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 1iru_1_S DATA FIRST_RESID 8 DATA SEQUENCE YDRGVNTFSP EGRLFQVEYD IEAIKLGSTA IGIQTSEGVC LAVEKRITSP DATA SEQUENCE LMEPSSIEKI VEIDAHIGCA MSGLIADAKT LIDKARVETQ NHWFTYNETM DATA SEQUENCE TVESVTQAVS NLALQFGEED ADPGAMSRPF GVALLFGGVD EKGPQLFHMD DATA SEQUENCE PSGTFVQCDA RAIGSASEGA QSSLQELYHK SMTLKEAIKS SLIILKQVME DATA SEQUENCE EKLNATNIEL ATVQPGQNFH MFTKEELEEV IKDI 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.868 175.900 -0.053 0.000 1.272 8 Y CA 0.000 58.072 58.100 -0.047 0.000 1.940 8 Y CB 0.000 38.421 38.460 -0.066 0.000 1.050 9 D N 2.698 123.074 120.400 -0.040 0.000 2.593 9 D HA 0.739 5.378 4.640 -0.000 0.000 0.251 9 D C -0.088 176.195 176.300 -0.027 0.000 1.140 9 D CA -0.264 53.715 54.000 -0.034 0.000 0.855 9 D CB 1.210 41.999 40.800 -0.020 0.000 1.267 9 D HN 0.867 nan 8.370 nan 0.000 0.532 10 R N 1.537 122.017 120.500 -0.033 0.000 2.905 10 R HA 0.833 5.173 4.340 -0.000 0.000 0.260 10 R C 0.287 176.594 176.300 0.012 0.000 1.086 10 R CA -1.383 54.712 56.100 -0.008 0.000 0.978 10 R CB 0.516 30.804 30.300 -0.020 0.000 1.215 10 R HN 0.304 nan 8.270 nan 0.000 0.480 11 G N -0.363 108.459 108.800 0.036 0.000 2.594 11 G HA2 0.267 4.227 3.960 -0.000 0.000 0.243 11 G HA3 0.267 4.227 3.960 -0.000 0.000 0.243 11 G C 0.943 175.881 174.900 0.064 0.000 1.229 11 G CA -0.348 44.779 45.100 0.045 0.000 0.843 11 G HN 0.567 nan 8.290 nan 0.000 0.578 12 V N -1.249 118.715 119.914 0.083 0.000 3.141 12 V HA 0.022 4.142 4.120 -0.000 0.000 0.265 12 V C 1.206 177.433 176.094 0.222 0.000 1.126 12 V CA 1.261 63.641 62.300 0.134 0.000 1.141 12 V CB -0.332 31.591 31.823 0.167 0.000 0.743 12 V HN 0.565 nan 8.190 nan 0.000 0.492 13 N N 0.836 119.603 118.700 0.113 0.000 2.380 13 N HA 0.187 4.926 4.740 -0.000 0.000 0.255 13 N C -0.027 175.429 175.510 -0.089 0.000 1.158 13 N CA 0.117 53.157 53.050 -0.016 0.000 0.878 13 N CB 0.675 39.102 38.487 -0.100 0.000 1.138 13 N HN 0.482 nan 8.380 nan 0.000 0.509 14 T N 0.482 115.044 114.554 0.012 0.000 2.889 14 T HA 0.344 4.694 4.350 -0.000 0.000 0.291 14 T C 0.159 174.837 174.700 -0.037 0.000 0.995 14 T CA -0.032 62.118 62.100 0.085 0.000 1.092 14 T CB 0.835 69.849 68.868 0.243 0.000 0.954 14 T HN -0.044 nan 8.240 nan 0.000 0.506 15 F N 1.631 121.581 119.950 -0.001 0.000 2.377 15 F HA 0.444 4.971 4.527 -0.000 0.000 0.328 15 F C 1.289 176.890 175.800 -0.331 0.000 1.094 15 F CA -0.608 57.281 58.000 -0.184 0.000 1.093 15 F CB 1.214 40.149 39.000 -0.109 0.000 1.214 15 F HN 0.571 nan 8.300 nan 0.000 0.518 16 S N 1.498 116.930 115.700 -0.447 0.000 2.693 16 S HA 0.395 4.865 4.470 -0.000 0.000 0.276 16 S C -2.131 172.415 174.600 -0.090 0.000 1.192 16 S CA -1.230 56.649 58.200 -0.535 0.000 0.994 16 S CB 1.519 64.235 63.200 -0.806 0.000 1.012 16 S HN 0.355 nan 8.310 nan 0.000 0.550 17 P HA -0.052 nan 4.420 nan 0.000 0.221 17 P C 0.547 177.837 177.300 -0.018 0.000 1.145 17 P CA 1.063 64.174 63.100 0.018 0.000 0.795 17 P CB -0.084 31.646 31.700 0.050 0.000 0.775 18 E N -1.402 118.778 120.200 -0.032 0.000 2.482 18 E HA 0.163 4.513 4.350 -0.000 0.000 0.196 18 E C 1.016 177.595 176.600 -0.036 0.000 1.047 18 E CA 0.433 56.815 56.400 -0.030 0.000 0.869 18 E CB -0.432 29.254 29.700 -0.024 0.000 0.836 18 E HN 0.115 nan 8.360 nan 0.000 0.520 19 G N 1.770 110.548 108.800 -0.036 0.000 2.291 19 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.271 19 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.271 19 G C -0.338 174.643 174.900 0.135 0.000 1.099 19 G CA -0.094 44.995 45.100 -0.018 0.000 0.919 19 G HN 0.128 nan 8.290 nan 0.000 0.496 20 R N -1.052 119.529 120.500 0.135 0.000 2.626 20 R HA 0.479 4.819 4.340 -0.000 0.000 0.274 20 R C 0.050 176.244 176.300 -0.177 0.000 1.031 20 R CA -1.057 55.061 56.100 0.029 0.000 0.898 20 R CB 1.465 31.731 30.300 -0.056 0.000 1.222 20 R HN 0.167 nan 8.270 nan 0.000 0.455 21 L N 4.042 125.120 121.223 -0.242 0.000 2.369 21 L HA 0.157 4.497 4.340 -0.000 0.000 0.279 21 L C 1.136 177.823 176.870 -0.305 0.000 1.108 21 L CA 0.018 54.635 54.840 -0.371 0.000 0.852 21 L CB 0.184 42.075 42.059 -0.281 0.000 1.169 21 L HN 0.688 nan 8.230 nan 0.000 0.452 22 F N 0.834 120.609 119.950 -0.291 0.000 2.045 22 F HA -0.339 4.188 4.527 -0.000 0.000 0.297 22 F C 2.466 177.795 175.800 -0.786 0.000 1.114 22 F CA 1.403 59.036 58.000 -0.612 0.000 1.207 22 F CB -0.155 38.484 39.000 -0.601 0.000 0.964 22 F HN 0.620 nan 8.300 nan 0.000 0.486 23 Q N 0.284 119.926 119.800 -0.263 0.000 2.045 23 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 23 Q C 2.573 178.478 176.000 -0.159 0.000 0.991 23 Q CA 1.726 57.387 55.803 -0.237 0.000 0.851 23 Q CB -1.165 27.393 28.738 -0.301 0.000 0.911 23 Q HN 0.332 nan 8.270 nan 0.000 0.418 24 V N 1.830 121.687 119.914 -0.096 0.000 2.469 24 V HA -0.224 3.896 4.120 -0.000 0.000 0.251 24 V C 2.265 178.367 176.094 0.012 0.000 1.064 24 V CA 1.748 64.040 62.300 -0.014 0.000 1.066 24 V CB -0.448 31.407 31.823 0.053 0.000 0.667 24 V HN 0.307 nan 8.190 nan 0.000 0.461 25 E N -0.694 119.494 120.200 -0.020 0.000 2.072 25 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 25 E C 2.112 178.844 176.600 0.220 0.000 0.982 25 E CA 1.241 57.684 56.400 0.072 0.000 0.803 25 E CB -0.313 29.418 29.700 0.052 0.000 0.755 25 E HN 0.762 nan 8.360 nan 0.000 0.453 26 Y N 1.228 121.560 120.300 0.053 0.000 2.574 26 Y HA -0.160 4.390 4.550 -0.000 0.000 0.294 26 Y C 1.864 177.766 175.900 0.004 0.000 1.142 26 Y CA 0.652 58.771 58.100 0.032 0.000 1.314 26 Y CB 0.092 38.566 38.460 0.023 0.000 0.991 26 Y HN 0.162 nan 8.280 nan 0.000 0.555 27 D N -0.774 119.713 120.400 0.145 0.000 2.338 27 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 27 D C 1.715 178.063 176.300 0.080 0.000 0.997 27 D CA 0.401 54.448 54.000 0.077 0.000 0.880 27 D CB -0.482 40.334 40.800 0.026 0.000 0.980 27 D HN 0.083 nan 8.370 nan 0.000 0.509 28 I N 1.249 121.875 120.570 0.093 0.000 2.264 28 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 28 I C 2.036 178.201 176.117 0.081 0.000 1.111 28 I CA 1.182 62.535 61.300 0.089 0.000 1.382 28 I CB -0.709 37.347 38.000 0.093 0.000 1.060 28 I HN 0.113 nan 8.210 nan 0.000 0.418 29 E N 0.906 121.160 120.200 0.090 0.000 2.077 29 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 29 E C 2.326 178.952 176.600 0.044 0.000 0.989 29 E CA 1.399 57.838 56.400 0.065 0.000 0.800 29 E CB -0.166 29.572 29.700 0.063 0.000 0.746 29 E HN 0.468 nan 8.360 nan 0.000 0.452 30 A N 1.170 124.018 122.820 0.046 0.000 1.972 30 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 30 A C 2.283 179.886 177.584 0.031 0.000 1.169 30 A CA 0.965 53.020 52.037 0.030 0.000 0.635 30 A CB -0.642 18.375 19.000 0.030 0.000 0.810 30 A HN 0.189 nan 8.150 nan 0.000 0.446 31 I N -0.536 120.060 120.570 0.043 0.000 2.361 31 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 31 I C 2.066 178.204 176.117 0.035 0.000 1.133 31 I CA 1.431 62.756 61.300 0.042 0.000 1.413 31 I CB -0.286 37.748 38.000 0.058 0.000 1.073 31 I HN 0.280 nan 8.210 nan 0.000 0.424 32 K N 0.788 121.208 120.400 0.034 0.000 2.442 32 K HA -0.056 4.264 4.320 -0.000 0.000 0.198 32 K C 1.498 178.108 176.600 0.016 0.000 1.044 32 K CA 0.890 57.192 56.287 0.025 0.000 0.948 32 K CB -0.038 32.477 32.500 0.024 0.000 0.762 32 K HN 0.399 nan 8.250 nan 0.000 0.472 33 L N -0.315 120.917 121.223 0.015 0.000 2.640 33 L HA 0.166 4.506 4.340 -0.000 0.000 0.230 33 L C 1.147 178.022 176.870 0.008 0.000 1.123 33 L CA -0.574 54.271 54.840 0.008 0.000 0.900 33 L CB 0.237 42.299 42.059 0.004 0.000 1.146 33 L HN 0.050 nan 8.230 nan 0.000 0.484 34 G N -0.376 108.431 108.800 0.012 0.000 2.547 34 G HA2 0.389 4.349 3.960 -0.000 0.000 0.291 34 G HA3 0.389 4.349 3.960 -0.000 0.000 0.291 34 G C -0.144 174.760 174.900 0.007 0.000 1.211 34 G CA -0.264 44.842 45.100 0.009 0.000 0.950 34 G HN 0.042 nan 8.290 nan 0.000 0.504 35 S N -1.424 114.278 115.700 0.004 0.000 2.600 35 S HA 0.422 4.892 4.470 -0.000 0.000 0.265 35 S C 0.714 175.315 174.600 0.002 0.000 1.325 35 S CA -0.201 58.000 58.200 0.001 0.000 1.002 35 S CB 1.325 64.525 63.200 -0.001 0.000 0.921 35 S HN 0.833 nan 8.310 nan 0.000 0.554 36 T N -0.133 114.421 114.554 0.001 0.000 2.875 36 T HA 0.653 5.003 4.350 -0.000 0.000 0.284 36 T C -0.534 174.165 174.700 -0.003 0.000 0.995 36 T CA -0.574 61.527 62.100 0.001 0.000 1.060 36 T CB 0.589 69.457 68.868 -0.000 0.000 0.967 36 T HN 0.746 nan 8.240 nan 0.000 0.476 37 A N 4.533 127.353 122.820 -0.000 0.000 2.475 37 A HA 0.826 5.146 4.320 -0.000 0.000 0.301 37 A C -0.984 176.598 177.584 -0.002 0.000 1.059 37 A CA -0.891 51.143 52.037 -0.005 0.000 0.710 37 A CB 1.232 20.227 19.000 -0.008 0.000 1.288 37 A HN 0.885 nan 8.150 nan 0.000 0.408 38 I N 0.829 121.393 120.570 -0.009 0.000 2.608 38 I HA 0.660 4.830 4.170 -0.000 0.000 0.295 38 I C 0.372 176.485 176.117 -0.007 0.000 1.049 38 I CA -0.731 60.564 61.300 -0.009 0.000 1.063 38 I CB 2.677 40.667 38.000 -0.016 0.000 1.248 38 I HN 0.769 nan 8.210 nan 0.000 0.424 39 G N 6.132 114.931 108.800 -0.002 0.000 2.643 39 G HA2 0.806 4.766 3.960 -0.000 0.000 0.305 39 G HA3 0.806 4.766 3.960 -0.000 0.000 0.305 39 G C -1.168 173.733 174.900 0.001 0.000 1.387 39 G CA -0.361 44.743 45.100 0.008 0.000 0.982 39 G HN 0.448 nan 8.290 nan 0.000 0.501 40 I N 0.713 121.297 120.570 0.024 0.000 2.608 40 I HA 0.405 4.575 4.170 -0.000 0.000 0.295 40 I C -0.402 175.767 176.117 0.087 0.000 1.049 40 I CA -0.848 60.484 61.300 0.052 0.000 1.063 40 I CB 2.775 40.838 38.000 0.105 0.000 1.248 40 I HN 0.425 nan 8.210 nan 0.000 0.424 41 Q N 4.784 124.654 119.800 0.115 0.000 2.348 41 Q HA 0.504 4.844 4.340 -0.000 0.000 0.265 41 Q C -1.508 174.622 176.000 0.216 0.000 0.998 41 Q CA -0.342 55.539 55.803 0.129 0.000 0.831 41 Q CB 1.626 30.398 28.738 0.057 0.000 1.251 41 Q HN 0.726 nan 8.270 nan 0.000 0.456 42 T N 1.625 116.267 114.554 0.147 0.000 2.908 42 T HA 0.151 4.501 4.350 -0.000 0.000 0.290 42 T C 1.126 175.878 174.700 0.086 0.000 1.034 42 T CA -0.225 61.942 62.100 0.112 0.000 1.010 42 T CB 1.633 70.543 68.868 0.071 0.000 1.068 42 T HN 0.711 nan 8.240 nan 0.000 0.481 43 S N 0.733 116.473 115.700 0.066 0.000 2.493 43 S HA -0.119 4.351 4.470 -0.000 0.000 0.243 43 S C 0.947 175.579 174.600 0.052 0.000 0.991 43 S CA 0.990 59.224 58.200 0.057 0.000 0.957 43 S CB -0.413 62.811 63.200 0.040 0.000 0.756 43 S HN 0.783 nan 8.310 nan 0.000 0.521 44 E N 0.594 120.824 120.200 0.050 0.000 2.498 44 E HA 0.470 4.820 4.350 -0.000 0.000 0.203 44 E C 0.779 177.415 176.600 0.061 0.000 1.013 44 E CA 0.032 56.461 56.400 0.048 0.000 0.927 44 E CB 0.816 30.538 29.700 0.037 0.000 1.012 44 E HN 0.635 nan 8.360 nan 0.000 0.482 45 G N 0.008 108.852 108.800 0.073 0.000 2.369 45 G HA2 0.141 4.101 3.960 -0.000 0.000 0.293 45 G HA3 0.141 4.101 3.960 -0.000 0.000 0.293 45 G C -1.584 173.371 174.900 0.091 0.000 1.301 45 G CA -0.907 44.245 45.100 0.085 0.000 0.913 45 G HN -0.020 nan 8.290 nan 0.000 0.540 46 V N -0.519 119.454 119.914 0.098 0.000 2.876 46 V HA 0.740 4.859 4.120 -0.000 0.000 0.312 46 V C 0.424 176.563 176.094 0.076 0.000 1.085 46 V CA -0.146 62.210 62.300 0.094 0.000 0.945 46 V CB 1.413 33.303 31.823 0.112 0.000 1.017 46 V HN 1.837 nan 8.190 nan 0.000 0.428 47 C N 3.787 123.115 119.300 0.047 0.000 2.802 47 C HA 0.921 5.381 4.460 -0.000 0.000 0.307 47 C C -0.995 173.994 174.990 -0.001 0.000 1.222 47 C CA -0.872 58.145 59.018 -0.001 0.000 1.580 47 C CB 0.817 28.520 27.740 -0.062 0.000 2.119 47 C HN 0.826 nan 8.230 nan 0.000 0.479 48 L N 2.473 123.684 121.223 -0.021 0.000 2.410 48 L HA 0.830 5.170 4.340 -0.000 0.000 0.270 48 L C 0.041 176.881 176.870 -0.049 0.000 0.983 48 L CA -0.530 54.304 54.840 -0.010 0.000 0.822 48 L CB 1.683 43.763 42.059 0.035 0.000 1.285 48 L HN 1.074 nan 8.230 nan 0.000 0.409 49 A N 2.715 125.508 122.820 -0.045 0.000 2.422 49 A HA 0.874 5.194 4.320 -0.000 0.000 0.302 49 A C -1.485 176.080 177.584 -0.032 0.000 1.041 49 A CA -0.651 51.353 52.037 -0.055 0.000 0.708 49 A CB 2.409 21.365 19.000 -0.073 0.000 1.257 49 A HN 0.494 nan 8.150 nan 0.000 0.414 50 V N 1.998 121.896 119.914 -0.026 0.000 3.012 50 V HA 0.630 4.750 4.120 -0.000 0.000 0.307 50 V C -1.037 175.049 176.094 -0.013 0.000 1.166 50 V CA -0.655 61.635 62.300 -0.017 0.000 0.974 50 V CB 2.213 34.028 31.823 -0.013 0.000 1.040 50 V HN 1.127 nan 8.190 nan 0.000 0.428 51 E N 4.886 125.080 120.200 -0.009 0.000 2.194 51 E HA 0.373 4.723 4.350 -0.000 0.000 0.284 51 E C 0.242 176.840 176.600 -0.004 0.000 1.035 51 E CA -0.555 55.841 56.400 -0.006 0.000 0.836 51 E CB 1.420 31.117 29.700 -0.005 0.000 1.070 51 E HN 0.602 nan 8.360 nan 0.000 0.401 52 K N 2.468 122.867 120.400 -0.002 0.000 2.097 52 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 52 K C 0.487 177.087 176.600 -0.000 0.000 1.049 52 K CA 0.965 57.252 56.287 -0.000 0.000 0.933 52 K CB -0.276 32.225 32.500 0.002 0.000 0.717 52 K HN 0.692 nan 8.250 nan 0.000 0.442 53 R N 1.200 121.700 120.500 -0.000 0.000 3.125 53 R HA -0.146 4.194 4.340 -0.000 0.000 0.258 53 R C -0.952 175.348 176.300 0.001 0.000 0.968 53 R CA -0.152 55.948 56.100 -0.000 0.000 0.656 53 R CB -2.028 28.272 30.300 -0.000 0.000 1.251 53 R HN 0.190 nan 8.270 nan 0.000 0.428 54 I N 1.532 122.103 120.570 0.001 0.000 2.710 54 I HA -0.047 4.122 4.170 -0.000 0.000 0.286 54 I C 1.888 178.006 176.117 0.001 0.000 1.181 54 I CA 1.265 62.566 61.300 0.002 0.000 1.430 54 I CB 1.039 39.040 38.000 0.002 0.000 1.367 54 I HN 0.523 nan 8.210 nan 0.000 0.577 55 T N 0.291 114.846 114.554 0.001 0.000 3.085 55 T HA 0.225 4.575 4.350 -0.000 0.000 0.264 55 T C 0.234 174.934 174.700 0.000 0.000 1.019 55 T CA -0.339 61.761 62.100 0.000 0.000 0.910 55 T CB 0.193 69.061 68.868 -0.000 0.000 1.059 55 T HN 0.562 nan 8.240 nan 0.000 0.542 56 S N 0.383 116.084 115.700 0.001 0.000 2.580 56 S HA 0.447 4.917 4.470 -0.000 0.000 0.281 56 S C -2.757 171.844 174.600 0.002 0.000 1.129 56 S CA -0.803 57.398 58.200 0.001 0.000 0.862 56 S CB 1.450 64.650 63.200 0.001 0.000 1.090 56 S HN -0.094 nan 8.310 nan 0.000 0.451 57 P HA 0.162 nan 4.420 nan 0.000 0.219 57 P C 1.109 178.410 177.300 0.002 0.000 1.150 57 P CA 0.637 63.738 63.100 0.002 0.000 0.814 57 P CB 0.074 31.775 31.700 0.002 0.000 0.787 58 L N -1.900 119.324 121.223 0.002 0.000 2.610 58 L HA 0.087 4.427 4.340 -0.000 0.000 0.232 58 L C 1.273 178.144 176.870 0.002 0.000 1.149 58 L CA 0.136 54.977 54.840 0.002 0.000 0.872 58 L CB -0.439 41.621 42.059 0.001 0.000 0.992 58 L HN 0.141 nan 8.230 nan 0.000 0.447 59 M N 0.743 120.344 119.600 0.002 0.000 2.129 59 M HA 0.224 4.704 4.480 -0.000 0.000 0.348 59 M C -0.326 175.976 176.300 0.003 0.000 1.116 59 M CA -0.590 54.711 55.300 0.002 0.000 1.022 59 M CB 1.090 33.692 32.600 0.002 0.000 1.599 59 M HN -0.106 nan 8.290 nan 0.000 0.449 60 E N 7.135 127.337 120.200 0.003 0.000 2.383 60 E HA 0.035 4.385 4.350 -0.000 0.000 0.257 60 E C -1.723 174.880 176.600 0.005 0.000 1.079 60 E CA -1.312 55.091 56.400 0.004 0.000 0.934 60 E CB 0.430 30.132 29.700 0.004 0.000 0.978 60 E HN 0.504 nan 8.360 nan 0.000 0.462 61 P HA -0.182 nan 4.420 nan 0.000 0.219 61 P C 1.063 178.368 177.300 0.007 0.000 1.146 61 P CA 1.123 64.226 63.100 0.006 0.000 0.808 61 P CB 0.359 32.063 31.700 0.007 0.000 0.779 62 S N 0.293 115.998 115.700 0.008 0.000 2.414 62 S HA -0.060 4.410 4.470 -0.000 0.000 0.227 62 S C 1.808 176.412 174.600 0.007 0.000 1.022 62 S CA 0.888 59.093 58.200 0.008 0.000 0.958 62 S CB -1.435 61.769 63.200 0.008 0.000 0.797 62 S HN 0.284 nan 8.310 nan 0.000 0.493 63 S N 1.270 116.973 115.700 0.006 0.000 2.967 63 S HA 0.397 4.867 4.470 -0.000 0.000 0.254 63 S C 0.062 174.665 174.600 0.004 0.000 1.089 63 S CA -0.610 57.593 58.200 0.005 0.000 1.183 63 S CB -1.142 62.060 63.200 0.004 0.000 0.848 63 S HN 0.540 nan 8.310 nan 0.000 0.477 64 I N 2.089 122.662 120.570 0.005 0.000 2.595 64 I HA 0.226 4.396 4.170 -0.000 0.000 0.276 64 I C -0.698 175.422 176.117 0.005 0.000 1.109 64 I CA -0.365 60.937 61.300 0.004 0.000 1.084 64 I CB 1.396 39.398 38.000 0.003 0.000 1.206 64 I HN 0.441 nan 8.210 nan 0.000 0.486 65 E N 5.689 125.891 120.200 0.003 0.000 2.102 65 E HA 0.395 4.745 4.350 -0.000 0.000 0.263 65 E C -0.501 176.097 176.600 -0.003 0.000 0.894 65 E CA -0.797 55.607 56.400 0.006 0.000 0.746 65 E CB 1.656 31.363 29.700 0.011 0.000 1.129 65 E HN 0.418 nan 8.360 nan 0.000 0.416 66 K N 2.743 123.141 120.400 -0.003 0.000 2.374 66 K HA 0.304 4.624 4.320 -0.000 0.000 0.196 66 K C 0.081 176.669 176.600 -0.020 0.000 1.023 66 K CA 0.142 56.419 56.287 -0.016 0.000 1.103 66 K CB 0.456 32.948 32.500 -0.014 0.000 0.848 66 K HN 0.550 nan 8.250 nan 0.000 0.528 67 I N 1.877 122.451 120.570 0.007 0.000 2.466 67 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 67 I C -0.637 175.520 176.117 0.065 0.000 1.026 67 I CA -1.161 60.161 61.300 0.037 0.000 1.078 67 I CB 1.925 39.977 38.000 0.086 0.000 1.249 67 I HN -0.262 nan 8.210 nan 0.000 0.429 68 V N 1.882 121.796 119.914 -0.001 0.000 3.130 68 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 68 V C -0.605 175.283 176.094 -0.342 0.000 1.158 68 V CA -0.873 61.383 62.300 -0.074 0.000 1.029 68 V CB 1.990 33.754 31.823 -0.099 0.000 1.057 68 V HN 0.817 nan 8.190 nan 0.000 0.436 69 E N 0.979 120.875 120.200 -0.505 0.000 2.227 69 E HA 0.379 4.729 4.350 -0.000 0.000 0.282 69 E C -0.183 176.171 176.600 -0.411 0.000 1.015 69 E CA -0.748 55.131 56.400 -0.868 0.000 0.823 69 E CB 1.432 30.679 29.700 -0.755 0.000 1.081 69 E HN 0.656 nan 8.360 nan 0.000 0.396 70 I N 2.547 122.901 120.570 -0.359 0.000 2.810 70 I HA 0.177 4.347 4.170 -0.000 0.000 0.262 70 I C 0.497 176.517 176.117 -0.161 0.000 1.131 70 I CA 0.703 61.896 61.300 -0.179 0.000 1.453 70 I CB -0.543 37.402 38.000 -0.092 0.000 1.161 70 I HN 0.606 nan 8.210 nan 0.000 0.444 71 D N -1.763 118.516 120.400 -0.202 0.000 2.648 71 D HA 0.488 5.128 4.640 -0.000 0.000 0.244 71 D C 0.639 176.910 176.300 -0.047 0.000 1.244 71 D CA 0.133 54.079 54.000 -0.090 0.000 0.772 71 D CB 1.304 42.105 40.800 0.001 0.000 1.379 71 D HN -0.012 nan 8.370 nan 0.000 0.428 72 A N 1.041 123.903 122.820 0.070 0.000 1.985 72 A HA -0.251 4.069 4.320 -0.000 0.000 0.223 72 A C 1.564 179.283 177.584 0.225 0.000 1.189 72 A CA 2.396 54.519 52.037 0.144 0.000 0.658 72 A CB -0.983 18.091 19.000 0.123 0.000 0.820 72 A HN 0.676 nan 8.150 nan 0.000 0.464 73 H N -2.307 116.796 119.070 0.055 0.000 2.549 73 H HA 0.570 5.126 4.556 -0.000 0.000 0.279 73 H C -0.174 175.208 175.328 0.090 0.000 1.018 73 H CA -0.455 55.644 56.048 0.085 0.000 1.175 73 H CB -0.471 29.328 29.762 0.062 0.000 1.485 73 H HN 0.426 nan 8.280 nan 0.000 0.543 74 I N 0.733 121.166 120.570 -0.229 0.000 2.610 74 I HA 0.463 4.633 4.170 -0.000 0.000 0.289 74 I C -0.103 175.885 176.117 -0.214 0.000 1.163 74 I CA -1.001 60.172 61.300 -0.211 0.000 1.044 74 I CB 2.530 40.316 38.000 -0.356 0.000 1.251 74 I HN 0.192 nan 8.210 nan 0.000 0.424 75 G N 3.275 112.039 108.800 -0.059 0.000 2.511 75 G HA2 0.673 4.633 3.960 -0.000 0.000 0.318 75 G HA3 0.673 4.633 3.960 -0.000 0.000 0.318 75 G C -1.695 173.170 174.900 -0.059 0.000 1.210 75 G CA -0.616 44.390 45.100 -0.158 0.000 0.969 75 G HN 0.702 nan 8.290 nan 0.000 0.484 76 C N 0.412 119.627 119.300 -0.142 0.000 2.701 76 C HA 0.846 5.306 4.460 -0.000 0.000 0.336 76 C C -0.039 174.827 174.990 -0.207 0.000 1.123 76 C CA -0.033 58.811 59.018 -0.290 0.000 1.326 76 C CB 0.339 27.741 27.740 -0.564 0.000 1.833 76 C HN 1.231 nan 8.230 nan 0.000 0.473 77 A N 7.590 130.291 122.820 -0.197 0.000 2.337 77 A HA 0.934 5.254 4.320 -0.000 0.000 0.329 77 A C -0.376 177.117 177.584 -0.153 0.000 1.146 77 A CA -0.516 51.450 52.037 -0.119 0.000 0.800 77 A CB 1.173 20.140 19.000 -0.054 0.000 1.220 77 A HN 1.322 nan 8.150 nan 0.000 0.472 78 M N 0.321 119.857 119.600 -0.108 0.000 2.727 78 M HA 0.878 5.358 4.480 -0.000 0.000 0.300 78 M C -0.709 175.562 176.300 -0.049 0.000 1.246 78 M CA -0.592 54.649 55.300 -0.098 0.000 0.835 78 M CB 1.778 34.315 32.600 -0.105 0.000 1.755 78 M HN 0.807 nan 8.290 nan 0.000 0.473 79 S N -0.593 115.087 115.700 -0.034 0.000 2.542 79 S HA 0.807 5.277 4.470 -0.000 0.000 0.276 79 S C -0.546 174.055 174.600 0.002 0.000 1.148 79 S CA 0.654 58.849 58.200 -0.010 0.000 0.886 79 S CB 1.436 64.638 63.200 0.003 0.000 1.109 79 S HN 1.928 nan 8.310 nan 0.000 0.458 80 G N 2.531 111.336 108.800 0.008 0.000 2.337 80 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.197 80 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.197 80 G C -1.210 173.700 174.900 0.017 0.000 1.238 80 G CA -0.531 44.580 45.100 0.017 0.000 1.119 80 G HN 1.180 nan 8.290 nan 0.000 0.514 81 L N 2.239 123.478 121.223 0.026 0.000 2.574 81 L HA 0.116 4.456 4.340 -0.000 0.000 0.281 81 L C 2.037 178.925 176.870 0.030 0.000 1.212 81 L CA -0.656 54.200 54.840 0.027 0.000 1.082 81 L CB -0.294 41.785 42.059 0.034 0.000 1.362 81 L HN 0.412 nan 8.230 nan 0.000 0.451 82 I N 1.958 122.538 120.570 0.016 0.000 2.315 82 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 82 I C 2.651 178.778 176.117 0.017 0.000 1.125 82 I CA 1.561 62.866 61.300 0.008 0.000 1.392 82 I CB -1.095 36.905 38.000 -0.000 0.000 1.065 82 I HN 0.686 nan 8.210 nan 0.000 0.424 83 A N 0.771 123.606 122.820 0.025 0.000 1.917 83 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 83 A C 2.008 179.629 177.584 0.062 0.000 1.182 83 A CA 2.209 54.266 52.037 0.033 0.000 0.633 83 A CB -0.678 18.340 19.000 0.029 0.000 0.819 83 A HN 0.346 nan 8.150 nan 0.000 0.448 84 D N -0.124 120.333 120.400 0.094 0.000 2.117 84 D HA -0.020 4.620 4.640 -0.000 0.000 0.197 84 D C 2.181 178.558 176.300 0.130 0.000 0.987 84 D CA 1.517 55.638 54.000 0.202 0.000 0.829 84 D CB -0.412 40.551 40.800 0.271 0.000 0.961 84 D HN 0.429 nan 8.370 nan 0.000 0.460 85 A N 0.718 123.560 122.820 0.036 0.000 2.076 85 A HA -0.158 4.162 4.320 -0.000 0.000 0.220 85 A C 2.249 179.796 177.584 -0.061 0.000 1.160 85 A CA 2.461 54.467 52.037 -0.051 0.000 0.653 85 A CB -0.856 18.111 19.000 -0.055 0.000 0.801 85 A HN 0.295 nan 8.150 nan 0.000 0.455 86 K N -0.741 119.649 120.400 -0.017 0.000 2.020 86 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 86 K C 2.077 178.659 176.600 -0.029 0.000 1.050 86 K CA 2.584 58.860 56.287 -0.017 0.000 0.929 86 K CB -2.014 30.491 32.500 0.008 0.000 0.714 86 K HN 0.581 nan 8.250 nan 0.000 0.443 87 T N 1.473 116.020 114.554 -0.012 0.000 2.652 87 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 87 T C 2.137 176.765 174.700 -0.121 0.000 1.039 87 T CA 1.522 63.609 62.100 -0.022 0.000 1.153 87 T CB -0.362 68.559 68.868 0.088 0.000 0.863 87 T HN 0.366 nan 8.240 nan 0.000 0.428 88 L N 0.438 121.507 121.223 -0.257 0.000 2.083 88 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 88 L C 2.600 179.399 176.870 -0.119 0.000 1.083 88 L CA 0.836 55.509 54.840 -0.280 0.000 0.752 88 L CB -0.728 41.096 42.059 -0.391 0.000 0.899 88 L HN 0.214 nan 8.230 nan 0.000 0.433 89 I N 0.190 120.703 120.570 -0.095 0.000 2.208 89 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 89 I C 2.178 178.270 176.117 -0.041 0.000 1.097 89 I CA 1.741 63.008 61.300 -0.056 0.000 1.363 89 I CB -0.958 36.998 38.000 -0.074 0.000 1.051 89 I HN 0.317 nan 8.210 nan 0.000 0.413 90 D N 0.748 121.121 120.400 -0.044 0.000 2.097 90 D HA -0.193 4.446 4.640 -0.000 0.000 0.197 90 D C 2.260 178.543 176.300 -0.028 0.000 0.984 90 D CA 1.018 55.000 54.000 -0.031 0.000 0.826 90 D CB 0.047 40.835 40.800 -0.021 0.000 0.973 90 D HN -0.063 nan 8.370 nan 0.000 0.460 91 K N 0.334 120.711 120.400 -0.039 0.000 2.113 91 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 91 K C 1.841 178.417 176.600 -0.041 0.000 1.047 91 K CA 1.193 57.457 56.287 -0.039 0.000 0.928 91 K CB -0.335 32.130 32.500 -0.059 0.000 0.716 91 K HN 0.182 nan 8.250 nan 0.000 0.446 92 A N 1.058 123.854 122.820 -0.040 0.000 1.873 92 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 92 A C 2.237 179.802 177.584 -0.033 0.000 1.186 92 A CA 1.339 53.349 52.037 -0.044 0.000 0.616 92 A CB -0.398 18.622 19.000 0.033 0.000 0.823 92 A HN 0.324 nan 8.150 nan 0.000 0.442 93 R N -0.713 119.774 120.500 -0.022 0.000 2.081 93 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 93 R C 2.019 178.323 176.300 0.006 0.000 1.131 93 R CA 1.458 57.546 56.100 -0.019 0.000 0.960 93 R CB -0.575 29.707 30.300 -0.029 0.000 0.856 93 R HN 0.366 nan 8.270 nan 0.000 0.436 94 V N 1.239 121.156 119.914 0.005 0.000 2.343 94 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 94 V C 2.260 178.381 176.094 0.045 0.000 1.051 94 V CA 1.664 63.977 62.300 0.022 0.000 1.036 94 V CB -0.378 31.449 31.823 0.007 0.000 0.654 94 V HN 0.276 nan 8.190 nan 0.000 0.451 95 E N 0.534 120.749 120.200 0.025 0.000 2.077 95 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 95 E C 2.508 179.169 176.600 0.103 0.000 0.989 95 E CA 1.992 58.418 56.400 0.044 0.000 0.800 95 E CB -0.659 29.030 29.700 -0.017 0.000 0.746 95 E HN 0.821 nan 8.360 nan 0.000 0.452 96 T N -0.523 114.076 114.554 0.074 0.000 2.833 96 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 96 T C 1.687 176.540 174.700 0.256 0.000 1.054 96 T CA 0.951 63.128 62.100 0.129 0.000 1.135 96 T CB 0.007 68.919 68.868 0.072 0.000 0.869 96 T HN -0.049 nan 8.240 nan 0.000 0.466 97 Q N 1.076 121.010 119.800 0.223 0.000 2.187 97 Q HA 0.112 4.452 4.340 -0.000 0.000 0.199 97 Q C 2.250 178.493 176.000 0.405 0.000 0.957 97 Q CA 0.811 56.813 55.803 0.331 0.000 0.857 97 Q CB -0.507 28.361 28.738 0.217 0.000 0.929 97 Q HN 0.569 nan 8.270 nan 0.000 0.453 98 N N 0.399 119.258 118.700 0.265 0.000 2.166 98 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 98 N C 1.663 177.335 175.510 0.271 0.000 1.019 98 N CA 0.918 54.096 53.050 0.212 0.000 0.856 98 N CB -0.361 38.196 38.487 0.118 0.000 0.993 98 N HN 0.400 nan 8.380 nan 0.000 0.426 99 H N -0.957 118.265 119.070 0.254 0.000 2.326 99 H HA -0.137 4.419 4.556 -0.000 0.000 0.301 99 H C 1.894 177.422 175.328 0.333 0.000 1.081 99 H CA 1.478 57.729 56.048 0.339 0.000 1.334 99 H CB -0.254 29.666 29.762 0.265 0.000 1.385 99 H HN 0.337 nan 8.280 nan 0.000 0.504 100 W N 0.863 122.355 121.300 0.321 0.000 2.381 100 W HA -0.207 4.453 4.660 -0.000 0.000 0.301 100 W C 2.222 178.808 176.519 0.112 0.000 1.205 100 W CA 1.629 59.101 57.345 0.211 0.000 1.285 100 W CB -1.022 28.538 29.460 0.168 0.000 1.133 100 W HN 0.112 nan 8.180 nan 0.000 0.521 101 F N 1.342 121.188 119.950 -0.173 0.000 2.046 101 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 101 F C 2.420 177.912 175.800 -0.513 0.000 1.123 101 F CA 3.035 60.747 58.000 -0.480 0.000 1.199 101 F CB -0.884 38.043 39.000 -0.121 0.000 0.972 101 F HN -0.247 nan 8.300 nan 0.000 0.474 102 T N -0.797 113.630 114.554 -0.211 0.000 2.701 102 T HA -0.212 4.138 4.350 -0.000 0.000 0.263 102 T C 1.373 175.634 174.700 -0.732 0.000 1.040 102 T CA 2.028 63.820 62.100 -0.514 0.000 1.147 102 T CB -0.589 67.841 68.868 -0.731 0.000 0.865 102 T HN 0.379 nan 8.240 nan 0.000 0.426 103 Y N 0.493 120.587 120.300 -0.343 0.000 2.449 103 Y HA 0.351 4.901 4.550 -0.000 0.000 0.254 103 Y C 0.960 176.699 175.900 -0.270 0.000 1.140 103 Y CA -0.728 57.189 58.100 -0.305 0.000 1.272 103 Y CB -0.218 38.027 38.460 -0.357 0.000 1.114 103 Y HN 0.124 nan 8.280 nan 0.000 0.525 104 N N 2.317 120.839 118.700 -0.297 0.000 2.641 104 N HA -0.241 4.499 4.740 -0.000 0.000 0.267 104 N C -0.943 174.572 175.510 0.008 0.000 1.087 104 N CA 1.343 54.187 53.050 -0.343 0.000 0.731 104 N CB -0.874 37.417 38.487 -0.328 0.000 0.886 104 N HN 0.749 nan 8.380 nan 0.000 0.547 105 E N -2.206 118.109 120.200 0.193 0.000 2.393 105 E HA 0.307 4.657 4.350 -0.000 0.000 0.282 105 E C -0.737 176.056 176.600 0.322 0.000 1.096 105 E CA -0.671 55.868 56.400 0.232 0.000 0.866 105 E CB 0.055 29.858 29.700 0.172 0.000 1.232 105 E HN 0.224 nan 8.360 nan 0.000 0.431 106 T N -0.264 114.376 114.554 0.143 0.000 2.899 106 T HA 0.390 4.740 4.350 -0.000 0.000 0.295 106 T C 0.435 175.127 174.700 -0.012 0.000 1.033 106 T CA -0.688 61.423 62.100 0.019 0.000 1.084 106 T CB 0.762 69.357 68.868 -0.456 0.000 0.979 106 T HN 0.532 nan 8.240 nan 0.000 0.532 107 M N 3.187 122.772 119.600 -0.025 0.000 2.216 107 M HA 0.267 4.747 4.480 -0.000 0.000 0.356 107 M C 0.760 177.044 176.300 -0.027 0.000 1.205 107 M CA -0.665 54.451 55.300 -0.307 0.000 1.122 107 M CB 1.194 33.560 32.600 -0.389 0.000 1.571 107 M HN 1.081 nan 8.290 nan 0.000 0.464 108 T N 0.849 115.328 114.554 -0.125 0.000 2.855 108 T HA 0.111 4.461 4.350 -0.000 0.000 0.314 108 T C 1.102 175.736 174.700 -0.110 0.000 1.077 108 T CA -0.923 61.151 62.100 -0.042 0.000 1.095 108 T CB 0.569 69.399 68.868 -0.062 0.000 0.987 108 T HN 0.515 nan 8.240 nan 0.000 0.546 109 V N 1.251 121.124 119.914 -0.068 0.000 2.515 109 V HA -0.093 4.027 4.120 -0.000 0.000 0.250 109 V C 2.754 178.565 176.094 -0.470 0.000 1.058 109 V CA 2.152 64.351 62.300 -0.168 0.000 1.064 109 V CB -1.166 30.690 31.823 0.055 0.000 0.675 109 V HN 1.066 nan 8.190 nan 0.000 0.461 110 E N 0.397 120.304 120.200 -0.488 0.000 2.047 110 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 110 E C 2.343 178.607 176.600 -0.560 0.000 0.987 110 E CA 1.493 57.416 56.400 -0.795 0.000 0.799 110 E CB -0.132 29.355 29.700 -0.354 0.000 0.752 110 E HN 0.532 nan 8.360 nan 0.000 0.449 111 S N -0.147 115.337 115.700 -0.362 0.000 2.382 111 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 111 S C 1.960 176.316 174.600 -0.406 0.000 1.027 111 S CA 1.115 59.126 58.200 -0.316 0.000 0.991 111 S CB -0.107 62.950 63.200 -0.240 0.000 0.823 111 S HN 0.171 nan 8.310 nan 0.000 0.469 112 V N 1.500 121.136 119.914 -0.464 0.000 2.295 112 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 112 V C 2.513 178.131 176.094 -0.793 0.000 1.049 112 V CA 2.127 64.108 62.300 -0.532 0.000 1.024 112 V CB -1.425 30.085 31.823 -0.521 0.000 0.648 112 V HN 0.486 nan 8.190 nan 0.000 0.447 113 T N -0.404 113.534 114.554 -1.026 0.000 2.720 113 T HA -0.321 4.029 4.350 -0.000 0.000 0.268 113 T C 1.912 175.972 174.700 -1.067 0.000 1.037 113 T CA 2.095 63.481 62.100 -1.190 0.000 1.144 113 T CB -0.277 67.995 68.868 -0.994 0.000 0.864 113 T HN 0.609 nan 8.240 nan 0.000 0.444 114 Q N 0.795 119.939 119.800 -1.093 0.000 2.050 114 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 114 Q C 2.508 178.206 176.000 -0.503 0.000 0.980 114 Q CA 1.594 56.821 55.803 -0.961 0.000 0.840 114 Q CB -0.376 28.050 28.738 -0.520 0.000 0.898 114 Q HN 0.523 nan 8.270 nan 0.000 0.424 115 A N 0.160 122.742 122.820 -0.398 0.000 1.892 115 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 115 A C 2.220 179.666 177.584 -0.229 0.000 1.188 115 A CA 1.890 53.780 52.037 -0.245 0.000 0.631 115 A CB -0.906 17.970 19.000 -0.206 0.000 0.822 115 A HN 0.339 nan 8.150 nan 0.000 0.447 116 V N -0.454 119.273 119.914 -0.311 0.000 2.427 116 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 116 V C 2.592 178.583 176.094 -0.172 0.000 1.051 116 V CA 2.147 64.315 62.300 -0.221 0.000 1.048 116 V CB -0.902 30.800 31.823 -0.202 0.000 0.666 116 V HN 0.516 nan 8.190 nan 0.000 0.456 117 S N 0.688 116.243 115.700 -0.242 0.000 2.442 117 S HA -0.129 4.341 4.470 -0.000 0.000 0.236 117 S C 1.766 176.355 174.600 -0.019 0.000 1.007 117 S CA 0.901 59.034 58.200 -0.111 0.000 0.965 117 S CB -0.440 62.672 63.200 -0.146 0.000 0.773 117 S HN 0.628 nan 8.310 nan 0.000 0.504 118 N N 1.528 120.198 118.700 -0.049 0.000 2.512 118 N HA 0.058 4.798 4.740 -0.000 0.000 0.183 118 N C 0.975 176.506 175.510 0.034 0.000 1.073 118 N CA 0.540 53.591 53.050 0.002 0.000 0.911 118 N CB -0.235 38.243 38.487 -0.015 0.000 0.964 118 N HN 0.432 nan 8.380 nan 0.000 0.447 119 L N 0.050 121.298 121.223 0.042 0.000 2.612 119 L HA 0.221 4.561 4.340 -0.000 0.000 0.230 119 L C 1.969 178.962 176.870 0.206 0.000 1.140 119 L CA -0.321 54.591 54.840 0.119 0.000 0.896 119 L CB -0.428 41.694 42.059 0.105 0.000 1.065 119 L HN -0.027 nan 8.230 nan 0.000 0.447 120 A N 1.618 124.527 122.820 0.148 0.000 2.292 120 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 120 A C 1.545 179.278 177.584 0.248 0.000 1.339 120 A CA 1.718 53.864 52.037 0.183 0.000 0.895 120 A CB -0.861 18.218 19.000 0.131 0.000 0.795 120 A HN 0.423 nan 8.150 nan 0.000 0.529 121 L N -0.120 121.189 121.223 0.145 0.000 2.928 121 L HA 0.137 4.477 4.340 -0.000 0.000 0.236 121 L C 0.219 176.992 176.870 -0.162 0.000 1.290 121 L CA -0.309 54.560 54.840 0.048 0.000 1.099 121 L CB 0.047 42.052 42.059 -0.090 0.000 1.437 121 L HN 0.378 nan 8.230 nan 0.000 0.493 122 Q N 1.858 121.694 119.800 0.060 0.000 2.945 122 Q HA 0.175 4.515 4.340 -0.000 0.000 0.323 122 Q C -0.509 175.527 176.000 0.060 0.000 1.188 122 Q CA 0.147 55.962 55.803 0.019 0.000 0.929 122 Q CB -0.519 28.276 28.738 0.096 0.000 1.531 122 Q HN 0.399 nan 8.270 nan 0.000 0.444 123 F N -2.832 117.103 119.950 -0.026 0.000 2.588 123 F HA 0.917 5.444 4.527 -0.000 0.000 0.314 123 F C 0.164 175.935 175.800 -0.048 0.000 1.069 123 F CA -1.197 56.769 58.000 -0.057 0.000 0.931 123 F CB 1.609 40.550 39.000 -0.098 0.000 1.260 123 F HN -0.001 nan 8.300 nan 0.000 0.465 124 G N 1.413 110.290 108.800 0.128 0.000 2.328 124 G HA2 0.393 4.353 3.960 -0.000 0.000 0.295 124 G HA3 0.393 4.353 3.960 -0.000 0.000 0.295 124 G C -1.434 173.499 174.900 0.055 0.000 1.413 124 G CA -0.684 44.442 45.100 0.044 0.000 0.817 124 G HN 0.738 nan 8.290 nan 0.000 0.546 125 E N -0.245 119.977 120.200 0.035 0.000 2.933 125 E HA 0.278 4.628 4.350 -0.000 0.000 0.301 125 E C 0.098 176.705 176.600 0.011 0.000 0.836 125 E CA -0.470 55.945 56.400 0.026 0.000 1.213 125 E CB 0.045 29.762 29.700 0.027 0.000 2.349 125 E HN 0.434 nan 8.360 nan 0.000 0.558 126 E N 1.397 121.602 120.200 0.009 0.000 2.485 126 E HA -0.105 4.245 4.350 -0.000 0.000 0.266 126 E C -0.616 175.984 176.600 -0.002 0.000 1.137 126 E CA 0.676 57.079 56.400 0.004 0.000 1.010 126 E CB 0.057 29.760 29.700 0.005 0.000 0.986 126 E HN 0.193 nan 8.360 nan 0.000 0.460 127 D N -1.383 119.016 120.400 -0.001 0.000 2.811 127 D HA -0.234 4.406 4.640 -0.000 0.000 0.231 127 D C -0.812 175.484 176.300 -0.006 0.000 1.157 127 D CA 1.391 55.389 54.000 -0.004 0.000 0.716 127 D CB -1.127 39.669 40.800 -0.007 0.000 1.077 127 D HN 0.407 nan 8.370 nan 0.000 0.428 128 A N -0.124 122.694 122.820 -0.003 0.000 2.384 128 A HA 0.543 4.863 4.320 -0.000 0.000 0.312 128 A C 0.279 177.864 177.584 0.002 0.000 1.113 128 A CA -0.765 51.271 52.037 -0.001 0.000 0.779 128 A CB 1.620 20.621 19.000 0.001 0.000 1.307 128 A HN -0.043 nan 8.150 nan 0.000 0.436 129 D N 1.333 121.735 120.400 0.004 0.000 2.372 129 D HA 0.183 4.823 4.640 -0.000 0.000 0.243 129 D C -1.201 175.103 176.300 0.007 0.000 1.297 129 D CA -0.594 53.410 54.000 0.006 0.000 0.958 129 D CB 0.283 41.088 40.800 0.008 0.000 1.114 129 D HN 0.387 nan 8.370 nan 0.000 0.496 130 P HA -0.005 nan 4.420 nan 0.000 0.217 130 P C 0.860 178.166 177.300 0.009 0.000 1.154 130 P CA 0.670 63.774 63.100 0.007 0.000 0.841 130 P CB 0.125 31.829 31.700 0.005 0.000 0.790 131 G N 0.375 109.182 108.800 0.012 0.000 3.581 131 G HA2 0.441 4.401 3.960 -0.000 0.000 0.255 131 G HA3 0.441 4.401 3.960 -0.000 0.000 0.255 131 G C 0.081 174.994 174.900 0.022 0.000 1.121 131 G CA -0.016 45.094 45.100 0.016 0.000 1.739 131 G HN 0.486 nan 8.290 nan 0.000 0.646 132 A N 1.614 124.445 122.820 0.019 0.000 2.337 132 A HA 0.769 5.089 4.320 -0.000 0.000 0.329 132 A C 0.417 178.013 177.584 0.020 0.000 1.146 132 A CA -0.750 51.302 52.037 0.025 0.000 0.800 132 A CB 1.053 20.066 19.000 0.021 0.000 1.220 132 A HN 0.274 nan 8.150 nan 0.000 0.472 133 M N 1.750 121.365 119.600 0.024 0.000 2.250 133 M HA 0.088 4.568 4.480 -0.000 0.000 0.325 133 M C 1.180 177.491 176.300 0.018 0.000 1.084 133 M CA 0.616 55.903 55.300 -0.020 0.000 1.161 133 M CB 0.308 32.873 32.600 -0.058 0.000 1.481 133 M HN 0.925 nan 8.290 nan 0.000 0.449 134 S N 0.832 116.511 115.700 -0.035 0.000 2.603 134 S HA 0.345 4.815 4.470 -0.000 0.000 0.232 134 S C 0.144 174.698 174.600 -0.075 0.000 1.016 134 S CA -0.673 57.525 58.200 -0.005 0.000 0.976 134 S CB 0.440 63.622 63.200 -0.029 0.000 0.921 134 S HN 0.810 nan 8.310 nan 0.000 0.516 135 R N -1.045 119.318 120.500 -0.228 0.000 2.709 135 R HA 0.609 4.949 4.340 -0.000 0.000 0.270 135 R C -3.684 172.213 176.300 -0.672 0.000 1.038 135 R CA -1.659 54.118 56.100 -0.538 0.000 0.872 135 R CB -0.577 29.514 30.300 -0.349 0.000 1.259 135 R HN -0.080 nan 8.270 nan 0.000 0.473 136 P HA 0.158 nan 4.420 nan 0.000 0.274 136 P C -1.022 176.041 177.300 -0.394 0.000 1.260 136 P CA -0.304 62.502 63.100 -0.490 0.000 0.793 136 P CB 0.294 31.779 31.700 -0.359 0.000 1.048 137 F N -0.693 119.228 119.950 -0.049 0.000 2.404 137 F HA 0.398 4.925 4.527 -0.000 0.000 0.345 137 F C 1.539 177.324 175.800 -0.025 0.000 1.110 137 F CA -0.171 57.813 58.000 -0.027 0.000 1.130 137 F CB 0.449 39.448 39.000 -0.002 0.000 1.129 137 F HN 0.218 nan 8.300 nan 0.000 0.500 138 G N 3.305 112.181 108.800 0.127 0.000 3.213 138 G HA2 0.452 4.412 3.960 -0.000 0.000 0.263 138 G HA3 0.452 4.412 3.960 -0.000 0.000 0.263 138 G C -0.756 174.195 174.900 0.085 0.000 0.829 138 G CA -0.075 45.073 45.100 0.079 0.000 1.983 138 G HN 0.430 nan 8.290 nan 0.000 0.616 139 V N -0.118 119.854 119.914 0.097 0.000 3.007 139 V HA 0.852 4.972 4.120 -0.000 0.000 0.311 139 V C -0.179 175.926 176.094 0.019 0.000 1.120 139 V CA -0.903 61.425 62.300 0.047 0.000 0.980 139 V CB 2.024 33.863 31.823 0.027 0.000 1.033 139 V HN 0.664 nan 8.190 nan 0.000 0.429 140 A N 3.745 126.557 122.820 -0.013 0.000 2.386 140 A HA 0.981 5.301 4.320 -0.000 0.000 0.311 140 A C -1.335 176.187 177.584 -0.104 0.000 1.068 140 A CA -0.507 51.499 52.037 -0.051 0.000 0.743 140 A CB 1.346 20.361 19.000 0.025 0.000 1.258 140 A HN 0.739 nan 8.150 nan 0.000 0.429 141 L N 1.254 122.368 121.223 -0.182 0.000 2.350 141 L HA 0.627 4.967 4.340 -0.000 0.000 0.260 141 L C -1.178 175.573 176.870 -0.199 0.000 1.015 141 L CA -0.634 54.066 54.840 -0.233 0.000 0.821 141 L CB 2.279 44.144 42.059 -0.324 0.000 1.370 141 L HN 0.611 nan 8.230 nan 0.000 0.416 142 L N 1.874 122.944 121.223 -0.256 0.000 2.406 142 L HA 0.453 4.793 4.340 -0.000 0.000 0.270 142 L C -1.319 175.425 176.870 -0.209 0.000 0.982 142 L CA -0.169 54.615 54.840 -0.093 0.000 0.843 142 L CB 1.624 43.678 42.059 -0.009 0.000 1.225 142 L HN 0.340 nan 8.230 nan 0.000 0.412 143 F N 1.582 121.580 119.950 0.080 0.000 2.371 143 F HA 0.567 5.094 4.527 -0.000 0.000 0.363 143 F C 1.023 176.890 175.800 0.113 0.000 1.122 143 F CA -0.437 57.596 58.000 0.055 0.000 1.129 143 F CB 1.673 40.680 39.000 0.012 0.000 1.173 143 F HN 0.376 nan 8.300 nan 0.000 0.489 144 G N 1.480 110.405 108.800 0.209 0.000 2.470 144 G HA2 0.677 4.637 3.960 -0.000 0.000 0.320 144 G HA3 0.677 4.637 3.960 -0.000 0.000 0.320 144 G C -0.574 174.432 174.900 0.177 0.000 1.245 144 G CA -0.654 44.561 45.100 0.191 0.000 0.935 144 G HN 0.964 nan 8.290 nan 0.000 0.476 145 G N -1.057 107.847 108.800 0.174 0.000 2.488 145 G HA2 0.616 4.575 3.960 -0.000 0.000 0.301 145 G HA3 0.616 4.575 3.960 -0.000 0.000 0.301 145 G C -1.843 173.156 174.900 0.165 0.000 1.339 145 G CA -0.317 44.869 45.100 0.144 0.000 0.803 145 G HN 1.194 nan 8.290 nan 0.000 0.482 146 V N 1.037 121.063 119.914 0.187 0.000 2.638 146 V HA 0.764 4.884 4.120 -0.000 0.000 0.306 146 V C -0.785 175.441 176.094 0.220 0.000 1.052 146 V CA -0.473 61.938 62.300 0.184 0.000 0.885 146 V CB 1.503 33.421 31.823 0.157 0.000 0.999 146 V HN 1.211 nan 8.190 nan 0.000 0.424 147 D N 0.942 121.443 120.400 0.167 0.000 2.812 147 D HA 0.299 4.939 4.640 -0.000 0.000 0.318 147 D C 0.791 177.142 176.300 0.086 0.000 1.234 147 D CA -0.231 53.849 54.000 0.133 0.000 0.989 147 D CB 0.670 41.559 40.800 0.148 0.000 1.442 147 D HN 0.488 nan 8.370 nan 0.000 0.537 148 E N -0.183 120.052 120.200 0.058 0.000 2.301 148 E HA -0.259 4.091 4.350 -0.000 0.000 0.202 148 E C 0.816 177.450 176.600 0.056 0.000 1.017 148 E CA 1.186 57.614 56.400 0.047 0.000 0.831 148 E CB -0.398 29.322 29.700 0.033 0.000 0.742 148 E HN 0.324 nan 8.360 nan 0.000 0.491 149 K N 0.904 121.348 120.400 0.073 0.000 2.446 149 K HA 0.220 4.540 4.320 -0.000 0.000 0.203 149 K C 0.487 177.137 176.600 0.084 0.000 1.027 149 K CA 0.281 56.614 56.287 0.078 0.000 1.166 149 K CB 0.806 33.361 32.500 0.093 0.000 0.869 149 K HN 0.277 nan 8.250 nan 0.000 0.504 150 G N 2.213 111.063 108.800 0.084 0.000 2.660 150 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 150 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 150 G C -2.957 172.007 174.900 0.106 0.000 1.345 150 G CA -1.159 43.992 45.100 0.085 0.000 0.877 150 G HN -0.022 nan 8.290 nan 0.000 0.549 151 P HA 0.416 nan 4.420 nan 0.000 0.275 151 P C -0.357 177.015 177.300 0.121 0.000 1.228 151 P CA 0.301 63.471 63.100 0.117 0.000 0.786 151 P CB 0.847 32.609 31.700 0.103 0.000 0.927 152 Q N 1.006 120.895 119.800 0.148 0.000 2.391 152 Q HA 0.626 4.966 4.340 -0.000 0.000 0.279 152 Q C -1.677 174.430 176.000 0.179 0.000 1.028 152 Q CA -0.909 54.986 55.803 0.154 0.000 0.836 152 Q CB 2.458 31.362 28.738 0.276 0.000 1.414 152 Q HN 0.221 nan 8.270 nan 0.000 0.397 153 L N 1.681 122.939 121.223 0.059 0.000 2.385 153 L HA 0.692 5.032 4.340 -0.000 0.000 0.273 153 L C -1.989 174.863 176.870 -0.031 0.000 0.990 153 L CA -0.177 54.718 54.840 0.092 0.000 0.821 153 L CB 1.307 43.381 42.059 0.024 0.000 1.279 153 L HN 0.546 nan 8.230 nan 0.000 0.412 154 F N 3.675 123.730 119.950 0.176 0.000 2.576 154 F HA 0.502 5.029 4.527 -0.000 0.000 0.313 154 F C -0.343 175.621 175.800 0.272 0.000 1.078 154 F CA -0.544 57.594 58.000 0.230 0.000 0.921 154 F CB 1.678 40.831 39.000 0.254 0.000 1.232 154 F HN 0.513 nan 8.300 nan 0.000 0.459 155 H N 4.707 123.984 119.070 0.345 0.000 2.524 155 H HA 0.641 5.197 4.556 -0.000 0.000 0.353 155 H C -1.619 173.895 175.328 0.311 0.000 1.136 155 H CA -0.694 55.499 56.048 0.242 0.000 1.193 155 H CB 2.083 31.916 29.762 0.118 0.000 1.558 155 H HN 0.737 nan 8.280 nan 0.000 0.515 156 M N 4.663 123.983 119.600 -0.465 0.000 2.322 156 M HA 0.169 4.649 4.480 -0.000 0.000 0.286 156 M C -1.853 174.241 176.300 -0.342 0.000 1.111 156 M CA -0.621 54.569 55.300 -0.183 0.000 0.941 156 M CB 2.089 34.752 32.600 0.105 0.000 1.671 156 M HN 0.793 nan 8.290 nan 0.000 0.470 157 D N 4.700 125.029 120.400 -0.118 0.000 2.592 157 D HA 0.619 5.259 4.640 -0.000 0.000 0.259 157 D C -2.568 173.775 176.300 0.071 0.000 1.144 157 D CA -1.515 52.481 54.000 -0.007 0.000 1.080 157 D CB 0.170 41.042 40.800 0.119 0.000 1.225 157 D HN 0.251 nan 8.370 nan 0.000 0.619 158 P HA -0.067 nan 4.420 nan 0.000 0.222 158 P C 1.233 178.620 177.300 0.144 0.000 1.147 158 P CA 1.674 64.851 63.100 0.128 0.000 0.790 158 P CB -0.008 31.758 31.700 0.110 0.000 0.780 159 S N -1.454 114.323 115.700 0.129 0.000 2.507 159 S HA 0.054 4.524 4.470 -0.000 0.000 0.235 159 S C 1.788 176.473 174.600 0.142 0.000 0.988 159 S CA 1.035 59.312 58.200 0.128 0.000 0.944 159 S CB -1.365 61.900 63.200 0.109 0.000 0.762 159 S HN 0.283 nan 8.310 nan 0.000 0.526 160 G N -0.070 108.823 108.800 0.156 0.000 2.195 160 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.246 160 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.246 160 G C 0.186 175.231 174.900 0.242 0.000 0.984 160 G CA 0.182 45.387 45.100 0.175 0.000 0.633 160 G HN 0.663 nan 8.290 nan 0.000 0.525 161 T N 1.378 116.054 114.554 0.204 0.000 2.907 161 T HA 0.574 4.923 4.350 -0.000 0.000 0.298 161 T C -0.169 174.712 174.700 0.301 0.000 1.017 161 T CA 0.908 63.122 62.100 0.190 0.000 1.118 161 T CB 0.766 69.703 68.868 0.114 0.000 0.948 161 T HN 1.075 nan 8.240 nan 0.000 0.531 162 F N 0.618 120.643 119.950 0.124 0.000 2.631 162 F HA 0.873 5.400 4.527 -0.000 0.000 0.308 162 F C -1.221 174.724 175.800 0.241 0.000 1.097 162 F CA -1.233 56.876 58.000 0.182 0.000 0.952 162 F CB 1.124 40.206 39.000 0.136 0.000 1.307 162 F HN 0.483 nan 8.300 nan 0.000 0.450 163 V N 1.178 121.302 119.914 0.351 0.000 3.258 163 V HA 0.436 4.556 4.120 -0.000 0.000 0.299 163 V C -1.625 174.524 176.094 0.092 0.000 1.376 163 V CA -0.586 61.815 62.300 0.169 0.000 1.063 163 V CB 2.326 34.159 31.823 0.018 0.000 1.103 163 V HN 1.143 nan 8.190 nan 0.000 0.451 164 Q N 1.396 121.009 119.800 -0.313 0.000 2.230 164 Q HA 0.656 4.996 4.340 -0.000 0.000 0.248 164 Q C -1.449 174.336 176.000 -0.358 0.000 0.915 164 Q CA -0.324 55.003 55.803 -0.794 0.000 0.900 164 Q CB 1.563 29.693 28.738 -1.013 0.000 1.229 164 Q HN 0.861 nan 8.270 nan 0.000 0.439 165 C N 2.672 121.783 119.300 -0.315 0.000 2.698 165 C HA 0.283 4.743 4.460 -0.000 0.000 0.309 165 C C 0.493 175.334 174.990 -0.248 0.000 1.186 165 C CA -0.769 58.112 59.018 -0.228 0.000 1.474 165 C CB 1.744 29.385 27.740 -0.165 0.000 2.020 165 C HN 0.971 nan 8.230 nan 0.000 0.474 166 D N 0.886 121.086 120.400 -0.333 0.000 2.149 166 D HA 0.113 4.753 4.640 -0.000 0.000 0.201 166 D C 0.639 176.611 176.300 -0.547 0.000 0.972 166 D CA 1.395 55.098 54.000 -0.495 0.000 0.835 166 D CB 0.319 40.583 40.800 -0.894 0.000 0.966 166 D HN 0.779 nan 8.370 nan 0.000 0.476 167 A N -0.269 122.266 122.820 -0.475 0.000 2.566 167 A HA 0.691 5.011 4.320 -0.000 0.000 0.297 167 A C -1.014 176.455 177.584 -0.191 0.000 1.059 167 A CA -0.624 51.244 52.037 -0.282 0.000 0.691 167 A CB 2.423 21.248 19.000 -0.292 0.000 1.282 167 A HN 0.007 nan 8.150 nan 0.000 0.401 168 R N 0.278 120.715 120.500 -0.107 0.000 2.680 168 R HA 0.817 5.157 4.340 -0.000 0.000 0.269 168 R C -1.490 174.784 176.300 -0.043 0.000 1.026 168 R CA 0.433 56.480 56.100 -0.088 0.000 0.889 168 R CB 1.804 32.060 30.300 -0.073 0.000 1.241 168 R HN 1.883 nan 8.270 nan 0.000 0.463 169 A N 3.978 126.770 122.820 -0.046 0.000 2.414 169 A HA 0.815 5.135 4.320 -0.000 0.000 0.306 169 A C -0.945 176.641 177.584 0.004 0.000 1.054 169 A CA -0.718 51.309 52.037 -0.016 0.000 0.724 169 A CB 0.759 19.745 19.000 -0.024 0.000 1.267 169 A HN 0.738 nan 8.150 nan 0.000 0.418 170 I N -1.070 119.521 120.570 0.034 0.000 2.934 170 I HA 0.983 5.153 4.170 -0.000 0.000 0.306 170 I C 0.274 176.412 176.117 0.035 0.000 1.110 170 I CA -0.440 60.897 61.300 0.061 0.000 1.019 170 I CB 2.230 40.300 38.000 0.116 0.000 1.227 170 I HN 1.727 nan 8.210 nan 0.000 0.434 171 G N 2.568 111.390 108.800 0.037 0.000 2.422 171 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.607 171 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.607 171 G C 0.265 175.176 174.900 0.018 0.000 1.270 171 G CA -0.058 45.055 45.100 0.023 0.000 0.992 171 G HN 1.292 nan 8.290 nan 0.000 0.499 172 S N -0.569 115.138 115.700 0.012 0.000 2.359 172 S HA 0.105 4.575 4.470 -0.000 0.000 0.224 172 S C 2.433 177.036 174.600 0.006 0.000 1.035 172 S CA 2.291 60.497 58.200 0.009 0.000 1.018 172 S CB -0.419 62.784 63.200 0.006 0.000 0.876 172 S HN 2.235 nan 8.310 nan 0.000 0.448 173 A N 1.025 123.847 122.820 0.003 0.000 2.259 173 A HA 0.364 4.684 4.320 -0.000 0.000 0.208 173 A C 2.035 179.617 177.584 -0.003 0.000 1.201 173 A CA 0.793 52.830 52.037 -0.001 0.000 0.824 173 A CB -0.925 18.074 19.000 -0.003 0.000 0.838 173 A HN 0.502 nan 8.150 nan 0.000 0.485 174 S N 0.500 116.200 115.700 -0.000 0.000 2.380 174 S HA -0.309 4.161 4.470 -0.000 0.000 0.229 174 S C 1.844 176.436 174.600 -0.014 0.000 1.050 174 S CA 2.268 60.465 58.200 -0.005 0.000 1.100 174 S CB -0.340 62.862 63.200 0.003 0.000 0.984 174 S HN 0.719 nan 8.310 nan 0.000 0.434 175 E N -0.132 120.062 120.200 -0.010 0.000 2.049 175 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 175 E C 2.283 178.874 176.600 -0.015 0.000 1.007 175 E CA 1.137 57.529 56.400 -0.014 0.000 0.809 175 E CB -0.768 28.927 29.700 -0.008 0.000 0.749 175 E HN 0.679 nan 8.360 nan 0.000 0.450 176 G N 1.026 109.820 108.800 -0.011 0.000 2.453 176 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.215 176 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.215 176 G C 1.718 176.609 174.900 -0.014 0.000 1.201 176 G CA 1.240 46.333 45.100 -0.011 0.000 0.784 176 G HN 0.384 nan 8.290 nan 0.000 0.545 177 A N 0.222 123.033 122.820 -0.014 0.000 1.915 177 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 177 A C 2.346 179.915 177.584 -0.024 0.000 1.198 177 A CA 2.640 54.667 52.037 -0.017 0.000 0.647 177 A CB -0.596 18.395 19.000 -0.016 0.000 0.825 177 A HN 0.448 nan 8.150 nan 0.000 0.456 178 Q N -0.263 119.519 119.800 -0.031 0.000 2.167 178 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 178 Q C 2.243 178.221 176.000 -0.037 0.000 0.970 178 Q CA 1.870 57.647 55.803 -0.043 0.000 0.855 178 Q CB -0.471 28.235 28.738 -0.055 0.000 0.911 178 Q HN 0.610 nan 8.270 nan 0.000 0.438 179 S N -1.141 114.543 115.700 -0.028 0.000 2.356 179 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 179 S C 1.964 176.552 174.600 -0.020 0.000 1.032 179 S CA 1.556 59.743 58.200 -0.022 0.000 1.005 179 S CB -0.399 62.791 63.200 -0.017 0.000 0.867 179 S HN 0.533 nan 8.310 nan 0.000 0.449 180 S N 1.706 117.395 115.700 -0.018 0.000 2.356 180 S HA 0.014 4.484 4.470 -0.000 0.000 0.223 180 S C 1.821 176.411 174.600 -0.018 0.000 1.032 180 S CA 1.422 59.613 58.200 -0.016 0.000 1.005 180 S CB -0.579 62.613 63.200 -0.014 0.000 0.867 180 S HN 0.474 nan 8.310 nan 0.000 0.449 181 L N 1.298 122.509 121.223 -0.019 0.000 2.079 181 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 181 L C 2.682 179.549 176.870 -0.006 0.000 1.081 181 L CA 1.250 56.083 54.840 -0.012 0.000 0.752 181 L CB -0.577 41.463 42.059 -0.032 0.000 0.896 181 L HN 0.374 nan 8.230 nan 0.000 0.433 182 Q N -0.348 119.440 119.800 -0.021 0.000 2.167 182 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 182 Q C 2.052 178.045 176.000 -0.011 0.000 0.970 182 Q CA 1.212 57.006 55.803 -0.015 0.000 0.855 182 Q CB 0.003 28.727 28.738 -0.024 0.000 0.911 182 Q HN 0.551 nan 8.270 nan 0.000 0.438 183 E N 0.052 120.240 120.200 -0.021 0.000 2.107 183 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 183 E C 1.515 178.072 176.600 -0.072 0.000 0.982 183 E CA 0.722 57.105 56.400 -0.030 0.000 0.809 183 E CB 0.207 29.895 29.700 -0.020 0.000 0.756 183 E HN 0.177 nan 8.360 nan 0.000 0.459 184 L N -0.376 120.797 121.223 -0.083 0.000 2.354 184 L HA 0.036 4.376 4.340 -0.000 0.000 0.212 184 L C 0.665 177.338 176.870 -0.329 0.000 1.091 184 L CA 0.316 55.054 54.840 -0.171 0.000 0.828 184 L CB -0.171 41.839 42.059 -0.082 0.000 0.973 184 L HN 0.093 nan 8.230 nan 0.000 0.461 185 Y N 1.138 121.269 120.300 -0.281 0.000 2.610 185 Y HA 0.083 4.633 4.550 -0.000 0.000 0.332 185 Y C 0.059 175.750 175.900 -0.349 0.000 1.201 185 Y CA 0.179 58.129 58.100 -0.251 0.000 1.465 185 Y CB 0.020 38.409 38.460 -0.119 0.000 1.283 185 Y HN 0.101 nan 8.280 nan 0.000 0.563 186 H N 4.376 123.032 119.070 -0.690 0.000 2.689 186 H HA 0.255 4.811 4.556 -0.000 0.000 0.346 186 H C 0.813 175.734 175.328 -0.678 0.000 1.037 186 H CA -0.171 55.608 56.048 -0.448 0.000 1.234 186 H CB 1.808 31.404 29.762 -0.277 0.000 1.572 186 H HN 0.771 nan 8.280 nan 0.000 0.524 187 K N 1.499 121.807 120.400 -0.154 0.000 2.442 187 K HA -0.085 4.235 4.320 -0.000 0.000 0.199 187 K C 1.378 177.932 176.600 -0.078 0.000 1.044 187 K CA 1.730 57.989 56.287 -0.047 0.000 0.941 187 K CB -0.346 32.197 32.500 0.073 0.000 0.759 187 K HN 0.598 nan 8.250 nan 0.000 0.472 188 S N -0.796 114.847 115.700 -0.094 0.000 2.629 188 S HA 0.223 4.693 4.470 -0.000 0.000 0.236 188 S C 0.951 175.501 174.600 -0.084 0.000 1.010 188 S CA -0.129 58.027 58.200 -0.073 0.000 0.981 188 S CB -0.854 62.306 63.200 -0.066 0.000 0.919 188 S HN 0.694 nan 8.310 nan 0.000 0.514 189 M N 1.870 121.404 119.600 -0.111 0.000 1.876 189 M HA 0.438 4.918 4.480 -0.000 0.000 0.216 189 M C 0.348 176.617 176.300 -0.051 0.000 1.334 189 M CA -0.044 55.215 55.300 -0.068 0.000 0.951 189 M CB -0.452 32.105 32.600 -0.071 0.000 1.271 189 M HN 0.158 nan 8.290 nan 0.000 0.414 190 T N -2.015 112.526 114.554 -0.022 0.000 2.916 190 T HA 0.414 4.764 4.350 -0.000 0.000 0.292 190 T C 0.360 175.068 174.700 0.014 0.000 1.064 190 T CA -1.015 61.084 62.100 -0.002 0.000 1.011 190 T CB 1.499 70.368 68.868 0.002 0.000 1.152 190 T HN 0.733 nan 8.240 nan 0.000 0.510 191 L N 1.045 122.284 121.223 0.027 0.000 2.187 191 L HA 0.102 4.442 4.340 -0.000 0.000 0.213 191 L C 2.742 179.631 176.870 0.032 0.000 1.100 191 L CA 2.634 57.496 54.840 0.037 0.000 0.765 191 L CB -1.321 40.767 42.059 0.049 0.000 0.904 191 L HN 0.978 nan 8.230 nan 0.000 0.437 192 K N -0.482 119.936 120.400 0.029 0.000 2.007 192 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 192 K C 1.961 178.573 176.600 0.020 0.000 1.047 192 K CA 1.526 57.831 56.287 0.031 0.000 0.937 192 K CB -0.962 31.554 32.500 0.026 0.000 0.718 192 K HN 0.610 nan 8.250 nan 0.000 0.438 193 E N 0.119 120.328 120.200 0.016 0.000 2.058 193 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 193 E C 2.501 179.108 176.600 0.011 0.000 0.997 193 E CA 0.924 57.334 56.400 0.016 0.000 0.801 193 E CB -0.310 29.402 29.700 0.020 0.000 0.746 193 E HN 0.567 nan 8.360 nan 0.000 0.450 194 A N 1.661 124.489 122.820 0.013 0.000 1.873 194 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 194 A C 2.240 179.824 177.584 -0.001 0.000 1.193 194 A CA 1.596 53.645 52.037 0.021 0.000 0.629 194 A CB -0.862 18.163 19.000 0.040 0.000 0.826 194 A HN 0.176 nan 8.150 nan 0.000 0.447 195 I N -0.621 119.936 120.570 -0.022 0.000 2.264 195 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 195 I C 2.555 178.643 176.117 -0.049 0.000 1.111 195 I CA 1.923 63.182 61.300 -0.069 0.000 1.382 195 I CB -0.362 37.575 38.000 -0.106 0.000 1.060 195 I HN 0.430 nan 8.210 nan 0.000 0.418 196 K N 1.135 121.524 120.400 -0.018 0.000 2.002 196 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 196 K C 2.323 178.916 176.600 -0.010 0.000 1.048 196 K CA 1.916 58.197 56.287 -0.009 0.000 0.930 196 K CB 0.005 32.508 32.500 0.004 0.000 0.714 196 K HN 0.165 nan 8.250 nan 0.000 0.438 197 S N 0.759 116.455 115.700 -0.006 0.000 2.359 197 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 197 S C 2.034 176.627 174.600 -0.011 0.000 1.039 197 S CA 1.710 59.907 58.200 -0.005 0.000 1.042 197 S CB -0.446 62.755 63.200 0.002 0.000 0.915 197 S HN 0.349 nan 8.310 nan 0.000 0.439 198 S N 1.961 117.651 115.700 -0.017 0.000 2.378 198 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 198 S C 1.842 176.424 174.600 -0.030 0.000 1.052 198 S CA 1.500 59.684 58.200 -0.027 0.000 1.084 198 S CB -0.675 62.498 63.200 -0.046 0.000 0.950 198 S HN 0.372 nan 8.310 nan 0.000 0.440 199 L N 0.603 121.804 121.223 -0.036 0.000 2.093 199 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 199 L C 2.271 179.132 176.870 -0.016 0.000 1.085 199 L CA 0.870 55.693 54.840 -0.029 0.000 0.755 199 L CB -0.541 41.500 42.059 -0.030 0.000 0.904 199 L HN 0.287 nan 8.230 nan 0.000 0.435 200 I N 0.082 120.645 120.570 -0.012 0.000 2.163 200 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 200 I C 2.417 178.529 176.117 -0.008 0.000 1.085 200 I CA 1.705 63.001 61.300 -0.007 0.000 1.347 200 I CB -0.130 37.867 38.000 -0.005 0.000 1.044 200 I HN 0.184 nan 8.210 nan 0.000 0.408 201 I N -0.253 120.311 120.570 -0.010 0.000 2.286 201 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 201 I C 2.458 178.569 176.117 -0.011 0.000 1.104 201 I CA 0.879 62.173 61.300 -0.010 0.000 1.397 201 I CB -0.261 37.732 38.000 -0.011 0.000 1.072 201 I HN 0.206 nan 8.210 nan 0.000 0.417 202 L N 1.362 122.577 121.223 -0.013 0.000 2.042 202 L HA -0.244 4.095 4.340 -0.000 0.000 0.210 202 L C 2.497 179.361 176.870 -0.009 0.000 1.076 202 L CA 1.900 56.732 54.840 -0.013 0.000 0.749 202 L CB -0.737 41.311 42.059 -0.018 0.000 0.893 202 L HN 0.132 nan 8.230 nan 0.000 0.432 203 K N -1.094 119.301 120.400 -0.009 0.000 2.063 203 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 203 K C 1.980 178.578 176.600 -0.004 0.000 1.048 203 K CA 1.801 58.084 56.287 -0.005 0.000 0.928 203 K CB -0.095 32.403 32.500 -0.004 0.000 0.713 203 K HN 0.519 nan 8.250 nan 0.000 0.442 204 Q N 0.297 120.094 119.800 -0.005 0.000 1.948 204 Q HA -0.182 4.158 4.340 -0.000 0.000 0.205 204 Q C 2.211 178.209 176.000 -0.004 0.000 0.992 204 Q CA 2.300 58.101 55.803 -0.004 0.000 0.849 204 Q CB -0.544 28.192 28.738 -0.005 0.000 0.918 204 Q HN 0.399 nan 8.270 nan 0.000 0.421 205 V N -1.160 118.751 119.914 -0.005 0.000 2.453 205 V HA -0.163 3.956 4.120 -0.000 0.000 0.252 205 V C 1.254 177.346 176.094 -0.003 0.000 1.068 205 V CA 1.000 63.297 62.300 -0.004 0.000 1.070 205 V CB -0.809 31.011 31.823 -0.005 0.000 0.664 205 V HN 0.226 nan 8.190 nan 0.000 0.461 206 M N 1.082 120.679 119.600 -0.004 0.000 2.248 206 M HA 0.065 4.545 4.480 -0.000 0.000 0.345 206 M C 1.390 177.688 176.300 -0.002 0.000 1.243 206 M CA 0.694 55.992 55.300 -0.003 0.000 1.090 206 M CB 0.694 33.293 32.600 -0.003 0.000 1.683 206 M HN 0.395 nan 8.290 nan 0.000 0.450 207 E N 2.141 122.340 120.200 -0.001 0.000 2.285 207 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 207 E C 0.498 177.097 176.600 -0.001 0.000 0.997 207 E CA 0.929 57.328 56.400 -0.001 0.000 0.845 207 E CB 0.462 30.162 29.700 -0.001 0.000 0.782 207 E HN 0.746 nan 8.360 nan 0.000 0.491 208 E N 0.241 120.441 120.200 -0.000 0.000 2.227 208 E HA 0.534 4.884 4.350 -0.000 0.000 0.268 208 E C -0.396 176.205 176.600 0.000 0.000 0.990 208 E CA -0.099 56.301 56.400 0.000 0.000 0.856 208 E CB 0.464 30.165 29.700 0.001 0.000 1.159 208 E HN 0.282 nan 8.360 nan 0.000 0.401 209 K N 1.131 121.531 120.400 0.001 0.000 2.379 209 K HA 0.474 4.794 4.320 -0.000 0.000 0.284 209 K C 0.297 176.899 176.600 0.002 0.000 1.044 209 K CA -0.141 56.147 56.287 0.002 0.000 0.974 209 K CB 0.131 32.632 32.500 0.002 0.000 0.962 209 K HN 1.044 nan 8.250 nan 0.000 0.474 210 L N 3.511 124.735 121.223 0.002 0.000 2.745 210 L HA 0.020 4.360 4.340 -0.000 0.000 0.273 210 L C -0.030 176.843 176.870 0.005 0.000 1.156 210 L CA 0.570 55.411 54.840 0.002 0.000 0.982 210 L CB -1.190 40.870 42.059 0.001 0.000 1.295 210 L HN 0.825 nan 8.230 nan 0.000 0.483 211 N N 3.260 121.963 118.700 0.006 0.000 2.502 211 N HA 0.537 5.277 4.740 -0.000 0.000 0.280 211 N C 0.469 175.987 175.510 0.013 0.000 1.223 211 N CA -0.240 52.816 53.050 0.010 0.000 0.966 211 N CB 1.195 39.688 38.487 0.009 0.000 1.203 211 N HN 0.683 nan 8.380 nan 0.000 0.565 212 A N -0.444 122.387 122.820 0.018 0.000 2.251 212 A HA -0.006 4.314 4.320 -0.000 0.000 0.209 212 A C 1.410 179.010 177.584 0.026 0.000 1.187 212 A CA 0.654 52.707 52.037 0.027 0.000 0.823 212 A CB -0.458 18.561 19.000 0.033 0.000 0.846 212 A HN 0.734 nan 8.150 nan 0.000 0.486 213 T N -4.382 110.183 114.554 0.018 0.000 3.085 213 T HA 0.169 4.519 4.350 -0.000 0.000 0.264 213 T C 0.457 175.164 174.700 0.012 0.000 1.019 213 T CA 0.377 62.487 62.100 0.016 0.000 0.910 213 T CB -0.391 68.485 68.868 0.013 0.000 1.059 213 T HN 0.239 nan 8.240 nan 0.000 0.542 214 N N 1.239 119.945 118.700 0.010 0.000 2.365 214 N HA 0.377 5.117 4.740 -0.000 0.000 0.257 214 N C -0.388 175.125 175.510 0.004 0.000 1.287 214 N CA -0.617 52.437 53.050 0.006 0.000 0.882 214 N CB 0.364 38.853 38.487 0.004 0.000 1.250 214 N HN 0.770 nan 8.380 nan 0.000 0.507 215 I N -3.803 116.771 120.570 0.006 0.000 3.004 215 I HA 0.583 4.753 4.170 -0.000 0.000 0.305 215 I C -1.414 174.704 176.117 0.003 0.000 1.312 215 I CA -0.861 60.438 61.300 -0.001 0.000 0.992 215 I CB 2.338 40.333 38.000 -0.008 0.000 1.282 215 I HN -0.193 nan 8.210 nan 0.000 0.449 216 E N 4.053 124.249 120.200 -0.006 0.000 2.222 216 E HA 0.643 4.993 4.350 -0.000 0.000 0.267 216 E C -1.705 174.873 176.600 -0.037 0.000 0.884 216 E CA -0.907 55.492 56.400 -0.002 0.000 0.764 216 E CB 3.011 32.716 29.700 0.009 0.000 1.169 216 E HN 0.390 nan 8.360 nan 0.000 0.413 217 L N 2.010 123.198 121.223 -0.058 0.000 2.431 217 L HA 0.843 5.183 4.340 -0.000 0.000 0.266 217 L C -1.604 175.163 176.870 -0.171 0.000 0.978 217 L CA -0.415 54.309 54.840 -0.194 0.000 0.822 217 L CB 1.591 43.414 42.059 -0.395 0.000 1.310 217 L HN 0.765 nan 8.230 nan 0.000 0.409 218 A N 2.276 124.984 122.820 -0.186 0.000 2.594 218 A HA 0.882 5.202 4.320 -0.000 0.000 0.295 218 A C -0.706 176.829 177.584 -0.082 0.000 1.071 218 A CA -0.062 51.908 52.037 -0.113 0.000 0.685 218 A CB 1.956 20.832 19.000 -0.206 0.000 1.285 218 A HN 0.787 nan 8.150 nan 0.000 0.405 219 T N -2.087 112.470 114.554 0.004 0.000 2.865 219 T HA 0.797 5.147 4.350 -0.000 0.000 0.294 219 T C -1.147 173.610 174.700 0.093 0.000 1.119 219 T CA -0.758 61.383 62.100 0.069 0.000 1.007 219 T CB 1.498 70.450 68.868 0.139 0.000 1.225 219 T HN 1.330 nan 8.240 nan 0.000 0.515 220 V N 2.022 122.019 119.914 0.138 0.000 2.655 220 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 220 V C -0.974 175.203 176.094 0.138 0.000 1.082 220 V CA -0.848 61.557 62.300 0.175 0.000 0.899 220 V CB 1.647 33.611 31.823 0.236 0.000 1.014 220 V HN 1.089 nan 8.190 nan 0.000 0.429 221 Q N 4.197 124.070 119.800 0.122 0.000 2.413 221 Q HA 0.554 4.894 4.340 -0.000 0.000 0.276 221 Q C -2.490 173.566 176.000 0.093 0.000 1.099 221 Q CA -2.117 53.744 55.803 0.097 0.000 0.814 221 Q CB 2.189 30.973 28.738 0.075 0.000 1.379 221 Q HN 0.258 nan 8.270 nan 0.000 0.436 222 P HA -0.257 nan 4.420 nan 0.000 0.220 222 P C 0.603 177.941 177.300 0.064 0.000 1.144 222 P CA 2.222 65.366 63.100 0.073 0.000 0.808 222 P CB 0.127 31.863 31.700 0.060 0.000 0.763 223 G N -2.340 106.496 108.800 0.059 0.000 2.865 223 G HA2 0.026 3.986 3.960 -0.000 0.000 0.204 223 G HA3 0.026 3.986 3.960 -0.000 0.000 0.204 223 G C 0.264 175.197 174.900 0.056 0.000 1.140 223 G CA -0.065 45.065 45.100 0.049 0.000 0.842 223 G HN 0.195 nan 8.290 nan 0.000 0.631 224 Q N 1.705 121.539 119.800 0.057 0.000 2.304 224 Q HA 0.215 4.555 4.340 -0.000 0.000 0.260 224 Q C -0.698 175.367 176.000 0.108 0.000 0.965 224 Q CA -0.383 55.459 55.803 0.065 0.000 0.898 224 Q CB 0.966 29.726 28.738 0.037 0.000 1.196 224 Q HN 0.256 nan 8.270 nan 0.000 0.402 225 N N 2.099 120.873 118.700 0.123 0.000 2.530 225 N HA 0.055 4.795 4.740 -0.000 0.000 0.273 225 N C -0.176 175.476 175.510 0.235 0.000 1.173 225 N CA -0.158 52.999 53.050 0.178 0.000 0.967 225 N CB 0.368 38.948 38.487 0.155 0.000 1.109 225 N HN 0.505 nan 8.380 nan 0.000 0.453 226 F N 2.639 122.657 119.950 0.112 0.000 2.100 226 F HA -0.259 4.268 4.527 -0.000 0.000 0.436 226 F C 0.378 176.267 175.800 0.148 0.000 0.805 226 F CA 1.101 59.169 58.000 0.113 0.000 1.045 226 F CB 0.040 39.080 39.000 0.066 0.000 0.820 226 F HN 0.458 nan 8.300 nan 0.000 0.536 227 H N 8.255 126.942 119.070 -0.639 0.000 2.840 227 H HA 0.343 4.899 4.556 -0.000 0.000 0.340 227 H C -1.284 173.704 175.328 -0.568 0.000 1.004 227 H CA -1.169 54.594 56.048 -0.475 0.000 1.288 227 H CB 1.369 31.028 29.762 -0.171 0.000 1.607 227 H HN 0.747 nan 8.280 nan 0.000 0.522 228 M N 6.241 125.251 119.600 -0.983 0.000 2.151 228 M HA 0.237 4.717 4.480 -0.000 0.000 0.349 228 M C -1.228 174.862 176.300 -0.350 0.000 1.284 228 M CA -0.390 54.608 55.300 -0.502 0.000 1.173 228 M CB -0.730 31.710 32.600 -0.266 0.000 1.469 228 M HN 0.346 nan 8.290 nan 0.000 0.439 229 F N 3.176 123.019 119.950 -0.178 0.000 2.623 229 F HA 0.015 4.542 4.527 -0.000 0.000 0.381 229 F C 1.409 177.209 175.800 -0.000 0.000 1.081 229 F CA 0.711 58.750 58.000 0.065 0.000 1.293 229 F CB -0.110 38.924 39.000 0.056 0.000 1.006 229 F HN 0.676 nan 8.300 nan 0.000 0.578 230 T N 0.222 114.830 114.554 0.091 0.000 2.816 230 T HA 0.418 4.768 4.350 -0.000 0.000 0.282 230 T C 1.282 176.022 174.700 0.068 0.000 0.993 230 T CA -0.331 61.794 62.100 0.041 0.000 0.994 230 T CB 0.970 69.841 68.868 0.005 0.000 1.025 230 T HN 0.700 nan 8.240 nan 0.000 0.529 231 K N 0.364 120.789 120.400 0.042 0.000 2.152 231 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 231 K C 1.996 178.622 176.600 0.043 0.000 1.048 231 K CA 2.090 58.403 56.287 0.043 0.000 0.933 231 K CB -1.184 31.331 32.500 0.026 0.000 0.721 231 K HN 0.824 nan 8.250 nan 0.000 0.447 232 E N 0.419 120.635 120.200 0.027 0.000 2.033 232 E HA -0.040 4.310 4.350 -0.000 0.000 0.189 232 E C 2.036 178.652 176.600 0.027 0.000 0.979 232 E CA 1.199 57.609 56.400 0.017 0.000 0.802 232 E CB -0.123 29.575 29.700 -0.003 0.000 0.763 232 E HN 0.740 nan 8.360 nan 0.000 0.449 233 E N 0.314 120.517 120.200 0.006 0.000 2.273 233 E HA -0.180 4.170 4.350 -0.000 0.000 0.198 233 E C 1.806 178.519 176.600 0.189 0.000 1.002 233 E CA 0.580 56.977 56.400 -0.005 0.000 0.828 233 E CB -0.096 29.439 29.700 -0.274 0.000 0.747 233 E HN 0.230 nan 8.360 nan 0.000 0.491 234 L N 0.656 121.994 121.223 0.191 0.000 2.095 234 L HA -0.120 4.220 4.340 -0.000 0.000 0.204 234 L C 2.319 179.251 176.870 0.104 0.000 1.080 234 L CA 0.614 55.563 54.840 0.182 0.000 0.759 234 L CB -0.274 41.862 42.059 0.130 0.000 0.914 234 L HN 0.072 nan 8.230 nan 0.000 0.439 235 E N 0.694 120.937 120.200 0.072 0.000 2.058 235 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 235 E C 1.906 178.534 176.600 0.047 0.000 0.997 235 E CA 1.374 57.802 56.400 0.046 0.000 0.801 235 E CB -0.274 29.444 29.700 0.031 0.000 0.746 235 E HN 0.567 nan 8.360 nan 0.000 0.450 236 E N 0.436 120.668 120.200 0.053 0.000 2.085 236 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 236 E C 2.213 178.849 176.600 0.061 0.000 0.994 236 E CA 1.457 57.886 56.400 0.047 0.000 0.801 236 E CB 0.012 29.735 29.700 0.039 0.000 0.743 236 E HN 0.087 nan 8.360 nan 0.000 0.453 237 V N 0.951 120.920 119.914 0.092 0.000 2.599 237 V HA -0.119 4.001 4.120 -0.000 0.000 0.245 237 V C 2.155 178.276 176.094 0.046 0.000 1.046 237 V CA 0.894 63.241 62.300 0.079 0.000 1.065 237 V CB -0.236 31.650 31.823 0.104 0.000 0.703 237 V HN 0.233 nan 8.190 nan 0.000 0.464 238 I N 0.479 121.076 120.570 0.045 0.000 2.614 238 I HA -0.218 3.952 4.170 -0.000 0.000 0.258 238 I C 2.545 178.676 176.117 0.023 0.000 1.189 238 I CA 1.292 62.608 61.300 0.028 0.000 1.462 238 I CB -0.377 37.639 38.000 0.028 0.000 1.092 238 I HN 0.316 nan 8.210 nan 0.000 0.442 239 K N 1.135 121.551 120.400 0.026 0.000 2.173 239 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 239 K C 0.261 176.870 176.600 0.016 0.000 1.046 239 K CA 1.513 57.812 56.287 0.020 0.000 0.929 239 K CB -0.025 32.487 32.500 0.020 0.000 0.720 239 K HN 0.336 nan 8.250 nan 0.000 0.453 240 D N 1.440 121.850 120.400 0.018 0.000 2.894 240 D HA 0.124 4.764 4.640 -0.000 0.000 0.248 240 D C 0.580 176.887 176.300 0.011 0.000 1.291 240 D CA -0.123 53.885 54.000 0.014 0.000 0.840 240 D CB -0.117 40.692 40.800 0.015 0.000 1.044 240 D HN 0.208 nan 8.370 nan 0.000 0.484 241 I N 0.000 120.576 120.570 0.010 0.000 2.984 241 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 241 I CA 0.000 61.304 61.300 0.007 0.000 1.566 241 I CB 0.000 38.004 38.000 0.007 0.000 1.214 241 I HN 0.000 nan 8.210 nan 0.000 0.494