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 5i1b_1_A DATA FIRST_RESID 3 DATA SEQUENCE VRSLNCTLRD SQQKSLVMSG PYELKALHLQ GQDMEQQVVF SMSFVQGEES DATA SEQUENCE NDKIPVALGL KEKNLYLSCV LKDDKPTLQL ESVDPKNYPK KKMEKRFVFN DATA SEQUENCE KIEINNKLEF ESAQFPNWYI STSQAENMPV FLGGTKGGQD ITDFTMQFVS DATA SEQUENCE S 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.158 176.094 0.107 0.000 1.182 3 V CA 0.000 62.347 62.300 0.079 0.000 1.235 3 V CB 0.000 31.863 31.823 0.066 0.000 1.184 4 R N 3.412 124.009 120.500 0.162 0.000 2.460 4 R HA 0.881 5.212 4.340 -0.016 0.000 0.303 4 R C -0.567 175.926 176.300 0.323 0.000 0.968 4 R CA -0.277 55.940 56.100 0.195 0.000 0.889 4 R CB 2.130 32.525 30.300 0.159 0.000 1.123 4 R HN 0.794 nan 8.270 nan 0.000 0.455 5 S N 2.032 117.893 115.700 0.268 0.000 2.632 5 S HA 0.670 5.130 4.470 -0.016 0.000 0.289 5 S C -1.093 173.677 174.600 0.284 0.000 1.115 5 S CA -0.824 57.538 58.200 0.270 0.000 0.889 5 S CB 1.567 64.861 63.200 0.156 0.000 1.116 5 S HN 0.299 nan 8.310 nan 0.000 0.486 6 L N 1.315 122.705 121.223 0.279 0.000 2.409 6 L HA 0.525 4.855 4.340 -0.016 0.000 0.262 6 L C -0.570 176.393 176.870 0.156 0.000 0.992 6 L CA -0.669 54.329 54.840 0.263 0.000 0.817 6 L CB 1.916 44.196 42.059 0.369 0.000 1.350 6 L HN 0.580 nan 8.230 nan 0.000 0.411 7 N N 0.844 119.631 118.700 0.145 0.000 2.473 7 N HA 0.750 5.480 4.740 -0.016 0.000 0.291 7 N C -1.078 174.475 175.510 0.073 0.000 1.083 7 N CA -0.533 52.571 53.050 0.089 0.000 0.951 7 N CB 1.818 40.349 38.487 0.074 0.000 1.164 7 N HN 0.654 nan 8.380 nan 0.000 0.480 8 C N -0.886 118.439 119.300 0.041 0.000 3.292 8 C HA 0.637 5.088 4.460 -0.016 0.000 0.338 8 C C -0.275 174.755 174.990 0.067 0.000 1.323 8 C CA -1.082 57.932 59.018 -0.007 0.000 1.232 8 C CB 0.844 28.493 27.740 -0.153 0.000 1.517 8 C HN 0.748 nan 8.230 nan 0.000 0.470 9 T N -0.271 114.313 114.554 0.051 0.000 2.932 9 T HA 0.796 5.137 4.350 -0.016 0.000 0.289 9 T C -0.843 173.906 174.700 0.083 0.000 1.039 9 T CA -0.698 61.468 62.100 0.109 0.000 1.024 9 T CB 1.340 70.245 68.868 0.061 0.000 1.090 9 T HN 0.869 nan 8.240 nan 0.000 0.496 10 L N 1.320 122.618 121.223 0.125 0.000 2.346 10 L HA 0.681 5.011 4.340 -0.016 0.000 0.274 10 L C 0.268 177.252 176.870 0.191 0.000 1.007 10 L CA -1.031 53.869 54.840 0.101 0.000 0.818 10 L CB 2.074 44.071 42.059 -0.104 0.000 1.284 10 L HN 0.589 nan 8.230 nan 0.000 0.424 11 R N 1.115 121.762 120.500 0.244 0.000 2.575 11 R HA 0.282 4.613 4.340 -0.016 0.000 0.293 11 R C -1.267 175.147 176.300 0.189 0.000 0.983 11 R CA -0.903 55.309 56.100 0.186 0.000 0.887 11 R CB 2.475 32.834 30.300 0.099 0.000 1.184 11 R HN 0.718 nan 8.270 nan 0.000 0.445 12 D N 0.709 121.124 120.400 0.025 0.000 2.369 12 D HA -0.067 4.563 4.640 -0.016 0.000 0.241 12 D C 0.889 177.049 176.300 -0.233 0.000 1.271 12 D CA -0.279 53.481 54.000 -0.399 0.000 0.942 12 D CB 0.632 41.133 40.800 -0.499 0.000 1.129 12 D HN 0.415 nan 8.370 nan 0.000 0.476 13 S N -1.201 114.325 115.700 -0.290 0.000 2.555 13 S HA -0.147 4.313 4.470 -0.016 0.000 0.230 13 S C 1.151 175.706 174.600 -0.074 0.000 0.978 13 S CA 0.401 58.516 58.200 -0.142 0.000 0.934 13 S CB -0.452 62.664 63.200 -0.139 0.000 0.766 13 S HN 0.559 nan 8.310 nan 0.000 0.533 14 Q N 0.275 120.035 119.800 -0.068 0.000 2.246 14 Q HA 0.167 4.498 4.340 -0.016 0.000 0.202 14 Q C -0.158 175.895 176.000 0.087 0.000 0.883 14 Q CA -0.086 55.732 55.803 0.025 0.000 0.952 14 Q CB 0.137 28.906 28.738 0.052 0.000 1.078 14 Q HN 0.530 nan 8.270 nan 0.000 0.493 15 Q N -0.683 119.128 119.800 0.019 0.000 2.489 15 Q HA -0.174 4.156 4.340 -0.016 0.000 0.259 15 Q C -0.707 175.277 176.000 -0.027 0.000 0.934 15 Q CA 1.054 56.883 55.803 0.042 0.000 1.131 15 Q CB -1.794 27.012 28.738 0.112 0.000 1.472 15 Q HN 0.406 nan 8.270 nan 0.000 0.560 16 K N 0.969 121.262 120.400 -0.178 0.000 2.270 16 K HA 0.450 4.760 4.320 -0.016 0.000 0.276 16 K C 0.312 176.868 176.600 -0.074 0.000 1.023 16 K CA -0.099 56.014 56.287 -0.289 0.000 0.955 16 K CB 0.868 33.146 32.500 -0.370 0.000 0.975 16 K HN -0.023 nan 8.250 nan 0.000 0.471 17 S N 1.719 117.392 115.700 -0.045 0.000 2.646 17 S HA 0.374 4.834 4.470 -0.016 0.000 0.276 17 S C -0.497 174.120 174.600 0.028 0.000 1.222 17 S CA -0.801 57.409 58.200 0.017 0.000 1.014 17 S CB 0.635 63.845 63.200 0.017 0.000 0.991 17 S HN 0.238 nan 8.310 nan 0.000 0.533 18 L N 2.448 123.704 121.223 0.054 0.000 2.307 18 L HA 0.669 5.000 4.340 -0.016 0.000 0.284 18 L C -0.290 176.576 176.870 -0.007 0.000 1.023 18 L CA -0.281 54.593 54.840 0.056 0.000 0.810 18 L CB 1.408 43.550 42.059 0.139 0.000 1.231 18 L HN 0.538 nan 8.230 nan 0.000 0.423 19 V N 0.935 120.839 119.914 -0.017 0.000 3.078 19 V HA 0.613 4.724 4.120 -0.016 0.000 0.311 19 V C -0.220 175.842 176.094 -0.052 0.000 1.138 19 V CA -0.990 61.280 62.300 -0.051 0.000 1.007 19 V CB 2.314 34.117 31.823 -0.034 0.000 1.045 19 V HN 0.608 nan 8.190 nan 0.000 0.432 20 M N 2.789 122.340 119.600 -0.081 0.000 2.188 20 M HA 0.270 4.740 4.480 -0.016 0.000 0.354 20 M C 1.139 177.411 176.300 -0.047 0.000 1.342 20 M CA 0.194 55.449 55.300 -0.076 0.000 1.117 20 M CB 1.597 34.130 32.600 -0.111 0.000 1.670 20 M HN 1.081 nan 8.290 nan 0.000 0.466 21 S N 1.760 117.444 115.700 -0.026 0.000 2.412 21 S HA 0.283 4.744 4.470 -0.016 0.000 0.223 21 S C 0.915 175.500 174.600 -0.024 0.000 1.048 21 S CA 0.225 58.417 58.200 -0.012 0.000 0.954 21 S CB 0.227 63.433 63.200 0.010 0.000 0.840 21 S HN 0.823 nan 8.310 nan 0.000 0.503 22 G N 1.090 109.872 108.800 -0.032 0.000 3.166 22 G HA2 0.529 4.480 3.960 -0.016 0.000 0.267 22 G HA3 0.529 4.480 3.960 -0.016 0.000 0.267 22 G C -2.405 172.413 174.900 -0.137 0.000 1.256 22 G CA -0.837 44.230 45.100 -0.056 0.000 0.859 22 G HN 0.061 nan 8.290 nan 0.000 0.590 23 P HA 0.033 nan 4.420 nan 0.000 0.221 23 P C -0.081 176.758 177.300 -0.768 0.000 1.150 23 P CA 1.217 63.968 63.100 -0.581 0.000 0.800 23 P CB 0.132 31.369 31.700 -0.770 0.000 0.787 24 Y N -1.203 119.098 120.300 0.003 0.000 2.719 24 Y HA 0.454 5.000 4.550 -0.006 0.000 0.251 24 Y C 0.512 176.426 175.900 0.023 0.000 1.159 24 Y CA -0.758 57.351 58.100 0.015 0.000 1.166 24 Y CB 0.504 38.976 38.460 0.020 0.000 1.219 24 Y HN -0.057 nan 8.280 nan 0.000 0.551 25 E N 0.407 120.670 120.200 0.104 0.000 2.356 25 E HA 0.585 4.925 4.350 -0.016 0.000 0.275 25 E C -1.930 174.697 176.600 0.045 0.000 0.904 25 E CA -0.849 55.604 56.400 0.088 0.000 0.757 25 E CB 1.867 31.618 29.700 0.085 0.000 1.232 25 E HN -0.071 nan 8.360 nan 0.000 0.442 26 L N 2.758 124.018 121.223 0.062 0.000 2.342 26 L HA 0.537 4.868 4.340 -0.016 0.000 0.271 26 L C -0.656 176.254 176.870 0.066 0.000 1.008 26 L CA -0.609 54.258 54.840 0.045 0.000 0.818 26 L CB 1.511 43.609 42.059 0.066 0.000 1.296 26 L HN 0.415 nan 8.230 nan 0.000 0.427 27 K N 1.645 122.075 120.400 0.050 0.000 2.340 27 K HA 0.888 5.199 4.320 -0.016 0.000 0.244 27 K C -1.211 175.422 176.600 0.055 0.000 0.973 27 K CA -0.789 55.535 56.287 0.060 0.000 0.828 27 K CB 2.260 34.784 32.500 0.041 0.000 1.226 27 K HN 0.573 nan 8.250 nan 0.000 0.437 28 A N 2.604 125.459 122.820 0.057 0.000 2.318 28 A HA 0.768 5.079 4.320 -0.016 0.000 0.317 28 A C -0.624 176.950 177.584 -0.016 0.000 1.159 28 A CA -0.771 51.284 52.037 0.030 0.000 0.799 28 A CB 0.515 19.544 19.000 0.049 0.000 1.194 28 A HN 0.644 nan 8.150 nan 0.000 0.479 29 L N -0.163 121.028 121.223 -0.053 0.000 2.518 29 L HA 0.582 4.913 4.340 -0.016 0.000 0.257 29 L C -1.247 175.548 176.870 -0.124 0.000 0.980 29 L CA -0.892 53.907 54.840 -0.068 0.000 0.837 29 L CB 1.403 43.463 42.059 0.002 0.000 1.410 29 L HN 0.749 nan 8.230 nan 0.000 0.410 30 H N 2.322 121.406 119.070 0.024 0.000 2.944 30 H HA 0.612 5.158 4.556 -0.017 0.000 0.278 30 H C -0.601 174.737 175.328 0.017 0.000 1.083 30 H CA 0.446 56.506 56.048 0.019 0.000 1.479 30 H CB 0.751 30.521 29.762 0.014 0.000 1.486 30 H HN 0.356 nan 8.280 nan 0.000 0.493 31 L N 3.041 124.328 121.223 0.106 0.000 2.354 31 L HA 0.541 4.872 4.340 -0.016 0.000 0.264 31 L C -0.481 176.429 176.870 0.068 0.000 1.008 31 L CA -0.803 54.079 54.840 0.069 0.000 0.819 31 L CB 2.232 44.313 42.059 0.037 0.000 1.339 31 L HN 0.555 nan 8.230 nan 0.000 0.420 32 Q N 0.366 120.195 119.800 0.049 0.000 2.472 32 Q HA 0.590 4.921 4.340 -0.016 0.000 0.281 32 Q C -0.474 175.542 176.000 0.027 0.000 0.997 32 Q CA 0.133 55.960 55.803 0.040 0.000 0.828 32 Q CB 2.766 31.528 28.738 0.039 0.000 1.443 32 Q HN 0.884 nan 8.270 nan 0.000 0.390 33 G N 1.439 110.252 108.800 0.023 0.000 2.660 33 G HA2 -0.320 3.630 3.960 -0.016 0.000 0.215 33 G HA3 -0.320 3.630 3.960 -0.016 0.000 0.215 33 G C 0.371 175.279 174.900 0.014 0.000 1.345 33 G CA 0.231 45.341 45.100 0.017 0.000 0.877 33 G HN 0.798 nan 8.290 nan 0.000 0.549 34 Q N -0.436 119.370 119.800 0.010 0.000 2.297 34 Q HA -0.122 4.208 4.340 -0.016 0.000 0.208 34 Q C 1.587 177.589 176.000 0.004 0.000 0.981 34 Q CA 2.278 58.085 55.803 0.006 0.000 0.876 34 Q CB -0.182 28.559 28.738 0.004 0.000 0.921 34 Q HN 0.547 nan 8.270 nan 0.000 0.446 35 D N 0.320 120.724 120.400 0.006 0.000 2.351 35 D HA -0.034 4.596 4.640 -0.016 0.000 0.216 35 D C 1.461 177.763 176.300 0.004 0.000 0.968 35 D CA 0.768 54.771 54.000 0.005 0.000 0.899 35 D CB 0.020 40.826 40.800 0.010 0.000 0.907 35 D HN 0.303 nan 8.370 nan 0.000 0.514 36 M N 0.128 119.732 119.600 0.007 0.000 2.619 36 M HA -0.040 4.431 4.480 -0.016 0.000 0.251 36 M C 1.526 177.823 176.300 -0.005 0.000 1.106 36 M CA 0.544 55.848 55.300 0.006 0.000 1.086 36 M CB -0.090 32.519 32.600 0.015 0.000 1.465 36 M HN 0.207 nan 8.290 nan 0.000 0.506 37 E N 0.223 120.418 120.200 -0.008 0.000 2.347 37 E HA -0.194 4.147 4.350 -0.016 0.000 0.196 37 E C 1.333 177.915 176.600 -0.031 0.000 1.008 37 E CA 0.703 57.092 56.400 -0.017 0.000 0.852 37 E CB -0.307 29.384 29.700 -0.015 0.000 0.783 37 E HN 0.601 nan 8.360 nan 0.000 0.505 38 Q N 1.362 121.145 119.800 -0.028 0.000 2.224 38 Q HA -0.137 4.193 4.340 -0.016 0.000 0.203 38 Q C 0.921 176.887 176.000 -0.056 0.000 0.970 38 Q CA 0.966 56.746 55.803 -0.039 0.000 0.865 38 Q CB -0.282 28.440 28.738 -0.027 0.000 0.922 38 Q HN 0.509 nan 8.270 nan 0.000 0.445 39 Q N 1.368 121.139 119.800 -0.049 0.000 2.315 39 Q HA 0.135 4.466 4.340 -0.016 0.000 0.289 39 Q C -0.012 175.914 176.000 -0.123 0.000 1.044 39 Q CA -0.337 55.427 55.803 -0.064 0.000 0.920 39 Q CB 0.701 29.421 28.738 -0.030 0.000 1.214 39 Q HN 0.039 nan 8.270 nan 0.000 0.392 40 V N 3.417 123.212 119.914 -0.198 0.000 2.715 40 V HA 0.225 4.335 4.120 -0.016 0.000 0.299 40 V C -0.410 175.441 176.094 -0.405 0.000 1.054 40 V CA -0.339 61.737 62.300 -0.373 0.000 1.077 40 V CB 1.195 32.675 31.823 -0.572 0.000 0.972 40 V HN 0.677 nan 8.190 nan 0.000 0.484 41 V N 7.773 127.463 119.914 -0.373 0.000 2.370 41 V HA 0.468 4.578 4.120 -0.016 0.000 0.283 41 V C -0.119 175.758 176.094 -0.362 0.000 1.023 41 V CA -0.265 61.884 62.300 -0.251 0.000 0.857 41 V CB 1.027 32.778 31.823 -0.120 0.000 0.985 41 V HN 0.809 nan 8.190 nan 0.000 0.443 42 F N 2.225 122.093 119.950 -0.136 0.000 2.399 42 F HA 0.489 5.011 4.527 -0.008 0.000 0.328 42 F C 0.847 176.566 175.800 -0.136 0.000 1.084 42 F CA -0.165 57.730 58.000 -0.175 0.000 1.053 42 F CB 1.802 40.664 39.000 -0.230 0.000 1.209 42 F HN 0.401 nan 8.300 nan 0.000 0.502 43 S N 4.242 119.984 115.700 0.069 0.000 2.577 43 S HA 0.364 4.825 4.470 -0.016 0.000 0.294 43 S C -0.582 174.024 174.600 0.010 0.000 1.161 43 S CA -0.740 57.476 58.200 0.026 0.000 1.143 43 S CB 0.029 63.225 63.200 -0.006 0.000 0.991 43 S HN 0.654 nan 8.310 nan 0.000 0.475 44 M N 4.854 124.441 119.600 -0.022 0.000 2.105 44 M HA 0.369 4.840 4.480 -0.016 0.000 0.350 44 M C -0.789 175.390 176.300 -0.202 0.000 1.308 44 M CA 0.114 55.321 55.300 -0.154 0.000 1.108 44 M CB 0.321 32.786 32.600 -0.226 0.000 1.622 44 M HN 0.477 nan 8.290 nan 0.000 0.468 45 S N 4.883 120.470 115.700 -0.188 0.000 2.509 45 S HA 0.544 5.004 4.470 -0.016 0.000 0.297 45 S C -0.916 173.512 174.600 -0.286 0.000 1.118 45 S CA -0.540 57.599 58.200 -0.101 0.000 1.074 45 S CB 0.808 64.047 63.200 0.067 0.000 1.038 45 S HN 0.581 nan 8.310 nan 0.000 0.498 46 F N 2.800 122.804 119.950 0.090 0.000 2.404 46 F HA 0.364 4.883 4.527 -0.015 0.000 0.359 46 F C 0.772 176.613 175.800 0.070 0.000 1.134 46 F CA -0.653 57.396 58.000 0.082 0.000 1.160 46 F CB 0.207 39.251 39.000 0.073 0.000 1.186 46 F HN 0.337 nan 8.300 nan 0.000 0.526 47 V N 0.570 120.565 119.914 0.136 0.000 3.267 47 V HA 0.523 4.634 4.120 -0.016 0.000 0.317 47 V C -0.098 176.052 176.094 0.094 0.000 1.131 47 V CA -1.222 61.137 62.300 0.099 0.000 1.031 47 V CB 1.125 32.990 31.823 0.069 0.000 1.159 47 V HN 0.606 nan 8.190 nan 0.000 0.454 48 Q N 0.442 120.280 119.800 0.062 0.000 2.340 48 Q HA 0.623 4.954 4.340 -0.016 0.000 0.249 48 Q C 0.189 176.214 176.000 0.041 0.000 0.957 48 Q CA 0.547 56.379 55.803 0.048 0.000 0.882 48 Q CB 1.253 30.008 28.738 0.028 0.000 1.235 48 Q HN 1.317 nan 8.270 nan 0.000 0.439 49 G N 0.943 109.766 108.800 0.037 0.000 2.336 49 G HA2 0.021 3.971 3.960 -0.016 0.000 0.300 49 G HA3 0.021 3.971 3.960 -0.016 0.000 0.300 49 G C -1.554 173.363 174.900 0.028 0.000 1.375 49 G CA -0.945 44.170 45.100 0.025 0.000 0.885 49 G HN 0.381 nan 8.290 nan 0.000 0.599 50 E N 0.520 120.732 120.200 0.019 0.000 2.360 50 E HA 0.346 4.686 4.350 -0.016 0.000 0.269 50 E C 0.006 176.626 176.600 0.033 0.000 1.022 50 E CA 0.225 56.638 56.400 0.021 0.000 0.887 50 E CB 1.758 31.465 29.700 0.012 0.000 0.990 50 E HN 0.519 nan 8.360 nan 0.000 0.426 51 E N 0.565 120.787 120.200 0.036 0.000 2.336 51 E HA 0.471 4.812 4.350 -0.016 0.000 0.267 51 E C -0.902 175.720 176.600 0.036 0.000 0.906 51 E CA -0.493 55.934 56.400 0.046 0.000 0.781 51 E CB 1.910 31.643 29.700 0.054 0.000 1.261 51 E HN 0.478 nan 8.360 nan 0.000 0.436 52 S N 1.421 117.145 115.700 0.040 0.000 2.776 52 S HA 0.301 4.761 4.470 -0.016 0.000 0.292 52 S C 0.184 174.805 174.600 0.035 0.000 1.187 52 S CA -0.585 57.634 58.200 0.032 0.000 0.834 52 S CB 1.041 64.257 63.200 0.028 0.000 1.199 52 S HN 0.511 nan 8.310 nan 0.000 0.514 53 N N 1.692 120.409 118.700 0.028 0.000 2.244 53 N HA -0.030 4.700 4.740 -0.016 0.000 0.183 53 N C 0.890 176.419 175.510 0.032 0.000 1.016 53 N CA 1.829 54.895 53.050 0.027 0.000 0.866 53 N CB -0.396 38.104 38.487 0.020 0.000 0.980 53 N HN 0.817 nan 8.380 nan 0.000 0.430 54 D N -1.027 119.391 120.400 0.029 0.000 2.398 54 D HA 0.025 4.655 4.640 -0.016 0.000 0.210 54 D C 0.204 176.521 176.300 0.029 0.000 1.094 54 D CA 0.097 54.113 54.000 0.027 0.000 0.839 54 D CB 0.214 41.026 40.800 0.020 0.000 0.963 54 D HN 0.091 nan 8.370 nan 0.000 0.506 55 K N 1.139 121.562 120.400 0.038 0.000 2.535 55 K HA 0.392 4.703 4.320 -0.016 0.000 0.253 55 K C -1.404 175.233 176.600 0.062 0.000 0.953 55 K CA -0.631 55.681 56.287 0.042 0.000 0.863 55 K CB 1.254 33.778 32.500 0.039 0.000 1.111 55 K HN -0.153 nan 8.250 nan 0.000 0.431 56 I N 5.856 126.475 120.570 0.081 0.000 2.447 56 I HA 0.335 4.496 4.170 -0.016 0.000 0.287 56 I C -2.432 173.761 176.117 0.127 0.000 1.023 56 I CA -2.758 58.620 61.300 0.130 0.000 1.083 56 I CB 1.514 39.637 38.000 0.206 0.000 1.245 56 I HN 0.499 nan 8.210 nan 0.000 0.434 57 P HA 0.222 nan 4.420 nan 0.000 0.271 57 P C -0.478 176.876 177.300 0.089 0.000 1.220 57 P CA 0.051 63.213 63.100 0.103 0.000 0.768 57 P CB 1.021 32.771 31.700 0.083 0.000 0.848 58 V N -0.103 119.866 119.914 0.092 0.000 3.181 58 V HA 0.974 5.085 4.120 -0.016 0.000 0.308 58 V C -1.183 174.987 176.094 0.127 0.000 1.214 58 V CA -1.572 60.727 62.300 -0.002 0.000 1.053 58 V CB 1.817 33.554 31.823 -0.144 0.000 1.069 58 V HN 0.576 nan 8.190 nan 0.000 0.441 59 A N 2.052 124.915 122.820 0.072 0.000 2.386 59 A HA 0.909 5.219 4.320 -0.016 0.000 0.311 59 A C -0.996 176.657 177.584 0.116 0.000 1.068 59 A CA -0.744 51.419 52.037 0.210 0.000 0.743 59 A CB 1.489 20.618 19.000 0.214 0.000 1.258 59 A HN 1.053 nan 8.150 nan 0.000 0.429 60 L N 2.829 124.130 121.223 0.130 0.000 2.295 60 L HA 0.607 4.938 4.340 -0.016 0.000 0.281 60 L C 0.669 177.546 176.870 0.011 0.000 1.018 60 L CA -0.402 54.397 54.840 -0.068 0.000 0.841 60 L CB 1.568 43.346 42.059 -0.470 0.000 1.218 60 L HN 0.857 nan 8.230 nan 0.000 0.424 61 G N 2.689 111.383 108.800 -0.177 0.000 2.537 61 G HA2 0.674 4.625 3.960 -0.016 0.000 0.323 61 G HA3 0.674 4.625 3.960 -0.016 0.000 0.323 61 G C -1.042 173.676 174.900 -0.304 0.000 1.207 61 G CA -0.696 43.948 45.100 -0.761 0.000 0.976 61 G HN 0.187 nan 8.290 nan 0.000 0.487 62 L N 0.808 121.799 121.223 -0.386 0.000 2.305 62 L HA 0.336 4.667 4.340 -0.016 0.000 0.281 62 L C 0.955 177.674 176.870 -0.250 0.000 1.085 62 L CA -0.551 54.095 54.840 -0.324 0.000 0.813 62 L CB 1.383 43.248 42.059 -0.324 0.000 1.157 62 L HN 0.495 nan 8.230 nan 0.000 0.436 63 K N 2.767 123.044 120.400 -0.206 0.000 2.466 63 K HA -0.082 4.229 4.320 -0.016 0.000 0.278 63 K C 0.225 176.758 176.600 -0.110 0.000 1.048 63 K CA 0.387 56.599 56.287 -0.124 0.000 1.088 63 K CB 0.105 32.548 32.500 -0.094 0.000 0.884 63 K HN 0.579 nan 8.250 nan 0.000 0.478 64 E N 1.526 121.681 120.200 -0.076 0.000 3.070 64 E HA -0.215 4.126 4.350 -0.016 0.000 0.285 64 E C -1.442 175.118 176.600 -0.067 0.000 0.972 64 E CA 1.324 57.691 56.400 -0.055 0.000 0.915 64 E CB -0.609 29.060 29.700 -0.051 0.000 1.466 64 E HN 0.610 nan 8.360 nan 0.000 0.432 65 K N 0.200 120.542 120.400 -0.098 0.000 2.468 65 K HA 0.313 4.623 4.320 -0.016 0.000 0.252 65 K C -0.374 176.173 176.600 -0.087 0.000 0.932 65 K CA -0.688 55.545 56.287 -0.091 0.000 0.794 65 K CB 1.140 33.568 32.500 -0.121 0.000 1.241 65 K HN 0.060 nan 8.250 nan 0.000 0.428 66 N N 4.134 122.827 118.700 -0.011 0.000 3.210 66 N HA 0.055 4.786 4.740 -0.016 0.000 0.314 66 N C -0.821 174.727 175.510 0.063 0.000 1.291 66 N CA 0.079 53.171 53.050 0.070 0.000 1.202 66 N CB -0.210 38.330 38.487 0.088 0.000 1.475 66 N HN 0.435 nan 8.380 nan 0.000 0.554 67 L N 1.342 122.521 121.223 -0.074 0.000 2.406 67 L HA 0.455 4.786 4.340 -0.016 0.000 0.272 67 L C -1.133 175.590 176.870 -0.246 0.000 0.980 67 L CA -0.874 53.944 54.840 -0.037 0.000 0.831 67 L CB 1.201 43.231 42.059 -0.049 0.000 1.253 67 L HN 0.110 nan 8.230 nan 0.000 0.406 68 Y N 2.330 122.666 120.300 0.060 0.000 2.536 68 Y HA 0.488 5.031 4.550 -0.012 0.000 0.347 68 Y C -0.363 175.689 175.900 0.252 0.000 1.000 68 Y CA -0.925 57.244 58.100 0.114 0.000 1.051 68 Y CB 2.126 40.563 38.460 -0.037 0.000 1.259 68 Y HN 0.276 nan 8.280 nan 0.000 0.468 69 L N 1.945 123.394 121.223 0.376 0.000 2.367 69 L HA 0.396 4.727 4.340 -0.016 0.000 0.275 69 L C 0.147 177.346 176.870 0.548 0.000 1.129 69 L CA 0.595 55.637 54.840 0.336 0.000 0.839 69 L CB 0.782 42.889 42.059 0.080 0.000 1.133 69 L HN 0.526 nan 8.230 nan 0.000 0.453 70 S N 1.705 117.626 115.700 0.368 0.000 2.549 70 S HA 0.646 5.107 4.470 -0.016 0.000 0.280 70 S C -1.335 173.323 174.600 0.096 0.000 1.109 70 S CA -0.572 57.699 58.200 0.118 0.000 0.905 70 S CB 1.101 64.290 63.200 -0.019 0.000 1.081 70 S HN 0.585 nan 8.310 nan 0.000 0.477 71 C N 4.042 123.336 119.300 -0.010 0.000 2.301 71 C HA 0.829 5.279 4.460 -0.016 0.000 0.323 71 C C -0.032 175.012 174.990 0.091 0.000 1.265 71 C CA -0.636 58.419 59.018 0.061 0.000 1.503 71 C CB -0.431 27.359 27.740 0.084 0.000 2.195 71 C HN 0.689 nan 8.230 nan 0.000 0.477 72 V N 2.048 121.972 119.914 0.018 0.000 3.130 72 V HA 0.666 4.776 4.120 -0.016 0.000 0.310 72 V C -0.706 175.315 176.094 -0.121 0.000 1.158 72 V CA -0.986 61.321 62.300 0.012 0.000 1.029 72 V CB 1.555 33.344 31.823 -0.057 0.000 1.057 72 V HN 0.649 nan 8.190 nan 0.000 0.436 73 L N 2.370 123.547 121.223 -0.078 0.000 2.367 73 L HA 0.611 4.942 4.340 -0.016 0.000 0.275 73 L C -0.067 176.720 176.870 -0.139 0.000 1.129 73 L CA 0.106 54.830 54.840 -0.194 0.000 0.839 73 L CB 1.053 43.056 42.059 -0.093 0.000 1.133 73 L HN 0.750 nan 8.230 nan 0.000 0.453 74 K N 2.771 123.076 120.400 -0.159 0.000 2.507 74 K HA 0.235 4.546 4.320 -0.016 0.000 0.251 74 K C -0.765 175.775 176.600 -0.099 0.000 0.943 74 K CA -0.536 55.688 56.287 -0.104 0.000 0.794 74 K CB 1.069 33.518 32.500 -0.086 0.000 1.188 74 K HN 0.430 nan 8.250 nan 0.000 0.428 75 D N 3.631 123.989 120.400 -0.070 0.000 2.701 75 D HA -0.216 4.414 4.640 -0.016 0.000 0.235 75 D C -0.645 175.613 176.300 -0.069 0.000 1.155 75 D CA 1.701 55.666 54.000 -0.057 0.000 0.649 75 D CB -0.695 40.079 40.800 -0.043 0.000 1.050 75 D HN 0.845 nan 8.370 nan 0.000 0.425 76 D N -1.572 118.777 120.400 -0.084 0.000 3.077 76 D HA -0.204 4.427 4.640 -0.016 0.000 0.212 76 D C 0.123 176.336 176.300 -0.145 0.000 1.125 76 D CA 1.684 55.629 54.000 -0.093 0.000 0.970 76 D CB -0.294 40.474 40.800 -0.054 0.000 1.110 76 D HN 0.596 nan 8.370 nan 0.000 0.419 77 K N -0.152 120.121 120.400 -0.211 0.000 2.464 77 K HA 0.500 4.810 4.320 -0.016 0.000 0.253 77 K C -3.027 173.238 176.600 -0.558 0.000 0.933 77 K CA -2.100 53.983 56.287 -0.339 0.000 0.801 77 K CB 2.055 34.449 32.500 -0.176 0.000 1.271 77 K HN -0.295 nan 8.250 nan 0.000 0.430 78 P HA 0.075 nan 4.420 nan 0.000 0.263 78 P C -1.260 175.646 177.300 -0.656 0.000 1.195 78 P CA 0.163 62.466 63.100 -1.328 0.000 0.762 78 P CB 0.711 31.118 31.700 -2.156 0.000 0.799 79 T N 3.537 117.856 114.554 -0.392 0.000 2.893 79 T HA 0.447 4.788 4.350 -0.016 0.000 0.293 79 T C -0.705 173.989 174.700 -0.010 0.000 1.027 79 T CA -0.537 61.496 62.100 -0.113 0.000 0.988 79 T CB 1.057 69.868 68.868 -0.095 0.000 1.043 79 T HN 0.112 nan 8.240 nan 0.000 0.461 80 L N 3.787 125.068 121.223 0.096 0.000 2.312 80 L HA 0.637 4.967 4.340 -0.016 0.000 0.281 80 L C -0.210 176.730 176.870 0.117 0.000 1.070 80 L CA 0.285 55.212 54.840 0.145 0.000 0.805 80 L CB 0.691 42.860 42.059 0.183 0.000 1.174 80 L HN 0.845 nan 8.230 nan 0.000 0.434 81 Q N 3.630 123.502 119.800 0.120 0.000 2.565 81 Q HA 0.567 4.897 4.340 -0.016 0.000 0.294 81 Q C -1.698 174.394 176.000 0.154 0.000 1.005 81 Q CA -1.016 54.852 55.803 0.109 0.000 0.771 81 Q CB 1.661 30.427 28.738 0.048 0.000 1.486 81 Q HN 0.572 nan 8.270 nan 0.000 0.422 82 L N 1.200 122.533 121.223 0.184 0.000 2.282 82 L HA 0.521 4.852 4.340 -0.016 0.000 0.288 82 L C -0.526 176.496 176.870 0.253 0.000 1.033 82 L CA -0.327 54.660 54.840 0.246 0.000 0.807 82 L CB 1.589 43.809 42.059 0.268 0.000 1.209 82 L HN 0.754 nan 8.230 nan 0.000 0.423 83 E N 2.049 122.410 120.200 0.268 0.000 2.238 83 E HA 0.386 4.727 4.350 -0.016 0.000 0.267 83 E C -0.844 175.909 176.600 0.255 0.000 0.887 83 E CA -0.650 55.875 56.400 0.208 0.000 0.769 83 E CB 1.794 31.650 29.700 0.260 0.000 1.187 83 E HN 0.587 nan 8.360 nan 0.000 0.416 84 S N 1.952 117.772 115.700 0.199 0.000 2.586 84 S HA 0.601 5.062 4.470 -0.016 0.000 0.274 84 S C 0.032 174.673 174.600 0.069 0.000 1.281 84 S CA -0.627 57.673 58.200 0.166 0.000 1.035 84 S CB 1.299 64.606 63.200 0.179 0.000 0.962 84 S HN 0.491 nan 8.310 nan 0.000 0.512 85 V N -1.097 118.817 119.914 -0.000 0.000 3.102 85 V HA 0.573 4.683 4.120 -0.016 0.000 0.312 85 V C -0.540 175.555 176.094 0.001 0.000 1.135 85 V CA -1.161 61.043 62.300 -0.159 0.000 1.022 85 V CB 1.712 33.060 31.823 -0.791 0.000 1.056 85 V HN 0.906 nan 8.190 nan 0.000 0.436 86 D N 3.873 124.325 120.400 0.087 0.000 2.434 86 D HA 0.180 4.810 4.640 -0.016 0.000 0.252 86 D C -1.288 175.121 176.300 0.182 0.000 1.185 86 D CA -1.264 52.820 54.000 0.141 0.000 0.886 86 D CB 1.930 42.828 40.800 0.164 0.000 1.148 86 D HN 0.560 nan 8.370 nan 0.000 0.483 87 P HA -0.163 nan 4.420 nan 0.000 0.222 87 P C 0.963 178.332 177.300 0.115 0.000 1.147 87 P CA 1.116 64.288 63.100 0.120 0.000 0.790 87 P CB 0.153 31.900 31.700 0.077 0.000 0.780 88 K N -0.928 119.529 120.400 0.096 0.000 2.323 88 K HA 0.077 4.388 4.320 -0.016 0.000 0.197 88 K C 1.269 177.888 176.600 0.031 0.000 1.043 88 K CA 0.393 56.715 56.287 0.057 0.000 0.997 88 K CB -0.306 32.216 32.500 0.037 0.000 0.807 88 K HN -0.089 nan 8.250 nan 0.000 0.497 89 N N -0.150 118.576 118.700 0.043 0.000 2.353 89 N HA 0.051 4.781 4.740 -0.016 0.000 0.185 89 N C -0.701 174.584 175.510 -0.374 0.000 1.098 89 N CA 0.376 53.349 53.050 -0.128 0.000 0.872 89 N CB 0.201 38.607 38.487 -0.134 0.000 0.970 89 N HN 0.168 nan 8.380 nan 0.000 0.467 90 Y N 0.464 120.728 120.300 -0.060 0.000 2.536 90 Y HA 0.443 4.985 4.550 -0.014 0.000 0.347 90 Y C -1.901 174.001 175.900 0.004 0.000 1.000 90 Y CA -1.998 56.042 58.100 -0.101 0.000 1.051 90 Y CB 1.580 39.910 38.460 -0.217 0.000 1.259 90 Y HN -0.097 nan 8.280 nan 0.000 0.468 91 P HA 0.382 nan 4.420 nan 0.000 0.276 91 P C -1.499 175.742 177.300 -0.098 0.000 1.261 91 P CA -0.673 62.475 63.100 0.079 0.000 0.800 91 P CB 1.477 33.276 31.700 0.164 0.000 1.066 92 K N -0.095 120.205 120.400 -0.166 0.000 2.395 92 K HA 0.361 4.671 4.320 -0.016 0.000 0.245 92 K C 0.669 177.227 176.600 -0.069 0.000 1.017 92 K CA -0.936 55.245 56.287 -0.178 0.000 0.852 92 K CB 1.437 33.767 32.500 -0.284 0.000 1.311 92 K HN 0.071 nan 8.250 nan 0.000 0.452 93 K N 0.977 121.347 120.400 -0.050 0.000 2.137 93 K HA 0.041 4.352 4.320 -0.016 0.000 0.202 93 K C 0.124 176.723 176.600 -0.001 0.000 1.052 93 K CA 1.216 57.502 56.287 -0.002 0.000 0.961 93 K CB 0.224 32.728 32.500 0.006 0.000 0.741 93 K HN 0.271 nan 8.250 nan 0.000 0.452 94 K N 1.364 121.747 120.400 -0.028 0.000 2.356 94 K HA 0.217 4.527 4.320 -0.016 0.000 0.243 94 K C -0.864 175.725 176.600 -0.019 0.000 1.072 94 K CA -0.218 56.059 56.287 -0.015 0.000 1.014 94 K CB 0.078 32.567 32.500 -0.018 0.000 1.523 94 K HN -0.114 nan 8.250 nan 0.000 0.455 95 M N 2.549 122.159 119.600 0.018 0.000 2.249 95 M HA 0.270 4.740 4.480 -0.016 0.000 0.351 95 M C -0.360 176.026 176.300 0.143 0.000 1.180 95 M CA -0.201 55.145 55.300 0.078 0.000 1.127 95 M CB 0.823 33.466 32.600 0.071 0.000 1.546 95 M HN 0.388 nan 8.290 nan 0.000 0.461 96 E N 1.896 122.255 120.200 0.265 0.000 2.436 96 E HA -0.049 4.292 4.350 -0.016 0.000 0.262 96 E C 0.577 177.234 176.600 0.094 0.000 1.063 96 E CA 0.325 56.833 56.400 0.180 0.000 0.944 96 E CB 0.290 30.120 29.700 0.218 0.000 0.950 96 E HN 0.552 nan 8.360 nan 0.000 0.444 97 K N 2.611 122.989 120.400 -0.037 0.000 2.152 97 K HA -0.244 4.066 4.320 -0.016 0.000 0.206 97 K C 1.731 178.203 176.600 -0.214 0.000 1.048 97 K CA 1.722 57.936 56.287 -0.121 0.000 0.933 97 K CB 0.039 32.445 32.500 -0.156 0.000 0.721 97 K HN 0.526 nan 8.250 nan 0.000 0.447 98 R N -0.665 119.662 120.500 -0.288 0.000 2.193 98 R HA -0.126 4.205 4.340 -0.016 0.000 0.229 98 R C 1.382 177.430 176.300 -0.420 0.000 1.110 98 R CA 1.555 57.415 56.100 -0.399 0.000 0.988 98 R CB -0.503 29.512 30.300 -0.474 0.000 0.871 98 R HN 0.211 nan 8.270 nan 0.000 0.458 99 F N 1.115 121.006 119.950 -0.099 0.000 2.754 99 F HA 0.196 4.712 4.527 -0.018 0.000 0.297 99 F C 0.466 176.244 175.800 -0.037 0.000 1.122 99 F CA -0.506 57.487 58.000 -0.012 0.000 1.400 99 F CB 0.710 39.714 39.000 0.006 0.000 1.117 99 F HN -0.214 nan 8.300 nan 0.000 0.587 100 V N 1.107 120.989 119.914 -0.053 0.000 2.465 100 V HA 0.186 4.296 4.120 -0.016 0.000 0.279 100 V C -0.454 175.410 176.094 -0.384 0.000 1.045 100 V CA -0.556 61.699 62.300 -0.074 0.000 0.938 100 V CB 0.811 32.609 31.823 -0.041 0.000 0.986 100 V HN -0.085 nan 8.190 nan 0.000 0.467 101 F N 2.191 122.182 119.950 0.067 0.000 2.546 101 F HA 0.516 5.035 4.527 -0.013 0.000 0.320 101 F C 0.404 176.255 175.800 0.085 0.000 1.076 101 F CA -0.929 57.124 58.000 0.089 0.000 0.928 101 F CB 1.637 40.725 39.000 0.147 0.000 1.189 101 F HN 0.341 nan 8.300 nan 0.000 0.465 102 N N 2.177 121.005 118.700 0.213 0.000 2.414 102 N HA 0.129 4.860 4.740 -0.016 0.000 0.256 102 N C -0.696 174.875 175.510 0.102 0.000 1.029 102 N CA -0.456 52.667 53.050 0.122 0.000 0.948 102 N CB 1.532 40.054 38.487 0.059 0.000 1.102 102 N HN 0.535 nan 8.380 nan 0.000 0.496 103 K N 3.590 124.016 120.400 0.044 0.000 2.284 103 K HA 0.335 4.645 4.320 -0.016 0.000 0.287 103 K C -0.724 175.800 176.600 -0.127 0.000 1.081 103 K CA -0.278 55.899 56.287 -0.184 0.000 0.910 103 K CB 0.230 32.676 32.500 -0.091 0.000 1.088 103 K HN 0.475 nan 8.250 nan 0.000 0.478 104 I N 3.756 124.218 120.570 -0.179 0.000 2.362 104 I HA 0.195 4.356 4.170 -0.016 0.000 0.289 104 I C -0.229 175.829 176.117 -0.099 0.000 0.994 104 I CA -0.664 60.592 61.300 -0.074 0.000 1.158 104 I CB 1.827 39.830 38.000 0.005 0.000 1.315 104 I HN 0.555 nan 8.210 nan 0.000 0.451 105 E N 6.932 127.104 120.200 -0.046 0.000 2.174 105 E HA 0.530 4.870 4.350 -0.016 0.000 0.282 105 E C -0.906 175.685 176.600 -0.015 0.000 0.992 105 E CA -0.387 55.995 56.400 -0.029 0.000 0.803 105 E CB 1.332 31.031 29.700 -0.001 0.000 1.090 105 E HN 0.402 nan 8.360 nan 0.000 0.396 106 I N 2.987 123.547 120.570 -0.018 0.000 2.603 106 I HA 0.286 4.447 4.170 -0.016 0.000 0.276 106 I C -0.286 175.824 176.117 -0.011 0.000 1.133 106 I CA -0.543 60.748 61.300 -0.015 0.000 1.070 106 I CB -0.018 37.966 38.000 -0.027 0.000 1.215 106 I HN 0.701 nan 8.210 nan 0.000 0.487 107 N N 2.922 121.622 118.700 -0.002 0.000 1.534 107 N HA -0.223 4.508 4.740 -0.016 0.000 0.178 107 N C 0.331 175.850 175.510 0.014 0.000 0.895 107 N CA 0.715 53.768 53.050 0.004 0.000 1.056 107 N CB -0.670 37.815 38.487 -0.004 0.000 1.374 107 N HN 0.588 nan 8.380 nan 0.000 0.513 108 N N 0.406 119.116 118.700 0.018 0.000 2.336 108 N HA 0.174 4.904 4.740 -0.016 0.000 0.189 108 N C -0.630 174.900 175.510 0.035 0.000 1.113 108 N CA 0.610 53.680 53.050 0.033 0.000 0.858 108 N CB 0.181 38.694 38.487 0.043 0.000 0.970 108 N HN 0.213 nan 8.380 nan 0.000 0.471 109 K N -0.076 120.334 120.400 0.017 0.000 2.087 109 K HA 0.462 4.772 4.320 -0.016 0.000 0.255 109 K C -0.707 175.891 176.600 -0.003 0.000 0.988 109 K CA -0.422 55.874 56.287 0.015 0.000 0.915 109 K CB 0.821 33.315 32.500 -0.009 0.000 1.043 109 K HN -0.168 nan 8.250 nan 0.000 0.457 110 L N 1.245 122.471 121.223 0.004 0.000 2.370 110 L HA 0.481 4.811 4.340 -0.016 0.000 0.266 110 L C -0.788 176.037 176.870 -0.075 0.000 1.002 110 L CA -0.326 54.447 54.840 -0.112 0.000 0.818 110 L CB 2.060 44.026 42.059 -0.156 0.000 1.325 110 L HN 0.648 nan 8.230 nan 0.000 0.418 111 E N 1.772 121.827 120.200 -0.243 0.000 2.317 111 E HA 0.552 4.892 4.350 -0.016 0.000 0.270 111 E C -1.669 174.727 176.600 -0.340 0.000 0.885 111 E CA -0.461 55.905 56.400 -0.056 0.000 0.760 111 E CB 2.417 32.158 29.700 0.068 0.000 1.227 111 E HN 0.230 nan 8.360 nan 0.000 0.434 112 F N 1.445 121.535 119.950 0.234 0.000 2.434 112 F HA 0.248 4.767 4.527 -0.012 0.000 0.355 112 F C 0.219 176.180 175.800 0.269 0.000 1.115 112 F CA -0.624 57.465 58.000 0.147 0.000 1.010 112 F CB 1.501 40.402 39.000 -0.165 0.000 1.234 112 F HN 0.295 nan 8.300 nan 0.000 0.439 113 E N 2.049 122.418 120.200 0.281 0.000 2.175 113 E HA 0.273 4.613 4.350 -0.016 0.000 0.278 113 E C -0.412 176.236 176.600 0.080 0.000 0.969 113 E CA -0.471 55.882 56.400 -0.079 0.000 0.796 113 E CB 1.561 31.124 29.700 -0.227 0.000 1.104 113 E HN 0.503 nan 8.360 nan 0.000 0.395 114 S N 2.917 118.629 115.700 0.019 0.000 2.533 114 S HA 0.139 4.599 4.470 -0.016 0.000 0.282 114 S C 0.956 175.445 174.600 -0.185 0.000 1.304 114 S CA 0.351 58.444 58.200 -0.178 0.000 1.063 114 S CB 1.063 64.287 63.200 0.040 0.000 0.881 114 S HN 0.611 nan 8.310 nan 0.000 0.493 115 A N 4.057 126.713 122.820 -0.275 0.000 1.968 115 A HA -0.027 4.284 4.320 -0.016 0.000 0.217 115 A C 2.085 179.519 177.584 -0.250 0.000 1.169 115 A CA 1.524 53.444 52.037 -0.195 0.000 0.638 115 A CB -0.753 18.149 19.000 -0.164 0.000 0.812 115 A HN 0.870 nan 8.150 nan 0.000 0.446 116 Q N -0.912 118.662 119.800 -0.377 0.000 2.020 116 Q HA 0.021 4.352 4.340 -0.016 0.000 0.198 116 Q C -0.500 175.022 176.000 -0.797 0.000 0.974 116 Q CA 1.171 56.587 55.803 -0.644 0.000 0.829 116 Q CB -0.108 28.110 28.738 -0.866 0.000 0.894 116 Q HN 0.553 nan 8.270 nan 0.000 0.433 117 F N 1.366 121.230 119.950 -0.142 0.000 2.311 117 F HA 0.420 4.937 4.527 -0.016 0.000 0.371 117 F C -2.097 173.733 175.800 0.050 0.000 1.083 117 F CA -2.887 55.059 58.000 -0.089 0.000 1.113 117 F CB 1.204 40.043 39.000 -0.270 0.000 1.349 117 F HN -0.044 nan 8.300 nan 0.000 0.470 118 P HA 0.019 nan 4.420 nan 0.000 0.262 118 P C -0.253 177.161 177.300 0.190 0.000 1.182 118 P CA 0.589 63.755 63.100 0.108 0.000 0.761 118 P CB 0.257 32.001 31.700 0.074 0.000 0.795 119 N N -0.932 117.774 118.700 0.010 0.000 2.850 119 N HA -0.194 4.537 4.740 -0.016 0.000 0.249 119 N C -1.165 174.269 175.510 -0.126 0.000 1.060 119 N CA 0.667 53.698 53.050 -0.031 0.000 0.825 119 N CB -1.740 36.817 38.487 0.117 0.000 1.132 119 N HN 0.458 nan 8.380 nan 0.000 0.564 120 W N 0.780 121.947 121.300 -0.221 0.000 2.429 120 W HA 0.592 5.241 4.660 -0.018 0.000 0.314 120 W C -0.165 176.204 176.519 -0.249 0.000 1.062 120 W CA -0.298 57.013 57.345 -0.056 0.000 1.211 120 W CB 0.486 29.976 29.460 0.050 0.000 1.305 120 W HN -0.048 nan 8.180 nan 0.000 0.476 121 Y N 2.743 123.197 120.300 0.257 0.000 2.524 121 Y HA 0.508 5.047 4.550 -0.017 0.000 0.344 121 Y C 0.505 176.511 175.900 0.176 0.000 1.012 121 Y CA -1.391 56.842 58.100 0.221 0.000 1.068 121 Y CB 1.183 39.706 38.460 0.105 0.000 1.249 121 Y HN 0.059 nan 8.280 nan 0.000 0.468 122 I N 2.333 123.103 120.570 0.332 0.000 2.618 122 I HA 0.111 4.271 4.170 -0.016 0.000 0.284 122 I C -0.166 176.046 176.117 0.159 0.000 1.146 122 I CA 0.807 62.174 61.300 0.111 0.000 1.425 122 I CB 0.265 38.169 38.000 -0.160 0.000 1.383 122 I HN 0.554 nan 8.210 nan 0.000 0.562 123 S N 3.184 118.791 115.700 -0.155 0.000 2.627 123 S HA 0.688 5.149 4.470 -0.016 0.000 0.283 123 S C -0.324 174.060 174.600 -0.362 0.000 1.127 123 S CA -0.827 57.188 58.200 -0.308 0.000 0.863 123 S CB 2.253 64.978 63.200 -0.791 0.000 1.121 123 S HN 0.740 nan 8.310 nan 0.000 0.479 124 T N -1.306 113.182 114.554 -0.110 0.000 2.916 124 T HA 0.772 5.112 4.350 -0.016 0.000 0.292 124 T C -0.323 174.523 174.700 0.244 0.000 1.064 124 T CA -0.673 61.491 62.100 0.107 0.000 1.011 124 T CB 1.448 70.355 68.868 0.066 0.000 1.152 124 T HN 0.368 nan 8.240 nan 0.000 0.510 125 S N 0.876 116.754 115.700 0.297 0.000 2.672 125 S HA 0.266 4.726 4.470 -0.016 0.000 0.276 125 S C 1.335 175.994 174.600 0.098 0.000 1.207 125 S CA -0.939 57.388 58.200 0.212 0.000 1.002 125 S CB 1.364 64.654 63.200 0.151 0.000 0.998 125 S HN 0.753 nan 8.310 nan 0.000 0.542 126 Q N 0.348 120.193 119.800 0.074 0.000 2.123 126 Q HA 0.055 4.386 4.340 -0.016 0.000 0.199 126 Q C 0.944 176.982 176.000 0.064 0.000 0.966 126 Q CA 0.584 56.419 55.803 0.053 0.000 0.845 126 Q CB -0.393 28.370 28.738 0.042 0.000 0.907 126 Q HN 0.750 nan 8.270 nan 0.000 0.439 127 A N 1.620 124.475 122.820 0.059 0.000 2.406 127 A HA 0.107 4.417 4.320 -0.016 0.000 0.243 127 A C 0.010 177.631 177.584 0.062 0.000 1.082 127 A CA -0.233 51.839 52.037 0.057 0.000 0.786 127 A CB 0.215 19.239 19.000 0.041 0.000 1.029 127 A HN 0.090 nan 8.150 nan 0.000 0.495 128 E N 0.578 120.820 120.200 0.069 0.000 2.331 128 E HA 0.198 4.539 4.350 -0.016 0.000 0.272 128 E C 0.554 177.182 176.600 0.047 0.000 1.036 128 E CA 0.319 56.760 56.400 0.068 0.000 0.864 128 E CB 0.207 29.961 29.700 0.091 0.000 1.035 128 E HN 0.658 nan 8.360 nan 0.000 0.408 129 N N 2.895 121.617 118.700 0.037 0.000 2.741 129 N HA -0.168 4.562 4.740 -0.016 0.000 0.250 129 N C -0.818 174.717 175.510 0.041 0.000 1.115 129 N CA 0.392 53.463 53.050 0.035 0.000 0.724 129 N CB -0.376 38.130 38.487 0.031 0.000 1.090 129 N HN 0.422 nan 8.380 nan 0.000 0.558 130 M N 0.116 119.749 119.600 0.055 0.000 2.444 130 M HA 0.443 4.913 4.480 -0.016 0.000 0.319 130 M C -2.162 174.200 176.300 0.104 0.000 1.183 130 M CA -1.699 53.639 55.300 0.065 0.000 1.032 130 M CB 0.226 32.862 32.600 0.059 0.000 1.569 130 M HN -0.161 nan 8.290 nan 0.000 0.468 131 P HA 0.162 nan 4.420 nan 0.000 0.272 131 P C -0.526 176.946 177.300 0.287 0.000 1.223 131 P CA -0.401 62.793 63.100 0.156 0.000 0.784 131 P CB 0.387 32.165 31.700 0.130 0.000 0.923 132 V N 3.834 123.893 119.914 0.241 0.000 2.649 132 V HA 0.395 4.505 4.120 -0.016 0.000 0.292 132 V C 0.267 176.551 176.094 0.317 0.000 1.055 132 V CA 0.465 62.907 62.300 0.236 0.000 1.023 132 V CB -0.566 31.332 31.823 0.124 0.000 0.992 132 V HN 0.548 nan 8.190 nan 0.000 0.480 133 F N 2.482 122.508 119.950 0.126 0.000 2.754 133 F HA 0.697 5.212 4.527 -0.020 0.000 0.320 133 F C -1.203 174.716 175.800 0.199 0.000 1.156 133 F CA -1.417 56.668 58.000 0.141 0.000 0.950 133 F CB 1.621 40.697 39.000 0.127 0.000 1.388 133 F HN 0.210 nan 8.300 nan 0.000 0.485 134 L N 1.890 123.296 121.223 0.305 0.000 2.264 134 L HA 0.615 4.945 4.340 -0.016 0.000 0.289 134 L C -0.113 177.105 176.870 0.579 0.000 1.044 134 L CA -0.422 54.628 54.840 0.350 0.000 0.807 134 L CB 0.934 43.227 42.059 0.391 0.000 1.192 134 L HN 0.981 nan 8.230 nan 0.000 0.425 135 G N 1.747 110.726 108.800 0.299 0.000 2.417 135 G HA2 0.422 4.373 3.960 -0.016 0.000 0.320 135 G HA3 0.422 4.373 3.960 -0.016 0.000 0.320 135 G C 0.606 175.329 174.900 -0.295 0.000 1.204 135 G CA -0.350 44.853 45.100 0.172 0.000 0.923 135 G HN 0.776 nan 8.290 nan 0.000 0.466 136 G N 0.162 108.286 108.800 -1.127 0.000 3.088 136 G HA2 0.327 4.278 3.960 -0.016 0.000 0.212 136 G HA3 0.327 4.278 3.960 -0.016 0.000 0.212 136 G C 0.558 175.047 174.900 -0.686 0.000 1.173 136 G CA 0.734 44.706 45.100 -1.881 0.000 0.779 136 G HN 0.803 nan 8.290 nan 0.000 0.540 137 T N -0.194 114.163 114.554 -0.329 0.000 2.916 137 T HA 0.526 4.866 4.350 -0.016 0.000 0.298 137 T C -1.067 173.563 174.700 -0.117 0.000 1.031 137 T CA -0.753 61.248 62.100 -0.164 0.000 0.993 137 T CB 1.419 70.216 68.868 -0.118 0.000 1.045 137 T HN 0.004 nan 8.240 nan 0.000 0.454 138 K N 2.590 122.907 120.400 -0.140 0.000 2.182 138 K HA 0.628 4.939 4.320 -0.016 0.000 0.262 138 K C 0.781 177.302 176.600 -0.131 0.000 0.957 138 K CA -0.251 55.915 56.287 -0.201 0.000 0.842 138 K CB 1.705 34.009 32.500 -0.326 0.000 1.099 138 K HN 0.936 nan 8.250 nan 0.000 0.438 139 G N 2.145 110.872 108.800 -0.122 0.000 3.626 139 G HA2 -0.266 3.684 3.960 -0.016 0.000 0.241 139 G HA3 -0.266 3.684 3.960 -0.016 0.000 0.241 139 G C 0.443 175.307 174.900 -0.060 0.000 1.824 139 G CA -0.431 44.618 45.100 -0.085 0.000 1.511 139 G HN 0.772 nan 8.290 nan 0.000 0.600 140 G N 0.687 109.460 108.800 -0.045 0.000 2.577 140 G HA2 0.419 4.370 3.960 -0.016 0.000 0.290 140 G HA3 0.419 4.370 3.960 -0.016 0.000 0.290 140 G C 0.691 175.586 174.900 -0.009 0.000 0.703 140 G CA 1.938 47.023 45.100 -0.026 0.000 2.032 140 G HN 1.618 nan 8.290 nan 0.000 0.508 141 Q N 0.326 120.121 119.800 -0.007 0.000 4.017 141 Q HA -0.213 4.118 4.340 -0.016 0.000 0.228 141 Q C 0.158 176.174 176.000 0.028 0.000 2.648 141 Q CA 1.804 57.613 55.803 0.010 0.000 0.295 141 Q CB -1.387 27.361 28.738 0.018 0.000 0.191 141 Q HN 0.564 nan 8.270 nan 0.000 0.523 142 D N 1.174 121.608 120.400 0.057 0.000 2.372 142 D HA 0.326 4.957 4.640 -0.016 0.000 0.243 142 D C 0.015 176.314 176.300 -0.001 0.000 1.121 142 D CA 0.380 54.441 54.000 0.102 0.000 0.898 142 D CB 0.380 41.323 40.800 0.238 0.000 1.202 142 D HN 0.312 nan 8.370 nan 0.000 0.428 143 I N 0.727 121.274 120.570 -0.039 0.000 2.365 143 I HA 0.119 4.279 4.170 -0.016 0.000 0.291 143 I C 1.398 177.399 176.117 -0.194 0.000 1.004 143 I CA -0.179 61.033 61.300 -0.146 0.000 1.311 143 I CB 1.233 39.117 38.000 -0.193 0.000 1.401 143 I HN 0.373 nan 8.210 nan 0.000 0.491 144 T N -0.753 113.677 114.554 -0.207 0.000 3.111 144 T HA 0.238 4.579 4.350 -0.016 0.000 0.284 144 T C -0.242 174.410 174.700 -0.080 0.000 0.983 144 T CA -0.516 61.524 62.100 -0.100 0.000 0.900 144 T CB -0.489 68.284 68.868 -0.157 0.000 1.132 144 T HN 0.635 nan 8.240 nan 0.000 0.531 145 D N 0.483 120.695 120.400 -0.314 0.000 2.350 145 D HA 0.658 5.288 4.640 -0.016 0.000 0.245 145 D C -0.931 175.046 176.300 -0.539 0.000 1.036 145 D CA -0.804 53.066 54.000 -0.218 0.000 0.848 145 D CB 1.026 41.756 40.800 -0.118 0.000 1.307 145 D HN 0.174 nan 8.370 nan 0.000 0.469 146 F N -0.638 119.322 119.950 0.016 0.000 2.629 146 F HA 0.661 5.177 4.527 -0.020 0.000 0.316 146 F C 0.254 176.071 175.800 0.029 0.000 1.081 146 F CA -0.863 57.162 58.000 0.040 0.000 0.954 146 F CB 2.406 41.480 39.000 0.124 0.000 1.337 146 F HN 0.436 nan 8.300 nan 0.000 0.474 147 T N -0.630 114.063 114.554 0.231 0.000 2.932 147 T HA 0.713 5.054 4.350 -0.016 0.000 0.289 147 T C -0.776 174.006 174.700 0.137 0.000 1.039 147 T CA -0.786 61.399 62.100 0.142 0.000 1.024 147 T CB 2.016 70.939 68.868 0.091 0.000 1.090 147 T HN 0.714 nan 8.240 nan 0.000 0.496 148 M N 1.534 121.174 119.600 0.068 0.000 2.456 148 M HA 0.549 5.019 4.480 -0.016 0.000 0.324 148 M C -1.784 174.486 176.300 -0.049 0.000 1.124 148 M CA -0.603 54.678 55.300 -0.031 0.000 0.959 148 M CB 1.980 34.499 32.600 -0.136 0.000 1.692 148 M HN 0.708 nan 8.290 nan 0.000 0.444 149 Q N 3.136 122.895 119.800 -0.069 0.000 2.321 149 Q HA 0.515 4.845 4.340 -0.016 0.000 0.270 149 Q C -1.706 174.284 176.000 -0.017 0.000 1.032 149 Q CA -0.254 55.571 55.803 0.037 0.000 0.784 149 Q CB 1.902 30.686 28.738 0.078 0.000 1.264 149 Q HN 0.539 nan 8.270 nan 0.000 0.448 150 F N 0.951 120.943 119.950 0.071 0.000 2.399 150 F HA 0.266 4.785 4.527 -0.014 0.000 0.342 150 F C 1.334 177.167 175.800 0.054 0.000 1.106 150 F CA -0.573 57.468 58.000 0.069 0.000 1.196 150 F CB 0.723 39.764 39.000 0.067 0.000 1.163 150 F HN 0.466 nan 8.300 nan 0.000 0.547 151 V N -1.201 118.842 119.914 0.214 0.000 3.359 151 V HA 0.362 4.472 4.120 -0.016 0.000 0.245 151 V C 0.165 176.331 176.094 0.120 0.000 1.247 151 V CA 0.648 63.025 62.300 0.129 0.000 1.145 151 V CB 0.527 32.396 31.823 0.077 0.000 0.906 151 V HN 0.928 nan 8.190 nan 0.000 0.464 152 S N 0.201 115.988 115.700 0.145 0.000 3.033 152 S HA 0.192 4.652 4.470 -0.016 0.000 0.138 152 S C -0.222 174.455 174.600 0.129 0.000 0.720 152 S CA 0.126 58.397 58.200 0.118 0.000 0.812 152 S CB -0.648 62.596 63.200 0.073 0.000 1.509 152 S HN 0.722 nan 8.310 nan 0.000 0.561 153 S N 0.000 115.812 115.700 0.187 0.000 2.498 153 S HA 0.000 4.461 4.470 -0.016 0.000 0.327 153 S CA 0.000 58.320 58.200 0.200 0.000 1.107 153 S CB 0.000 63.364 63.200 0.274 0.000 0.593 153 S HN 0.000 nan 8.310 nan 0.000 0.517