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 1nji_1_J DATA FIRST_RESID 1 DATA SEQUENCE KPGAMYRNSS KPAYTRREYI SGIPGKKIAQ FDMGNNGAGP TYPAQVELVV DATA SEQUENCE EKPVQIRHNA LEAARVAANR YVQNSGAAAN YKFRIRKFPF HVIRENKXXX DATA SEQUENCE XXXXXXXXDG MRAPFGKPVG TAARVHGANH IFIAWVNPDP NVEEAWRRAK DATA SEQUENCE MKVTPTINID SSPAGNA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.651 176.600 0.085 0.000 0.988 1 K CA 0.000 56.335 56.287 0.080 0.000 0.838 1 K CB 0.000 32.585 32.500 0.142 0.000 1.064 2 P HA 0.111 nan 4.420 nan 0.000 0.272 2 P C 0.892 178.238 177.300 0.077 0.000 1.223 2 P CA -0.290 62.836 63.100 0.044 0.000 0.784 2 P CB 0.529 32.234 31.700 0.009 0.000 0.923 3 G N 0.989 109.828 108.800 0.066 0.000 2.471 3 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 3 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 3 G C 1.425 176.354 174.900 0.048 0.000 1.125 3 G CA 0.607 45.761 45.100 0.090 0.000 0.775 3 G HN 0.612 nan 8.290 nan 0.000 0.548 4 A N 0.857 123.677 122.820 0.001 0.000 1.997 4 A HA -0.123 4.197 4.320 -0.000 0.000 0.221 4 A C 2.357 179.880 177.584 -0.102 0.000 1.172 4 A CA 1.902 53.916 52.037 -0.039 0.000 0.645 4 A CB -0.350 18.625 19.000 -0.042 0.000 0.813 4 A HN 0.435 nan 8.150 nan 0.000 0.454 5 M N -2.905 116.586 119.600 -0.182 0.000 2.492 5 M HA 0.007 4.487 4.480 -0.000 0.000 0.262 5 M C 0.695 176.588 176.300 -0.678 0.000 1.090 5 M CA 1.126 56.131 55.300 -0.492 0.000 1.110 5 M CB 0.108 32.269 32.600 -0.732 0.000 1.407 5 M HN 0.592 nan 8.290 nan 0.000 0.470 6 Y N -1.649 118.657 120.300 0.009 0.000 2.666 6 Y HA 0.207 4.757 4.550 -0.000 0.000 0.260 6 Y C 1.882 177.795 175.900 0.022 0.000 1.089 6 Y CA -0.597 57.517 58.100 0.024 0.000 1.246 6 Y CB 0.048 38.532 38.460 0.041 0.000 1.353 6 Y HN 0.098 nan 8.280 nan 0.000 0.558 7 R N 0.860 121.432 120.500 0.120 0.000 2.237 7 R HA -0.017 4.323 4.340 -0.000 0.000 0.219 7 R C -0.550 175.767 176.300 0.027 0.000 1.080 7 R CA 0.881 57.020 56.100 0.065 0.000 0.995 7 R CB -0.652 29.667 30.300 0.032 0.000 0.875 7 R HN 0.306 nan 8.270 nan 0.000 0.462 8 N N 0.611 119.323 118.700 0.021 0.000 2.524 8 N HA 0.083 4.822 4.740 -0.000 0.000 0.283 8 N C -0.775 174.732 175.510 -0.005 0.000 1.142 8 N CA -0.364 52.683 53.050 -0.006 0.000 0.984 8 N CB 1.624 40.102 38.487 -0.014 0.000 1.155 8 N HN -0.033 nan 8.380 nan 0.000 0.467 9 S N 0.259 115.935 115.700 -0.040 0.000 2.596 9 S HA 0.007 4.477 4.470 -0.000 0.000 0.248 9 S C 1.162 175.743 174.600 -0.032 0.000 1.162 9 S CA -0.498 57.666 58.200 -0.060 0.000 1.185 9 S CB -0.368 62.766 63.200 -0.111 0.000 0.833 9 S HN 0.669 nan 8.310 nan 0.000 0.472 10 S N 0.410 116.106 115.700 -0.007 0.000 2.528 10 S HA 0.211 4.681 4.470 -0.000 0.000 0.219 10 S C 0.584 175.197 174.600 0.022 0.000 0.985 10 S CA -0.054 58.148 58.200 0.003 0.000 0.914 10 S CB 0.150 63.350 63.200 -0.001 0.000 0.776 10 S HN 0.325 nan 8.310 nan 0.000 0.526 11 K N 1.865 122.292 120.400 0.046 0.000 2.095 11 K HA 0.492 4.812 4.320 -0.000 0.000 0.252 11 K C -2.759 173.906 176.600 0.109 0.000 0.977 11 K CA -2.281 54.056 56.287 0.082 0.000 0.900 11 K CB 0.224 32.799 32.500 0.126 0.000 1.060 11 K HN 0.060 nan 8.250 nan 0.000 0.449 12 P HA -0.044 nan 4.420 nan 0.000 0.268 12 P C -1.152 176.327 177.300 0.300 0.000 1.208 12 P CA -0.077 63.116 63.100 0.156 0.000 0.777 12 P CB 0.449 32.233 31.700 0.139 0.000 0.875 13 A N 2.264 125.239 122.820 0.259 0.000 2.488 13 A HA 0.164 4.484 4.320 -0.000 0.000 0.249 13 A C -0.852 177.033 177.584 0.502 0.000 1.083 13 A CA 0.318 52.587 52.037 0.388 0.000 0.768 13 A CB -0.745 18.375 19.000 0.199 0.000 1.017 13 A HN 0.560 nan 8.150 nan 0.000 0.496 14 Y N 3.074 123.604 120.300 0.384 0.000 2.705 14 Y HA 0.396 4.946 4.550 -0.000 0.000 0.355 14 Y C 0.966 176.877 175.900 0.018 0.000 1.039 14 Y CA -0.129 58.016 58.100 0.074 0.000 1.233 14 Y CB 1.160 39.566 38.460 -0.091 0.000 1.103 14 Y HN 0.717 nan 8.280 nan 0.000 0.624 15 T N -0.687 113.862 114.554 -0.009 0.000 3.087 15 T HA 0.292 4.642 4.350 -0.000 0.000 0.283 15 T C 0.218 174.873 174.700 -0.074 0.000 0.956 15 T CA -0.384 61.694 62.100 -0.036 0.000 0.894 15 T CB 0.041 68.959 68.868 0.083 0.000 1.160 15 T HN 0.226 nan 8.240 nan 0.000 0.532 16 R N 2.756 123.217 120.500 -0.065 0.000 2.351 16 R HA 0.317 4.657 4.340 -0.000 0.000 0.321 16 R C 1.040 177.287 176.300 -0.088 0.000 1.182 16 R CA -0.246 55.846 56.100 -0.014 0.000 1.011 16 R CB -0.151 30.271 30.300 0.203 0.000 1.048 16 R HN 0.445 nan 8.270 nan 0.000 0.490 17 R N 1.675 122.105 120.500 -0.116 0.000 2.293 17 R HA -0.125 4.215 4.340 -0.000 0.000 0.219 17 R C 1.152 177.352 176.300 -0.168 0.000 1.091 17 R CA 0.926 56.952 56.100 -0.123 0.000 1.004 17 R CB 0.240 30.486 30.300 -0.090 0.000 0.865 17 R HN 0.583 nan 8.270 nan 0.000 0.469 18 E N -0.145 119.878 120.200 -0.294 0.000 2.427 18 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 18 E C 0.478 176.733 176.600 -0.576 0.000 1.028 18 E CA 1.006 57.115 56.400 -0.485 0.000 0.864 18 E CB -0.039 29.239 29.700 -0.704 0.000 0.813 18 E HN 0.541 nan 8.360 nan 0.000 0.514 19 Y N 0.147 120.419 120.300 -0.047 0.000 2.563 19 Y HA 0.417 4.966 4.550 -0.000 0.000 0.250 19 Y C 0.686 176.572 175.900 -0.023 0.000 1.126 19 Y CA -0.509 57.576 58.100 -0.026 0.000 1.231 19 Y CB 1.027 39.480 38.460 -0.012 0.000 1.288 19 Y HN -0.147 nan 8.280 nan 0.000 0.537 20 I N 0.961 121.551 120.570 0.033 0.000 2.466 20 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 20 I C -0.355 175.755 176.117 -0.011 0.000 1.026 20 I CA -0.741 60.559 61.300 -0.000 0.000 1.078 20 I CB 1.941 39.837 38.000 -0.173 0.000 1.249 20 I HN -0.046 nan 8.210 nan 0.000 0.429 21 S N 2.881 118.597 115.700 0.026 0.000 2.677 21 S HA 0.828 5.298 4.470 -0.000 0.000 0.304 21 S C 0.505 175.117 174.600 0.021 0.000 1.108 21 S CA -0.158 58.049 58.200 0.012 0.000 0.944 21 S CB 1.834 65.045 63.200 0.018 0.000 1.127 21 S HN 1.265 nan 8.310 nan 0.000 0.511 22 G N 0.377 109.183 108.800 0.010 0.000 2.198 22 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.257 22 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.257 22 G C -0.178 174.723 174.900 0.002 0.000 1.042 22 G CA 0.121 45.229 45.100 0.012 0.000 0.791 22 G HN 0.865 nan 8.290 nan 0.000 0.502 23 I N 1.164 121.725 120.570 -0.015 0.000 2.396 23 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 23 I C -1.306 174.787 176.117 -0.041 0.000 1.056 23 I CA -1.892 59.386 61.300 -0.036 0.000 1.365 23 I CB 0.673 38.640 38.000 -0.055 0.000 1.407 23 I HN -0.065 nan 8.210 nan 0.000 0.509 24 P HA 0.086 nan 4.420 nan 0.000 0.267 24 P C 0.279 177.535 177.300 -0.073 0.000 1.200 24 P CA -0.182 62.895 63.100 -0.039 0.000 0.772 24 P CB 0.503 32.189 31.700 -0.023 0.000 0.855 25 G N 1.579 110.364 108.800 -0.024 0.000 2.636 25 G HA2 0.184 4.144 3.960 -0.000 0.000 0.246 25 G HA3 0.184 4.144 3.960 -0.000 0.000 0.246 25 G C -0.446 174.430 174.900 -0.040 0.000 1.216 25 G CA -0.504 44.583 45.100 -0.021 0.000 0.854 25 G HN 0.544 nan 8.290 nan 0.000 0.572 26 K N 0.053 120.439 120.400 -0.024 0.000 2.218 26 K HA 0.213 4.533 4.320 -0.000 0.000 0.276 26 K C 0.816 177.555 176.600 0.233 0.000 1.022 26 K CA -0.398 55.921 56.287 0.052 0.000 0.946 26 K CB 0.645 33.176 32.500 0.050 0.000 1.000 26 K HN 0.396 nan 8.250 nan 0.000 0.468 27 K N 2.934 123.597 120.400 0.438 0.000 2.426 27 K HA 0.152 4.472 4.320 -0.000 0.000 0.193 27 K C 0.017 176.660 176.600 0.071 0.000 1.028 27 K CA 0.106 56.488 56.287 0.158 0.000 1.047 27 K CB 0.026 32.526 32.500 0.002 0.000 0.821 27 K HN 0.542 nan 8.250 nan 0.000 0.513 28 I N 1.716 122.331 120.570 0.074 0.000 2.578 28 I HA -0.070 4.100 4.170 -0.000 0.000 0.286 28 I C 1.408 177.525 176.117 -0.001 0.000 1.126 28 I CA -0.354 60.918 61.300 -0.048 0.000 1.380 28 I CB 1.099 38.985 38.000 -0.190 0.000 1.408 28 I HN 0.134 nan 8.210 nan 0.000 0.532 29 A N 6.306 129.116 122.820 -0.018 0.000 1.873 29 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 29 A C 0.832 178.456 177.584 0.067 0.000 1.186 29 A CA 1.247 53.305 52.037 0.035 0.000 0.616 29 A CB -0.020 18.999 19.000 0.032 0.000 0.823 29 A HN 0.810 nan 8.150 nan 0.000 0.442 30 Q N -4.304 115.498 119.800 0.003 0.000 2.565 30 Q HA 0.651 4.991 4.340 -0.000 0.000 0.294 30 Q C -0.832 175.123 176.000 -0.076 0.000 1.005 30 Q CA -0.645 55.215 55.803 0.096 0.000 0.771 30 Q CB 1.245 30.053 28.738 0.118 0.000 1.486 30 Q HN 0.175 nan 8.270 nan 0.000 0.422 31 F N -0.828 119.148 119.950 0.044 0.000 2.778 31 F HA 0.257 4.784 4.527 -0.000 0.000 0.314 31 F C -0.177 175.680 175.800 0.096 0.000 1.073 31 F CA 0.018 58.020 58.000 0.005 0.000 1.218 31 F CB 1.159 40.133 39.000 -0.043 0.000 1.037 31 F HN 0.369 nan 8.300 nan 0.000 0.594 32 D N 1.378 121.953 120.400 0.291 0.000 2.344 32 D HA 0.498 5.138 4.640 -0.000 0.000 0.239 32 D C -0.298 176.135 176.300 0.223 0.000 1.064 32 D CA 0.169 54.320 54.000 0.251 0.000 0.829 32 D CB 1.994 42.923 40.800 0.215 0.000 1.129 32 D HN 0.037 nan 8.370 nan 0.000 0.506 33 M N 0.225 119.989 119.600 0.273 0.000 2.727 33 M HA 0.575 5.055 4.480 -0.000 0.000 0.300 33 M C 0.847 177.239 176.300 0.153 0.000 1.246 33 M CA -0.445 55.015 55.300 0.266 0.000 0.835 33 M CB 2.386 35.245 32.600 0.431 0.000 1.755 33 M HN 0.555 nan 8.290 nan 0.000 0.473 34 G N 0.977 109.757 108.800 -0.034 0.000 2.512 34 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 34 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 34 G C -0.514 174.221 174.900 -0.275 0.000 1.199 34 G CA -0.503 44.267 45.100 -0.551 0.000 0.941 34 G HN 0.739 nan 8.290 nan 0.000 0.569 35 N N 2.827 121.365 118.700 -0.270 0.000 2.807 35 N HA 0.148 4.888 4.740 -0.000 0.000 0.259 35 N C 1.270 176.779 175.510 -0.001 0.000 1.149 35 N CA 0.609 53.610 53.050 -0.080 0.000 1.042 35 N CB 0.145 38.625 38.487 -0.012 0.000 1.367 35 N HN 0.640 nan 8.380 nan 0.000 0.516 36 N N -0.200 118.508 118.700 0.013 0.000 2.515 36 N HA -0.062 4.678 4.740 -0.000 0.000 0.185 36 N C 1.630 177.159 175.510 0.032 0.000 1.109 36 N CA 0.364 53.441 53.050 0.044 0.000 0.903 36 N CB 0.001 38.528 38.487 0.067 0.000 0.969 36 N HN 0.293 nan 8.380 nan 0.000 0.450 37 G N -0.521 108.292 108.800 0.021 0.000 2.421 37 G HA2 0.132 4.092 3.960 -0.000 0.000 0.217 37 G HA3 0.132 4.092 3.960 -0.000 0.000 0.217 37 G C 0.517 175.424 174.900 0.013 0.000 1.143 37 G CA 0.453 45.562 45.100 0.015 0.000 0.784 37 G HN 0.598 nan 8.290 nan 0.000 0.541 38 A N -0.317 122.518 122.820 0.025 0.000 2.286 38 A HA 0.722 5.042 4.320 -0.000 0.000 0.286 38 A C 0.592 178.193 177.584 0.028 0.000 1.097 38 A CA 0.191 52.245 52.037 0.027 0.000 0.821 38 A CB 0.856 19.887 19.000 0.052 0.000 1.076 38 A HN 0.574 nan 8.150 nan 0.000 0.490 39 G N -0.584 108.216 108.800 -0.000 0.000 2.461 39 G HA2 0.556 4.516 3.960 -0.000 0.000 0.329 39 G HA3 0.556 4.516 3.960 -0.000 0.000 0.329 39 G C -2.827 172.036 174.900 -0.060 0.000 1.170 39 G CA -1.716 43.352 45.100 -0.054 0.000 0.935 39 G HN 0.431 nan 8.290 nan 0.000 0.492 40 P HA 0.086 nan 4.420 nan 0.000 0.238 40 P C 0.400 177.654 177.300 -0.077 0.000 1.434 40 P CA 0.565 63.421 63.100 -0.406 0.000 1.292 40 P CB -0.229 30.917 31.700 -0.923 0.000 1.804 41 T N -1.315 113.292 114.554 0.088 0.000 3.313 41 T HA 0.294 4.643 4.350 -0.000 0.000 0.263 41 T C -0.152 174.511 174.700 -0.060 0.000 0.983 41 T CA -0.540 61.551 62.100 -0.015 0.000 0.963 41 T CB -0.646 68.163 68.868 -0.099 0.000 1.141 41 T HN -0.032 nan 8.240 nan 0.000 0.526 42 Y N 0.826 121.157 120.300 0.053 0.000 2.487 42 Y HA 0.489 5.039 4.550 -0.000 0.000 0.337 42 Y C -1.493 174.496 175.900 0.148 0.000 1.076 42 Y CA -2.445 55.734 58.100 0.132 0.000 1.115 42 Y CB 1.204 39.812 38.460 0.246 0.000 1.235 42 Y HN 0.008 nan 8.280 nan 0.000 0.468 43 P HA -0.019 nan 4.420 nan 0.000 0.214 43 P C -0.511 176.910 177.300 0.201 0.000 1.162 43 P CA 1.206 64.412 63.100 0.177 0.000 0.874 43 P CB 0.263 32.037 31.700 0.122 0.000 0.784 44 A N -0.161 122.793 122.820 0.224 0.000 2.312 44 A HA 0.498 4.818 4.320 -0.000 0.000 0.326 44 A C -0.455 177.238 177.584 0.181 0.000 1.172 44 A CA -0.285 51.851 52.037 0.165 0.000 0.821 44 A CB 0.565 19.623 19.000 0.097 0.000 1.166 44 A HN 0.069 nan 8.150 nan 0.000 0.493 45 Q N 2.506 122.359 119.800 0.089 0.000 2.589 45 Q HA 0.504 4.844 4.340 -0.000 0.000 0.245 45 Q C -1.822 174.116 176.000 -0.103 0.000 0.931 45 Q CA -0.309 55.444 55.803 -0.083 0.000 0.730 45 Q CB 1.357 30.121 28.738 0.043 0.000 1.315 45 Q HN 0.570 nan 8.270 nan 0.000 0.469 46 V N 2.758 122.621 119.914 -0.085 0.000 2.716 46 V HA 0.504 4.624 4.120 -0.000 0.000 0.304 46 V C -0.205 176.115 176.094 0.377 0.000 1.053 46 V CA -0.394 61.986 62.300 0.134 0.000 0.984 46 V CB 1.691 33.588 31.823 0.124 0.000 1.021 46 V HN 0.737 nan 8.190 nan 0.000 0.467 47 E N 2.409 122.766 120.200 0.262 0.000 2.340 47 E HA 0.560 4.910 4.350 -0.000 0.000 0.273 47 E C -1.542 174.777 176.600 -0.469 0.000 0.891 47 E CA -1.014 55.269 56.400 -0.194 0.000 0.757 47 E CB 2.751 32.269 29.700 -0.303 0.000 1.231 47 E HN 0.413 nan 8.360 nan 0.000 0.439 48 L N 2.446 123.139 121.223 -0.883 0.000 2.255 48 L HA 0.295 4.635 4.340 -0.000 0.000 0.289 48 L C -1.325 175.385 176.870 -0.268 0.000 1.046 48 L CA -0.575 53.874 54.840 -0.651 0.000 0.816 48 L CB 1.229 42.746 42.059 -0.904 0.000 1.197 48 L HN 0.386 nan 8.230 nan 0.000 0.427 49 V N 6.194 126.026 119.914 -0.136 0.000 2.350 49 V HA 0.314 4.434 4.120 -0.000 0.000 0.276 49 V C 0.229 176.295 176.094 -0.047 0.000 1.028 49 V CA -0.821 61.449 62.300 -0.050 0.000 0.860 49 V CB 1.535 33.358 31.823 -0.000 0.000 0.990 49 V HN 0.464 nan 8.190 nan 0.000 0.453 50 V N 5.112 124.995 119.914 -0.052 0.000 2.585 50 V HA 0.065 4.185 4.120 -0.000 0.000 0.296 50 V C 1.220 177.299 176.094 -0.025 0.000 1.035 50 V CA 0.367 62.639 62.300 -0.046 0.000 1.084 50 V CB 0.981 32.769 31.823 -0.058 0.000 0.953 50 V HN 0.974 nan 8.190 nan 0.000 0.483 51 E N 3.982 124.170 120.200 -0.021 0.000 2.465 51 E HA 0.219 4.569 4.350 -0.000 0.000 0.195 51 E C -0.340 176.251 176.600 -0.014 0.000 1.028 51 E CA 0.060 56.454 56.400 -0.011 0.000 0.899 51 E CB 0.411 30.106 29.700 -0.007 0.000 1.032 51 E HN 0.578 nan 8.360 nan 0.000 0.468 52 K N 0.902 121.285 120.400 -0.028 0.000 2.557 52 K HA 0.293 4.613 4.320 -0.000 0.000 0.257 52 K C -3.026 173.528 176.600 -0.077 0.000 0.933 52 K CA -2.003 54.260 56.287 -0.040 0.000 0.820 52 K CB 2.296 34.775 32.500 -0.036 0.000 1.330 52 K HN -0.221 nan 8.250 nan 0.000 0.432 53 P HA 0.034 nan 4.420 nan 0.000 0.267 53 P C -0.837 176.354 177.300 -0.182 0.000 1.209 53 P CA -0.340 62.606 63.100 -0.256 0.000 0.763 53 P CB 0.664 32.102 31.700 -0.436 0.000 0.816 54 V N 0.858 120.677 119.914 -0.159 0.000 3.203 54 V HA 0.512 4.632 4.120 -0.000 0.000 0.305 54 V C -1.381 174.669 176.094 -0.074 0.000 1.361 54 V CA -0.985 61.258 62.300 -0.094 0.000 1.066 54 V CB 2.075 33.865 31.823 -0.056 0.000 1.085 54 V HN 0.242 nan 8.190 nan 0.000 0.456 55 Q N 0.938 120.723 119.800 -0.024 0.000 2.333 55 Q HA 0.673 5.013 4.340 -0.000 0.000 0.265 55 Q C -1.368 174.649 176.000 0.029 0.000 0.989 55 Q CA -0.426 55.386 55.803 0.015 0.000 0.842 55 Q CB 2.667 31.445 28.738 0.067 0.000 1.262 55 Q HN 0.714 nan 8.270 nan 0.000 0.451 56 I N 3.365 123.945 120.570 0.018 0.000 2.354 56 I HA 0.308 4.478 4.170 -0.000 0.000 0.286 56 I C 0.198 176.331 176.117 0.027 0.000 1.007 56 I CA -0.633 60.673 61.300 0.009 0.000 1.167 56 I CB 0.975 38.957 38.000 -0.031 0.000 1.320 56 I HN 0.337 nan 8.210 nan 0.000 0.458 57 R N 4.722 125.245 120.500 0.039 0.000 2.679 57 R HA 0.034 4.374 4.340 -0.000 0.000 0.268 57 R C 1.411 177.751 176.300 0.067 0.000 1.044 57 R CA -0.331 55.807 56.100 0.063 0.000 1.105 57 R CB 0.416 30.731 30.300 0.024 0.000 0.989 57 R HN 0.663 nan 8.270 nan 0.000 0.447 58 H N 2.791 121.829 119.070 -0.053 0.000 2.518 58 H HA -0.136 4.420 4.556 -0.000 0.000 0.292 58 H C 0.520 175.818 175.328 -0.049 0.000 1.068 58 H CA 1.627 57.640 56.048 -0.057 0.000 1.275 58 H CB -0.309 29.426 29.762 -0.046 0.000 1.375 58 H HN 0.589 nan 8.280 nan 0.000 0.563 59 N N 1.248 119.716 118.700 -0.387 0.000 2.039 59 N HA -0.103 4.637 4.740 -0.000 0.000 0.193 59 N C 2.261 177.687 175.510 -0.141 0.000 1.044 59 N CA 1.230 54.082 53.050 -0.330 0.000 0.847 59 N CB -0.189 38.152 38.487 -0.243 0.000 1.030 59 N HN 0.431 nan 8.380 nan 0.000 0.422 60 A N 1.836 124.608 122.820 -0.080 0.000 1.933 60 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 60 A C 2.177 179.749 177.584 -0.021 0.000 1.175 60 A CA 1.005 53.022 52.037 -0.034 0.000 0.628 60 A CB -0.496 18.496 19.000 -0.014 0.000 0.814 60 A HN 0.102 nan 8.150 nan 0.000 0.444 61 L N -0.164 121.034 121.223 -0.042 0.000 1.989 61 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 61 L C 2.527 179.382 176.870 -0.025 0.000 1.071 61 L CA 2.451 57.256 54.840 -0.057 0.000 0.749 61 L CB -1.622 40.362 42.059 -0.126 0.000 0.890 61 L HN 0.553 nan 8.230 nan 0.000 0.431 62 E N -0.013 120.153 120.200 -0.057 0.000 2.058 62 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 62 E C 2.162 178.759 176.600 -0.005 0.000 0.997 62 E CA 1.666 58.040 56.400 -0.044 0.000 0.801 62 E CB -0.177 29.488 29.700 -0.059 0.000 0.746 62 E HN 0.362 nan 8.360 nan 0.000 0.450 63 A N 0.641 123.454 122.820 -0.011 0.000 1.933 63 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 63 A C 2.427 180.031 177.584 0.034 0.000 1.175 63 A CA 2.131 54.170 52.037 0.004 0.000 0.628 63 A CB -0.994 18.000 19.000 -0.009 0.000 0.814 63 A HN 0.389 nan 8.150 nan 0.000 0.444 64 A N -0.481 122.379 122.820 0.066 0.000 1.858 64 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 64 A C 2.305 179.960 177.584 0.117 0.000 1.190 64 A CA 1.611 53.719 52.037 0.119 0.000 0.617 64 A CB -0.557 18.573 19.000 0.216 0.000 0.827 64 A HN 0.476 nan 8.150 nan 0.000 0.443 65 R N -0.267 120.350 120.500 0.195 0.000 2.082 65 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 65 R C 2.121 178.485 176.300 0.107 0.000 1.136 65 R CA 2.009 58.210 56.100 0.169 0.000 0.935 65 R CB -0.693 29.720 30.300 0.188 0.000 0.842 65 R HN 0.333 nan 8.270 nan 0.000 0.430 66 V N 1.262 121.219 119.914 0.071 0.000 2.231 66 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 66 V C 2.560 178.679 176.094 0.041 0.000 1.054 66 V CA 2.149 64.480 62.300 0.052 0.000 1.015 66 V CB -1.019 30.822 31.823 0.030 0.000 0.638 66 V HN 0.560 nan 8.190 nan 0.000 0.444 67 A N -0.491 122.348 122.820 0.031 0.000 2.042 67 A HA -0.192 4.128 4.320 -0.000 0.000 0.222 67 A C 2.298 179.889 177.584 0.011 0.000 1.167 67 A CA 2.569 54.616 52.037 0.016 0.000 0.649 67 A CB -0.627 18.376 19.000 0.005 0.000 0.809 67 A HN 0.652 nan 8.150 nan 0.000 0.457 68 A N -0.626 122.202 122.820 0.014 0.000 1.871 68 A HA -0.055 4.265 4.320 -0.000 0.000 0.211 68 A C 2.050 179.543 177.584 -0.152 0.000 1.207 68 A CA 1.209 53.226 52.037 -0.034 0.000 0.620 68 A CB -0.600 18.440 19.000 0.066 0.000 0.860 68 A HN 0.613 nan 8.150 nan 0.000 0.450 69 N N -0.436 118.215 118.700 -0.082 0.000 2.142 69 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 69 N C 2.052 177.507 175.510 -0.092 0.000 1.023 69 N CA 1.047 54.011 53.050 -0.144 0.000 0.852 69 N CB -0.181 38.379 38.487 0.121 0.000 0.998 69 N HN 0.435 nan 8.380 nan 0.000 0.424 70 R N -0.276 120.215 120.500 -0.015 0.000 2.159 70 R HA -0.201 4.139 4.340 -0.000 0.000 0.237 70 R C 1.865 178.149 176.300 -0.027 0.000 1.131 70 R CA 1.231 57.327 56.100 -0.006 0.000 0.982 70 R CB -0.303 30.009 30.300 0.021 0.000 0.868 70 R HN 0.404 nan 8.270 nan 0.000 0.453 71 Y N -0.181 120.025 120.300 -0.157 0.000 2.365 71 Y HA -0.007 4.543 4.550 -0.000 0.000 0.293 71 Y C 1.685 177.432 175.900 -0.256 0.000 1.119 71 Y CA 0.532 58.523 58.100 -0.182 0.000 1.203 71 Y CB -0.000 38.346 38.460 -0.188 0.000 1.026 71 Y HN -0.170 nan 8.280 nan 0.000 0.549 72 V N 1.361 121.022 119.914 -0.423 0.000 3.440 72 V HA -0.179 3.941 4.120 -0.000 0.000 0.274 72 V C 0.387 176.165 176.094 -0.526 0.000 1.207 72 V CA 1.165 63.074 62.300 -0.652 0.000 1.183 72 V CB -0.783 30.488 31.823 -0.920 0.000 0.837 72 V HN 0.374 nan 8.190 nan 0.000 0.532 73 Q N 0.146 119.700 119.800 -0.411 0.000 2.823 73 Q HA 0.222 4.562 4.340 -0.000 0.000 0.370 73 Q C 0.747 176.546 176.000 -0.334 0.000 1.110 73 Q CA 0.191 55.838 55.803 -0.260 0.000 0.990 73 Q CB -0.090 28.557 28.738 -0.151 0.000 1.383 73 Q HN 0.562 nan 8.270 nan 0.000 0.430 74 N N -2.054 116.387 118.700 -0.432 0.000 2.166 74 N HA 0.146 4.886 4.740 -0.000 0.000 0.213 74 N C 0.368 175.727 175.510 -0.252 0.000 1.222 74 N CA 0.179 52.986 53.050 -0.404 0.000 0.900 74 N CB 0.805 38.908 38.487 -0.639 0.000 1.055 74 N HN 0.007 nan 8.380 nan 0.000 0.515 75 S N -1.146 114.420 115.700 -0.223 0.000 2.549 75 S HA 0.503 4.973 4.470 -0.000 0.000 0.225 75 S C 0.272 174.856 174.600 -0.028 0.000 1.039 75 S CA 0.160 58.297 58.200 -0.105 0.000 0.942 75 S CB 1.170 64.314 63.200 -0.093 0.000 0.881 75 S HN 0.518 nan 8.310 nan 0.000 0.503 76 G N 0.968 109.740 108.800 -0.046 0.000 2.650 76 G HA2 0.186 4.146 3.960 -0.000 0.000 0.686 76 G HA3 0.186 4.146 3.960 -0.000 0.000 0.686 76 G C 0.520 175.443 174.900 0.039 0.000 1.205 76 G CA -0.422 44.673 45.100 -0.008 0.000 0.781 76 G HN 0.432 nan 8.290 nan 0.000 0.648 77 A N 0.493 123.325 122.820 0.020 0.000 1.958 77 A HA 0.270 4.590 4.320 -0.000 0.000 0.221 77 A C 2.357 179.964 177.584 0.038 0.000 1.178 77 A CA 3.099 55.155 52.037 0.032 0.000 0.642 77 A CB -0.299 18.710 19.000 0.015 0.000 0.816 77 A HN 2.550 nan 8.150 nan 0.000 0.453 78 A N -1.454 121.382 122.820 0.026 0.000 2.701 78 A HA 0.694 5.014 4.320 -0.000 0.000 0.297 78 A C 0.842 178.433 177.584 0.012 0.000 1.197 78 A CA 0.481 52.521 52.037 0.005 0.000 0.963 78 A CB -0.875 18.126 19.000 0.001 0.000 1.175 78 A HN 1.042 nan 8.150 nan 0.000 0.531 79 A N 0.432 123.293 122.820 0.068 0.000 2.455 79 A HA 0.187 4.507 4.320 -0.000 0.000 0.244 79 A C 0.553 178.186 177.584 0.083 0.000 1.099 79 A CA 0.002 52.116 52.037 0.128 0.000 0.786 79 A CB -0.067 19.100 19.000 0.280 0.000 1.051 79 A HN 0.601 nan 8.150 nan 0.000 0.508 80 N N 0.481 119.280 118.700 0.166 0.000 2.719 80 N HA 0.451 5.191 4.740 -0.000 0.000 0.243 80 N C -1.472 174.279 175.510 0.402 0.000 1.104 80 N CA -0.106 53.063 53.050 0.199 0.000 0.981 80 N CB 0.031 38.616 38.487 0.164 0.000 1.290 80 N HN 0.602 nan 8.380 nan 0.000 0.513 81 Y N 0.289 120.725 120.300 0.226 0.000 2.687 81 Y HA 0.338 4.888 4.550 -0.000 0.000 0.338 81 Y C -2.204 173.700 175.900 0.006 0.000 1.189 81 Y CA -1.370 56.745 58.100 0.025 0.000 1.097 81 Y CB 0.603 39.028 38.460 -0.059 0.000 1.342 81 Y HN 0.133 nan 8.280 nan 0.000 0.461 82 K N 2.125 122.527 120.400 0.004 0.000 2.443 82 K HA 0.677 4.997 4.320 -0.000 0.000 0.252 82 K C -2.316 174.638 176.600 0.588 0.000 0.933 82 K CA -0.609 55.787 56.287 0.181 0.000 0.792 82 K CB 2.841 35.425 32.500 0.139 0.000 1.185 82 K HN 0.546 nan 8.250 nan 0.000 0.425 83 F N 2.554 122.732 119.950 0.380 0.000 2.458 83 F HA 0.489 5.016 4.527 -0.000 0.000 0.336 83 F C -0.648 175.384 175.800 0.386 0.000 1.114 83 F CA -1.041 57.184 58.000 0.375 0.000 0.987 83 F CB 1.623 40.831 39.000 0.347 0.000 1.130 83 F HN 0.507 nan 8.300 nan 0.000 0.458 84 R N 6.459 127.072 120.500 0.188 0.000 2.532 84 R HA 0.479 4.819 4.340 -0.000 0.000 0.297 84 R C -1.186 175.133 176.300 0.031 0.000 0.984 84 R CA -0.877 55.331 56.100 0.181 0.000 0.884 84 R CB 2.648 33.188 30.300 0.400 0.000 1.182 84 R HN 0.727 nan 8.270 nan 0.000 0.442 85 I N 4.696 125.260 120.570 -0.010 0.000 2.306 85 I HA 0.187 4.357 4.170 -0.000 0.000 0.288 85 I C 1.064 177.149 176.117 -0.053 0.000 1.036 85 I CA -0.589 60.537 61.300 -0.289 0.000 1.221 85 I CB 0.453 38.153 38.000 -0.500 0.000 1.385 85 I HN 0.693 nan 8.210 nan 0.000 0.472 86 R N 5.171 125.638 120.500 -0.055 0.000 2.307 86 R HA 0.170 4.510 4.340 -0.000 0.000 0.199 86 R C -0.221 176.171 176.300 0.153 0.000 1.000 86 R CA -0.066 56.102 56.100 0.114 0.000 1.023 86 R CB -0.261 30.104 30.300 0.108 0.000 0.908 86 R HN 0.400 nan 8.270 nan 0.000 0.473 87 K N 1.241 121.643 120.400 0.003 0.000 2.118 87 K HA 0.381 4.701 4.320 -0.000 0.000 0.254 87 K C -0.886 175.728 176.600 0.025 0.000 0.961 87 K CA -0.726 55.609 56.287 0.080 0.000 0.876 87 K CB 1.049 33.524 32.500 -0.042 0.000 1.077 87 K HN -0.137 nan 8.250 nan 0.000 0.440 88 F N 2.073 121.961 119.950 -0.102 0.000 2.540 88 F HA 0.287 4.814 4.527 -0.000 0.000 0.317 88 F C -1.814 173.629 175.800 -0.595 0.000 1.104 88 F CA -2.375 55.399 58.000 -0.378 0.000 0.913 88 F CB 1.889 40.384 39.000 -0.841 0.000 1.170 88 F HN 0.268 nan 8.300 nan 0.000 0.450 89 P HA 0.080 nan 4.420 nan 0.000 0.263 89 P C 0.189 177.371 177.300 -0.196 0.000 1.601 89 P CA 0.471 63.480 63.100 -0.151 0.000 1.161 89 P CB -0.309 31.354 31.700 -0.062 0.000 1.730 90 F N 0.035 120.061 119.950 0.127 0.000 2.387 90 F HA 0.038 4.565 4.527 -0.000 0.000 0.294 90 F C 1.646 177.512 175.800 0.110 0.000 1.093 90 F CA 0.010 58.067 58.000 0.093 0.000 1.420 90 F CB -0.360 38.693 39.000 0.088 0.000 1.086 90 F HN 0.288 nan 8.300 nan 0.000 0.531 91 H N 1.176 120.370 119.070 0.206 0.000 3.017 91 H HA 0.234 4.790 4.556 -0.000 0.000 0.276 91 H C -0.417 174.978 175.328 0.112 0.000 1.062 91 H CA -0.495 55.649 56.048 0.159 0.000 1.486 91 H CB 0.332 30.183 29.762 0.149 0.000 1.507 91 H HN -0.246 nan 8.280 nan 0.000 0.508 92 V N 7.657 127.456 119.914 -0.191 0.000 2.555 92 V HA 0.076 4.196 4.120 -0.000 0.000 0.286 92 V C 0.663 176.711 176.094 -0.076 0.000 1.044 92 V CA -0.182 62.050 62.300 -0.113 0.000 1.026 92 V CB 0.239 31.983 31.823 -0.132 0.000 0.981 92 V HN 0.667 nan 8.190 nan 0.000 0.480 93 I N 3.359 123.890 120.570 -0.065 0.000 2.530 93 I HA 0.756 4.925 4.170 -0.000 0.000 0.297 93 I C -0.197 175.893 176.117 -0.046 0.000 1.011 93 I CA -0.983 60.278 61.300 -0.065 0.000 1.107 93 I CB 1.856 39.724 38.000 -0.220 0.000 1.285 93 I HN 0.536 nan 8.210 nan 0.000 0.436 94 R N 3.197 123.704 120.500 0.012 0.000 2.875 94 R HA 0.745 5.085 4.340 -0.000 0.000 0.251 94 R C -0.989 175.378 176.300 0.112 0.000 1.123 94 R CA -0.947 55.144 56.100 -0.014 0.000 1.064 94 R CB 1.592 31.760 30.300 -0.220 0.000 1.205 94 R HN 0.765 nan 8.270 nan 0.000 0.503 95 E N 0.764 120.986 120.200 0.038 0.000 2.321 95 E HA 0.097 4.447 4.350 -0.000 0.000 0.281 95 E C -1.543 175.054 176.600 -0.004 0.000 0.910 95 E CA -0.683 55.753 56.400 0.060 0.000 0.770 95 E CB 1.502 31.281 29.700 0.132 0.000 1.225 95 E HN 0.518 nan 8.360 nan 0.000 0.417 96 N N 4.419 123.105 118.700 -0.024 0.000 2.739 96 N HA 0.069 4.809 4.740 -0.000 0.000 0.266 96 N C -0.779 174.731 175.510 -0.000 0.000 1.168 96 N CA -0.108 52.930 53.050 -0.020 0.000 1.055 96 N CB 0.201 38.671 38.487 -0.027 0.000 1.393 96 N HN 0.432 nan 8.380 nan 0.000 0.514 110 G N 1.427 110.234 108.800 0.011 0.000 3.504 110 G HA2 0.136 4.096 3.960 -0.000 0.000 0.162 110 G HA3 0.136 4.096 3.960 -0.000 0.000 0.162 110 G C 0.150 175.055 174.900 0.008 0.000 1.311 110 G CA -0.208 44.896 45.100 0.007 0.000 1.322 110 G HN 0.386 nan 8.290 nan 0.000 0.738 111 M N 1.507 121.112 119.600 0.008 0.000 2.428 111 M HA 0.368 4.848 4.480 -0.000 0.000 0.239 111 M C 0.976 177.286 176.300 0.016 0.000 1.121 111 M CA -0.265 55.041 55.300 0.009 0.000 1.019 111 M CB -0.404 32.199 32.600 0.005 0.000 1.485 111 M HN 0.339 nan 8.290 nan 0.000 0.484 112 R N 0.728 121.239 120.500 0.017 0.000 2.390 112 R HA 0.426 4.766 4.340 -0.000 0.000 0.291 112 R C 0.362 176.681 176.300 0.031 0.000 1.070 112 R CA 0.653 56.766 56.100 0.021 0.000 1.014 112 R CB 0.508 30.818 30.300 0.017 0.000 1.007 112 R HN 0.253 nan 8.270 nan 0.000 0.466 113 A N 4.666 127.509 122.820 0.038 0.000 2.511 113 A HA -0.107 4.213 4.320 -0.000 0.000 0.297 113 A C -1.480 176.150 177.584 0.076 0.000 1.476 113 A CA 0.531 52.602 52.037 0.057 0.000 0.757 113 A CB -1.133 17.895 19.000 0.047 0.000 1.072 113 A HN 0.879 nan 8.150 nan 0.000 0.413 114 P HA 0.079 nan 4.420 nan 0.000 0.249 114 P C 0.369 177.717 177.300 0.080 0.000 1.229 114 P CA -0.067 63.069 63.100 0.061 0.000 0.788 114 P CB -0.074 31.646 31.700 0.034 0.000 1.072 115 F N 2.569 122.513 119.950 -0.010 0.000 2.569 115 F HA 0.237 4.764 4.527 -0.000 0.000 0.395 115 F C 1.297 177.096 175.800 -0.002 0.000 1.028 115 F CA 0.170 58.159 58.000 -0.018 0.000 1.158 115 F CB -0.018 38.973 39.000 -0.015 0.000 1.023 115 F HN -0.072 nan 8.300 nan 0.000 0.547 116 G N 5.869 114.445 108.800 -0.374 0.000 2.684 116 G HA2 0.236 4.196 3.960 -0.000 0.000 0.255 116 G HA3 0.236 4.196 3.960 -0.000 0.000 0.255 116 G C -0.897 173.911 174.900 -0.154 0.000 1.219 116 G CA -0.782 44.191 45.100 -0.212 0.000 0.901 116 G HN 0.821 nan 8.290 nan 0.000 0.548 117 K N 0.047 120.423 120.400 -0.040 0.000 2.164 117 K HA 0.490 4.810 4.320 -0.000 0.000 0.258 117 K C -2.969 173.642 176.600 0.018 0.000 0.951 117 K CA -1.847 54.455 56.287 0.025 0.000 0.844 117 K CB 2.156 34.683 32.500 0.045 0.000 1.099 117 K HN 0.062 nan 8.250 nan 0.000 0.435 118 P HA -0.131 nan 4.420 nan 0.000 0.261 118 P C 0.257 177.563 177.300 0.010 0.000 1.183 118 P CA -0.162 62.961 63.100 0.037 0.000 0.761 118 P CB 0.643 32.374 31.700 0.052 0.000 0.785 119 V N 1.116 121.019 119.914 -0.018 0.000 3.485 119 V HA 0.647 4.767 4.120 -0.000 0.000 0.280 119 V C 0.543 176.607 176.094 -0.051 0.000 1.495 119 V CA 0.733 63.020 62.300 -0.023 0.000 1.018 119 V CB 0.176 31.993 31.823 -0.010 0.000 0.818 119 V HN 0.642 nan 8.190 nan 0.000 0.436 120 G N 0.382 109.126 108.800 -0.094 0.000 2.340 120 G HA2 0.548 4.508 3.960 -0.000 0.000 0.299 120 G HA3 0.548 4.508 3.960 -0.000 0.000 0.299 120 G C -0.838 173.967 174.900 -0.157 0.000 1.291 120 G CA 0.269 45.307 45.100 -0.104 0.000 0.841 120 G HN 0.837 nan 8.290 nan 0.000 0.500 121 T N -2.660 111.778 114.554 -0.195 0.000 2.896 121 T HA 0.971 5.321 4.350 -0.000 0.000 0.297 121 T C -0.282 174.407 174.700 -0.019 0.000 1.108 121 T CA 0.089 62.103 62.100 -0.142 0.000 1.004 121 T CB 1.856 70.584 68.868 -0.233 0.000 1.159 121 T HN 2.321 nan 8.240 nan 0.000 0.499 122 A N 0.500 123.347 122.820 0.045 0.000 2.594 122 A HA 0.961 5.281 4.320 -0.000 0.000 0.291 122 A C -0.939 176.705 177.584 0.098 0.000 1.105 122 A CA -0.791 51.296 52.037 0.083 0.000 0.694 122 A CB 1.209 20.271 19.000 0.104 0.000 1.291 122 A HN 1.691 nan 8.150 nan 0.000 0.410 123 A N 0.785 123.641 122.820 0.061 0.000 2.318 123 A HA 0.711 5.031 4.320 -0.000 0.000 0.324 123 A C -0.149 177.466 177.584 0.050 0.000 1.170 123 A CA -0.591 51.481 52.037 0.058 0.000 0.810 123 A CB 0.586 19.586 19.000 -0.001 0.000 1.198 123 A HN 0.708 nan 8.150 nan 0.000 0.484 124 R N 1.512 122.057 120.500 0.074 0.000 2.234 124 R HA 0.479 4.819 4.340 -0.000 0.000 0.324 124 R C -1.110 175.209 176.300 0.032 0.000 1.054 124 R CA -0.175 55.937 56.100 0.020 0.000 0.912 124 R CB 1.142 31.449 30.300 0.011 0.000 1.030 124 R HN 0.473 nan 8.270 nan 0.000 0.455 125 V N 3.505 123.400 119.914 -0.032 0.000 2.540 125 V HA 0.225 4.345 4.120 -0.000 0.000 0.302 125 V C -0.475 175.575 176.094 -0.075 0.000 1.035 125 V CA -0.962 61.327 62.300 -0.019 0.000 0.873 125 V CB 1.706 33.496 31.823 -0.055 0.000 0.992 125 V HN 0.723 nan 8.190 nan 0.000 0.428 126 H N 1.680 120.728 119.070 -0.037 0.000 2.472 126 H HA 0.559 5.115 4.556 -0.000 0.000 0.335 126 H C 0.835 176.143 175.328 -0.033 0.000 1.136 126 H CA 0.735 56.764 56.048 -0.031 0.000 1.264 126 H CB 1.474 31.219 29.762 -0.028 0.000 1.486 126 H HN 0.923 nan 8.280 nan 0.000 0.517 127 G N 1.090 109.911 108.800 0.036 0.000 2.224 127 G HA2 0.259 4.219 3.960 -0.000 0.000 0.239 127 G HA3 0.259 4.219 3.960 -0.000 0.000 0.239 127 G C 0.678 175.604 174.900 0.042 0.000 1.240 127 G CA 0.404 45.516 45.100 0.021 0.000 0.896 127 G HN 1.077 nan 8.290 nan 0.000 0.496 128 A N 1.815 124.649 122.820 0.022 0.000 3.469 128 A HA -0.184 4.136 4.320 -0.000 0.000 0.244 128 A C 0.797 178.397 177.584 0.027 0.000 1.181 128 A CA 0.857 52.911 52.037 0.029 0.000 1.418 128 A CB -2.185 16.836 19.000 0.035 0.000 1.060 128 A HN 0.788 nan 8.150 nan 0.000 0.897 129 N N 1.020 119.718 118.700 -0.003 0.000 2.483 129 N HA 0.455 5.195 4.740 -0.000 0.000 0.269 129 N C -0.235 175.238 175.510 -0.061 0.000 1.209 129 N CA -0.085 52.918 53.050 -0.078 0.000 0.969 129 N CB 0.241 38.675 38.487 -0.089 0.000 1.173 129 N HN 0.686 nan 8.380 nan 0.000 0.475 130 H N 0.611 119.641 119.070 -0.065 0.000 2.488 130 H HA 0.202 4.758 4.556 -0.000 0.000 0.322 130 H C 0.601 175.826 175.328 -0.172 0.000 1.078 130 H CA -0.529 55.443 56.048 -0.127 0.000 1.260 130 H CB 1.661 31.352 29.762 -0.119 0.000 1.425 130 H HN 0.601 nan 8.280 nan 0.000 0.471 131 I N 1.925 122.392 120.570 -0.172 0.000 2.852 131 I HA 0.124 4.294 4.170 -0.000 0.000 0.264 131 I C -0.545 175.215 176.117 -0.594 0.000 1.179 131 I CA 0.347 61.418 61.300 -0.382 0.000 1.480 131 I CB 0.358 38.081 38.000 -0.460 0.000 1.111 131 I HN 0.267 nan 8.210 nan 0.000 0.441 132 F N 1.115 120.860 119.950 -0.342 0.000 2.577 132 F HA 0.551 5.078 4.527 -0.000 0.000 0.318 132 F C -0.447 175.113 175.800 -0.401 0.000 1.065 132 F CA -0.955 56.767 58.000 -0.463 0.000 0.929 132 F CB 2.039 40.607 39.000 -0.721 0.000 1.237 132 F HN -0.319 nan 8.300 nan 0.000 0.468 133 I N 2.348 122.926 120.570 0.014 0.000 2.586 133 I HA 0.490 4.660 4.170 -0.000 0.000 0.288 133 I C -0.694 175.367 176.117 -0.094 0.000 1.147 133 I CA -0.662 60.556 61.300 -0.135 0.000 1.047 133 I CB 1.194 38.951 38.000 -0.405 0.000 1.244 133 I HN 0.632 nan 8.210 nan 0.000 0.429 134 A N 6.421 129.278 122.820 0.060 0.000 2.354 134 A HA 0.906 5.226 4.320 -0.000 0.000 0.321 134 A C -1.724 175.581 177.584 -0.464 0.000 1.125 134 A CA -0.531 51.543 52.037 0.062 0.000 0.799 134 A CB 1.740 20.763 19.000 0.038 0.000 1.293 134 A HN 0.664 nan 8.150 nan 0.000 0.452 135 W N 1.458 122.740 121.300 -0.030 0.000 2.647 135 W HA 0.547 5.207 4.660 -0.000 0.000 0.328 135 W C -0.998 175.258 176.519 -0.439 0.000 1.018 135 W CA -0.476 56.707 57.345 -0.270 0.000 1.245 135 W CB 1.729 30.900 29.460 -0.481 0.000 1.356 135 W HN 0.615 nan 8.180 nan 0.000 0.443 136 V N 4.725 124.673 119.914 0.056 0.000 3.078 136 V HA 0.491 4.611 4.120 -0.000 0.000 0.311 136 V C -0.319 175.972 176.094 0.328 0.000 1.138 136 V CA -0.852 61.554 62.300 0.177 0.000 1.007 136 V CB 2.278 34.103 31.823 0.004 0.000 1.045 136 V HN 0.459 nan 8.190 nan 0.000 0.432 137 N N 3.268 122.153 118.700 0.310 0.000 2.463 137 N HA 0.399 5.139 4.740 -0.000 0.000 0.270 137 N C -2.706 172.870 175.510 0.109 0.000 1.205 137 N CA -1.416 51.754 53.050 0.199 0.000 0.974 137 N CB 0.671 39.241 38.487 0.140 0.000 1.197 137 N HN 0.434 nan 8.380 nan 0.000 0.504 138 P HA -0.021 nan 4.420 nan 0.000 0.237 138 P C -0.626 176.687 177.300 0.022 0.000 1.149 138 P CA 1.107 64.231 63.100 0.040 0.000 1.254 138 P CB -0.299 31.421 31.700 0.033 0.000 1.382 139 D N 2.087 122.491 120.400 0.007 0.000 3.888 139 D HA 0.113 4.753 4.640 -0.000 0.000 0.271 139 D C -2.608 173.654 176.300 -0.064 0.000 1.399 139 D CA -0.969 53.019 54.000 -0.021 0.000 0.775 139 D CB -0.189 40.608 40.800 -0.005 0.000 1.356 139 D HN 0.039 nan 8.370 nan 0.000 0.753 140 P HA 0.211 nan 4.420 nan 0.000 0.252 140 P C 0.232 177.452 177.300 -0.134 0.000 1.694 140 P CA -0.016 63.012 63.100 -0.119 0.000 1.163 140 P CB 0.144 31.794 31.700 -0.084 0.000 1.934 141 N N 0.474 119.071 118.700 -0.172 0.000 2.356 141 N HA -0.047 4.693 4.740 -0.000 0.000 0.178 141 N C 1.661 177.053 175.510 -0.197 0.000 1.075 141 N CA 0.335 53.307 53.050 -0.130 0.000 0.889 141 N CB 0.158 38.536 38.487 -0.181 0.000 0.999 141 N HN 0.166 nan 8.380 nan 0.000 0.464 142 V N 1.121 120.805 119.914 -0.383 0.000 2.407 142 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 142 V C 1.879 177.557 176.094 -0.693 0.000 1.055 142 V CA 1.757 63.646 62.300 -0.686 0.000 1.049 142 V CB -0.237 31.102 31.823 -0.806 0.000 0.662 142 V HN 0.156 nan 8.190 nan 0.000 0.455 143 E N -0.468 119.501 120.200 -0.385 0.000 2.209 143 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 143 E C 2.094 178.613 176.600 -0.135 0.000 0.993 143 E CA 1.487 57.773 56.400 -0.188 0.000 0.819 143 E CB 0.027 29.673 29.700 -0.089 0.000 0.745 143 E HN 0.765 nan 8.360 nan 0.000 0.477 144 E N -0.061 120.033 120.200 -0.176 0.000 2.170 144 E HA 0.003 4.352 4.350 -0.000 0.000 0.191 144 E C 1.674 178.080 176.600 -0.322 0.000 0.981 144 E CA 0.970 57.247 56.400 -0.206 0.000 0.830 144 E CB -0.095 29.499 29.700 -0.175 0.000 0.775 144 E HN 0.224 nan 8.360 nan 0.000 0.470 145 A N 0.027 122.666 122.820 -0.300 0.000 2.019 145 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 145 A C 1.582 179.101 177.584 -0.109 0.000 1.164 145 A CA 1.255 53.126 52.037 -0.275 0.000 0.644 145 A CB -0.811 17.937 19.000 -0.421 0.000 0.805 145 A HN 0.419 nan 8.150 nan 0.000 0.449 146 W N -0.494 120.720 121.300 -0.143 0.000 2.640 146 W HA 0.179 4.839 4.660 -0.000 0.000 0.268 146 W C 2.264 178.730 176.519 -0.089 0.000 1.263 146 W CA 0.153 57.441 57.345 -0.094 0.000 1.344 146 W CB -0.566 28.871 29.460 -0.038 0.000 1.093 146 W HN 0.362 nan 8.180 nan 0.000 0.603 147 R N 1.047 121.604 120.500 0.096 0.000 2.120 147 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 147 R C 1.970 178.260 176.300 -0.016 0.000 1.123 147 R CA 1.247 57.358 56.100 0.019 0.000 0.975 147 R CB -0.065 30.206 30.300 -0.048 0.000 0.866 147 R HN 0.138 nan 8.270 nan 0.000 0.446 148 R N -0.694 119.771 120.500 -0.058 0.000 2.127 148 R HA 0.053 4.393 4.340 -0.000 0.000 0.217 148 R C 2.210 178.509 176.300 -0.003 0.000 1.074 148 R CA 0.875 56.932 56.100 -0.071 0.000 0.991 148 R CB -0.053 30.152 30.300 -0.159 0.000 0.895 148 R HN 0.167 nan 8.270 nan 0.000 0.450 149 A N 2.524 125.378 122.820 0.057 0.000 1.872 149 A HA -0.150 4.170 4.320 -0.000 0.000 0.214 149 A C 1.933 179.561 177.584 0.074 0.000 1.187 149 A CA 1.266 53.348 52.037 0.075 0.000 0.614 149 A CB -0.276 18.773 19.000 0.082 0.000 0.826 149 A HN 0.189 nan 8.150 nan 0.000 0.442 150 K N -0.817 119.620 120.400 0.061 0.000 2.555 150 K HA -0.003 4.317 4.320 -0.000 0.000 0.193 150 K C 1.324 177.937 176.600 0.022 0.000 1.032 150 K CA 1.151 57.459 56.287 0.037 0.000 1.004 150 K CB -0.245 32.267 32.500 0.021 0.000 0.804 150 K HN 0.351 nan 8.250 nan 0.000 0.496 151 M N 1.303 120.915 119.600 0.020 0.000 2.388 151 M HA 0.051 4.531 4.480 -0.000 0.000 0.265 151 M C 0.921 177.225 176.300 0.006 0.000 1.088 151 M CA 1.428 56.731 55.300 0.005 0.000 1.134 151 M CB 0.337 32.932 32.600 -0.008 0.000 1.384 151 M HN 0.019 nan 8.290 nan 0.000 0.447 152 K N -0.141 120.269 120.400 0.017 0.000 2.455 152 K HA 0.274 4.594 4.320 -0.000 0.000 0.206 152 K C -0.650 175.961 176.600 0.019 0.000 1.027 152 K CA -0.142 56.154 56.287 0.015 0.000 1.113 152 K CB 0.617 33.127 32.500 0.017 0.000 0.850 152 K HN 0.225 nan 8.250 nan 0.000 0.503 153 V N -3.274 116.651 119.914 0.019 0.000 2.769 153 V HA 0.293 4.412 4.120 -0.000 0.000 0.312 153 V C 1.237 177.333 176.094 0.003 0.000 1.061 153 V CA -0.877 61.429 62.300 0.011 0.000 0.931 153 V CB 1.621 33.450 31.823 0.010 0.000 1.010 153 V HN -0.033 nan 8.190 nan 0.000 0.433 154 T N 2.154 116.708 114.554 -0.001 0.000 2.570 154 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 154 T C -0.780 173.915 174.700 -0.008 0.000 1.071 154 T CA 2.384 64.483 62.100 -0.003 0.000 1.172 154 T CB -1.439 67.428 68.868 -0.002 0.000 0.864 154 T HN 0.884 nan 8.240 nan 0.000 0.421 155 P HA 0.190 nan 4.420 nan 0.000 0.272 155 P C -0.494 176.798 177.300 -0.013 0.000 1.240 155 P CA 0.133 63.222 63.100 -0.018 0.000 0.791 155 P CB 0.349 32.032 31.700 -0.028 0.000 0.978 156 T N 1.197 115.744 114.554 -0.012 0.000 2.904 156 T HA 0.463 4.813 4.350 -0.000 0.000 0.290 156 T C 0.502 175.196 174.700 -0.011 0.000 1.018 156 T CA 0.044 62.139 62.100 -0.008 0.000 1.075 156 T CB 0.071 68.935 68.868 -0.006 0.000 0.986 156 T HN 0.242 nan 8.240 nan 0.000 0.523 157 I N 2.029 122.595 120.570 -0.007 0.000 3.074 157 I HA 0.415 4.585 4.170 -0.000 0.000 0.310 157 I C -0.369 175.746 176.117 -0.003 0.000 1.153 157 I CA -1.125 60.167 61.300 -0.013 0.000 0.993 157 I CB 2.328 40.314 38.000 -0.023 0.000 1.237 157 I HN 0.422 nan 8.210 nan 0.000 0.443 158 N N 3.869 122.564 118.700 -0.009 0.000 2.372 158 N HA 0.468 5.208 4.740 -0.000 0.000 0.285 158 N C -1.294 174.221 175.510 0.007 0.000 1.008 158 N CA -0.383 52.670 53.050 0.005 0.000 0.880 158 N CB 1.544 40.035 38.487 0.005 0.000 1.239 158 N HN 0.464 nan 8.380 nan 0.000 0.484 159 I N 2.432 123.030 120.570 0.047 0.000 2.301 159 I HA 0.122 4.292 4.170 -0.000 0.000 0.292 159 I C 0.064 176.237 176.117 0.094 0.000 1.046 159 I CA -0.392 60.974 61.300 0.109 0.000 1.282 159 I CB 0.726 38.836 38.000 0.184 0.000 1.409 159 I HN 0.317 nan 8.210 nan 0.000 0.484 160 D N 5.148 125.594 120.400 0.077 0.000 2.278 160 D HA 0.246 4.886 4.640 -0.000 0.000 0.245 160 D C -0.853 175.489 176.300 0.069 0.000 1.052 160 D CA -0.103 53.929 54.000 0.053 0.000 0.834 160 D CB 2.145 42.951 40.800 0.011 0.000 1.194 160 D HN 0.329 nan 8.370 nan 0.000 0.481 161 S N 2.009 117.742 115.700 0.054 0.000 2.475 161 S HA 0.542 5.012 4.470 -0.000 0.000 0.298 161 S C 0.349 174.966 174.600 0.029 0.000 1.119 161 S CA -0.399 57.828 58.200 0.046 0.000 1.085 161 S CB 1.213 64.438 63.200 0.042 0.000 1.028 161 S HN 0.443 nan 8.310 nan 0.000 0.489 162 S N 4.173 119.888 115.700 0.025 0.000 3.026 162 S HA 0.367 4.837 4.470 -0.000 0.000 0.169 162 S C -2.410 172.226 174.600 0.061 0.000 0.680 162 S CA -0.285 57.937 58.200 0.036 0.000 0.826 162 S CB -1.170 62.045 63.200 0.025 0.000 0.779 162 S HN 0.575 nan 8.310 nan 0.000 0.664 163 P HA 0.518 nan 4.420 nan 0.000 0.268 163 P C -1.413 175.941 177.300 0.090 0.000 1.282 163 P CA 0.494 63.655 63.100 0.102 0.000 0.880 163 P CB 0.424 32.213 31.700 0.149 0.000 0.971 164 A N 3.200 126.060 122.820 0.067 0.000 1.922 164 A HA 0.450 4.770 4.320 -0.000 0.000 0.272 164 A C 0.714 178.324 177.584 0.043 0.000 1.356 164 A CA -0.303 51.768 52.037 0.057 0.000 1.041 164 A CB -0.344 18.687 19.000 0.051 0.000 1.197 164 A HN 0.424 nan 8.150 nan 0.000 0.533 165 G N 0.300 109.124 108.800 0.041 0.000 3.448 165 G HA2 0.213 4.173 3.960 -0.000 0.000 0.261 165 G HA3 0.213 4.173 3.960 -0.000 0.000 0.261 165 G C 0.144 175.062 174.900 0.029 0.000 1.173 165 G CA -0.073 45.047 45.100 0.033 0.000 0.835 165 G HN 0.693 nan 8.290 nan 0.000 0.534 166 N N 1.114 119.832 118.700 0.030 0.000 3.209 166 N HA 0.437 5.177 4.740 -0.000 0.000 0.309 166 N C 0.634 176.156 175.510 0.020 0.000 1.384 166 N CA -0.492 52.573 53.050 0.025 0.000 1.173 166 N CB 1.010 39.515 38.487 0.030 0.000 1.460 166 N HN 0.274 nan 8.380 nan 0.000 0.534 167 A N 0.000 122.831 122.820 0.018 0.000 2.254 167 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 167 A CA 0.000 52.045 52.037 0.014 0.000 0.836 167 A CB 0.000 19.009 19.000 0.015 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486