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 2zjp_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKKVAGIVKL QLPAGKATPA PPVGPALGQY GANIMEFTKA FNAQTADKGD DATA SEQUENCE AIIPVEITIY ADRSFTFITK TPPMSYLIRK AAGIGKGSST PNKAKVGKLN DATA SEQUENCE WDQVLEIAKT KMPDLNAGSV EAAANTVAGT ARSMGVTVEG GPNA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 2.708 123.120 120.400 0.020 0.000 2.106 2 K HA 0.430 4.750 4.320 0.000 0.000 0.246 2 K C 0.221 176.849 176.600 0.045 0.000 0.987 2 K CA -0.511 55.792 56.287 0.027 0.000 0.904 2 K CB 0.648 33.159 32.500 0.018 0.000 1.071 2 K HN 0.098 nan 8.250 nan 0.000 0.453 3 K N 0.993 121.417 120.400 0.041 0.000 2.034 3 K HA 0.108 4.428 4.320 0.000 0.000 0.225 3 K C -0.679 175.954 176.600 0.055 0.000 1.190 3 K CA -0.145 56.170 56.287 0.046 0.000 1.152 3 K CB -0.983 31.538 32.500 0.035 0.000 1.300 3 K HN 0.306 nan 8.250 nan 0.000 0.268 4 V N 1.085 121.043 119.914 0.074 0.000 2.686 4 V HA 0.662 4.782 4.120 0.000 0.000 0.306 4 V C -0.304 175.837 176.094 0.078 0.000 1.065 4 V CA -0.788 61.562 62.300 0.085 0.000 0.894 4 V CB 1.703 33.604 31.823 0.130 0.000 1.004 4 V HN 0.829 nan 8.190 nan 0.000 0.424 5 A N 2.675 125.521 122.820 0.043 0.000 2.437 5 A HA 1.091 5.411 4.320 0.000 0.000 0.288 5 A C 0.499 178.057 177.584 -0.043 0.000 1.201 5 A CA 0.051 52.094 52.037 0.010 0.000 0.795 5 A CB 1.860 20.887 19.000 0.044 0.000 1.359 5 A HN 1.911 nan 8.150 nan 0.000 0.435 6 G N -1.382 107.371 108.800 -0.078 0.000 2.011 6 G HA2 0.255 4.215 3.960 0.000 0.000 0.054 6 G HA3 0.255 4.215 3.960 0.000 0.000 0.054 6 G C -0.730 174.084 174.900 -0.145 0.000 0.853 6 G CA 0.061 45.100 45.100 -0.103 0.000 1.135 6 G HN 1.131 nan 8.290 nan 0.000 0.372 7 I N -0.489 119.958 120.570 -0.205 0.000 3.343 7 I HA 0.828 4.998 4.170 0.000 0.000 0.315 7 I C -0.819 175.125 176.117 -0.287 0.000 1.153 7 I CA -1.410 59.769 61.300 -0.202 0.000 0.952 7 I CB 2.368 40.285 38.000 -0.138 0.000 1.287 7 I HN 0.483 nan 8.210 nan 0.000 0.472 8 V N 1.767 121.549 119.914 -0.220 0.000 3.036 8 V HA 0.401 4.521 4.120 0.000 0.000 0.280 8 V C -1.669 174.344 176.094 -0.136 0.000 1.497 8 V CA -0.804 61.366 62.300 -0.217 0.000 0.982 8 V CB 2.516 34.186 31.823 -0.255 0.000 1.171 8 V HN 0.904 nan 8.190 nan 0.000 0.444 9 K N 5.179 125.515 120.400 -0.108 0.000 2.557 9 K HA 0.900 5.220 4.320 0.000 0.000 0.257 9 K C -1.473 175.089 176.600 -0.063 0.000 0.933 9 K CA -0.831 55.413 56.287 -0.071 0.000 0.820 9 K CB 2.463 34.933 32.500 -0.049 0.000 1.330 9 K HN 0.732 nan 8.250 nan 0.000 0.432 10 L N -1.467 119.720 121.223 -0.059 0.000 2.598 10 L HA 0.580 4.920 4.340 0.000 0.000 0.246 10 L C -1.529 175.323 176.870 -0.031 0.000 1.124 10 L CA -1.038 53.770 54.840 -0.053 0.000 1.019 10 L CB 1.969 43.975 42.059 -0.088 0.000 1.583 10 L HN 0.826 nan 8.230 nan 0.000 0.386 11 Q N 1.191 120.976 119.800 -0.025 0.000 3.660 11 Q HA 0.509 4.849 4.340 0.000 0.000 0.194 11 Q C -2.075 173.937 176.000 0.019 0.000 0.872 11 Q CA -0.278 55.530 55.803 0.008 0.000 0.756 11 Q CB 1.058 29.807 28.738 0.018 0.000 1.443 11 Q HN 0.651 nan 8.270 nan 0.000 0.460 12 L N 2.403 123.640 121.223 0.023 0.000 2.416 12 L HA 0.647 4.987 4.340 0.000 0.000 0.262 12 L C -1.998 174.974 176.870 0.171 0.000 1.093 12 L CA -2.229 52.652 54.840 0.067 0.000 0.801 12 L CB 0.500 42.572 42.059 0.022 0.000 1.191 12 L HN 0.398 nan 8.230 nan 0.000 0.459 13 P HA 0.014 nan 4.420 nan 0.000 0.271 13 P C -0.341 177.029 177.300 0.117 0.000 1.238 13 P CA 0.102 63.256 63.100 0.090 0.000 0.794 13 P CB 0.654 32.374 31.700 0.032 0.000 0.959 14 A N 1.262 124.060 122.820 -0.037 0.000 1.974 14 A HA 0.251 4.571 4.320 0.000 0.000 0.219 14 A C 1.661 179.098 177.584 -0.246 0.000 1.479 14 A CA 1.152 53.078 52.037 -0.184 0.000 0.615 14 A CB -1.374 17.529 19.000 -0.162 0.000 1.130 14 A HN 0.563 nan 8.150 nan 0.000 0.497 15 G N 0.737 109.428 108.800 -0.181 0.000 3.455 15 G HA2 0.440 4.400 3.960 0.000 0.000 0.250 15 G HA3 0.440 4.400 3.960 0.000 0.000 0.250 15 G C -0.121 174.713 174.900 -0.111 0.000 1.071 15 G CA -0.196 44.808 45.100 -0.159 0.000 1.812 15 G HN 0.396 nan 8.290 nan 0.000 0.643 16 K N 0.207 120.553 120.400 -0.090 0.000 2.513 16 K HA 0.569 4.889 4.320 0.000 0.000 0.251 16 K C 0.061 176.652 176.600 -0.015 0.000 0.939 16 K CA -0.792 55.468 56.287 -0.044 0.000 0.793 16 K CB 2.507 34.991 32.500 -0.026 0.000 1.241 16 K HN 0.186 nan 8.250 nan 0.000 0.431 17 A N 1.139 123.950 122.820 -0.015 0.000 2.455 17 A HA 0.157 4.477 4.320 0.000 0.000 0.244 17 A C 0.303 177.909 177.584 0.035 0.000 1.099 17 A CA 0.202 52.240 52.037 0.002 0.000 0.786 17 A CB -0.099 18.900 19.000 -0.003 0.000 1.051 17 A HN 0.708 nan 8.150 nan 0.000 0.508 18 T N 0.008 114.593 114.554 0.052 0.000 3.149 18 T HA 0.544 4.894 4.350 0.000 0.000 0.373 18 T C -1.924 172.805 174.700 0.047 0.000 1.364 18 T CA -1.259 60.886 62.100 0.074 0.000 1.110 18 T CB 0.725 69.681 68.868 0.147 0.000 1.127 18 T HN 0.565 nan 8.240 nan 0.000 0.576 19 P HA 0.334 nan 4.420 nan 0.000 0.338 19 P C 1.180 178.484 177.300 0.006 0.000 1.428 19 P CA -0.046 63.063 63.100 0.014 0.000 0.867 19 P CB 0.282 31.987 31.700 0.008 0.000 2.125 20 A N -0.648 122.171 122.820 -0.002 0.000 1.943 20 A HA 0.103 4.423 4.320 0.000 0.000 0.213 20 A C -0.185 177.390 177.584 -0.015 0.000 1.181 20 A CA 0.861 52.891 52.037 -0.012 0.000 0.653 20 A CB -2.139 16.854 19.000 -0.012 0.000 0.833 20 A HN 0.379 nan 8.150 nan 0.000 0.451 21 P HA -0.097 nan 4.420 nan 0.000 0.214 21 P C -1.341 175.952 177.300 -0.012 0.000 1.162 21 P CA 1.538 64.632 63.100 -0.010 0.000 0.879 21 P CB -1.188 30.509 31.700 -0.005 0.000 0.786 22 P HA -0.091 nan 4.420 nan 0.000 0.210 22 P C 1.789 179.069 177.300 -0.033 0.000 1.191 22 P CA 1.186 64.282 63.100 -0.007 0.000 0.917 22 P CB -0.275 31.438 31.700 0.021 0.000 0.778 23 V N -2.501 117.391 119.914 -0.037 0.000 3.945 23 V HA 0.400 4.520 4.120 0.000 0.000 0.196 23 V C 1.844 177.897 176.094 -0.069 0.000 1.110 23 V CA 0.795 63.049 62.300 -0.077 0.000 1.411 23 V CB -1.071 30.682 31.823 -0.117 0.000 1.707 23 V HN 0.380 nan 8.190 nan 0.000 0.477 24 G N 1.891 110.653 108.800 -0.062 0.000 2.793 24 G HA2 -0.312 3.648 3.960 0.000 0.000 0.334 24 G HA3 -0.312 3.648 3.960 0.000 0.000 0.334 24 G C -0.595 174.256 174.900 -0.081 0.000 1.186 24 G CA 0.879 45.945 45.100 -0.057 0.000 0.960 24 G HN 0.535 nan 8.290 nan 0.000 0.562 25 P HA 0.240 nan 4.420 nan 0.000 0.230 25 P C 1.956 179.164 177.300 -0.153 0.000 1.168 25 P CA 2.180 65.212 63.100 -0.113 0.000 0.793 25 P CB -0.150 31.498 31.700 -0.088 0.000 0.851 26 A N 1.325 124.077 122.820 -0.113 0.000 1.836 26 A HA -0.154 4.166 4.320 0.000 0.000 0.215 26 A C 1.783 179.306 177.584 -0.101 0.000 1.214 26 A CA 1.914 53.895 52.037 -0.092 0.000 0.636 26 A CB -1.504 17.460 19.000 -0.060 0.000 0.847 26 A HN 0.169 nan 8.150 nan 0.000 0.451 27 L N -0.416 120.761 121.223 -0.077 0.000 2.700 27 L HA 0.294 4.634 4.340 0.000 0.000 0.234 27 L C 2.080 178.909 176.870 -0.069 0.000 1.156 27 L CA 0.856 55.709 54.840 0.022 0.000 0.946 27 L CB -0.068 41.932 42.059 -0.099 0.000 1.216 27 L HN 0.439 nan 8.230 nan 0.000 0.493 28 G N -1.383 107.324 108.800 -0.155 0.000 2.545 28 G HA2 -0.095 3.865 3.960 0.000 0.000 0.212 28 G HA3 -0.095 3.865 3.960 0.000 0.000 0.212 28 G C 1.211 176.021 174.900 -0.150 0.000 1.144 28 G CA -0.114 44.907 45.100 -0.131 0.000 0.813 28 G HN 0.388 nan 8.290 nan 0.000 0.531 29 Q N -0.246 119.377 119.800 -0.295 0.000 2.431 29 Q HA 0.075 4.415 4.340 0.000 0.000 0.210 29 Q C 0.242 176.037 176.000 -0.341 0.000 0.958 29 Q CA 0.179 55.791 55.803 -0.319 0.000 0.957 29 Q CB 0.035 28.547 28.738 -0.376 0.000 1.007 29 Q HN 0.627 nan 8.270 nan 0.000 0.511 30 Y N -0.512 119.763 120.300 -0.041 0.000 2.584 30 Y HA 0.294 4.844 4.550 0.000 0.000 0.254 30 Y C 0.950 176.848 175.900 -0.004 0.000 1.177 30 Y CA -0.375 57.706 58.100 -0.032 0.000 1.216 30 Y CB 0.832 39.258 38.460 -0.057 0.000 1.172 30 Y HN 0.087 nan 8.280 nan 0.000 0.529 31 G N 0.962 109.828 108.800 0.111 0.000 2.689 31 G HA2 0.222 4.182 3.960 0.000 0.000 0.273 31 G HA3 0.222 4.182 3.960 0.000 0.000 0.273 31 G C -0.268 174.729 174.900 0.161 0.000 1.062 31 G CA 0.009 45.177 45.100 0.112 0.000 1.279 31 G HN 0.751 nan 8.290 nan 0.000 0.547 32 A N 1.496 124.396 122.820 0.134 0.000 2.586 32 A HA 0.838 5.158 4.320 0.000 0.000 0.290 32 A C -0.723 176.936 177.584 0.124 0.000 1.086 32 A CA -0.825 51.331 52.037 0.199 0.000 0.665 32 A CB 1.091 20.076 19.000 -0.024 0.000 1.279 32 A HN 0.650 nan 8.150 nan 0.000 0.423 33 N N 0.470 119.297 118.700 0.212 0.000 2.342 33 N HA 0.477 5.217 4.740 0.000 0.000 0.293 33 N C 0.663 176.187 175.510 0.023 0.000 1.026 33 N CA -0.467 52.673 53.050 0.150 0.000 0.857 33 N CB 1.774 40.424 38.487 0.271 0.000 1.256 33 N HN 0.567 nan 8.380 nan 0.000 0.484 34 I N 0.981 121.564 120.570 0.022 0.000 2.480 34 I HA -0.139 4.031 4.170 0.000 0.000 0.251 34 I C 2.091 178.289 176.117 0.134 0.000 1.124 34 I CA 0.694 62.019 61.300 0.042 0.000 1.444 34 I CB -0.030 37.984 38.000 0.023 0.000 1.098 34 I HN 0.410 nan 8.210 nan 0.000 0.428 35 M N 0.884 120.554 119.600 0.115 0.000 2.115 35 M HA -0.250 4.230 4.480 0.000 0.000 0.258 35 M C 2.068 178.457 176.300 0.149 0.000 1.071 35 M CA 1.991 57.359 55.300 0.113 0.000 1.100 35 M CB -1.531 31.127 32.600 0.097 0.000 1.292 35 M HN 0.258 nan 8.290 nan 0.000 0.415 36 E N -0.931 119.397 120.200 0.214 0.000 2.401 36 E HA -0.172 4.178 4.350 0.000 0.000 0.199 36 E C 1.639 178.433 176.600 0.323 0.000 1.023 36 E CA 0.796 57.358 56.400 0.269 0.000 0.859 36 E CB -0.312 29.604 29.700 0.359 0.000 0.780 36 E HN 0.431 nan 8.360 nan 0.000 0.523 37 F N 0.566 120.576 119.950 0.100 0.000 2.505 37 F HA 0.050 4.577 4.527 0.000 0.000 0.289 37 F C 2.035 177.844 175.800 0.015 0.000 1.101 37 F CA 0.798 58.802 58.000 0.007 0.000 1.446 37 F CB 0.062 38.954 39.000 -0.179 0.000 1.123 37 F HN -0.201 nan 8.300 nan 0.000 0.564 38 T N 0.957 115.533 114.554 0.036 0.000 2.946 38 T HA -0.149 4.201 4.350 0.000 0.000 0.271 38 T C 1.620 176.262 174.700 -0.097 0.000 1.104 38 T CA 1.555 63.633 62.100 -0.037 0.000 1.114 38 T CB -0.145 68.742 68.868 0.031 0.000 0.867 38 T HN 0.298 nan 8.240 nan 0.000 0.513 39 K N 0.810 121.167 120.400 -0.072 0.000 2.167 39 K HA 0.416 4.736 4.320 0.000 0.000 0.214 39 K C 2.778 179.313 176.600 -0.108 0.000 1.024 39 K CA 0.576 56.826 56.287 -0.062 0.000 0.951 39 K CB -0.430 32.077 32.500 0.011 0.000 0.907 39 K HN 0.100 nan 8.250 nan 0.000 0.459 40 A N 1.758 124.554 122.820 -0.039 0.000 1.915 40 A HA -0.260 4.060 4.320 0.000 0.000 0.220 40 A C 2.090 179.535 177.584 -0.232 0.000 1.198 40 A CA 1.951 53.990 52.037 0.003 0.000 0.647 40 A CB -0.913 18.248 19.000 0.268 0.000 0.825 40 A HN 0.394 nan 8.150 nan 0.000 0.456 41 F N 1.526 121.008 119.950 -0.780 0.000 2.031 41 F HA -0.142 4.385 4.527 0.000 0.000 0.295 41 F C 1.793 177.279 175.800 -0.523 0.000 1.133 41 F CA 2.011 59.424 58.000 -0.978 0.000 1.188 41 F CB -0.530 37.442 39.000 -1.714 0.000 0.974 41 F HN 0.241 nan 8.300 nan 0.000 0.473 42 N N 0.721 119.053 118.700 -0.613 0.000 2.635 42 N HA -0.060 4.680 4.740 0.000 0.000 0.191 42 N C 1.600 176.904 175.510 -0.343 0.000 1.155 42 N CA 0.822 53.559 53.050 -0.520 0.000 0.927 42 N CB -0.287 38.027 38.487 -0.289 0.000 0.976 42 N HN 0.460 nan 8.380 nan 0.000 0.448 43 A N 0.683 123.330 122.820 -0.287 0.000 1.911 43 A HA -0.023 4.297 4.320 0.000 0.000 0.212 43 A C 2.041 179.535 177.584 -0.149 0.000 1.189 43 A CA 0.586 52.529 52.037 -0.157 0.000 0.639 43 A CB -0.061 18.895 19.000 -0.074 0.000 0.839 43 A HN 0.213 nan 8.150 nan 0.000 0.449 44 Q N -0.263 119.426 119.800 -0.185 0.000 2.398 44 Q HA -0.045 4.295 4.340 0.000 0.000 0.204 44 Q C 1.785 177.667 176.000 -0.197 0.000 0.932 44 Q CA 1.330 57.058 55.803 -0.126 0.000 0.916 44 Q CB -0.145 28.573 28.738 -0.033 0.000 1.024 44 Q HN 0.807 nan 8.270 nan 0.000 0.504 45 T N -2.338 112.002 114.554 -0.357 0.000 3.118 45 T HA 0.181 4.531 4.350 0.000 0.000 0.260 45 T C 1.819 176.382 174.700 -0.229 0.000 1.139 45 T CA 0.542 62.426 62.100 -0.359 0.000 1.085 45 T CB 0.102 68.606 68.868 -0.607 0.000 0.934 45 T HN 0.201 nan 8.240 nan 0.000 0.518 46 A N 2.491 125.201 122.820 -0.185 0.000 1.930 46 A HA -0.080 4.240 4.320 0.000 0.000 0.217 46 A C 2.174 179.707 177.584 -0.085 0.000 1.175 46 A CA 1.392 53.355 52.037 -0.124 0.000 0.627 46 A CB -0.617 18.322 19.000 -0.101 0.000 0.815 46 A HN 0.461 nan 8.150 nan 0.000 0.443 47 D N -0.135 120.220 120.400 -0.075 0.000 2.218 47 D HA -0.061 4.579 4.640 0.000 0.000 0.204 47 D C 0.345 176.620 176.300 -0.043 0.000 0.976 47 D CA 1.097 55.069 54.000 -0.047 0.000 0.853 47 D CB -0.008 40.771 40.800 -0.034 0.000 0.939 47 D HN 0.471 nan 8.370 nan 0.000 0.481 48 K N 0.574 120.936 120.400 -0.064 0.000 2.954 48 K HA 0.372 4.692 4.320 0.000 0.000 0.171 48 K C 0.172 176.723 176.600 -0.082 0.000 1.079 48 K CA -0.356 55.898 56.287 -0.053 0.000 0.908 48 K CB 1.775 34.249 32.500 -0.044 0.000 1.142 48 K HN -0.108 nan 8.250 nan 0.000 0.613 49 G N 0.302 109.056 108.800 -0.077 0.000 2.562 49 G HA2 0.206 4.166 3.960 0.000 0.000 0.275 49 G HA3 0.206 4.166 3.960 0.000 0.000 0.275 49 G C -0.105 174.739 174.900 -0.093 0.000 1.196 49 G CA -0.121 44.921 45.100 -0.098 0.000 0.908 49 G HN 0.566 nan 8.290 nan 0.000 0.524 50 D N -1.874 118.443 120.400 -0.139 0.000 2.914 50 D HA -0.096 4.544 4.640 0.000 0.000 0.226 50 D C 0.436 176.467 176.300 -0.447 0.000 1.112 50 D CA 1.369 55.226 54.000 -0.238 0.000 0.778 50 D CB -1.464 39.276 40.800 -0.100 0.000 1.095 50 D HN 0.944 nan 8.370 nan 0.000 0.436 51 A N -0.537 122.107 122.820 -0.293 0.000 3.201 51 A HA 0.835 5.155 4.320 0.000 0.000 0.303 51 A C -1.107 176.394 177.584 -0.138 0.000 1.173 51 A CA -0.645 51.239 52.037 -0.256 0.000 0.621 51 A CB 1.268 20.183 19.000 -0.141 0.000 1.468 51 A HN 0.066 nan 8.150 nan 0.000 0.632 52 I N 1.291 121.821 120.570 -0.067 0.000 2.649 52 I HA 0.269 4.439 4.170 0.000 0.000 0.275 52 I C -1.186 174.957 176.117 0.043 0.000 1.153 52 I CA 0.091 61.391 61.300 0.001 0.000 1.069 52 I CB 0.973 38.975 38.000 0.004 0.000 1.227 52 I HN 0.401 nan 8.210 nan 0.000 0.505 53 I N 7.590 128.201 120.570 0.069 0.000 2.406 53 I HA 0.143 4.313 4.170 0.000 0.000 0.293 53 I C -1.755 174.463 176.117 0.169 0.000 1.101 53 I CA -1.507 59.852 61.300 0.098 0.000 1.334 53 I CB 0.206 38.246 38.000 0.067 0.000 1.421 53 I HN 0.164 nan 8.210 nan 0.000 0.513 54 P HA 0.055 nan 4.420 nan 0.000 0.265 54 P C -0.704 176.674 177.300 0.130 0.000 1.193 54 P CA 0.160 63.320 63.100 0.100 0.000 0.765 54 P CB 1.182 32.921 31.700 0.064 0.000 0.823 55 V N 3.277 123.254 119.914 0.104 0.000 2.752 55 V HA 0.196 4.316 4.120 0.000 0.000 0.302 55 V C 0.018 176.144 176.094 0.053 0.000 1.133 55 V CA -0.651 61.725 62.300 0.126 0.000 0.919 55 V CB 2.050 34.001 31.823 0.213 0.000 1.026 55 V HN 0.474 nan 8.190 nan 0.000 0.429 56 E N 4.553 124.793 120.200 0.067 0.000 2.266 56 E HA 0.637 4.987 4.350 0.000 0.000 0.277 56 E C -0.997 175.618 176.600 0.026 0.000 1.018 56 E CA -0.496 55.914 56.400 0.017 0.000 0.840 56 E CB 2.228 31.935 29.700 0.011 0.000 1.082 56 E HN 0.507 nan 8.360 nan 0.000 0.395 57 I N 1.547 122.088 120.570 -0.048 0.000 2.493 57 I HA 0.261 4.431 4.170 0.000 0.000 0.298 57 I C -0.268 175.779 176.117 -0.116 0.000 0.998 57 I CA -0.670 60.592 61.300 -0.063 0.000 1.137 57 I CB 2.126 40.022 38.000 -0.174 0.000 1.310 57 I HN 0.375 nan 8.210 nan 0.000 0.445 58 T N 6.320 120.792 114.554 -0.137 0.000 2.786 58 T HA 0.589 4.939 4.350 0.000 0.000 0.283 58 T C -0.145 174.313 174.700 -0.404 0.000 0.992 58 T CA -0.342 61.601 62.100 -0.262 0.000 0.954 58 T CB 0.961 69.656 68.868 -0.289 0.000 0.934 58 T HN 0.252 nan 8.240 nan 0.000 0.440 59 I N 2.566 122.921 120.570 -0.358 0.000 2.577 59 I HA 0.412 4.582 4.170 0.000 0.000 0.305 59 I C -0.016 175.884 176.117 -0.361 0.000 0.986 59 I CA -0.705 60.417 61.300 -0.297 0.000 1.189 59 I CB 1.303 39.215 38.000 -0.146 0.000 1.355 59 I HN 0.637 nan 8.210 nan 0.000 0.476 60 Y N 2.799 123.114 120.300 0.024 0.000 2.886 60 Y HA 0.675 5.225 4.550 0.000 0.000 0.244 60 Y C 0.698 176.605 175.900 0.013 0.000 1.017 60 Y CA 0.145 58.249 58.100 0.007 0.000 1.389 60 Y CB -0.038 38.420 38.460 -0.003 0.000 1.477 60 Y HN 0.672 nan 8.280 nan 0.000 0.466 61 A N -1.020 121.920 122.820 0.199 0.000 2.415 61 A HA 0.442 4.762 4.320 0.000 0.000 0.294 61 A C -0.732 176.913 177.584 0.103 0.000 1.019 61 A CA -0.065 52.044 52.037 0.120 0.000 0.603 61 A CB -0.199 18.857 19.000 0.092 0.000 1.382 61 A HN 0.205 nan 8.150 nan 0.000 0.483 62 D N -1.023 119.423 120.400 0.076 0.000 4.049 62 D HA -0.232 4.408 4.640 0.000 0.000 0.154 62 D C 0.338 176.687 176.300 0.082 0.000 0.764 62 D CA 2.250 56.288 54.000 0.063 0.000 1.058 62 D CB -0.390 40.436 40.800 0.043 0.000 0.472 62 D HN 0.607 nan 8.370 nan 0.000 0.449 63 R N 0.294 120.835 120.500 0.069 0.000 2.776 63 R HA 0.451 4.791 4.340 0.000 0.000 0.391 63 R C -0.862 175.437 176.300 -0.002 0.000 1.116 63 R CA -0.087 56.066 56.100 0.089 0.000 1.056 63 R CB 1.237 31.581 30.300 0.073 0.000 1.369 63 R HN 0.009 nan 8.270 nan 0.000 0.590 64 S N 1.064 116.782 115.700 0.030 0.000 2.525 64 S HA 0.805 5.275 4.470 0.000 0.000 0.290 64 S C -0.762 173.868 174.600 0.049 0.000 1.152 64 S CA -0.536 57.633 58.200 -0.052 0.000 1.072 64 S CB 0.951 64.234 63.200 0.139 0.000 1.027 64 S HN 0.320 nan 8.310 nan 0.000 0.500 65 F N -1.279 118.707 119.950 0.059 0.000 2.744 65 F HA 0.734 5.261 4.527 0.000 0.000 0.311 65 F C -0.359 175.434 175.800 -0.011 0.000 1.144 65 F CA -1.074 56.898 58.000 -0.046 0.000 0.938 65 F CB 0.494 39.476 39.000 -0.029 0.000 1.292 65 F HN 0.576 nan 8.300 nan 0.000 0.444 66 T N -0.931 113.769 114.554 0.244 0.000 2.645 66 T HA 0.949 5.299 4.350 0.000 0.000 0.273 66 T C -1.175 173.654 174.700 0.215 0.000 0.960 66 T CA -0.651 61.503 62.100 0.091 0.000 1.051 66 T CB 2.335 71.171 68.868 -0.053 0.000 1.366 66 T HN 1.719 nan 8.240 nan 0.000 0.536 67 F N -1.696 118.348 119.950 0.156 0.000 2.714 67 F HA 0.679 5.206 4.527 0.000 0.000 0.313 67 F C -2.412 173.476 175.800 0.146 0.000 1.104 67 F CA -1.723 56.367 58.000 0.150 0.000 1.005 67 F CB 0.452 39.618 39.000 0.278 0.000 1.268 67 F HN 0.620 nan 8.300 nan 0.000 0.449 68 I N 2.917 123.711 120.570 0.373 0.000 2.448 68 I HA 0.303 4.473 4.170 0.000 0.000 0.281 68 I C -0.259 176.033 176.117 0.291 0.000 1.027 68 I CA -0.626 60.836 61.300 0.270 0.000 1.111 68 I CB 2.083 40.164 38.000 0.134 0.000 1.236 68 I HN 0.736 nan 8.210 nan 0.000 0.452 69 T N 5.726 120.477 114.554 0.329 0.000 2.932 69 T HA 0.201 4.551 4.350 0.000 0.000 0.312 69 T C 0.394 175.192 174.700 0.163 0.000 1.071 69 T CA 0.017 62.272 62.100 0.258 0.000 1.128 69 T CB 1.222 70.213 68.868 0.204 0.000 0.984 69 T HN 0.524 nan 8.240 nan 0.000 0.549 70 K N 0.430 120.911 120.400 0.135 0.000 1.841 70 K HA 0.528 4.848 4.320 0.000 0.000 0.259 70 K C 0.050 176.691 176.600 0.069 0.000 0.999 70 K CA -0.798 55.544 56.287 0.092 0.000 1.053 70 K CB 0.490 33.041 32.500 0.086 0.000 2.249 70 K HN 0.688 nan 8.250 nan 0.000 0.894 71 T N 1.199 115.787 114.554 0.057 0.000 2.794 71 T HA 0.404 4.754 4.350 0.000 0.000 0.280 71 T C -2.508 172.218 174.700 0.042 0.000 0.987 71 T CA -2.034 60.092 62.100 0.044 0.000 0.993 71 T CB 1.398 70.290 68.868 0.039 0.000 0.939 71 T HN 0.174 nan 8.240 nan 0.000 0.449 72 P HA 0.295 nan 4.420 nan 0.000 0.272 72 P C -2.630 174.692 177.300 0.036 0.000 1.240 72 P CA -1.312 61.803 63.100 0.026 0.000 0.791 72 P CB -0.718 30.985 31.700 0.006 0.000 0.978 73 P HA 0.176 nan 4.420 nan 0.000 0.267 73 P C 0.487 177.831 177.300 0.074 0.000 1.200 73 P CA 0.513 63.644 63.100 0.051 0.000 0.772 73 P CB 0.143 31.870 31.700 0.046 0.000 0.855 74 M N 0.450 120.092 119.600 0.070 0.000 2.346 74 M HA 0.076 4.556 4.480 0.000 0.000 0.280 74 M C 0.967 177.311 176.300 0.074 0.000 1.075 74 M CA 0.316 55.660 55.300 0.073 0.000 0.989 74 M CB 0.125 32.756 32.600 0.051 0.000 1.447 74 M HN 0.207 nan 8.290 nan 0.000 0.511 75 S N -0.332 115.420 115.700 0.087 0.000 2.496 75 S HA -0.039 4.431 4.470 0.000 0.000 0.224 75 S C 1.485 176.147 174.600 0.104 0.000 0.996 75 S CA 0.429 58.675 58.200 0.076 0.000 0.927 75 S CB -0.098 63.144 63.200 0.069 0.000 0.774 75 S HN 0.523 nan 8.310 nan 0.000 0.524 76 Y N 2.491 122.794 120.300 0.004 0.000 2.184 76 Y HA 0.092 4.642 4.550 0.000 0.000 0.290 76 Y C 1.719 177.619 175.900 -0.001 0.000 1.129 76 Y CA 1.035 59.136 58.100 0.001 0.000 1.144 76 Y CB -0.410 38.051 38.460 0.001 0.000 0.995 76 Y HN 0.113 nan 8.280 nan 0.000 0.513 77 L N -0.322 120.907 121.223 0.009 0.000 2.083 77 L HA -0.238 4.102 4.340 0.000 0.000 0.209 77 L C 2.282 179.088 176.870 -0.107 0.000 1.083 77 L CA 1.455 56.248 54.840 -0.079 0.000 0.752 77 L CB -0.514 41.554 42.059 0.015 0.000 0.899 77 L HN 0.291 nan 8.230 nan 0.000 0.433 78 I N -0.778 119.756 120.570 -0.060 0.000 2.333 78 I HA -0.202 3.968 4.170 0.000 0.000 0.246 78 I C 2.680 178.750 176.117 -0.079 0.000 1.106 78 I CA 0.825 62.093 61.300 -0.054 0.000 1.411 78 I CB -0.275 37.713 38.000 -0.020 0.000 1.082 78 I HN 0.152 nan 8.210 nan 0.000 0.420 79 R N 1.076 121.523 120.500 -0.089 0.000 2.096 79 R HA -0.236 4.104 4.340 0.000 0.000 0.240 79 R C 2.331 178.548 176.300 -0.138 0.000 1.139 79 R CA 1.666 57.710 56.100 -0.093 0.000 0.952 79 R CB -0.393 29.859 30.300 -0.079 0.000 0.854 79 R HN 0.262 nan 8.270 nan 0.000 0.436 80 K N 0.388 120.647 120.400 -0.236 0.000 2.097 80 K HA -0.101 4.219 4.320 0.000 0.000 0.206 80 K C 1.905 178.421 176.600 -0.139 0.000 1.049 80 K CA 1.361 57.510 56.287 -0.230 0.000 0.933 80 K CB -0.041 32.254 32.500 -0.341 0.000 0.717 80 K HN 0.214 nan 8.250 nan 0.000 0.442 81 A N 0.015 122.763 122.820 -0.119 0.000 2.168 81 A HA 0.067 4.387 4.320 0.000 0.000 0.215 81 A C 1.786 179.331 177.584 -0.066 0.000 1.152 81 A CA 1.375 53.362 52.037 -0.082 0.000 0.716 81 A CB -0.149 18.809 19.000 -0.070 0.000 0.794 81 A HN 0.390 nan 8.150 nan 0.000 0.465 82 A N -2.112 120.668 122.820 -0.065 0.000 2.469 82 A HA 0.473 4.793 4.320 0.000 0.000 0.245 82 A C 1.500 179.056 177.584 -0.045 0.000 1.221 82 A CA 0.906 52.914 52.037 -0.048 0.000 0.946 82 A CB -0.484 18.493 19.000 -0.039 0.000 1.049 82 A HN 1.739 nan 8.150 nan 0.000 0.529 83 G N 0.074 108.840 108.800 -0.056 0.000 2.273 83 G HA2 -0.224 3.736 3.960 0.000 0.000 0.280 83 G HA3 -0.224 3.736 3.960 0.000 0.000 0.280 83 G C -0.130 174.747 174.900 -0.037 0.000 1.047 83 G CA 0.733 45.804 45.100 -0.048 0.000 0.869 83 G HN 0.595 nan 8.290 nan 0.000 0.502 84 I N -0.923 119.623 120.570 -0.040 0.000 2.533 84 I HA 0.583 4.753 4.170 0.000 0.000 0.290 84 I C 1.007 177.111 176.117 -0.021 0.000 1.056 84 I CA -0.523 60.762 61.300 -0.025 0.000 1.057 84 I CB 2.236 40.225 38.000 -0.019 0.000 1.240 84 I HN 0.050 nan 8.210 nan 0.000 0.423 85 G N 3.756 112.553 108.800 -0.005 0.000 3.690 85 G HA2 0.305 4.265 3.960 0.000 0.000 0.283 85 G HA3 0.305 4.265 3.960 0.000 0.000 0.283 85 G C -0.065 174.851 174.900 0.026 0.000 1.057 85 G CA 0.077 45.185 45.100 0.014 0.000 0.821 85 G HN 0.416 nan 8.290 nan 0.000 0.526 86 K N -0.272 120.139 120.400 0.017 0.000 2.532 86 K HA 0.624 4.944 4.320 0.000 0.000 0.265 86 K C 0.639 177.249 176.600 0.016 0.000 0.948 86 K CA -0.223 56.076 56.287 0.019 0.000 0.842 86 K CB 1.213 33.722 32.500 0.015 0.000 1.392 86 K HN 0.052 nan 8.250 nan 0.000 0.436 87 G N 0.291 109.102 108.800 0.018 0.000 2.486 87 G HA2 0.377 4.337 3.960 0.000 0.000 0.272 87 G HA3 0.377 4.337 3.960 0.000 0.000 0.272 87 G C -0.915 173.992 174.900 0.010 0.000 1.426 87 G CA -0.111 44.998 45.100 0.015 0.000 1.058 87 G HN 0.780 nan 8.290 nan 0.000 0.531 88 S N -2.135 113.570 115.700 0.010 0.000 2.571 88 S HA 0.446 4.916 4.470 0.000 0.000 0.284 88 S C 0.773 175.378 174.600 0.008 0.000 1.128 88 S CA 0.253 58.457 58.200 0.007 0.000 0.970 88 S CB 1.841 65.044 63.200 0.006 0.000 1.039 88 S HN 1.093 nan 8.310 nan 0.000 0.485 89 S N 1.366 117.070 115.700 0.007 0.000 2.402 89 S HA -0.035 4.435 4.470 0.000 0.000 0.229 89 S C 1.022 175.626 174.600 0.006 0.000 1.021 89 S CA 1.004 59.208 58.200 0.006 0.000 0.974 89 S CB -0.934 62.270 63.200 0.005 0.000 0.800 89 S HN 1.254 nan 8.310 nan 0.000 0.484 90 T N -0.317 114.240 114.554 0.006 0.000 2.893 90 T HA 0.516 4.866 4.350 0.000 0.000 0.324 90 T C -2.078 172.626 174.700 0.006 0.000 1.082 90 T CA -1.922 60.182 62.100 0.005 0.000 0.983 90 T CB 1.922 70.793 68.868 0.004 0.000 1.005 90 T HN 0.040 nan 8.240 nan 0.000 0.475 91 P HA 0.045 nan 4.420 nan 0.000 0.236 91 P C 0.643 177.948 177.300 0.007 0.000 1.177 91 P CA 0.473 63.578 63.100 0.008 0.000 0.773 91 P CB 0.340 32.045 31.700 0.009 0.000 0.878 92 N N -0.446 118.257 118.700 0.007 0.000 2.499 92 N HA 0.041 4.781 4.740 0.000 0.000 0.182 92 N C 1.621 177.134 175.510 0.005 0.000 1.034 92 N CA 0.157 53.211 53.050 0.006 0.000 0.882 92 N CB 0.338 38.828 38.487 0.006 0.000 1.125 92 N HN 0.085 nan 8.380 nan 0.000 0.436 93 K N 1.487 121.890 120.400 0.005 0.000 1.995 93 K HA 0.140 4.460 4.320 0.000 0.000 0.217 93 K C 0.591 177.193 176.600 0.003 0.000 1.030 93 K CA 0.593 56.882 56.287 0.004 0.000 0.971 93 K CB -0.167 32.336 32.500 0.003 0.000 0.775 93 K HN -0.032 nan 8.250 nan 0.000 0.446 94 A N 3.260 126.082 122.820 0.003 0.000 2.527 94 A HA 0.110 4.430 4.320 0.000 0.000 0.313 94 A C -0.130 177.455 177.584 0.002 0.000 1.410 94 A CA -0.446 51.592 52.037 0.002 0.000 1.060 94 A CB -0.535 18.466 19.000 0.002 0.000 1.137 94 A HN 0.355 nan 8.150 nan 0.000 0.542 95 K N 1.544 121.945 120.400 0.002 0.000 2.117 95 K HA 0.530 4.850 4.320 0.000 0.000 0.240 95 K C 0.253 176.852 176.600 -0.000 0.000 1.031 95 K CA -0.729 55.559 56.287 0.002 0.000 0.909 95 K CB 0.553 33.055 32.500 0.003 0.000 1.097 95 K HN 0.106 nan 8.250 nan 0.000 0.492 96 V N -0.168 119.746 119.914 -0.001 0.000 2.325 96 V HA 0.118 4.238 4.120 0.000 0.000 0.229 96 V C 1.286 177.375 176.094 -0.008 0.000 1.062 96 V CA 1.583 63.880 62.300 -0.004 0.000 1.039 96 V CB -0.607 31.214 31.823 -0.004 0.000 0.667 96 V HN 1.069 nan 8.190 nan 0.000 0.474 97 G N -0.911 107.883 108.800 -0.010 0.000 3.111 97 G HA2 0.539 4.499 3.960 0.000 0.000 0.158 97 G HA3 0.539 4.499 3.960 0.000 0.000 0.158 97 G C -1.083 173.809 174.900 -0.013 0.000 1.161 97 G CA -0.092 44.999 45.100 -0.014 0.000 1.025 97 G HN 0.338 nan 8.290 nan 0.000 0.619 98 K N -0.293 120.095 120.400 -0.021 0.000 2.570 98 K HA 0.475 4.795 4.320 0.000 0.000 0.256 98 K C -1.387 175.191 176.600 -0.037 0.000 0.939 98 K CA -0.702 55.572 56.287 -0.023 0.000 0.833 98 K CB 1.769 34.255 32.500 -0.023 0.000 1.318 98 K HN 0.574 nan 8.250 nan 0.000 0.433 99 L N 0.337 121.538 121.223 -0.037 0.000 2.343 99 L HA 0.726 5.066 4.340 0.000 0.000 0.264 99 L C -0.622 176.192 176.870 -0.094 0.000 1.050 99 L CA -0.636 54.169 54.840 -0.058 0.000 0.956 99 L CB 0.303 42.341 42.059 -0.036 0.000 1.576 99 L HN 0.630 nan 8.230 nan 0.000 0.521 100 N N -1.454 117.167 118.700 -0.132 0.000 2.265 100 N HA 0.201 4.941 4.740 0.000 0.000 0.300 100 N C -0.002 175.414 175.510 -0.157 0.000 1.148 100 N CA -0.438 52.450 53.050 -0.269 0.000 0.772 100 N CB 1.803 40.046 38.487 -0.407 0.000 1.434 100 N HN 0.887 nan 8.380 nan 0.000 0.481 101 W N 2.123 123.423 121.300 0.000 0.000 2.611 101 W HA 0.160 4.820 4.660 0.000 0.000 0.251 101 W C 0.739 177.259 176.519 0.002 0.000 1.265 101 W CA 0.320 57.666 57.345 0.001 0.000 1.295 101 W CB -0.437 29.024 29.460 0.002 0.000 1.129 101 W HN 0.414 nan 8.180 nan 0.000 0.630 102 D N 0.917 121.308 120.400 -0.016 0.000 2.218 102 D HA -0.177 4.463 4.640 0.000 0.000 0.204 102 D C 1.539 177.878 176.300 0.064 0.000 0.976 102 D CA 1.507 55.557 54.000 0.083 0.000 0.853 102 D CB -0.232 40.532 40.800 -0.060 0.000 0.939 102 D HN 0.316 nan 8.370 nan 0.000 0.481 103 Q N -0.118 119.696 119.800 0.024 0.000 2.436 103 Q HA -0.016 4.324 4.340 0.000 0.000 0.209 103 Q C 1.972 178.003 176.000 0.053 0.000 0.965 103 Q CA 0.208 56.025 55.803 0.024 0.000 0.910 103 Q CB 0.176 28.914 28.738 -0.000 0.000 0.980 103 Q HN 0.162 nan 8.270 nan 0.000 0.491 104 V N -0.415 119.553 119.914 0.090 0.000 3.506 104 V HA -0.033 4.087 4.120 0.000 0.000 0.263 104 V C 1.692 177.834 176.094 0.080 0.000 1.203 104 V CA 0.540 62.893 62.300 0.088 0.000 1.133 104 V CB -0.318 31.573 31.823 0.114 0.000 0.802 104 V HN 0.310 nan 8.190 nan 0.000 0.459 105 L N 1.104 122.381 121.223 0.091 0.000 2.017 105 L HA -0.166 4.174 4.340 0.000 0.000 0.208 105 L C 2.579 179.480 176.870 0.052 0.000 1.073 105 L CA 2.138 57.022 54.840 0.074 0.000 0.745 105 L CB -0.649 41.460 42.059 0.084 0.000 0.894 105 L HN 0.525 nan 8.230 nan 0.000 0.432 106 E N 0.227 120.455 120.200 0.047 0.000 2.511 106 E HA -0.081 4.269 4.350 0.000 0.000 0.196 106 E C 1.937 178.558 176.600 0.035 0.000 1.066 106 E CA 0.497 56.919 56.400 0.036 0.000 0.871 106 E CB -0.044 29.674 29.700 0.031 0.000 0.863 106 E HN 0.558 nan 8.360 nan 0.000 0.520 107 I N 1.309 121.902 120.570 0.040 0.000 2.296 107 I HA -0.037 4.133 4.170 0.000 0.000 0.242 107 I C 2.095 178.233 176.117 0.034 0.000 1.087 107 I CA 0.823 62.145 61.300 0.038 0.000 1.393 107 I CB -0.035 37.990 38.000 0.041 0.000 1.093 107 I HN 0.141 nan 8.210 nan 0.000 0.421 108 A N 0.108 122.949 122.820 0.034 0.000 2.476 108 A HA 0.059 4.379 4.320 0.000 0.000 0.263 108 A C 1.539 179.139 177.584 0.027 0.000 1.342 108 A CA 0.440 52.495 52.037 0.029 0.000 0.926 108 A CB -0.270 18.746 19.000 0.027 0.000 1.019 108 A HN 0.196 nan 8.150 nan 0.000 0.515 109 K N -1.896 118.521 120.400 0.028 0.000 2.477 109 K HA 0.189 4.509 4.320 0.000 0.000 0.208 109 K C 0.847 177.462 176.600 0.025 0.000 1.117 109 K CA 1.258 57.560 56.287 0.025 0.000 1.039 109 K CB 0.424 32.940 32.500 0.026 0.000 0.937 109 K HN 0.161 nan 8.250 nan 0.000 0.570 110 T N -0.712 113.858 114.554 0.027 0.000 3.010 110 T HA 0.209 4.559 4.350 0.000 0.000 0.252 110 T C 0.590 175.307 174.700 0.029 0.000 0.963 110 T CA -0.070 62.046 62.100 0.027 0.000 0.952 110 T CB 0.460 69.344 68.868 0.027 0.000 1.182 110 T HN -0.008 nan 8.240 nan 0.000 0.495 111 K N 2.356 122.773 120.400 0.029 0.000 2.500 111 K HA 0.277 4.597 4.320 0.000 0.000 0.206 111 K C 1.798 178.414 176.600 0.027 0.000 1.034 111 K CA -0.087 56.218 56.287 0.030 0.000 1.179 111 K CB -0.040 32.478 32.500 0.031 0.000 0.884 111 K HN 0.490 nan 8.250 nan 0.000 0.493 112 M N -1.134 118.481 119.600 0.025 0.000 2.349 112 M HA 0.063 4.543 4.480 0.000 0.000 0.266 112 M C -1.168 175.145 176.300 0.022 0.000 1.076 112 M CA 0.860 56.174 55.300 0.022 0.000 1.126 112 M CB -1.313 31.299 32.600 0.021 0.000 1.392 112 M HN -0.191 nan 8.290 nan 0.000 0.440 113 P HA -0.035 nan 4.420 nan 0.000 0.226 113 P C 0.456 177.772 177.300 0.026 0.000 1.153 113 P CA 1.126 64.242 63.100 0.026 0.000 0.777 113 P CB 0.030 31.749 31.700 0.031 0.000 0.794 114 D N -1.362 119.054 120.400 0.026 0.000 2.463 114 D HA 0.085 4.725 4.640 0.000 0.000 0.237 114 D C 0.799 177.112 176.300 0.021 0.000 1.013 114 D CA 0.169 54.184 54.000 0.025 0.000 0.910 114 D CB -0.019 40.798 40.800 0.029 0.000 1.080 114 D HN 0.154 nan 8.370 nan 0.000 0.498 115 L N 3.914 125.150 121.223 0.021 0.000 2.565 115 L HA 0.032 4.372 4.340 0.000 0.000 0.275 115 L C 1.159 178.038 176.870 0.016 0.000 1.137 115 L CA -0.194 54.657 54.840 0.018 0.000 0.915 115 L CB 0.020 42.091 42.059 0.019 0.000 1.232 115 L HN 0.019 nan 8.230 nan 0.000 0.473 116 N N 2.642 121.351 118.700 0.014 0.000 2.276 116 N HA 0.055 4.795 4.740 0.000 0.000 0.212 116 N C 0.404 175.920 175.510 0.010 0.000 1.127 116 N CA -0.204 52.853 53.050 0.012 0.000 0.834 116 N CB 0.178 38.672 38.487 0.011 0.000 1.014 116 N HN 0.515 nan 8.380 nan 0.000 0.491 117 A N 0.111 122.937 122.820 0.010 0.000 2.433 117 A HA 0.500 4.820 4.320 0.000 0.000 0.250 117 A C 1.396 178.984 177.584 0.006 0.000 1.113 117 A CA 0.226 52.268 52.037 0.008 0.000 0.794 117 A CB -0.600 18.405 19.000 0.009 0.000 1.067 117 A HN 0.321 nan 8.150 nan 0.000 0.510 118 G N -0.781 108.021 108.800 0.004 0.000 2.707 118 G HA2 0.288 4.248 3.960 0.000 0.000 0.192 118 G HA3 0.288 4.248 3.960 0.000 0.000 0.192 118 G C 0.309 175.210 174.900 0.002 0.000 1.471 118 G CA 1.160 46.261 45.100 0.002 0.000 0.865 118 G HN 0.969 nan 8.290 nan 0.000 0.529 119 S N -1.267 114.432 115.700 -0.000 0.000 2.776 119 S HA 0.467 4.937 4.470 0.000 0.000 0.284 119 S C 0.501 175.099 174.600 -0.004 0.000 1.160 119 S CA -0.061 58.138 58.200 -0.001 0.000 1.051 119 S CB 1.783 64.981 63.200 -0.002 0.000 1.037 119 S HN 0.836 nan 8.310 nan 0.000 0.485 120 V N 2.932 122.845 119.914 -0.001 0.000 0.643 120 V HA -0.433 3.687 4.120 0.000 0.000 0.092 120 V C 2.097 178.187 176.094 -0.007 0.000 1.388 120 V CA 2.492 64.790 62.300 -0.003 0.000 3.247 120 V CB -1.706 30.112 31.823 -0.010 0.000 0.496 120 V HN 0.751 nan 8.190 nan 0.000 0.497 121 E N 0.785 120.976 120.200 -0.015 0.000 2.147 121 E HA -0.133 4.217 4.350 0.000 0.000 0.199 121 E C 2.074 178.668 176.600 -0.010 0.000 1.005 121 E CA 2.019 58.408 56.400 -0.019 0.000 0.810 121 E CB -0.561 29.125 29.700 -0.024 0.000 0.736 121 E HN 0.874 nan 8.360 nan 0.000 0.460 122 A N 0.926 123.743 122.820 -0.005 0.000 1.835 122 A HA -0.069 4.251 4.320 0.000 0.000 0.215 122 A C 2.374 179.960 177.584 0.004 0.000 1.199 122 A CA 2.112 54.148 52.037 -0.001 0.000 0.615 122 A CB -1.099 17.901 19.000 0.001 0.000 0.838 122 A HN 0.306 nan 8.150 nan 0.000 0.444 123 A N -0.652 122.172 122.820 0.007 0.000 2.067 123 A HA 0.275 4.595 4.320 0.000 0.000 0.219 123 A C 2.328 179.921 177.584 0.015 0.000 1.158 123 A CA 1.724 53.769 52.037 0.012 0.000 0.661 123 A CB -0.769 18.239 19.000 0.014 0.000 0.801 123 A HN 1.039 nan 8.150 nan 0.000 0.452 124 A N 0.200 123.027 122.820 0.011 0.000 1.968 124 A HA -0.103 4.217 4.320 0.000 0.000 0.217 124 A C 1.711 179.304 177.584 0.016 0.000 1.169 124 A CA 1.390 53.436 52.037 0.014 0.000 0.638 124 A CB -0.320 18.680 19.000 0.000 0.000 0.812 124 A HN 0.543 nan 8.150 nan 0.000 0.446 125 N N -1.092 117.614 118.700 0.009 0.000 2.280 125 N HA -0.000 4.740 4.740 0.000 0.000 0.192 125 N C 1.067 176.585 175.510 0.014 0.000 1.109 125 N CA 0.873 53.929 53.050 0.010 0.000 0.855 125 N CB 0.193 38.682 38.487 0.002 0.000 0.974 125 N HN 0.373 nan 8.380 nan 0.000 0.482 126 T N 0.593 115.156 114.554 0.015 0.000 2.809 126 T HA 0.012 4.362 4.350 0.000 0.000 0.260 126 T C 2.171 176.883 174.700 0.020 0.000 1.039 126 T CA 0.587 62.697 62.100 0.016 0.000 1.141 126 T CB 0.034 68.911 68.868 0.015 0.000 0.869 126 T HN -0.100 nan 8.240 nan 0.000 0.437 127 V N 1.952 121.880 119.914 0.024 0.000 2.490 127 V HA -0.159 3.961 4.120 0.000 0.000 0.250 127 V C 2.813 178.925 176.094 0.030 0.000 1.061 127 V CA 1.588 63.906 62.300 0.029 0.000 1.064 127 V CB -1.099 30.744 31.823 0.034 0.000 0.670 127 V HN 0.511 nan 8.190 nan 0.000 0.461 128 A N 0.520 123.359 122.820 0.031 0.000 1.933 128 A HA -0.093 4.227 4.320 0.000 0.000 0.218 128 A C 2.421 180.021 177.584 0.027 0.000 1.175 128 A CA 1.784 53.841 52.037 0.033 0.000 0.628 128 A CB -1.079 17.942 19.000 0.034 0.000 0.814 128 A HN 0.531 nan 8.150 nan 0.000 0.444 129 G N -1.213 107.601 108.800 0.022 0.000 2.432 129 G HA2 -0.144 3.817 3.960 0.000 0.000 0.219 129 G HA3 -0.144 3.817 3.960 0.000 0.000 0.219 129 G C 1.487 176.399 174.900 0.019 0.000 1.135 129 G CA 1.616 46.727 45.100 0.019 0.000 0.767 129 G HN 0.446 nan 8.290 nan 0.000 0.550 130 T N 0.990 115.556 114.554 0.021 0.000 2.942 130 T HA 0.223 4.573 4.350 0.000 0.000 0.265 130 T C 2.719 177.433 174.700 0.022 0.000 1.062 130 T CA 1.067 63.180 62.100 0.022 0.000 1.139 130 T CB -0.056 68.827 68.868 0.024 0.000 0.883 130 T HN 0.352 nan 8.240 nan 0.000 0.468 131 A N 1.557 124.392 122.820 0.024 0.000 1.935 131 A HA 0.095 4.415 4.320 0.000 0.000 0.214 131 A C 2.240 179.837 177.584 0.021 0.000 1.178 131 A CA 0.945 52.996 52.037 0.024 0.000 0.640 131 A CB -0.411 18.607 19.000 0.029 0.000 0.825 131 A HN 0.350 nan 8.150 nan 0.000 0.447 132 R N -0.366 120.147 120.500 0.022 0.000 2.148 132 R HA -0.036 4.304 4.340 0.000 0.000 0.227 132 R C 1.461 177.771 176.300 0.016 0.000 1.103 132 R CA 1.659 57.770 56.100 0.019 0.000 0.983 132 R CB -0.108 30.203 30.300 0.019 0.000 0.874 132 R HN 0.425 nan 8.270 nan 0.000 0.451 133 S N -0.148 115.561 115.700 0.016 0.000 2.517 133 S HA 0.064 4.534 4.470 0.000 0.000 0.214 133 S C 1.335 175.944 174.600 0.014 0.000 0.991 133 S CA -0.082 58.126 58.200 0.014 0.000 0.906 133 S CB 0.240 63.448 63.200 0.013 0.000 0.789 133 S HN 0.319 nan 8.310 nan 0.000 0.513 134 M N 1.171 120.780 119.600 0.015 0.000 2.073 134 M HA 0.077 4.557 4.480 0.000 0.000 0.259 134 M C 1.187 177.495 176.300 0.012 0.000 1.079 134 M CA 2.008 57.317 55.300 0.015 0.000 1.131 134 M CB 0.035 32.645 32.600 0.017 0.000 1.316 134 M HN 0.381 nan 8.290 nan 0.000 0.415 135 G N 0.356 109.163 108.800 0.012 0.000 4.112 135 G HA2 0.201 4.161 3.960 0.000 0.000 0.223 135 G HA3 0.201 4.161 3.960 0.000 0.000 0.223 135 G C -0.807 174.097 174.900 0.007 0.000 0.883 135 G CA -0.074 45.032 45.100 0.009 0.000 1.195 135 G HN 0.672 nan 8.290 nan 0.000 0.730 136 V N -0.492 119.428 119.914 0.010 0.000 2.540 136 V HA 0.917 5.037 4.120 0.000 0.000 0.302 136 V C 0.278 176.380 176.094 0.014 0.000 1.035 136 V CA -0.132 62.173 62.300 0.009 0.000 0.873 136 V CB 1.023 32.852 31.823 0.009 0.000 0.992 136 V HN 0.706 nan 8.190 nan 0.000 0.428 137 T N 1.626 116.187 114.554 0.013 0.000 2.899 137 T HA 0.690 5.040 4.350 0.000 0.000 0.284 137 T C -0.008 174.711 174.700 0.031 0.000 1.004 137 T CA -0.618 61.494 62.100 0.020 0.000 1.043 137 T CB 1.573 70.451 68.868 0.016 0.000 1.013 137 T HN 0.805 nan 8.240 nan 0.000 0.518 138 V N 2.047 121.988 119.914 0.045 0.000 2.465 138 V HA 0.377 4.497 4.120 0.000 0.000 0.279 138 V C 0.497 176.643 176.094 0.087 0.000 1.045 138 V CA -0.686 61.658 62.300 0.074 0.000 0.938 138 V CB 1.005 32.875 31.823 0.079 0.000 0.986 138 V HN 1.014 nan 8.190 nan 0.000 0.467 139 E N 3.329 123.601 120.200 0.119 0.000 2.231 139 E HA 0.559 4.909 4.350 0.000 0.000 0.277 139 E C 0.611 177.400 176.600 0.314 0.000 0.999 139 E CA 0.440 56.915 56.400 0.125 0.000 0.827 139 E CB 1.494 31.190 29.700 -0.006 0.000 1.101 139 E HN 1.006 nan 8.360 nan 0.000 0.393 140 G N 2.277 111.247 108.800 0.284 0.000 2.601 140 G HA2 0.056 4.016 3.960 0.000 0.000 0.261 140 G HA3 0.056 4.016 3.960 0.000 0.000 0.261 140 G C 0.444 175.466 174.900 0.203 0.000 1.289 140 G CA -0.347 44.981 45.100 0.379 0.000 0.920 140 G HN 1.512 nan 8.290 nan 0.000 0.571 141 G N -2.075 106.765 108.800 0.067 0.000 2.315 141 G HA2 0.502 4.462 3.960 0.000 0.000 0.296 141 G HA3 0.502 4.462 3.960 0.000 0.000 0.296 141 G C -2.607 172.252 174.900 -0.068 0.000 1.289 141 G CA 0.313 45.385 45.100 -0.047 0.000 0.996 141 G HN 1.376 nan 8.290 nan 0.000 0.487 142 P HA 0.300 nan 4.420 nan 0.000 0.267 142 P C 0.482 177.766 177.300 -0.026 0.000 1.201 142 P CA 0.546 63.616 63.100 -0.050 0.000 0.775 142 P CB 0.168 31.844 31.700 -0.039 0.000 0.854 143 N N -0.765 117.920 118.700 -0.025 0.000 5.393 143 N HA -0.209 4.531 4.740 0.000 0.000 0.330 143 N C 0.062 175.571 175.510 -0.003 0.000 0.915 143 N CA 1.129 54.172 53.050 -0.012 0.000 1.070 143 N CB -1.435 37.049 38.487 -0.005 0.000 0.848 143 N HN 0.912 nan 8.380 nan 0.000 0.486 144 A N 0.000 122.823 122.820 0.005 0.000 2.254 144 A HA 0.000 4.320 4.320 0.000 0.000 0.244 144 A CA 0.000 52.046 52.037 0.014 0.000 0.836 144 A CB 0.000 19.015 19.000 0.025 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486