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 1z12_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEQVTKSVLF VCLGNICRSP IAEAVFRKLV TDQNISDNWV IDSGAVSDWN DATA SEQUENCE VGRSPDPRAV SCLRNHGINT AHKARQVTKE DFVTFDYILC MDESNLRDLN DATA SEQUENCE RKSNQVKNCR AKIELLGSYD PQKQLIIEDP YYGNDADFET VYQQCVRCCR DATA SEQUENCE AFLEKVR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 E N 1.260 121.461 120.200 0.002 0.000 2.343 2 E HA 0.538 4.887 4.350 -0.002 0.000 0.286 2 E C -0.441 176.153 176.600 -0.010 0.000 0.915 2 E CA -0.186 56.211 56.400 -0.005 0.000 0.784 2 E CB 1.154 30.850 29.700 -0.006 0.000 1.251 2 E HN 0.807 nan 8.360 nan 0.000 0.407 3 Q N 1.374 121.162 119.800 -0.020 0.000 3.078 3 Q HA 0.639 4.978 4.340 -0.002 0.000 0.348 3 Q C -0.912 175.055 176.000 -0.056 0.000 0.861 3 Q CA -0.951 54.832 55.803 -0.033 0.000 0.822 3 Q CB 1.286 30.006 28.738 -0.029 0.000 1.395 3 Q HN 0.340 nan 8.270 nan 0.000 0.497 4 V N 0.345 120.211 119.914 -0.081 0.000 2.997 4 V HA 0.390 4.509 4.120 -0.002 0.000 0.311 4 V C -0.518 175.479 176.094 -0.162 0.000 1.066 4 V CA -0.047 62.190 62.300 -0.104 0.000 1.039 4 V CB 1.733 33.497 31.823 -0.099 0.000 1.081 4 V HN 0.840 nan 8.190 nan 0.000 0.467 5 T N 4.889 119.347 114.554 -0.161 0.000 2.744 5 T HA 0.425 4.774 4.350 -0.002 0.000 0.291 5 T C -0.418 174.112 174.700 -0.283 0.000 0.957 5 T CA -0.415 61.561 62.100 -0.207 0.000 1.002 5 T CB -0.029 68.765 68.868 -0.123 0.000 0.919 5 T HN 0.730 nan 8.240 nan 0.000 0.468 6 K N 2.965 123.058 120.400 -0.511 0.000 2.203 6 K HA 0.632 4.950 4.320 -0.002 0.000 0.251 6 K C -0.569 175.823 176.600 -0.347 0.000 0.944 6 K CA -0.871 55.052 56.287 -0.606 0.000 0.829 6 K CB 1.736 33.501 32.500 -1.224 0.000 1.125 6 K HN 0.678 nan 8.250 nan 0.000 0.430 7 S N 0.147 115.849 115.700 0.002 0.000 2.557 7 S HA 0.546 5.015 4.470 -0.002 0.000 0.291 7 S C -1.073 173.895 174.600 0.614 0.000 1.116 7 S CA -0.815 57.570 58.200 0.309 0.000 0.992 7 S CB 1.722 64.930 63.200 0.012 0.000 1.028 7 S HN 0.332 nan 8.310 nan 0.000 0.484 8 V N 3.773 124.062 119.914 0.625 0.000 2.709 8 V HA 0.764 4.882 4.120 -0.002 0.000 0.308 8 V C -1.676 174.272 176.094 -0.243 0.000 1.062 8 V CA -0.923 61.476 62.300 0.164 0.000 0.901 8 V CB 1.824 33.515 31.823 -0.219 0.000 1.003 8 V HN 1.007 nan 8.190 nan 0.000 0.425 9 L N 7.045 127.853 121.223 -0.692 0.000 2.325 9 L HA 0.683 5.022 4.340 -0.002 0.000 0.281 9 L C -1.200 175.236 176.870 -0.724 0.000 1.004 9 L CA 0.063 54.347 54.840 -0.926 0.000 0.823 9 L CB 1.322 42.502 42.059 -1.464 0.000 1.236 9 L HN 0.561 nan 8.230 nan 0.000 0.415 10 F N 4.894 124.637 119.950 -0.346 0.000 2.411 10 F HA 0.582 5.108 4.527 -0.002 0.000 0.350 10 F C 0.107 175.770 175.800 -0.229 0.000 1.114 10 F CA -0.529 57.299 58.000 -0.286 0.000 1.135 10 F CB 1.514 40.355 39.000 -0.265 0.000 1.120 10 F HN 0.140 nan 8.300 nan 0.000 0.495 11 V N 3.328 123.223 119.914 -0.032 0.000 2.495 11 V HA 0.577 4.696 4.120 -0.002 0.000 0.298 11 V C -0.163 175.925 176.094 -0.010 0.000 1.031 11 V CA -0.877 61.398 62.300 -0.041 0.000 0.871 11 V CB 1.476 33.255 31.823 -0.073 0.000 0.988 11 V HN 1.049 nan 8.190 nan 0.000 0.432 12 C N 4.297 123.594 119.300 -0.005 0.000 3.259 12 C HA 0.714 5.172 4.460 -0.002 0.000 0.328 12 C C 1.186 176.182 174.990 0.009 0.000 1.425 12 C CA -0.534 58.485 59.018 0.001 0.000 1.465 12 C CB 1.185 28.925 27.740 0.000 0.000 1.890 12 C HN 0.786 nan 8.230 nan 0.000 0.450 13 L N 2.025 123.252 121.223 0.006 0.000 2.005 13 L HA 0.252 4.591 4.340 -0.002 0.000 0.207 13 L C 2.130 179.015 176.870 0.026 0.000 1.072 13 L CA 2.983 57.828 54.840 0.009 0.000 0.744 13 L CB -1.008 41.046 42.059 -0.009 0.000 0.895 13 L HN 1.028 nan 8.230 nan 0.000 0.433 14 G N -2.264 106.552 108.800 0.026 0.000 2.833 14 G HA2 -0.074 3.884 3.960 -0.002 0.000 0.210 14 G HA3 -0.074 3.884 3.960 -0.002 0.000 0.210 14 G C 0.688 175.630 174.900 0.070 0.000 1.139 14 G CA 0.345 45.477 45.100 0.054 0.000 0.771 14 G HN 0.607 nan 8.290 nan 0.000 0.535 15 N N -0.136 118.598 118.700 0.057 0.000 2.735 15 N HA -0.203 4.536 4.740 -0.002 0.000 0.248 15 N C 1.115 176.691 175.510 0.108 0.000 1.083 15 N CA 0.770 53.864 53.050 0.074 0.000 0.703 15 N CB -0.697 37.856 38.487 0.109 0.000 1.005 15 N HN 0.620 nan 8.380 nan 0.000 0.550 16 I N -5.600 115.031 120.570 0.100 0.000 4.398 16 I HA 0.215 4.384 4.170 -0.002 0.000 0.310 16 I C 1.655 177.864 176.117 0.154 0.000 1.232 16 I CA -0.244 61.133 61.300 0.128 0.000 1.312 16 I CB 0.121 38.202 38.000 0.135 0.000 1.347 16 I HN 0.097 nan 8.210 nan 0.000 0.454 17 C N 1.236 120.630 119.300 0.157 0.000 2.598 17 C HA 0.298 4.757 4.460 -0.002 0.000 0.291 17 C C 2.821 177.901 174.990 0.150 0.000 1.437 17 C CA 0.329 59.486 59.018 0.231 0.000 1.864 17 C CB -0.464 27.435 27.740 0.265 0.000 2.068 17 C HN 0.393 nan 8.230 nan 0.000 0.618 18 R N 2.038 122.574 120.500 0.059 0.000 2.057 18 R HA -0.050 4.289 4.340 -0.002 0.000 0.224 18 R C 2.407 178.681 176.300 -0.044 0.000 1.136 18 R CA 1.707 57.809 56.100 0.003 0.000 0.968 18 R CB -0.553 29.733 30.300 -0.024 0.000 0.863 18 R HN 0.625 nan 8.270 nan 0.000 0.433 19 S N 1.094 116.767 115.700 -0.044 0.000 2.399 19 S HA -0.015 4.453 4.470 -0.002 0.000 0.231 19 S C -0.996 173.507 174.600 -0.163 0.000 1.022 19 S CA 0.697 58.846 58.200 -0.083 0.000 0.983 19 S CB -1.036 62.141 63.200 -0.038 0.000 0.803 19 S HN 0.120 nan 8.310 nan 0.000 0.480 20 P HA 0.129 nan 4.420 nan 0.000 0.219 20 P C 1.423 178.660 177.300 -0.105 0.000 1.150 20 P CA 0.687 63.694 63.100 -0.155 0.000 0.814 20 P CB -0.146 31.527 31.700 -0.045 0.000 0.787 21 I N -0.074 120.458 120.570 -0.063 0.000 2.233 21 I HA -0.178 3.991 4.170 -0.002 0.000 0.243 21 I C 2.466 178.483 176.117 -0.168 0.000 1.093 21 I CA 1.411 62.690 61.300 -0.034 0.000 1.380 21 I CB -0.805 37.229 38.000 0.056 0.000 1.067 21 I HN -0.118 nan 8.210 nan 0.000 0.413 22 A N 0.094 122.739 122.820 -0.290 0.000 1.972 22 A HA -0.263 4.056 4.320 -0.002 0.000 0.219 22 A C 2.309 179.360 177.584 -0.888 0.000 1.169 22 A CA 1.908 53.599 52.037 -0.577 0.000 0.635 22 A CB -0.629 17.981 19.000 -0.650 0.000 0.810 22 A HN 0.529 nan 8.150 nan 0.000 0.446 23 E N -0.045 119.759 120.200 -0.660 0.000 2.072 23 E HA -0.097 4.252 4.350 -0.002 0.000 0.191 23 E C 2.091 178.603 176.600 -0.147 0.000 0.985 23 E CA 0.983 57.127 56.400 -0.428 0.000 0.801 23 E CB -0.250 29.357 29.700 -0.155 0.000 0.750 23 E HN 0.511 nan 8.360 nan 0.000 0.452 24 A N 0.609 123.361 122.820 -0.113 0.000 1.969 24 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 24 A C 2.358 179.926 177.584 -0.026 0.000 1.169 24 A CA 1.088 53.111 52.037 -0.025 0.000 0.635 24 A CB -0.447 18.555 19.000 0.003 0.000 0.810 24 A HN 0.230 nan 8.150 nan 0.000 0.445 25 V N -1.451 118.417 119.914 -0.077 0.000 2.307 25 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 25 V C 2.228 178.272 176.094 -0.083 0.000 1.045 25 V CA 2.049 64.298 62.300 -0.084 0.000 1.024 25 V CB -0.805 30.911 31.823 -0.179 0.000 0.651 25 V HN 0.643 nan 8.190 nan 0.000 0.449 26 F N 0.854 120.650 119.950 -0.258 0.000 2.216 26 F HA -0.168 4.358 4.527 -0.002 0.000 0.300 26 F C 2.539 178.270 175.800 -0.115 0.000 1.085 26 F CA 1.675 59.567 58.000 -0.179 0.000 1.326 26 F CB -0.200 38.723 39.000 -0.128 0.000 1.027 26 F HN -0.040 nan 8.300 nan 0.000 0.497 27 R N 0.016 120.509 120.500 -0.011 0.000 2.075 27 R HA -0.187 4.152 4.340 -0.002 0.000 0.232 27 R C 2.230 178.453 176.300 -0.129 0.000 1.126 27 R CA 1.593 57.664 56.100 -0.048 0.000 0.963 27 R CB -0.343 29.985 30.300 0.047 0.000 0.858 27 R HN 0.107 nan 8.270 nan 0.000 0.435 28 K N 1.026 121.367 120.400 -0.099 0.000 2.147 28 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 28 K C 1.827 178.338 176.600 -0.149 0.000 1.049 28 K CA 1.181 57.417 56.287 -0.084 0.000 0.936 28 K CB -0.177 32.301 32.500 -0.037 0.000 0.722 28 K HN 0.112 nan 8.250 nan 0.000 0.446 29 L N -0.547 120.524 121.223 -0.253 0.000 2.027 29 L HA -0.136 4.202 4.340 -0.002 0.000 0.206 29 L C 2.245 178.908 176.870 -0.345 0.000 1.074 29 L CA 0.887 55.545 54.840 -0.304 0.000 0.745 29 L CB -0.473 41.338 42.059 -0.413 0.000 0.898 29 L HN -0.004 nan 8.230 nan 0.000 0.433 30 V N -0.411 119.196 119.914 -0.512 0.000 2.343 30 V HA -0.295 3.824 4.120 -0.002 0.000 0.247 30 V C 2.592 178.579 176.094 -0.178 0.000 1.051 30 V CA 2.358 64.407 62.300 -0.419 0.000 1.036 30 V CB -0.589 30.911 31.823 -0.537 0.000 0.654 30 V HN 0.487 nan 8.190 nan 0.000 0.451 31 T N -0.448 114.024 114.554 -0.137 0.000 2.684 31 T HA -0.208 4.140 4.350 -0.002 0.000 0.267 31 T C 1.624 176.291 174.700 -0.056 0.000 1.036 31 T CA 1.759 63.823 62.100 -0.060 0.000 1.148 31 T CB -0.406 68.439 68.868 -0.039 0.000 0.863 31 T HN 0.458 nan 8.240 nan 0.000 0.436 32 D N 1.234 121.587 120.400 -0.078 0.000 2.218 32 D HA -0.047 4.592 4.640 -0.002 0.000 0.204 32 D C 1.958 178.224 176.300 -0.057 0.000 0.976 32 D CA 0.876 54.840 54.000 -0.060 0.000 0.853 32 D CB -0.190 40.573 40.800 -0.062 0.000 0.939 32 D HN 0.491 nan 8.370 nan 0.000 0.481 33 Q N 0.009 119.763 119.800 -0.077 0.000 2.320 33 Q HA 0.095 4.434 4.340 -0.002 0.000 0.201 33 Q C -0.112 175.878 176.000 -0.016 0.000 0.910 33 Q CA -0.197 55.575 55.803 -0.051 0.000 0.946 33 Q CB 0.327 29.023 28.738 -0.070 0.000 1.062 33 Q HN 0.130 nan 8.270 nan 0.000 0.503 34 N N 0.710 119.403 118.700 -0.012 0.000 2.741 34 N HA -0.196 4.543 4.740 -0.002 0.000 0.250 34 N C 0.217 175.751 175.510 0.039 0.000 1.115 34 N CA 1.186 54.244 53.050 0.012 0.000 0.724 34 N CB -1.186 37.308 38.487 0.011 0.000 1.090 34 N HN 0.543 nan 8.380 nan 0.000 0.558 35 I N -4.348 116.256 120.570 0.055 0.000 3.936 35 I HA 0.243 4.412 4.170 -0.002 0.000 0.330 35 I C 1.420 177.672 176.117 0.225 0.000 1.509 35 I CA -0.426 60.959 61.300 0.141 0.000 1.126 35 I CB 0.493 38.609 38.000 0.194 0.000 1.115 35 I HN -0.181 nan 8.210 nan 0.000 0.424 36 S N 1.837 117.620 115.700 0.139 0.000 2.374 36 S HA -0.181 4.288 4.470 -0.002 0.000 0.227 36 S C 1.349 176.066 174.600 0.196 0.000 1.037 36 S CA 1.987 60.288 58.200 0.168 0.000 1.024 36 S CB -0.374 62.885 63.200 0.098 0.000 0.861 36 S HN 0.586 nan 8.310 nan 0.000 0.456 37 D N 1.346 121.824 120.400 0.130 0.000 2.378 37 D HA -0.012 4.627 4.640 -0.002 0.000 0.222 37 D C 0.797 177.144 176.300 0.078 0.000 0.980 37 D CA 0.556 54.612 54.000 0.093 0.000 0.907 37 D CB -0.247 40.587 40.800 0.056 0.000 0.899 37 D HN 0.399 nan 8.370 nan 0.000 0.527 38 N N -0.683 118.080 118.700 0.106 0.000 2.205 38 N HA 0.021 4.760 4.740 -0.002 0.000 0.201 38 N C -0.343 175.066 175.510 -0.168 0.000 1.128 38 N CA 0.001 53.032 53.050 -0.032 0.000 0.867 38 N CB 0.642 39.094 38.487 -0.058 0.000 0.996 38 N HN 0.163 nan 8.380 nan 0.000 0.503 39 W N 0.453 121.806 121.300 0.088 0.000 2.736 39 W HA 0.518 5.178 4.660 -0.001 0.000 0.335 39 W C -0.585 176.021 176.519 0.144 0.000 1.059 39 W CA -0.610 56.822 57.345 0.146 0.000 1.226 39 W CB 1.575 31.152 29.460 0.196 0.000 1.416 39 W HN -0.420 nan 8.180 nan 0.000 0.505 40 V N 5.313 125.482 119.914 0.426 0.000 2.409 40 V HA 0.515 4.634 4.120 -0.002 0.000 0.291 40 V C -0.258 176.133 176.094 0.495 0.000 1.020 40 V CA -0.800 61.697 62.300 0.329 0.000 0.848 40 V CB 0.955 32.849 31.823 0.118 0.000 0.990 40 V HN 0.370 nan 8.190 nan 0.000 0.430 41 I N 3.940 124.781 120.570 0.451 0.000 2.647 41 I HA 0.694 4.863 4.170 -0.002 0.000 0.295 41 I C -0.978 175.365 176.117 0.377 0.000 1.078 41 I CA -0.342 61.234 61.300 0.459 0.000 1.048 41 I CB 2.452 40.742 38.000 0.483 0.000 1.239 41 I HN 0.544 nan 8.210 nan 0.000 0.421 42 D N 2.124 122.694 120.400 0.284 0.000 2.671 42 D HA 0.547 5.185 4.640 -0.002 0.000 0.273 42 D C -1.482 174.851 176.300 0.056 0.000 1.264 42 D CA -0.146 53.974 54.000 0.201 0.000 0.788 42 D CB 2.337 43.296 40.800 0.266 0.000 1.324 42 D HN 0.544 nan 8.370 nan 0.000 0.424 43 S N -0.343 115.364 115.700 0.012 0.000 2.570 43 S HA 0.975 5.444 4.470 -0.002 0.000 0.286 43 S C -0.110 174.493 174.600 0.006 0.000 1.099 43 S CA -0.460 57.688 58.200 -0.088 0.000 0.913 43 S CB 2.035 65.082 63.200 -0.255 0.000 1.085 43 S HN 0.676 nan 8.310 nan 0.000 0.480 44 G N -0.253 108.533 108.800 -0.024 0.000 2.684 44 G HA2 0.783 4.742 3.960 -0.002 0.000 0.290 44 G HA3 0.783 4.742 3.960 -0.002 0.000 0.290 44 G C -1.309 173.597 174.900 0.011 0.000 1.425 44 G CA -0.463 44.651 45.100 0.024 0.000 0.822 44 G HN 1.231 nan 8.290 nan 0.000 0.482 45 A N -0.484 122.356 122.820 0.033 0.000 2.340 45 A HA 0.702 5.021 4.320 -0.002 0.000 0.331 45 A C 1.013 178.613 177.584 0.027 0.000 1.140 45 A CA -0.446 51.612 52.037 0.035 0.000 0.801 45 A CB 1.740 20.778 19.000 0.062 0.000 1.234 45 A HN 1.055 nan 8.150 nan 0.000 0.469 46 V N 1.072 121.004 119.914 0.030 0.000 2.358 46 V HA -0.058 4.060 4.120 -0.002 0.000 0.246 46 V C 1.583 177.708 176.094 0.052 0.000 1.047 46 V CA 2.299 64.622 62.300 0.039 0.000 1.035 46 V CB -0.220 31.624 31.823 0.035 0.000 0.658 46 V HN 0.840 nan 8.190 nan 0.000 0.452 47 S N 0.276 116.011 115.700 0.059 0.000 2.617 47 S HA 0.170 4.639 4.470 -0.002 0.000 0.283 47 S C 0.731 175.397 174.600 0.110 0.000 1.189 47 S CA -0.202 58.050 58.200 0.087 0.000 1.036 47 S CB 1.345 64.598 63.200 0.088 0.000 1.014 47 S HN 0.608 nan 8.310 nan 0.000 0.522 48 D N 2.361 122.841 120.400 0.133 0.000 2.350 48 D HA -0.072 4.566 4.640 -0.002 0.000 0.213 48 D C 1.460 177.841 176.300 0.135 0.000 1.031 48 D CA -0.039 54.028 54.000 0.112 0.000 0.861 48 D CB -0.448 40.402 40.800 0.083 0.000 0.926 48 D HN 0.708 nan 8.370 nan 0.000 0.520 49 W N 1.764 123.062 121.300 -0.003 0.000 2.331 49 W HA -0.158 4.501 4.660 -0.002 0.000 0.291 49 W C -0.022 176.492 176.519 -0.008 0.000 1.214 49 W CA 1.423 58.763 57.345 -0.009 0.000 1.228 49 W CB -0.009 29.440 29.460 -0.019 0.000 1.135 49 W HN 0.042 nan 8.180 nan 0.000 0.537 50 N N -0.147 118.592 118.700 0.065 0.000 2.235 50 N HA 0.008 4.747 4.740 -0.002 0.000 0.231 50 N C -0.104 175.391 175.510 -0.024 0.000 1.177 50 N CA -0.155 52.883 53.050 -0.020 0.000 0.874 50 N CB 0.754 39.284 38.487 0.071 0.000 1.097 50 N HN -0.146 nan 8.380 nan 0.000 0.518 51 V N -0.827 119.072 119.914 -0.025 0.000 2.644 51 V HA 0.315 4.434 4.120 -0.002 0.000 0.305 51 V C 1.371 177.436 176.094 -0.049 0.000 1.053 51 V CA 0.707 62.993 62.300 -0.022 0.000 1.186 51 V CB 0.129 31.943 31.823 -0.016 0.000 0.895 51 V HN 0.456 nan 8.190 nan 0.000 0.490 52 G N 3.849 112.620 108.800 -0.049 0.000 2.268 52 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.240 52 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.240 52 G C 0.514 175.384 174.900 -0.050 0.000 1.010 52 G CA 0.346 45.410 45.100 -0.059 0.000 0.618 52 G HN 0.976 nan 8.290 nan 0.000 0.516 53 R N 1.037 121.516 120.500 -0.035 0.000 2.738 53 R HA 0.512 4.851 4.340 -0.002 0.000 0.268 53 R C 0.445 176.749 176.300 0.007 0.000 1.062 53 R CA 0.368 56.459 56.100 -0.014 0.000 1.158 53 R CB 0.463 30.761 30.300 -0.003 0.000 1.046 53 R HN 0.283 nan 8.270 nan 0.000 0.493 54 S N 2.136 117.846 115.700 0.016 0.000 2.652 54 S HA 0.280 4.749 4.470 -0.002 0.000 0.270 54 S C -2.102 172.538 174.600 0.065 0.000 1.243 54 S CA -1.189 57.032 58.200 0.034 0.000 0.999 54 S CB 0.884 64.097 63.200 0.021 0.000 0.973 54 S HN 0.427 nan 8.310 nan 0.000 0.544 55 P HA 0.013 nan 4.420 nan 0.000 0.268 55 P C -0.164 177.173 177.300 0.062 0.000 1.208 55 P CA -0.262 62.894 63.100 0.093 0.000 0.777 55 P CB 0.259 32.012 31.700 0.088 0.000 0.875 56 D N 2.362 122.810 120.400 0.079 0.000 2.419 56 D HA -0.051 4.588 4.640 -0.002 0.000 0.236 56 D C -1.284 174.976 176.300 -0.067 0.000 1.165 56 D CA -1.097 52.924 54.000 0.036 0.000 0.882 56 D CB 0.587 41.432 40.800 0.075 0.000 1.201 56 D HN 0.132 nan 8.370 nan 0.000 0.443 57 P HA -0.082 nan 4.420 nan 0.000 0.220 57 P C 1.070 178.225 177.300 -0.242 0.000 1.148 57 P CA 1.151 64.170 63.100 -0.135 0.000 0.803 57 P CB 0.207 31.843 31.700 -0.108 0.000 0.782 58 R N -0.417 119.820 120.500 -0.439 0.000 2.093 58 R HA 0.083 4.422 4.340 -0.002 0.000 0.224 58 R C 2.367 178.208 176.300 -0.766 0.000 1.101 58 R CA 1.214 56.842 56.100 -0.787 0.000 0.979 58 R CB -0.835 28.608 30.300 -1.428 0.000 0.877 58 R HN 0.122 nan 8.270 nan 0.000 0.441 59 A N 0.783 123.282 122.820 -0.535 0.000 1.873 59 A HA -0.086 4.233 4.320 -0.002 0.000 0.215 59 A C 2.315 179.849 177.584 -0.084 0.000 1.186 59 A CA 1.116 53.076 52.037 -0.129 0.000 0.616 59 A CB -0.619 18.416 19.000 0.057 0.000 0.823 59 A HN 0.080 nan 8.150 nan 0.000 0.442 60 V N 1.178 121.036 119.914 -0.094 0.000 2.231 60 V HA -0.324 3.795 4.120 -0.002 0.000 0.248 60 V C 3.068 179.118 176.094 -0.074 0.000 1.054 60 V CA 2.792 65.056 62.300 -0.059 0.000 1.015 60 V CB -1.036 30.758 31.823 -0.048 0.000 0.638 60 V HN 0.810 nan 8.190 nan 0.000 0.444 61 S N -0.979 114.653 115.700 -0.113 0.000 2.382 61 S HA -0.289 4.180 4.470 -0.002 0.000 0.228 61 S C 2.084 176.620 174.600 -0.107 0.000 1.027 61 S CA 1.583 59.717 58.200 -0.110 0.000 0.991 61 S CB -1.359 61.768 63.200 -0.122 0.000 0.823 61 S HN 0.670 nan 8.310 nan 0.000 0.469 62 C N 1.725 120.961 119.300 -0.108 0.000 2.429 62 C HA 0.104 4.563 4.460 -0.002 0.000 0.277 62 C C 2.584 177.549 174.990 -0.042 0.000 1.262 62 C CA 0.669 59.650 59.018 -0.062 0.000 1.733 62 C CB -1.736 26.013 27.740 0.016 0.000 2.010 62 C HN 0.666 nan 8.230 nan 0.000 0.483 63 L N 0.398 121.613 121.223 -0.012 0.000 2.131 63 L HA -0.087 4.252 4.340 -0.002 0.000 0.210 63 L C 2.902 179.764 176.870 -0.013 0.000 1.092 63 L CA 1.348 56.199 54.840 0.018 0.000 0.759 63 L CB -0.568 41.520 42.059 0.049 0.000 0.903 63 L HN 0.215 nan 8.230 nan 0.000 0.435 64 R N 0.106 120.577 120.500 -0.048 0.000 2.096 64 R HA -0.099 4.240 4.340 -0.002 0.000 0.235 64 R C 1.987 178.216 176.300 -0.119 0.000 1.127 64 R CA 0.930 56.992 56.100 -0.065 0.000 0.968 64 R CB -0.924 29.339 30.300 -0.061 0.000 0.861 64 R HN 0.315 nan 8.270 nan 0.000 0.440 65 N N 0.197 118.776 118.700 -0.201 0.000 2.272 65 N HA -0.146 4.593 4.740 -0.002 0.000 0.185 65 N C 0.706 175.924 175.510 -0.486 0.000 1.014 65 N CA 1.267 54.104 53.050 -0.356 0.000 0.870 65 N CB -0.205 37.977 38.487 -0.509 0.000 0.975 65 N HN 0.493 nan 8.380 nan 0.000 0.433 66 H N -1.431 117.523 119.070 -0.194 0.000 2.529 66 H HA 0.334 4.889 4.556 -0.001 0.000 0.277 66 H C 1.163 176.452 175.328 -0.064 0.000 1.004 66 H CA 0.355 56.304 56.048 -0.165 0.000 1.167 66 H CB 0.171 29.733 29.762 -0.332 0.000 1.445 66 H HN 0.183 nan 8.280 nan 0.000 0.554 67 G N 0.965 109.758 108.800 -0.012 0.000 2.160 67 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.251 67 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.251 67 G C 0.006 174.922 174.900 0.026 0.000 1.008 67 G CA 0.307 45.408 45.100 0.003 0.000 0.724 67 G HN 0.376 nan 8.290 nan 0.000 0.514 68 I N 0.216 120.810 120.570 0.039 0.000 2.562 68 I HA 0.455 4.624 4.170 -0.002 0.000 0.301 68 I C -0.094 176.041 176.117 0.030 0.000 1.003 68 I CA -1.039 60.289 61.300 0.047 0.000 1.127 68 I CB 1.706 39.755 38.000 0.083 0.000 1.304 68 I HN 0.004 nan 8.210 nan 0.000 0.446 69 N N 2.102 120.819 118.700 0.029 0.000 2.321 69 N HA 0.518 5.256 4.740 -0.002 0.000 0.290 69 N C -1.143 174.389 175.510 0.037 0.000 1.212 69 N CA -0.423 52.642 53.050 0.025 0.000 0.767 69 N CB 2.715 41.213 38.487 0.019 0.000 1.494 69 N HN 0.523 nan 8.380 nan 0.000 0.479 70 T N -1.283 113.295 114.554 0.041 0.000 2.896 70 T HA 0.664 5.012 4.350 -0.002 0.000 0.297 70 T C -0.846 173.895 174.700 0.068 0.000 1.108 70 T CA -0.342 61.795 62.100 0.061 0.000 1.004 70 T CB 1.411 70.320 68.868 0.069 0.000 1.159 70 T HN 0.470 nan 8.240 nan 0.000 0.499 71 A N 2.112 124.986 122.820 0.090 0.000 2.589 71 A HA 0.347 4.665 4.320 -0.002 0.000 0.283 71 A C 0.217 177.853 177.584 0.086 0.000 1.187 71 A CA -0.096 51.984 52.037 0.072 0.000 0.957 71 A CB -0.670 18.361 19.000 0.051 0.000 1.175 71 A HN 0.936 nan 8.150 nan 0.000 0.532 72 H N 1.612 120.702 119.070 0.033 0.000 3.001 72 H HA 0.294 4.849 4.556 -0.002 0.000 0.334 72 H C -0.004 175.341 175.328 0.028 0.000 1.034 72 H CA 1.373 57.443 56.048 0.036 0.000 1.420 72 H CB 0.383 30.169 29.762 0.041 0.000 1.405 72 H HN 0.236 nan 8.280 nan 0.000 0.593 73 K N 3.144 123.204 120.400 -0.566 0.000 2.207 73 K HA 0.576 4.894 4.320 -0.002 0.000 0.255 73 K C -0.644 175.667 176.600 -0.483 0.000 0.941 73 K CA -0.970 55.115 56.287 -0.336 0.000 0.825 73 K CB 1.883 34.254 32.500 -0.214 0.000 1.119 73 K HN 0.703 nan 8.250 nan 0.000 0.430 74 A N 2.923 125.663 122.820 -0.133 0.000 2.440 74 A HA 0.251 4.570 4.320 -0.002 0.000 0.251 74 A C -0.080 177.492 177.584 -0.021 0.000 1.089 74 A CA -0.044 51.996 52.037 0.004 0.000 0.779 74 A CB 0.046 19.100 19.000 0.091 0.000 1.022 74 A HN 0.902 nan 8.150 nan 0.000 0.492 75 R N 1.728 122.262 120.500 0.057 0.000 2.837 75 R HA 0.609 4.948 4.340 -0.002 0.000 0.271 75 R C -0.613 175.720 176.300 0.055 0.000 0.993 75 R CA -0.801 55.321 56.100 0.037 0.000 0.931 75 R CB 1.106 31.422 30.300 0.026 0.000 1.206 75 R HN 0.714 nan 8.270 nan 0.000 0.474 76 Q N 1.702 121.524 119.800 0.036 0.000 2.230 76 Q HA 0.292 4.630 4.340 -0.002 0.000 0.248 76 Q C -0.662 175.344 176.000 0.010 0.000 0.915 76 Q CA -0.882 54.941 55.803 0.032 0.000 0.900 76 Q CB 1.779 30.539 28.738 0.037 0.000 1.229 76 Q HN 0.530 nan 8.270 nan 0.000 0.439 77 V N 3.154 123.061 119.914 -0.011 0.000 2.740 77 V HA 0.156 4.275 4.120 -0.002 0.000 0.303 77 V C 0.585 176.657 176.094 -0.036 0.000 1.054 77 V CA 0.232 62.489 62.300 -0.072 0.000 1.106 77 V CB 0.782 32.541 31.823 -0.106 0.000 0.957 77 V HN 1.002 nan 8.190 nan 0.000 0.486 78 T N 1.198 115.711 114.554 -0.068 0.000 2.910 78 T HA 0.471 4.820 4.350 -0.002 0.000 0.287 78 T C 0.668 175.387 174.700 0.031 0.000 1.050 78 T CA -0.952 61.154 62.100 0.010 0.000 1.011 78 T CB 1.818 70.703 68.868 0.029 0.000 1.195 78 T HN 0.477 nan 8.240 nan 0.000 0.540 79 K N 0.195 120.687 120.400 0.152 0.000 2.097 79 K HA -0.084 4.235 4.320 -0.002 0.000 0.205 79 K C 1.801 178.544 176.600 0.237 0.000 1.050 79 K CA 1.556 58.023 56.287 0.300 0.000 0.938 79 K CB -0.159 32.472 32.500 0.218 0.000 0.718 79 K HN 0.623 nan 8.250 nan 0.000 0.442 80 E N 1.191 121.459 120.200 0.113 0.000 2.338 80 E HA -0.147 4.202 4.350 -0.002 0.000 0.197 80 E C 1.259 177.901 176.600 0.070 0.000 1.007 80 E CA 0.899 57.350 56.400 0.086 0.000 0.849 80 E CB -0.163 29.569 29.700 0.054 0.000 0.774 80 E HN 0.213 nan 8.360 nan 0.000 0.506 81 D N -0.045 120.355 120.400 -0.000 0.000 2.178 81 D HA -0.121 4.517 4.640 -0.002 0.000 0.201 81 D C 1.199 177.487 176.300 -0.021 0.000 0.980 81 D CA 0.810 54.829 54.000 0.031 0.000 0.842 81 D CB -0.153 40.499 40.800 -0.248 0.000 0.948 81 D HN 0.282 nan 8.370 nan 0.000 0.472 82 F N 0.249 120.266 119.950 0.113 0.000 2.407 82 F HA -0.077 4.449 4.527 -0.002 0.000 0.299 82 F C 2.306 178.137 175.800 0.053 0.000 1.097 82 F CA 0.277 58.320 58.000 0.071 0.000 1.422 82 F CB -0.214 38.807 39.000 0.035 0.000 1.067 82 F HN -0.097 nan 8.300 nan 0.000 0.539 83 V N -3.585 116.441 119.914 0.187 0.000 3.307 83 V HA 0.011 4.130 4.120 -0.002 0.000 0.253 83 V C 1.893 178.005 176.094 0.029 0.000 1.149 83 V CA 1.369 63.727 62.300 0.097 0.000 1.112 83 V CB -0.727 31.140 31.823 0.073 0.000 0.777 83 V HN 0.369 nan 8.190 nan 0.000 0.464 84 T N -2.771 111.789 114.554 0.011 0.000 3.040 84 T HA 0.306 4.655 4.350 -0.002 0.000 0.252 84 T C 0.365 174.927 174.700 -0.230 0.000 1.064 84 T CA 0.044 62.065 62.100 -0.133 0.000 1.110 84 T CB -0.436 68.296 68.868 -0.226 0.000 0.921 84 T HN 0.310 nan 8.240 nan 0.000 0.480 85 F N 2.437 122.352 119.950 -0.058 0.000 2.385 85 F HA 0.438 4.964 4.527 -0.002 0.000 0.336 85 F C 1.148 176.883 175.800 -0.108 0.000 1.100 85 F CA -1.147 56.813 58.000 -0.066 0.000 1.116 85 F CB 1.185 40.139 39.000 -0.077 0.000 1.166 85 F HN -0.092 nan 8.300 nan 0.000 0.511 86 D N 1.152 121.573 120.400 0.035 0.000 2.149 86 D HA -0.116 4.523 4.640 -0.002 0.000 0.201 86 D C -0.450 175.514 176.300 -0.559 0.000 0.972 86 D CA 1.750 55.574 54.000 -0.293 0.000 0.835 86 D CB 0.024 40.571 40.800 -0.422 0.000 0.966 86 D HN 0.345 nan 8.370 nan 0.000 0.476 87 Y N -0.820 119.566 120.300 0.144 0.000 2.492 87 Y HA 0.472 5.021 4.550 -0.002 0.000 0.346 87 Y C -0.284 175.532 175.900 -0.141 0.000 0.997 87 Y CA -0.858 57.258 58.100 0.027 0.000 1.025 87 Y CB 1.981 40.434 38.460 -0.013 0.000 1.263 87 Y HN -0.335 nan 8.280 nan 0.000 0.454 88 I N 4.677 125.244 120.570 -0.005 0.000 2.382 88 I HA 0.419 4.587 4.170 -0.002 0.000 0.286 88 I C -1.092 174.934 176.117 -0.152 0.000 1.002 88 I CA -0.504 60.698 61.300 -0.163 0.000 1.135 88 I CB 1.295 39.225 38.000 -0.116 0.000 1.288 88 I HN 0.383 nan 8.210 nan 0.000 0.448 89 L N 6.452 127.503 121.223 -0.286 0.000 2.356 89 L HA 0.587 4.926 4.340 -0.002 0.000 0.277 89 L C -0.285 176.534 176.870 -0.086 0.000 0.996 89 L CA -0.636 54.086 54.840 -0.197 0.000 0.822 89 L CB 1.740 43.570 42.059 -0.382 0.000 1.256 89 L HN 0.730 nan 8.230 nan 0.000 0.413 90 C N 1.139 120.423 119.300 -0.025 0.000 2.531 90 C HA 0.580 5.039 4.460 -0.002 0.000 0.369 90 C C 1.362 176.357 174.990 0.008 0.000 1.258 90 C CA -0.910 58.106 59.018 -0.004 0.000 1.876 90 C CB 1.492 29.232 27.740 -0.000 0.000 2.256 90 C HN 0.807 nan 8.230 nan 0.000 0.510 91 M N 1.561 121.163 119.600 0.003 0.000 2.299 91 M HA 0.166 4.645 4.480 -0.002 0.000 0.264 91 M C 0.261 176.560 176.300 -0.002 0.000 1.095 91 M CA 1.239 56.537 55.300 -0.002 0.000 1.165 91 M CB -1.367 31.227 32.600 -0.011 0.000 1.349 91 M HN 0.993 nan 8.290 nan 0.000 0.446 92 D N -0.734 119.666 120.400 -0.001 0.000 2.531 92 D HA 0.153 4.792 4.640 -0.002 0.000 0.244 92 D C 0.532 176.833 176.300 0.002 0.000 1.090 92 D CA -0.490 53.510 54.000 -0.001 0.000 0.989 92 D CB 0.617 41.414 40.800 -0.004 0.000 1.433 92 D HN 0.216 nan 8.370 nan 0.000 0.492 93 E N 0.088 120.289 120.200 0.000 0.000 2.160 93 E HA -0.199 4.149 4.350 -0.002 0.000 0.195 93 E C 1.034 177.635 176.600 0.003 0.000 0.991 93 E CA 1.231 57.632 56.400 0.001 0.000 0.810 93 E CB -0.285 29.414 29.700 -0.002 0.000 0.742 93 E HN 0.297 nan 8.360 nan 0.000 0.466 94 S N 1.580 117.281 115.700 0.001 0.000 2.356 94 S HA -0.143 4.326 4.470 -0.002 0.000 0.223 94 S C 1.666 176.271 174.600 0.008 0.000 1.032 94 S CA 1.445 59.646 58.200 0.002 0.000 1.005 94 S CB -0.451 62.748 63.200 -0.001 0.000 0.867 94 S HN 0.433 nan 8.310 nan 0.000 0.449 95 N N 1.117 119.822 118.700 0.008 0.000 2.149 95 N HA -0.106 4.633 4.740 -0.002 0.000 0.188 95 N C 1.684 177.208 175.510 0.024 0.000 1.019 95 N CA 0.930 53.989 53.050 0.015 0.000 0.857 95 N CB -0.217 38.276 38.487 0.011 0.000 0.997 95 N HN 0.174 nan 8.380 nan 0.000 0.426 96 L N 1.604 122.838 121.223 0.019 0.000 2.056 96 L HA -0.063 4.275 4.340 -0.002 0.000 0.207 96 L C 2.123 179.006 176.870 0.021 0.000 1.078 96 L CA 1.407 56.261 54.840 0.024 0.000 0.749 96 L CB -0.161 41.908 42.059 0.017 0.000 0.901 96 L HN 0.017 nan 8.230 nan 0.000 0.433 97 R N -0.309 120.198 120.500 0.012 0.000 2.080 97 R HA -0.162 4.176 4.340 -0.002 0.000 0.236 97 R C 1.927 178.234 176.300 0.011 0.000 1.137 97 R CA 1.672 57.776 56.100 0.007 0.000 0.943 97 R CB -0.844 29.457 30.300 0.002 0.000 0.846 97 R HN 0.396 nan 8.270 nan 0.000 0.431 98 D N 0.948 121.360 120.400 0.020 0.000 2.133 98 D HA -0.169 4.470 4.640 -0.002 0.000 0.195 98 D C 2.028 178.361 176.300 0.055 0.000 0.997 98 D CA 1.225 55.244 54.000 0.031 0.000 0.840 98 D CB -0.237 40.584 40.800 0.035 0.000 0.947 98 D HN 0.216 nan 8.370 nan 0.000 0.452 99 L N 0.751 122.024 121.223 0.082 0.000 2.056 99 L HA -0.114 4.225 4.340 -0.002 0.000 0.207 99 L C 2.184 179.075 176.870 0.035 0.000 1.078 99 L CA 0.753 55.689 54.840 0.160 0.000 0.749 99 L CB -0.424 41.767 42.059 0.220 0.000 0.901 99 L HN -0.032 nan 8.230 nan 0.000 0.433 100 N N 0.232 118.931 118.700 -0.001 0.000 2.149 100 N HA -0.216 4.522 4.740 -0.002 0.000 0.188 100 N C 1.925 177.370 175.510 -0.109 0.000 1.019 100 N CA 1.223 54.236 53.050 -0.062 0.000 0.857 100 N CB -0.227 38.242 38.487 -0.029 0.000 0.997 100 N HN 0.322 nan 8.380 nan 0.000 0.426 101 R N 1.465 121.924 120.500 -0.068 0.000 2.070 101 R HA -0.041 4.298 4.340 -0.002 0.000 0.233 101 R C 1.947 178.183 176.300 -0.107 0.000 1.137 101 R CA 1.415 57.476 56.100 -0.065 0.000 0.945 101 R CB 0.043 30.327 30.300 -0.027 0.000 0.845 101 R HN 0.109 nan 8.270 nan 0.000 0.430 102 K N 0.108 120.447 120.400 -0.102 0.000 2.147 102 K HA -0.109 4.210 4.320 -0.002 0.000 0.205 102 K C 2.169 178.509 176.600 -0.433 0.000 1.049 102 K CA 1.597 57.803 56.287 -0.135 0.000 0.936 102 K CB -0.071 32.470 32.500 0.069 0.000 0.722 102 K HN 0.310 nan 8.250 nan 0.000 0.446 103 S N 1.042 116.298 115.700 -0.739 0.000 2.399 103 S HA -0.172 4.296 4.470 -0.002 0.000 0.231 103 S C 1.524 175.843 174.600 -0.468 0.000 1.022 103 S CA 1.517 59.093 58.200 -1.040 0.000 0.983 103 S CB -0.527 62.185 63.200 -0.814 0.000 0.803 103 S HN 0.327 nan 8.310 nan 0.000 0.480 104 N N 1.747 120.276 118.700 -0.284 0.000 2.149 104 N HA -0.120 4.619 4.740 -0.002 0.000 0.188 104 N C 1.814 177.242 175.510 -0.137 0.000 1.019 104 N CA 1.371 54.322 53.050 -0.165 0.000 0.857 104 N CB -0.318 38.103 38.487 -0.110 0.000 0.997 104 N HN 0.577 nan 8.380 nan 0.000 0.426 105 Q N 0.391 120.103 119.800 -0.146 0.000 2.561 105 Q HA -0.029 4.310 4.340 -0.002 0.000 0.217 105 Q C -0.383 175.577 176.000 -0.066 0.000 0.980 105 Q CA 0.423 56.176 55.803 -0.083 0.000 0.927 105 Q CB 0.182 28.893 28.738 -0.046 0.000 0.980 105 Q HN 0.225 nan 8.270 nan 0.000 0.525 106 V N 0.163 120.012 119.914 -0.108 0.000 2.628 106 V HA 0.136 4.255 4.120 -0.002 0.000 0.306 106 V C 0.753 176.817 176.094 -0.050 0.000 1.045 106 V CA -0.704 61.562 62.300 -0.056 0.000 0.905 106 V CB 1.961 33.759 31.823 -0.041 0.000 0.997 106 V HN -0.003 nan 8.190 nan 0.000 0.436 107 K N 2.678 123.067 120.400 -0.019 0.000 2.099 107 K HA 0.036 4.355 4.320 -0.002 0.000 0.203 107 K C 0.526 177.120 176.600 -0.011 0.000 1.047 107 K CA 0.970 57.248 56.287 -0.016 0.000 0.963 107 K CB 0.205 32.701 32.500 -0.006 0.000 0.759 107 K HN 0.859 nan 8.250 nan 0.000 0.451 108 N N 1.090 119.792 118.700 0.002 0.000 3.044 108 N HA 0.067 4.806 4.740 -0.002 0.000 0.254 108 N C -1.417 174.108 175.510 0.025 0.000 1.253 108 N CA -0.491 52.565 53.050 0.009 0.000 0.944 108 N CB 0.192 38.685 38.487 0.011 0.000 1.217 108 N HN 0.053 nan 8.380 nan 0.000 0.498 109 C N 2.979 122.289 119.300 0.015 0.000 2.256 109 C HA 0.430 4.888 4.460 -0.002 0.000 0.333 109 C C 1.558 176.573 174.990 0.041 0.000 1.183 109 C CA -0.598 58.446 59.018 0.043 0.000 1.692 109 C CB -0.708 27.023 27.740 -0.016 0.000 2.274 109 C HN 0.785 nan 8.230 nan 0.000 0.509 110 R N 4.244 124.777 120.500 0.055 0.000 2.312 110 R HA 0.394 4.733 4.340 -0.002 0.000 0.205 110 R C 0.485 176.789 176.300 0.007 0.000 0.904 110 R CA 0.618 56.728 56.100 0.017 0.000 1.052 110 R CB -0.496 29.802 30.300 -0.005 0.000 1.014 110 R HN 0.579 nan 8.270 nan 0.000 0.503 111 A N 1.521 124.380 122.820 0.065 0.000 2.363 111 A HA 0.329 4.647 4.320 -0.002 0.000 0.270 111 A C -0.572 177.039 177.584 0.045 0.000 1.121 111 A CA -0.495 51.575 52.037 0.054 0.000 0.800 111 A CB 0.305 19.395 19.000 0.150 0.000 1.052 111 A HN 0.351 nan 8.150 nan 0.000 0.493 112 K N 2.820 123.212 120.400 -0.013 0.000 2.227 112 K HA 0.528 4.847 4.320 -0.002 0.000 0.280 112 K C -1.212 175.462 176.600 0.124 0.000 1.041 112 K CA -0.177 56.148 56.287 0.062 0.000 0.905 112 K CB 0.332 32.891 32.500 0.098 0.000 1.068 112 K HN 0.639 nan 8.250 nan 0.000 0.470 113 I N 5.109 125.750 120.570 0.118 0.000 2.362 113 I HA 0.258 4.426 4.170 -0.002 0.000 0.289 113 I C -0.400 175.775 176.117 0.097 0.000 0.994 113 I CA -0.430 60.936 61.300 0.110 0.000 1.158 113 I CB 1.509 39.581 38.000 0.121 0.000 1.315 113 I HN 0.725 nan 8.210 nan 0.000 0.451 114 E N 6.192 126.445 120.200 0.089 0.000 2.430 114 E HA 0.508 4.857 4.350 -0.002 0.000 0.279 114 E C -1.419 175.215 176.600 0.057 0.000 1.003 114 E CA -1.070 55.378 56.400 0.081 0.000 0.801 114 E CB 1.889 31.660 29.700 0.118 0.000 1.313 114 E HN 0.333 nan 8.360 nan 0.000 0.459 115 L N 2.276 123.523 121.223 0.041 0.000 2.410 115 L HA 0.044 4.383 4.340 -0.002 0.000 0.273 115 L C 1.361 178.282 176.870 0.086 0.000 1.152 115 L CA -0.379 54.483 54.840 0.036 0.000 0.855 115 L CB 0.463 42.529 42.059 0.012 0.000 1.129 115 L HN 0.653 nan 8.230 nan 0.000 0.463 116 L N 4.228 125.498 121.223 0.078 0.000 2.012 116 L HA -0.101 4.238 4.340 -0.002 0.000 0.210 116 L C 2.185 179.162 176.870 0.178 0.000 1.073 116 L CA 2.350 57.266 54.840 0.126 0.000 0.748 116 L CB -0.896 41.195 42.059 0.052 0.000 0.891 116 L HN 0.748 nan 8.230 nan 0.000 0.431 117 G N -1.331 107.516 108.800 0.079 0.000 2.479 117 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.220 117 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.220 117 G C 1.538 176.453 174.900 0.026 0.000 1.115 117 G CA 1.022 46.151 45.100 0.049 0.000 0.757 117 G HN 0.645 nan 8.290 nan 0.000 0.560 118 S N -0.956 114.736 115.700 -0.014 0.000 2.595 118 S HA -0.005 4.463 4.470 -0.002 0.000 0.235 118 S C 1.693 176.129 174.600 -0.274 0.000 0.974 118 S CA 0.567 58.680 58.200 -0.145 0.000 0.942 118 S CB -0.455 62.616 63.200 -0.214 0.000 0.766 118 S HN 0.496 nan 8.310 nan 0.000 0.536 119 Y N 0.941 121.258 120.300 0.027 0.000 2.458 119 Y HA 0.332 4.880 4.550 -0.002 0.000 0.254 119 Y C 0.835 176.754 175.900 0.032 0.000 1.120 119 Y CA -0.593 57.536 58.100 0.048 0.000 1.282 119 Y CB 0.115 38.626 38.460 0.085 0.000 1.109 119 Y HN 0.249 nan 8.280 nan 0.000 0.526 120 D N 1.882 122.356 120.400 0.123 0.000 2.434 120 D HA -0.012 4.627 4.640 -0.002 0.000 0.252 120 D C -1.711 174.617 176.300 0.047 0.000 1.185 120 D CA -1.730 52.313 54.000 0.072 0.000 0.886 120 D CB 1.259 42.080 40.800 0.036 0.000 1.148 120 D HN 0.060 nan 8.370 nan 0.000 0.483 121 P HA -0.101 nan 4.420 nan 0.000 0.223 121 P C 0.702 178.012 177.300 0.017 0.000 1.151 121 P CA 0.990 64.109 63.100 0.031 0.000 0.787 121 P CB 0.243 31.962 31.700 0.031 0.000 0.788 122 Q N -0.496 119.312 119.800 0.014 0.000 2.403 122 Q HA 0.055 4.393 4.340 -0.002 0.000 0.203 122 Q C 0.146 176.149 176.000 0.004 0.000 0.932 122 Q CA 0.088 55.895 55.803 0.007 0.000 0.945 122 Q CB 0.010 28.750 28.738 0.004 0.000 1.045 122 Q HN 0.020 nan 8.270 nan 0.000 0.511 123 K N -0.437 119.966 120.400 0.005 0.000 3.341 123 K HA -0.193 4.125 4.320 -0.002 0.000 0.305 123 K C -0.780 175.818 176.600 -0.003 0.000 1.270 123 K CA 0.850 57.136 56.287 -0.001 0.000 0.897 123 K CB -2.136 30.362 32.500 -0.004 0.000 1.264 123 K HN 0.491 nan 8.250 nan 0.000 0.468 124 Q N 1.172 120.971 119.800 -0.001 0.000 2.381 124 Q HA 0.227 4.566 4.340 -0.002 0.000 0.243 124 Q C 1.603 177.601 176.000 -0.004 0.000 1.154 124 Q CA -0.206 55.595 55.803 -0.004 0.000 0.899 124 Q CB 0.426 29.161 28.738 -0.005 0.000 1.396 124 Q HN 0.226 nan 8.270 nan 0.000 0.485 125 L N 2.568 123.787 121.223 -0.007 0.000 2.042 125 L HA -0.122 4.216 4.340 -0.002 0.000 0.210 125 L C 1.126 177.993 176.870 -0.005 0.000 1.076 125 L CA 1.087 55.922 54.840 -0.008 0.000 0.749 125 L CB 0.075 42.127 42.059 -0.012 0.000 0.893 125 L HN 0.623 nan 8.230 nan 0.000 0.432 126 I N -0.121 120.444 120.570 -0.007 0.000 2.365 126 I HA 0.231 4.400 4.170 -0.002 0.000 0.291 126 I C -0.434 175.675 176.117 -0.013 0.000 1.004 126 I CA -0.265 61.030 61.300 -0.009 0.000 1.311 126 I CB 1.018 39.013 38.000 -0.008 0.000 1.401 126 I HN -0.097 nan 8.210 nan 0.000 0.491 127 I N 7.775 128.335 120.570 -0.017 0.000 2.328 127 I HA 0.272 4.441 4.170 -0.002 0.000 0.287 127 I C 0.007 176.103 176.117 -0.034 0.000 1.012 127 I CA -0.657 60.626 61.300 -0.028 0.000 1.195 127 I CB 0.752 38.733 38.000 -0.032 0.000 1.350 127 I HN 0.567 nan 8.210 nan 0.000 0.464 128 E N 4.289 124.465 120.200 -0.040 0.000 2.383 128 E HA 0.027 4.375 4.350 -0.002 0.000 0.264 128 E C -0.481 176.079 176.600 -0.068 0.000 1.050 128 E CA -0.330 56.045 56.400 -0.042 0.000 0.896 128 E CB 1.007 30.685 29.700 -0.037 0.000 0.982 128 E HN 0.404 nan 8.360 nan 0.000 0.424 129 D N 2.900 123.273 120.400 -0.045 0.000 2.371 129 D HA 0.042 4.681 4.640 -0.002 0.000 0.256 129 D C -1.638 174.602 176.300 -0.100 0.000 1.193 129 D CA -1.680 52.289 54.000 -0.051 0.000 0.881 129 D CB 0.856 41.660 40.800 0.007 0.000 1.143 129 D HN 0.095 nan 8.370 nan 0.000 0.473 130 P HA -0.005 nan 4.420 nan 0.000 0.267 130 P C 1.229 178.320 177.300 -0.348 0.000 1.289 130 P CA -0.097 62.719 63.100 -0.473 0.000 0.866 130 P CB 0.053 31.049 31.700 -1.174 0.000 1.309 131 Y N 1.412 121.561 120.300 -0.252 0.000 2.062 131 Y HA -0.300 4.249 4.550 -0.002 0.000 0.276 131 Y C 1.485 177.266 175.900 -0.199 0.000 1.189 131 Y CA 2.062 60.052 58.100 -0.183 0.000 1.130 131 Y CB -0.929 37.338 38.460 -0.322 0.000 0.959 131 Y HN -0.114 nan 8.280 nan 0.000 0.499 132 Y N 0.030 120.381 120.300 0.086 0.000 2.490 132 Y HA 0.222 4.771 4.550 -0.002 0.000 0.281 132 Y C 1.605 177.502 175.900 -0.004 0.000 1.174 132 Y CA -0.263 57.848 58.100 0.018 0.000 1.295 132 Y CB -0.474 38.038 38.460 0.087 0.000 1.062 132 Y HN 0.107 nan 8.280 nan 0.000 0.522 133 G N 0.491 109.336 108.800 0.075 0.000 2.510 133 G HA2 0.255 4.214 3.960 -0.002 0.000 0.280 133 G HA3 0.255 4.214 3.960 -0.002 0.000 0.280 133 G C -0.172 174.797 174.900 0.114 0.000 1.386 133 G CA -0.552 44.582 45.100 0.057 0.000 1.047 133 G HN 0.287 nan 8.290 nan 0.000 0.527 134 N N -1.718 117.059 118.700 0.129 0.000 2.992 134 N HA 0.267 5.006 4.740 -0.002 0.000 0.338 134 N C 0.152 175.836 175.510 0.289 0.000 1.376 134 N CA -0.515 52.633 53.050 0.163 0.000 0.778 134 N CB 0.095 38.634 38.487 0.087 0.000 1.232 134 N HN 0.233 nan 8.380 nan 0.000 0.581 135 D N -0.769 119.737 120.400 0.176 0.000 2.269 135 D HA 0.097 4.736 4.640 -0.002 0.000 0.208 135 D C 1.400 177.805 176.300 0.175 0.000 0.963 135 D CA 1.274 55.372 54.000 0.164 0.000 0.864 135 D CB -0.339 40.479 40.800 0.031 0.000 0.936 135 D HN 0.630 nan 8.370 nan 0.000 0.505 136 A N 0.393 123.289 122.820 0.126 0.000 2.067 136 A HA -0.082 4.237 4.320 -0.002 0.000 0.217 136 A C 1.562 179.208 177.584 0.103 0.000 1.156 136 A CA 0.842 52.940 52.037 0.100 0.000 0.683 136 A CB 0.009 19.047 19.000 0.064 0.000 0.808 136 A HN 0.029 nan 8.150 nan 0.000 0.455 137 D N -0.912 119.547 120.400 0.098 0.000 2.234 137 D HA -0.037 4.602 4.640 -0.002 0.000 0.205 137 D C 1.297 177.584 176.300 -0.022 0.000 0.962 137 D CA 0.828 54.829 54.000 0.002 0.000 0.855 137 D CB -0.190 40.558 40.800 -0.086 0.000 0.951 137 D HN 0.492 nan 8.370 nan 0.000 0.500 138 F N 1.404 121.374 119.950 0.033 0.000 2.163 138 F HA -0.100 4.426 4.527 -0.002 0.000 0.297 138 F C 2.503 178.351 175.800 0.080 0.000 1.094 138 F CA 0.789 58.815 58.000 0.044 0.000 1.290 138 F CB -0.157 38.858 39.000 0.025 0.000 1.017 138 F HN -0.141 nan 8.300 nan 0.000 0.483 139 E N 0.559 120.911 120.200 0.253 0.000 2.118 139 E HA -0.202 4.147 4.350 -0.002 0.000 0.195 139 E C 2.153 178.867 176.600 0.191 0.000 0.992 139 E CA 2.207 58.735 56.400 0.213 0.000 0.804 139 E CB -0.595 29.201 29.700 0.160 0.000 0.741 139 E HN 0.396 nan 8.360 nan 0.000 0.458 140 T N -2.127 112.498 114.554 0.118 0.000 2.777 140 T HA -0.107 4.242 4.350 -0.002 0.000 0.266 140 T C 1.999 176.731 174.700 0.053 0.000 1.040 140 T CA 1.402 63.545 62.100 0.072 0.000 1.141 140 T CB -0.770 68.116 68.868 0.031 0.000 0.868 140 T HN 0.019 nan 8.240 nan 0.000 0.444 141 V N 0.930 120.868 119.914 0.040 0.000 2.295 141 V HA -0.120 3.999 4.120 -0.002 0.000 0.246 141 V C 2.291 178.404 176.094 0.031 0.000 1.049 141 V CA 1.963 64.267 62.300 0.006 0.000 1.024 141 V CB -1.130 30.674 31.823 -0.031 0.000 0.648 141 V HN 0.604 nan 8.190 nan 0.000 0.447 142 Y N 1.276 121.562 120.300 -0.024 0.000 2.081 142 Y HA -0.317 4.232 4.550 -0.002 0.000 0.280 142 Y C 2.736 178.570 175.900 -0.110 0.000 1.163 142 Y CA 2.120 60.175 58.100 -0.074 0.000 1.135 142 Y CB -0.388 38.019 38.460 -0.088 0.000 0.970 142 Y HN 0.212 nan 8.280 nan 0.000 0.498 143 Q N 0.550 120.324 119.800 -0.044 0.000 2.112 143 Q HA -0.274 4.065 4.340 -0.002 0.000 0.206 143 Q C 2.163 178.058 176.000 -0.175 0.000 0.987 143 Q CA 2.394 58.118 55.803 -0.131 0.000 0.858 143 Q CB -0.564 28.194 28.738 0.033 0.000 0.905 143 Q HN 0.735 nan 8.270 nan 0.000 0.420 144 Q N -0.611 119.122 119.800 -0.111 0.000 2.083 144 Q HA -0.090 4.248 4.340 -0.002 0.000 0.198 144 Q C 2.480 178.403 176.000 -0.129 0.000 0.969 144 Q CA 1.379 57.127 55.803 -0.091 0.000 0.838 144 Q CB -0.196 28.510 28.738 -0.053 0.000 0.900 144 Q HN 0.384 nan 8.270 nan 0.000 0.436 145 C N 0.310 119.502 119.300 -0.179 0.000 2.413 145 C HA -0.104 4.355 4.460 -0.002 0.000 0.276 145 C C 2.737 177.583 174.990 -0.241 0.000 1.248 145 C CA 0.395 59.290 59.018 -0.205 0.000 1.742 145 C CB -0.916 26.674 27.740 -0.250 0.000 2.017 145 C HN 0.330 nan 8.230 nan 0.000 0.481 146 V N 0.857 120.540 119.914 -0.384 0.000 2.252 146 V HA -0.280 3.839 4.120 -0.002 0.000 0.249 146 V C 2.646 178.638 176.094 -0.170 0.000 1.056 146 V CA 2.070 64.162 62.300 -0.347 0.000 1.022 146 V CB -0.680 30.850 31.823 -0.488 0.000 0.641 146 V HN 0.505 nan 8.190 nan 0.000 0.445 147 R N -0.890 119.530 120.500 -0.133 0.000 2.083 147 R HA -0.191 4.147 4.340 -0.002 0.000 0.237 147 R C 2.359 178.658 176.300 -0.001 0.000 1.137 147 R CA 2.049 58.118 56.100 -0.052 0.000 0.951 147 R CB -0.708 29.571 30.300 -0.034 0.000 0.851 147 R HN 0.532 nan 8.270 nan 0.000 0.434 148 C N -0.573 118.728 119.300 0.001 0.000 2.453 148 C HA -0.096 4.363 4.460 -0.002 0.000 0.277 148 C C 2.895 177.934 174.990 0.082 0.000 1.262 148 C CA 0.132 59.194 59.018 0.074 0.000 1.718 148 C CB -0.808 26.977 27.740 0.075 0.000 2.031 148 C HN 0.629 nan 8.230 nan 0.000 0.480 149 C N 0.580 119.909 119.300 0.048 0.000 2.440 149 C HA -0.070 4.388 4.460 -0.002 0.000 0.278 149 C C 2.818 177.909 174.990 0.169 0.000 1.295 149 C CA 0.625 59.752 59.018 0.182 0.000 1.738 149 C CB -1.420 26.477 27.740 0.261 0.000 1.987 149 C HN 0.583 nan 8.230 nan 0.000 0.492 150 R N 1.351 121.877 120.500 0.044 0.000 2.096 150 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 150 R C 2.370 178.687 176.300 0.027 0.000 1.127 150 R CA 1.671 57.773 56.100 0.003 0.000 0.968 150 R CB -0.436 29.850 30.300 -0.024 0.000 0.861 150 R HN 0.563 nan 8.270 nan 0.000 0.440 151 A N 0.622 123.482 122.820 0.066 0.000 1.968 151 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 151 A C 1.894 179.521 177.584 0.071 0.000 1.169 151 A CA 0.669 52.762 52.037 0.093 0.000 0.638 151 A CB -0.501 18.592 19.000 0.154 0.000 0.812 151 A HN 0.368 nan 8.150 nan 0.000 0.446 152 F N 0.515 120.351 119.950 -0.191 0.000 2.095 152 F HA -0.174 4.352 4.527 -0.002 0.000 0.298 152 F C 1.758 177.427 175.800 -0.218 0.000 1.104 152 F CA 1.827 59.513 58.000 -0.523 0.000 1.232 152 F CB -0.377 38.166 39.000 -0.761 0.000 0.987 152 F HN 0.201 nan 8.300 nan 0.000 0.475 153 L N 0.985 122.041 121.223 -0.278 0.000 2.046 153 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 153 L C 2.229 178.976 176.870 -0.205 0.000 1.077 153 L CA 1.858 56.517 54.840 -0.302 0.000 0.747 153 L CB -1.035 40.935 42.059 -0.148 0.000 0.896 153 L HN 0.143 nan 8.230 nan 0.000 0.432 154 E N 0.431 120.557 120.200 -0.123 0.000 2.204 154 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 154 E C 1.940 178.509 176.600 -0.051 0.000 0.989 154 E CA 1.451 57.814 56.400 -0.060 0.000 0.824 154 E CB -0.274 29.410 29.700 -0.026 0.000 0.756 154 E HN 0.744 nan 8.360 nan 0.000 0.477 155 K N 0.596 120.948 120.400 -0.081 0.000 2.379 155 K HA 0.065 4.383 4.320 -0.002 0.000 0.194 155 K C 1.847 178.408 176.600 -0.065 0.000 1.031 155 K CA 0.746 57.014 56.287 -0.032 0.000 1.037 155 K CB 0.312 32.843 32.500 0.052 0.000 0.824 155 K HN 0.078 nan 8.250 nan 0.000 0.516 156 V N -1.165 118.635 119.914 -0.190 0.000 3.523 156 V HA 0.202 4.321 4.120 -0.002 0.000 0.255 156 V C 1.215 177.318 176.094 0.015 0.000 1.226 156 V CA -0.251 61.968 62.300 -0.135 0.000 1.092 156 V CB -0.470 31.117 31.823 -0.394 0.000 0.817 156 V HN 0.277 nan 8.190 nan 0.000 0.458 157 R N 0.000 120.512 120.500 0.020 0.000 2.786 157 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 157 R CA 0.000 56.170 56.100 0.116 0.000 0.921 157 R CB 0.000 30.324 30.300 0.040 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535