104 A CB -0.909 18.158 19.000 0.111 0.000 0.823 104 A HN 0.589 nan 8.150 nan 0.000 0.463 105 S N -1.620 114.055 115.700 -0.042 0.000 2.593 105 S HA 0.130 4.600 4.470 -0.000 0.000 0.217 105 S C 1.617 176.175 174.600 -0.070 0.000 0.966 105 S CA 0.835 59.037 58.200 0.002 0.000 0.914 105 S CB -0.030 63.176 63.200 0.011 0.000 0.776 105 S HN 0.422 nan 8.310 nan 0.000 0.523 106 S N 0.900 116.446 115.700 -0.256 0.000 2.357 106 S HA 0.106 4.576 4.470 -0.000 0.000 0.221 106 S C 0.173 174.656 174.600 -0.196 0.000 1.031 106 S CA 0.200 58.241 58.200 -0.265 0.000 0.982 106 S CB -0.551 62.429 63.200 -0.366 0.000 0.853 106 S HN 0.711 nan 8.310 nan 0.000 0.458 107 Y N 2.436 122.730 120.300 -0.010 0.000 2.904 107 Y HA 0.011 4.561 4.550 -0.000 0.000 0.336 107 Y C 1.009 176.776 175.900 -0.221 0.000 1.263 107 Y CA -0.148 57.860 58.100 -0.154 0.000 1.547 107 Y CB 0.168 38.566 38.460 -0.102 0.000 1.272 107 Y HN 0.142 nan 8.280 nan 0.000 0.596 108 Q N 3.194 122.872 119.800 -0.203 0.000 2.312 108 Q HA 0.410 4.750 4.340 -0.000 0.000 0.263 108 Q C -1.449 174.322 176.000 -0.381 0.000 0.995 108 Q CA -0.782 54.930 55.803 -0.152 0.000 0.853 108 Q CB 1.906 30.599 28.738 -0.075 0.000 1.300 108 Q HN 0.585 nan 8.270 nan 0.000 0.448 109 F N 1.243 121.235 119.950 0.071 0.000 2.427 109 F HA 0.182 4.709 4.527 -0.000 0.000 0.348 109 F C 0.395 176.208 175.800 0.022 0.000 1.125 109 F CA -0.907 57.124 58.000 0.051 0.000 0.989 109 F CB 1.379 40.412 39.000 0.056 0.000 1.165 109 F HN 0.250 nan 8.300 nan 0.000 0.442 110 D N 5.327 125.805 120.400 0.130 0.000 2.485 110 D HA 0.327 4.967 4.640 -0.000 0.000 0.221 110 D C -0.258 176.086 176.300 0.073 0.000 1.112 110 D CA -0.089 53.956 54.000 0.075 0.000 0.911 110 D CB 0.340 41.159 40.800 0.031 0.000 1.019 110 D HN 0.354 nan 8.370 nan 0.000 0.516 111 I N 1.608 122.215 120.570 0.061 0.000 2.472 111 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 111 I C 0.411 176.515 176.117 -0.022 0.000 1.016 111 I CA -0.314 60.994 61.300 0.013 0.000 1.348 111 I CB 1.390 39.381 38.000 -0.015 0.000 1.417 111 I HN 0.137 nan 8.210 nan 0.000 0.521 112 S N 6.137 121.798 115.700 -0.064 0.000 2.538 112 S HA 0.586 5.056 4.470 -0.000 0.000 0.288 112 S C -0.660 173.826 174.600 -0.190 0.000 1.108 112 S CA -0.533 57.627 58.200 -0.068 0.000 0.971 112 S CB 2.000 65.217 63.200 0.028 0.000 1.041 112 S HN 0.271 nan 8.310 nan 0.000 0.483 113 I N 3.517 124.011 120.570 -0.126 0.000 2.405 113 I HA 0.333 4.503 4.170 -0.000 0.000 0.280 113 I C -0.785 175.361 176.117 0.048 0.000 1.027 113 I CA -0.778 60.425 61.300 -0.161 0.000 1.161 113 I CB 0.141 38.010 38.000 -0.218 0.000 1.300 113 I HN 0.514 nan 8.210 nan 0.000 0.463 114 F N 6.072 126.053 119.950 0.051 0.000 2.604 114 F HA -0.036 4.491 4.527 -0.000 0.000 0.393 114 F C 1.486 177.313 175.800 0.045 0.000 1.043 114 F CA -0.101 57.928 58.000 0.049 0.000 1.227 114 F CB -0.253 38.786 39.000 0.065 0.000 1.016 114 F HN 0.452 nan 8.300 nan 0.000 0.556 115 K N 0.929 121.464 120.400 0.225 0.000 3.451 115 K HA -0.280 4.040 4.320 -0.000 0.000 0.273 115 K C 0.194 176.852 176.600 0.097 0.000 0.944 115 K CA 0.608 56.970 56.287 0.124 0.000 0.734 115 K CB -0.988 31.579 32.500 0.111 0.000 1.437 115 K HN 0.794 nan 8.250 nan 0.000 0.454 116 E N 1.276 121.520 120.200 0.072 0.000 2.418 116 E HA 0.110 4.460 4.350 -0.000 0.000 0.261 116 E C 0.264 176.875 176.600 0.018 0.000 1.070 116 E CA 0.513 56.927 56.400 0.024 0.000 0.931 116 E CB 0.708 30.404 29.700 -0.007 0.000 0.954 116 E HN 0.369 nan 8.360 nan 0.000 0.439 117 T N -0.221 114.335 114.554 0.003 0.000 2.883 117 T HA 0.265 4.615 4.350 -0.000 0.000 0.296 117 T C 0.523 175.219 174.700 -0.007 0.000 1.117 117 T CA -0.658 61.446 62.100 0.007 0.000 1.006 117 T CB 1.556 70.436 68.868 0.021 0.000 1.191 117 T HN 0.259 nan 8.240 nan 0.000 0.508 118 S N 0.267 115.965 115.700 -0.003 0.000 2.474 118 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 118 S C 1.548 176.144 174.600 -0.007 0.000 0.997 118 S CA 0.898 59.093 58.200 -0.008 0.000 0.949 118 S CB -0.384 62.814 63.200 -0.003 0.000 0.766 118 S HN 0.773 nan 8.310 nan 0.000 0.517 119 E N 1.664 121.865 120.200 0.001 0.000 2.072 119 E HA 0.064 4.414 4.350 -0.000 0.000 0.190 119 E C 1.945 178.546 176.600 0.002 0.000 0.982 119 E CA 0.570 56.975 56.400 0.009 0.000 0.803 119 E CB -0.417 29.297 29.700 0.023 0.000 0.755 119 E HN 0.401 nan 8.360 nan 0.000 0.453 120 L N 0.707 121.923 121.223 -0.011 0.000 1.989 120 L HA -0.282 4.058 4.340 -0.000 0.000 0.211 120 L C 2.137 178.957 176.870 -0.084 0.000 1.071 120 L CA 1.408 56.218 54.840 -0.050 0.000 0.749 120 L CB -1.022 40.976 42.059 -0.102 0.000 0.890 120 L HN 0.243 nan 8.230 nan 0.000 0.431 121 S N -0.216 115.436 115.700 -0.080 0.000 2.659 121 S HA -0.452 4.018 4.470 -0.000 0.000 0.489 121 S C 1.579 176.124 174.600 -0.091 0.000 1.066 121 S CA 2.154 60.309 58.200 -0.075 0.000 2.859 121 S CB -1.294 61.881 63.200 -0.042 0.000 2.084 121 S HN 0.519 nan 8.310 nan 0.000 0.507 122 E N 2.563 122.724 120.200 -0.066 0.000 2.501 122 E HA 0.048 4.398 4.350 -0.000 0.000 0.203 122 E C 2.223 178.766 176.600 -0.095 0.000 1.072 122 E CA 0.864 57.228 56.400 -0.059 0.000 0.885 122 E CB -0.819 28.866 29.700 -0.025 0.000 0.813 122 E HN 0.755 nan 8.360 nan 0.000 0.556 123 A N 1.827 124.542 122.820 -0.176 0.000 1.834 123 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 123 A C 2.094 179.512 177.584 -0.276 0.000 1.203 123 A CA 1.622 53.459 52.037 -0.332 0.000 0.621 123 A CB -0.392 18.193 19.000 -0.693 0.000 0.841 123 A HN 0.145 nan 8.150 nan 0.000 0.446 124 K N -0.524 119.721 120.400 -0.260 0.000 2.034 124 K HA -0.171 4.149 4.320 -0.000 0.000 0.214 124 K C -0.417 176.111 176.600 -0.119 0.000 1.051 124 K CA 2.045 58.225 56.287 -0.179 0.000 0.931 124 K CB -1.383 31.035 32.500 -0.138 0.000 0.715 124 K HN 0.336 nan 8.250 nan 0.000 0.446 125 P HA -0.204 nan 4.420 nan 0.000 0.217 125 P C 1.297 178.557 177.300 -0.067 0.000 1.148 125 P CA 0.977 64.036 63.100 -0.068 0.000 0.834 125 P CB 0.052 31.719 31.700 -0.054 0.000 0.783 126 L N -0.859 120.322 121.223 -0.070 0.000 2.056 126 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 126 L C 2.081 178.904 176.870 -0.079 0.000 1.078 126 L CA 1.764 56.570 54.840 -0.058 0.000 0.749 126 L CB -1.158 40.880 42.059 -0.035 0.000 0.901 126 L HN -0.106 nan 8.230 nan 0.000 0.433 127 I N -0.689 119.826 120.570 -0.093 0.000 2.394 127 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 127 I C 2.460 178.490 176.117 -0.145 0.000 1.136 127 I CA 0.930 62.161 61.300 -0.114 0.000 1.425 127 I CB -0.404 37.533 38.000 -0.104 0.000 1.079 127 I HN 0.259 nan 8.210 nan 0.000 0.425 128 R N 0.558 120.985 120.500 -0.122 0.000 2.153 128 R HA -0.042 4.298 4.340 -0.000 0.000 0.218 128 R C 2.235 178.462 176.300 -0.122 0.000 1.072 128 R CA 1.600 57.624 56.100 -0.128 0.000 0.990 128 R CB -0.124 30.130 30.300 -0.076 0.000 0.889 128 R HN 0.434 nan 8.270 nan 0.000 0.452 129 S N -0.538 115.104 115.700 -0.096 0.000 2.505 129 S HA 0.162 4.632 4.470 -0.000 0.000 0.216 129 S C 1.441 175.993 174.600 -0.080 0.000 1.018 129 S CA -0.178 57.976 58.200 -0.077 0.000 0.911 129 S CB 0.550 63.719 63.200 -0.051 0.000 0.818 129 S HN 0.088 nan 8.310 nan 0.000 0.497 130 E N 0.553 120.697 120.200 -0.094 0.000 2.332 130 E HA 0.318 4.668 4.350 -0.000 0.000 0.202 130 E C 1.536 178.064 176.600 -0.121 0.000 0.877 130 E CA 0.192 56.539 56.400 -0.089 0.000 0.979 130 E CB -0.047 29.611 29.700 -0.070 0.000 0.969 130 E HN 0.363 nan 8.360 nan 0.000 0.495 131 L N 0.889 122.019 121.223 -0.156 0.000 2.168 131 L HA 0.112 4.452 4.340 -0.000 0.000 0.203 131 L C 2.089 178.797 176.870 -0.271 0.000 1.078 131 L CA 1.028 55.754 54.840 -0.191 0.000 0.780 131 L CB -0.392 41.556 42.059 -0.184 0.000 0.939 131 L HN 0.013 nan 8.230 nan 0.000 0.451 132 L N 0.771 121.777 121.223 -0.363 0.000 1.976 132 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 132 L C -0.121 176.524 176.870 -0.376 0.000 1.071 132 L CA 1.598 56.066 54.840 -0.619 0.000 0.746 132 L CB -2.406 39.204 42.059 -0.748 0.000 0.890 132 L HN 0.226 nan 8.230 nan 0.000 0.432 133 P HA -0.228 nan 4.420 nan 0.000 0.218 133 P C 1.216 178.466 177.300 -0.083 0.000 1.152 133 P CA 1.738 64.782 63.100 -0.093 0.000 0.857 133 P CB -0.063 31.599 31.700 -0.064 0.000 0.787 134 K N -0.517 119.806 120.400 -0.128 0.000 2.097 134 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 134 K C 2.387 178.878 176.600 -0.182 0.000 1.050 134 K CA 0.924 57.137 56.287 -0.124 0.000 0.938 134 K CB -0.504 31.919 32.500 -0.128 0.000 0.718 134 K HN 0.169 nan 8.250 nan 0.000 0.442 135 L N 0.669 121.739 121.223 -0.255 0.000 2.141 135 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 135 L C 2.464 179.059 176.870 -0.458 0.000 1.094 135 L CA 1.138 55.714 54.840 -0.439 0.000 0.763 135 L CB -0.382 41.517 42.059 -0.268 0.000 0.908 135 L HN 0.168 nan 8.230 nan 0.000 0.437 136 R N 0.246 120.737 120.500 -0.015 0.000 2.070 136 R HA -0.192 4.148 4.340 -0.000 0.000 0.233 136 R C 2.381 178.806 176.300 0.207 0.000 1.137 136 R CA 1.797 58.067 56.100 0.284 0.000 0.945 136 R CB -0.453 30.090 30.300 0.405 0.000 0.845 136 R HN 0.562 nan 8.270 nan 0.000 0.430 137 Q N 0.655 120.510 119.800 0.092 0.000 2.061 137 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 137 Q C 2.143 178.192 176.000 0.082 0.000 0.984 137 Q CA 1.542 57.405 55.803 0.099 0.000 0.846 137 Q CB -0.482 28.284 28.738 0.045 0.000 0.902 137 Q HN 0.358 nan 8.270 nan 0.000 0.421 138 I N 0.190 120.725 120.570 -0.059 0.000 2.163 138 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 138 I C 1.987 178.199 176.117 0.158 0.000 1.085 138 I CA 1.275 62.545 61.300 -0.050 0.000 1.347 138 I CB -0.354 37.495 38.000 -0.251 0.000 1.044 138 I HN 0.115 nan 8.210 nan 0.000 0.408 139 F N 0.709 120.759 119.950 0.168 0.000 2.234 139 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 139 F C 2.676 178.714 175.800 0.397 0.000 1.087 139 F CA 0.813 58.926 58.000 0.188 0.000 1.340 139 F CB -1.065 37.635 39.000 -0.501 0.000 1.031 139 F HN 0.096 nan 8.300 nan 0.000 0.500 140 Q N 0.087 120.224 119.800 0.562 0.000 2.226 140 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 140 Q C 2.146 178.366 176.000 0.366 0.000 0.975 140 Q CA 1.283 57.378 55.803 0.487 0.000 0.866 140 Q CB -0.348 28.611 28.738 0.368 0.000 0.915 140 Q HN 0.440 nan 8.270 nan 0.000 0.440 141 Q N -0.301 119.699 119.800 0.333 0.000 2.089 141 Q HA -0.070 4.270 4.340 -0.000 0.000 0.195 141 Q C 1.672 177.824 176.000 0.255 0.000 0.963 141 Q CA 0.639 56.599 55.803 0.261 0.000 0.834 141 Q CB -0.514 28.363 28.738 0.231 0.000 0.906 141 Q HN 0.238 nan 8.270 nan 0.000 0.452 142 F N 0.590 120.650 119.950 0.182 0.000 2.053 142 F HA -0.314 4.213 4.527 -0.000 0.000 0.295 142 F C 1.829 177.580 175.800 -0.081 0.000 1.102 142 F CA 2.586 60.543 58.000 -0.072 0.000 1.225 142 F CB -1.073 37.927 39.000 0.000 0.000 0.961 142 F HN 0.180 nan 8.300 nan 0.000 0.495 143 G N 0.131 108.893 108.800 -0.063 0.000 2.599 143 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.219 143 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.219 143 G C 1.741 176.574 174.900 -0.113 0.000 1.193 143 G CA 1.506 46.592 45.100 -0.023 0.000 0.778 143 G HN 0.481 nan 8.290 nan 0.000 0.589 144 K N 0.254 120.648 120.400 -0.010 0.000 2.032 144 K HA -0.074 4.246 4.320 -0.000 0.000 0.209 144 K C 2.116 178.657 176.600 -0.099 0.000 1.048 144 K CA 1.362 57.637 56.287 -0.020 0.000 0.927 144 K CB -0.211 32.312 32.500 0.039 0.000 0.712 144 K HN 0.149 nan 8.250 nan 0.000 0.441 145 D N 0.784 121.114 120.400 -0.117 0.000 2.351 145 D HA -0.113 4.527 4.640 -0.000 0.000 0.216 145 D C 1.672 177.805 176.300 -0.277 0.000 0.968 145 D CA 0.635 54.570 54.000 -0.109 0.000 0.899 145 D CB 0.047 40.864 40.800 0.028 0.000 0.907 145 D HN 0.065 nan 8.370 nan 0.000 0.514 146 L N -0.119 120.818 121.223 -0.476 0.000 2.127 146 L HA 0.060 4.400 4.340 -0.000 0.000 0.203 146 L C 1.803 178.453 176.870 -0.366 0.000 1.080 146 L CA 1.052 55.532 54.840 -0.599 0.000 0.768 146 L CB -0.145 41.438 42.059 -0.793 0.000 0.924 146 L HN -0.087 nan 8.230 nan 0.000 0.444 147 L N -0.166 120.920 121.223 -0.230 0.000 2.622 147 L HA 0.079 4.419 4.340 -0.000 0.000 0.233 147 L C 1.703 178.490 176.870 -0.139 0.000 1.156 147 L CA 0.591 55.350 54.840 -0.134 0.000 0.866 147 L CB -0.623 41.400 42.059 -0.060 0.000 0.980 147 L HN 0.358 nan 8.230 nan 0.000 0.448 148 A N -1.655 121.055 122.820 -0.184 0.000 2.508 148 A HA 0.238 4.558 4.320 -0.000 0.000 0.257 148 A C 1.541 178.989 177.584 -0.227 0.000 1.226 148 A CA 0.088 52.033 52.037 -0.152 0.000 0.947 148 A CB 0.057 19.001 19.000 -0.094 0.000 1.079 148 A HN 0.217 nan 8.150 nan 0.000 0.531 149 T N -1.783 112.534 114.554 -0.396 0.000 2.989 149 T HA 0.170 4.520 4.350 -0.000 0.000 0.250 149 T C 0.977 175.200 174.700 -0.795 0.000 0.981 149 T CA 0.418 62.135 62.100 -0.637 0.000 0.980 149 T CB -0.040 68.221 68.868 -1.013 0.000 1.133 149 T HN 0.540 nan 8.240 nan 0.000 0.489 150 H N 0.131 118.987 119.070 -0.356 0.000 2.785 150 H HA 0.451 5.007 4.556 -0.000 0.000 0.268 150 H C 0.677 175.896 175.328 -0.183 0.000 1.153 150 H CA -0.144 55.736 56.048 -0.279 0.000 1.111 150 H CB 0.988 30.547 29.762 -0.338 0.000 1.633 150 H HN 0.276 nan 8.280 nan 0.000 0.576 151 G N 1.080 109.826 108.800 -0.090 0.000 2.938 151 G HA2 0.216 4.176 3.960 -0.000 0.000 0.308 151 G HA3 0.216 4.176 3.960 -0.000 0.000 0.308 151 G C -0.521 174.344 174.900 -0.059 0.000 1.422 151 G CA -0.459 44.604 45.100 -0.061 0.000 1.071 151 G HN 0.221 nan 8.290 nan 0.000 0.530 152 N N 0.000 118.672 118.700 -0.047 0.000 1.763 152 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 152 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 152 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 152 N HN 0.000 nan 8.380 nan 0.000 0.667