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_E 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 2.710 123.086 120.400 -0.040 0.000 2.549 9 D HA 0.735 5.374 4.640 -0.000 0.000 0.251 9 D C -0.083 176.200 176.300 -0.028 0.000 1.153 9 D CA -0.262 53.718 54.000 -0.034 0.000 0.861 9 D CB 1.203 41.991 40.800 -0.020 0.000 1.207 9 D HN 0.867 nan 8.370 nan 0.000 0.543 10 R N 1.536 122.016 120.500 -0.033 0.000 2.905 10 R HA 0.833 5.173 4.340 -0.000 0.000 0.260 10 R C 0.288 176.595 176.300 0.011 0.000 1.086 10 R CA -1.386 54.709 56.100 -0.009 0.000 0.978 10 R CB 0.492 30.780 30.300 -0.020 0.000 1.215 10 R HN 0.301 nan 8.270 nan 0.000 0.480 11 G N -0.356 108.466 108.800 0.036 0.000 2.594 11 G HA2 0.268 4.227 3.960 -0.000 0.000 0.243 11 G HA3 0.268 4.227 3.960 -0.000 0.000 0.243 11 G C 0.950 175.888 174.900 0.064 0.000 1.229 11 G CA -0.351 44.776 45.100 0.045 0.000 0.843 11 G HN 0.565 nan 8.290 nan 0.000 0.578 12 V N -1.157 118.807 119.914 0.083 0.000 3.141 12 V HA 0.013 4.133 4.120 -0.000 0.000 0.265 12 V C 1.195 177.424 176.094 0.224 0.000 1.126 12 V CA 1.278 63.658 62.300 0.134 0.000 1.141 12 V CB -0.340 31.584 31.823 0.167 0.000 0.743 12 V HN 0.567 nan 8.190 nan 0.000 0.492 13 N N 0.806 119.574 118.700 0.114 0.000 2.380 13 N HA 0.189 4.929 4.740 -0.000 0.000 0.255 13 N C -0.043 175.415 175.510 -0.088 0.000 1.158 13 N CA 0.116 53.158 53.050 -0.014 0.000 0.878 13 N CB 0.695 39.123 38.487 -0.099 0.000 1.138 13 N HN 0.482 nan 8.380 nan 0.000 0.509 14 T N 0.491 115.053 114.554 0.013 0.000 2.889 14 T HA 0.348 4.698 4.350 -0.000 0.000 0.291 14 T C 0.160 174.845 174.700 -0.024 0.000 0.995 14 T CA -0.053 62.101 62.100 0.089 0.000 1.092 14 T CB 0.834 69.849 68.868 0.244 0.000 0.954 14 T HN -0.043 nan 8.240 nan 0.000 0.506 15 F N 1.709 121.662 119.950 0.005 0.000 2.377 15 F HA 0.437 4.964 4.527 -0.000 0.000 0.328 15 F C 1.307 176.919 175.800 -0.314 0.000 1.094 15 F CA -0.593 57.301 58.000 -0.176 0.000 1.093 15 F CB 1.185 40.122 39.000 -0.104 0.000 1.214 15 F HN 0.568 nan 8.300 nan 0.000 0.518 16 S N 1.568 117.008 115.700 -0.433 0.000 2.693 16 S HA 0.394 4.864 4.470 -0.000 0.000 0.276 16 S C -2.129 172.421 174.600 -0.084 0.000 1.192 16 S CA -1.236 56.654 58.200 -0.518 0.000 0.994 16 S CB 1.509 64.227 63.200 -0.803 0.000 1.012 16 S HN 0.355 nan 8.310 nan 0.000 0.550 17 P HA -0.044 nan 4.420 nan 0.000 0.223 17 P C 0.537 177.828 177.300 -0.016 0.000 1.144 17 P CA 1.033 64.145 63.100 0.020 0.000 0.783 17 P CB -0.089 31.642 31.700 0.052 0.000 0.771 18 E N -1.362 118.819 120.200 -0.031 0.000 2.482 18 E HA 0.164 4.514 4.350 -0.000 0.000 0.196 18 E C 1.020 177.599 176.600 -0.035 0.000 1.047 18 E CA 0.435 56.818 56.400 -0.029 0.000 0.869 18 E CB -0.431 29.256 29.700 -0.023 0.000 0.836 18 E HN 0.114 nan 8.360 nan 0.000 0.520 19 G N 1.768 110.547 108.800 -0.034 0.000 2.291 19 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.271 19 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.271 19 G C -0.346 174.636 174.900 0.137 0.000 1.099 19 G CA -0.103 44.987 45.100 -0.017 0.000 0.919 19 G HN 0.127 nan 8.290 nan 0.000 0.496 20 R N -1.043 119.540 120.500 0.138 0.000 2.626 20 R HA 0.481 4.821 4.340 -0.000 0.000 0.274 20 R C 0.036 176.228 176.300 -0.180 0.000 1.031 20 R CA -1.055 55.063 56.100 0.031 0.000 0.898 20 R CB 1.479 31.745 30.300 -0.056 0.000 1.222 20 R HN 0.166 nan 8.270 nan 0.000 0.455 21 L N 4.021 125.097 121.223 -0.246 0.000 2.369 21 L HA 0.161 4.501 4.340 -0.000 0.000 0.279 21 L C 1.127 177.812 176.870 -0.308 0.000 1.108 21 L CA 0.010 54.624 54.840 -0.377 0.000 0.852 21 L CB 0.190 42.078 42.059 -0.286 0.000 1.169 21 L HN 0.687 nan 8.230 nan 0.000 0.452 22 F N 0.836 120.613 119.950 -0.289 0.000 2.045 22 F HA -0.338 4.189 4.527 -0.000 0.000 0.297 22 F C 2.466 177.798 175.800 -0.780 0.000 1.114 22 F CA 1.404 59.041 58.000 -0.606 0.000 1.207 22 F CB -0.155 38.487 39.000 -0.596 0.000 0.964 22 F HN 0.619 nan 8.300 nan 0.000 0.486 23 Q N 0.292 119.933 119.800 -0.265 0.000 2.045 23 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 23 Q C 2.574 178.475 176.000 -0.164 0.000 0.991 23 Q CA 1.742 57.400 55.803 -0.242 0.000 0.851 23 Q CB -1.174 27.379 28.738 -0.308 0.000 0.911 23 Q HN 0.332 nan 8.270 nan 0.000 0.418 24 V N 1.833 121.687 119.914 -0.100 0.000 2.469 24 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 24 V C 2.273 178.374 176.094 0.011 0.000 1.064 24 V CA 1.770 64.060 62.300 -0.016 0.000 1.066 24 V CB -0.454 31.400 31.823 0.051 0.000 0.667 24 V HN 0.309 nan 8.190 nan 0.000 0.461 25 E N -0.689 119.498 120.200 -0.021 0.000 2.072 25 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 25 E C 2.116 178.847 176.600 0.218 0.000 0.982 25 E CA 1.263 57.705 56.400 0.071 0.000 0.803 25 E CB -0.323 29.408 29.700 0.051 0.000 0.755 25 E HN 0.764 nan 8.360 nan 0.000 0.453 26 Y N 1.240 121.571 120.300 0.052 0.000 2.497 26 Y HA -0.162 4.388 4.550 -0.000 0.000 0.292 26 Y C 1.883 177.785 175.900 0.004 0.000 1.137 26 Y CA 0.653 58.772 58.100 0.031 0.000 1.285 26 Y CB 0.081 38.556 38.460 0.023 0.000 0.991 26 Y HN 0.163 nan 8.280 nan 0.000 0.556 27 D N -0.750 119.736 120.400 0.144 0.000 2.338 27 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 27 D C 1.717 178.064 176.300 0.079 0.000 0.997 27 D CA 0.415 54.460 54.000 0.076 0.000 0.880 27 D CB -0.477 40.338 40.800 0.025 0.000 0.980 27 D HN 0.085 nan 8.370 nan 0.000 0.509 28 I N 1.242 121.867 120.570 0.092 0.000 2.264 28 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 28 I C 2.051 178.216 176.117 0.081 0.000 1.111 28 I CA 1.177 62.530 61.300 0.089 0.000 1.382 28 I CB -0.723 37.333 38.000 0.093 0.000 1.060 28 I HN 0.109 nan 8.210 nan 0.000 0.418 29 E N 0.936 121.189 120.200 0.090 0.000 2.077 29 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 29 E C 2.328 178.954 176.600 0.044 0.000 0.989 29 E CA 1.431 57.870 56.400 0.065 0.000 0.800 29 E CB -0.190 29.549 29.700 0.064 0.000 0.746 29 E HN 0.468 nan 8.360 nan 0.000 0.452 30 A N 1.165 124.012 122.820 0.046 0.000 1.972 30 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 30 A C 2.290 179.893 177.584 0.031 0.000 1.169 30 A CA 1.011 53.066 52.037 0.030 0.000 0.635 30 A CB -0.657 18.361 19.000 0.030 0.000 0.810 30 A HN 0.194 nan 8.150 nan 0.000 0.446 31 I N -0.546 120.050 120.570 0.043 0.000 2.286 31 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 31 I C 2.065 178.203 176.117 0.035 0.000 1.115 31 I CA 1.444 62.770 61.300 0.042 0.000 1.392 31 I CB -0.289 37.746 38.000 0.059 0.000 1.065 31 I HN 0.278 nan 8.210 nan 0.000 0.418 32 K N 0.789 121.209 120.400 0.034 0.000 2.442 32 K HA -0.061 4.259 4.320 -0.000 0.000 0.198 32 K C 1.489 178.098 176.600 0.016 0.000 1.044 32 K CA 0.892 57.194 56.287 0.025 0.000 0.948 32 K CB -0.047 32.468 32.500 0.024 0.000 0.762 32 K HN 0.403 nan 8.250 nan 0.000 0.472 33 L N -0.363 120.869 121.223 0.015 0.000 2.640 33 L HA 0.168 4.508 4.340 -0.000 0.000 0.230 33 L C 1.148 178.023 176.870 0.008 0.000 1.123 33 L CA -0.575 54.270 54.840 0.008 0.000 0.900 33 L CB 0.258 42.320 42.059 0.005 0.000 1.146 33 L HN 0.048 nan 8.230 nan 0.000 0.484 34 G N -0.351 108.456 108.800 0.012 0.000 2.547 34 G HA2 0.385 4.345 3.960 -0.000 0.000 0.291 34 G HA3 0.385 4.345 3.960 -0.000 0.000 0.291 34 G C -0.137 174.768 174.900 0.007 0.000 1.211 34 G CA -0.261 44.845 45.100 0.009 0.000 0.950 34 G HN 0.043 nan 8.290 nan 0.000 0.504 35 S N -1.395 114.307 115.700 0.004 0.000 2.600 35 S HA 0.414 4.884 4.470 -0.000 0.000 0.265 35 S C 0.727 175.328 174.600 0.002 0.000 1.325 35 S CA -0.200 58.001 58.200 0.001 0.000 1.002 35 S CB 1.321 64.520 63.200 -0.001 0.000 0.921 35 S HN 0.835 nan 8.310 nan 0.000 0.554 36 T N -0.103 114.452 114.554 0.001 0.000 2.882 36 T HA 0.647 4.996 4.350 -0.000 0.000 0.287 36 T C -0.519 174.179 174.700 -0.003 0.000 0.992 36 T CA -0.572 61.529 62.100 0.001 0.000 1.076 36 T CB 0.561 69.428 68.868 -0.001 0.000 0.961 36 T HN 0.747 nan 8.240 nan 0.000 0.490 37 A N 4.568 127.387 122.820 -0.000 0.000 2.475 37 A HA 0.824 5.144 4.320 -0.000 0.000 0.301 37 A C -0.976 176.606 177.584 -0.002 0.000 1.059 37 A CA -0.888 51.146 52.037 -0.005 0.000 0.710 37 A CB 1.227 20.222 19.000 -0.008 0.000 1.288 37 A HN 0.885 nan 8.150 nan 0.000 0.408 38 I N 0.871 121.436 120.570 -0.009 0.000 2.608 38 I HA 0.657 4.827 4.170 -0.000 0.000 0.295 38 I C 0.371 176.484 176.117 -0.007 0.000 1.049 38 I CA -0.719 60.575 61.300 -0.009 0.000 1.063 38 I CB 2.678 40.669 38.000 -0.016 0.000 1.248 38 I HN 0.770 nan 8.210 nan 0.000 0.424 39 G N 6.156 114.955 108.800 -0.002 0.000 2.643 39 G HA2 0.810 4.770 3.960 -0.000 0.000 0.305 39 G HA3 0.810 4.770 3.960 -0.000 0.000 0.305 39 G C -1.170 173.732 174.900 0.002 0.000 1.387 39 G CA -0.368 44.737 45.100 0.009 0.000 0.982 39 G HN 0.449 nan 8.290 nan 0.000 0.501 40 I N 0.672 121.257 120.570 0.024 0.000 2.647 40 I HA 0.408 4.578 4.170 -0.000 0.000 0.295 40 I C -0.421 175.749 176.117 0.088 0.000 1.078 40 I CA -0.850 60.482 61.300 0.054 0.000 1.048 40 I CB 2.780 40.844 38.000 0.106 0.000 1.239 40 I HN 0.428 nan 8.210 nan 0.000 0.421 41 Q N 4.743 124.614 119.800 0.118 0.000 2.348 41 Q HA 0.508 4.848 4.340 -0.000 0.000 0.265 41 Q C -1.522 174.608 176.000 0.216 0.000 0.998 41 Q CA -0.347 55.534 55.803 0.130 0.000 0.831 41 Q CB 1.666 30.439 28.738 0.058 0.000 1.251 41 Q HN 0.728 nan 8.270 nan 0.000 0.456 42 T N 1.633 116.274 114.554 0.146 0.000 2.908 42 T HA 0.152 4.502 4.350 -0.000 0.000 0.290 42 T C 1.127 175.879 174.700 0.086 0.000 1.034 42 T CA -0.220 61.947 62.100 0.112 0.000 1.010 42 T CB 1.629 70.539 68.868 0.070 0.000 1.068 42 T HN 0.713 nan 8.240 nan 0.000 0.481 43 S N 0.709 116.448 115.700 0.066 0.000 2.493 43 S HA -0.118 4.352 4.470 -0.000 0.000 0.243 43 S C 0.937 175.569 174.600 0.052 0.000 0.991 43 S CA 0.986 59.220 58.200 0.057 0.000 0.957 43 S CB -0.416 62.809 63.200 0.040 0.000 0.756 43 S HN 0.783 nan 8.310 nan 0.000 0.521 44 E N 0.570 120.800 120.200 0.050 0.000 2.498 44 E HA 0.472 4.822 4.350 -0.000 0.000 0.203 44 E C 0.768 177.404 176.600 0.060 0.000 1.013 44 E CA 0.026 56.455 56.400 0.048 0.000 0.927 44 E CB 0.836 30.558 29.700 0.036 0.000 1.012 44 E HN 0.632 nan 8.360 nan 0.000 0.482 45 G N 0.012 108.855 108.800 0.072 0.000 2.369 45 G HA2 0.145 4.105 3.960 -0.000 0.000 0.293 45 G HA3 0.145 4.105 3.960 -0.000 0.000 0.293 45 G C -1.594 173.360 174.900 0.090 0.000 1.301 45 G CA -0.907 44.244 45.100 0.085 0.000 0.913 45 G HN -0.020 nan 8.290 nan 0.000 0.540 46 V N -0.505 119.467 119.914 0.097 0.000 2.876 46 V HA 0.734 4.854 4.120 -0.000 0.000 0.312 46 V C 0.417 176.556 176.094 0.075 0.000 1.085 46 V CA -0.155 62.201 62.300 0.093 0.000 0.945 46 V CB 1.406 33.296 31.823 0.112 0.000 1.017 46 V HN 1.828 nan 8.190 nan 0.000 0.428 47 C N 3.867 123.195 119.300 0.046 0.000 2.802 47 C HA 0.921 5.381 4.460 -0.000 0.000 0.307 47 C C -0.981 174.008 174.990 -0.003 0.000 1.222 47 C CA -0.875 58.141 59.018 -0.003 0.000 1.580 47 C CB 0.804 28.506 27.740 -0.063 0.000 2.119 47 C HN 0.825 nan 8.230 nan 0.000 0.479 48 L N 2.507 123.716 121.223 -0.023 0.000 2.410 48 L HA 0.829 5.169 4.340 -0.000 0.000 0.270 48 L C 0.047 176.887 176.870 -0.051 0.000 0.983 48 L CA -0.531 54.302 54.840 -0.012 0.000 0.822 48 L CB 1.683 43.763 42.059 0.034 0.000 1.285 48 L HN 1.070 nan 8.230 nan 0.000 0.409 49 A N 2.744 125.537 122.820 -0.046 0.000 2.422 49 A HA 0.869 5.189 4.320 -0.000 0.000 0.302 49 A C -1.479 176.086 177.584 -0.032 0.000 1.041 49 A CA -0.644 51.359 52.037 -0.056 0.000 0.708 49 A CB 2.392 21.347 19.000 -0.074 0.000 1.257 49 A HN 0.491 nan 8.150 nan 0.000 0.414 50 V N 2.034 121.932 119.914 -0.027 0.000 3.012 50 V HA 0.636 4.756 4.120 -0.000 0.000 0.307 50 V C -1.024 175.062 176.094 -0.013 0.000 1.166 50 V CA -0.660 61.630 62.300 -0.017 0.000 0.974 50 V CB 2.216 34.031 31.823 -0.014 0.000 1.040 50 V HN 1.123 nan 8.190 nan 0.000 0.428 51 E N 4.872 125.066 120.200 -0.010 0.000 2.194 51 E HA 0.376 4.726 4.350 -0.000 0.000 0.284 51 E C 0.236 176.833 176.600 -0.004 0.000 1.035 51 E CA -0.563 55.833 56.400 -0.006 0.000 0.836 51 E CB 1.437 31.134 29.700 -0.005 0.000 1.070 51 E HN 0.598 nan 8.360 nan 0.000 0.401 52 K N 2.462 122.861 120.400 -0.002 0.000 2.097 52 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 52 K C 0.488 177.088 176.600 -0.000 0.000 1.049 52 K CA 0.978 57.265 56.287 -0.000 0.000 0.933 52 K CB -0.274 32.227 32.500 0.002 0.000 0.717 52 K HN 0.695 nan 8.250 nan 0.000 0.442 53 R N 1.186 121.686 120.500 -0.000 0.000 3.125 53 R HA -0.145 4.195 4.340 -0.000 0.000 0.258 53 R C -0.952 175.349 176.300 0.000 0.000 0.968 53 R CA -0.153 55.947 56.100 -0.000 0.000 0.656 53 R CB -2.029 28.271 30.300 -0.000 0.000 1.251 53 R HN 0.189 nan 8.270 nan 0.000 0.428 54 I N 1.530 122.101 120.570 0.001 0.000 2.710 54 I HA -0.047 4.123 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 1.036 39.038 38.000 0.002 0.000 1.367 54 I HN 0.520 nan 8.210 nan 0.000 0.577 55 T N 0.301 114.855 114.554 0.001 0.000 3.085 55 T HA 0.224 4.574 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 -0.338 61.762 62.100 0.000 0.000 0.910 55 T CB 0.189 69.056 68.868 -0.000 0.000 1.059 55 T HN 0.564 nan 8.240 nan 0.000 0.542 56 S N 0.382 116.083 115.700 0.001 0.000 2.580 56 S HA 0.447 4.917 4.470 -0.000 0.000 0.281 56 S C -2.761 171.840 174.600 0.002 0.000 1.129 56 S CA -0.802 57.398 58.200 0.001 0.000 0.862 56 S CB 1.449 64.649 63.200 0.001 0.000 1.090 56 S HN -0.093 nan 8.310 nan 0.000 0.451 57 P HA 0.165 nan 4.420 nan 0.000 0.219 57 P C 1.111 178.412 177.300 0.002 0.000 1.150 57 P CA 0.627 63.728 63.100 0.002 0.000 0.814 57 P CB 0.076 31.777 31.700 0.002 0.000 0.787 58 L N -1.914 119.310 121.223 0.002 0.000 2.610 58 L HA 0.089 4.429 4.340 -0.000 0.000 0.232 58 L C 1.274 178.145 176.870 0.002 0.000 1.149 58 L CA 0.141 54.982 54.840 0.002 0.000 0.872 58 L CB -0.426 41.634 42.059 0.001 0.000 0.992 58 L HN 0.139 nan 8.230 nan 0.000 0.447 59 M N 0.747 120.349 119.600 0.002 0.000 2.129 59 M HA 0.223 4.703 4.480 -0.000 0.000 0.348 59 M C -0.327 175.975 176.300 0.003 0.000 1.116 59 M CA -0.592 54.709 55.300 0.002 0.000 1.022 59 M CB 1.085 33.686 32.600 0.002 0.000 1.599 59 M HN -0.106 nan 8.290 nan 0.000 0.449 60 E N 7.128 127.330 120.200 0.003 0.000 2.491 60 E HA 0.031 4.381 4.350 -0.000 0.000 0.250 60 E C -1.723 174.880 176.600 0.005 0.000 1.061 60 E CA -1.293 55.109 56.400 0.004 0.000 0.942 60 E CB 0.428 30.130 29.700 0.004 0.000 0.957 60 E HN 0.504 nan 8.360 nan 0.000 0.480 61 P HA -0.179 nan 4.420 nan 0.000 0.221 61 P C 1.066 178.370 177.300 0.007 0.000 1.145 61 P CA 1.108 64.212 63.100 0.006 0.000 0.795 61 P CB 0.362 32.067 31.700 0.007 0.000 0.775 62 S N 0.329 116.033 115.700 0.007 0.000 2.414 62 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 62 S C 1.814 176.418 174.600 0.007 0.000 1.022 62 S CA 0.902 59.108 58.200 0.008 0.000 0.958 62 S CB -1.449 61.755 63.200 0.008 0.000 0.797 62 S HN 0.284 nan 8.310 nan 0.000 0.493 63 S N 1.263 116.966 115.700 0.006 0.000 2.967 63 S HA 0.395 4.865 4.470 -0.000 0.000 0.254 63 S C 0.066 174.668 174.600 0.004 0.000 1.089 63 S CA -0.606 57.596 58.200 0.005 0.000 1.183 63 S CB -1.140 62.062 63.200 0.004 0.000 0.848 63 S HN 0.542 nan 8.310 nan 0.000 0.477 64 I N 2.105 122.678 120.570 0.005 0.000 2.595 64 I HA 0.227 4.397 4.170 -0.000 0.000 0.276 64 I C -0.696 175.424 176.117 0.005 0.000 1.109 64 I CA -0.363 60.939 61.300 0.004 0.000 1.084 64 I CB 1.394 39.396 38.000 0.003 0.000 1.206 64 I HN 0.442 nan 8.210 nan 0.000 0.486 65 E N 5.694 125.896 120.200 0.004 0.000 2.102 65 E HA 0.395 4.745 4.350 -0.000 0.000 0.263 65 E C -0.505 176.093 176.600 -0.003 0.000 0.894 65 E CA -0.797 55.607 56.400 0.006 0.000 0.746 65 E CB 1.670 31.377 29.700 0.012 0.000 1.129 65 E HN 0.417 nan 8.360 nan 0.000 0.416 66 K N 2.736 123.134 120.400 -0.003 0.000 2.374 66 K HA 0.303 4.623 4.320 -0.000 0.000 0.196 66 K C 0.083 176.671 176.600 -0.020 0.000 1.023 66 K CA 0.144 56.422 56.287 -0.016 0.000 1.103 66 K CB 0.455 32.947 32.500 -0.013 0.000 0.848 66 K HN 0.551 nan 8.250 nan 0.000 0.528 67 I N 1.893 122.467 120.570 0.008 0.000 2.466 67 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 67 I C -0.635 175.522 176.117 0.067 0.000 1.026 67 I CA -1.159 60.164 61.300 0.038 0.000 1.078 67 I CB 1.912 39.964 38.000 0.086 0.000 1.249 67 I HN -0.262 nan 8.210 nan 0.000 0.429 68 V N 1.893 121.809 119.914 0.002 0.000 3.130 68 V HA 0.575 4.695 4.120 -0.000 0.000 0.310 68 V C -0.603 175.290 176.094 -0.335 0.000 1.158 68 V CA -0.871 61.386 62.300 -0.071 0.000 1.029 68 V CB 1.994 33.759 31.823 -0.097 0.000 1.057 68 V HN 0.818 nan 8.190 nan 0.000 0.436 69 E N 1.016 120.916 120.200 -0.501 0.000 2.227 69 E HA 0.379 4.729 4.350 -0.000 0.000 0.282 69 E C -0.178 176.176 176.600 -0.410 0.000 1.015 69 E CA -0.748 55.132 56.400 -0.866 0.000 0.823 69 E CB 1.429 30.673 29.700 -0.761 0.000 1.081 69 E HN 0.657 nan 8.360 nan 0.000 0.396 70 I N 2.553 122.908 120.570 -0.358 0.000 2.810 70 I HA 0.177 4.347 4.170 -0.000 0.000 0.262 70 I C 0.497 176.519 176.117 -0.159 0.000 1.131 70 I CA 0.700 61.894 61.300 -0.177 0.000 1.453 70 I CB -0.545 37.401 38.000 -0.089 0.000 1.161 70 I HN 0.606 nan 8.210 nan 0.000 0.444 71 D N -1.749 118.531 120.400 -0.201 0.000 2.648 71 D HA 0.488 5.128 4.640 -0.000 0.000 0.244 71 D C 0.638 176.909 176.300 -0.048 0.000 1.244 71 D CA 0.131 54.078 54.000 -0.089 0.000 0.772 71 D CB 1.306 42.110 40.800 0.007 0.000 1.379 71 D HN -0.013 nan 8.370 nan 0.000 0.428 72 A N 1.040 123.901 122.820 0.069 0.000 2.023 72 A HA -0.250 4.070 4.320 -0.000 0.000 0.223 72 A C 1.558 179.276 177.584 0.223 0.000 1.180 72 A CA 2.394 54.516 52.037 0.142 0.000 0.659 72 A CB -0.978 18.095 19.000 0.122 0.000 0.817 72 A HN 0.674 nan 8.150 nan 0.000 0.466 73 H N -2.322 116.780 119.070 0.054 0.000 2.520 73 H HA 0.573 5.129 4.556 -0.000 0.000 0.284 73 H C -0.185 175.196 175.328 0.089 0.000 1.037 73 H CA -0.481 55.618 56.048 0.085 0.000 1.168 73 H CB -0.473 29.326 29.762 0.061 0.000 1.497 73 H HN 0.424 nan 8.280 nan 0.000 0.547 74 I N 0.736 121.167 120.570 -0.232 0.000 2.610 74 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 74 I C -0.110 175.880 176.117 -0.212 0.000 1.163 74 I CA -0.992 60.179 61.300 -0.214 0.000 1.044 74 I CB 2.520 40.304 38.000 -0.360 0.000 1.251 74 I HN 0.195 nan 8.210 nan 0.000 0.424 75 G N 3.287 112.055 108.800 -0.053 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 -1.686 173.181 174.900 -0.055 0.000 1.210 75 G CA -0.612 44.398 45.100 -0.150 0.000 0.969 75 G HN 0.697 nan 8.290 nan 0.000 0.484 76 C N 0.379 119.596 119.300 -0.139 0.000 2.701 76 C HA 0.846 5.306 4.460 -0.000 0.000 0.336 76 C C -0.038 174.829 174.990 -0.205 0.000 1.123 76 C CA -0.045 58.800 59.018 -0.289 0.000 1.326 76 C CB 0.347 27.750 27.740 -0.561 0.000 1.833 76 C HN 1.224 nan 8.230 nan 0.000 0.473 77 A N 7.621 130.323 122.820 -0.197 0.000 2.337 77 A HA 0.926 5.246 4.320 -0.000 0.000 0.329 77 A C -0.363 177.130 177.584 -0.152 0.000 1.146 77 A CA -0.517 51.450 52.037 -0.118 0.000 0.800 77 A CB 1.140 20.107 19.000 -0.055 0.000 1.220 77 A HN 1.296 nan 8.150 nan 0.000 0.472 78 M N 0.351 119.887 119.600 -0.108 0.000 2.755 78 M HA 0.880 5.360 4.480 -0.000 0.000 0.298 78 M C -0.675 175.596 176.300 -0.048 0.000 1.251 78 M CA -0.603 54.639 55.300 -0.097 0.000 0.817 78 M CB 1.757 34.295 32.600 -0.103 0.000 1.760 78 M HN 0.793 nan 8.290 nan 0.000 0.473 79 S N -0.663 115.017 115.700 -0.033 0.000 2.542 79 S HA 0.797 5.267 4.470 -0.000 0.000 0.276 79 S C -0.547 174.054 174.600 0.003 0.000 1.148 79 S CA 0.650 58.844 58.200 -0.009 0.000 0.886 79 S CB 1.418 64.620 63.200 0.003 0.000 1.109 79 S HN 1.914 nan 8.310 nan 0.000 0.458 80 G N 2.541 111.346 108.800 0.008 0.000 2.337 80 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.197 80 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.197 80 G C -1.225 173.686 174.900 0.017 0.000 1.238 80 G CA -0.527 44.583 45.100 0.018 0.000 1.119 80 G HN 1.172 nan 8.290 nan 0.000 0.514 81 L N 2.252 123.490 121.223 0.026 0.000 2.574 81 L HA 0.123 4.463 4.340 -0.000 0.000 0.281 81 L C 2.029 178.918 176.870 0.031 0.000 1.212 81 L CA -0.673 54.183 54.840 0.027 0.000 1.082 81 L CB -0.261 41.818 42.059 0.033 0.000 1.362 81 L HN 0.413 nan 8.230 nan 0.000 0.451 82 I N 1.974 122.554 120.570 0.016 0.000 2.315 82 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 82 I C 2.652 178.780 176.117 0.018 0.000 1.125 82 I CA 1.560 62.866 61.300 0.009 0.000 1.392 82 I CB -1.103 36.897 38.000 0.001 0.000 1.065 82 I HN 0.685 nan 8.210 nan 0.000 0.424 83 A N 0.759 123.594 122.820 0.026 0.000 1.917 83 A HA -0.251 4.068 4.320 -0.000 0.000 0.219 83 A C 2.009 179.630 177.584 0.062 0.000 1.182 83 A CA 2.216 54.273 52.037 0.033 0.000 0.633 83 A CB -0.682 18.335 19.000 0.029 0.000 0.819 83 A HN 0.347 nan 8.150 nan 0.000 0.448 84 D N -0.141 120.316 120.400 0.094 0.000 2.117 84 D HA -0.014 4.626 4.640 -0.000 0.000 0.197 84 D C 2.186 178.568 176.300 0.138 0.000 0.987 84 D CA 1.510 55.631 54.000 0.202 0.000 0.829 84 D CB -0.405 40.555 40.800 0.267 0.000 0.961 84 D HN 0.427 nan 8.370 nan 0.000 0.460 85 A N 0.728 123.573 122.820 0.041 0.000 2.076 85 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 85 A C 2.249 179.799 177.584 -0.057 0.000 1.160 85 A CA 2.481 54.490 52.037 -0.046 0.000 0.653 85 A CB -0.867 18.101 19.000 -0.053 0.000 0.801 85 A HN 0.294 nan 8.150 nan 0.000 0.455 86 K N -0.742 119.649 120.400 -0.014 0.000 2.020 86 K HA -0.210 4.110 4.320 -0.000 0.000 0.212 86 K C 2.078 178.663 176.600 -0.026 0.000 1.050 86 K CA 2.601 58.879 56.287 -0.015 0.000 0.929 86 K CB -2.028 30.477 32.500 0.009 0.000 0.714 86 K HN 0.583 nan 8.250 nan 0.000 0.443 87 T N 1.480 116.030 114.554 -0.006 0.000 2.652 87 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 87 T C 2.138 176.769 174.700 -0.115 0.000 1.039 87 T CA 1.535 63.626 62.100 -0.016 0.000 1.153 87 T CB -0.371 68.555 68.868 0.097 0.000 0.863 87 T HN 0.367 nan 8.240 nan 0.000 0.428 88 L N 0.438 121.509 121.223 -0.253 0.000 2.042 88 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 88 L C 2.609 179.408 176.870 -0.117 0.000 1.076 88 L CA 0.855 55.528 54.840 -0.278 0.000 0.749 88 L CB -0.735 41.090 42.059 -0.392 0.000 0.893 88 L HN 0.217 nan 8.230 nan 0.000 0.432 89 I N 0.186 120.700 120.570 -0.093 0.000 2.208 89 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 89 I C 2.179 178.273 176.117 -0.039 0.000 1.097 89 I CA 1.748 63.015 61.300 -0.054 0.000 1.363 89 I CB -0.957 37.000 38.000 -0.072 0.000 1.051 89 I HN 0.319 nan 8.210 nan 0.000 0.413 90 D N 0.749 121.123 120.400 -0.043 0.000 2.097 90 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 90 D C 2.258 178.542 176.300 -0.028 0.000 0.984 90 D CA 1.012 54.994 54.000 -0.030 0.000 0.826 90 D CB 0.051 40.838 40.800 -0.020 0.000 0.973 90 D HN -0.063 nan 8.370 nan 0.000 0.460 91 K N 0.343 120.720 120.400 -0.038 0.000 2.113 91 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 91 K C 1.846 178.422 176.600 -0.041 0.000 1.047 91 K CA 1.190 57.454 56.287 -0.038 0.000 0.928 91 K CB -0.342 32.123 32.500 -0.059 0.000 0.716 91 K HN 0.182 nan 8.250 nan 0.000 0.446 92 A N 1.078 123.874 122.820 -0.040 0.000 1.873 92 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 92 A C 2.240 179.805 177.584 -0.032 0.000 1.186 92 A CA 1.363 53.373 52.037 -0.044 0.000 0.616 92 A CB -0.406 18.614 19.000 0.035 0.000 0.823 92 A HN 0.326 nan 8.150 nan 0.000 0.442 93 R N -0.730 119.757 120.500 -0.021 0.000 2.081 93 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 93 R C 2.017 178.321 176.300 0.006 0.000 1.131 93 R CA 1.453 57.541 56.100 -0.019 0.000 0.960 93 R CB -0.564 29.719 30.300 -0.029 0.000 0.856 93 R HN 0.367 nan 8.270 nan 0.000 0.436 94 V N 1.210 121.127 119.914 0.005 0.000 2.407 94 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 94 V C 2.255 178.377 176.094 0.045 0.000 1.055 94 V CA 1.650 63.964 62.300 0.022 0.000 1.049 94 V CB -0.370 31.457 31.823 0.007 0.000 0.662 94 V HN 0.272 nan 8.190 nan 0.000 0.455 95 E N 0.545 120.761 120.200 0.026 0.000 2.051 95 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 95 E C 2.508 179.169 176.600 0.102 0.000 0.991 95 E CA 2.007 58.433 56.400 0.044 0.000 0.799 95 E CB -0.680 29.010 29.700 -0.017 0.000 0.748 95 E HN 0.817 nan 8.360 nan 0.000 0.449 96 T N -0.503 114.094 114.554 0.073 0.000 2.833 96 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 96 T C 1.686 176.537 174.700 0.252 0.000 1.054 96 T CA 0.971 63.147 62.100 0.127 0.000 1.135 96 T CB 0.004 68.916 68.868 0.073 0.000 0.869 96 T HN -0.049 nan 8.240 nan 0.000 0.466 97 Q N 1.062 120.995 119.800 0.221 0.000 2.187 97 Q HA 0.113 4.453 4.340 -0.000 0.000 0.199 97 Q C 2.249 178.493 176.000 0.407 0.000 0.957 97 Q CA 0.809 56.809 55.803 0.329 0.000 0.857 97 Q CB -0.504 28.362 28.738 0.214 0.000 0.929 97 Q HN 0.568 nan 8.270 nan 0.000 0.453 98 N N 0.383 119.243 118.700 0.267 0.000 2.166 98 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 98 N C 1.660 177.336 175.510 0.277 0.000 1.019 98 N CA 0.925 54.104 53.050 0.216 0.000 0.856 98 N CB -0.362 38.198 38.487 0.122 0.000 0.993 98 N HN 0.397 nan 8.380 nan 0.000 0.426 99 H N -0.990 118.232 119.070 0.254 0.000 2.357 99 H HA -0.133 4.422 4.556 -0.000 0.000 0.301 99 H C 1.880 177.406 175.328 0.330 0.000 1.082 99 H CA 1.439 57.690 56.048 0.337 0.000 1.342 99 H CB -0.250 29.670 29.762 0.264 0.000 1.389 99 H HN 0.339 nan 8.280 nan 0.000 0.511 100 W N 0.839 122.333 121.300 0.325 0.000 2.388 100 W HA -0.201 4.459 4.660 0.000 0.000 0.294 100 W C 2.188 178.775 176.519 0.112 0.000 1.212 100 W CA 1.568 59.041 57.345 0.213 0.000 1.271 100 W CB -0.989 28.571 29.460 0.167 0.000 1.126 100 W HN 0.108 nan 8.180 nan 0.000 0.535 101 F N 1.318 121.169 119.950 -0.165 0.000 2.051 101 F HA -0.223 4.304 4.527 -0.000 0.000 0.296 101 F C 2.419 177.912 175.800 -0.511 0.000 1.122 101 F CA 2.982 60.695 58.000 -0.478 0.000 1.201 101 F CB -0.881 38.049 39.000 -0.116 0.000 0.978 101 F HN -0.253 nan 8.300 nan 0.000 0.472 102 T N -0.792 113.628 114.554 -0.224 0.000 2.701 102 T HA -0.210 4.139 4.350 -0.000 0.000 0.263 102 T C 1.362 175.617 174.700 -0.741 0.000 1.040 102 T CA 2.020 63.806 62.100 -0.523 0.000 1.147 102 T CB -0.579 67.851 68.868 -0.731 0.000 0.865 102 T HN 0.377 nan 8.240 nan 0.000 0.426 103 Y N 0.493 120.585 120.300 -0.347 0.000 2.449 103 Y HA 0.351 4.901 4.550 -0.000 0.000 0.254 103 Y C 0.957 176.695 175.900 -0.270 0.000 1.140 103 Y CA -0.751 57.164 58.100 -0.307 0.000 1.272 103 Y CB -0.226 38.019 38.460 -0.359 0.000 1.114 103 Y HN 0.121 nan 8.280 nan 0.000 0.525 104 N N 2.357 120.877 118.700 -0.300 0.000 2.642 104 N HA -0.244 4.496 4.740 -0.000 0.000 0.269 104 N C -0.921 174.591 175.510 0.004 0.000 1.073 104 N CA 1.357 54.198 53.050 -0.348 0.000 0.748 104 N CB -0.861 37.428 38.487 -0.330 0.000 0.894 104 N HN 0.750 nan 8.380 nan 0.000 0.548 105 E N -2.203 118.111 120.200 0.189 0.000 2.389 105 E HA 0.308 4.658 4.350 -0.000 0.000 0.281 105 E C -0.755 176.035 176.600 0.316 0.000 1.111 105 E CA -0.673 55.864 56.400 0.229 0.000 0.869 105 E CB 0.060 29.863 29.700 0.170 0.000 1.259 105 E HN 0.224 nan 8.360 nan 0.000 0.434 106 T N -0.288 114.348 114.554 0.137 0.000 2.899 106 T HA 0.393 4.743 4.350 -0.000 0.000 0.295 106 T C 0.429 175.113 174.700 -0.025 0.000 1.033 106 T CA -0.691 61.414 62.100 0.008 0.000 1.084 106 T CB 0.763 69.350 68.868 -0.469 0.000 0.979 106 T HN 0.531 nan 8.240 nan 0.000 0.532 107 M N 3.248 122.827 119.600 -0.036 0.000 2.216 107 M HA 0.264 4.744 4.480 -0.000 0.000 0.356 107 M C 0.776 177.059 176.300 -0.027 0.000 1.205 107 M CA -0.657 54.460 55.300 -0.305 0.000 1.122 107 M CB 1.168 33.540 32.600 -0.380 0.000 1.571 107 M HN 1.082 nan 8.290 nan 0.000 0.464 108 T N 0.881 115.361 114.554 -0.123 0.000 2.855 108 T HA 0.107 4.457 4.350 -0.000 0.000 0.314 108 T C 1.102 175.736 174.700 -0.109 0.000 1.077 108 T CA -0.916 61.160 62.100 -0.041 0.000 1.095 108 T CB 0.562 69.394 68.868 -0.060 0.000 0.987 108 T HN 0.516 nan 8.240 nan 0.000 0.546 109 V N 1.262 121.135 119.914 -0.069 0.000 2.515 109 V HA -0.092 4.028 4.120 -0.000 0.000 0.250 109 V C 2.753 178.561 176.094 -0.476 0.000 1.058 109 V CA 2.153 64.351 62.300 -0.170 0.000 1.064 109 V CB -1.168 30.688 31.823 0.055 0.000 0.675 109 V HN 1.065 nan 8.190 nan 0.000 0.461 110 E N 0.376 120.283 120.200 -0.488 0.000 2.047 110 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 110 E C 2.339 178.603 176.600 -0.560 0.000 0.987 110 E CA 1.466 57.388 56.400 -0.797 0.000 0.799 110 E CB -0.120 29.372 29.700 -0.345 0.000 0.752 110 E HN 0.535 nan 8.360 nan 0.000 0.449 111 S N -0.144 115.339 115.700 -0.361 0.000 2.382 111 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 111 S C 1.959 176.315 174.600 -0.408 0.000 1.027 111 S CA 1.092 59.103 58.200 -0.316 0.000 0.991 111 S CB -0.097 62.960 63.200 -0.238 0.000 0.823 111 S HN 0.167 nan 8.310 nan 0.000 0.469 112 V N 1.546 121.181 119.914 -0.466 0.000 2.261 112 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 112 V C 2.520 178.138 176.094 -0.793 0.000 1.047 112 V CA 2.149 64.128 62.300 -0.534 0.000 1.015 112 V CB -1.444 30.065 31.823 -0.524 0.000 0.642 112 V HN 0.486 nan 8.190 nan 0.000 0.446 113 T N -0.395 113.538 114.554 -1.035 0.000 2.720 113 T HA -0.331 4.019 4.350 -0.000 0.000 0.268 113 T C 1.911 175.972 174.700 -1.066 0.000 1.037 113 T CA 2.136 63.516 62.100 -1.200 0.000 1.144 113 T CB -0.289 67.975 68.868 -1.007 0.000 0.864 113 T HN 0.613 nan 8.240 nan 0.000 0.444 114 Q N 0.761 119.906 119.800 -1.092 0.000 2.050 114 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 114 Q C 2.511 178.212 176.000 -0.499 0.000 0.980 114 Q CA 1.567 56.798 55.803 -0.954 0.000 0.840 114 Q CB -0.370 28.056 28.738 -0.520 0.000 0.898 114 Q HN 0.526 nan 8.270 nan 0.000 0.424 115 A N 0.185 122.766 122.820 -0.397 0.000 1.892 115 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 115 A C 2.224 179.670 177.584 -0.230 0.000 1.188 115 A CA 1.879 53.769 52.037 -0.244 0.000 0.631 115 A CB -0.919 17.958 19.000 -0.206 0.000 0.822 115 A HN 0.336 nan 8.150 nan 0.000 0.447 116 V N -0.394 119.333 119.914 -0.312 0.000 2.407 116 V HA -0.194 3.925 4.120 -0.000 0.000 0.248 116 V C 2.604 178.593 176.094 -0.174 0.000 1.055 116 V CA 2.175 64.341 62.300 -0.223 0.000 1.049 116 V CB -0.925 30.776 31.823 -0.205 0.000 0.662 116 V HN 0.519 nan 8.190 nan 0.000 0.455 117 S N 0.660 116.215 115.700 -0.242 0.000 2.442 117 S HA -0.133 4.337 4.470 -0.000 0.000 0.236 117 S C 1.761 176.350 174.600 -0.018 0.000 1.007 117 S CA 0.921 59.055 58.200 -0.111 0.000 0.965 117 S CB -0.443 62.671 63.200 -0.143 0.000 0.773 117 S HN 0.630 nan 8.310 nan 0.000 0.504 118 N N 1.499 120.170 118.700 -0.048 0.000 2.512 118 N HA 0.062 4.802 4.740 -0.000 0.000 0.183 118 N C 0.973 176.503 175.510 0.034 0.000 1.073 118 N CA 0.530 53.582 53.050 0.002 0.000 0.911 118 N CB -0.226 38.253 38.487 -0.015 0.000 0.964 118 N HN 0.432 nan 8.380 nan 0.000 0.447 119 L N 0.045 121.292 121.223 0.040 0.000 2.612 119 L HA 0.222 4.562 4.340 -0.000 0.000 0.230 119 L C 1.980 178.971 176.870 0.202 0.000 1.140 119 L CA -0.315 54.595 54.840 0.116 0.000 0.896 119 L CB -0.417 41.702 42.059 0.099 0.000 1.065 119 L HN -0.028 nan 8.230 nan 0.000 0.447 120 A N 1.612 124.520 122.820 0.146 0.000 2.292 120 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 120 A C 1.531 179.264 177.584 0.248 0.000 1.339 120 A CA 1.715 53.861 52.037 0.182 0.000 0.895 120 A CB -0.858 18.221 19.000 0.131 0.000 0.795 120 A HN 0.422 nan 8.150 nan 0.000 0.529 121 L N -0.148 121.162 121.223 0.145 0.000 2.978 121 L HA 0.148 4.488 4.340 -0.000 0.000 0.239 121 L C 0.172 176.948 176.870 -0.156 0.000 1.293 121 L CA -0.316 54.554 54.840 0.050 0.000 1.085 121 L CB 0.102 42.108 42.059 -0.088 0.000 1.432 121 L HN 0.372 nan 8.230 nan 0.000 0.512 122 Q N 1.886 121.724 119.800 0.063 0.000 2.945 122 Q HA 0.190 4.530 4.340 -0.000 0.000 0.323 122 Q C -0.527 175.510 176.000 0.063 0.000 1.188 122 Q CA 0.120 55.935 55.803 0.021 0.000 0.929 122 Q CB -0.461 28.335 28.738 0.096 0.000 1.531 122 Q HN 0.400 nan 8.270 nan 0.000 0.444 123 F N -2.809 117.127 119.950 -0.023 0.000 2.588 123 F HA 0.918 5.445 4.527 0.000 0.000 0.314 123 F C 0.149 175.921 175.800 -0.047 0.000 1.069 123 F CA -1.198 56.770 58.000 -0.054 0.000 0.931 123 F CB 1.612 40.555 39.000 -0.095 0.000 1.260 123 F HN 0.007 nan 8.300 nan 0.000 0.465 124 G N 1.417 110.295 108.800 0.130 0.000 2.338 124 G HA2 0.389 4.349 3.960 -0.000 0.000 0.295 124 G HA3 0.389 4.349 3.960 -0.000 0.000 0.295 124 G C -1.424 173.510 174.900 0.055 0.000 1.461 124 G CA -0.675 44.452 45.100 0.045 0.000 0.817 124 G HN 0.740 nan 8.290 nan 0.000 0.556 125 E N -0.228 119.993 120.200 0.036 0.000 2.933 125 E HA 0.274 4.624 4.350 -0.000 0.000 0.301 125 E C 0.118 176.725 176.600 0.012 0.000 0.836 125 E CA -0.457 55.959 56.400 0.026 0.000 1.213 125 E CB 0.039 29.756 29.700 0.028 0.000 2.349 125 E HN 0.435 nan 8.360 nan 0.000 0.558 126 E N 1.402 121.607 120.200 0.009 0.000 2.485 126 E HA -0.104 4.246 4.350 -0.000 0.000 0.266 126 E C -0.611 175.989 176.600 -0.001 0.000 1.137 126 E CA 0.664 57.067 56.400 0.005 0.000 1.010 126 E CB 0.055 29.759 29.700 0.006 0.000 0.986 126 E HN 0.188 nan 8.360 nan 0.000 0.460 127 D N -1.368 119.031 120.400 -0.001 0.000 2.811 127 D HA -0.235 4.405 4.640 -0.000 0.000 0.231 127 D C -0.809 175.487 176.300 -0.006 0.000 1.157 127 D CA 1.393 55.391 54.000 -0.004 0.000 0.716 127 D CB -1.123 39.673 40.800 -0.007 0.000 1.077 127 D HN 0.407 nan 8.370 nan 0.000 0.428 128 A N -0.138 122.681 122.820 -0.002 0.000 2.384 128 A HA 0.544 4.864 4.320 -0.000 0.000 0.312 128 A C 0.272 177.858 177.584 0.003 0.000 1.113 128 A CA -0.767 51.269 52.037 -0.001 0.000 0.779 128 A CB 1.632 20.633 19.000 0.002 0.000 1.307 128 A HN -0.044 nan 8.150 nan 0.000 0.436 129 D N 1.296 121.699 120.400 0.004 0.000 2.393 129 D HA 0.185 4.825 4.640 -0.000 0.000 0.246 129 D C -1.197 175.108 176.300 0.008 0.000 1.275 129 D CA -0.595 53.408 54.000 0.006 0.000 0.979 129 D CB 0.291 41.096 40.800 0.008 0.000 1.101 129 D HN 0.387 nan 8.370 nan 0.000 0.505 130 P HA -0.005 nan 4.420 nan 0.000 0.217 130 P C 0.865 178.171 177.300 0.009 0.000 1.154 130 P CA 0.670 63.774 63.100 0.007 0.000 0.841 130 P CB 0.117 31.821 31.700 0.006 0.000 0.790 131 G N 0.388 109.195 108.800 0.012 0.000 3.581 131 G HA2 0.436 4.396 3.960 -0.000 0.000 0.255 131 G HA3 0.436 4.396 3.960 -0.000 0.000 0.255 131 G C 0.086 174.999 174.900 0.023 0.000 1.121 131 G CA -0.015 45.094 45.100 0.017 0.000 1.739 131 G HN 0.487 nan 8.290 nan 0.000 0.646 132 A N 1.634 124.466 122.820 0.020 0.000 2.337 132 A HA 0.765 5.085 4.320 -0.000 0.000 0.329 132 A C 0.429 178.025 177.584 0.020 0.000 1.146 132 A CA -0.749 51.303 52.037 0.026 0.000 0.800 132 A CB 1.037 20.050 19.000 0.022 0.000 1.220 132 A HN 0.275 nan 8.150 nan 0.000 0.472 133 M N 1.756 121.371 119.600 0.025 0.000 2.252 133 M HA 0.080 4.560 4.480 -0.000 0.000 0.321 133 M C 1.184 177.495 176.300 0.020 0.000 1.070 133 M CA 0.635 55.924 55.300 -0.019 0.000 1.143 133 M CB 0.270 32.837 32.600 -0.055 0.000 1.498 133 M HN 0.922 nan 8.290 nan 0.000 0.445 134 S N 0.793 116.473 115.700 -0.033 0.000 2.603 134 S HA 0.339 4.808 4.470 -0.000 0.000 0.232 134 S C 0.156 174.713 174.600 -0.072 0.000 1.016 134 S CA -0.666 57.532 58.200 -0.003 0.000 0.976 134 S CB 0.440 63.623 63.200 -0.029 0.000 0.921 134 S HN 0.807 nan 8.310 nan 0.000 0.516 135 R N -0.966 119.398 120.500 -0.225 0.000 2.709 135 R HA 0.616 4.956 4.340 -0.000 0.000 0.270 135 R C -3.683 172.219 176.300 -0.664 0.000 1.038 135 R CA -1.676 54.103 56.100 -0.535 0.000 0.872 135 R CB -0.549 29.542 30.300 -0.349 0.000 1.259 135 R HN -0.086 nan 8.270 nan 0.000 0.473 136 P HA 0.141 nan 4.420 nan 0.000 0.275 136 P C -1.023 176.040 177.300 -0.394 0.000 1.270 136 P CA -0.272 62.538 63.100 -0.483 0.000 0.791 136 P CB 0.291 31.778 31.700 -0.355 0.000 1.089 137 F N -0.755 119.166 119.950 -0.049 0.000 2.408 137 F HA 0.409 4.936 4.527 -0.000 0.000 0.344 137 F C 1.495 177.280 175.800 -0.025 0.000 1.112 137 F CA -0.184 57.800 58.000 -0.027 0.000 1.096 137 F CB 0.528 39.527 39.000 -0.002 0.000 1.129 137 F HN 0.209 nan 8.300 nan 0.000 0.486 138 G N 3.247 112.122 108.800 0.126 0.000 3.343 138 G HA2 0.465 4.425 3.960 -0.000 0.000 0.264 138 G HA3 0.465 4.425 3.960 -0.000 0.000 0.264 138 G C -0.809 174.142 174.900 0.085 0.000 0.884 138 G CA -0.099 45.048 45.100 0.079 0.000 1.916 138 G HN 0.433 nan 8.290 nan 0.000 0.618 139 V N -0.081 119.891 119.914 0.098 0.000 3.007 139 V HA 0.852 4.971 4.120 -0.000 0.000 0.311 139 V C -0.193 175.913 176.094 0.021 0.000 1.120 139 V CA -0.911 61.418 62.300 0.049 0.000 0.980 139 V CB 2.030 33.870 31.823 0.029 0.000 1.033 139 V HN 0.676 nan 8.190 nan 0.000 0.429 140 A N 3.766 126.579 122.820 -0.011 0.000 2.386 140 A HA 0.980 5.300 4.320 -0.000 0.000 0.311 140 A C -1.327 176.196 177.584 -0.102 0.000 1.068 140 A CA -0.505 51.504 52.037 -0.047 0.000 0.743 140 A CB 1.321 20.339 19.000 0.030 0.000 1.258 140 A HN 0.740 nan 8.150 nan 0.000 0.429 141 L N 1.318 122.433 121.223 -0.180 0.000 2.350 141 L HA 0.626 4.966 4.340 -0.000 0.000 0.260 141 L C -1.164 175.585 176.870 -0.201 0.000 1.015 141 L CA -0.630 54.070 54.840 -0.234 0.000 0.821 141 L CB 2.268 44.131 42.059 -0.327 0.000 1.370 141 L HN 0.609 nan 8.230 nan 0.000 0.416 142 L N 1.907 122.976 121.223 -0.257 0.000 2.406 142 L HA 0.458 4.798 4.340 -0.000 0.000 0.270 142 L C -1.311 175.432 176.870 -0.211 0.000 0.982 142 L CA -0.171 54.613 54.840 -0.094 0.000 0.843 142 L CB 1.619 43.672 42.059 -0.009 0.000 1.225 142 L HN 0.340 nan 8.230 nan 0.000 0.412 143 F N 1.557 121.555 119.950 0.080 0.000 2.391 143 F HA 0.581 5.108 4.527 -0.000 0.000 0.359 143 F C 1.005 176.872 175.800 0.111 0.000 1.122 143 F CA -0.438 57.594 58.000 0.054 0.000 1.120 143 F CB 1.715 40.721 39.000 0.010 0.000 1.142 143 F HN 0.375 nan 8.300 nan 0.000 0.483 144 G N 1.454 110.380 108.800 0.211 0.000 2.461 144 G HA2 0.680 4.640 3.960 -0.000 0.000 0.323 144 G HA3 0.680 4.640 3.960 -0.000 0.000 0.323 144 G C -0.610 174.396 174.900 0.176 0.000 1.229 144 G CA -0.668 44.547 45.100 0.192 0.000 0.941 144 G HN 0.967 nan 8.290 nan 0.000 0.477 145 G N -1.069 107.834 108.800 0.172 0.000 2.488 145 G HA2 0.621 4.581 3.960 -0.000 0.000 0.301 145 G HA3 0.621 4.581 3.960 -0.000 0.000 0.301 145 G C -1.842 173.155 174.900 0.163 0.000 1.339 145 G CA -0.309 44.876 45.100 0.141 0.000 0.803 145 G HN 1.200 nan 8.290 nan 0.000 0.482 146 V N 1.038 121.062 119.914 0.184 0.000 2.638 146 V HA 0.764 4.884 4.120 -0.000 0.000 0.306 146 V C -0.784 175.443 176.094 0.221 0.000 1.052 146 V CA -0.471 61.938 62.300 0.183 0.000 0.885 146 V CB 1.509 33.426 31.823 0.157 0.000 0.999 146 V HN 1.210 nan 8.190 nan 0.000 0.424 147 D N 0.952 121.453 120.400 0.168 0.000 2.812 147 D HA 0.296 4.936 4.640 -0.000 0.000 0.318 147 D C 0.792 177.144 176.300 0.087 0.000 1.234 147 D CA -0.221 53.860 54.000 0.135 0.000 0.989 147 D CB 0.662 41.552 40.800 0.150 0.000 1.442 147 D HN 0.489 nan 8.370 nan 0.000 0.537 148 E N -0.178 120.057 120.200 0.059 0.000 2.301 148 E HA -0.256 4.094 4.350 -0.000 0.000 0.202 148 E C 0.835 177.469 176.600 0.057 0.000 1.017 148 E CA 1.184 57.612 56.400 0.047 0.000 0.831 148 E CB -0.395 29.325 29.700 0.034 0.000 0.742 148 E HN 0.324 nan 8.360 nan 0.000 0.491 149 K N 0.908 121.352 120.400 0.074 0.000 2.446 149 K HA 0.216 4.536 4.320 -0.000 0.000 0.203 149 K C 0.496 177.147 176.600 0.084 0.000 1.027 149 K CA 0.285 56.619 56.287 0.078 0.000 1.166 149 K CB 0.780 33.336 32.500 0.093 0.000 0.869 149 K HN 0.279 nan 8.250 nan 0.000 0.504 150 G N 2.196 111.046 108.800 0.084 0.000 2.660 150 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 150 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 150 G C -2.959 172.004 174.900 0.106 0.000 1.345 150 G CA -1.159 43.992 45.100 0.085 0.000 0.877 150 G HN -0.023 nan 8.290 nan 0.000 0.549 151 P HA 0.418 nan 4.420 nan 0.000 0.275 151 P C -0.372 177.000 177.300 0.120 0.000 1.228 151 P CA 0.292 63.462 63.100 0.116 0.000 0.786 151 P CB 0.860 32.622 31.700 0.103 0.000 0.927 152 Q N 1.031 120.919 119.800 0.146 0.000 2.391 152 Q HA 0.621 4.961 4.340 -0.000 0.000 0.279 152 Q C -1.674 174.433 176.000 0.178 0.000 1.028 152 Q CA -0.913 54.982 55.803 0.153 0.000 0.836 152 Q CB 2.469 31.370 28.738 0.272 0.000 1.414 152 Q HN 0.222 nan 8.270 nan 0.000 0.397 153 L N 1.712 122.970 121.223 0.059 0.000 2.385 153 L HA 0.690 5.030 4.340 -0.000 0.000 0.273 153 L C -1.983 174.869 176.870 -0.031 0.000 0.990 153 L CA -0.182 54.714 54.840 0.092 0.000 0.821 153 L CB 1.300 43.374 42.059 0.024 0.000 1.279 153 L HN 0.545 nan 8.230 nan 0.000 0.412 154 F N 3.713 123.769 119.950 0.176 0.000 2.565 154 F HA 0.489 5.016 4.527 -0.000 0.000 0.313 154 F C -0.336 175.627 175.800 0.271 0.000 1.091 154 F CA -0.545 57.592 58.000 0.230 0.000 0.915 154 F CB 1.657 40.808 39.000 0.252 0.000 1.208 154 F HN 0.511 nan 8.300 nan 0.000 0.453 155 H N 4.848 124.123 119.070 0.342 0.000 2.492 155 H HA 0.639 5.195 4.556 -0.000 0.000 0.345 155 H C -1.592 173.923 175.328 0.312 0.000 1.136 155 H CA -0.668 55.525 56.048 0.241 0.000 1.202 155 H CB 2.048 31.881 29.762 0.117 0.000 1.524 155 H HN 0.739 nan 8.280 nan 0.000 0.506 156 M N 4.662 123.984 119.600 -0.463 0.000 2.322 156 M HA 0.171 4.651 4.480 -0.000 0.000 0.286 156 M C -1.826 174.266 176.300 -0.347 0.000 1.111 156 M CA -0.637 54.551 55.300 -0.186 0.000 0.941 156 M CB 2.108 34.768 32.600 0.100 0.000 1.671 156 M HN 0.791 nan 8.290 nan 0.000 0.470 157 D N 4.650 124.979 120.400 -0.118 0.000 2.592 157 D HA 0.617 5.257 4.640 -0.000 0.000 0.259 157 D C -2.567 173.776 176.300 0.071 0.000 1.144 157 D CA -1.512 52.484 54.000 -0.006 0.000 1.080 157 D CB 0.168 41.041 40.800 0.122 0.000 1.225 157 D HN 0.253 nan 8.370 nan 0.000 0.619 158 P HA -0.061 nan 4.420 nan 0.000 0.222 158 P C 1.226 178.612 177.300 0.144 0.000 1.147 158 P CA 1.641 64.818 63.100 0.129 0.000 0.790 158 P CB -0.008 31.758 31.700 0.110 0.000 0.780 159 S N -1.446 114.331 115.700 0.129 0.000 2.507 159 S HA 0.056 4.526 4.470 -0.000 0.000 0.235 159 S C 1.791 176.476 174.600 0.141 0.000 0.988 159 S CA 1.037 59.313 58.200 0.127 0.000 0.944 159 S CB -1.363 61.902 63.200 0.108 0.000 0.762 159 S HN 0.283 nan 8.310 nan 0.000 0.526 160 G N -0.062 108.831 108.800 0.155 0.000 2.195 160 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.246 160 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.246 160 G C 0.194 175.239 174.900 0.241 0.000 0.984 160 G CA 0.178 45.382 45.100 0.174 0.000 0.633 160 G HN 0.664 nan 8.290 nan 0.000 0.525 161 T N 1.432 116.108 114.554 0.202 0.000 2.907 161 T HA 0.565 4.915 4.350 -0.000 0.000 0.298 161 T C -0.163 174.717 174.700 0.301 0.000 1.017 161 T CA 0.935 63.148 62.100 0.189 0.000 1.118 161 T CB 0.732 69.668 68.868 0.114 0.000 0.948 161 T HN 1.079 nan 8.240 nan 0.000 0.531 162 F N 0.653 120.676 119.950 0.123 0.000 2.631 162 F HA 0.873 5.400 4.527 -0.000 0.000 0.308 162 F C -1.213 174.730 175.800 0.238 0.000 1.097 162 F CA -1.236 56.871 58.000 0.179 0.000 0.952 162 F CB 1.119 40.200 39.000 0.134 0.000 1.307 162 F HN 0.481 nan 8.300 nan 0.000 0.450 163 V N 1.189 121.315 119.914 0.352 0.000 3.232 163 V HA 0.445 4.565 4.120 -0.000 0.000 0.303 163 V C -1.632 174.514 176.094 0.086 0.000 1.311 163 V CA -0.586 61.815 62.300 0.168 0.000 1.061 163 V CB 2.327 34.162 31.823 0.019 0.000 1.085 163 V HN 1.142 nan 8.190 nan 0.000 0.447 164 Q N 1.358 120.973 119.800 -0.308 0.000 2.222 164 Q HA 0.661 5.001 4.340 -0.000 0.000 0.252 164 Q C -1.476 174.313 176.000 -0.352 0.000 0.926 164 Q CA -0.338 54.998 55.803 -0.778 0.000 0.899 164 Q CB 1.605 29.741 28.738 -1.004 0.000 1.250 164 Q HN 0.859 nan 8.270 nan 0.000 0.441 165 C N 2.645 121.759 119.300 -0.309 0.000 2.698 165 C HA 0.284 4.744 4.460 -0.000 0.000 0.309 165 C C 0.498 175.341 174.990 -0.245 0.000 1.186 165 C CA -0.763 58.120 59.018 -0.224 0.000 1.474 165 C CB 1.741 29.384 27.740 -0.161 0.000 2.020 165 C HN 0.973 nan 8.230 nan 0.000 0.474 166 D N 0.897 121.098 120.400 -0.332 0.000 2.149 166 D HA 0.109 4.749 4.640 -0.000 0.000 0.201 166 D C 0.642 176.618 176.300 -0.540 0.000 0.972 166 D CA 1.398 55.102 54.000 -0.493 0.000 0.835 166 D CB 0.318 40.579 40.800 -0.899 0.000 0.966 166 D HN 0.778 nan 8.370 nan 0.000 0.476 167 A N -0.271 122.266 122.820 -0.471 0.000 2.547 167 A HA 0.692 5.012 4.320 -0.000 0.000 0.297 167 A C -1.006 176.465 177.584 -0.189 0.000 1.056 167 A CA -0.622 51.248 52.037 -0.278 0.000 0.688 167 A CB 2.432 21.260 19.000 -0.287 0.000 1.282 167 A HN 0.008 nan 8.150 nan 0.000 0.400 168 R N 0.274 120.712 120.500 -0.105 0.000 2.680 168 R HA 0.816 5.156 4.340 -0.000 0.000 0.269 168 R C -1.488 174.787 176.300 -0.042 0.000 1.026 168 R CA 0.434 56.482 56.100 -0.087 0.000 0.889 168 R CB 1.812 32.069 30.300 -0.072 0.000 1.241 168 R HN 1.875 nan 8.270 nan 0.000 0.463 169 A N 3.988 126.779 122.820 -0.047 0.000 2.414 169 A HA 0.812 5.132 4.320 -0.000 0.000 0.306 169 A C -0.942 176.643 177.584 0.003 0.000 1.054 169 A CA -0.720 51.307 52.037 -0.017 0.000 0.724 169 A CB 0.755 19.740 19.000 -0.025 0.000 1.267 169 A HN 0.738 nan 8.150 nan 0.000 0.418 170 I N -1.052 119.538 120.570 0.033 0.000 2.934 170 I HA 0.984 5.154 4.170 -0.000 0.000 0.306 170 I C 0.283 176.421 176.117 0.034 0.000 1.110 170 I CA -0.435 60.901 61.300 0.060 0.000 1.019 170 I CB 2.230 40.299 38.000 0.116 0.000 1.227 170 I HN 1.724 nan 8.210 nan 0.000 0.434 171 G N 2.568 111.389 108.800 0.036 0.000 2.422 171 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.607 171 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.607 171 G C 0.266 175.176 174.900 0.017 0.000 1.270 171 G CA -0.055 45.058 45.100 0.023 0.000 0.992 171 G HN 1.285 nan 8.290 nan 0.000 0.499 172 S N -0.564 115.143 115.700 0.012 0.000 2.359 172 S HA 0.114 4.584 4.470 -0.000 0.000 0.224 172 S C 2.434 177.037 174.600 0.005 0.000 1.035 172 S CA 2.278 60.483 58.200 0.009 0.000 1.018 172 S CB -0.415 62.789 63.200 0.005 0.000 0.876 172 S HN 2.228 nan 8.310 nan 0.000 0.448 173 A N 1.044 123.866 122.820 0.003 0.000 2.259 173 A HA 0.362 4.682 4.320 -0.000 0.000 0.208 173 A C 2.034 179.616 177.584 -0.003 0.000 1.201 173 A CA 0.798 52.834 52.037 -0.001 0.000 0.824 173 A CB -0.923 18.075 19.000 -0.003 0.000 0.838 173 A HN 0.502 nan 8.150 nan 0.000 0.485 174 S N 0.525 116.225 115.700 -0.001 0.000 2.393 174 S HA -0.314 4.156 4.470 -0.000 0.000 0.235 174 S C 1.841 176.432 174.600 -0.015 0.000 1.061 174 S CA 2.279 60.475 58.200 -0.006 0.000 1.129 174 S CB -0.352 62.849 63.200 0.002 0.000 1.011 174 S HN 0.717 nan 8.310 nan 0.000 0.436 175 E N -0.123 120.070 120.200 -0.011 0.000 2.065 175 E HA -0.150 4.200 4.350 -0.000 0.000 0.201 175 E C 2.285 178.875 176.600 -0.015 0.000 1.016 175 E CA 1.153 57.544 56.400 -0.014 0.000 0.818 175 E CB -0.777 28.918 29.700 -0.008 0.000 0.749 175 E HN 0.684 nan 8.360 nan 0.000 0.453 176 G N 1.000 109.793 108.800 -0.011 0.000 2.453 176 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.215 176 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.215 176 G C 1.718 176.609 174.900 -0.015 0.000 1.201 176 G CA 1.211 46.304 45.100 -0.011 0.000 0.784 176 G HN 0.382 nan 8.290 nan 0.000 0.545 177 A N 0.235 123.046 122.820 -0.015 0.000 1.927 177 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 177 A C 2.344 179.913 177.584 -0.024 0.000 1.185 177 A CA 2.617 54.644 52.037 -0.017 0.000 0.639 177 A CB -0.585 18.405 19.000 -0.016 0.000 0.820 177 A HN 0.446 nan 8.150 nan 0.000 0.451 178 Q N -0.249 119.532 119.800 -0.031 0.000 2.167 178 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 178 Q C 2.241 178.219 176.000 -0.037 0.000 0.970 178 Q CA 1.875 57.651 55.803 -0.044 0.000 0.855 178 Q CB -0.473 28.232 28.738 -0.055 0.000 0.911 178 Q HN 0.607 nan 8.270 nan 0.000 0.438 179 S N -1.143 114.540 115.700 -0.028 0.000 2.356 179 S HA -0.142 4.328 4.470 -0.000 0.000 0.223 179 S C 1.962 176.550 174.600 -0.020 0.000 1.032 179 S CA 1.553 59.740 58.200 -0.022 0.000 1.005 179 S CB -0.390 62.800 63.200 -0.017 0.000 0.867 179 S HN 0.530 nan 8.310 nan 0.000 0.449 180 S N 1.680 117.369 115.700 -0.018 0.000 2.356 180 S HA 0.024 4.494 4.470 -0.000 0.000 0.223 180 S C 1.818 176.407 174.600 -0.017 0.000 1.032 180 S CA 1.402 59.592 58.200 -0.016 0.000 1.005 180 S CB -0.565 62.627 63.200 -0.014 0.000 0.867 180 S HN 0.475 nan 8.310 nan 0.000 0.449 181 L N 1.314 122.526 121.223 -0.019 0.000 2.079 181 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 181 L C 2.676 179.543 176.870 -0.006 0.000 1.081 181 L CA 1.247 56.080 54.840 -0.012 0.000 0.752 181 L CB -0.585 41.455 42.059 -0.031 0.000 0.896 181 L HN 0.371 nan 8.230 nan 0.000 0.433 182 Q N -0.323 119.464 119.800 -0.021 0.000 2.167 182 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 182 Q C 2.052 178.046 176.000 -0.011 0.000 0.970 182 Q CA 1.226 57.020 55.803 -0.015 0.000 0.855 182 Q CB -0.005 28.719 28.738 -0.024 0.000 0.911 182 Q HN 0.552 nan 8.270 nan 0.000 0.438 183 E N 0.049 120.237 120.200 -0.021 0.000 2.107 183 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 183 E C 1.509 178.066 176.600 -0.072 0.000 0.982 183 E CA 0.723 57.106 56.400 -0.029 0.000 0.809 183 E CB 0.207 29.896 29.700 -0.019 0.000 0.756 183 E HN 0.177 nan 8.360 nan 0.000 0.459 184 L N -0.388 120.785 121.223 -0.083 0.000 2.354 184 L HA 0.038 4.378 4.340 -0.000 0.000 0.212 184 L C 0.657 177.326 176.870 -0.335 0.000 1.091 184 L CA 0.310 55.046 54.840 -0.173 0.000 0.828 184 L CB -0.164 41.844 42.059 -0.084 0.000 0.973 184 L HN 0.093 nan 8.230 nan 0.000 0.461 185 Y N 1.114 121.244 120.300 -0.284 0.000 2.610 185 Y HA 0.089 4.639 4.550 -0.000 0.000 0.332 185 Y C 0.061 175.750 175.900 -0.351 0.000 1.201 185 Y CA 0.180 58.127 58.100 -0.254 0.000 1.465 185 Y CB 0.032 38.420 38.460 -0.120 0.000 1.283 185 Y HN 0.101 nan 8.280 nan 0.000 0.563 186 H N 4.290 122.945 119.070 -0.691 0.000 2.689 186 H HA 0.258 4.814 4.556 -0.000 0.000 0.346 186 H C 0.799 175.719 175.328 -0.681 0.000 1.037 186 H CA -0.179 55.601 56.048 -0.447 0.000 1.234 186 H CB 1.819 31.416 29.762 -0.275 0.000 1.572 186 H HN 0.766 nan 8.280 nan 0.000 0.524 187 K N 1.462 121.773 120.400 -0.148 0.000 2.442 187 K HA -0.082 4.238 4.320 -0.000 0.000 0.198 187 K C 1.374 177.929 176.600 -0.075 0.000 1.044 187 K CA 1.724 57.986 56.287 -0.041 0.000 0.948 187 K CB -0.339 32.206 32.500 0.075 0.000 0.762 187 K HN 0.596 nan 8.250 nan 0.000 0.472 188 S N -0.745 114.900 115.700 -0.092 0.000 2.629 188 S HA 0.226 4.696 4.470 -0.000 0.000 0.236 188 S C 0.942 175.492 174.600 -0.082 0.000 1.010 188 S CA -0.139 58.018 58.200 -0.072 0.000 0.981 188 S CB -0.862 62.299 63.200 -0.065 0.000 0.919 188 S HN 0.693 nan 8.310 nan 0.000 0.514 189 M N 1.840 121.373 119.600 -0.112 0.000 1.868 189 M HA 0.446 4.926 4.480 -0.000 0.000 0.227 189 M C 0.341 176.610 176.300 -0.052 0.000 1.334 189 M CA -0.068 55.191 55.300 -0.069 0.000 0.974 189 M CB -0.434 32.120 32.600 -0.075 0.000 1.303 189 M HN 0.155 nan 8.290 nan 0.000 0.446 190 T N -2.009 112.531 114.554 -0.023 0.000 2.916 190 T HA 0.414 4.764 4.350 -0.000 0.000 0.292 190 T C 0.351 175.059 174.700 0.013 0.000 1.064 190 T CA -1.016 61.083 62.100 -0.002 0.000 1.011 190 T CB 1.503 70.372 68.868 0.002 0.000 1.152 190 T HN 0.733 nan 8.240 nan 0.000 0.510 191 L N 1.040 122.279 121.223 0.026 0.000 2.187 191 L HA 0.105 4.445 4.340 -0.000 0.000 0.213 191 L C 2.734 179.623 176.870 0.031 0.000 1.100 191 L CA 2.623 57.484 54.840 0.036 0.000 0.765 191 L CB -1.311 40.777 42.059 0.048 0.000 0.904 191 L HN 0.977 nan 8.230 nan 0.000 0.437 192 K N -0.488 119.929 120.400 0.029 0.000 2.007 192 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 192 K C 1.959 178.570 176.600 0.020 0.000 1.047 192 K CA 1.508 57.813 56.287 0.031 0.000 0.937 192 K CB -0.950 31.566 32.500 0.026 0.000 0.718 192 K HN 0.608 nan 8.250 nan 0.000 0.438 193 E N 0.133 120.342 120.200 0.016 0.000 2.051 193 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 193 E C 2.501 179.107 176.600 0.010 0.000 0.991 193 E CA 0.920 57.329 56.400 0.015 0.000 0.799 193 E CB -0.308 29.404 29.700 0.020 0.000 0.748 193 E HN 0.566 nan 8.360 nan 0.000 0.449 194 A N 1.667 124.494 122.820 0.012 0.000 1.873 194 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 194 A C 2.242 179.824 177.584 -0.002 0.000 1.193 194 A CA 1.591 53.640 52.037 0.020 0.000 0.629 194 A CB -0.863 18.161 19.000 0.039 0.000 0.826 194 A HN 0.175 nan 8.150 nan 0.000 0.447 195 I N -0.612 119.944 120.570 -0.023 0.000 2.264 195 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 195 I C 2.559 178.646 176.117 -0.049 0.000 1.111 195 I CA 1.937 63.196 61.300 -0.069 0.000 1.382 195 I CB -0.365 37.572 38.000 -0.106 0.000 1.060 195 I HN 0.431 nan 8.210 nan 0.000 0.418 196 K N 1.125 121.514 120.400 -0.019 0.000 2.002 196 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 196 K C 2.322 178.916 176.600 -0.011 0.000 1.048 196 K CA 1.930 58.211 56.287 -0.009 0.000 0.930 196 K CB 0.003 32.505 32.500 0.004 0.000 0.714 196 K HN 0.166 nan 8.250 nan 0.000 0.438 197 S N 0.738 116.434 115.700 -0.006 0.000 2.359 197 S HA -0.165 4.304 4.470 -0.000 0.000 0.223 197 S C 2.033 176.627 174.600 -0.011 0.000 1.039 197 S CA 1.699 59.896 58.200 -0.005 0.000 1.042 197 S CB -0.433 62.767 63.200 0.001 0.000 0.915 197 S HN 0.348 nan 8.310 nan 0.000 0.439 198 S N 1.963 117.652 115.700 -0.017 0.000 2.378 198 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 198 S C 1.844 176.425 174.600 -0.030 0.000 1.052 198 S CA 1.486 59.670 58.200 -0.027 0.000 1.084 198 S CB -0.670 62.502 63.200 -0.047 0.000 0.950 198 S HN 0.373 nan 8.310 nan 0.000 0.440 199 L N 0.620 121.822 121.223 -0.036 0.000 2.093 199 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 199 L C 2.271 179.131 176.870 -0.016 0.000 1.085 199 L CA 0.877 55.699 54.840 -0.029 0.000 0.755 199 L CB -0.546 41.495 42.059 -0.030 0.000 0.904 199 L HN 0.286 nan 8.230 nan 0.000 0.435 200 I N 0.073 120.636 120.570 -0.013 0.000 2.163 200 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 200 I C 2.412 178.525 176.117 -0.008 0.000 1.085 200 I CA 1.701 62.997 61.300 -0.007 0.000 1.347 200 I CB -0.125 37.872 38.000 -0.005 0.000 1.044 200 I HN 0.189 nan 8.210 nan 0.000 0.408 201 I N -0.285 120.279 120.570 -0.010 0.000 2.286 201 I HA -0.268 3.901 4.170 -0.000 0.000 0.245 201 I C 2.447 178.558 176.117 -0.011 0.000 1.104 201 I CA 0.849 62.142 61.300 -0.010 0.000 1.397 201 I CB -0.243 37.750 38.000 -0.011 0.000 1.072 201 I HN 0.202 nan 8.210 nan 0.000 0.417 202 L N 1.366 122.580 121.223 -0.013 0.000 2.042 202 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 202 L C 2.494 179.358 176.870 -0.010 0.000 1.076 202 L CA 1.897 56.730 54.840 -0.013 0.000 0.749 202 L CB -0.735 41.312 42.059 -0.019 0.000 0.893 202 L HN 0.129 nan 8.230 nan 0.000 0.432 203 K N -1.082 119.313 120.400 -0.009 0.000 2.063 203 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 203 K C 1.975 178.573 176.600 -0.004 0.000 1.048 203 K CA 1.807 58.090 56.287 -0.005 0.000 0.928 203 K CB -0.094 32.404 32.500 -0.004 0.000 0.713 203 K HN 0.520 nan 8.250 nan 0.000 0.442 204 Q N 0.302 120.099 119.800 -0.005 0.000 1.921 204 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 204 Q C 2.210 178.208 176.000 -0.004 0.000 0.994 204 Q CA 2.297 58.098 55.803 -0.004 0.000 0.857 204 Q CB -0.554 28.181 28.738 -0.005 0.000 0.925 204 Q HN 0.398 nan 8.270 nan 0.000 0.421 205 V N -1.149 118.762 119.914 -0.005 0.000 2.453 205 V HA -0.165 3.955 4.120 -0.000 0.000 0.252 205 V C 1.255 177.347 176.094 -0.004 0.000 1.068 205 V CA 1.008 63.305 62.300 -0.004 0.000 1.070 205 V CB -0.810 31.010 31.823 -0.005 0.000 0.664 205 V HN 0.226 nan 8.190 nan 0.000 0.461 206 M N 1.057 120.655 119.600 -0.004 0.000 2.248 206 M HA 0.066 4.546 4.480 -0.000 0.000 0.345 206 M C 1.387 177.686 176.300 -0.002 0.000 1.243 206 M CA 0.697 55.995 55.300 -0.003 0.000 1.090 206 M CB 0.703 33.301 32.600 -0.003 0.000 1.683 206 M HN 0.394 nan 8.290 nan 0.000 0.450 207 E N 2.094 122.293 120.200 -0.001 0.000 2.285 207 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 207 E C 0.490 177.090 176.600 -0.001 0.000 0.997 207 E CA 0.900 57.299 56.400 -0.001 0.000 0.845 207 E CB 0.466 30.166 29.700 -0.001 0.000 0.782 207 E HN 0.745 nan 8.360 nan 0.000 0.491 208 E N 0.246 120.446 120.200 -0.001 0.000 2.227 208 E HA 0.536 4.886 4.350 -0.000 0.000 0.268 208 E C -0.400 176.200 176.600 0.000 0.000 0.990 208 E CA -0.103 56.297 56.400 0.000 0.000 0.856 208 E CB 0.467 30.167 29.700 0.000 0.000 1.159 208 E HN 0.279 nan 8.360 nan 0.000 0.401 209 K N 1.108 121.508 120.400 0.001 0.000 2.379 209 K HA 0.479 4.799 4.320 -0.000 0.000 0.284 209 K C 0.294 176.895 176.600 0.002 0.000 1.044 209 K CA -0.144 56.144 56.287 0.002 0.000 0.974 209 K CB 0.155 32.656 32.500 0.002 0.000 0.962 209 K HN 1.049 nan 8.250 nan 0.000 0.474 210 L N 3.479 124.703 121.223 0.002 0.000 2.745 210 L HA 0.024 4.364 4.340 -0.000 0.000 0.273 210 L C -0.040 176.833 176.870 0.005 0.000 1.156 210 L CA 0.574 55.416 54.840 0.002 0.000 0.982 210 L CB -1.176 40.884 42.059 0.000 0.000 1.295 210 L HN 0.824 nan 8.230 nan 0.000 0.483 211 N N 3.256 121.960 118.700 0.006 0.000 2.485 211 N HA 0.540 5.280 4.740 -0.000 0.000 0.280 211 N C 0.468 175.986 175.510 0.013 0.000 1.205 211 N CA -0.244 52.812 53.050 0.010 0.000 0.959 211 N CB 1.225 39.717 38.487 0.009 0.000 1.206 211 N HN 0.684 nan 8.380 nan 0.000 0.545 212 A N -0.437 122.394 122.820 0.018 0.000 2.251 212 A HA -0.008 4.312 4.320 -0.000 0.000 0.209 212 A C 1.414 179.014 177.584 0.025 0.000 1.187 212 A CA 0.679 52.733 52.037 0.027 0.000 0.823 212 A CB -0.462 18.558 19.000 0.033 0.000 0.846 212 A HN 0.734 nan 8.150 nan 0.000 0.486 213 T N -4.385 110.179 114.554 0.018 0.000 3.085 213 T HA 0.170 4.520 4.350 -0.000 0.000 0.264 213 T C 0.456 175.163 174.700 0.012 0.000 1.019 213 T CA 0.373 62.483 62.100 0.016 0.000 0.910 213 T CB -0.392 68.483 68.868 0.013 0.000 1.059 213 T HN 0.241 nan 8.240 nan 0.000 0.542 214 N N 1.236 119.942 118.700 0.010 0.000 2.299 214 N HA 0.375 5.115 4.740 -0.000 0.000 0.246 214 N C -0.379 175.133 175.510 0.004 0.000 1.254 214 N CA -0.614 52.440 53.050 0.006 0.000 0.879 214 N CB 0.370 38.859 38.487 0.004 0.000 1.214 214 N HN 0.770 nan 8.380 nan 0.000 0.510 215 I N -3.789 116.784 120.570 0.005 0.000 2.918 215 I HA 0.585 4.755 4.170 -0.000 0.000 0.301 215 I C -1.400 174.718 176.117 0.002 0.000 1.312 215 I CA -0.864 60.436 61.300 -0.001 0.000 1.007 215 I CB 2.343 40.338 38.000 -0.008 0.000 1.281 215 I HN -0.195 nan 8.210 nan 0.000 0.440 216 E N 4.046 124.242 120.200 -0.007 0.000 2.222 216 E HA 0.644 4.993 4.350 -0.000 0.000 0.267 216 E C -1.702 174.875 176.600 -0.038 0.000 0.884 216 E CA -0.909 55.489 56.400 -0.003 0.000 0.764 216 E CB 3.003 32.708 29.700 0.008 0.000 1.169 216 E HN 0.389 nan 8.360 nan 0.000 0.413 217 L N 2.023 123.211 121.223 -0.060 0.000 2.431 217 L HA 0.838 5.178 4.340 -0.000 0.000 0.266 217 L C -1.609 175.154 176.870 -0.179 0.000 0.978 217 L CA -0.409 54.313 54.840 -0.198 0.000 0.822 217 L CB 1.576 43.397 42.059 -0.397 0.000 1.310 217 L HN 0.763 nan 8.230 nan 0.000 0.409 218 A N 2.318 125.022 122.820 -0.193 0.000 2.594 218 A HA 0.885 5.205 4.320 -0.000 0.000 0.295 218 A C -0.698 176.833 177.584 -0.088 0.000 1.071 218 A CA -0.063 51.902 52.037 -0.120 0.000 0.685 218 A CB 1.964 20.832 19.000 -0.220 0.000 1.285 218 A HN 0.786 nan 8.150 nan 0.000 0.405 219 T N -2.094 112.460 114.554 0.000 0.000 2.865 219 T HA 0.797 5.146 4.350 -0.000 0.000 0.294 219 T C -1.149 173.606 174.700 0.091 0.000 1.119 219 T CA -0.755 61.385 62.100 0.067 0.000 1.007 219 T CB 1.492 70.441 68.868 0.136 0.000 1.225 219 T HN 1.326 nan 8.240 nan 0.000 0.515 220 V N 2.018 122.014 119.914 0.137 0.000 2.655 220 V HA 0.507 4.627 4.120 -0.000 0.000 0.301 220 V C -0.979 175.197 176.094 0.137 0.000 1.082 220 V CA -0.849 61.555 62.300 0.174 0.000 0.899 220 V CB 1.655 33.618 31.823 0.234 0.000 1.014 220 V HN 1.091 nan 8.190 nan 0.000 0.429 221 Q N 4.174 124.047 119.800 0.122 0.000 2.413 221 Q HA 0.554 4.894 4.340 -0.000 0.000 0.276 221 Q C -2.494 173.562 176.000 0.093 0.000 1.099 221 Q CA -2.111 53.751 55.803 0.097 0.000 0.814 221 Q CB 2.196 30.980 28.738 0.075 0.000 1.379 221 Q HN 0.257 nan 8.270 nan 0.000 0.436 222 P HA -0.261 nan 4.420 nan 0.000 0.220 222 P C 0.616 177.955 177.300 0.064 0.000 1.144 222 P CA 2.245 65.389 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 -2.333 106.502 108.800 0.059 0.000 2.865 223 G HA2 0.024 3.984 3.960 -0.000 0.000 0.204 223 G HA3 0.024 3.984 3.960 -0.000 0.000 0.204 223 G C 0.274 175.207 174.900 0.056 0.000 1.140 223 G CA -0.064 45.066 45.100 0.049 0.000 0.842 223 G HN 0.199 nan 8.290 nan 0.000 0.631 224 Q N 1.689 121.523 119.800 0.057 0.000 2.304 224 Q HA 0.216 4.556 4.340 -0.000 0.000 0.260 224 Q C -0.695 175.371 176.000 0.109 0.000 0.965 224 Q CA -0.387 55.455 55.803 0.065 0.000 0.898 224 Q CB 0.969 29.729 28.738 0.037 0.000 1.196 224 Q HN 0.255 nan 8.270 nan 0.000 0.402 225 N N 2.060 120.834 118.700 0.124 0.000 2.530 225 N HA 0.056 4.796 4.740 -0.000 0.000 0.273 225 N C -0.182 175.471 175.510 0.237 0.000 1.173 225 N CA -0.164 52.994 53.050 0.179 0.000 0.967 225 N CB 0.370 38.951 38.487 0.156 0.000 1.109 225 N HN 0.505 nan 8.380 nan 0.000 0.453 226 F N 2.627 122.645 119.950 0.112 0.000 2.100 226 F HA -0.258 4.269 4.527 -0.000 0.000 0.436 226 F C 0.387 176.275 175.800 0.148 0.000 0.805 226 F CA 1.096 59.163 58.000 0.113 0.000 1.045 226 F CB 0.037 39.077 39.000 0.065 0.000 0.820 226 F HN 0.455 nan 8.300 nan 0.000 0.536 227 H N 8.286 126.981 119.070 -0.625 0.000 2.840 227 H HA 0.340 4.896 4.556 -0.000 0.000 0.340 227 H C -1.269 173.721 175.328 -0.563 0.000 1.004 227 H CA -1.172 54.596 56.048 -0.465 0.000 1.288 227 H CB 1.364 31.027 29.762 -0.166 0.000 1.607 227 H HN 0.747 nan 8.280 nan 0.000 0.522 228 M N 6.261 125.275 119.600 -0.976 0.000 2.151 228 M HA 0.234 4.714 4.480 -0.000 0.000 0.349 228 M C -1.222 174.867 176.300 -0.351 0.000 1.284 228 M CA -0.390 54.608 55.300 -0.503 0.000 1.173 228 M CB -0.749 31.693 32.600 -0.264 0.000 1.469 228 M HN 0.345 nan 8.290 nan 0.000 0.439 229 F N 3.180 123.020 119.950 -0.183 0.000 2.623 229 F HA 0.010 4.537 4.527 -0.000 0.000 0.381 229 F C 1.416 177.214 175.800 -0.003 0.000 1.081 229 F CA 0.713 58.750 58.000 0.061 0.000 1.293 229 F CB -0.136 38.897 39.000 0.054 0.000 1.006 229 F HN 0.676 nan 8.300 nan 0.000 0.578 230 T N 0.226 114.834 114.554 0.089 0.000 2.816 230 T HA 0.418 4.768 4.350 -0.000 0.000 0.282 230 T C 1.286 176.027 174.700 0.068 0.000 0.993 230 T CA -0.327 61.797 62.100 0.040 0.000 0.994 230 T CB 0.959 69.830 68.868 0.005 0.000 1.025 230 T HN 0.700 nan 8.240 nan 0.000 0.529 231 K N 0.350 120.774 120.400 0.041 0.000 2.152 231 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 231 K C 1.999 178.624 176.600 0.043 0.000 1.048 231 K CA 2.088 58.401 56.287 0.043 0.000 0.933 231 K CB -1.187 31.328 32.500 0.025 0.000 0.721 231 K HN 0.824 nan 8.250 nan 0.000 0.447 232 E N 0.422 120.638 120.200 0.027 0.000 2.033 232 E HA -0.041 4.309 4.350 -0.000 0.000 0.189 232 E C 2.038 178.654 176.600 0.026 0.000 0.979 232 E CA 1.209 57.619 56.400 0.017 0.000 0.802 232 E CB -0.123 29.575 29.700 -0.004 0.000 0.763 232 E HN 0.741 nan 8.360 nan 0.000 0.449 233 E N 0.312 120.516 120.200 0.006 0.000 2.273 233 E HA -0.178 4.172 4.350 -0.000 0.000 0.198 233 E C 1.812 178.524 176.600 0.188 0.000 1.002 233 E CA 0.572 56.969 56.400 -0.005 0.000 0.828 233 E CB -0.094 29.440 29.700 -0.278 0.000 0.747 233 E HN 0.228 nan 8.360 nan 0.000 0.491 234 L N 0.676 122.013 121.223 0.190 0.000 2.095 234 L HA -0.124 4.216 4.340 -0.000 0.000 0.204 234 L C 2.321 179.254 176.870 0.105 0.000 1.080 234 L CA 0.634 55.584 54.840 0.182 0.000 0.759 234 L CB -0.284 41.852 42.059 0.130 0.000 0.914 234 L HN 0.076 nan 8.230 nan 0.000 0.439 235 E N 0.682 120.926 120.200 0.072 0.000 2.058 235 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 235 E C 1.907 178.536 176.600 0.047 0.000 0.997 235 E CA 1.377 57.804 56.400 0.046 0.000 0.801 235 E CB -0.277 29.442 29.700 0.031 0.000 0.746 235 E HN 0.569 nan 8.360 nan 0.000 0.450 236 E N 0.437 120.668 120.200 0.053 0.000 2.085 236 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 236 E C 2.219 178.856 176.600 0.061 0.000 0.994 236 E CA 1.468 57.896 56.400 0.047 0.000 0.801 236 E CB 0.006 29.729 29.700 0.038 0.000 0.743 236 E HN 0.087 nan 8.360 nan 0.000 0.453 237 V N 0.977 120.946 119.914 0.092 0.000 2.599 237 V HA -0.124 3.996 4.120 -0.000 0.000 0.245 237 V C 2.163 178.285 176.094 0.046 0.000 1.046 237 V CA 0.920 63.267 62.300 0.079 0.000 1.065 237 V CB -0.247 31.639 31.823 0.105 0.000 0.703 237 V HN 0.234 nan 8.190 nan 0.000 0.464 238 I N 0.470 121.067 120.570 0.045 0.000 2.493 238 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 238 I C 2.546 178.677 176.117 0.023 0.000 1.160 238 I CA 1.298 62.615 61.300 0.028 0.000 1.445 238 I CB -0.382 37.635 38.000 0.028 0.000 1.086 238 I HN 0.317 nan 8.210 nan 0.000 0.433 239 K N 1.131 121.546 120.400 0.026 0.000 2.228 239 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 239 K C 0.256 176.866 176.600 0.016 0.000 1.045 239 K CA 1.513 57.812 56.287 0.020 0.000 0.931 239 K CB -0.026 32.486 32.500 0.020 0.000 0.727 239 K HN 0.337 nan 8.250 nan 0.000 0.458 240 D N 1.428 121.838 120.400 0.018 0.000 2.894 240 D HA 0.124 4.764 4.640 -0.000 0.000 0.248 240 D C 0.578 176.885 176.300 0.011 0.000 1.291 240 D CA -0.127 53.882 54.000 0.014 0.000 0.840 240 D CB -0.110 40.699 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