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 1k3f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKSDVFHLG LTKNDLQGAT LAIVPGDPDR VEKIAALMDK PVKLASHREF DATA SEQUENCE TTWRAELDGK PVIVCSTGIG GPSTSIAVEE LAQLGIRTFL RIGTTGAIQP DATA SEQUENCE HINVGDVLVT TASVRLDGAS LHFAPLEFPA VADFECTTAL VEAAKSIGAT DATA SEQUENCE THVGVTASSD TFYPGQERYD TYSGRVVRHF KGSMEEWQAM GVMNYEMESA DATA SEQUENCE TLLTMCASQG LRAGMVAGVI VNRTQQEIPN AETMKQTESH AVKIVVEAAR DATA SEQUENCE RLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 S N 2.878 118.565 115.700 -0.021 0.000 2.420 2 S HA 0.492 4.659 4.470 -0.506 0.000 0.313 2 S C 0.514 175.085 174.600 -0.048 0.000 1.079 2 S CA -0.250 57.914 58.200 -0.060 0.000 1.104 2 S CB 1.085 64.219 63.200 -0.111 0.000 0.969 2 S HN 0.652 nan 8.310 nan 0.000 0.471 3 K N 1.448 121.860 120.400 0.020 0.000 3.226 3 K HA 0.438 4.454 4.320 -0.506 0.000 0.268 3 K C 0.556 177.153 176.600 -0.004 0.000 1.217 3 K CA -0.015 56.332 56.287 0.100 0.000 1.242 3 K CB -1.253 31.402 32.500 0.259 0.000 1.389 3 K HN 1.555 nan 8.250 nan 0.000 0.406 4 S N -0.423 115.154 115.700 -0.205 0.000 3.877 4 S HA -0.108 4.059 4.470 -0.506 0.000 0.520 4 S C -0.789 173.226 174.600 -0.975 0.000 0.778 4 S CA 0.226 58.213 58.200 -0.356 0.000 1.362 4 S CB -2.377 60.727 63.200 -0.160 0.000 0.850 4 S HN 0.660 nan 8.310 nan 0.000 0.695 5 D N 1.302 121.249 120.400 -0.754 0.000 2.479 5 D HA 0.460 4.796 4.640 -0.506 0.000 0.253 5 D C 1.010 176.921 176.300 -0.647 0.000 1.278 5 D CA 1.311 54.818 54.000 -0.822 0.000 1.145 5 D CB 0.732 41.335 40.800 -0.329 0.000 1.118 5 D HN 0.909 nan 8.370 nan 0.000 0.513 6 V N 2.764 122.140 119.914 -0.896 0.000 3.993 6 V HA -0.028 3.788 4.120 -0.506 0.000 0.190 6 V C -0.225 175.844 176.094 -0.040 0.000 1.550 6 V CA -0.173 61.931 62.300 -0.325 0.000 0.877 6 V CB -1.097 30.614 31.823 -0.187 0.000 0.951 6 V HN 0.459 nan 8.190 nan 0.000 0.548 7 F N 2.845 122.794 119.950 -0.001 0.000 2.129 7 F HA -0.113 4.109 4.527 -0.509 0.000 0.122 7 F C 0.453 176.335 175.800 0.137 0.000 1.109 7 F CA 1.454 59.486 58.000 0.054 0.000 0.696 7 F CB -1.740 37.284 39.000 0.040 0.000 0.544 7 F HN 0.479 nan 8.300 nan 0.000 0.761 8 H N 1.059 120.271 119.070 0.237 0.000 2.858 8 H HA 0.500 4.766 4.556 -0.483 0.000 0.318 8 H C 0.274 175.563 175.328 -0.065 0.000 1.419 8 H CA -1.671 54.450 56.048 0.122 0.000 1.373 8 H CB 1.065 30.849 29.762 0.037 0.000 1.915 8 H HN 0.038 nan 8.280 nan 0.000 0.704 9 L N 1.692 122.705 121.223 -0.350 0.000 2.628 9 L HA -0.025 4.012 4.340 -0.506 0.000 0.292 9 L C 1.335 177.708 176.870 -0.828 0.000 1.250 9 L CA 1.660 55.931 54.840 -0.948 0.000 0.892 9 L CB -1.504 39.834 42.059 -1.202 0.000 1.138 9 L HN 1.013 nan 8.230 nan 0.000 0.502 10 G N 2.239 110.397 108.800 -1.070 0.000 2.725 10 G HA2 -0.150 3.506 3.960 -0.506 0.000 0.220 10 G HA3 -0.150 3.506 3.960 -0.506 0.000 0.220 10 G C -0.090 174.704 174.900 -0.177 0.000 1.357 10 G CA -0.213 44.629 45.100 -0.430 0.000 0.866 10 G HN 0.909 nan 8.290 nan 0.000 0.548 11 L N -2.949 118.219 121.223 -0.092 0.000 2.420 11 L HA 0.869 4.906 4.340 -0.506 0.000 0.198 11 L C 0.630 177.481 176.870 -0.031 0.000 1.165 11 L CA 0.173 54.991 54.840 -0.037 0.000 0.863 11 L CB 0.021 42.062 42.059 -0.031 0.000 1.371 11 L HN 0.948 nan 8.230 nan 0.000 0.536 12 T N -1.065 113.479 114.554 -0.016 0.000 3.435 12 T HA 0.439 4.486 4.350 -0.506 0.000 0.344 12 T C -0.502 174.192 174.700 -0.009 0.000 1.211 12 T CA -0.056 62.037 62.100 -0.011 0.000 1.104 12 T CB 1.721 70.590 68.868 0.001 0.000 1.196 12 T HN 0.959 nan 8.240 nan 0.000 0.471 13 K N 2.314 122.708 120.400 -0.010 0.000 7.812 13 K HA -0.139 3.878 4.320 -0.506 0.000 0.191 13 K C -0.352 176.243 176.600 -0.009 0.000 1.558 13 K CA 1.485 57.767 56.287 -0.008 0.000 0.906 13 K CB -1.282 31.215 32.500 -0.006 0.000 0.410 13 K HN 0.704 nan 8.250 nan 0.000 0.449 14 N N 0.699 119.394 118.700 -0.009 0.000 2.467 14 N HA 0.135 4.571 4.740 -0.506 0.000 0.278 14 N C -0.647 174.857 175.510 -0.011 0.000 1.306 14 N CA 0.359 53.403 53.050 -0.009 0.000 0.905 14 N CB 0.893 39.376 38.487 -0.007 0.000 1.236 14 N HN 0.300 nan 8.380 nan 0.000 0.509 15 D N 0.961 121.353 120.400 -0.013 0.000 2.234 15 D HA 0.013 4.349 4.640 -0.506 0.000 0.205 15 D C 2.068 178.360 176.300 -0.014 0.000 0.962 15 D CA 0.508 54.499 54.000 -0.016 0.000 0.855 15 D CB 0.318 41.105 40.800 -0.021 0.000 0.951 15 D HN 0.325 nan 8.370 nan 0.000 0.500 16 L N -0.388 120.827 121.223 -0.013 0.000 2.005 16 L HA -0.048 3.988 4.340 -0.506 0.000 0.207 16 L C 0.564 177.428 176.870 -0.010 0.000 1.072 16 L CA 0.698 55.531 54.840 -0.012 0.000 0.744 16 L CB -0.510 41.538 42.059 -0.018 0.000 0.895 16 L HN -0.008 nan 8.230 nan 0.000 0.433 17 Q N -0.209 119.584 119.800 -0.011 0.000 2.451 17 Q HA -0.208 3.829 4.340 -0.506 0.000 0.292 17 Q C 0.868 176.862 176.000 -0.009 0.000 1.390 17 Q CA 0.626 56.424 55.803 -0.008 0.000 0.753 17 Q CB -1.689 27.045 28.738 -0.006 0.000 1.128 17 Q HN 0.845 nan 8.270 nan 0.000 0.402 18 G N -1.726 107.068 108.800 -0.011 0.000 2.232 18 G HA2 -0.255 3.401 3.960 -0.506 0.000 0.226 18 G HA3 -0.255 3.401 3.960 -0.506 0.000 0.226 18 G C 0.375 175.264 174.900 -0.019 0.000 0.996 18 G CA 0.232 45.324 45.100 -0.012 0.000 0.626 18 G HN 1.293 nan 8.290 nan 0.000 0.509 19 A N 0.402 123.209 122.820 -0.023 0.000 2.555 19 A HA 0.535 4.552 4.320 -0.506 0.000 0.233 19 A C 1.436 178.990 177.584 -0.050 0.000 1.060 19 A CA 2.156 54.172 52.037 -0.036 0.000 0.759 19 A CB 0.136 19.113 19.000 -0.038 0.000 0.995 19 A HN 1.713 nan 8.150 nan 0.000 0.506 20 T N -0.397 114.116 114.554 -0.068 0.000 3.186 20 T HA 0.403 4.450 4.350 -0.506 0.000 0.292 20 T C 0.054 174.668 174.700 -0.143 0.000 0.915 20 T CA 0.049 62.098 62.100 -0.084 0.000 0.902 20 T CB -0.675 68.164 68.868 -0.049 0.000 1.192 20 T HN 0.549 nan 8.240 nan 0.000 0.563 21 L N 1.216 122.348 121.223 -0.151 0.000 2.286 21 L HA 0.928 4.964 4.340 -0.506 0.000 0.265 21 L C -1.608 175.114 176.870 -0.246 0.000 1.012 21 L CA -0.945 53.775 54.840 -0.200 0.000 0.818 21 L CB 2.036 44.027 42.059 -0.113 0.000 1.337 21 L HN 0.256 nan 8.230 nan 0.000 0.438 22 A N 3.287 125.934 122.820 -0.289 0.000 2.511 22 A HA 0.522 4.538 4.320 -0.506 0.000 0.292 22 A C -1.584 175.931 177.584 -0.115 0.000 1.045 22 A CA -0.397 51.508 52.037 -0.221 0.000 0.870 22 A CB 0.619 19.422 19.000 -0.327 0.000 1.361 22 A HN 0.430 nan 8.150 nan 0.000 0.396 23 I N 2.411 122.961 120.570 -0.033 0.000 2.352 23 I HA 0.334 4.200 4.170 -0.506 0.000 0.290 23 I C 0.497 176.645 176.117 0.052 0.000 1.036 23 I CA -0.033 61.276 61.300 0.014 0.000 1.336 23 I CB 1.675 39.679 38.000 0.006 0.000 1.407 23 I HN 0.521 nan 8.210 nan 0.000 0.497 24 V N 6.863 126.835 119.914 0.097 0.000 2.204 24 V HA 0.511 4.328 4.120 -0.506 0.000 0.264 24 V C -2.379 173.771 176.094 0.094 0.000 1.106 24 V CA -1.693 60.683 62.300 0.126 0.000 0.947 24 V CB -0.133 31.817 31.823 0.210 0.000 1.164 24 V HN 0.487 nan 8.190 nan 0.000 0.461 25 P HA 0.255 nan 4.420 nan 0.000 0.275 25 P C 1.052 178.378 177.300 0.043 0.000 1.266 25 P CA 0.313 63.440 63.100 0.044 0.000 0.793 25 P CB 1.483 33.197 31.700 0.022 0.000 1.074 26 G N -0.693 108.122 108.800 0.026 0.000 2.453 26 G HA2 -0.055 3.601 3.960 -0.506 0.000 0.215 26 G HA3 -0.055 3.601 3.960 -0.506 0.000 0.215 26 G C 0.410 175.295 174.900 -0.025 0.000 1.147 26 G CA 0.428 45.531 45.100 0.005 0.000 0.802 26 G HN 0.438 nan 8.290 nan 0.000 0.535 27 D N -0.250 120.141 120.400 -0.016 0.000 2.264 27 D HA 0.323 4.660 4.640 -0.506 0.000 0.249 27 D C -1.498 174.792 176.300 -0.016 0.000 1.070 27 D CA -2.107 51.877 54.000 -0.027 0.000 0.912 27 D CB 2.430 43.218 40.800 -0.020 0.000 1.193 27 D HN -0.089 nan 8.370 nan 0.000 0.427 28 P HA 0.049 nan 4.420 nan 0.000 0.217 28 P C -0.552 176.760 177.300 0.020 0.000 1.153 28 P CA 0.440 63.554 63.100 0.024 0.000 0.843 28 P CB 0.337 32.053 31.700 0.027 0.000 0.794 29 D N 0.437 120.838 120.400 0.002 0.000 2.662 29 D HA 0.085 4.421 4.640 -0.506 0.000 0.228 29 D C 1.051 177.332 176.300 -0.032 0.000 1.093 29 D CA 0.539 54.533 54.000 -0.009 0.000 1.075 29 D CB -0.434 40.361 40.800 -0.008 0.000 1.122 29 D HN 0.066 nan 8.370 nan 0.000 0.475 30 R N 0.021 120.488 120.500 -0.055 0.000 2.159 30 R HA -0.049 3.988 4.340 -0.506 0.000 0.060 30 R C 0.775 177.006 176.300 -0.115 0.000 0.598 30 R CA 0.175 56.230 56.100 -0.074 0.000 1.567 30 R CB 0.008 30.284 30.300 -0.040 0.000 0.980 30 R HN 0.151 nan 8.270 nan 0.000 0.524 31 V N 1.291 121.135 119.914 -0.116 0.000 2.667 31 V HA -0.149 3.667 4.120 -0.506 0.000 0.252 31 V C 2.095 177.891 176.094 -0.497 0.000 1.065 31 V CA 2.280 64.484 62.300 -0.160 0.000 1.083 31 V CB -0.071 31.756 31.823 0.008 0.000 0.692 31 V HN 0.284 nan 8.190 nan 0.000 0.468 32 E N 0.975 120.828 120.200 -0.577 0.000 2.016 32 E HA -0.176 3.871 4.350 -0.506 0.000 0.190 32 E C 2.166 178.417 176.600 -0.582 0.000 0.985 32 E CA 1.172 57.024 56.400 -0.913 0.000 0.802 32 E CB -0.203 29.200 29.700 -0.495 0.000 0.762 32 E HN 0.298 nan 8.360 nan 0.000 0.448 33 K N 0.565 120.772 120.400 -0.321 0.000 2.113 33 K HA -0.126 3.890 4.320 -0.506 0.000 0.208 33 K C 2.292 178.782 176.600 -0.183 0.000 1.047 33 K CA 1.383 57.548 56.287 -0.204 0.000 0.928 33 K CB -0.549 31.875 32.500 -0.126 0.000 0.716 33 K HN 0.362 nan 8.250 nan 0.000 0.446 34 I N 0.790 121.244 120.570 -0.194 0.000 2.141 34 I HA -0.194 3.672 4.170 -0.506 0.000 0.236 34 I C 2.403 178.435 176.117 -0.143 0.000 1.071 34 I CA 1.089 62.307 61.300 -0.135 0.000 1.345 34 I CB -0.499 37.440 38.000 -0.102 0.000 1.066 34 I HN 0.042 nan 8.210 nan 0.000 0.406 35 A N 0.812 123.509 122.820 -0.204 0.000 2.024 35 A HA -0.169 3.848 4.320 -0.506 0.000 0.220 35 A C 2.452 179.964 177.584 -0.121 0.000 1.164 35 A CA 1.749 53.705 52.037 -0.135 0.000 0.643 35 A CB -0.760 18.168 19.000 -0.120 0.000 0.806 35 A HN 0.483 nan 8.150 nan 0.000 0.451 36 A N -0.854 121.844 122.820 -0.204 0.000 2.019 36 A HA 0.007 4.023 4.320 -0.506 0.000 0.219 36 A C 1.904 179.447 177.584 -0.069 0.000 1.164 36 A CA 1.522 53.479 52.037 -0.133 0.000 0.644 36 A CB -0.402 18.500 19.000 -0.165 0.000 0.805 36 A HN 0.418 nan 8.150 nan 0.000 0.449 37 L N -1.446 119.734 121.223 -0.070 0.000 2.395 37 L HA 0.094 4.130 4.340 -0.506 0.000 0.218 37 L C 1.483 178.338 176.870 -0.024 0.000 1.130 37 L CA 0.811 55.626 54.840 -0.043 0.000 0.826 37 L CB -0.461 41.572 42.059 -0.042 0.000 0.941 37 L HN 0.381 nan 8.230 nan 0.000 0.451 38 M N -1.535 118.054 119.600 -0.019 0.000 1.917 38 M HA 0.131 4.307 4.480 -0.506 0.000 0.208 38 M C -0.113 176.193 176.300 0.010 0.000 1.215 38 M CA -0.039 55.260 55.300 -0.001 0.000 0.944 38 M CB 0.353 32.958 32.600 0.008 0.000 1.225 38 M HN -0.125 nan 8.290 nan 0.000 0.519 39 D N 0.434 120.845 120.400 0.018 0.000 2.217 39 D HA 0.233 4.570 4.640 -0.506 0.000 0.248 39 D C -0.755 175.569 176.300 0.040 0.000 1.008 39 D CA -0.375 53.640 54.000 0.024 0.000 0.914 39 D CB 0.812 41.622 40.800 0.017 0.000 1.182 39 D HN 0.434 nan 8.370 nan 0.000 0.451 40 K N -0.286 120.141 120.400 0.045 0.000 3.777 40 K HA -0.143 3.873 4.320 -0.506 0.000 0.276 40 K C -2.239 174.415 176.600 0.091 0.000 0.877 40 K CA 0.144 56.465 56.287 0.058 0.000 0.724 40 K CB -1.467 31.057 32.500 0.040 0.000 1.589 40 K HN 0.315 nan 8.250 nan 0.000 0.444 41 P HA 0.069 nan 4.420 nan 0.000 0.266 41 P C 0.074 177.584 177.300 0.350 0.000 1.586 41 P CA -0.347 62.902 63.100 0.248 0.000 1.088 41 P CB 0.733 32.572 31.700 0.232 0.000 1.584 42 V N 1.219 121.242 119.914 0.182 0.000 2.567 42 V HA 0.433 4.250 4.120 -0.506 0.000 0.289 42 V C 0.385 176.337 176.094 -0.237 0.000 1.049 42 V CA -1.043 61.251 62.300 -0.010 0.000 0.969 42 V CB 1.303 33.099 31.823 -0.045 0.000 0.995 42 V HN 0.248 nan 8.190 nan 0.000 0.471 43 K N 2.828 122.778 120.400 -0.751 0.000 2.326 43 K HA 0.427 4.444 4.320 -0.506 0.000 0.275 43 K C 0.230 176.529 176.600 -0.502 0.000 1.018 43 K CA -0.372 55.208 56.287 -1.179 0.000 0.962 43 K CB 0.998 32.669 32.500 -1.383 0.000 0.953 43 K HN 0.855 nan 8.250 nan 0.000 0.475 44 L N 1.898 122.906 121.223 -0.358 0.000 2.515 44 L HA 0.358 4.395 4.340 -0.506 0.000 0.202 44 L C 0.434 177.236 176.870 -0.113 0.000 1.056 44 L CA 0.025 54.766 54.840 -0.166 0.000 0.847 44 L CB 0.577 42.589 42.059 -0.078 0.000 1.131 44 L HN 0.740 nan 8.230 nan 0.000 0.484 45 A N -0.893 121.874 122.820 -0.088 0.000 2.564 45 A HA 0.756 4.773 4.320 -0.506 0.000 0.291 45 A C -1.308 176.300 177.584 0.040 0.000 1.102 45 A CA -0.349 51.681 52.037 -0.011 0.000 0.660 45 A CB 1.684 20.693 19.000 0.015 0.000 1.283 45 A HN -0.055 nan 8.150 nan 0.000 0.430 46 S N -0.217 115.562 115.700 0.131 0.000 2.543 46 S HA 0.701 4.868 4.470 -0.506 0.000 0.273 46 S C -1.226 173.569 174.600 0.325 0.000 1.152 46 S CA -0.564 57.749 58.200 0.188 0.000 0.910 46 S CB 1.070 64.333 63.200 0.105 0.000 1.105 46 S HN 0.723 nan 8.310 nan 0.000 0.465 47 H N 0.113 119.259 119.070 0.127 0.000 2.960 47 H HA 0.649 4.895 4.556 -0.517 0.000 0.338 47 H C 0.424 175.848 175.328 0.160 0.000 1.261 47 H CA -1.117 55.020 56.048 0.149 0.000 1.136 47 H CB 1.309 31.186 29.762 0.192 0.000 1.875 47 H HN 0.749 nan 8.280 nan 0.000 0.550 48 R N 1.189 121.827 120.500 0.230 0.000 2.585 48 R HA -0.012 4.025 4.340 -0.506 0.000 0.275 48 R C 0.527 176.816 176.300 -0.018 0.000 1.018 48 R CA 0.273 56.425 56.100 0.087 0.000 1.072 48 R CB -0.942 29.387 30.300 0.048 0.000 0.953 48 R HN 0.832 nan 8.270 nan 0.000 0.419 49 E N -0.710 119.417 120.200 -0.121 0.000 2.735 49 E HA -0.235 3.811 4.350 -0.506 0.000 0.261 49 E C -1.065 175.236 176.600 -0.498 0.000 1.137 49 E CA 1.768 57.981 56.400 -0.311 0.000 0.754 49 E CB -1.971 27.454 29.700 -0.460 0.000 1.352 49 E HN 0.710 nan 8.360 nan 0.000 0.430 50 F N -0.113 119.874 119.950 0.062 0.000 2.949 50 F HA 0.232 4.768 4.527 0.016 0.000 0.376 50 F C 0.166 176.017 175.800 0.084 0.000 1.205 50 F CA -0.572 57.461 58.000 0.055 0.000 1.155 50 F CB 1.678 40.691 39.000 0.021 0.000 1.495 50 F HN -0.350 nan 8.300 nan 0.000 0.551 51 T N 1.054 115.766 114.554 0.263 0.000 2.824 51 T HA 0.540 4.587 4.350 -0.506 0.000 0.282 51 T C -0.269 174.597 174.700 0.276 0.000 0.993 51 T CA -0.670 61.582 62.100 0.252 0.000 0.967 51 T CB 1.868 70.899 68.868 0.271 0.000 0.960 51 T HN 0.237 nan 8.240 nan 0.000 0.441 52 T N 2.680 117.376 114.554 0.235 0.000 2.841 52 T HA 0.587 4.634 4.350 -0.506 0.000 0.283 52 T C -1.241 173.607 174.700 0.247 0.000 1.000 52 T CA -0.643 61.588 62.100 0.219 0.000 0.977 52 T CB 0.989 69.916 68.868 0.097 0.000 0.979 52 T HN 0.506 nan 8.240 nan 0.000 0.446 53 W N 1.341 122.653 121.300 0.019 0.000 2.950 53 W HA 0.669 5.016 4.660 -0.522 0.000 0.340 53 W C -0.085 176.435 176.519 0.002 0.000 1.139 53 W CA -1.035 56.318 57.345 0.012 0.000 1.188 53 W CB 1.576 31.044 29.460 0.013 0.000 1.426 53 W HN 0.421 nan 8.180 nan 0.000 0.531 54 R N 1.788 122.428 120.500 0.233 0.000 2.437 54 R HA 0.834 4.871 4.340 -0.506 0.000 0.310 54 R C -0.526 175.867 176.300 0.155 0.000 0.955 54 R CA -0.174 56.006 56.100 0.134 0.000 0.851 54 R CB 1.161 31.497 30.300 0.059 0.000 1.161 54 R HN 0.638 nan 8.270 nan 0.000 0.446 55 A N 3.238 126.124 122.820 0.111 0.000 2.973 55 A HA 0.693 4.710 4.320 -0.506 0.000 0.267 55 A C -1.413 176.199 177.584 0.048 0.000 1.210 55 A CA -0.610 51.482 52.037 0.091 0.000 0.749 55 A CB 1.337 20.386 19.000 0.083 0.000 1.373 55 A HN 0.816 nan 8.150 nan 0.000 0.585 56 E N -1.347 118.873 120.200 0.033 0.000 2.401 56 E HA 0.608 4.654 4.350 -0.506 0.000 0.280 56 E C -2.302 174.304 176.600 0.009 0.000 1.039 56 E CA -0.758 55.653 56.400 0.018 0.000 0.814 56 E CB 1.261 30.971 29.700 0.017 0.000 1.275 56 E HN 0.393 nan 8.360 nan 0.000 0.448 57 L N 2.317 123.542 121.223 0.003 0.000 2.439 57 L HA 0.356 4.393 4.340 -0.506 0.000 0.270 57 L C -1.002 175.867 176.870 -0.001 0.000 0.972 57 L CA -0.086 54.754 54.840 -0.001 0.000 0.836 57 L CB 1.282 43.338 42.059 -0.005 0.000 1.255 57 L HN 0.765 nan 8.230 nan 0.000 0.404 58 D N 3.467 123.867 120.400 -0.001 0.000 2.792 58 D HA -0.193 4.144 4.640 -0.506 0.000 0.231 58 D C 1.161 177.461 176.300 -0.000 0.000 1.160 58 D CA 1.631 55.630 54.000 -0.001 0.000 0.697 58 D CB -1.108 39.691 40.800 -0.003 0.000 1.070 58 D HN 1.118 nan 8.370 nan 0.000 0.426 59 G N -1.745 107.056 108.800 0.001 0.000 2.176 59 G HA2 -0.286 3.371 3.960 -0.506 0.000 0.232 59 G HA3 -0.286 3.371 3.960 -0.506 0.000 0.232 59 G C 0.155 175.055 174.900 0.001 0.000 0.986 59 G CA 0.280 45.381 45.100 0.002 0.000 0.643 59 G HN 0.357 nan 8.290 nan 0.000 0.522 60 K N 0.595 120.995 120.400 -0.001 0.000 2.203 60 K HA 0.585 4.602 4.320 -0.506 0.000 0.251 60 K C -2.903 173.696 176.600 -0.002 0.000 0.944 60 K CA -2.008 54.277 56.287 -0.003 0.000 0.829 60 K CB 2.378 34.873 32.500 -0.007 0.000 1.125 60 K HN 0.022 nan 8.250 nan 0.000 0.430 61 P HA 0.273 nan 4.420 nan 0.000 0.284 61 P C -0.913 176.382 177.300 -0.009 0.000 1.253 61 P CA -0.568 62.532 63.100 -0.001 0.000 0.800 61 P CB 0.861 32.559 31.700 -0.004 0.000 0.961 62 V N 3.795 123.707 119.914 -0.003 0.000 2.569 62 V HA 0.371 4.188 4.120 -0.506 0.000 0.301 62 V C 0.184 176.278 176.094 0.001 0.000 1.044 62 V CA -0.776 61.515 62.300 -0.015 0.000 0.874 62 V CB 1.483 33.298 31.823 -0.012 0.000 1.002 62 V HN 0.459 nan 8.190 nan 0.000 0.424 63 I N 3.438 123.998 120.570 -0.017 0.000 2.677 63 I HA 0.853 4.720 4.170 -0.506 0.000 0.305 63 I C -0.280 175.850 176.117 0.022 0.000 0.988 63 I CA -0.405 60.904 61.300 0.014 0.000 1.260 63 I CB 1.890 39.892 38.000 0.002 0.000 1.410 63 I HN 0.432 nan 8.210 nan 0.000 0.523 64 V N 5.940 125.898 119.914 0.073 0.000 2.445 64 V HA 0.527 4.343 4.120 -0.506 0.000 0.283 64 V C -1.332 174.837 176.094 0.124 0.000 1.014 64 V CA -0.272 62.072 62.300 0.072 0.000 0.852 64 V CB 0.849 32.696 31.823 0.041 0.000 1.021 64 V HN 1.159 nan 8.190 nan 0.000 0.435 65 C N 7.173 126.540 119.300 0.112 0.000 2.364 65 C HA 0.831 4.987 4.460 -0.506 0.000 0.324 65 C C 0.545 175.636 174.990 0.167 0.000 1.234 65 C CA 0.128 59.237 59.018 0.152 0.000 1.417 65 C CB 0.816 28.632 27.740 0.127 0.000 2.101 65 C HN 1.126 nan 8.230 nan 0.000 0.466 66 S N 3.686 119.493 115.700 0.179 0.000 2.580 66 S HA 0.370 4.536 4.470 -0.506 0.000 0.274 66 S C 0.921 175.633 174.600 0.186 0.000 1.329 66 S CA 0.297 58.577 58.200 0.133 0.000 1.036 66 S CB 1.266 64.510 63.200 0.072 0.000 0.919 66 S HN 1.022 nan 8.310 nan 0.000 0.515 67 T N -1.549 113.060 114.554 0.091 0.000 2.990 67 T HA 0.541 4.588 4.350 -0.506 0.000 0.250 67 T C 1.089 175.676 174.700 -0.189 0.000 1.041 67 T CA 0.262 62.426 62.100 0.108 0.000 1.010 67 T CB -0.693 68.275 68.868 0.165 0.000 1.003 67 T HN 1.911 nan 8.240 nan 0.000 0.499 68 G N 1.477 110.141 108.800 -0.226 0.000 2.756 68 G HA2 -0.079 3.577 3.960 -0.506 0.000 0.678 68 G HA3 -0.079 3.577 3.960 -0.506 0.000 0.678 68 G C -0.567 174.270 174.900 -0.104 0.000 1.349 68 G CA -0.588 44.366 45.100 -0.243 0.000 0.847 68 G HN 0.605 nan 8.290 nan 0.000 0.548 69 I N 1.954 122.469 120.570 -0.092 0.000 2.779 69 I HA 0.461 4.328 4.170 -0.506 0.000 0.285 69 I C 1.594 177.704 176.117 -0.011 0.000 1.134 69 I CA 1.101 62.373 61.300 -0.046 0.000 1.398 69 I CB 0.500 38.459 38.000 -0.069 0.000 1.404 69 I HN 2.094 nan 8.210 nan 0.000 0.587 70 G N 3.564 112.376 108.800 0.018 0.000 2.801 70 G HA2 -0.205 3.452 3.960 -0.506 0.000 0.244 70 G HA3 -0.205 3.452 3.960 -0.506 0.000 0.244 70 G C 0.728 175.662 174.900 0.056 0.000 1.385 70 G CA -0.124 45.002 45.100 0.042 0.000 0.894 70 G HN 1.041 nan 8.290 nan 0.000 0.562 71 G N -0.990 107.852 108.800 0.070 0.000 2.539 71 G HA2 0.312 3.969 3.960 -0.506 0.000 0.215 71 G HA3 0.312 3.969 3.960 -0.506 0.000 0.215 71 G C -0.124 174.830 174.900 0.090 0.000 1.141 71 G CA 1.417 46.566 45.100 0.083 0.000 0.806 71 G HN 0.639 nan 8.290 nan 0.000 0.533 72 P HA 0.065 nan 4.420 nan 0.000 0.229 72 P C 1.797 179.162 177.300 0.108 0.000 1.160 72 P CA 1.018 64.164 63.100 0.076 0.000 0.777 72 P CB 0.455 32.186 31.700 0.051 0.000 0.814 73 S N -1.583 114.183 115.700 0.111 0.000 2.412 73 S HA -0.055 4.112 4.470 -0.506 0.000 0.223 73 S C 1.820 176.539 174.600 0.199 0.000 1.048 73 S CA 1.195 59.499 58.200 0.173 0.000 0.954 73 S CB -1.254 62.001 63.200 0.093 0.000 0.840 73 S HN 0.164 nan 8.310 nan 0.000 0.503 74 T N 2.874 117.505 114.554 0.128 0.000 2.653 74 T HA -0.149 3.898 4.350 -0.506 0.000 0.268 74 T C 2.077 176.822 174.700 0.074 0.000 1.035 74 T CA 1.820 63.981 62.100 0.103 0.000 1.154 74 T CB -0.633 68.271 68.868 0.060 0.000 0.862 74 T HN 0.306 nan 8.240 nan 0.000 0.441 75 S N 1.171 116.921 115.700 0.084 0.000 2.359 75 S HA -0.112 4.055 4.470 -0.506 0.000 0.223 75 S C 2.040 176.684 174.600 0.074 0.000 1.039 75 S CA 1.394 59.645 58.200 0.086 0.000 1.042 75 S CB -0.577 62.742 63.200 0.199 0.000 0.915 75 S HN 0.447 nan 8.310 nan 0.000 0.439 76 I N 1.798 122.431 120.570 0.105 0.000 2.099 76 I HA -0.273 3.593 4.170 -0.506 0.000 0.239 76 I C 2.748 178.852 176.117 -0.021 0.000 1.066 76 I CA 1.233 62.575 61.300 0.070 0.000 1.324 76 I CB -0.795 37.243 38.000 0.063 0.000 1.037 76 I HN 0.278 nan 8.210 nan 0.000 0.401 77 A N 0.814 123.631 122.820 -0.006 0.000 1.870 77 A HA -0.246 3.770 4.320 -0.506 0.000 0.219 77 A C 2.457 180.053 177.584 0.021 0.000 1.224 77 A CA 2.751 54.776 52.037 -0.020 0.000 0.650 77 A CB -1.364 17.760 19.000 0.207 0.000 0.836 77 A HN 0.257 nan 8.150 nan 0.000 0.454 78 V N 0.255 120.168 119.914 -0.001 0.000 2.231 78 V HA -0.342 3.475 4.120 -0.506 0.000 0.250 78 V C 2.438 178.507 176.094 -0.042 0.000 1.058 78 V CA 2.474 64.709 62.300 -0.109 0.000 1.022 78 V CB -1.054 30.552 31.823 -0.362 0.000 0.640 78 V HN 0.650 nan 8.190 nan 0.000 0.445 79 E N -0.618 119.558 120.200 -0.040 0.000 2.219 79 E HA -0.293 3.754 4.350 -0.506 0.000 0.198 79 E C 2.172 178.787 176.600 0.025 0.000 0.998 79 E CA 1.556 57.959 56.400 0.005 0.000 0.818 79 E CB -0.049 29.680 29.700 0.050 0.000 0.741 79 E HN 0.678 nan 8.360 nan 0.000 0.477 80 E N 0.436 120.642 120.200 0.010 0.000 2.030 80 E HA -0.037 4.010 4.350 -0.506 0.000 0.189 80 E C 2.147 178.764 176.600 0.029 0.000 0.974 80 E CA 0.295 56.690 56.400 -0.008 0.000 0.807 80 E CB 0.038 29.684 29.700 -0.090 0.000 0.771 80 E HN 0.089 nan 8.360 nan 0.000 0.451 81 L N 0.409 121.681 121.223 0.081 0.000 1.978 81 L HA -0.273 3.764 4.340 -0.506 0.000 0.218 81 L C 2.506 179.465 176.870 0.148 0.000 1.075 81 L CA 1.491 56.410 54.840 0.132 0.000 0.767 81 L CB -0.682 41.542 42.059 0.276 0.000 0.890 81 L HN 0.208 nan 8.230 nan 0.000 0.434 82 A N -1.150 121.822 122.820 0.254 0.000 2.019 82 A HA -0.231 3.786 4.320 -0.506 0.000 0.219 82 A C 2.226 179.866 177.584 0.092 0.000 1.164 82 A CA 1.484 53.641 52.037 0.201 0.000 0.644 82 A CB -0.411 18.712 19.000 0.205 0.000 0.805 82 A HN 0.501 nan 8.150 nan 0.000 0.449 83 Q N -1.111 118.728 119.800 0.066 0.000 2.020 83 Q HA -0.085 3.952 4.340 -0.506 0.000 0.198 83 Q C 1.660 177.674 176.000 0.024 0.000 0.974 83 Q CA 1.043 56.868 55.803 0.036 0.000 0.829 83 Q CB -0.167 28.586 28.738 0.024 0.000 0.894 83 Q HN 0.485 nan 8.270 nan 0.000 0.433 84 L N -1.066 120.169 121.223 0.019 0.000 2.353 84 L HA -0.069 3.967 4.340 -0.506 0.000 0.220 84 L C 1.552 178.425 176.870 0.004 0.000 1.133 84 L CA 2.142 56.985 54.840 0.005 0.000 0.798 84 L CB -0.503 41.553 42.059 -0.005 0.000 0.922 84 L HN 0.537 nan 8.230 nan 0.000 0.445 85 G N -2.136 106.673 108.800 0.016 0.000 2.367 85 G HA2 -0.191 3.465 3.960 -0.506 0.000 0.181 85 G HA3 -0.191 3.465 3.960 -0.506 0.000 0.181 85 G C 0.306 175.201 174.900 -0.008 0.000 1.000 85 G CA -0.194 44.911 45.100 0.008 0.000 0.693 85 G HN 0.165 nan 8.290 nan 0.000 0.480 86 I N 1.107 121.656 120.570 -0.035 0.000 2.752 86 I HA 0.464 4.330 4.170 -0.506 0.000 0.287 86 I C 1.734 177.814 176.117 -0.062 0.000 1.188 86 I CA 1.687 62.905 61.300 -0.137 0.000 1.427 86 I CB 1.007 38.805 38.000 -0.337 0.000 1.365 86 I HN 0.397 nan 8.210 nan 0.000 0.585 87 R N 3.280 123.731 120.500 -0.082 0.000 2.453 87 R HA 0.322 4.359 4.340 -0.506 0.000 0.233 87 R C 0.598 176.946 176.300 0.081 0.000 0.895 87 R CA 0.441 56.575 56.100 0.057 0.000 1.028 87 R CB -0.418 29.907 30.300 0.041 0.000 1.255 87 R HN 0.634 nan 8.270 nan 0.000 0.571 88 T N 0.733 115.210 114.554 -0.128 0.000 2.829 88 T HA 0.766 4.813 4.350 -0.506 0.000 0.280 88 T C -1.442 173.050 174.700 -0.348 0.000 0.999 88 T CA -0.336 61.725 62.100 -0.065 0.000 0.983 88 T CB 1.050 69.879 68.868 -0.065 0.000 0.968 88 T HN 0.179 nan 8.240 nan 0.000 0.446 89 F N 2.029 121.982 119.950 0.005 0.000 2.563 89 F HA 0.663 4.880 4.527 -0.517 0.000 0.316 89 F C -0.624 175.179 175.800 0.005 0.000 1.076 89 F CA -1.426 56.577 58.000 0.006 0.000 0.921 89 F CB 1.577 40.578 39.000 0.003 0.000 1.209 89 F HN 0.100 nan 8.300 nan 0.000 0.462 90 L N 3.045 124.345 121.223 0.129 0.000 2.446 90 L HA 0.453 4.490 4.340 -0.506 0.000 0.268 90 L C -0.377 176.545 176.870 0.088 0.000 0.975 90 L CA -0.395 54.494 54.840 0.082 0.000 0.848 90 L CB 1.642 43.718 42.059 0.028 0.000 1.225 90 L HN 0.699 nan 8.230 nan 0.000 0.410 91 R N 3.880 124.431 120.500 0.086 0.000 2.598 91 R HA 0.824 4.861 4.340 -0.506 0.000 0.279 91 R C -1.163 175.164 176.300 0.045 0.000 0.984 91 R CA -0.469 55.673 56.100 0.071 0.000 0.999 91 R CB 2.199 32.542 30.300 0.071 0.000 1.114 91 R HN 0.651 nan 8.270 nan 0.000 0.493 92 I N 2.445 123.038 120.570 0.039 0.000 2.743 92 I HA 0.571 4.437 4.170 -0.506 0.000 0.292 92 I C -1.227 174.908 176.117 0.030 0.000 1.343 92 I CA -0.332 60.984 61.300 0.027 0.000 1.038 92 I CB 2.097 40.108 38.000 0.018 0.000 1.311 92 I HN 0.851 nan 8.210 nan 0.000 0.426 93 G N 4.107 112.924 108.800 0.029 0.000 3.039 93 G HA2 0.767 4.423 3.960 -0.506 0.000 0.202 93 G HA3 0.767 4.423 3.960 -0.506 0.000 0.202 93 G C -1.372 173.549 174.900 0.036 0.000 1.151 93 G CA -0.222 44.901 45.100 0.037 0.000 0.836 93 G HN 0.608 nan 8.290 nan 0.000 0.598 94 T N -0.362 114.223 114.554 0.052 0.000 3.105 94 T HA 0.655 4.702 4.350 -0.506 0.000 0.321 94 T C -0.481 174.264 174.700 0.074 0.000 1.135 94 T CA -0.331 61.799 62.100 0.051 0.000 1.053 94 T CB 1.393 70.292 68.868 0.052 0.000 1.133 94 T HN 1.024 nan 8.240 nan 0.000 0.463 95 T N -0.955 113.629 114.554 0.050 0.000 2.858 95 T HA 0.833 4.880 4.350 -0.506 0.000 0.285 95 T C 0.137 174.862 174.700 0.040 0.000 1.052 95 T CA -1.037 61.097 62.100 0.055 0.000 1.009 95 T CB 1.834 70.698 68.868 -0.007 0.000 1.241 95 T HN 0.980 nan 8.240 nan 0.000 0.542 96 G N 0.232 109.048 108.800 0.027 0.000 2.788 96 G HA2 0.600 4.256 3.960 -0.506 0.000 0.327 96 G HA3 0.600 4.256 3.960 -0.506 0.000 0.327 96 G C 0.111 174.970 174.900 -0.068 0.000 1.249 96 G CA -0.600 44.505 45.100 0.010 0.000 1.063 96 G HN 1.036 nan 8.290 nan 0.000 0.497 97 A N 2.379 125.145 122.820 -0.090 0.000 2.498 97 A HA 0.377 4.393 4.320 -0.506 0.000 0.239 97 A C 1.367 178.879 177.584 -0.121 0.000 1.068 97 A CA -0.102 51.852 52.037 -0.138 0.000 0.766 97 A CB 0.080 18.968 19.000 -0.187 0.000 1.003 97 A HN 1.190 nan 8.150 nan 0.000 0.497 98 I N -1.612 118.879 120.570 -0.133 0.000 3.956 98 I HA 0.147 4.013 4.170 -0.506 0.000 0.333 98 I C -0.018 176.056 176.117 -0.071 0.000 1.302 98 I CA -0.192 61.053 61.300 -0.092 0.000 1.122 98 I CB -0.090 37.851 38.000 -0.098 0.000 1.013 98 I HN 0.403 nan 8.210 nan 0.000 0.405 99 Q N 2.643 122.382 119.800 -0.102 0.000 2.245 99 Q HA 0.355 4.391 4.340 -0.506 0.000 0.256 99 Q C -1.791 174.164 176.000 -0.075 0.000 0.942 99 Q CA -2.062 53.709 55.803 -0.052 0.000 0.896 99 Q CB 1.866 30.568 28.738 -0.060 0.000 1.272 99 Q HN 0.014 nan 8.270 nan 0.000 0.442 100 P HA -0.196 nan 4.420 nan 0.000 0.216 100 P C 0.785 178.112 177.300 0.046 0.000 1.153 100 P CA 1.734 64.860 63.100 0.043 0.000 0.848 100 P CB -0.022 31.724 31.700 0.076 0.000 0.787 101 H N -2.098 116.958 119.070 -0.023 0.000 2.559 101 H HA 0.096 4.349 4.556 -0.504 0.000 0.273 101 H C 1.844 177.164 175.328 -0.014 0.000 1.000 101 H CA -0.189 55.863 56.048 0.007 0.000 1.195 101 H CB -0.606 29.183 29.762 0.044 0.000 1.368 101 H HN 0.012 nan 8.280 nan 0.000 0.592 102 I N 0.805 121.022 120.570 -0.589 0.000 2.087 102 I HA -0.166 3.701 4.170 -0.506 0.000 0.231 102 I C 0.525 176.464 176.117 -0.296 0.000 1.058 102 I CA 0.788 61.659 61.300 -0.716 0.000 1.328 102 I CB -0.970 36.614 38.000 -0.693 0.000 1.079 102 I HN 0.414 nan 8.210 nan 0.000 0.397 103 N N -0.287 118.301 118.700 -0.188 0.000 4.468 103 N HA -0.129 4.307 4.740 -0.506 0.000 0.338 103 N C -0.547 174.930 175.510 -0.054 0.000 1.968 103 N CA 0.187 53.191 53.050 -0.078 0.000 2.947 103 N CB -0.050 38.424 38.487 -0.022 0.000 0.363 103 N HN -0.001 nan 8.380 nan 0.000 0.790 104 V N 0.286 120.186 119.914 -0.024 0.000 2.814 104 V HA 0.318 4.135 4.120 -0.506 0.000 0.307 104 V C 1.733 177.835 176.094 0.013 0.000 1.089 104 V CA 0.873 63.170 62.300 -0.005 0.000 1.212 104 V CB 0.371 32.200 31.823 0.009 0.000 0.912 104 V HN 1.312 nan 8.190 nan 0.000 0.497 105 G N 2.301 111.111 108.800 0.017 0.000 2.289 105 G HA2 -0.153 3.504 3.960 -0.506 0.000 0.280 105 G HA3 -0.153 3.504 3.960 -0.506 0.000 0.280 105 G C -0.446 174.456 174.900 0.004 0.000 1.089 105 G CA 0.121 45.243 45.100 0.038 0.000 0.939 105 G HN 0.801 nan 8.290 nan 0.000 0.499 106 D N -1.255 119.133 120.400 -0.021 0.000 2.671 106 D HA 0.618 4.954 4.640 -0.506 0.000 0.232 106 D C -0.064 176.212 176.300 -0.040 0.000 1.114 106 D CA -0.351 53.645 54.000 -0.008 0.000 0.858 106 D CB 2.245 43.081 40.800 0.060 0.000 1.544 106 D HN 0.162 nan 8.370 nan 0.000 0.471 107 V N 1.976 121.867 119.914 -0.039 0.000 2.435 107 V HA 0.469 4.286 4.120 -0.506 0.000 0.290 107 V C -0.063 176.036 176.094 0.009 0.000 1.030 107 V CA -0.701 61.569 62.300 -0.050 0.000 0.881 107 V CB 1.390 33.151 31.823 -0.103 0.000 0.983 107 V HN 0.318 nan 8.190 nan 0.000 0.445 108 L N 5.105 126.323 121.223 -0.009 0.000 2.322 108 L HA 0.683 4.720 4.340 -0.506 0.000 0.281 108 L C -0.693 176.173 176.870 -0.007 0.000 1.014 108 L CA -0.723 54.116 54.840 -0.001 0.000 0.815 108 L CB 1.938 43.972 42.059 -0.042 0.000 1.247 108 L HN 0.351 nan 8.230 nan 0.000 0.421 109 V N 1.390 121.305 119.914 0.001 0.000 2.448 109 V HA 0.351 4.167 4.120 -0.506 0.000 0.295 109 V C 0.116 176.207 176.094 -0.004 0.000 1.025 109 V CA -0.532 61.765 62.300 -0.006 0.000 0.859 109 V CB 1.878 33.694 31.823 -0.010 0.000 0.988 109 V HN 0.721 nan 8.190 nan 0.000 0.431 110 T N 3.261 117.811 114.554 -0.007 0.000 2.728 110 T HA 0.202 4.248 4.350 -0.506 0.000 0.296 110 T C 1.346 176.046 174.700 0.000 0.000 0.940 110 T CA 0.187 62.281 62.100 -0.010 0.000 1.013 110 T CB 1.131 69.989 68.868 -0.016 0.000 0.912 110 T HN 0.979 nan 8.240 nan 0.000 0.484 111 T N 1.131 115.686 114.554 0.002 0.000 2.896 111 T HA 0.426 4.472 4.350 -0.506 0.000 0.263 111 T C 0.807 175.512 174.700 0.009 0.000 1.050 111 T CA 0.343 62.452 62.100 0.015 0.000 1.140 111 T CB 0.128 69.008 68.868 0.020 0.000 0.877 111 T HN 0.745 nan 8.240 nan 0.000 0.457 112 A N -0.008 122.808 122.820 -0.007 0.000 2.564 112 A HA 0.689 4.705 4.320 -0.506 0.000 0.291 112 A C -1.089 176.476 177.584 -0.032 0.000 1.102 112 A CA -0.896 51.133 52.037 -0.014 0.000 0.660 112 A CB 1.082 20.071 19.000 -0.019 0.000 1.283 112 A HN 0.238 nan 8.150 nan 0.000 0.430 113 S N -0.747 114.933 115.700 -0.034 0.000 2.566 113 S HA 0.621 4.788 4.470 -0.506 0.000 0.298 113 S C -0.751 173.799 174.600 -0.083 0.000 1.083 113 S CA -0.555 57.608 58.200 -0.062 0.000 0.978 113 S CB 1.770 64.950 63.200 -0.033 0.000 1.073 113 S HN 0.944 nan 8.310 nan 0.000 0.491 114 V N 3.068 122.881 119.914 -0.168 0.000 2.284 114 V HA 0.233 4.049 4.120 -0.506 0.000 0.260 114 V C 0.374 176.369 176.094 -0.166 0.000 1.084 114 V CA -0.602 61.558 62.300 -0.233 0.000 0.894 114 V CB -0.376 31.099 31.823 -0.579 0.000 1.119 114 V HN 0.717 nan 8.190 nan 0.000 0.484 115 R N 5.423 125.901 120.500 -0.037 0.000 2.936 115 R HA 0.022 4.059 4.340 -0.506 0.000 0.361 115 R C -0.029 176.322 176.300 0.085 0.000 0.873 115 R CA 0.372 56.497 56.100 0.042 0.000 1.041 115 R CB -0.128 30.220 30.300 0.080 0.000 0.924 115 R HN 0.651 nan 8.270 nan 0.000 0.401 116 L N 2.489 123.779 121.223 0.111 0.000 3.255 116 L HA 0.163 4.200 4.340 -0.506 0.000 0.293 116 L C 0.272 177.256 176.870 0.190 0.000 1.302 116 L CA -0.417 54.547 54.840 0.207 0.000 0.977 116 L CB -0.378 41.842 42.059 0.268 0.000 1.390 116 L HN 0.612 nan 8.230 nan 0.000 0.588 117 D N -0.512 119.983 120.400 0.158 0.000 2.535 117 D HA 0.450 4.787 4.640 -0.506 0.000 0.240 117 D C 0.789 177.183 176.300 0.157 0.000 1.200 117 D CA 0.294 54.382 54.000 0.147 0.000 1.088 117 D CB 1.608 42.489 40.800 0.136 0.000 1.197 117 D HN -0.052 nan 8.370 nan 0.000 0.620 118 G N -1.449 107.448 108.800 0.161 0.000 2.327 118 G HA2 0.252 3.908 3.960 -0.506 0.000 0.193 118 G HA3 0.252 3.908 3.960 -0.506 0.000 0.193 118 G C 1.226 176.279 174.900 0.254 0.000 1.535 118 G CA 0.816 46.023 45.100 0.178 0.000 0.598 118 G HN 0.636 nan 8.290 nan 0.000 1.134 119 A N 1.883 124.840 122.820 0.229 0.000 1.978 119 A HA -0.003 4.014 4.320 -0.506 0.000 0.220 119 A C 2.654 180.452 177.584 0.356 0.000 1.170 119 A CA 2.813 54.996 52.037 0.243 0.000 0.636 119 A CB -0.735 18.363 19.000 0.164 0.000 0.810 119 A HN 1.023 nan 8.150 nan 0.000 0.448 120 S N 0.280 116.180 115.700 0.333 0.000 2.383 120 S HA -0.123 4.043 4.470 -0.506 0.000 0.229 120 S C 1.645 176.432 174.600 0.312 0.000 1.030 120 S CA 1.496 59.932 58.200 0.394 0.000 1.002 120 S CB -0.804 62.544 63.200 0.247 0.000 0.829 120 S HN 0.432 nan 8.310 nan 0.000 0.467 121 L N 1.001 122.332 121.223 0.179 0.000 2.549 121 L HA 0.008 4.045 4.340 -0.506 0.000 0.230 121 L C 2.082 178.879 176.870 -0.122 0.000 1.162 121 L CA 0.852 55.715 54.840 0.040 0.000 0.834 121 L CB -0.666 41.393 42.059 -0.001 0.000 0.947 121 L HN 0.461 nan 8.230 nan 0.000 0.452 122 H N -1.822 117.130 119.070 -0.196 0.000 2.539 122 H HA 0.099 4.354 4.556 -0.501 0.000 0.269 122 H C 1.069 175.937 175.328 -0.767 0.000 0.980 122 H CA 0.651 56.417 56.048 -0.470 0.000 1.152 122 H CB 0.490 29.890 29.762 -0.603 0.000 1.407 122 H HN 0.380 nan 8.280 nan 0.000 0.564 123 F N -0.581 119.401 119.950 0.053 0.000 2.658 123 F HA 0.432 4.653 4.527 -0.509 0.000 0.293 123 F C 0.878 176.618 175.800 -0.100 0.000 0.986 123 F CA -0.032 57.954 58.000 -0.024 0.000 1.182 123 F CB 1.003 39.987 39.000 -0.028 0.000 0.965 123 F HN -0.036 nan 8.300 nan 0.000 0.659 124 A N 0.471 123.343 122.820 0.087 0.000 2.574 124 A HA 0.649 4.665 4.320 -0.506 0.000 0.297 124 A C -2.719 174.902 177.584 0.062 0.000 1.062 124 A CA -1.489 50.546 52.037 -0.002 0.000 0.686 124 A CB 0.657 19.600 19.000 -0.094 0.000 1.285 124 A HN -0.178 nan 8.150 nan 0.000 0.403 125 P HA 0.061 nan 4.420 nan 0.000 0.272 125 P C 0.628 177.997 177.300 0.115 0.000 1.248 125 P CA -0.227 62.916 63.100 0.072 0.000 0.799 125 P CB 0.585 32.328 31.700 0.071 0.000 0.997 126 L N 0.058 121.334 121.223 0.088 0.000 2.622 126 L HA -0.074 3.962 4.340 -0.506 0.000 0.233 126 L C 1.602 178.533 176.870 0.102 0.000 1.156 126 L CA 1.619 56.517 54.840 0.097 0.000 0.866 126 L CB -1.151 40.953 42.059 0.074 0.000 0.980 126 L HN 0.222 nan 8.230 nan 0.000 0.448 127 E N -1.321 118.949 120.200 0.117 0.000 2.127 127 E HA 0.019 4.066 4.350 -0.506 0.000 0.191 127 E C 0.351 177.022 176.600 0.119 0.000 0.964 127 E CA 0.047 56.507 56.400 0.100 0.000 0.832 127 E CB -0.127 29.628 29.700 0.091 0.000 0.790 127 E HN 0.292 nan 8.360 nan 0.000 0.465 128 F N 3.891 123.861 119.950 0.034 0.000 2.608 128 F HA 0.052 4.275 4.527 -0.507 0.000 0.380 128 F C -1.847 173.974 175.800 0.036 0.000 1.083 128 F CA -1.945 56.076 58.000 0.036 0.000 1.266 128 F CB 0.489 39.516 39.000 0.045 0.000 1.076 128 F HN -0.062 nan 8.300 nan 0.000 0.574 129 P HA 0.171 nan 4.420 nan 0.000 0.277 129 P C -1.535 175.717 177.300 -0.080 0.000 1.240 129 P CA -0.544 62.431 63.100 -0.208 0.000 0.798 129 P CB 1.281 32.813 31.700 -0.280 0.000 0.979 130 A N 2.915 125.739 122.820 0.007 0.000 2.910 130 A HA 0.401 4.418 4.320 -0.506 0.000 0.316 130 A C -0.101 177.490 177.584 0.011 0.000 1.493 130 A CA -0.494 51.575 52.037 0.053 0.000 1.150 130 A CB -0.589 18.440 19.000 0.048 0.000 1.159 130 A HN 0.435 nan 8.150 nan 0.000 0.526 131 V N 2.073 121.991 119.914 0.006 0.000 2.667 131 V HA 0.805 4.621 4.120 -0.506 0.000 0.308 131 V C 0.475 176.588 176.094 0.031 0.000 1.048 131 V CA -0.261 62.038 62.300 -0.001 0.000 0.928 131 V CB 1.707 33.503 31.823 -0.044 0.000 1.004 131 V HN 1.040 nan 8.190 nan 0.000 0.444 132 A N 4.286 127.127 122.820 0.034 0.000 2.322 132 A HA 0.394 4.411 4.320 -0.506 0.000 0.269 132 A C 0.131 177.760 177.584 0.075 0.000 1.094 132 A CA -0.346 51.720 52.037 0.048 0.000 0.807 132 A CB 0.295 19.317 19.000 0.038 0.000 1.047 132 A HN 0.967 nan 8.150 nan 0.000 0.487 133 D N 0.465 120.916 120.400 0.084 0.000 2.341 133 D HA 0.092 4.428 4.640 -0.506 0.000 0.245 133 D C 0.674 177.061 176.300 0.145 0.000 1.106 133 D CA -0.193 53.878 54.000 0.118 0.000 0.905 133 D CB 0.588 41.452 40.800 0.107 0.000 1.202 133 D HN 0.451 nan 8.370 nan 0.000 0.426 134 F N 2.623 122.583 119.950 0.017 0.000 2.014 134 F HA -0.160 4.063 4.527 -0.506 0.000 0.295 134 F C 2.222 178.030 175.800 0.013 0.000 1.145 134 F CA 1.388 59.395 58.000 0.011 0.000 1.178 134 F CB 0.112 39.117 39.000 0.009 0.000 0.972 134 F HN 0.515 nan 8.300 nan 0.000 0.476 135 E N -0.142 120.028 120.200 -0.051 0.000 2.065 135 E HA -0.317 3.730 4.350 -0.506 0.000 0.201 135 E C 2.297 178.815 176.600 -0.135 0.000 1.016 135 E CA 1.922 58.238 56.400 -0.140 0.000 0.818 135 E CB -0.740 28.973 29.700 0.023 0.000 0.749 135 E HN 0.485 nan 8.360 nan 0.000 0.453 136 C N 0.392 119.665 119.300 -0.044 0.000 2.413 136 C HA -0.137 4.019 4.460 -0.506 0.000 0.277 136 C C 2.961 177.916 174.990 -0.058 0.000 1.228 136 C CA 1.283 60.284 59.018 -0.028 0.000 1.731 136 C CB -1.074 26.681 27.740 0.024 0.000 2.042 136 C HN 0.527 nan 8.230 nan 0.000 0.468 137 T N 0.314 114.830 114.554 -0.063 0.000 2.759 137 T HA -0.164 3.883 4.350 -0.506 0.000 0.269 137 T C 1.782 176.403 174.700 -0.132 0.000 1.042 137 T CA 2.131 64.189 62.100 -0.069 0.000 1.140 137 T CB -0.438 68.415 68.868 -0.026 0.000 0.864 137 T HN 0.614 nan 8.240 nan 0.000 0.455 138 T N 1.894 116.294 114.554 -0.256 0.000 2.674 138 T HA -0.021 4.026 4.350 -0.506 0.000 0.265 138 T C 2.408 177.009 174.700 -0.165 0.000 1.039 138 T CA 1.179 63.111 62.100 -0.280 0.000 1.150 138 T CB -0.632 67.949 68.868 -0.478 0.000 0.864 138 T HN 0.422 nan 8.240 nan 0.000 0.427 139 A N 1.424 124.159 122.820 -0.142 0.000 1.958 139 A HA -0.110 3.907 4.320 -0.506 0.000 0.221 139 A C 2.074 179.620 177.584 -0.063 0.000 1.178 139 A CA 1.481 53.465 52.037 -0.087 0.000 0.642 139 A CB -0.822 18.137 19.000 -0.068 0.000 0.816 139 A HN 0.381 nan 8.150 nan 0.000 0.453 140 L N -0.776 120.412 121.223 -0.058 0.000 2.201 140 L HA -0.070 3.966 4.340 -0.506 0.000 0.212 140 L C 2.364 179.207 176.870 -0.044 0.000 1.105 140 L CA 1.041 55.856 54.840 -0.041 0.000 0.775 140 L CB -0.842 41.197 42.059 -0.032 0.000 0.913 140 L HN 0.206 nan 8.230 nan 0.000 0.440 141 V N -1.084 118.795 119.914 -0.058 0.000 2.649 141 V HA -0.129 3.688 4.120 -0.506 0.000 0.248 141 V C 2.199 178.264 176.094 -0.049 0.000 1.054 141 V CA 1.075 63.343 62.300 -0.054 0.000 1.073 141 V CB -0.287 31.499 31.823 -0.062 0.000 0.699 141 V HN 0.439 nan 8.190 nan 0.000 0.463 142 E N -0.036 120.131 120.200 -0.054 0.000 2.385 142 E HA 0.073 4.120 4.350 -0.506 0.000 0.194 142 E C 2.204 178.786 176.600 -0.030 0.000 1.013 142 E CA 0.808 57.181 56.400 -0.043 0.000 0.866 142 E CB -0.004 29.665 29.700 -0.051 0.000 0.832 142 E HN 0.585 nan 8.360 nan 0.000 0.500 143 A N 1.304 124.107 122.820 -0.030 0.000 1.874 143 A HA 0.062 4.078 4.320 -0.506 0.000 0.214 143 A C 2.342 179.921 177.584 -0.009 0.000 1.189 143 A CA 1.244 53.270 52.037 -0.017 0.000 0.615 143 A CB -0.489 18.501 19.000 -0.017 0.000 0.830 143 A HN 0.263 nan 8.150 nan 0.000 0.443 144 A N -0.011 122.798 122.820 -0.018 0.000 1.877 144 A HA -0.136 3.880 4.320 -0.506 0.000 0.216 144 A C 2.085 179.662 177.584 -0.013 0.000 1.186 144 A CA 1.779 53.803 52.037 -0.021 0.000 0.620 144 A CB -0.400 18.573 19.000 -0.045 0.000 0.822 144 A HN 0.331 nan 8.150 nan 0.000 0.443 145 K N 0.643 121.030 120.400 -0.021 0.000 2.063 145 K HA -0.104 3.913 4.320 -0.506 0.000 0.208 145 K C 1.561 178.159 176.600 -0.003 0.000 1.048 145 K CA 1.471 57.748 56.287 -0.017 0.000 0.928 145 K CB -0.740 31.746 32.500 -0.023 0.000 0.713 145 K HN 0.559 nan 8.250 nan 0.000 0.442 146 S N 0.972 116.671 115.700 -0.002 0.000 3.513 146 S HA 0.210 4.376 4.470 -0.506 0.000 0.209 146 S C 0.671 175.281 174.600 0.016 0.000 1.446 146 S CA -0.399 57.803 58.200 0.004 0.000 1.150 146 S CB -0.265 62.933 63.200 -0.003 0.000 1.266 146 S HN 0.139 nan 8.310 nan 0.000 0.502 147 I N 0.006 120.596 120.570 0.033 0.000 4.724 147 I HA 0.222 4.089 4.170 -0.506 0.000 0.398 147 I C 0.938 177.113 176.117 0.096 0.000 1.074 147 I CA 0.578 61.915 61.300 0.061 0.000 1.395 147 I CB -0.220 37.836 38.000 0.093 0.000 2.372 147 I HN 0.650 nan 8.210 nan 0.000 0.746 148 G N 3.003 111.851 108.800 0.080 0.000 2.545 148 G HA2 0.147 3.803 3.960 -0.506 0.000 0.279 148 G HA3 0.147 3.803 3.960 -0.506 0.000 0.279 148 G C -0.028 174.974 174.900 0.170 0.000 1.131 148 G CA 0.327 45.482 45.100 0.092 0.000 1.100 148 G HN 0.850 nan 8.290 nan 0.000 0.525 149 A N 0.008 122.875 122.820 0.078 0.000 2.539 149 A HA 0.930 4.947 4.320 -0.506 0.000 0.296 149 A C 0.065 177.618 177.584 -0.052 0.000 1.073 149 A CA -0.034 51.992 52.037 -0.018 0.000 0.700 149 A CB 1.482 20.369 19.000 -0.189 0.000 1.296 149 A HN 0.983 nan 8.150 nan 0.000 0.405 150 T N 2.393 116.906 114.554 -0.068 0.000 2.794 150 T HA 0.439 4.486 4.350 -0.506 0.000 0.304 150 T C -0.221 174.432 174.700 -0.077 0.000 0.973 150 T CA 0.314 62.370 62.100 -0.073 0.000 0.972 150 T CB 0.077 68.931 68.868 -0.022 0.000 0.952 150 T HN 0.521 nan 8.240 nan 0.000 0.509 151 T N 4.464 118.951 114.554 -0.113 0.000 2.753 151 T HA 0.293 4.339 4.350 -0.506 0.000 0.297 151 T C -0.258 174.387 174.700 -0.092 0.000 0.981 151 T CA -0.561 61.499 62.100 -0.066 0.000 0.956 151 T CB 0.149 68.982 68.868 -0.060 0.000 0.936 151 T HN 0.502 nan 8.240 nan 0.000 0.463 152 H N 1.004 120.043 119.070 -0.051 0.000 2.473 152 H HA 0.629 4.882 4.556 -0.506 0.000 0.327 152 H C -0.111 175.196 175.328 -0.035 0.000 1.105 152 H CA -0.476 55.550 56.048 -0.037 0.000 1.280 152 H CB 1.305 31.030 29.762 -0.062 0.000 1.450 152 H HN 0.378 nan 8.280 nan 0.000 0.492 153 V N 3.007 122.974 119.914 0.088 0.000 2.735 153 V HA 0.904 4.721 4.120 -0.506 0.000 0.310 153 V C 0.043 176.162 176.094 0.040 0.000 1.061 153 V CA 0.554 62.879 62.300 0.042 0.000 0.913 153 V CB 1.254 33.086 31.823 0.016 0.000 1.005 153 V HN 1.014 nan 8.190 nan 0.000 0.428 154 G N 4.233 113.044 108.800 0.019 0.000 2.564 154 G HA2 0.314 3.970 3.960 -0.506 0.000 0.139 154 G HA3 0.314 3.970 3.960 -0.506 0.000 0.139 154 G C -1.245 173.648 174.900 -0.012 0.000 1.147 154 G CA 0.191 45.297 45.100 0.012 0.000 1.031 154 G HN 1.217 nan 8.290 nan 0.000 0.482 155 V N 0.966 120.864 119.914 -0.026 0.000 2.472 155 V HA 0.721 4.537 4.120 -0.506 0.000 0.290 155 V C 0.146 176.175 176.094 -0.109 0.000 1.037 155 V CA -0.255 62.011 62.300 -0.058 0.000 0.908 155 V CB 1.389 33.183 31.823 -0.049 0.000 0.985 155 V HN 0.741 nan 8.190 nan 0.000 0.454 156 T N 3.308 117.784 114.554 -0.130 0.000 2.856 156 T HA 0.663 4.709 4.350 -0.506 0.000 0.283 156 T C -0.181 174.369 174.700 -0.250 0.000 1.008 156 T CA -0.266 61.725 62.100 -0.183 0.000 0.997 156 T CB 1.583 70.380 68.868 -0.119 0.000 0.992 156 T HN 0.908 nan 8.240 nan 0.000 0.454 157 A N 2.723 125.317 122.820 -0.377 0.000 2.280 157 A HA 0.586 4.603 4.320 -0.506 0.000 0.320 157 A C 0.284 177.803 177.584 -0.108 0.000 1.366 157 A CA -0.575 51.206 52.037 -0.428 0.000 0.938 157 A CB 0.102 18.575 19.000 -0.878 0.000 1.157 157 A HN 0.700 nan 8.150 nan 0.000 0.536 158 S N 1.929 117.597 115.700 -0.053 0.000 2.448 158 S HA 0.336 4.502 4.470 -0.506 0.000 0.279 158 S C 0.405 175.082 174.600 0.127 0.000 1.195 158 S CA -0.188 58.050 58.200 0.063 0.000 1.051 158 S CB 0.881 64.111 63.200 0.049 0.000 0.948 158 S HN 0.699 nan 8.310 nan 0.000 0.493 159 S N 1.182 117.011 115.700 0.216 0.000 2.489 159 S HA 0.246 4.413 4.470 -0.506 0.000 0.291 159 S C 0.513 175.207 174.600 0.157 0.000 1.151 159 S CA -0.713 57.609 58.200 0.203 0.000 1.082 159 S CB 1.085 64.431 63.200 0.243 0.000 1.019 159 S HN 0.659 nan 8.310 nan 0.000 0.492 160 D N 1.851 122.315 120.400 0.106 0.000 2.347 160 D HA 0.098 4.435 4.640 -0.506 0.000 0.215 160 D C 0.715 177.037 176.300 0.035 0.000 0.976 160 D CA 0.712 54.760 54.000 0.080 0.000 0.884 160 D CB 0.305 41.153 40.800 0.081 0.000 0.915 160 D HN 0.669 nan 8.370 nan 0.000 0.526 161 T N -3.598 110.955 114.554 -0.002 0.000 2.916 161 T HA 0.332 4.379 4.350 -0.506 0.000 0.292 161 T C -0.155 174.488 174.700 -0.094 0.000 1.055 161 T CA -0.908 61.162 62.100 -0.051 0.000 1.009 161 T CB 0.953 69.753 68.868 -0.113 0.000 1.118 161 T HN -0.035 nan 8.240 nan 0.000 0.497 162 F N 4.164 123.903 119.950 -0.351 0.000 2.552 162 F HA 0.252 4.478 4.527 -0.501 0.000 0.342 162 F C -0.274 175.182 175.800 -0.574 0.000 1.257 162 F CA -0.752 56.844 58.000 -0.673 0.000 1.058 162 F CB -0.766 37.900 39.000 -0.557 0.000 1.288 162 F HN 0.595 nan 8.300 nan 0.000 0.627 163 Y N 3.687 123.802 120.300 -0.308 0.000 2.591 163 Y HA -0.270 3.974 4.550 -0.510 0.000 0.385 163 Y C -2.249 173.438 175.900 -0.354 0.000 1.556 163 Y CA -1.395 56.370 58.100 -0.558 0.000 1.405 163 Y CB -1.397 36.463 38.460 -1.001 0.000 1.749 163 Y HN 0.433 nan 8.280 nan 0.000 0.342 164 P HA 0.516 nan 4.420 nan 0.000 0.301 164 P C 1.287 178.615 177.300 0.048 0.000 1.369 164 P CA 0.942 63.984 63.100 -0.096 0.000 0.836 164 P CB 0.544 32.091 31.700 -0.256 0.000 2.095 165 G N -1.324 107.602 108.800 0.211 0.000 3.377 165 G HA2 -0.187 3.469 3.960 -0.506 0.000 0.304 165 G HA3 -0.187 3.469 3.960 -0.506 0.000 0.304 165 G C -0.408 174.596 174.900 0.173 0.000 1.366 165 G CA 0.646 45.918 45.100 0.287 0.000 1.020 165 G HN 0.568 nan 8.290 nan 0.000 0.621 166 Q N 1.108 120.985 119.800 0.128 0.000 3.853 166 Q HA 0.365 4.402 4.340 -0.506 0.000 0.147 166 Q C -0.323 175.710 176.000 0.054 0.000 0.849 166 Q CA 0.946 56.797 55.803 0.080 0.000 1.090 166 Q CB -0.146 28.636 28.738 0.074 0.000 1.512 166 Q HN 1.122 nan 8.270 nan 0.000 0.567 167 E N -0.888 119.324 120.200 0.019 0.000 2.431 167 E HA 0.663 4.709 4.350 -0.506 0.000 0.240 167 E C -0.564 176.014 176.600 -0.037 0.000 0.867 167 E CA -1.192 55.191 56.400 -0.028 0.000 0.888 167 E CB 1.481 31.125 29.700 -0.093 0.000 1.739 167 E HN 0.091 nan 8.360 nan 0.000 0.413 168 R N 0.000 120.451 120.500 -0.081 0.000 2.221 168 R HA 0.303 4.339 4.340 -0.506 0.000 0.327 168 R C -0.862 175.464 176.300 0.043 0.000 1.033 168 R CA 0.057 56.152 56.100 -0.009 0.000 0.887 168 R CB 0.266 30.567 30.300 0.000 0.000 1.057 168 R HN 0.736 nan 8.270 nan 0.000 0.455 169 Y N 1.849 122.159 120.300 0.017 0.000 2.937 169 Y HA -0.083 4.163 4.550 -0.506 0.000 0.316 169 Y C 0.048 175.968 175.900 0.032 0.000 0.925 169 Y CA -0.366 57.745 58.100 0.018 0.000 1.110 169 Y CB 0.826 39.272 38.460 -0.023 0.000 1.436 169 Y HN 0.753 nan 8.280 nan 0.000 0.573 170 D N -0.214 120.289 120.400 0.171 0.000 5.008 170 D HA -0.197 4.140 4.640 -0.506 0.000 0.133 170 D C -0.008 176.339 176.300 0.079 0.000 0.637 170 D CA 1.598 55.655 54.000 0.095 0.000 1.064 170 D CB -1.311 39.530 40.800 0.069 0.000 0.704 170 D HN 0.132 nan 8.370 nan 0.000 0.586 171 T N -0.644 113.951 114.554 0.068 0.000 0.544 171 T HA -0.237 3.810 4.350 -0.506 0.000 0.774 171 T C 0.178 174.923 174.700 0.076 0.000 0.992 171 T CA 0.789 62.931 62.100 0.070 0.000 4.075 171 T CB -0.975 67.933 68.868 0.065 0.000 2.302 171 T HN 0.532 nan 8.240 nan 0.000 0.398 172 Y N 2.960 123.255 120.300 -0.008 0.000 2.403 172 Y HA 0.046 4.293 4.550 -0.505 0.000 0.291 172 Y C 1.910 177.808 175.900 -0.003 0.000 1.143 172 Y CA 2.361 60.456 58.100 -0.008 0.000 1.257 172 Y CB 0.056 38.506 38.460 -0.017 0.000 0.984 172 Y HN 0.917 nan 8.280 nan 0.000 0.550 173 S N -1.708 113.916 115.700 -0.127 0.000 4.159 173 S HA -0.250 3.917 4.470 -0.506 0.000 0.514 173 S C 1.354 175.887 174.600 -0.112 0.000 1.865 173 S CA 1.297 59.402 58.200 -0.158 0.000 4.250 173 S CB -1.941 61.132 63.200 -0.211 0.000 0.202 173 S HN 1.386 nan 8.310 nan 0.000 0.454 174 G N 1.497 110.169 108.800 -0.213 0.000 2.675 174 G HA2 -0.250 3.406 3.960 -0.506 0.000 0.312 174 G HA3 -0.250 3.406 3.960 -0.506 0.000 0.312 174 G C 0.724 175.603 174.900 -0.034 0.000 1.186 174 G CA 2.670 47.739 45.100 -0.052 0.000 0.965 174 G HN 1.842 nan 8.290 nan 0.000 0.548 175 R N -0.029 120.470 120.500 -0.001 0.000 2.299 175 R HA 0.648 4.685 4.340 -0.506 0.000 0.197 175 R C 2.355 178.652 176.300 -0.005 0.000 0.971 175 R CA 2.072 58.172 56.100 -0.000 0.000 1.030 175 R CB -1.002 29.304 30.300 0.010 0.000 0.932 175 R HN 2.410 nan 8.270 nan 0.000 0.477 176 V N -2.705 117.201 119.914 -0.013 0.000 0.686 176 V HA -0.269 3.547 4.120 -0.506 0.000 0.092 176 V C 0.333 176.432 176.094 0.008 0.000 0.861 176 V CA 0.730 63.025 62.300 -0.009 0.000 3.114 176 V CB -1.742 30.076 31.823 -0.008 0.000 0.238 176 V HN 0.440 nan 8.190 nan 0.000 0.177 177 V N 2.291 122.219 119.914 0.023 0.000 2.407 177 V HA 0.684 4.501 4.120 -0.506 0.000 0.291 177 V C 0.522 176.651 176.094 0.058 0.000 1.018 177 V CA -0.264 62.061 62.300 0.042 0.000 0.842 177 V CB 1.356 33.221 31.823 0.069 0.000 0.996 177 V HN 0.718 nan 8.190 nan 0.000 0.426 178 R N 3.305 123.828 120.500 0.038 0.000 3.380 178 R HA 0.035 4.072 4.340 -0.506 0.000 0.179 178 R C 1.728 178.068 176.300 0.067 0.000 0.819 178 R CA 0.635 56.729 56.100 -0.010 0.000 1.282 178 R CB -0.181 30.017 30.300 -0.170 0.000 0.641 178 R HN 0.865 nan 8.270 nan 0.000 0.478 179 H N -0.094 119.079 119.070 0.171 0.000 2.898 179 H HA 0.010 4.262 4.556 -0.506 0.000 0.291 179 H C 0.146 175.446 175.328 -0.046 0.000 1.101 179 H CA 0.180 56.259 56.048 0.051 0.000 1.210 179 H CB -0.523 29.230 29.762 -0.014 0.000 1.278 179 H HN 0.243 nan 8.280 nan 0.000 0.640 180 F N 0.592 120.633 119.950 0.150 0.000 2.688 180 F HA 0.195 4.420 4.527 -0.503 0.000 0.310 180 F C 2.067 177.931 175.800 0.107 0.000 1.098 180 F CA -0.479 57.622 58.000 0.169 0.000 1.228 180 F CB 0.546 39.638 39.000 0.154 0.000 1.042 180 F HN 0.076 nan 8.300 nan 0.000 0.557 181 K N 0.620 121.143 120.400 0.205 0.000 2.059 181 K HA -0.166 3.850 4.320 -0.506 0.000 0.212 181 K C 1.811 178.465 176.600 0.089 0.000 1.050 181 K CA 1.727 58.091 56.287 0.128 0.000 0.927 181 K CB -0.462 32.088 32.500 0.083 0.000 0.714 181 K HN 0.372 nan 8.250 nan 0.000 0.447 182 G N -0.299 108.527 108.800 0.044 0.000 3.605 182 G HA2 0.011 3.667 3.960 -0.506 0.000 0.277 182 G HA3 0.011 3.667 3.960 -0.506 0.000 0.277 182 G C 0.876 175.740 174.900 -0.059 0.000 1.093 182 G CA 0.189 45.285 45.100 -0.006 0.000 0.821 182 G HN 0.373 nan 8.290 nan 0.000 0.532 183 S N -0.332 115.370 115.700 0.002 0.000 2.481 183 S HA -0.050 4.117 4.470 -0.506 0.000 0.231 183 S C 2.119 176.724 174.600 0.008 0.000 0.996 183 S CA 0.919 59.053 58.200 -0.110 0.000 0.942 183 S CB -0.061 63.298 63.200 0.264 0.000 0.768 183 S HN 0.223 nan 8.310 nan 0.000 0.520 184 M N 3.651 123.350 119.600 0.165 0.000 2.101 184 M HA -0.082 4.094 4.480 -0.506 0.000 0.259 184 M C 2.227 178.581 176.300 0.090 0.000 1.083 184 M CA 2.143 57.576 55.300 0.223 0.000 1.114 184 M CB -0.905 31.797 32.600 0.171 0.000 1.281 184 M HN 0.384 nan 8.290 nan 0.000 0.422 185 E N -0.088 120.126 120.200 0.024 0.000 2.187 185 E HA -0.257 3.789 4.350 -0.506 0.000 0.199 185 E C 1.644 178.209 176.600 -0.058 0.000 1.004 185 E CA 1.636 58.029 56.400 -0.012 0.000 0.813 185 E CB -1.057 28.631 29.700 -0.020 0.000 0.736 185 E HN 0.636 nan 8.360 nan 0.000 0.468 186 E N 0.802 120.909 120.200 -0.156 0.000 1.996 186 E HA -0.164 3.883 4.350 -0.506 0.000 0.197 186 E C 2.099 178.591 176.600 -0.180 0.000 1.002 186 E CA 1.518 57.751 56.400 -0.277 0.000 0.840 186 E CB -0.682 28.671 29.700 -0.577 0.000 0.786 186 E HN 0.493 nan 8.360 nan 0.000 0.469 187 W N 1.715 122.999 121.300 -0.027 0.000 2.305 187 W HA -0.243 4.117 4.660 -0.500 0.000 0.308 187 W C 2.671 179.136 176.519 -0.089 0.000 1.226 187 W CA 1.073 58.374 57.345 -0.074 0.000 1.253 187 W CB -0.554 28.819 29.460 -0.144 0.000 1.146 187 W HN 0.341 nan 8.180 nan 0.000 0.507 188 Q N 0.849 120.732 119.800 0.138 0.000 2.030 188 Q HA -0.234 3.803 4.340 -0.506 0.000 0.204 188 Q C 2.365 178.389 176.000 0.041 0.000 0.986 188 Q CA 2.453 58.290 55.803 0.056 0.000 0.843 188 Q CB -0.515 28.247 28.738 0.040 0.000 0.904 188 Q HN 0.240 nan 8.270 nan 0.000 0.420 189 A N -0.140 122.693 122.820 0.020 0.000 2.119 189 A HA -0.023 3.994 4.320 -0.506 0.000 0.217 189 A C 1.821 179.413 177.584 0.014 0.000 1.153 189 A CA 0.837 52.877 52.037 0.005 0.000 0.692 189 A CB -0.267 18.722 19.000 -0.018 0.000 0.799 189 A HN 0.481 nan 8.150 nan 0.000 0.458 190 M N -1.296 118.327 119.600 0.039 0.000 2.556 190 M HA 0.130 4.307 4.480 -0.506 0.000 0.245 190 M C 1.198 177.537 176.300 0.065 0.000 1.128 190 M CA 0.857 56.192 55.300 0.058 0.000 1.069 190 M CB 0.225 32.892 32.600 0.113 0.000 1.469 190 M HN 0.625 nan 8.290 nan 0.000 0.494 191 G N 1.234 110.068 108.800 0.058 0.000 2.165 191 G HA2 -0.168 3.489 3.960 -0.506 0.000 0.226 191 G HA3 -0.168 3.489 3.960 -0.506 0.000 0.226 191 G C -0.219 174.697 174.900 0.027 0.000 1.035 191 G CA -0.432 44.695 45.100 0.046 0.000 0.744 191 G HN 0.283 nan 8.290 nan 0.000 0.501 192 V N 1.105 121.025 119.914 0.011 0.000 2.607 192 V HA 0.445 4.262 4.120 -0.506 0.000 0.289 192 V C 1.660 177.693 176.094 -0.103 0.000 1.053 192 V CA 0.188 62.444 62.300 -0.073 0.000 0.996 192 V CB 1.542 33.269 31.823 -0.160 0.000 0.995 192 V HN 0.400 nan 8.190 nan 0.000 0.476 193 M N 3.396 122.923 119.600 -0.123 0.000 2.388 193 M HA 0.138 4.314 4.480 -0.506 0.000 0.265 193 M C 0.513 176.697 176.300 -0.192 0.000 1.088 193 M CA 0.797 56.013 55.300 -0.139 0.000 1.134 193 M CB 0.005 32.530 32.600 -0.124 0.000 1.384 193 M HN 0.923 nan 8.290 nan 0.000 0.447 194 N N -1.898 116.655 118.700 -0.246 0.000 3.356 194 N HA 0.125 4.561 4.740 -0.506 0.000 0.246 194 N C -1.938 173.341 175.510 -0.385 0.000 1.480 194 N CA -0.688 52.196 53.050 -0.276 0.000 0.877 194 N CB 1.083 39.459 38.487 -0.185 0.000 1.431 194 N HN -0.104 nan 8.380 nan 0.000 0.500 195 Y N -0.713 119.324 120.300 -0.438 0.000 2.468 195 Y HA 0.645 4.890 4.550 -0.507 0.000 0.342 195 Y C 0.494 176.048 175.900 -0.576 0.000 1.021 195 Y CA -0.236 57.481 58.100 -0.638 0.000 1.079 195 Y CB 1.788 39.490 38.460 -1.263 0.000 1.226 195 Y HN 0.811 nan 8.280 nan 0.000 0.460 196 E N 0.528 120.675 120.200 -0.088 0.000 2.415 196 E HA 0.542 4.588 4.350 -0.506 0.000 0.255 196 E C -0.806 175.967 176.600 0.288 0.000 0.936 196 E CA -0.335 56.133 56.400 0.114 0.000 0.876 196 E CB 1.209 30.946 29.700 0.062 0.000 1.696 196 E HN 0.583 nan 8.360 nan 0.000 0.435 197 M N -0.434 119.312 119.600 0.244 0.000 2.114 197 M HA 0.224 4.401 4.480 -0.506 0.000 0.325 197 M C 0.223 176.603 176.300 0.134 0.000 0.946 197 M CA 0.239 55.670 55.300 0.218 0.000 1.137 197 M CB 0.793 33.534 32.600 0.235 0.000 2.041 197 M HN 0.306 nan 8.290 nan 0.000 0.692 198 E N 0.202 120.466 120.200 0.107 0.000 2.498 198 E HA 0.119 4.166 4.350 -0.506 0.000 0.203 198 E C 1.564 178.197 176.600 0.056 0.000 1.013 198 E CA 0.302 56.748 56.400 0.076 0.000 0.927 198 E CB 0.164 29.903 29.700 0.064 0.000 1.012 198 E HN 0.303 nan 8.360 nan 0.000 0.482 199 S N 1.189 116.921 115.700 0.053 0.000 2.344 199 S HA -0.198 3.969 4.470 -0.506 0.000 0.217 199 S C 2.326 176.943 174.600 0.029 0.000 1.033 199 S CA 0.900 59.119 58.200 0.031 0.000 1.017 199 S CB -0.764 62.447 63.200 0.018 0.000 0.941 199 S HN 0.318 nan 8.310 nan 0.000 0.430 200 A N 1.953 124.796 122.820 0.039 0.000 1.971 200 A HA -0.185 3.832 4.320 -0.506 0.000 0.222 200 A C 2.324 179.950 177.584 0.069 0.000 1.182 200 A CA 2.397 54.466 52.037 0.054 0.000 0.649 200 A CB -1.698 17.341 19.000 0.067 0.000 0.818 200 A HN 0.596 nan 8.150 nan 0.000 0.458 201 T N -0.196 114.397 114.554 0.066 0.000 2.643 201 T HA -0.080 3.967 4.350 -0.506 0.000 0.256 201 T C 1.870 176.545 174.700 -0.043 0.000 1.061 201 T CA 1.320 63.456 62.100 0.061 0.000 1.163 201 T CB -0.592 68.321 68.868 0.074 0.000 0.865 201 T HN 0.392 nan 8.240 nan 0.000 0.407 202 L N 1.335 122.523 121.223 -0.058 0.000 1.978 202 L HA -0.095 3.942 4.340 -0.506 0.000 0.218 202 L C 2.228 179.028 176.870 -0.117 0.000 1.075 202 L CA 1.737 56.501 54.840 -0.127 0.000 0.767 202 L CB -1.068 40.944 42.059 -0.079 0.000 0.890 202 L HN 0.260 nan 8.230 nan 0.000 0.434 203 L N -1.100 120.100 121.223 -0.039 0.000 1.943 203 L HA -0.273 3.764 4.340 -0.506 0.000 0.215 203 L C 2.450 179.334 176.870 0.023 0.000 1.074 203 L CA 2.272 57.111 54.840 -0.001 0.000 0.759 203 L CB -1.302 40.770 42.059 0.023 0.000 0.888 203 L HN 0.324 nan 8.230 nan 0.000 0.433 204 T N -0.403 114.187 114.554 0.061 0.000 2.653 204 T HA -0.247 3.799 4.350 -0.506 0.000 0.268 204 T C 1.262 175.959 174.700 -0.005 0.000 1.035 204 T CA 1.349 63.531 62.100 0.136 0.000 1.154 204 T CB -0.243 68.736 68.868 0.186 0.000 0.862 204 T HN 0.044 nan 8.240 nan 0.000 0.441 205 M N 0.856 120.332 119.600 -0.205 0.000 3.663 205 M HA 0.310 4.486 4.480 -0.506 0.000 0.198 205 M C 0.032 176.118 176.300 -0.357 0.000 1.365 205 M CA -0.945 54.061 55.300 -0.489 0.000 1.595 205 M CB -1.753 30.110 32.600 -1.228 0.000 1.120 205 M HN 0.302 nan 8.290 nan 0.000 0.522 206 C N -1.992 117.206 119.300 -0.170 0.000 4.455 206 C HA 0.245 4.402 4.460 -0.506 0.000 0.479 206 C C 2.113 177.111 174.990 0.013 0.000 0.985 206 C CA 0.285 59.237 59.018 -0.111 0.000 2.414 206 C CB -0.627 27.037 27.740 -0.126 0.000 3.106 206 C HN 0.578 nan 8.230 nan 0.000 0.384 207 A N 1.738 124.614 122.820 0.093 0.000 2.204 207 A HA -0.171 3.845 4.320 -0.506 0.000 0.220 207 A C 2.017 179.778 177.584 0.296 0.000 1.165 207 A CA 2.464 54.630 52.037 0.215 0.000 0.671 207 A CB -0.558 18.628 19.000 0.309 0.000 0.792 207 A HN 0.912 nan 8.150 nan 0.000 0.473 208 S N -1.388 114.404 115.700 0.153 0.000 2.336 208 S HA 0.019 4.185 4.470 -0.506 0.000 0.214 208 S C 0.774 175.434 174.600 0.100 0.000 1.032 208 S CA 1.054 59.303 58.200 0.081 0.000 1.001 208 S CB -0.197 62.945 63.200 -0.097 0.000 0.953 208 S HN 0.787 nan 8.310 nan 0.000 0.430 209 Q N -1.356 118.478 119.800 0.056 0.000 2.541 209 Q HA 0.453 4.489 4.340 -0.506 0.000 0.259 209 Q C -0.221 175.806 176.000 0.045 0.000 0.974 209 Q CA 0.287 56.124 55.803 0.055 0.000 0.955 209 Q CB 0.969 29.732 28.738 0.043 0.000 1.517 209 Q HN 1.098 nan 8.270 nan 0.000 0.412 210 G N 2.742 111.577 108.800 0.059 0.000 2.147 210 G HA2 -0.265 3.392 3.960 -0.506 0.000 0.244 210 G HA3 -0.265 3.392 3.960 -0.506 0.000 0.244 210 G C 0.215 175.163 174.900 0.080 0.000 1.005 210 G CA 0.708 45.850 45.100 0.070 0.000 0.713 210 G HN 0.645 nan 8.290 nan 0.000 0.515 211 L N -2.959 118.310 121.223 0.076 0.000 1.941 211 L HA 0.470 4.507 4.340 -0.506 0.000 0.231 211 L C 1.544 178.487 176.870 0.122 0.000 1.087 211 L CA 0.402 55.288 54.840 0.076 0.000 1.668 211 L CB -0.491 41.621 42.059 0.089 0.000 1.374 211 L HN 0.150 nan 8.230 nan 0.000 0.780 212 R N 0.939 121.509 120.500 0.117 0.000 2.532 212 R HA -0.002 4.035 4.340 -0.506 0.000 0.317 212 R C -0.810 175.596 176.300 0.176 0.000 1.026 212 R CA 0.822 56.999 56.100 0.129 0.000 0.846 212 R CB -1.924 28.449 30.300 0.122 0.000 2.375 212 R HN 0.854 nan 8.270 nan 0.000 0.497 213 A N 0.434 123.333 122.820 0.131 0.000 2.605 213 A HA 0.880 4.896 4.320 -0.506 0.000 0.294 213 A C -0.238 177.397 177.584 0.084 0.000 1.062 213 A CA 0.064 52.184 52.037 0.138 0.000 0.682 213 A CB 2.392 21.445 19.000 0.089 0.000 1.278 213 A HN 0.851 nan 8.150 nan 0.000 0.410 214 G N -0.450 108.395 108.800 0.075 0.000 2.649 214 G HA2 0.696 4.353 3.960 -0.506 0.000 0.290 214 G HA3 0.696 4.353 3.960 -0.506 0.000 0.290 214 G C -1.388 173.536 174.900 0.040 0.000 1.426 214 G CA -0.216 44.910 45.100 0.044 0.000 0.794 214 G HN 1.263 nan 8.290 nan 0.000 0.483 215 M N 1.137 120.750 119.600 0.023 0.000 2.277 215 M HA 0.552 4.728 4.480 -0.506 0.000 0.282 215 M C -1.345 174.960 176.300 0.008 0.000 1.074 215 M CA -0.595 54.718 55.300 0.021 0.000 0.954 215 M CB 1.979 34.591 32.600 0.019 0.000 1.672 215 M HN 0.402 nan 8.290 nan 0.000 0.471 216 V N 2.822 122.741 119.914 0.009 0.000 2.973 216 V HA 1.017 4.834 4.120 -0.506 0.000 0.314 216 V C -0.160 175.934 176.094 -0.000 0.000 1.066 216 V CA -0.658 61.641 62.300 -0.001 0.000 1.021 216 V CB 1.478 33.300 31.823 -0.001 0.000 1.076 216 V HN 0.939 nan 8.190 nan 0.000 0.462 217 A N 1.202 124.016 122.820 -0.010 0.000 2.512 217 A HA 0.719 4.736 4.320 -0.506 0.000 0.294 217 A C -0.301 177.271 177.584 -0.019 0.000 1.054 217 A CA 0.041 52.073 52.037 -0.008 0.000 0.756 217 A CB 1.116 20.110 19.000 -0.011 0.000 1.293 217 A HN 1.307 nan 8.150 nan 0.000 0.395 218 G N 0.447 109.242 108.800 -0.009 0.000 2.356 218 G HA2 0.535 4.191 3.960 -0.506 0.000 0.298 218 G HA3 0.535 4.191 3.960 -0.506 0.000 0.298 218 G C -0.478 174.418 174.900 -0.007 0.000 1.145 218 G CA -0.402 44.691 45.100 -0.013 0.000 0.850 218 G HN 1.045 nan 8.290 nan 0.000 0.487 219 V N 4.349 124.251 119.914 -0.020 0.000 2.372 219 V HA 0.083 3.900 4.120 -0.506 0.000 0.261 219 V C 1.470 177.564 176.094 0.000 0.000 1.055 219 V CA -0.162 62.123 62.300 -0.025 0.000 0.930 219 V CB 0.474 32.259 31.823 -0.064 0.000 1.031 219 V HN 0.778 nan 8.190 nan 0.000 0.479 220 I N 4.101 124.684 120.570 0.022 0.000 3.030 220 I HA 0.256 4.122 4.170 -0.506 0.000 0.270 220 I C 0.453 176.592 176.117 0.037 0.000 1.211 220 I CA 0.459 61.781 61.300 0.036 0.000 1.479 220 I CB 0.394 38.427 38.000 0.055 0.000 1.105 220 I HN 0.435 nan 8.210 nan 0.000 0.447 221 V N -2.128 117.804 119.914 0.030 0.000 3.253 221 V HA 0.525 4.342 4.120 -0.506 0.000 0.300 221 V C -1.345 174.746 176.094 -0.004 0.000 1.398 221 V CA -0.884 61.432 62.300 0.027 0.000 1.067 221 V CB 1.450 33.310 31.823 0.062 0.000 1.102 221 V HN 0.311 nan 8.190 nan 0.000 0.455 222 N N -0.124 118.569 118.700 -0.011 0.000 2.265 222 N HA 0.535 4.971 4.740 -0.506 0.000 0.300 222 N C -0.612 174.881 175.510 -0.028 0.000 1.148 222 N CA -0.760 52.267 53.050 -0.039 0.000 0.772 222 N CB 2.975 41.435 38.487 -0.045 0.000 1.434 222 N HN 0.732 nan 8.380 nan 0.000 0.481 223 R N 0.411 120.882 120.500 -0.047 0.000 2.609 223 R HA 0.236 4.272 4.340 -0.506 0.000 0.326 223 R C -0.570 175.709 176.300 -0.035 0.000 1.090 223 R CA 0.048 56.117 56.100 -0.053 0.000 1.072 223 R CB 0.522 30.764 30.300 -0.097 0.000 1.330 223 R HN 0.349 nan 8.270 nan 0.000 0.572 224 T N 0.764 115.304 114.554 -0.024 0.000 3.446 224 T HA 0.278 4.324 4.350 -0.506 0.000 0.289 224 T C -0.654 174.044 174.700 -0.004 0.000 1.203 224 T CA -0.570 61.524 62.100 -0.011 0.000 1.645 224 T CB 0.830 69.692 68.868 -0.009 0.000 0.841 224 T HN -0.026 nan 8.240 nan 0.000 0.617 225 Q N 0.787 120.588 119.800 0.001 0.000 2.721 225 Q HA 0.463 4.499 4.340 -0.506 0.000 0.359 225 Q C -0.897 175.109 176.000 0.010 0.000 0.707 225 Q CA -0.665 55.142 55.803 0.007 0.000 0.900 225 Q CB 0.881 29.622 28.738 0.006 0.000 1.200 225 Q HN 0.357 nan 8.270 nan 0.000 0.504 226 Q N -0.123 119.685 119.800 0.012 0.000 2.169 226 Q HA 0.092 4.129 4.340 -0.506 0.000 0.217 226 Q C -0.653 175.356 176.000 0.015 0.000 0.712 226 Q CA 0.261 56.072 55.803 0.014 0.000 1.001 226 Q CB 0.907 29.653 28.738 0.013 0.000 1.361 226 Q HN 0.506 nan 8.270 nan 0.000 0.358 227 E N -0.115 120.094 120.200 0.015 0.000 2.933 227 E HA 0.204 4.250 4.350 -0.506 0.000 0.246 227 E C 0.820 177.430 176.600 0.017 0.000 1.066 227 E CA 0.492 56.901 56.400 0.015 0.000 0.984 227 E CB -0.074 29.635 29.700 0.014 0.000 2.860 227 E HN 0.281 nan 8.360 nan 0.000 0.586 228 I N 0.857 121.437 120.570 0.017 0.000 2.656 228 I HA 0.224 4.091 4.170 -0.506 0.000 0.179 228 I C -1.447 174.683 176.117 0.022 0.000 1.384 228 I CA -1.216 60.095 61.300 0.019 0.000 0.648 228 I CB -1.512 36.498 38.000 0.018 0.000 1.826 228 I HN 0.122 nan 8.210 nan 0.000 1.073 229 P HA 0.056 nan 4.420 nan 0.000 0.274 229 P C 0.044 177.357 177.300 0.023 0.000 1.237 229 P CA -0.218 62.897 63.100 0.025 0.000 0.793 229 P CB 0.466 32.185 31.700 0.032 0.000 0.977 230 N N 1.228 119.942 118.700 0.022 0.000 2.137 230 N HA -0.245 4.192 4.740 -0.506 0.000 0.190 230 N C 1.220 176.741 175.510 0.019 0.000 1.017 230 N CA 1.951 55.013 53.050 0.020 0.000 0.859 230 N CB -0.336 38.164 38.487 0.022 0.000 1.002 230 N HN 0.617 nan 8.380 nan 0.000 0.428 231 A N -0.233 122.599 122.820 0.020 0.000 1.252 231 A HA -0.256 3.760 4.320 -0.506 0.000 0.267 231 A C 1.382 178.975 177.584 0.016 0.000 1.695 231 A CA 1.497 53.545 52.037 0.018 0.000 1.094 231 A CB -1.847 17.162 19.000 0.015 0.000 1.471 231 A HN 0.523 nan 8.150 nan 0.000 0.723 232 E N 0.139 120.347 120.200 0.013 0.000 2.230 232 E HA 0.005 4.052 4.350 -0.506 0.000 0.192 232 E C 1.544 178.151 176.600 0.012 0.000 0.987 232 E CA 1.626 58.032 56.400 0.010 0.000 0.841 232 E CB -0.825 28.879 29.700 0.007 0.000 0.783 232 E HN 0.718 nan 8.360 nan 0.000 0.481 233 T N 1.615 116.178 114.554 0.015 0.000 3.085 233 T HA 0.042 4.089 4.350 -0.506 0.000 0.263 233 T C 1.646 176.362 174.700 0.026 0.000 1.127 233 T CA 0.647 62.759 62.100 0.019 0.000 1.103 233 T CB -0.172 68.708 68.868 0.021 0.000 0.921 233 T HN 0.136 nan 8.240 nan 0.000 0.510 234 M N 2.006 121.621 119.600 0.025 0.000 2.065 234 M HA -0.180 3.996 4.480 -0.506 0.000 0.259 234 M C 2.399 178.717 176.300 0.030 0.000 1.069 234 M CA 1.687 57.005 55.300 0.030 0.000 1.110 234 M CB -0.084 32.534 32.600 0.030 0.000 1.328 234 M HN 0.040 nan 8.290 nan 0.000 0.405 235 K N -0.155 120.259 120.400 0.023 0.000 2.283 235 K HA -0.225 3.792 4.320 -0.506 0.000 0.202 235 K C 1.668 178.281 176.600 0.022 0.000 1.048 235 K CA 1.585 57.884 56.287 0.020 0.000 0.948 235 K CB -0.915 31.591 32.500 0.010 0.000 0.742 235 K HN 0.623 nan 8.250 nan 0.000 0.458 236 Q N 1.802 121.615 119.800 0.022 0.000 2.297 236 Q HA -0.132 3.904 4.340 -0.506 0.000 0.208 236 Q C 1.512 177.540 176.000 0.048 0.000 0.981 236 Q CA 1.980 57.794 55.803 0.019 0.000 0.876 236 Q CB -0.165 28.580 28.738 0.011 0.000 0.921 236 Q HN 0.604 nan 8.270 nan 0.000 0.446 237 T N -3.075 111.521 114.554 0.071 0.000 3.067 237 T HA -0.053 3.994 4.350 -0.506 0.000 0.257 237 T C 1.464 176.226 174.700 0.104 0.000 1.105 237 T CA 0.737 62.909 62.100 0.120 0.000 1.104 237 T CB 0.088 69.008 68.868 0.087 0.000 0.925 237 T HN 0.448 nan 8.240 nan 0.000 0.498 238 E N 1.554 121.790 120.200 0.061 0.000 2.047 238 E HA -0.091 3.956 4.350 -0.506 0.000 0.191 238 E C 1.719 178.347 176.600 0.048 0.000 0.987 238 E CA 1.179 57.605 56.400 0.042 0.000 0.799 238 E CB -0.332 29.381 29.700 0.021 0.000 0.752 238 E HN 0.484 nan 8.360 nan 0.000 0.449 239 S N -0.849 114.875 115.700 0.039 0.000 2.727 239 S HA -0.048 4.119 4.470 -0.506 0.000 0.226 239 S C 0.935 175.566 174.600 0.051 0.000 0.963 239 S CA 0.467 58.679 58.200 0.021 0.000 0.950 239 S CB -0.262 62.932 63.200 -0.010 0.000 0.779 239 S HN 0.398 nan 8.310 nan 0.000 0.532 240 H N -0.205 118.860 119.070 -0.009 0.000 2.426 240 H HA 0.347 4.599 4.556 -0.507 0.000 0.286 240 H C 2.150 177.475 175.328 -0.006 0.000 0.990 240 H CA 0.572 56.616 56.048 -0.006 0.000 1.237 240 H CB 0.071 29.833 29.762 -0.001 0.000 1.466 240 H HN 0.395 nan 8.280 nan 0.000 0.525 241 A N 0.501 123.399 122.820 0.131 0.000 2.066 241 A HA -0.028 3.988 4.320 -0.506 0.000 0.218 241 A C 2.126 179.732 177.584 0.038 0.000 1.157 241 A CA 0.972 53.031 52.037 0.036 0.000 0.670 241 A CB -0.382 18.624 19.000 0.011 0.000 0.804 241 A HN 0.281 nan 8.150 nan 0.000 0.453 242 V N -0.044 119.897 119.914 0.045 0.000 2.591 242 V HA -0.186 3.631 4.120 -0.506 0.000 0.249 242 V C 2.294 178.398 176.094 0.017 0.000 1.053 242 V CA 2.013 64.324 62.300 0.018 0.000 1.068 242 V CB -0.528 31.296 31.823 0.001 0.000 0.689 242 V HN 0.525 nan 8.190 nan 0.000 0.462 243 K N 0.118 120.540 120.400 0.035 0.000 2.057 243 K HA -0.045 3.971 4.320 -0.506 0.000 0.206 243 K C 2.058 178.674 176.600 0.026 0.000 1.050 243 K CA 1.413 57.715 56.287 0.025 0.000 0.935 243 K CB -0.252 32.268 32.500 0.033 0.000 0.715 243 K HN 0.373 nan 8.250 nan 0.000 0.439 244 I N 0.604 121.199 120.570 0.040 0.000 2.179 244 I HA -0.275 3.592 4.170 -0.506 0.000 0.242 244 I C 2.424 178.543 176.117 0.005 0.000 1.088 244 I CA 1.019 62.331 61.300 0.020 0.000 1.357 244 I CB -0.371 37.636 38.000 0.011 0.000 1.051 244 I HN 0.012 nan 8.210 nan 0.000 0.409 245 V N 0.510 120.427 119.914 0.005 0.000 2.407 245 V HA -0.202 3.615 4.120 -0.506 0.000 0.248 245 V C 2.358 178.450 176.094 -0.005 0.000 1.055 245 V CA 1.728 64.028 62.300 -0.000 0.000 1.049 245 V CB 0.057 31.882 31.823 0.003 0.000 0.662 245 V HN 0.228 nan 8.190 nan 0.000 0.455 246 V N -0.101 119.810 119.914 -0.005 0.000 2.358 246 V HA -0.168 3.649 4.120 -0.506 0.000 0.246 246 V C 2.640 178.729 176.094 -0.009 0.000 1.047 246 V CA 2.212 64.506 62.300 -0.009 0.000 1.035 246 V CB -0.621 31.195 31.823 -0.011 0.000 0.658 246 V HN 0.588 nan 8.190 nan 0.000 0.452 247 E N 0.236 120.433 120.200 -0.005 0.000 2.051 247 E HA -0.215 3.832 4.350 -0.506 0.000 0.192 247 E C 2.379 178.971 176.600 -0.013 0.000 0.991 247 E CA 1.503 57.899 56.400 -0.007 0.000 0.799 247 E CB -0.287 29.412 29.700 -0.003 0.000 0.748 247 E HN 0.548 nan 8.360 nan 0.000 0.449 248 A N 1.270 124.081 122.820 -0.015 0.000 1.940 248 A HA -0.154 3.862 4.320 -0.506 0.000 0.219 248 A C 2.331 179.902 177.584 -0.021 0.000 1.176 248 A CA 2.025 54.050 52.037 -0.021 0.000 0.631 248 A CB -0.452 18.535 19.000 -0.020 0.000 0.814 248 A HN 0.295 nan 8.150 nan 0.000 0.446 249 A N 0.478 123.287 122.820 -0.018 0.000 2.016 249 A HA -0.071 3.946 4.320 -0.506 0.000 0.217 249 A C 2.158 179.731 177.584 -0.020 0.000 1.162 249 A CA 1.262 53.286 52.037 -0.021 0.000 0.662 249 A CB -0.431 18.556 19.000 -0.023 0.000 0.812 249 A HN 0.729 nan 8.150 nan 0.000 0.450 250 R N -0.259 120.232 120.500 -0.016 0.000 2.092 250 R HA -0.031 4.005 4.340 -0.506 0.000 0.231 250 R C 1.879 178.170 176.300 -0.015 0.000 1.119 250 R CA 1.314 57.406 56.100 -0.014 0.000 0.970 250 R CB -0.429 29.865 30.300 -0.011 0.000 0.864 250 R HN 0.394 nan 8.270 nan 0.000 0.440 251 R N 0.374 120.864 120.500 -0.018 0.000 2.235 251 R HA 0.108 4.145 4.340 -0.506 0.000 0.213 251 R C 1.429 177.717 176.300 -0.021 0.000 1.059 251 R CA 0.431 56.519 56.100 -0.020 0.000 0.997 251 R CB 0.043 30.327 30.300 -0.026 0.000 0.884 251 R HN 0.187 nan 8.270 nan 0.000 0.462 252 L N 0.376 121.586 121.223 -0.021 0.000 2.585 252 L HA 0.172 4.208 4.340 -0.506 0.000 0.226 252 L C 0.586 177.447 176.870 -0.016 0.000 1.113 252 L CA 0.196 55.024 54.840 -0.019 0.000 0.876 252 L CB -0.437 41.610 42.059 -0.020 0.000 1.072 252 L HN 0.093 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.213 121.223 -0.017 0.000 2.949 253 L HA 0.000 4.037 4.340 -0.506 0.000 0.249 253 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502