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 2zkr_1_h DATA FIRST_RESID 3 DATA SEQUENCE RPARCYRYCK NKPYPKSRFC RGVPDAKIRI FDLGRKKAKV DEFPLCGHMV DATA SEQUENCE SDEYEQLSSE ALEAARICAN KYMVKSCGKD GFHIRVRLHP FHVIRINKML DATA SEQUENCE SCAGADRLQT GMRGAFGKPQ GTVAKVHIGQ VIMSIRTKLQ NKEHVIEALR DATA SEQUENCE RAKFKFPGRQ KIHISK 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 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.318 176.300 0.029 0.000 0.893 3 R CA 0.000 56.113 56.100 0.021 0.000 0.921 3 R CB 0.000 30.314 30.300 0.023 0.000 0.687 4 P HA 0.087 nan 4.420 nan 0.000 0.263 4 P C 0.142 177.474 177.300 0.053 0.000 1.195 4 P CA 0.159 63.281 63.100 0.037 0.000 0.762 4 P CB 0.744 32.463 31.700 0.032 0.000 0.799 5 A N 4.985 127.832 122.820 0.045 0.000 1.940 5 A HA -0.229 4.091 4.320 0.000 0.000 0.219 5 A C 2.103 179.725 177.584 0.063 0.000 1.176 5 A CA 1.502 53.569 52.037 0.051 0.000 0.631 5 A CB -0.606 18.408 19.000 0.024 0.000 0.814 5 A HN 0.703 nan 8.150 nan 0.000 0.446 6 R N -0.251 120.283 120.500 0.056 0.000 2.154 6 R HA -0.226 4.114 4.340 0.000 0.000 0.248 6 R C 2.118 178.437 176.300 0.032 0.000 1.155 6 R CA 1.786 57.925 56.100 0.066 0.000 0.979 6 R CB -1.913 28.412 30.300 0.042 0.000 0.869 6 R HN 0.479 nan 8.270 nan 0.000 0.452 7 C N 0.171 119.494 119.300 0.038 0.000 2.413 7 C HA -0.123 4.337 4.460 0.000 0.000 0.276 7 C C 1.435 176.288 174.990 -0.228 0.000 1.236 7 C CA 0.655 59.684 59.018 0.018 0.000 1.735 7 C CB -0.795 27.051 27.740 0.177 0.000 2.031 7 C HN 0.642 nan 8.230 nan 0.000 0.474 8 Y N 0.314 120.638 120.300 0.040 0.000 2.707 8 Y HA 0.253 4.803 4.550 0.000 0.000 0.249 8 Y C 1.893 177.827 175.900 0.056 0.000 1.166 8 Y CA -0.054 58.074 58.100 0.047 0.000 1.184 8 Y CB -0.390 38.079 38.460 0.015 0.000 1.240 8 Y HN 0.390 nan 8.280 nan 0.000 0.547 9 R N -1.329 119.209 120.500 0.064 0.000 2.096 9 R HA -0.130 4.210 4.340 0.000 0.000 0.235 9 R C -0.253 175.999 176.300 -0.081 0.000 1.127 9 R CA 1.105 57.198 56.100 -0.011 0.000 0.968 9 R CB -0.727 29.537 30.300 -0.060 0.000 0.861 9 R HN 0.093 nan 8.270 nan 0.000 0.440 10 Y N 0.596 120.841 120.300 -0.091 0.000 2.397 10 Y HA 0.090 4.640 4.550 0.000 0.000 0.335 10 Y C 0.409 176.273 175.900 -0.061 0.000 1.213 10 Y CA -1.235 56.815 58.100 -0.082 0.000 1.391 10 Y CB 0.863 39.255 38.460 -0.113 0.000 1.293 10 Y HN 0.082 nan 8.280 nan 0.000 0.557 11 C N 4.975 124.328 119.300 0.089 0.000 2.615 11 C HA 0.102 4.562 4.460 0.000 0.000 0.503 11 C C 1.571 176.616 174.990 0.092 0.000 1.039 11 C CA -0.621 58.448 59.018 0.085 0.000 1.226 11 C CB -1.982 25.796 27.740 0.063 0.000 1.447 11 C HN 0.890 nan 8.230 nan 0.000 0.572 12 K N 0.867 121.307 120.400 0.067 0.000 2.062 12 K HA -0.025 4.295 4.320 0.000 0.000 0.205 12 K C 0.682 177.309 176.600 0.045 0.000 1.051 12 K CA 0.911 57.213 56.287 0.026 0.000 0.941 12 K CB 0.099 32.562 32.500 -0.061 0.000 0.719 12 K HN 0.556 nan 8.250 nan 0.000 0.440 13 N N 1.555 120.302 118.700 0.079 0.000 2.459 13 N HA 0.078 4.818 4.740 0.000 0.000 0.288 13 N C -0.887 174.697 175.510 0.123 0.000 1.186 13 N CA -0.616 52.497 53.050 0.106 0.000 0.917 13 N CB 1.134 39.703 38.487 0.136 0.000 1.219 13 N HN -0.035 nan 8.380 nan 0.000 0.525 14 K N -0.086 120.392 120.400 0.130 0.000 2.440 14 K HA 0.220 4.540 4.320 0.000 0.000 0.270 14 K C -2.466 174.250 176.600 0.194 0.000 0.980 14 K CA -0.688 55.679 56.287 0.134 0.000 0.953 14 K CB -1.051 31.521 32.500 0.120 0.000 0.925 14 K HN 0.283 nan 8.250 nan 0.000 0.497 15 P HA -0.078 nan 4.420 nan 0.000 0.262 15 P C -1.419 176.093 177.300 0.354 0.000 1.182 15 P CA 0.372 63.613 63.100 0.235 0.000 0.761 15 P CB 0.038 31.807 31.700 0.116 0.000 0.795 16 Y N 6.443 126.941 120.300 0.330 0.000 2.662 16 Y HA 0.328 4.878 4.550 0.000 0.000 0.358 16 Y C -1.999 173.975 175.900 0.124 0.000 1.041 16 Y CA -2.164 56.059 58.100 0.205 0.000 1.184 16 Y CB 1.472 40.119 38.460 0.312 0.000 1.114 16 Y HN 0.330 nan 8.280 nan 0.000 0.650 17 P HA 0.011 nan 4.420 nan 0.000 0.252 17 P C -0.361 176.817 177.300 -0.203 0.000 1.218 17 P CA 0.312 63.397 63.100 -0.025 0.000 0.807 17 P CB 0.381 32.152 31.700 0.119 0.000 1.072 18 K N 0.855 120.990 120.400 -0.442 0.000 2.472 18 K HA 0.053 4.373 4.320 0.000 0.000 0.280 18 K C 1.105 177.636 176.600 -0.115 0.000 1.028 18 K CA 0.247 56.319 56.287 -0.359 0.000 1.045 18 K CB 0.182 32.099 32.500 -0.973 0.000 0.902 18 K HN -0.067 nan 8.250 nan 0.000 0.478 19 S N 2.991 118.748 115.700 0.095 0.000 2.603 19 S HA 0.030 4.500 4.470 0.000 0.000 0.220 19 S C 1.078 175.738 174.600 0.100 0.000 0.967 19 S CA 0.438 58.690 58.200 0.087 0.000 0.920 19 S CB 0.148 63.385 63.200 0.061 0.000 0.773 19 S HN 0.386 nan 8.310 nan 0.000 0.529 20 R N -0.834 119.753 120.500 0.144 0.000 2.446 20 R HA 0.260 4.600 4.340 0.000 0.000 0.254 20 R C 0.438 176.522 176.300 -0.360 0.000 0.918 20 R CA 0.230 56.224 56.100 -0.177 0.000 1.069 20 R CB 0.001 30.047 30.300 -0.424 0.000 1.194 20 R HN 0.449 nan 8.270 nan 0.000 0.534 21 F N 0.103 120.000 119.950 -0.088 0.000 2.399 21 F HA 0.085 4.612 4.527 0.000 0.000 0.282 21 F C 1.451 177.216 175.800 -0.058 0.000 1.027 21 F CA -0.228 57.700 58.000 -0.119 0.000 1.333 21 F CB -0.421 38.435 39.000 -0.239 0.000 1.132 21 F HN -0.122 nan 8.300 nan 0.000 0.590 22 C N 0.638 120.008 119.300 0.116 0.000 2.355 22 C HA 0.858 5.318 4.460 0.000 0.000 0.332 22 C C -0.075 174.980 174.990 0.107 0.000 1.255 22 C CA -1.017 58.103 59.018 0.171 0.000 1.792 22 C CB 1.338 29.230 27.740 0.253 0.000 2.300 22 C HN 0.492 nan 8.230 nan 0.000 0.515 23 R N 1.150 121.716 120.500 0.109 0.000 2.950 23 R HA 0.670 5.010 4.340 0.000 0.000 0.253 23 R C 0.877 177.222 176.300 0.073 0.000 1.168 23 R CA 0.125 56.267 56.100 0.070 0.000 1.014 23 R CB 1.565 31.892 30.300 0.045 0.000 1.228 23 R HN 1.913 nan 8.270 nan 0.000 0.487 24 G N 0.460 109.288 108.800 0.048 0.000 2.176 24 G HA2 -0.227 3.733 3.960 0.000 0.000 0.252 24 G HA3 -0.227 3.733 3.960 0.000 0.000 0.252 24 G C -0.270 174.651 174.900 0.035 0.000 1.024 24 G CA 0.419 45.542 45.100 0.039 0.000 0.755 24 G HN 0.642 nan 8.290 nan 0.000 0.507 25 V N -1.218 118.718 119.914 0.037 0.000 2.407 25 V HA 0.823 4.943 4.120 0.000 0.000 0.278 25 V C -0.777 175.325 176.094 0.013 0.000 1.037 25 V CA -2.104 60.210 62.300 0.023 0.000 0.900 25 V CB 1.226 33.065 31.823 0.027 0.000 0.983 25 V HN 0.268 nan 8.190 nan 0.000 0.459 26 P HA 0.258 nan 4.420 nan 0.000 0.274 26 P C -0.556 176.743 177.300 -0.002 0.000 1.231 26 P CA -0.115 62.987 63.100 0.003 0.000 0.790 26 P CB 0.624 32.325 31.700 0.001 0.000 0.951 27 D N 0.331 120.729 120.400 -0.002 0.000 2.414 27 D HA 0.142 4.782 4.640 0.000 0.000 0.242 27 D C -0.169 176.125 176.300 -0.010 0.000 1.129 27 D CA -0.407 53.588 54.000 -0.009 0.000 0.885 27 D CB 0.564 41.361 40.800 -0.005 0.000 1.198 27 D HN 0.427 nan 8.370 nan 0.000 0.437 28 A N 2.903 125.712 122.820 -0.019 0.000 2.492 28 A HA 0.068 4.388 4.320 0.000 0.000 0.254 28 A C 0.625 178.206 177.584 -0.005 0.000 1.091 28 A CA -0.470 51.558 52.037 -0.015 0.000 0.768 28 A CB 0.177 19.160 19.000 -0.028 0.000 1.028 28 A HN 0.415 nan 8.150 nan 0.000 0.498 29 K N 3.367 123.768 120.400 0.001 0.000 3.006 29 K HA 0.265 4.585 4.320 0.000 0.000 0.262 29 K C -0.673 175.933 176.600 0.010 0.000 1.289 29 K CA 0.495 56.787 56.287 0.008 0.000 1.245 29 K CB -0.647 31.859 32.500 0.010 0.000 1.614 29 K HN 0.626 nan 8.250 nan 0.000 0.322 30 I N 2.702 123.277 120.570 0.007 0.000 2.378 30 I HA 0.217 4.387 4.170 0.000 0.000 0.291 30 I C 0.775 176.905 176.117 0.021 0.000 0.992 30 I CA -1.173 60.131 61.300 0.007 0.000 1.154 30 I CB 1.249 39.240 38.000 -0.014 0.000 1.315 30 I HN 0.153 nan 8.210 nan 0.000 0.448 31 R N 7.137 127.661 120.500 0.041 0.000 2.570 31 R HA 0.150 4.490 4.340 0.000 0.000 0.277 31 R C 0.344 176.683 176.300 0.065 0.000 1.039 31 R CA 0.281 56.428 56.100 0.078 0.000 1.065 31 R CB 0.627 30.992 30.300 0.109 0.000 0.964 31 R HN 0.730 nan 8.270 nan 0.000 0.428 32 I N 1.832 122.442 120.570 0.067 0.000 2.202 32 I HA -0.135 4.035 4.170 0.000 0.000 0.242 32 I C 0.683 176.785 176.117 -0.026 0.000 1.091 32 I CA 0.775 62.079 61.300 0.007 0.000 1.368 32 I CB -0.283 37.694 38.000 -0.039 0.000 1.058 32 I HN 0.361 nan 8.210 nan 0.000 0.410 33 F N 2.190 122.168 119.950 0.048 0.000 2.595 33 F HA -0.063 4.464 4.527 0.000 0.000 0.359 33 F C 0.803 176.625 175.800 0.036 0.000 1.147 33 F CA -0.061 57.964 58.000 0.043 0.000 1.341 33 F CB -0.196 38.822 39.000 0.031 0.000 1.104 33 F HN 0.019 nan 8.300 nan 0.000 0.603 34 D N 2.242 122.799 120.400 0.261 0.000 2.449 34 D HA 0.118 4.758 4.640 0.000 0.000 0.236 34 D C 0.304 176.695 176.300 0.152 0.000 1.149 34 D CA 0.135 54.243 54.000 0.181 0.000 0.878 34 D CB 0.407 41.333 40.800 0.209 0.000 1.198 34 D HN 0.238 nan 8.370 nan 0.000 0.446 35 L N 0.848 122.135 121.223 0.105 0.000 2.479 35 L HA 0.443 4.783 4.340 0.000 0.000 0.249 35 L C 1.757 178.656 176.870 0.049 0.000 1.178 35 L CA -0.090 54.786 54.840 0.060 0.000 0.811 35 L CB 0.118 42.202 42.059 0.042 0.000 1.187 35 L HN 0.701 nan 8.230 nan 0.000 0.480 36 G N 0.666 109.439 108.800 -0.044 0.000 2.527 36 G HA2 -0.295 3.665 3.960 0.000 0.000 0.268 36 G HA3 -0.295 3.665 3.960 0.000 0.000 0.268 36 G C -0.109 174.750 174.900 -0.069 0.000 1.175 36 G CA -0.210 44.815 45.100 -0.126 0.000 0.962 36 G HN 0.617 nan 8.290 nan 0.000 0.560 37 R N 1.527 121.991 120.500 -0.059 0.000 2.419 37 R HA 0.317 4.657 4.340 0.000 0.000 0.305 37 R C 1.842 178.075 176.300 -0.113 0.000 1.242 37 R CA 0.393 56.448 56.100 -0.075 0.000 1.105 37 R CB 0.570 30.839 30.300 -0.053 0.000 1.116 37 R HN 0.724 nan 8.270 nan 0.000 0.523 38 K N 2.234 122.605 120.400 -0.048 0.000 2.152 38 K HA -0.206 4.114 4.320 0.000 0.000 0.206 38 K C 0.820 177.400 176.600 -0.033 0.000 1.048 38 K CA 1.307 57.593 56.287 -0.001 0.000 0.933 38 K CB 0.093 32.623 32.500 0.050 0.000 0.721 38 K HN 0.239 nan 8.250 nan 0.000 0.447 39 K N 1.124 121.489 120.400 -0.058 0.000 2.009 39 K HA -0.063 4.257 4.320 0.000 0.000 0.210 39 K C 1.143 177.716 176.600 -0.047 0.000 1.049 39 K CA 1.070 57.332 56.287 -0.041 0.000 0.929 39 K CB -0.399 32.076 32.500 -0.043 0.000 0.714 39 K HN 0.320 nan 8.250 nan 0.000 0.440 40 A N 2.013 124.776 122.820 -0.094 0.000 2.406 40 A HA 0.091 4.411 4.320 0.000 0.000 0.243 40 A C 0.016 177.528 177.584 -0.120 0.000 1.082 40 A CA -0.124 51.862 52.037 -0.085 0.000 0.786 40 A CB 0.315 19.295 19.000 -0.033 0.000 1.029 40 A HN 0.002 nan 8.150 nan 0.000 0.495 41 K N 0.723 121.138 120.400 0.026 0.000 2.090 41 K HA 0.332 4.652 4.320 0.000 0.000 0.249 41 K C 1.452 178.274 176.600 0.371 0.000 0.995 41 K CA -0.588 55.781 56.287 0.138 0.000 0.914 41 K CB 0.952 33.522 32.500 0.117 0.000 1.057 41 K HN 0.344 nan 8.250 nan 0.000 0.462 42 V N 1.273 121.450 119.914 0.438 0.000 2.295 42 V HA -0.288 3.832 4.120 0.000 0.000 0.246 42 V C 1.864 178.157 176.094 0.331 0.000 1.049 42 V CA 2.417 64.975 62.300 0.430 0.000 1.024 42 V CB -0.752 31.217 31.823 0.243 0.000 0.648 42 V HN 0.824 nan 8.190 nan 0.000 0.447 43 D N 0.446 120.975 120.400 0.215 0.000 2.228 43 D HA -0.266 4.374 4.640 0.000 0.000 0.203 43 D C 1.822 178.190 176.300 0.114 0.000 0.988 43 D CA 1.448 55.534 54.000 0.143 0.000 0.864 43 D CB -0.448 40.410 40.800 0.097 0.000 0.928 43 D HN 0.481 nan 8.370 nan 0.000 0.469 44 E N -0.859 119.419 120.200 0.130 0.000 2.209 44 E HA -0.052 4.298 4.350 0.000 0.000 0.196 44 E C -0.204 176.214 176.600 -0.304 0.000 0.993 44 E CA 0.501 56.862 56.400 -0.064 0.000 0.819 44 E CB -0.198 29.463 29.700 -0.066 0.000 0.745 44 E HN 0.311 nan 8.360 nan 0.000 0.477 45 F N -0.326 119.695 119.950 0.119 0.000 2.408 45 F HA 0.272 4.799 4.527 0.000 0.000 0.344 45 F C -1.352 174.481 175.800 0.055 0.000 1.112 45 F CA -2.591 55.464 58.000 0.092 0.000 1.096 45 F CB 1.206 40.267 39.000 0.101 0.000 1.129 45 F HN -0.094 nan 8.300 nan 0.000 0.486 46 P HA -0.115 nan 4.420 nan 0.000 0.216 46 P C -0.254 177.112 177.300 0.109 0.000 1.150 46 P CA 1.442 64.598 63.100 0.094 0.000 0.837 46 P CB 0.271 32.009 31.700 0.063 0.000 0.786 47 L N -0.333 120.974 121.223 0.140 0.000 2.322 47 L HA 0.393 4.733 4.340 0.000 0.000 0.281 47 L C -0.117 176.770 176.870 0.029 0.000 1.014 47 L CA -1.118 53.765 54.840 0.071 0.000 0.815 47 L CB 1.600 43.679 42.059 0.033 0.000 1.247 47 L HN 0.003 nan 8.230 nan 0.000 0.421 48 C N 0.586 119.890 119.300 0.005 0.000 2.381 48 C HA 0.859 5.319 4.460 0.000 0.000 0.328 48 C C 0.351 175.314 174.990 -0.047 0.000 1.190 48 C CA -0.607 58.367 59.018 -0.072 0.000 1.369 48 C CB 0.296 28.020 27.740 -0.026 0.000 2.029 48 C HN 0.904 nan 8.230 nan 0.000 0.448 49 G N 2.573 111.267 108.800 -0.176 0.000 2.388 49 G HA2 0.680 4.640 3.960 0.000 0.000 0.330 49 G HA3 0.680 4.640 3.960 0.000 0.000 0.330 49 G C -1.339 173.432 174.900 -0.216 0.000 1.142 49 G CA -0.290 44.756 45.100 -0.090 0.000 0.908 49 G HN 0.913 nan 8.290 nan 0.000 0.473 50 H N 0.668 119.713 119.070 -0.042 0.000 2.572 50 H HA 0.417 4.973 4.556 0.000 0.000 0.359 50 H C 0.051 175.351 175.328 -0.047 0.000 1.134 50 H CA -0.666 55.356 56.048 -0.042 0.000 1.187 50 H CB 1.863 31.611 29.762 -0.022 0.000 1.597 50 H HN 0.336 nan 8.280 nan 0.000 0.524 51 M N 3.056 122.668 119.600 0.021 0.000 2.105 51 M HA 0.251 4.731 4.480 0.000 0.000 0.350 51 M C -0.509 175.744 176.300 -0.077 0.000 1.308 51 M CA -0.870 54.393 55.300 -0.061 0.000 1.108 51 M CB 0.667 33.182 32.600 -0.141 0.000 1.622 51 M HN 0.398 nan 8.290 nan 0.000 0.468 52 V N 1.415 121.270 119.914 -0.100 0.000 2.435 52 V HA 0.623 4.743 4.120 0.000 0.000 0.290 52 V C 0.230 176.223 176.094 -0.169 0.000 1.030 52 V CA -0.874 61.354 62.300 -0.120 0.000 0.881 52 V CB 1.322 33.068 31.823 -0.128 0.000 0.983 52 V HN 0.889 nan 8.190 nan 0.000 0.445 53 S N 2.506 118.120 115.700 -0.142 0.000 2.488 53 S HA 0.131 4.601 4.470 0.000 0.000 0.278 53 S C 0.713 175.301 174.600 -0.020 0.000 1.259 53 S CA 0.176 58.337 58.200 -0.066 0.000 1.061 53 S CB 0.889 64.159 63.200 0.116 0.000 0.910 53 S HN 1.033 nan 8.310 nan 0.000 0.491 54 D N 2.133 122.529 120.400 -0.007 0.000 2.347 54 D HA -0.029 4.611 4.640 0.000 0.000 0.215 54 D C 0.071 176.363 176.300 -0.013 0.000 0.976 54 D CA 0.531 54.516 54.000 -0.025 0.000 0.884 54 D CB -0.042 40.739 40.800 -0.032 0.000 0.915 54 D HN 0.777 nan 8.370 nan 0.000 0.526 55 E N -0.801 119.414 120.200 0.025 0.000 2.256 55 E HA 0.195 4.545 4.350 0.000 0.000 0.267 55 E C -1.274 175.328 176.600 0.002 0.000 0.892 55 E CA -1.176 55.225 56.400 0.002 0.000 0.775 55 E CB 1.698 31.393 29.700 -0.008 0.000 1.207 55 E HN 0.050 nan 8.360 nan 0.000 0.420 56 Y N 2.943 123.154 120.300 -0.149 0.000 2.605 56 Y HA -0.004 4.546 4.550 0.000 0.000 0.336 56 Y C -0.224 175.630 175.900 -0.076 0.000 1.111 56 Y CA 0.891 58.912 58.100 -0.132 0.000 1.422 56 Y CB 0.240 38.600 38.460 -0.167 0.000 1.193 56 Y HN 0.399 nan 8.280 nan 0.000 0.526 57 E N 4.148 124.024 120.200 -0.540 0.000 2.458 57 E HA 0.280 4.630 4.350 0.000 0.000 0.278 57 E C -1.430 174.916 176.600 -0.424 0.000 1.004 57 E CA -1.060 55.096 56.400 -0.406 0.000 0.823 57 E CB 1.788 31.291 29.700 -0.328 0.000 1.396 57 E HN 0.603 nan 8.360 nan 0.000 0.463 58 Q N 0.903 120.537 119.800 -0.277 0.000 2.322 58 Q HA 0.530 4.870 4.340 0.000 0.000 0.265 58 Q C -0.630 175.282 176.000 -0.147 0.000 0.985 58 Q CA -0.499 55.206 55.803 -0.164 0.000 0.849 58 Q CB 1.830 30.516 28.738 -0.085 0.000 1.274 58 Q HN 0.260 nan 8.270 nan 0.000 0.449 59 L N 2.102 123.275 121.223 -0.084 0.000 2.295 59 L HA 0.360 4.700 4.340 0.000 0.000 0.281 59 L C -0.054 176.810 176.870 -0.010 0.000 1.018 59 L CA -0.573 54.227 54.840 -0.067 0.000 0.841 59 L CB 1.435 43.506 42.059 0.020 0.000 1.218 59 L HN 0.550 nan 8.230 nan 0.000 0.424 60 S N 0.790 116.481 115.700 -0.016 0.000 2.563 60 S HA -0.076 4.394 4.470 0.000 0.000 0.284 60 S C 1.359 175.965 174.600 0.011 0.000 1.331 60 S CA -0.026 58.177 58.200 0.005 0.000 1.047 60 S CB 1.422 64.623 63.200 0.002 0.000 0.859 60 S HN 0.754 nan 8.310 nan 0.000 0.514 61 S N 1.265 116.970 115.700 0.008 0.000 2.407 61 S HA -0.219 4.251 4.470 0.000 0.000 0.235 61 S C 1.800 176.406 174.600 0.010 0.000 1.036 61 S CA 1.893 60.096 58.200 0.004 0.000 1.013 61 S CB -0.349 62.848 63.200 -0.005 0.000 0.820 61 S HN 0.782 nan 8.310 nan 0.000 0.476 62 E N 0.294 120.500 120.200 0.011 0.000 2.049 62 E HA -0.190 4.160 4.350 0.000 0.000 0.198 62 E C 2.214 178.829 176.600 0.025 0.000 1.007 62 E CA 1.270 57.679 56.400 0.015 0.000 0.809 62 E CB -0.469 29.238 29.700 0.011 0.000 0.749 62 E HN 0.626 nan 8.360 nan 0.000 0.450 63 A N 0.869 123.705 122.820 0.026 0.000 1.883 63 A HA -0.196 4.124 4.320 0.000 0.000 0.217 63 A C 2.156 179.780 177.584 0.066 0.000 1.186 63 A CA 1.448 53.511 52.037 0.044 0.000 0.624 63 A CB -0.768 18.248 19.000 0.027 0.000 0.822 63 A HN 0.375 nan 8.150 nan 0.000 0.444 64 L N -0.133 121.125 121.223 0.057 0.000 2.012 64 L HA -0.173 4.167 4.340 0.000 0.000 0.210 64 L C 2.368 179.263 176.870 0.040 0.000 1.073 64 L CA 2.741 57.615 54.840 0.057 0.000 0.748 64 L CB -0.679 41.400 42.059 0.034 0.000 0.891 64 L HN 0.540 nan 8.230 nan 0.000 0.431 65 E N -0.255 119.962 120.200 0.030 0.000 2.049 65 E HA -0.237 4.113 4.350 0.000 0.000 0.198 65 E C 2.108 178.731 176.600 0.038 0.000 1.007 65 E CA 1.867 58.283 56.400 0.028 0.000 0.809 65 E CB -0.504 29.208 29.700 0.021 0.000 0.749 65 E HN 0.507 nan 8.360 nan 0.000 0.450 66 A N 0.735 123.581 122.820 0.044 0.000 1.883 66 A HA -0.082 4.238 4.320 0.000 0.000 0.217 66 A C 2.468 180.091 177.584 0.065 0.000 1.186 66 A CA 2.494 54.562 52.037 0.052 0.000 0.624 66 A CB -1.172 17.860 19.000 0.054 0.000 0.822 66 A HN 0.421 nan 8.150 nan 0.000 0.444 67 A N -0.615 122.250 122.820 0.076 0.000 1.873 67 A HA -0.156 4.164 4.320 0.000 0.000 0.215 67 A C 2.305 179.925 177.584 0.061 0.000 1.186 67 A CA 1.677 53.763 52.037 0.080 0.000 0.616 67 A CB -0.558 18.500 19.000 0.096 0.000 0.823 67 A HN 0.427 nan 8.150 nan 0.000 0.442 68 R N -0.040 120.489 120.500 0.049 0.000 2.083 68 R HA -0.134 4.206 4.340 0.000 0.000 0.237 68 R C 2.061 178.392 176.300 0.051 0.000 1.137 68 R CA 1.989 58.114 56.100 0.042 0.000 0.951 68 R CB -0.766 29.552 30.300 0.029 0.000 0.851 68 R HN 0.595 nan 8.270 nan 0.000 0.434 69 I N 0.392 120.991 120.570 0.048 0.000 2.127 69 I HA -0.373 3.797 4.170 0.000 0.000 0.241 69 I C 2.209 178.365 176.117 0.065 0.000 1.075 69 I CA 1.631 62.960 61.300 0.049 0.000 1.334 69 I CB -0.136 37.887 38.000 0.039 0.000 1.040 69 I HN 0.262 nan 8.210 nan 0.000 0.405 70 C N 0.885 120.228 119.300 0.071 0.000 2.413 70 C HA -0.133 4.327 4.460 0.000 0.000 0.277 70 C C 3.012 178.072 174.990 0.117 0.000 1.265 70 C CA 0.826 59.896 59.018 0.087 0.000 1.752 70 C CB -1.578 26.210 27.740 0.080 0.000 1.998 70 C HN 0.699 nan 8.230 nan 0.000 0.489 71 A N 0.915 123.798 122.820 0.105 0.000 1.828 71 A HA -0.234 4.086 4.320 0.000 0.000 0.215 71 A C 2.145 179.835 177.584 0.176 0.000 1.203 71 A CA 1.979 54.094 52.037 0.130 0.000 0.614 71 A CB -1.029 18.022 19.000 0.084 0.000 0.844 71 A HN 0.682 nan 8.150 nan 0.000 0.445 72 N N -0.223 118.552 118.700 0.125 0.000 2.104 72 N HA -0.205 4.535 4.740 0.000 0.000 0.190 72 N C 1.866 177.422 175.510 0.077 0.000 1.024 72 N CA 1.756 54.870 53.050 0.107 0.000 0.853 72 N CB -0.211 38.313 38.487 0.062 0.000 1.008 72 N HN 0.572 nan 8.380 nan 0.000 0.424 73 K N -0.268 120.176 120.400 0.074 0.000 2.113 73 K HA -0.241 4.079 4.320 0.000 0.000 0.208 73 K C 2.109 178.741 176.600 0.054 0.000 1.047 73 K CA 1.366 57.683 56.287 0.050 0.000 0.928 73 K CB -0.336 32.200 32.500 0.059 0.000 0.716 73 K HN 0.229 nan 8.250 nan 0.000 0.446 74 Y N 0.958 121.277 120.300 0.031 0.000 2.145 74 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 74 Y C 2.015 177.941 175.900 0.042 0.000 1.145 74 Y CA 1.757 59.881 58.100 0.041 0.000 1.148 74 Y CB -0.096 38.401 38.460 0.063 0.000 0.981 74 Y HN 0.048 nan 8.280 nan 0.000 0.507 75 M N -0.036 119.595 119.600 0.053 0.000 2.080 75 M HA -0.164 4.316 4.480 0.000 0.000 0.260 75 M C 2.397 178.594 176.300 -0.173 0.000 1.068 75 M CA 1.977 57.307 55.300 0.051 0.000 1.109 75 M CB -2.010 30.761 32.600 0.285 0.000 1.342 75 M HN 0.383 nan 8.290 nan 0.000 0.405 76 V N 0.464 120.283 119.914 -0.158 0.000 2.332 76 V HA -0.291 3.829 4.120 0.000 0.000 0.248 76 V C 2.366 178.341 176.094 -0.199 0.000 1.055 76 V CA 2.344 64.538 62.300 -0.177 0.000 1.038 76 V CB -1.441 30.310 31.823 -0.120 0.000 0.651 76 V HN 0.585 nan 8.190 nan 0.000 0.450 77 K N 2.623 122.886 120.400 -0.228 0.000 2.057 77 K HA -0.148 4.172 4.320 0.000 0.000 0.207 77 K C 2.266 178.678 176.600 -0.314 0.000 1.049 77 K CA 2.173 58.318 56.287 -0.237 0.000 0.931 77 K CB -0.817 31.555 32.500 -0.212 0.000 0.714 77 K HN 0.674 nan 8.250 nan 0.000 0.440 78 S N 0.682 116.082 115.700 -0.500 0.000 2.335 78 S HA -0.112 4.358 4.470 0.000 0.000 0.217 78 S C 2.276 176.603 174.600 -0.455 0.000 1.032 78 S CA 0.949 58.764 58.200 -0.642 0.000 0.985 78 S CB -0.830 61.707 63.200 -1.104 0.000 0.896 78 S HN 0.491 nan 8.310 nan 0.000 0.445 79 C N 1.649 120.758 119.300 -0.319 0.000 2.495 79 C HA 0.565 5.025 4.460 0.000 0.000 0.275 79 C C 1.713 176.608 174.990 -0.158 0.000 1.392 79 C CA 0.047 58.961 59.018 -0.174 0.000 1.766 79 C CB -1.607 26.053 27.740 -0.133 0.000 1.933 79 C HN 1.045 nan 8.230 nan 0.000 0.519 80 G N 0.224 108.917 108.800 -0.177 0.000 2.685 80 G HA2 -0.173 3.787 3.960 0.000 0.000 0.387 80 G HA3 -0.173 3.787 3.960 0.000 0.000 0.387 80 G C 0.361 175.172 174.900 -0.149 0.000 1.324 80 G CA -0.026 44.991 45.100 -0.138 0.000 0.878 80 G HN 0.283 nan 8.290 nan 0.000 0.527 81 K N -0.202 120.129 120.400 -0.115 0.000 2.044 81 K HA -0.075 4.245 4.320 0.000 0.000 0.210 81 K C 0.492 177.013 176.600 -0.132 0.000 1.049 81 K CA 1.810 58.030 56.287 -0.112 0.000 0.927 81 K CB -0.063 32.389 32.500 -0.080 0.000 0.713 81 K HN 0.440 nan 8.250 nan 0.000 0.443 82 D N 0.452 120.783 120.400 -0.116 0.000 2.736 82 D HA 0.147 4.787 4.640 0.000 0.000 0.293 82 D C 0.269 176.500 176.300 -0.115 0.000 1.241 82 D CA 0.002 53.938 54.000 -0.105 0.000 0.965 82 D CB 0.835 41.599 40.800 -0.060 0.000 0.992 82 D HN 0.216 nan 8.370 nan 0.000 0.510 83 G N 0.253 108.914 108.800 -0.232 0.000 3.086 83 G HA2 0.334 4.294 3.960 0.000 0.000 0.159 83 G HA3 0.334 4.294 3.960 0.000 0.000 0.159 83 G C 0.472 175.225 174.900 -0.244 0.000 1.654 83 G CA -0.357 44.579 45.100 -0.272 0.000 1.078 83 G HN 0.245 nan 8.290 nan 0.000 0.558 84 F N 0.302 120.222 119.950 -0.050 0.000 2.173 84 F HA 0.565 5.092 4.527 0.000 0.000 0.219 84 F C 0.465 176.212 175.800 -0.088 0.000 0.794 84 F CA -0.823 57.032 58.000 -0.241 0.000 1.131 84 F CB -0.486 38.264 39.000 -0.417 0.000 2.087 84 F HN 0.621 nan 8.300 nan 0.000 0.628 85 H N -1.030 118.045 119.070 0.007 0.000 2.894 85 H HA 0.665 5.221 4.556 0.000 0.000 0.367 85 H C -1.746 173.682 175.328 0.165 0.000 1.144 85 H CA -1.695 54.384 56.048 0.052 0.000 1.180 85 H CB 1.104 30.860 29.762 -0.011 0.000 1.758 85 H HN 0.677 nan 8.280 nan 0.000 0.541 86 I N 2.841 123.516 120.570 0.175 0.000 2.569 86 I HA 0.468 4.638 4.170 0.000 0.000 0.296 86 I C -0.084 176.069 176.117 0.059 0.000 1.028 86 I CA -0.948 60.393 61.300 0.069 0.000 1.082 86 I CB 2.249 40.321 38.000 0.120 0.000 1.264 86 I HN 0.607 nan 8.210 nan 0.000 0.429 87 R N 4.640 125.144 120.500 0.007 0.000 2.628 87 R HA 0.659 4.999 4.340 0.000 0.000 0.288 87 R C -1.701 174.592 176.300 -0.012 0.000 0.980 87 R CA -0.737 55.375 56.100 0.019 0.000 0.891 87 R CB 2.153 32.477 30.300 0.039 0.000 1.188 87 R HN 0.406 nan 8.270 nan 0.000 0.450 88 V N 5.290 125.191 119.914 -0.022 0.000 2.389 88 V HA 0.205 4.325 4.120 0.000 0.000 0.264 88 V C 0.918 176.956 176.094 -0.093 0.000 1.049 88 V CA -0.336 61.933 62.300 -0.052 0.000 0.932 88 V CB 0.608 32.394 31.823 -0.061 0.000 1.011 88 V HN 0.875 nan 8.190 nan 0.000 0.475 89 R N 4.618 125.087 120.500 -0.052 0.000 2.093 89 R HA 0.143 4.483 4.340 0.000 0.000 0.224 89 R C 0.345 176.590 176.300 -0.092 0.000 1.101 89 R CA 0.511 56.596 56.100 -0.024 0.000 0.979 89 R CB -0.004 30.328 30.300 0.052 0.000 0.877 89 R HN 0.446 nan 8.270 nan 0.000 0.441 90 L N 1.892 123.068 121.223 -0.078 0.000 2.395 90 L HA 0.162 4.502 4.340 0.000 0.000 0.269 90 L C -0.365 176.348 176.870 -0.261 0.000 1.133 90 L CA 0.220 55.059 54.840 -0.002 0.000 0.812 90 L CB 0.795 42.903 42.059 0.082 0.000 1.125 90 L HN 0.188 nan 8.230 nan 0.000 0.452 91 H N 2.013 121.090 119.070 0.012 0.000 2.489 91 H HA 0.336 4.892 4.556 0.000 0.000 0.343 91 H C -2.108 173.029 175.328 -0.320 0.000 1.086 91 H CA -2.118 53.782 56.048 -0.247 0.000 1.198 91 H CB 0.879 30.327 29.762 -0.524 0.000 1.490 91 H HN 0.315 nan 8.280 nan 0.000 0.504 92 P HA -0.023 nan 4.420 nan 0.000 0.266 92 P C -0.130 177.067 177.300 -0.172 0.000 1.419 92 P CA 0.321 63.381 63.100 -0.067 0.000 1.112 92 P CB -0.182 31.503 31.700 -0.025 0.000 1.438 93 F N 0.148 120.167 119.950 0.115 0.000 2.179 93 F HA -0.016 4.511 4.527 0.000 0.000 0.292 93 F C 1.885 177.746 175.800 0.102 0.000 1.089 93 F CA 0.749 58.807 58.000 0.096 0.000 1.295 93 F CB -0.761 38.297 39.000 0.097 0.000 1.041 93 F HN 0.365 nan 8.300 nan 0.000 0.487 94 H N 1.572 120.784 119.070 0.237 0.000 2.848 94 H HA 0.190 4.746 4.556 0.000 0.000 0.317 94 H C -0.636 174.766 175.328 0.124 0.000 1.046 94 H CA -0.238 55.910 56.048 0.167 0.000 1.470 94 H CB 0.823 30.672 29.762 0.144 0.000 1.483 94 H HN -0.196 nan 8.280 nan 0.000 0.548 95 V N 7.346 126.989 119.914 -0.451 0.000 2.530 95 V HA 0.037 4.157 4.120 0.000 0.000 0.282 95 V C 0.583 176.423 176.094 -0.422 0.000 1.048 95 V CA -0.454 61.674 62.300 -0.286 0.000 0.997 95 V CB 0.950 32.737 31.823 -0.059 0.000 0.987 95 V HN 0.538 nan 8.190 nan 0.000 0.477 96 I N 5.502 125.958 120.570 -0.189 0.000 2.392 96 I HA 0.546 4.716 4.170 0.000 0.000 0.295 96 I C 0.316 176.290 176.117 -0.238 0.000 0.985 96 I CA -0.374 60.835 61.300 -0.152 0.000 1.221 96 I CB 1.544 39.506 38.000 -0.064 0.000 1.366 96 I HN 0.622 nan 8.210 nan 0.000 0.467 97 R N 4.520 124.762 120.500 -0.430 0.000 2.902 97 R HA 0.738 5.078 4.340 0.000 0.000 0.258 97 R C -0.868 174.770 176.300 -1.104 0.000 1.071 97 R CA -0.804 54.924 56.100 -0.619 0.000 1.024 97 R CB 2.658 32.517 30.300 -0.734 0.000 1.184 97 R HN 0.569 nan 8.270 nan 0.000 0.492 98 I N 1.136 121.218 120.570 -0.814 0.000 2.478 98 I HA 0.145 4.315 4.170 0.000 0.000 0.287 98 I C 0.724 176.679 176.117 -0.270 0.000 1.042 98 I CA -0.436 60.416 61.300 -0.746 0.000 1.067 98 I CB 1.667 39.483 38.000 -0.306 0.000 1.233 98 I HN 0.722 nan 8.210 nan 0.000 0.431 99 N N 6.966 125.704 118.700 0.064 0.000 2.096 99 N HA -0.260 4.480 4.740 0.000 0.000 0.195 99 N C 0.384 175.920 175.510 0.043 0.000 1.017 99 N CA 2.108 55.220 53.050 0.103 0.000 0.870 99 N CB 0.061 38.662 38.487 0.191 0.000 1.024 99 N HN 0.794 nan 8.380 nan 0.000 0.434 100 K N -2.479 117.960 120.400 0.066 0.000 1.394 100 K HA -0.251 4.069 4.320 0.000 0.000 0.710 100 K C 0.962 177.577 176.600 0.026 0.000 1.860 100 K CA 1.369 57.676 56.287 0.033 0.000 1.178 100 K CB -1.020 31.478 32.500 -0.004 0.000 2.111 100 K HN -0.111 nan 8.250 nan 0.000 0.526 101 M N -0.441 119.168 119.600 0.015 0.000 2.123 101 M HA 0.020 4.500 4.480 0.000 0.000 0.263 101 M C 2.318 178.622 176.300 0.007 0.000 1.069 101 M CA 1.726 57.032 55.300 0.010 0.000 1.133 101 M CB -0.970 31.634 32.600 0.008 0.000 1.356 101 M HN 0.562 nan 8.290 nan 0.000 0.415 102 L N 0.721 121.948 121.223 0.005 0.000 2.127 102 L HA -0.122 4.218 4.340 0.000 0.000 0.211 102 L C 1.153 178.027 176.870 0.007 0.000 1.089 102 L CA 0.358 55.201 54.840 0.005 0.000 0.757 102 L CB -0.980 41.081 42.059 0.004 0.000 0.899 102 L HN 0.338 nan 8.230 nan 0.000 0.434 103 S N -0.026 115.679 115.700 0.008 0.000 3.205 103 S HA -0.076 4.394 4.470 0.000 0.000 0.381 103 S C 0.073 174.678 174.600 0.007 0.000 1.122 103 S CA -0.610 57.596 58.200 0.010 0.000 1.485 103 S CB -0.687 62.520 63.200 0.012 0.000 1.058 103 S HN 0.324 nan 8.310 nan 0.000 0.570 104 C N 4.870 124.174 119.300 0.007 0.000 2.435 104 C HA 0.703 5.163 4.460 0.000 0.000 0.375 104 C C 0.969 175.962 174.990 0.005 0.000 1.281 104 C CA -0.236 58.785 59.018 0.005 0.000 1.963 104 C CB -1.022 26.721 27.740 0.005 0.000 2.490 104 C HN 1.085 nan 8.230 nan 0.000 0.557 105 A N 5.252 128.072 122.820 0.001 0.000 2.371 105 A HA 0.695 5.015 4.320 0.000 0.000 0.257 105 A C 0.847 178.432 177.584 0.001 0.000 1.089 105 A CA 0.716 52.753 52.037 -0.000 0.000 0.794 105 A CB -0.401 18.597 19.000 -0.004 0.000 1.029 105 A HN 2.778 nan 8.150 nan 0.000 0.488 106 G N -0.562 108.239 108.800 0.001 0.000 2.828 106 G HA2 0.422 4.382 3.960 0.000 0.000 0.463 106 G HA3 0.422 4.382 3.960 0.000 0.000 0.463 106 G C -0.025 174.878 174.900 0.005 0.000 1.394 106 G CA -0.185 44.917 45.100 0.003 0.000 0.862 106 G HN 2.418 nan 8.290 nan 0.000 0.540 107 A N 0.191 123.014 122.820 0.006 0.000 2.409 107 A HA 0.672 4.992 4.320 0.000 0.000 0.300 107 A C 1.006 178.594 177.584 0.006 0.000 1.273 107 A CA 0.739 52.780 52.037 0.007 0.000 0.774 107 A CB 0.742 19.747 19.000 0.008 0.000 1.144 107 A HN 1.183 nan 8.150 nan 0.000 0.472 108 D N 2.942 123.346 120.400 0.006 0.000 2.103 108 D HA -0.103 4.537 4.640 0.000 0.000 0.199 108 D C 0.654 176.958 176.300 0.006 0.000 0.978 108 D CA 0.937 54.940 54.000 0.006 0.000 0.829 108 D CB 0.135 40.938 40.800 0.005 0.000 0.981 108 D HN 0.703 nan 8.370 nan 0.000 0.464 109 R N -0.613 119.892 120.500 0.008 0.000 2.795 109 R HA 0.409 4.749 4.340 0.000 0.000 0.275 109 R C 1.089 177.396 176.300 0.011 0.000 0.981 109 R CA -0.831 55.274 56.100 0.009 0.000 0.917 109 R CB 1.281 31.587 30.300 0.009 0.000 1.202 109 R HN -0.099 nan 8.270 nan 0.000 0.469 110 L N 0.784 122.014 121.223 0.011 0.000 2.189 110 L HA -0.243 4.097 4.340 0.000 0.000 0.214 110 L C 2.697 179.578 176.870 0.017 0.000 1.097 110 L CA 1.702 56.550 54.840 0.014 0.000 0.764 110 L CB -0.426 41.642 42.059 0.014 0.000 0.900 110 L HN 0.827 nan 8.230 nan 0.000 0.436 111 Q N 0.195 120.006 119.800 0.017 0.000 2.152 111 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 111 Q C 0.924 176.938 176.000 0.022 0.000 0.985 111 Q CA 1.706 57.521 55.803 0.021 0.000 0.863 111 Q CB -0.012 28.738 28.738 0.019 0.000 0.904 111 Q HN 0.589 nan 8.270 nan 0.000 0.422 112 T N -2.392 112.173 114.554 0.017 0.000 2.882 112 T HA 0.625 4.975 4.350 0.000 0.000 0.287 112 T C 0.418 175.128 174.700 0.016 0.000 1.014 112 T CA -0.181 61.928 62.100 0.016 0.000 1.049 112 T CB 1.649 70.524 68.868 0.011 0.000 1.001 112 T HN 0.556 nan 8.240 nan 0.000 0.525 113 G N 1.101 109.910 108.800 0.014 0.000 2.408 113 G HA2 0.021 3.981 3.960 0.000 0.000 0.682 113 G HA3 0.021 3.981 3.960 0.000 0.000 0.682 113 G C 0.247 175.157 174.900 0.016 0.000 1.303 113 G CA -0.075 45.033 45.100 0.013 0.000 0.966 113 G HN 0.808 nan 8.290 nan 0.000 0.560 114 M N 0.211 119.819 119.600 0.013 0.000 2.080 114 M HA 0.027 4.507 4.480 0.000 0.000 0.260 114 M C 1.556 177.873 176.300 0.029 0.000 1.068 114 M CA 1.606 56.916 55.300 0.016 0.000 1.109 114 M CB -0.935 31.671 32.600 0.009 0.000 1.342 114 M HN 0.658 nan 8.290 nan 0.000 0.405 115 R N -0.175 120.343 120.500 0.030 0.000 2.698 115 R HA 0.115 4.455 4.340 0.000 0.000 0.266 115 R C 0.721 177.050 176.300 0.050 0.000 1.026 115 R CA 1.088 57.213 56.100 0.041 0.000 1.102 115 R CB -0.052 30.269 30.300 0.034 0.000 0.978 115 R HN 0.657 nan 8.270 nan 0.000 0.436 116 G N 1.997 110.838 108.800 0.069 0.000 2.203 116 G HA2 -0.367 3.593 3.960 0.000 0.000 0.263 116 G HA3 -0.367 3.593 3.960 0.000 0.000 0.263 116 G C 0.810 175.765 174.900 0.092 0.000 1.012 116 G CA 0.675 45.827 45.100 0.086 0.000 0.749 116 G HN 0.858 nan 8.290 nan 0.000 0.512 117 A N -0.452 122.420 122.820 0.086 0.000 1.986 117 A HA 0.170 4.490 4.320 0.000 0.000 0.220 117 A C 1.217 178.811 177.584 0.016 0.000 1.171 117 A CA 1.232 53.302 52.037 0.054 0.000 0.640 117 A CB -0.267 18.766 19.000 0.054 0.000 0.811 117 A HN 1.334 nan 8.150 nan 0.000 0.451 118 F N 1.714 121.648 119.950 -0.027 0.000 2.392 118 F HA 0.248 4.775 4.527 0.000 0.000 0.385 118 F C 1.276 177.018 175.800 -0.097 0.000 1.032 118 F CA -0.014 57.933 58.000 -0.088 0.000 1.008 118 F CB -0.414 38.519 39.000 -0.112 0.000 0.915 118 F HN 0.195 nan 8.300 nan 0.000 0.532 119 G N 5.517 113.887 108.800 -0.717 0.000 2.651 119 G HA2 0.117 4.077 3.960 0.000 0.000 0.260 119 G HA3 0.117 4.077 3.960 0.000 0.000 0.260 119 G C -0.340 174.349 174.900 -0.352 0.000 1.216 119 G CA -0.940 43.910 45.100 -0.418 0.000 0.913 119 G HN 0.435 nan 8.290 nan 0.000 0.535 120 K N 0.962 121.239 120.400 -0.206 0.000 2.448 120 K HA 0.104 4.424 4.320 0.000 0.000 0.278 120 K C -2.238 174.255 176.600 -0.179 0.000 1.009 120 K CA -1.250 54.959 56.287 -0.129 0.000 0.995 120 K CB 0.916 33.365 32.500 -0.086 0.000 0.917 120 K HN 0.133 nan 8.250 nan 0.000 0.481 121 P HA -0.052 nan 4.420 nan 0.000 0.257 121 P C 0.359 177.609 177.300 -0.084 0.000 1.189 121 P CA 0.442 63.500 63.100 -0.070 0.000 0.780 121 P CB 0.374 32.092 31.700 0.030 0.000 0.772 122 Q N 3.072 122.796 119.800 -0.126 0.000 2.134 122 Q HA 0.143 4.483 4.340 0.000 0.000 0.195 122 Q C 0.774 176.738 176.000 -0.059 0.000 0.958 122 Q CA 1.277 57.020 55.803 -0.100 0.000 0.840 122 Q CB 0.199 28.854 28.738 -0.139 0.000 0.918 122 Q HN 0.586 nan 8.270 nan 0.000 0.467 123 G N -1.005 107.760 108.800 -0.058 0.000 2.393 123 G HA2 0.237 4.197 3.960 0.000 0.000 0.264 123 G HA3 0.237 4.197 3.960 0.000 0.000 0.264 123 G C -1.504 173.375 174.900 -0.034 0.000 1.221 123 G CA -0.003 45.077 45.100 -0.034 0.000 0.912 123 G HN 0.065 nan 8.290 nan 0.000 0.483 124 T N -1.592 112.951 114.554 -0.018 0.000 2.883 124 T HA 0.704 5.054 4.350 0.000 0.000 0.301 124 T C -1.822 172.890 174.700 0.020 0.000 1.158 124 T CA -0.022 62.073 62.100 -0.008 0.000 1.007 124 T CB 1.796 70.654 68.868 -0.016 0.000 1.186 124 T HN 1.608 nan 8.240 nan 0.000 0.499 125 V N 1.769 121.719 119.914 0.061 0.000 3.087 125 V HA 0.879 4.999 4.120 0.000 0.000 0.306 125 V C -1.055 175.112 176.094 0.121 0.000 1.187 125 V CA -0.490 61.861 62.300 0.084 0.000 0.999 125 V CB 1.999 33.891 31.823 0.116 0.000 1.049 125 V HN 1.241 nan 8.190 nan 0.000 0.431 126 A N 4.750 127.625 122.820 0.093 0.000 2.274 126 A HA 0.681 5.001 4.320 0.000 0.000 0.309 126 A C -0.242 177.393 177.584 0.086 0.000 1.226 126 A CA -0.543 51.574 52.037 0.133 0.000 0.853 126 A CB 0.373 19.438 19.000 0.108 0.000 1.146 126 A HN 0.802 nan 8.150 nan 0.000 0.518 127 K N 1.736 122.198 120.400 0.103 0.000 2.316 127 K HA 0.410 4.730 4.320 0.000 0.000 0.289 127 K C -0.949 175.643 176.600 -0.015 0.000 1.070 127 K CA -0.083 56.186 56.287 -0.031 0.000 0.928 127 K CB 1.085 33.594 32.500 0.015 0.000 1.039 127 K HN 0.401 nan 8.250 nan 0.000 0.480 128 V N 3.538 123.378 119.914 -0.123 0.000 2.384 128 V HA 0.098 4.218 4.120 0.000 0.000 0.287 128 V C -0.250 175.810 176.094 -0.058 0.000 1.020 128 V CA -0.921 61.373 62.300 -0.010 0.000 0.850 128 V CB 0.968 32.834 31.823 0.072 0.000 0.987 128 V HN 0.717 nan 8.190 nan 0.000 0.436 129 H N 3.554 122.682 119.070 0.097 0.000 2.629 129 H HA 0.391 4.947 4.556 0.000 0.000 0.357 129 H C 0.368 175.796 175.328 0.167 0.000 1.121 129 H CA -0.164 56.057 56.048 0.288 0.000 1.406 129 H CB 0.905 30.843 29.762 0.294 0.000 1.456 129 H HN 0.705 nan 8.280 nan 0.000 0.579 130 I N 3.772 124.191 120.570 -0.251 0.000 3.017 130 I HA -0.108 4.062 4.170 0.000 0.000 0.310 130 I C 1.187 177.298 176.117 -0.011 0.000 1.220 130 I CA 1.799 63.003 61.300 -0.161 0.000 1.450 130 I CB -0.057 37.793 38.000 -0.249 0.000 1.317 130 I HN 1.048 nan 8.210 nan 0.000 0.570 131 G N 4.665 113.457 108.800 -0.013 0.000 2.189 131 G HA2 -0.299 3.661 3.960 0.000 0.000 0.267 131 G HA3 -0.299 3.661 3.960 0.000 0.000 0.267 131 G C 0.296 175.206 174.900 0.015 0.000 0.975 131 G CA 0.340 45.434 45.100 -0.010 0.000 0.644 131 G HN 0.728 nan 8.290 nan 0.000 0.537 132 Q N -0.436 119.398 119.800 0.056 0.000 2.354 132 Q HA 0.483 4.823 4.340 0.000 0.000 0.244 132 Q C 0.301 176.310 176.000 0.014 0.000 0.969 132 Q CA -0.205 55.632 55.803 0.056 0.000 0.885 132 Q CB 2.256 31.055 28.738 0.100 0.000 1.241 132 Q HN 0.351 nan 8.270 nan 0.000 0.461 133 V N 3.814 123.743 119.914 0.025 0.000 2.408 133 V HA -0.009 4.111 4.120 0.000 0.000 0.267 133 V C 0.716 176.830 176.094 0.034 0.000 1.047 133 V CA 0.184 62.507 62.300 0.039 0.000 0.937 133 V CB 0.561 32.454 31.823 0.117 0.000 0.999 133 V HN 0.802 nan 8.190 nan 0.000 0.472 134 I N 6.870 127.429 120.570 -0.018 0.000 2.193 134 I HA 0.087 4.257 4.170 0.000 0.000 0.240 134 I C 0.903 177.006 176.117 -0.022 0.000 1.084 134 I CA 1.563 62.847 61.300 -0.026 0.000 1.365 134 I CB 0.070 38.010 38.000 -0.100 0.000 1.064 134 I HN 0.492 nan 8.210 nan 0.000 0.410 135 M N 0.725 120.301 119.600 -0.040 0.000 2.383 135 M HA 0.342 4.822 4.480 0.000 0.000 0.325 135 M C -0.503 175.760 176.300 -0.062 0.000 1.092 135 M CA -0.365 54.907 55.300 -0.048 0.000 0.961 135 M CB 1.364 33.925 32.600 -0.066 0.000 1.672 135 M HN 0.297 nan 8.290 nan 0.000 0.438 136 S N 3.515 119.144 115.700 -0.119 0.000 2.594 136 S HA 0.703 5.173 4.470 0.000 0.000 0.296 136 S C -0.761 173.652 174.600 -0.311 0.000 1.124 136 S CA -0.834 57.165 58.200 -0.335 0.000 1.011 136 S CB 1.987 64.947 63.200 -0.400 0.000 1.016 136 S HN 0.706 nan 8.310 nan 0.000 0.485 137 I N 2.489 122.831 120.570 -0.380 0.000 2.460 137 I HA 0.560 4.730 4.170 0.000 0.000 0.298 137 I C -0.819 175.020 176.117 -0.464 0.000 0.989 137 I CA -0.981 60.094 61.300 -0.375 0.000 1.173 137 I CB 1.765 39.538 38.000 -0.378 0.000 1.338 137 I HN 0.835 nan 8.210 nan 0.000 0.456 138 R N 4.157 124.327 120.500 -0.550 0.000 2.480 138 R HA 0.593 4.933 4.340 0.000 0.000 0.306 138 R C -0.621 175.285 176.300 -0.657 0.000 0.958 138 R CA -0.414 55.380 56.100 -0.510 0.000 0.861 138 R CB 2.055 32.001 30.300 -0.591 0.000 1.171 138 R HN 0.669 nan 8.270 nan 0.000 0.445 139 T N 0.630 114.950 114.554 -0.389 0.000 2.778 139 T HA 0.345 4.695 4.350 0.000 0.000 0.293 139 T C -1.201 173.691 174.700 0.320 0.000 1.144 139 T CA -0.789 61.167 62.100 -0.240 0.000 1.010 139 T CB 1.279 69.900 68.868 -0.412 0.000 1.325 139 T HN 0.459 nan 8.240 nan 0.000 0.515 140 K N 0.884 121.525 120.400 0.403 0.000 2.126 140 K HA 0.356 4.676 4.320 0.000 0.000 0.257 140 K C 1.146 177.835 176.600 0.148 0.000 1.007 140 K CA -0.452 56.018 56.287 0.306 0.000 0.928 140 K CB 0.508 33.176 32.500 0.281 0.000 1.013 140 K HN 0.363 nan 8.250 nan 0.000 0.473 141 L N 2.390 123.676 121.223 0.106 0.000 2.051 141 L HA -0.287 4.053 4.340 0.000 0.000 0.214 141 L C 2.410 179.308 176.870 0.048 0.000 1.076 141 L CA 1.820 56.694 54.840 0.058 0.000 0.758 141 L CB -0.682 41.403 42.059 0.044 0.000 0.890 141 L HN 0.737 nan 8.230 nan 0.000 0.433 142 Q N -0.406 119.435 119.800 0.069 0.000 2.030 142 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 142 Q C 1.317 177.362 176.000 0.074 0.000 0.986 142 Q CA 1.492 57.335 55.803 0.067 0.000 0.843 142 Q CB -0.303 28.491 28.738 0.092 0.000 0.904 142 Q HN 0.571 nan 8.270 nan 0.000 0.420 143 N N 1.442 120.223 118.700 0.136 0.000 2.485 143 N HA -0.060 4.680 4.740 0.000 0.000 0.199 143 N C 1.165 176.701 175.510 0.043 0.000 1.236 143 N CA 0.488 53.657 53.050 0.198 0.000 0.852 143 N CB 0.004 38.669 38.487 0.297 0.000 1.018 143 N HN 0.387 nan 8.380 nan 0.000 0.457 144 K N 0.949 121.341 120.400 -0.013 0.000 2.044 144 K HA -0.140 4.180 4.320 0.000 0.000 0.210 144 K C 1.169 177.725 176.600 -0.072 0.000 1.049 144 K CA 1.155 57.406 56.287 -0.059 0.000 0.927 144 K CB -0.009 32.464 32.500 -0.045 0.000 0.713 144 K HN -0.083 nan 8.250 nan 0.000 0.443 145 E N 0.693 120.831 120.200 -0.103 0.000 2.072 145 E HA -0.162 4.188 4.350 0.000 0.000 0.191 145 E C 2.213 178.763 176.600 -0.084 0.000 0.985 145 E CA 1.120 57.439 56.400 -0.135 0.000 0.801 145 E CB -0.427 29.154 29.700 -0.199 0.000 0.750 145 E HN 0.528 nan 8.360 nan 0.000 0.452 146 H N 0.629 119.768 119.070 0.116 0.000 2.319 146 H HA -0.105 4.451 4.556 0.000 0.000 0.299 146 H C 2.469 177.929 175.328 0.221 0.000 1.092 146 H CA 1.832 58.065 56.048 0.307 0.000 1.302 146 H CB -0.708 29.221 29.762 0.278 0.000 1.373 146 H HN 0.181 nan 8.280 nan 0.000 0.497 147 V N 0.007 119.990 119.914 0.114 0.000 2.295 147 V HA -0.200 3.920 4.120 0.000 0.000 0.246 147 V C 2.476 178.540 176.094 -0.050 0.000 1.049 147 V CA 1.531 63.796 62.300 -0.059 0.000 1.024 147 V CB -0.862 30.771 31.823 -0.316 0.000 0.648 147 V HN 0.125 nan 8.190 nan 0.000 0.447 148 I N 0.804 121.337 120.570 -0.063 0.000 2.113 148 I HA -0.269 3.901 4.170 0.000 0.000 0.242 148 I C 2.726 178.788 176.117 -0.092 0.000 1.064 148 I CA 2.644 63.902 61.300 -0.070 0.000 1.320 148 I CB -1.568 36.391 38.000 -0.067 0.000 1.028 148 I HN 0.494 nan 8.210 nan 0.000 0.406 149 E N 1.041 121.159 120.200 -0.137 0.000 2.058 149 E HA -0.190 4.160 4.350 0.000 0.000 0.194 149 E C 2.228 178.586 176.600 -0.404 0.000 0.997 149 E CA 1.877 58.084 56.400 -0.322 0.000 0.801 149 E CB -0.285 29.097 29.700 -0.529 0.000 0.746 149 E HN 0.425 nan 8.360 nan 0.000 0.450 150 A N 0.543 123.180 122.820 -0.305 0.000 1.883 150 A HA -0.197 4.123 4.320 0.000 0.000 0.217 150 A C 2.342 179.907 177.584 -0.032 0.000 1.186 150 A CA 1.769 53.763 52.037 -0.071 0.000 0.624 150 A CB -0.886 18.224 19.000 0.185 0.000 0.822 150 A HN 0.347 nan 8.150 nan 0.000 0.444 151 L N -1.254 119.944 121.223 -0.041 0.000 2.046 151 L HA -0.217 4.123 4.340 0.000 0.000 0.208 151 L C 2.861 179.715 176.870 -0.026 0.000 1.077 151 L CA 1.586 56.401 54.840 -0.042 0.000 0.747 151 L CB -0.689 41.334 42.059 -0.060 0.000 0.896 151 L HN 0.393 nan 8.230 nan 0.000 0.432 152 R N 0.267 120.757 120.500 -0.017 0.000 2.094 152 R HA -0.195 4.145 4.340 0.000 0.000 0.239 152 R C 2.456 178.888 176.300 0.220 0.000 1.137 152 R CA 1.693 57.837 56.100 0.072 0.000 0.943 152 R CB -0.422 29.915 30.300 0.061 0.000 0.850 152 R HN 0.392 nan 8.270 nan 0.000 0.433 153 R N 0.280 120.848 120.500 0.114 0.000 2.096 153 R HA -0.092 4.248 4.340 0.000 0.000 0.235 153 R C 2.402 178.817 176.300 0.191 0.000 1.127 153 R CA 1.312 57.506 56.100 0.156 0.000 0.968 153 R CB -0.442 29.867 30.300 0.015 0.000 0.861 153 R HN 0.247 nan 8.270 nan 0.000 0.440 154 A N 2.627 125.506 122.820 0.098 0.000 1.877 154 A HA -0.258 4.062 4.320 0.000 0.000 0.216 154 A C 2.091 179.705 177.584 0.050 0.000 1.186 154 A CA 1.945 54.020 52.037 0.064 0.000 0.620 154 A CB -0.489 18.514 19.000 0.004 0.000 0.822 154 A HN 0.434 nan 8.150 nan 0.000 0.443 155 K N -1.505 118.876 120.400 -0.031 0.000 2.218 155 K HA -0.143 4.177 4.320 0.000 0.000 0.205 155 K C 1.534 178.063 176.600 -0.118 0.000 1.046 155 K CA 1.897 58.102 56.287 -0.136 0.000 0.933 155 K CB -0.619 31.735 32.500 -0.244 0.000 0.728 155 K HN 0.341 nan 8.250 nan 0.000 0.454 156 F N 1.682 121.659 119.950 0.046 0.000 2.234 156 F HA -0.010 4.517 4.527 0.000 0.000 0.299 156 F C 1.341 177.185 175.800 0.073 0.000 1.087 156 F CA 1.102 59.133 58.000 0.052 0.000 1.340 156 F CB 0.091 39.105 39.000 0.023 0.000 1.031 156 F HN -0.077 nan 8.300 nan 0.000 0.500 157 K N -0.538 119.993 120.400 0.218 0.000 2.675 157 K HA 0.137 4.457 4.320 0.000 0.000 0.213 157 K C -0.814 175.897 176.600 0.185 0.000 1.074 157 K CA -0.194 56.192 56.287 0.164 0.000 1.172 157 K CB 0.045 32.626 32.500 0.135 0.000 0.927 157 K HN 0.039 nan 8.250 nan 0.000 0.471 158 F N 0.505 120.447 119.950 -0.014 0.000 2.547 158 F HA 0.347 4.874 4.527 0.000 0.000 0.316 158 F C -2.084 173.681 175.800 -0.059 0.000 1.121 158 F CA -2.558 55.419 58.000 -0.038 0.000 0.911 158 F CB 1.645 40.617 39.000 -0.048 0.000 1.179 158 F HN -0.115 nan 8.300 nan 0.000 0.443 159 P HA 0.004 nan 4.420 nan 0.000 0.214 159 P C 0.632 177.751 177.300 -0.300 0.000 1.163 159 P CA 1.208 64.059 63.100 -0.415 0.000 0.889 159 P CB -0.303 31.132 31.700 -0.442 0.000 0.790 160 G N 0.132 108.654 108.800 -0.464 0.000 2.606 160 G HA2 0.214 4.174 3.960 0.000 0.000 0.252 160 G HA3 0.214 4.174 3.960 0.000 0.000 0.252 160 G C -0.048 175.026 174.900 0.290 0.000 1.206 160 G CA -0.536 44.612 45.100 0.081 0.000 0.861 160 G HN 0.086 nan 8.290 nan 0.000 0.561 161 R N -0.141 120.426 120.500 0.112 0.000 2.774 161 R HA 0.279 4.619 4.340 0.000 0.000 0.269 161 R C 0.162 176.473 176.300 0.018 0.000 1.068 161 R CA 0.253 56.371 56.100 0.031 0.000 1.180 161 R CB 0.409 30.695 30.300 -0.022 0.000 1.077 161 R HN 0.578 nan 8.270 nan 0.000 0.513 162 Q N 0.597 120.344 119.800 -0.088 0.000 2.484 162 Q HA 0.370 4.710 4.340 0.000 0.000 0.285 162 Q C -1.048 174.893 176.000 -0.098 0.000 1.097 162 Q CA -1.213 54.503 55.803 -0.144 0.000 0.802 162 Q CB 2.357 30.925 28.738 -0.282 0.000 1.444 162 Q HN 0.229 nan 8.270 nan 0.000 0.429 163 K N 1.356 121.697 120.400 -0.097 0.000 2.159 163 K HA 0.463 4.783 4.320 0.000 0.000 0.266 163 K C -0.529 176.110 176.600 0.066 0.000 0.975 163 K CA -0.690 55.589 56.287 -0.014 0.000 0.865 163 K CB 1.264 33.650 32.500 -0.191 0.000 1.087 163 K HN 0.495 nan 8.250 nan 0.000 0.446 164 I N 4.313 124.975 120.570 0.153 0.000 2.287 164 I HA 0.142 4.312 4.170 0.000 0.000 0.290 164 I C -0.263 175.982 176.117 0.212 0.000 1.069 164 I CA -0.451 60.919 61.300 0.116 0.000 1.237 164 I CB -0.573 37.437 38.000 0.017 0.000 1.418 164 I HN 0.371 nan 8.210 nan 0.000 0.481 165 H N 5.766 124.828 119.070 -0.012 0.000 2.495 165 H HA 0.446 5.002 4.556 0.000 0.000 0.348 165 H C 0.189 175.541 175.328 0.041 0.000 1.113 165 H CA -0.794 55.255 56.048 -0.000 0.000 1.195 165 H CB 2.078 31.830 29.762 -0.017 0.000 1.521 165 H HN 0.388 nan 8.280 nan 0.000 0.509 166 I N 0.805 121.388 120.570 0.022 0.000 2.291 166 I HA 0.303 4.473 4.170 0.000 0.000 0.292 166 I C 0.401 176.562 176.117 0.073 0.000 1.064 166 I CA 0.113 61.440 61.300 0.045 0.000 1.269 166 I CB 0.594 38.581 38.000 -0.022 0.000 1.418 166 I HN 0.375 nan 8.210 nan 0.000 0.485 167 S N 4.957 120.745 115.700 0.146 0.000 2.335 167 S HA 0.029 4.499 4.470 0.000 0.000 0.217 167 S C 0.980 175.621 174.600 0.067 0.000 1.032 167 S CA 1.096 59.342 58.200 0.076 0.000 0.985 167 S CB 0.083 63.304 63.200 0.036 0.000 0.896 167 S HN 0.758 nan 8.310 nan 0.000 0.445 168 K N 0.000 120.456 120.400 0.094 0.000 2.780 168 K HA 0.000 4.320 4.320 0.000 0.000 0.191 168 K CA 0.000 56.330 56.287 0.071 0.000 0.838 168 K CB 0.000 32.545 32.500 0.074 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543