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 2iz5_1_D DATA FIRST_RESID 5 DATA SEQUENCE KPIIGVMGPG KADTAENQLV MANELGKQIA THGWILLTGG RSLGVMHEAM DATA SEQUENCE KGAKEAGGTT IGVLPXXDTS EISDAVDIPI VTGLGSARDN INALSSNVLV DATA SEQUENCE AVGMGPGTAA EVALALKAKK PVVLLGTQPE AEKFFTSLDA GLVHVAADVA DATA SEQUENCE GAIAAVKQLL AK 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.638 176.600 0.063 0.000 0.988 5 K CA 0.000 56.334 56.287 0.078 0.000 0.838 5 K CB 0.000 32.541 32.500 0.068 0.000 1.064 6 P HA 0.359 nan 4.420 nan 0.000 0.275 6 P C -0.752 176.534 177.300 -0.023 0.000 1.228 6 P CA -0.271 62.803 63.100 -0.043 0.000 0.786 6 P CB 0.545 32.106 31.700 -0.231 0.000 0.927 7 I N 3.102 123.625 120.570 -0.079 0.000 2.389 7 I HA 0.337 4.494 4.170 -0.022 0.000 0.288 7 I C -0.456 175.600 176.117 -0.102 0.000 0.999 7 I CA -0.723 60.550 61.300 -0.044 0.000 1.129 7 I CB 1.309 39.296 38.000 -0.021 0.000 1.288 7 I HN 0.053 nan 8.210 nan 0.000 0.444 8 I N 5.164 125.694 120.570 -0.067 0.000 2.362 8 I HA 0.420 4.577 4.170 -0.022 0.000 0.289 8 I C 0.653 176.756 176.117 -0.023 0.000 0.994 8 I CA -0.385 60.867 61.300 -0.081 0.000 1.158 8 I CB 1.286 39.257 38.000 -0.049 0.000 1.315 8 I HN 0.592 nan 8.210 nan 0.000 0.451 9 G N 5.611 114.388 108.800 -0.038 0.000 2.348 9 G HA2 0.550 4.496 3.960 -0.022 0.000 0.312 9 G HA3 0.550 4.496 3.960 -0.022 0.000 0.312 9 G C -0.781 174.111 174.900 -0.013 0.000 1.126 9 G CA -0.286 44.802 45.100 -0.020 0.000 0.865 9 G HN 0.329 nan 8.290 nan 0.000 0.474 10 V N 3.364 123.278 119.914 0.001 0.000 2.448 10 V HA 0.514 4.620 4.120 -0.022 0.000 0.295 10 V C 0.139 176.235 176.094 0.003 0.000 1.025 10 V CA -0.375 61.928 62.300 0.005 0.000 0.859 10 V CB 1.250 33.084 31.823 0.019 0.000 0.988 10 V HN 0.765 nan 8.190 nan 0.000 0.431 11 M N 3.384 122.981 119.600 -0.004 0.000 2.724 11 M HA 0.955 5.422 4.480 -0.022 0.000 0.310 11 M C 0.293 176.597 176.300 0.006 0.000 1.217 11 M CA -0.417 54.882 55.300 -0.002 0.000 0.894 11 M CB 2.446 35.035 32.600 -0.017 0.000 1.719 11 M HN 0.789 nan 8.290 nan 0.000 0.479 12 G N 0.564 109.373 108.800 0.014 0.000 2.325 12 G HA2 0.468 4.415 3.960 -0.022 0.000 0.297 12 G HA3 0.468 4.415 3.960 -0.022 0.000 0.297 12 G C -3.494 171.421 174.900 0.026 0.000 1.448 12 G CA -0.877 44.236 45.100 0.021 0.000 0.838 12 G HN 0.390 nan 8.290 nan 0.000 0.579 13 P HA 0.422 nan 4.420 nan 0.000 0.273 13 P C 0.893 178.209 177.300 0.027 0.000 1.250 13 P CA 0.326 63.442 63.100 0.027 0.000 0.793 13 P CB 0.668 32.384 31.700 0.027 0.000 1.011 14 G N 0.122 108.935 108.800 0.022 0.000 2.553 14 G HA2 0.065 4.012 3.960 -0.022 0.000 0.278 14 G HA3 0.065 4.012 3.960 -0.022 0.000 0.278 14 G C 0.899 175.812 174.900 0.022 0.000 1.349 14 G CA -0.354 44.759 45.100 0.020 0.000 1.037 14 G HN 0.549 nan 8.290 nan 0.000 0.508 15 K N -0.939 119.471 120.400 0.017 0.000 2.057 15 K HA -0.050 4.257 4.320 -0.022 0.000 0.207 15 K C 2.510 179.120 176.600 0.017 0.000 1.049 15 K CA 1.543 57.842 56.287 0.020 0.000 0.931 15 K CB -0.347 32.159 32.500 0.011 0.000 0.714 15 K HN 0.374 nan 8.250 nan 0.000 0.440 16 A N 0.993 123.820 122.820 0.012 0.000 2.119 16 A HA -0.097 4.209 4.320 -0.022 0.000 0.217 16 A C 1.139 178.730 177.584 0.012 0.000 1.153 16 A CA 1.505 53.549 52.037 0.010 0.000 0.692 16 A CB -0.064 18.940 19.000 0.007 0.000 0.799 16 A HN 0.464 nan 8.150 nan 0.000 0.458 17 D N -1.003 119.406 120.400 0.015 0.000 2.423 17 D HA 0.036 4.663 4.640 -0.022 0.000 0.208 17 D C -0.127 176.185 176.300 0.019 0.000 1.068 17 D CA 0.386 54.396 54.000 0.016 0.000 0.860 17 D CB 0.037 40.846 40.800 0.017 0.000 0.992 17 D HN 0.209 nan 8.370 nan 0.000 0.504 18 T N 1.805 116.372 114.554 0.022 0.000 2.780 18 T HA 0.473 4.810 4.350 -0.022 0.000 0.294 18 T C 0.320 175.033 174.700 0.022 0.000 0.949 18 T CA -0.476 61.638 62.100 0.024 0.000 1.074 18 T CB 1.725 70.611 68.868 0.029 0.000 0.910 18 T HN 0.043 nan 8.240 nan 0.000 0.501 19 A N 2.422 125.255 122.820 0.021 0.000 2.332 19 A HA 0.381 4.688 4.320 -0.022 0.000 0.258 19 A C 1.563 179.158 177.584 0.019 0.000 1.087 19 A CA -0.491 51.557 52.037 0.019 0.000 0.802 19 A CB 0.168 19.179 19.000 0.017 0.000 1.042 19 A HN 0.860 nan 8.150 nan 0.000 0.489 20 E N 1.064 121.274 120.200 0.017 0.000 2.097 20 E HA -0.248 4.089 4.350 -0.022 0.000 0.196 20 E C 1.773 178.382 176.600 0.016 0.000 1.000 20 E CA 2.343 58.753 56.400 0.016 0.000 0.804 20 E CB -0.204 29.504 29.700 0.014 0.000 0.740 20 E HN 0.829 nan 8.360 nan 0.000 0.454 21 N N 0.400 119.109 118.700 0.015 0.000 2.120 21 N HA -0.223 4.503 4.740 -0.022 0.000 0.188 21 N C 1.708 177.228 175.510 0.017 0.000 1.024 21 N CA 1.744 54.803 53.050 0.015 0.000 0.852 21 N CB -0.676 37.820 38.487 0.015 0.000 1.003 21 N HN 0.311 nan 8.380 nan 0.000 0.424 22 Q N 0.260 120.072 119.800 0.019 0.000 2.084 22 Q HA 0.026 4.353 4.340 -0.022 0.000 0.202 22 Q C 2.341 178.353 176.000 0.021 0.000 0.978 22 Q CA 1.238 57.053 55.803 0.021 0.000 0.844 22 Q CB -0.163 28.590 28.738 0.024 0.000 0.898 22 Q HN 0.395 nan 8.270 nan 0.000 0.426 23 L N -0.118 121.118 121.223 0.021 0.000 2.021 23 L HA -0.259 4.068 4.340 -0.022 0.000 0.215 23 L C 2.387 179.265 176.870 0.013 0.000 1.074 23 L CA 1.145 55.998 54.840 0.021 0.000 0.760 23 L CB -0.709 41.364 42.059 0.023 0.000 0.889 23 L HN 0.153 nan 8.230 nan 0.000 0.433 24 V N -0.392 119.530 119.914 0.012 0.000 2.261 24 V HA -0.333 3.774 4.120 -0.022 0.000 0.246 24 V C 2.509 178.609 176.094 0.010 0.000 1.047 24 V CA 1.992 64.297 62.300 0.009 0.000 1.015 24 V CB -0.337 31.492 31.823 0.009 0.000 0.642 24 V HN 0.385 nan 8.190 nan 0.000 0.446 25 M N -0.497 119.111 119.600 0.013 0.000 2.149 25 M HA -0.208 4.259 4.480 -0.022 0.000 0.261 25 M C 2.306 178.615 176.300 0.016 0.000 1.064 25 M CA 2.155 57.465 55.300 0.016 0.000 1.102 25 M CB -0.542 32.069 32.600 0.018 0.000 1.369 25 M HN 0.439 nan 8.290 nan 0.000 0.408 26 A N 0.357 123.186 122.820 0.015 0.000 1.877 26 A HA -0.197 4.110 4.320 -0.022 0.000 0.216 26 A C 1.950 179.538 177.584 0.008 0.000 1.186 26 A CA 1.907 53.953 52.037 0.015 0.000 0.620 26 A CB -1.070 17.940 19.000 0.017 0.000 0.822 26 A HN 0.582 nan 8.150 nan 0.000 0.443 27 N N -0.434 118.266 118.700 -0.001 0.000 2.069 27 N HA -0.184 4.543 4.740 -0.022 0.000 0.191 27 N C 1.565 177.074 175.510 -0.002 0.000 1.031 27 N CA 1.649 54.691 53.050 -0.013 0.000 0.852 27 N CB -0.154 38.323 38.487 -0.018 0.000 1.018 27 N HN 0.446 nan 8.380 nan 0.000 0.423 28 E N 0.991 121.194 120.200 0.005 0.000 2.106 28 E HA -0.157 4.180 4.350 -0.022 0.000 0.192 28 E C 2.089 178.702 176.600 0.021 0.000 0.984 28 E CA 0.337 56.744 56.400 0.011 0.000 0.806 28 E CB -0.443 29.265 29.700 0.012 0.000 0.750 28 E HN 0.339 nan 8.360 nan 0.000 0.458 29 L N 0.987 122.225 121.223 0.024 0.000 1.989 29 L HA -0.088 4.239 4.340 -0.022 0.000 0.211 29 L C 2.289 179.188 176.870 0.048 0.000 1.071 29 L CA 2.356 57.218 54.840 0.037 0.000 0.749 29 L CB -0.972 41.107 42.059 0.035 0.000 0.890 29 L HN 0.151 nan 8.230 nan 0.000 0.431 30 G N -0.793 108.027 108.800 0.034 0.000 2.469 30 G HA2 -0.309 3.638 3.960 -0.022 0.000 0.219 30 G HA3 -0.309 3.638 3.960 -0.022 0.000 0.219 30 G C 1.664 176.582 174.900 0.030 0.000 1.150 30 G CA 1.115 46.235 45.100 0.034 0.000 0.763 30 G HN 0.434 nan 8.290 nan 0.000 0.561 31 K N 0.043 120.453 120.400 0.016 0.000 2.026 31 K HA -0.103 4.204 4.320 -0.022 0.000 0.208 31 K C 2.763 179.372 176.600 0.016 0.000 1.048 31 K CA 1.457 57.747 56.287 0.006 0.000 0.929 31 K CB -0.227 32.272 32.500 -0.001 0.000 0.713 31 K HN 0.370 nan 8.250 nan 0.000 0.439 32 Q N 0.513 120.340 119.800 0.045 0.000 2.167 32 Q HA -0.101 4.226 4.340 -0.022 0.000 0.202 32 Q C 2.238 178.306 176.000 0.113 0.000 0.970 32 Q CA 1.032 56.897 55.803 0.104 0.000 0.855 32 Q CB -0.147 28.648 28.738 0.096 0.000 0.911 32 Q HN 0.382 nan 8.270 nan 0.000 0.438 33 I N 0.940 121.567 120.570 0.094 0.000 2.163 33 I HA -0.302 3.855 4.170 -0.022 0.000 0.243 33 I C 2.477 178.617 176.117 0.038 0.000 1.085 33 I CA 1.162 62.566 61.300 0.173 0.000 1.347 33 I CB -0.435 37.712 38.000 0.246 0.000 1.044 33 I HN 0.143 nan 8.210 nan 0.000 0.408 34 A N 0.663 123.497 122.820 0.023 0.000 1.902 34 A HA -0.233 4.074 4.320 -0.022 0.000 0.217 34 A C 2.387 179.904 177.584 -0.111 0.000 1.181 34 A CA 2.437 54.460 52.037 -0.023 0.000 0.623 34 A CB -1.191 17.802 19.000 -0.011 0.000 0.818 34 A HN 0.550 nan 8.150 nan 0.000 0.443 35 T N -3.649 110.824 114.554 -0.136 0.000 3.035 35 T HA -0.080 4.256 4.350 -0.022 0.000 0.268 35 T C 1.292 175.716 174.700 -0.461 0.000 1.109 35 T CA 1.541 63.494 62.100 -0.245 0.000 1.119 35 T CB -0.537 68.187 68.868 -0.240 0.000 0.900 35 T HN 0.603 nan 8.240 nan 0.000 0.503 36 H N 1.014 119.731 119.070 -0.589 0.000 2.539 36 H HA 0.462 5.005 4.556 -0.021 0.000 0.267 36 H C 1.710 176.471 175.328 -0.945 0.000 0.982 36 H CA 0.002 55.482 56.048 -0.946 0.000 1.146 36 H CB -0.157 28.554 29.762 -1.751 0.000 1.382 36 H HN 0.556 nan 8.280 nan 0.000 0.577 37 G N -0.493 108.024 108.800 -0.473 0.000 2.142 37 G HA2 -0.210 3.737 3.960 -0.022 0.000 0.225 37 G HA3 -0.210 3.737 3.960 -0.022 0.000 0.225 37 G C -0.494 174.421 174.900 0.025 0.000 1.015 37 G CA -0.208 44.780 45.100 -0.186 0.000 0.716 37 G HN 0.159 nan 8.290 nan 0.000 0.508 38 W N -0.259 121.069 121.300 0.046 0.000 2.578 38 W HA 0.749 5.396 4.660 -0.022 0.000 0.346 38 W C 0.566 177.096 176.519 0.018 0.000 1.075 38 W CA -2.262 55.100 57.345 0.028 0.000 1.233 38 W CB 0.517 29.992 29.460 0.025 0.000 1.358 38 W HN 0.018 nan 8.180 nan 0.000 0.574 39 I N 2.802 123.522 120.570 0.250 0.000 2.519 39 I HA 0.128 4.285 4.170 -0.022 0.000 0.287 39 I C -0.056 176.136 176.117 0.125 0.000 1.047 39 I CA -0.789 60.594 61.300 0.139 0.000 1.381 39 I CB 0.770 38.822 38.000 0.087 0.000 1.417 39 I HN 0.058 nan 8.210 nan 0.000 0.540 40 L N 7.370 128.650 121.223 0.094 0.000 2.289 40 L HA 0.515 4.841 4.340 -0.022 0.000 0.285 40 L C -1.046 175.852 176.870 0.047 0.000 1.049 40 L CA -0.368 54.516 54.840 0.074 0.000 0.804 40 L CB 1.322 43.421 42.059 0.067 0.000 1.195 40 L HN 0.461 nan 8.230 nan 0.000 0.428 41 L N 5.502 126.746 121.223 0.034 0.000 2.349 41 L HA 0.763 5.090 4.340 -0.022 0.000 0.278 41 L C -0.430 176.453 176.870 0.020 0.000 0.996 41 L CA 0.421 55.275 54.840 0.023 0.000 0.825 41 L CB 1.363 43.429 42.059 0.011 0.000 1.243 41 L HN 0.825 nan 8.230 nan 0.000 0.412 42 T N 2.228 116.796 114.554 0.024 0.000 2.647 42 T HA 0.709 5.046 4.350 -0.022 0.000 0.295 42 T C -0.540 174.176 174.700 0.026 0.000 1.126 42 T CA -0.083 62.031 62.100 0.024 0.000 1.040 42 T CB 1.063 69.950 68.868 0.032 0.000 1.472 42 T HN 0.838 nan 8.240 nan 0.000 0.500 43 G N -0.414 108.403 108.800 0.028 0.000 2.390 43 G HA2 0.475 4.421 3.960 -0.022 0.000 0.270 43 G HA3 0.475 4.421 3.960 -0.022 0.000 0.270 43 G C 0.925 175.845 174.900 0.034 0.000 1.211 43 G CA 0.081 45.196 45.100 0.025 0.000 0.842 43 G HN 0.935 nan 8.290 nan 0.000 0.519 44 G N 0.983 109.799 108.800 0.027 0.000 2.939 44 G HA2 0.092 4.039 3.960 -0.022 0.000 0.210 44 G HA3 0.092 4.039 3.960 -0.022 0.000 0.210 44 G C 1.573 176.484 174.900 0.018 0.000 1.160 44 G CA 0.096 45.215 45.100 0.032 0.000 0.770 44 G HN 0.485 nan 8.290 nan 0.000 0.543 45 R N 0.262 120.764 120.500 0.003 0.000 2.125 45 R HA 0.263 4.590 4.340 -0.022 0.000 0.195 45 R C 1.423 177.701 176.300 -0.038 0.000 1.138 45 R CA -0.035 56.051 56.100 -0.023 0.000 1.123 45 R CB -0.799 29.490 30.300 -0.018 0.000 1.049 45 R HN 0.135 nan 8.270 nan 0.000 0.503 46 S N 1.173 116.865 115.700 -0.012 0.000 2.953 46 S HA -0.102 4.355 4.470 -0.022 0.000 0.348 46 S C 0.851 175.446 174.600 -0.008 0.000 1.215 46 S CA 0.213 58.410 58.200 -0.005 0.000 1.019 46 S CB -0.021 63.189 63.200 0.017 0.000 0.726 46 S HN 0.293 nan 8.310 nan 0.000 0.503 47 L N 5.045 126.251 121.223 -0.027 0.000 2.700 47 L HA 0.265 4.592 4.340 -0.022 0.000 0.234 47 L C 1.641 178.549 176.870 0.064 0.000 1.156 47 L CA 0.147 54.966 54.840 -0.034 0.000 0.946 47 L CB -0.750 41.244 42.059 -0.108 0.000 1.216 47 L HN 0.835 nan 8.230 nan 0.000 0.493 48 G N -0.185 108.653 108.800 0.063 0.000 3.348 48 G HA2 0.096 4.042 3.960 -0.022 0.000 0.180 48 G HA3 0.096 4.042 3.960 -0.022 0.000 0.180 48 G C 1.208 176.158 174.900 0.084 0.000 1.915 48 G CA 0.033 45.174 45.100 0.069 0.000 0.937 48 G HN -0.151 nan 8.290 nan 0.000 0.564 49 V N 0.934 120.882 119.914 0.057 0.000 2.277 49 V HA -0.292 3.814 4.120 -0.022 0.000 0.253 49 V C 3.010 179.138 176.094 0.056 0.000 1.067 49 V CA 2.511 64.840 62.300 0.048 0.000 1.047 49 V CB -0.531 31.313 31.823 0.035 0.000 0.649 49 V HN 0.444 nan 8.190 nan 0.000 0.447 50 M N -1.474 118.168 119.600 0.070 0.000 2.156 50 M HA -0.140 4.326 4.480 -0.022 0.000 0.264 50 M C 2.278 178.640 176.300 0.103 0.000 1.067 50 M CA 1.909 57.251 55.300 0.069 0.000 1.131 50 M CB -0.653 31.982 32.600 0.058 0.000 1.368 50 M HN 0.448 nan 8.290 nan 0.000 0.416 51 H N 0.976 120.053 119.070 0.012 0.000 2.353 51 H HA -0.118 4.425 4.556 -0.023 0.000 0.300 51 H C 1.924 177.260 175.328 0.013 0.000 1.090 51 H CA 1.726 57.782 56.048 0.012 0.000 1.327 51 H CB 0.073 29.841 29.762 0.010 0.000 1.383 51 H HN 0.203 nan 8.280 nan 0.000 0.508 52 E N 0.194 120.376 120.200 -0.030 0.000 2.077 52 E HA -0.123 4.214 4.350 -0.022 0.000 0.193 52 E C 2.420 178.974 176.600 -0.077 0.000 0.989 52 E CA 0.976 57.321 56.400 -0.093 0.000 0.800 52 E CB -0.621 29.071 29.700 -0.014 0.000 0.746 52 E HN 0.576 nan 8.360 nan 0.000 0.452 53 A N 1.197 124.002 122.820 -0.025 0.000 1.883 53 A HA -0.190 4.116 4.320 -0.022 0.000 0.217 53 A C 2.340 179.910 177.584 -0.023 0.000 1.186 53 A CA 1.806 53.837 52.037 -0.009 0.000 0.624 53 A CB -0.586 18.424 19.000 0.017 0.000 0.822 53 A HN 0.176 nan 8.150 nan 0.000 0.444 54 M N -0.670 118.913 119.600 -0.029 0.000 2.080 54 M HA -0.216 4.250 4.480 -0.022 0.000 0.260 54 M C 2.203 178.459 176.300 -0.073 0.000 1.068 54 M CA 1.934 57.217 55.300 -0.029 0.000 1.109 54 M CB -0.407 32.202 32.600 0.015 0.000 1.342 54 M HN 0.381 nan 8.290 nan 0.000 0.405 55 K N -0.239 120.058 120.400 -0.173 0.000 2.063 55 K HA -0.149 4.158 4.320 -0.022 0.000 0.208 55 K C 2.023 178.571 176.600 -0.086 0.000 1.048 55 K CA 1.520 57.709 56.287 -0.163 0.000 0.928 55 K CB -0.630 31.719 32.500 -0.250 0.000 0.713 55 K HN 0.491 nan 8.250 nan 0.000 0.442 56 G N 1.431 110.190 108.800 -0.069 0.000 2.480 56 G HA2 -0.302 3.644 3.960 -0.022 0.000 0.216 56 G HA3 -0.302 3.644 3.960 -0.022 0.000 0.216 56 G C 1.684 176.571 174.900 -0.021 0.000 1.200 56 G CA 1.223 46.301 45.100 -0.036 0.000 0.782 56 G HN 0.375 nan 8.290 nan 0.000 0.554 57 A N 0.694 123.507 122.820 -0.011 0.000 1.892 57 A HA -0.117 4.190 4.320 -0.022 0.000 0.218 57 A C 2.392 179.973 177.584 -0.006 0.000 1.188 57 A CA 2.251 54.290 52.037 0.003 0.000 0.631 57 A CB -0.380 18.632 19.000 0.020 0.000 0.822 57 A HN 0.285 nan 8.150 nan 0.000 0.447 58 K N -0.647 119.745 120.400 -0.013 0.000 2.057 58 K HA -0.159 4.148 4.320 -0.022 0.000 0.207 58 K C 1.995 178.585 176.600 -0.017 0.000 1.049 58 K CA 1.447 57.726 56.287 -0.013 0.000 0.931 58 K CB -0.409 32.081 32.500 -0.016 0.000 0.714 58 K HN 0.765 nan 8.250 nan 0.000 0.440 59 E N 0.518 120.704 120.200 -0.024 0.000 2.160 59 E HA -0.138 4.198 4.350 -0.022 0.000 0.195 59 E C 0.859 177.446 176.600 -0.022 0.000 0.991 59 E CA 0.911 57.298 56.400 -0.023 0.000 0.810 59 E CB 0.073 29.757 29.700 -0.027 0.000 0.742 59 E HN 0.239 nan 8.360 nan 0.000 0.466 60 A N -0.112 122.694 122.820 -0.023 0.000 2.462 60 A HA 0.372 4.679 4.320 -0.022 0.000 0.261 60 A C 1.191 178.757 177.584 -0.030 0.000 1.323 60 A CA 0.531 52.551 52.037 -0.029 0.000 0.913 60 A CB -0.303 18.677 19.000 -0.034 0.000 1.028 60 A HN 0.342 nan 8.150 nan 0.000 0.511 61 G N -0.941 107.846 108.800 -0.021 0.000 2.225 61 G HA2 -0.076 3.871 3.960 -0.022 0.000 0.267 61 G HA3 -0.076 3.871 3.960 -0.022 0.000 0.267 61 G C 0.637 175.529 174.900 -0.013 0.000 1.024 61 G CA 0.416 45.505 45.100 -0.018 0.000 0.784 61 G HN 1.360 nan 8.290 nan 0.000 0.507 62 G N -1.223 107.574 108.800 -0.006 0.000 2.477 62 G HA2 0.606 4.553 3.960 -0.022 0.000 0.304 62 G HA3 0.606 4.553 3.960 -0.022 0.000 0.304 62 G C 0.098 175.009 174.900 0.018 0.000 1.175 62 G CA 0.283 45.388 45.100 0.008 0.000 0.907 62 G HN 0.466 nan 8.290 nan 0.000 0.509 63 T N 0.846 115.419 114.554 0.031 0.000 2.832 63 T HA 0.484 4.821 4.350 -0.022 0.000 0.296 63 T C 0.583 175.307 174.700 0.040 0.000 0.968 63 T CA 0.022 62.142 62.100 0.033 0.000 1.107 63 T CB 0.862 69.752 68.868 0.037 0.000 0.916 63 T HN 0.761 nan 8.240 nan 0.000 0.517 64 T N 1.197 115.770 114.554 0.033 0.000 2.807 64 T HA 0.705 5.042 4.350 -0.022 0.000 0.279 64 T C -0.325 174.394 174.700 0.032 0.000 0.993 64 T CA -0.890 61.230 62.100 0.035 0.000 0.970 64 T CB 0.511 69.398 68.868 0.032 0.000 0.950 64 T HN 0.443 nan 8.240 nan 0.000 0.441 65 I N 2.652 123.241 120.570 0.032 0.000 2.339 65 I HA 0.550 4.706 4.170 -0.022 0.000 0.290 65 I C 0.832 176.966 176.117 0.027 0.000 0.994 65 I CA -0.892 60.424 61.300 0.026 0.000 1.191 65 I CB 1.526 39.540 38.000 0.022 0.000 1.343 65 I HN 0.924 nan 8.210 nan 0.000 0.458 66 G N 5.732 114.548 108.800 0.027 0.000 2.343 66 G HA2 0.571 4.518 3.960 -0.022 0.000 0.319 66 G HA3 0.571 4.518 3.960 -0.022 0.000 0.319 66 G C -0.672 174.241 174.900 0.021 0.000 1.126 66 G CA -0.344 44.773 45.100 0.028 0.000 0.889 66 G HN 0.339 nan 8.290 nan 0.000 0.457 67 V N 2.664 122.589 119.914 0.018 0.000 2.481 67 V HA 0.598 4.705 4.120 -0.022 0.000 0.286 67 V C -0.332 175.769 176.094 0.012 0.000 1.042 67 V CA -0.497 61.811 62.300 0.013 0.000 0.928 67 V CB 1.238 33.067 31.823 0.010 0.000 0.986 67 V HN 0.563 nan 8.190 nan 0.000 0.462 68 L N 6.469 127.698 121.223 0.009 0.000 2.464 68 L HA 0.578 4.905 4.340 -0.022 0.000 0.266 68 L C -2.545 174.328 176.870 0.005 0.000 0.965 68 L CA -1.288 53.556 54.840 0.007 0.000 0.833 68 L CB 2.015 44.078 42.059 0.006 0.000 1.296 68 L HN 0.396 nan 8.230 nan 0.000 0.405 73 T N -1.004 113.550 114.554 -0.001 0.000 3.021 73 T HA 0.604 4.941 4.350 -0.022 0.000 0.245 73 T C 1.035 175.734 174.700 -0.002 0.000 1.028 73 T CA 1.788 63.887 62.100 -0.001 0.000 1.139 73 T CB 0.417 69.283 68.868 -0.002 0.000 0.884 73 T HN 1.254 nan 8.240 nan 0.000 0.457 74 S N -0.605 115.093 115.700 -0.003 0.000 2.595 74 S HA 0.667 5.123 4.470 -0.022 0.000 0.270 74 S C -0.096 174.501 174.600 -0.005 0.000 1.145 74 S CA 0.295 58.493 58.200 -0.003 0.000 0.825 74 S CB 0.311 63.509 63.200 -0.003 0.000 1.107 74 S HN 0.765 nan 8.310 nan 0.000 0.461 75 E N -2.450 117.749 120.200 -0.003 0.000 8.435 75 E HA 0.419 4.755 4.350 -0.022 0.000 0.217 75 E C 0.809 177.409 176.600 0.001 0.000 1.449 75 E CA 1.731 58.130 56.400 -0.002 0.000 2.520 75 E CB -2.185 27.515 29.700 0.001 0.000 1.364 75 E HN 2.543 nan 8.360 nan 0.000 0.460 76 I N -1.280 119.293 120.570 0.004 0.000 4.710 76 I HA 0.944 5.101 4.170 -0.022 0.000 0.168 76 I C 1.213 177.332 176.117 0.003 0.000 0.791 76 I CA 0.881 62.184 61.300 0.005 0.000 1.936 76 I CB 0.628 38.636 38.000 0.014 0.000 1.185 76 I HN 1.787 nan 8.210 nan 0.000 0.388 77 S N -0.444 115.268 115.700 0.021 0.000 2.537 77 S HA 0.422 4.878 4.470 -0.022 0.000 0.301 77 S C 0.153 174.786 174.600 0.054 0.000 1.092 77 S CA -0.156 58.074 58.200 0.050 0.000 1.048 77 S CB 1.095 64.356 63.200 0.102 0.000 1.053 77 S HN 0.607 nan 8.310 nan 0.000 0.501 78 D N 2.706 123.141 120.400 0.058 0.000 2.317 78 D HA 0.069 4.696 4.640 -0.022 0.000 0.211 78 D C 1.744 178.071 176.300 0.045 0.000 0.966 78 D CA 0.748 54.774 54.000 0.043 0.000 0.876 78 D CB -0.008 40.813 40.800 0.035 0.000 0.927 78 D HN 0.601 nan 8.370 nan 0.000 0.519 79 A N 0.478 123.338 122.820 0.066 0.000 2.119 79 A HA -0.006 4.300 4.320 -0.022 0.000 0.217 79 A C 1.231 178.841 177.584 0.044 0.000 1.153 79 A CA 0.299 52.364 52.037 0.046 0.000 0.692 79 A CB 0.074 19.097 19.000 0.038 0.000 0.799 79 A HN 0.032 nan 8.150 nan 0.000 0.458 80 V N 1.394 121.339 119.914 0.052 0.000 2.488 80 V HA 0.098 4.205 4.120 -0.022 0.000 0.277 80 V C 0.452 176.563 176.094 0.030 0.000 1.046 80 V CA -0.221 62.103 62.300 0.041 0.000 0.986 80 V CB 1.168 33.015 31.823 0.041 0.000 0.989 80 V HN 0.409 nan 8.190 nan 0.000 0.475 81 D N 3.289 123.704 120.400 0.026 0.000 2.202 81 D HA 0.118 4.744 4.640 -0.022 0.000 0.214 81 D C 0.403 176.715 176.300 0.019 0.000 0.967 81 D CA 1.195 55.207 54.000 0.021 0.000 0.871 81 D CB 0.412 41.224 40.800 0.020 0.000 1.020 81 D HN 0.422 nan 8.370 nan 0.000 0.474 82 I N 2.620 123.202 120.570 0.020 0.000 2.347 82 I HA 0.210 4.367 4.170 -0.022 0.000 0.283 82 I C -2.466 173.661 176.117 0.018 0.000 1.058 82 I CA -2.033 59.278 61.300 0.018 0.000 1.202 82 I CB 1.548 39.558 38.000 0.017 0.000 1.386 82 I HN -0.273 nan 8.210 nan 0.000 0.475 83 P HA 0.241 nan 4.420 nan 0.000 0.281 83 P C -0.633 176.674 177.300 0.012 0.000 1.286 83 P CA -0.147 62.962 63.100 0.015 0.000 0.772 83 P CB 0.484 32.192 31.700 0.014 0.000 0.862 84 I N 5.067 125.644 120.570 0.012 0.000 2.337 84 I HA 0.170 4.327 4.170 -0.022 0.000 0.285 84 I C -0.012 176.110 176.117 0.008 0.000 1.041 84 I CA -0.703 60.602 61.300 0.009 0.000 1.199 84 I CB 1.138 39.143 38.000 0.009 0.000 1.370 84 I HN 0.027 nan 8.210 nan 0.000 0.470 85 V N 6.255 126.173 119.914 0.007 0.000 2.407 85 V HA 0.253 4.359 4.120 -0.022 0.000 0.278 85 V C 1.355 177.452 176.094 0.005 0.000 1.037 85 V CA -0.250 62.054 62.300 0.005 0.000 0.900 85 V CB 1.251 33.077 31.823 0.005 0.000 0.983 85 V HN 0.847 nan 8.190 nan 0.000 0.459 86 T N 0.107 114.663 114.554 0.004 0.000 3.023 86 T HA 0.258 4.594 4.350 -0.022 0.000 0.249 86 T C 1.595 176.297 174.700 0.003 0.000 1.050 86 T CA 0.980 63.083 62.100 0.004 0.000 1.088 86 T CB 0.385 69.255 68.868 0.004 0.000 0.946 86 T HN 1.481 nan 8.240 nan 0.000 0.480 87 G N 1.748 110.549 108.800 0.003 0.000 2.245 87 G HA2 -0.263 3.684 3.960 -0.022 0.000 0.264 87 G HA3 -0.263 3.684 3.960 -0.022 0.000 0.264 87 G C 0.729 175.631 174.900 0.003 0.000 0.985 87 G CA 0.446 45.547 45.100 0.002 0.000 0.625 87 G HN 0.580 nan 8.290 nan 0.000 0.536 88 L N 1.519 122.744 121.223 0.003 0.000 2.711 88 L HA 0.281 4.608 4.340 -0.022 0.000 0.242 88 L C 2.404 179.276 176.870 0.004 0.000 1.153 88 L CA 0.521 55.363 54.840 0.003 0.000 0.898 88 L CB -1.188 40.873 42.059 0.004 0.000 1.044 88 L HN 0.789 nan 8.230 nan 0.000 0.437 89 G N 1.169 109.970 108.800 0.003 0.000 2.698 89 G HA2 -0.464 3.483 3.960 -0.022 0.000 0.337 89 G HA3 -0.464 3.483 3.960 -0.022 0.000 0.337 89 G C 1.018 175.920 174.900 0.004 0.000 1.286 89 G CA 0.925 46.027 45.100 0.003 0.000 1.000 89 G HN 0.469 nan 8.290 nan 0.000 0.547 90 S N 1.052 116.754 115.700 0.004 0.000 2.607 90 S HA 0.554 5.011 4.470 -0.022 0.000 0.224 90 S C 1.175 175.779 174.600 0.007 0.000 0.969 90 S CA 1.253 59.456 58.200 0.006 0.000 0.927 90 S CB -0.039 63.164 63.200 0.005 0.000 0.772 90 S HN 1.598 nan 8.310 nan 0.000 0.533 91 A N 1.716 124.540 122.820 0.006 0.000 2.336 91 A HA 0.732 5.038 4.320 -0.022 0.000 0.291 91 A C 0.256 177.845 177.584 0.007 0.000 1.266 91 A CA -0.784 51.258 52.037 0.007 0.000 0.891 91 A CB 0.317 19.321 19.000 0.006 0.000 1.366 91 A HN 0.182 nan 8.150 nan 0.000 0.507 92 R N 1.105 121.610 120.500 0.007 0.000 2.308 92 R HA 0.245 4.572 4.340 -0.022 0.000 0.325 92 R C -1.222 175.081 176.300 0.005 0.000 1.161 92 R CA -0.265 55.839 56.100 0.007 0.000 1.022 92 R CB -0.353 29.952 30.300 0.008 0.000 1.091 92 R HN 0.520 nan 8.270 nan 0.000 0.497 93 D N 2.206 122.609 120.400 0.005 0.000 2.848 93 D HA -0.076 4.551 4.640 -0.022 0.000 0.232 93 D C 0.359 176.661 176.300 0.002 0.000 1.107 93 D CA 0.136 54.139 54.000 0.004 0.000 1.020 93 D CB -0.519 40.283 40.800 0.004 0.000 1.148 93 D HN 0.563 nan 8.370 nan 0.000 0.453 94 N N -0.156 118.545 118.700 0.002 0.000 2.648 94 N HA -0.096 4.631 4.740 -0.022 0.000 0.210 94 N C 0.886 176.394 175.510 -0.004 0.000 1.464 94 N CA 0.048 53.096 53.050 -0.002 0.000 0.890 94 N CB -0.150 38.337 38.487 -0.000 0.000 1.179 94 N HN 0.175 nan 8.380 nan 0.000 0.476 95 I N 0.098 120.666 120.570 -0.003 0.000 2.353 95 I HA -0.215 3.942 4.170 -0.022 0.000 0.248 95 I C 2.488 178.601 176.117 -0.007 0.000 1.119 95 I CA 0.545 61.843 61.300 -0.004 0.000 1.417 95 I CB -0.478 37.522 38.000 -0.000 0.000 1.078 95 I HN 0.438 nan 8.210 nan 0.000 0.421 96 N N 1.307 120.003 118.700 -0.007 0.000 2.013 96 N HA -0.206 4.521 4.740 -0.022 0.000 0.195 96 N C 2.001 177.498 175.510 -0.021 0.000 1.051 96 N CA 2.036 55.078 53.050 -0.012 0.000 0.851 96 N CB -0.311 38.169 38.487 -0.011 0.000 1.044 96 N HN 0.332 nan 8.380 nan 0.000 0.422 97 A N 1.406 124.212 122.820 -0.022 0.000 1.884 97 A HA -0.162 4.145 4.320 -0.022 0.000 0.219 97 A C 2.596 180.164 177.584 -0.027 0.000 1.197 97 A CA 1.546 53.566 52.037 -0.028 0.000 0.637 97 A CB -1.002 17.984 19.000 -0.023 0.000 0.827 97 A HN 0.412 nan 8.150 nan 0.000 0.450 98 L N -0.714 120.497 121.223 -0.020 0.000 2.179 98 L HA -0.047 4.279 4.340 -0.022 0.000 0.208 98 L C 2.256 179.113 176.870 -0.021 0.000 1.096 98 L CA 1.206 56.035 54.840 -0.019 0.000 0.779 98 L CB -0.075 41.976 42.059 -0.013 0.000 0.922 98 L HN 0.362 nan 8.230 nan 0.000 0.443 99 S N -1.409 114.279 115.700 -0.019 0.000 2.548 99 S HA 0.082 4.539 4.470 -0.022 0.000 0.215 99 S C 0.809 175.393 174.600 -0.028 0.000 0.976 99 S CA -0.175 58.014 58.200 -0.019 0.000 0.908 99 S CB 0.271 63.464 63.200 -0.011 0.000 0.781 99 S HN 0.183 nan 8.310 nan 0.000 0.519 100 S N 2.392 118.070 115.700 -0.036 0.000 2.585 100 S HA 0.308 4.765 4.470 -0.022 0.000 0.277 100 S C 0.945 175.504 174.600 -0.070 0.000 1.241 100 S CA -0.811 57.357 58.200 -0.053 0.000 1.041 100 S CB 0.861 64.028 63.200 -0.054 0.000 0.987 100 S HN 0.312 nan 8.310 nan 0.000 0.512 101 N N 0.545 119.186 118.700 -0.098 0.000 2.142 101 N HA -0.024 4.703 4.740 -0.022 0.000 0.186 101 N C 0.038 175.468 175.510 -0.134 0.000 1.023 101 N CA 1.104 54.080 53.050 -0.123 0.000 0.852 101 N CB 0.141 38.524 38.487 -0.174 0.000 0.998 101 N HN 0.261 nan 8.380 nan 0.000 0.424 102 V N 0.811 120.632 119.914 -0.156 0.000 2.971 102 V HA 0.402 4.508 4.120 -0.022 0.000 0.309 102 V C -1.002 175.025 176.094 -0.112 0.000 1.130 102 V CA -0.818 61.395 62.300 -0.146 0.000 0.964 102 V CB 2.909 34.601 31.823 -0.219 0.000 1.029 102 V HN -0.023 nan 8.190 nan 0.000 0.427 103 L N 3.500 124.674 121.223 -0.082 0.000 2.362 103 L HA 0.811 5.138 4.340 -0.022 0.000 0.275 103 L C -0.959 175.877 176.870 -0.056 0.000 0.998 103 L CA -0.252 54.548 54.840 -0.067 0.000 0.820 103 L CB 2.014 44.033 42.059 -0.066 0.000 1.270 103 L HN 0.479 nan 8.230 nan 0.000 0.415 104 V N 4.211 124.100 119.914 -0.043 0.000 2.409 104 V HA 0.742 4.849 4.120 -0.022 0.000 0.291 104 V C 0.073 176.152 176.094 -0.026 0.000 1.020 104 V CA -0.651 61.633 62.300 -0.028 0.000 0.848 104 V CB 1.425 33.241 31.823 -0.011 0.000 0.990 104 V HN 0.867 nan 8.190 nan 0.000 0.430 105 A N 4.736 127.537 122.820 -0.032 0.000 2.289 105 A HA 0.746 5.053 4.320 -0.022 0.000 0.298 105 A C -0.440 177.146 177.584 0.003 0.000 1.208 105 A CA -0.413 51.611 52.037 -0.022 0.000 0.845 105 A CB 0.866 19.838 19.000 -0.047 0.000 1.125 105 A HN 0.722 nan 8.150 nan 0.000 0.517 106 V N 3.345 123.266 119.914 0.012 0.000 2.328 106 V HA 0.651 4.758 4.120 -0.022 0.000 0.278 106 V C 0.943 177.053 176.094 0.027 0.000 1.021 106 V CA 0.733 63.046 62.300 0.021 0.000 0.838 106 V CB -0.136 31.700 31.823 0.022 0.000 0.999 106 V HN 1.938 nan 8.190 nan 0.000 0.447 107 G N 4.747 113.568 108.800 0.034 0.000 2.741 107 G HA2 0.025 3.971 3.960 -0.022 0.000 0.222 107 G HA3 0.025 3.971 3.960 -0.022 0.000 0.222 107 G C -0.970 173.960 174.900 0.050 0.000 1.364 107 G CA 0.249 45.373 45.100 0.040 0.000 0.866 107 G HN 1.098 nan 8.290 nan 0.000 0.555 108 M N -0.485 119.147 119.600 0.054 0.000 2.534 108 M HA 0.751 5.218 4.480 -0.022 0.000 0.280 108 M C -0.084 176.249 176.300 0.055 0.000 1.217 108 M CA 0.753 56.096 55.300 0.072 0.000 0.893 108 M CB 1.722 34.385 32.600 0.105 0.000 1.730 108 M HN 2.601 nan 8.290 nan 0.000 0.483 109 G N 2.715 111.551 108.800 0.060 0.000 2.451 109 G HA2 0.504 4.451 3.960 -0.022 0.000 0.292 109 G HA3 0.504 4.451 3.960 -0.022 0.000 0.292 109 G C -3.065 171.864 174.900 0.049 0.000 1.427 109 G CA -0.798 44.327 45.100 0.041 0.000 0.792 109 G HN 0.473 nan 8.290 nan 0.000 0.498 110 P HA -0.059 nan 4.420 nan 0.000 0.214 110 P C 2.151 179.480 177.300 0.047 0.000 1.163 110 P CA 2.180 65.301 63.100 0.034 0.000 0.889 110 P CB 0.052 31.762 31.700 0.017 0.000 0.790 111 G N -0.988 107.833 108.800 0.036 0.000 2.491 111 G HA2 -0.296 3.650 3.960 -0.022 0.000 0.218 111 G HA3 -0.296 3.650 3.960 -0.022 0.000 0.218 111 G C 1.507 176.431 174.900 0.040 0.000 1.180 111 G CA 1.875 46.995 45.100 0.033 0.000 0.774 111 G HN 0.206 nan 8.290 nan 0.000 0.562 112 T N 1.580 116.160 114.554 0.043 0.000 2.821 112 T HA 0.070 4.407 4.350 -0.022 0.000 0.267 112 T C 2.797 177.531 174.700 0.057 0.000 1.046 112 T CA 1.454 63.576 62.100 0.036 0.000 1.139 112 T CB -0.367 68.524 68.868 0.038 0.000 0.871 112 T HN 0.405 nan 8.240 nan 0.000 0.454 113 A N 1.510 124.412 122.820 0.136 0.000 1.908 113 A HA 0.111 4.417 4.320 -0.022 0.000 0.218 113 A C 2.636 180.364 177.584 0.240 0.000 1.181 113 A CA 1.864 54.084 52.037 0.306 0.000 0.627 113 A CB -1.077 18.099 19.000 0.293 0.000 0.818 113 A HN 0.512 nan 8.150 nan 0.000 0.445 114 A N -0.284 122.617 122.820 0.136 0.000 1.873 114 A HA -0.160 4.147 4.320 -0.022 0.000 0.215 114 A C 1.940 179.560 177.584 0.060 0.000 1.186 114 A CA 1.626 53.723 52.037 0.100 0.000 0.616 114 A CB -0.534 18.505 19.000 0.065 0.000 0.823 114 A HN 0.623 nan 8.150 nan 0.000 0.442 115 E N -0.399 119.816 120.200 0.025 0.000 2.106 115 E HA -0.110 4.226 4.350 -0.022 0.000 0.192 115 E C 1.978 178.545 176.600 -0.055 0.000 0.984 115 E CA 1.219 57.614 56.400 -0.010 0.000 0.806 115 E CB -0.231 29.460 29.700 -0.014 0.000 0.750 115 E HN 0.392 nan 8.360 nan 0.000 0.458 116 V N 1.306 121.149 119.914 -0.118 0.000 2.343 116 V HA -0.263 3.844 4.120 -0.022 0.000 0.247 116 V C 2.297 178.263 176.094 -0.214 0.000 1.051 116 V CA 1.838 63.966 62.300 -0.288 0.000 1.036 116 V CB -0.640 30.772 31.823 -0.684 0.000 0.654 116 V HN 0.314 nan 8.190 nan 0.000 0.451 117 A N -0.252 122.548 122.820 -0.033 0.000 1.930 117 A HA -0.104 4.203 4.320 -0.022 0.000 0.217 117 A C 2.205 179.817 177.584 0.047 0.000 1.175 117 A CA 1.500 53.607 52.037 0.117 0.000 0.627 117 A CB -0.472 18.700 19.000 0.287 0.000 0.815 117 A HN 0.491 nan 8.150 nan 0.000 0.443 118 L N -0.779 120.460 121.223 0.026 0.000 2.042 118 L HA -0.234 4.093 4.340 -0.022 0.000 0.210 118 L C 3.130 179.992 176.870 -0.013 0.000 1.076 118 L CA 1.244 56.089 54.840 0.009 0.000 0.749 118 L CB -0.761 41.302 42.059 0.006 0.000 0.893 118 L HN 0.463 nan 8.230 nan 0.000 0.432 119 A N 0.403 123.201 122.820 -0.037 0.000 1.877 119 A HA -0.173 4.134 4.320 -0.022 0.000 0.216 119 A C 2.264 179.821 177.584 -0.045 0.000 1.186 119 A CA 1.420 53.429 52.037 -0.048 0.000 0.620 119 A CB -0.740 18.217 19.000 -0.071 0.000 0.822 119 A HN 0.343 nan 8.150 nan 0.000 0.443 120 L N -0.522 120.670 121.223 -0.052 0.000 2.012 120 L HA -0.258 4.069 4.340 -0.022 0.000 0.210 120 L C 2.678 179.535 176.870 -0.021 0.000 1.073 120 L CA 2.121 56.938 54.840 -0.039 0.000 0.748 120 L CB -0.571 41.469 42.059 -0.031 0.000 0.891 120 L HN 0.484 nan 8.230 nan 0.000 0.431 121 K N 0.607 121.003 120.400 -0.007 0.000 2.074 121 K HA -0.205 4.101 4.320 -0.022 0.000 0.209 121 K C 1.748 178.343 176.600 -0.008 0.000 1.048 121 K CA 1.618 57.904 56.287 -0.002 0.000 0.926 121 K CB -0.100 32.406 32.500 0.010 0.000 0.713 121 K HN 0.314 nan 8.250 nan 0.000 0.444 122 A N 0.704 123.516 122.820 -0.013 0.000 2.276 122 A HA 0.054 4.361 4.320 -0.022 0.000 0.212 122 A C 0.231 177.803 177.584 -0.020 0.000 1.230 122 A CA 0.469 52.497 52.037 -0.015 0.000 0.844 122 A CB -0.135 18.855 19.000 -0.016 0.000 0.860 122 A HN 0.438 nan 8.150 nan 0.000 0.486 123 K N -0.983 119.404 120.400 -0.022 0.000 3.160 123 K HA -0.132 4.174 4.320 -0.022 0.000 0.280 123 K C -0.551 176.034 176.600 -0.025 0.000 1.154 123 K CA 1.004 57.277 56.287 -0.023 0.000 0.822 123 K CB -1.274 31.215 32.500 -0.019 0.000 1.239 123 K HN 0.506 nan 8.250 nan 0.000 0.489 124 K N 0.683 121.065 120.400 -0.030 0.000 2.159 124 K HA 0.362 4.669 4.320 -0.022 0.000 0.266 124 K C -2.482 174.100 176.600 -0.031 0.000 0.975 124 K CA -2.075 54.192 56.287 -0.033 0.000 0.865 124 K CB 1.390 33.866 32.500 -0.040 0.000 1.087 124 K HN -0.099 nan 8.250 nan 0.000 0.446 125 P HA 0.062 nan 4.420 nan 0.000 0.271 125 P C -0.415 176.890 177.300 0.010 0.000 1.216 125 P CA -0.397 62.720 63.100 0.028 0.000 0.776 125 P CB 0.772 32.527 31.700 0.092 0.000 0.881 126 V N 1.357 121.282 119.914 0.019 0.000 2.588 126 V HA 0.522 4.629 4.120 -0.022 0.000 0.304 126 V C -0.512 175.615 176.094 0.055 0.000 1.042 126 V CA -0.956 61.334 62.300 -0.017 0.000 0.877 126 V CB 1.893 33.647 31.823 -0.114 0.000 0.996 126 V HN 0.206 nan 8.190 nan 0.000 0.425 127 V N 6.094 126.030 119.914 0.036 0.000 2.439 127 V HA 0.496 4.602 4.120 -0.022 0.000 0.282 127 V C 0.018 176.121 176.094 0.016 0.000 1.039 127 V CA -0.449 61.883 62.300 0.054 0.000 0.913 127 V CB 1.300 33.135 31.823 0.020 0.000 0.983 127 V HN 0.825 nan 8.190 nan 0.000 0.460 128 L N 5.981 127.223 121.223 0.033 0.000 2.295 128 L HA 0.524 4.851 4.340 -0.022 0.000 0.281 128 L C -0.737 176.156 176.870 0.040 0.000 1.018 128 L CA -0.425 54.432 54.840 0.028 0.000 0.841 128 L CB 1.424 43.513 42.059 0.049 0.000 1.218 128 L HN 0.456 nan 8.230 nan 0.000 0.424 129 L N 3.653 124.895 121.223 0.031 0.000 2.305 129 L HA 0.707 5.034 4.340 -0.022 0.000 0.284 129 L C 0.871 177.762 176.870 0.035 0.000 1.013 129 L CA 0.355 55.215 54.840 0.032 0.000 0.819 129 L CB 1.377 43.452 42.059 0.026 0.000 1.227 129 L HN 0.735 nan 8.230 nan 0.000 0.417 130 G N 2.165 110.987 108.800 0.038 0.000 2.160 130 G HA2 -0.286 3.660 3.960 -0.022 0.000 0.251 130 G HA3 -0.286 3.660 3.960 -0.022 0.000 0.251 130 G C 0.320 175.247 174.900 0.045 0.000 1.008 130 G CA 0.590 45.713 45.100 0.037 0.000 0.724 130 G HN 1.048 nan 8.290 nan 0.000 0.514 131 T N -2.191 112.397 114.554 0.058 0.000 2.899 131 T HA 0.667 5.004 4.350 -0.022 0.000 0.284 131 T C 0.518 175.260 174.700 0.069 0.000 1.004 131 T CA -0.383 61.763 62.100 0.076 0.000 1.043 131 T CB 1.928 70.865 68.868 0.114 0.000 1.013 131 T HN 0.281 nan 8.240 nan 0.000 0.518 132 Q N 1.098 120.938 119.800 0.066 0.000 2.272 132 Q HA 0.251 4.578 4.340 -0.022 0.000 0.192 132 Q C -1.663 174.371 176.000 0.055 0.000 1.059 132 Q CA -1.984 53.849 55.803 0.049 0.000 1.084 132 Q CB -0.052 28.706 28.738 0.034 0.000 1.139 132 Q HN 0.450 nan 8.270 nan 0.000 0.593 133 P HA -0.124 nan 4.420 nan 0.000 0.217 133 P C 0.647 177.972 177.300 0.041 0.000 1.151 133 P CA 1.266 64.390 63.100 0.040 0.000 0.828 133 P CB 0.272 31.988 31.700 0.027 0.000 0.788 134 E N 0.034 120.249 120.200 0.026 0.000 2.086 134 E HA -0.232 4.104 4.350 -0.022 0.000 0.205 134 E C 2.107 178.719 176.600 0.020 0.000 1.027 134 E CA 2.077 58.481 56.400 0.006 0.000 0.830 134 E CB -1.108 28.580 29.700 -0.021 0.000 0.751 134 E HN 0.190 nan 8.360 nan 0.000 0.456 135 A N 0.566 123.420 122.820 0.056 0.000 1.898 135 A HA -0.153 4.154 4.320 -0.022 0.000 0.214 135 A C 1.992 179.711 177.584 0.226 0.000 1.183 135 A CA 1.320 53.432 52.037 0.125 0.000 0.622 135 A CB -0.383 18.752 19.000 0.225 0.000 0.824 135 A HN 0.176 nan 8.150 nan 0.000 0.444 136 E N -0.042 120.264 120.200 0.176 0.000 2.085 136 E HA -0.218 4.119 4.350 -0.022 0.000 0.194 136 E C 2.046 178.716 176.600 0.115 0.000 0.994 136 E CA 1.637 58.130 56.400 0.155 0.000 0.801 136 E CB -0.120 29.638 29.700 0.096 0.000 0.743 136 E HN 0.569 nan 8.360 nan 0.000 0.453 137 K N -0.166 120.284 120.400 0.083 0.000 2.062 137 K HA -0.095 4.212 4.320 -0.022 0.000 0.205 137 K C 1.956 178.586 176.600 0.050 0.000 1.051 137 K CA 0.854 57.173 56.287 0.053 0.000 0.941 137 K CB -0.182 32.344 32.500 0.043 0.000 0.719 137 K HN 0.049 nan 8.250 nan 0.000 0.440 138 F N 0.963 120.838 119.950 -0.124 0.000 2.069 138 F HA -0.191 4.326 4.527 -0.016 0.000 0.298 138 F C 1.668 177.340 175.800 -0.214 0.000 1.113 138 F CA 1.538 59.401 58.000 -0.230 0.000 1.214 138 F CB -0.415 38.337 39.000 -0.413 0.000 0.978 138 F HN -0.090 nan 8.300 nan 0.000 0.474 139 F N 0.130 120.019 119.950 -0.101 0.000 2.186 139 F HA -0.185 4.337 4.527 -0.007 0.000 0.299 139 F C 2.488 178.155 175.800 -0.221 0.000 1.090 139 F CA 1.583 59.436 58.000 -0.244 0.000 1.307 139 F CB -1.042 37.936 39.000 -0.036 0.000 1.019 139 F HN -0.113 nan 8.300 nan 0.000 0.489 140 T N -0.718 113.851 114.554 0.025 0.000 2.788 140 T HA -0.217 4.119 4.350 -0.022 0.000 0.268 140 T C 2.244 176.891 174.700 -0.088 0.000 1.044 140 T CA 1.629 63.709 62.100 -0.034 0.000 1.139 140 T CB -0.520 68.340 68.868 -0.013 0.000 0.867 140 T HN 0.402 nan 8.240 nan 0.000 0.454 141 S N 1.518 117.139 115.700 -0.133 0.000 2.399 141 S HA -0.012 4.444 4.470 -0.022 0.000 0.231 141 S C 2.065 176.543 174.600 -0.203 0.000 1.022 141 S CA 0.725 58.834 58.200 -0.151 0.000 0.983 141 S CB -0.719 62.403 63.200 -0.131 0.000 0.803 141 S HN 0.453 nan 8.310 nan 0.000 0.480 142 L N 0.547 121.579 121.223 -0.318 0.000 2.005 142 L HA 0.121 4.447 4.340 -0.022 0.000 0.207 142 L C 0.574 177.366 176.870 -0.131 0.000 1.072 142 L CA 1.348 56.033 54.840 -0.257 0.000 0.744 142 L CB -0.291 41.588 42.059 -0.300 0.000 0.895 142 L HN 0.356 nan 8.230 nan 0.000 0.433 143 D N -1.604 118.735 120.400 -0.103 0.000 2.337 143 D HA 0.274 4.901 4.640 -0.022 0.000 0.238 143 D C 0.410 176.658 176.300 -0.086 0.000 1.331 143 D CA 0.029 53.982 54.000 -0.078 0.000 0.967 143 D CB 1.459 42.221 40.800 -0.064 0.000 1.382 143 D HN 0.064 nan 8.370 nan 0.000 0.549 144 A N 1.686 124.457 122.820 -0.082 0.000 2.070 144 A HA 0.078 4.385 4.320 -0.022 0.000 0.220 144 A C 1.936 179.452 177.584 -0.114 0.000 1.159 144 A CA 1.658 53.642 52.037 -0.089 0.000 0.656 144 A CB -0.162 18.800 19.000 -0.064 0.000 0.800 144 A HN 0.501 nan 8.150 nan 0.000 0.453 145 G N -1.144 107.598 108.800 -0.096 0.000 2.623 145 G HA2 0.129 4.076 3.960 -0.022 0.000 0.214 145 G HA3 0.129 4.076 3.960 -0.022 0.000 0.214 145 G C 1.247 176.066 174.900 -0.135 0.000 1.138 145 G CA 0.563 45.608 45.100 -0.092 0.000 0.794 145 G HN 0.434 nan 8.290 nan 0.000 0.535 146 L N 0.397 121.525 121.223 -0.158 0.000 2.664 146 L HA 0.277 4.604 4.340 -0.022 0.000 0.233 146 L C -0.023 176.685 176.870 -0.271 0.000 1.113 146 L CA -0.037 54.711 54.840 -0.154 0.000 0.896 146 L CB 0.960 42.969 42.059 -0.083 0.000 1.163 146 L HN -0.090 nan 8.230 nan 0.000 0.497 147 V N -0.319 119.382 119.914 -0.356 0.000 2.394 147 V HA 0.248 4.355 4.120 -0.022 0.000 0.282 147 V C -0.943 174.858 176.094 -0.488 0.000 1.031 147 V CA -0.497 61.628 62.300 -0.292 0.000 0.881 147 V CB 1.195 32.947 31.823 -0.117 0.000 0.982 147 V HN 0.192 nan 8.190 nan 0.000 0.451 148 H N 2.281 121.342 119.070 -0.014 0.000 2.658 148 H HA 0.589 5.132 4.556 -0.021 0.000 0.337 148 H C -0.622 174.706 175.328 0.000 0.000 1.009 148 H CA -0.639 55.403 56.048 -0.009 0.000 1.231 148 H CB 1.821 31.571 29.762 -0.020 0.000 1.508 148 H HN 0.439 nan 8.280 nan 0.000 0.517 149 V N 2.444 122.420 119.914 0.104 0.000 2.439 149 V HA 0.658 4.765 4.120 -0.022 0.000 0.282 149 V C 0.278 176.414 176.094 0.070 0.000 1.039 149 V CA -0.549 61.796 62.300 0.074 0.000 0.913 149 V CB 1.136 32.994 31.823 0.058 0.000 0.983 149 V HN 0.938 nan 8.190 nan 0.000 0.460 150 A N 3.469 126.322 122.820 0.055 0.000 2.355 150 A HA 0.841 5.147 4.320 -0.022 0.000 0.324 150 A C 0.759 178.364 177.584 0.035 0.000 1.117 150 A CA 0.057 52.118 52.037 0.041 0.000 0.785 150 A CB 1.804 20.824 19.000 0.033 0.000 1.254 150 A HN 1.073 nan 8.150 nan 0.000 0.453 151 A N 1.067 123.905 122.820 0.030 0.000 1.984 151 A HA 0.420 4.727 4.320 -0.022 0.000 0.214 151 A C 0.544 178.142 177.584 0.024 0.000 1.173 151 A CA 1.727 53.780 52.037 0.027 0.000 0.673 151 A CB -0.218 18.796 19.000 0.024 0.000 0.830 151 A HN 0.954 nan 8.150 nan 0.000 0.453 152 D N -4.083 116.331 120.400 0.023 0.000 2.768 152 D HA 0.306 4.932 4.640 -0.022 0.000 0.327 152 D C 0.481 176.793 176.300 0.020 0.000 1.302 152 D CA -0.102 53.911 54.000 0.021 0.000 0.897 152 D CB 0.455 41.267 40.800 0.019 0.000 1.420 152 D HN -0.181 nan 8.370 nan 0.000 0.494 153 V N 0.253 120.180 119.914 0.020 0.000 2.295 153 V HA -0.141 3.966 4.120 -0.022 0.000 0.246 153 V C 2.558 178.663 176.094 0.019 0.000 1.049 153 V CA 2.824 65.136 62.300 0.021 0.000 1.024 153 V CB -1.163 30.673 31.823 0.023 0.000 0.648 153 V HN 0.779 nan 8.190 nan 0.000 0.447 154 A N 0.479 123.311 122.820 0.020 0.000 1.908 154 A HA -0.156 4.150 4.320 -0.022 0.000 0.218 154 A C 2.423 180.015 177.584 0.014 0.000 1.181 154 A CA 2.151 54.200 52.037 0.021 0.000 0.627 154 A CB -1.327 17.688 19.000 0.025 0.000 0.818 154 A HN 0.548 nan 8.150 nan 0.000 0.445 155 G N -0.593 108.216 108.800 0.015 0.000 2.440 155 G HA2 -0.026 3.920 3.960 -0.022 0.000 0.218 155 G HA3 -0.026 3.920 3.960 -0.022 0.000 0.218 155 G C 1.766 176.669 174.900 0.004 0.000 1.154 155 G CA 1.571 46.678 45.100 0.012 0.000 0.767 155 G HN 0.850 nan 8.290 nan 0.000 0.552 156 A N 0.819 123.644 122.820 0.008 0.000 1.908 156 A HA 0.006 4.312 4.320 -0.022 0.000 0.218 156 A C 2.344 179.923 177.584 -0.007 0.000 1.181 156 A CA 1.398 53.437 52.037 0.003 0.000 0.627 156 A CB -0.285 18.723 19.000 0.013 0.000 0.818 156 A HN 0.296 nan 8.150 nan 0.000 0.445 157 I N -0.220 120.350 120.570 0.000 0.000 2.315 157 I HA -0.201 3.956 4.170 -0.022 0.000 0.248 157 I C 2.899 179.016 176.117 -0.002 0.000 1.117 157 I CA 1.329 62.628 61.300 -0.002 0.000 1.404 157 I CB -1.466 36.483 38.000 -0.084 0.000 1.071 157 I HN 0.377 nan 8.210 nan 0.000 0.419 158 A N 0.961 123.775 122.820 -0.009 0.000 1.902 158 A HA -0.124 4.183 4.320 -0.022 0.000 0.217 158 A C 2.588 180.147 177.584 -0.041 0.000 1.181 158 A CA 1.887 53.922 52.037 -0.004 0.000 0.623 158 A CB -0.724 18.276 19.000 0.001 0.000 0.818 158 A HN 0.397 nan 8.150 nan 0.000 0.443 159 A N -0.540 122.235 122.820 -0.076 0.000 1.902 159 A HA -0.021 4.286 4.320 -0.022 0.000 0.217 159 A C 2.220 179.681 177.584 -0.205 0.000 1.181 159 A CA 1.844 53.776 52.037 -0.176 0.000 0.623 159 A CB -0.928 17.959 19.000 -0.189 0.000 0.818 159 A HN 0.407 nan 8.150 nan 0.000 0.443 160 V N 0.088 119.913 119.914 -0.149 0.000 2.343 160 V HA -0.269 3.838 4.120 -0.022 0.000 0.247 160 V C 2.460 178.414 176.094 -0.233 0.000 1.051 160 V CA 2.314 64.476 62.300 -0.231 0.000 1.036 160 V CB -0.659 31.015 31.823 -0.249 0.000 0.654 160 V HN 0.532 nan 8.190 nan 0.000 0.451 161 K N -0.285 120.093 120.400 -0.036 0.000 2.002 161 K HA -0.213 4.094 4.320 -0.022 0.000 0.209 161 K C 2.319 178.910 176.600 -0.016 0.000 1.048 161 K CA 1.712 58.039 56.287 0.066 0.000 0.930 161 K CB -0.291 32.309 32.500 0.167 0.000 0.714 161 K HN 0.509 nan 8.250 nan 0.000 0.438 162 Q N 0.712 120.484 119.800 -0.045 0.000 2.096 162 Q HA -0.199 4.127 4.340 -0.022 0.000 0.208 162 Q C 2.231 178.177 176.000 -0.091 0.000 0.993 162 Q CA 1.546 57.312 55.803 -0.062 0.000 0.862 162 Q CB -0.267 28.420 28.738 -0.085 0.000 0.915 162 Q HN 0.306 nan 8.270 nan 0.000 0.416 163 L N 0.067 121.200 121.223 -0.151 0.000 2.056 163 L HA -0.188 4.138 4.340 -0.022 0.000 0.207 163 L C 2.270 179.065 176.870 -0.125 0.000 1.078 163 L CA 0.819 55.569 54.840 -0.151 0.000 0.749 163 L CB -0.328 41.608 42.059 -0.204 0.000 0.901 163 L HN 0.249 nan 8.230 nan 0.000 0.433 164 L N -0.519 120.613 121.223 -0.152 0.000 2.141 164 L HA -0.159 4.167 4.340 -0.022 0.000 0.209 164 L C 2.870 179.702 176.870 -0.063 0.000 1.094 164 L CA 0.862 55.619 54.840 -0.138 0.000 0.763 164 L CB -0.767 41.173 42.059 -0.198 0.000 0.908 164 L HN 0.229 nan 8.230 nan 0.000 0.437 165 A N 0.664 123.462 122.820 -0.036 0.000 1.908 165 A HA -0.156 4.151 4.320 -0.022 0.000 0.218 165 A C 1.867 179.440 177.584 -0.018 0.000 1.181 165 A CA 2.006 54.036 52.037 -0.012 0.000 0.627 165 A CB -0.757 18.242 19.000 -0.001 0.000 0.818 165 A HN 0.343 nan 8.150 nan 0.000 0.445 166 K N 0.000 120.383 120.400 -0.029 0.000 2.780 166 K HA 0.000 4.307 4.320 -0.022 0.000 0.191 166 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 166 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 166 K HN 0.000 nan 8.250 nan 0.000 0.543