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 1z2b_1_E DATA FIRST_RESID 4 DATA SEQUENCE ADMEVIELNK CTSGQSFEVI LKPPSFDXXX XXXXXXXXXX XPSLEEIQKK DATA SEQUENCE LEAAEERRKY QEAELLKHLA EKREHEREVI QKAIEENNNF IKMAKEKLAQ DATA SEQUENCE KMESNKENRE AHLAAMLERL QEKDKHAEEV RKNKELKE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.589 177.584 0.008 0.000 1.274 4 A CA 0.000 52.043 52.037 0.009 0.000 0.836 4 A CB 0.000 19.006 19.000 0.011 0.000 0.831 5 D N -1.154 119.251 120.400 0.007 0.000 4.874 5 D HA -0.152 4.488 4.640 -0.000 0.000 0.228 5 D C 0.286 176.590 176.300 0.006 0.000 1.423 5 D CA 0.920 54.922 54.000 0.004 0.000 1.130 5 D CB -1.220 39.581 40.800 0.002 0.000 0.564 5 D HN 0.150 nan 8.370 nan 0.000 0.272 6 M N 1.883 121.486 119.600 0.005 0.000 2.171 6 M HA 0.160 4.640 4.480 -0.000 0.000 0.260 6 M C 1.424 177.731 176.300 0.012 0.000 1.087 6 M CA 2.225 57.532 55.300 0.012 0.000 1.154 6 M CB -1.836 30.772 32.600 0.013 0.000 1.331 6 M HN 1.213 nan 8.290 nan 0.000 0.431 7 E N 0.427 120.628 120.200 0.001 0.000 4.395 7 E HA 0.082 4.432 4.350 -0.000 0.000 0.190 7 E C -0.652 175.955 176.600 0.011 0.000 1.926 7 E CA 0.454 56.854 56.400 0.000 0.000 1.001 7 E CB -2.660 27.043 29.700 0.005 0.000 1.026 7 E HN 0.789 nan 8.360 nan 0.000 0.337 8 V N 0.446 120.357 119.914 -0.005 0.000 2.443 8 V HA 0.935 5.055 4.120 -0.000 0.000 0.293 8 V C 0.762 176.855 176.094 -0.001 0.000 1.021 8 V CA -0.190 62.118 62.300 0.013 0.000 0.848 8 V CB 1.673 33.476 31.823 -0.034 0.000 0.998 8 V HN 2.101 nan 8.190 nan 0.000 0.424 9 I N 2.934 123.533 120.570 0.048 0.000 2.342 9 I HA 0.771 4.941 4.170 -0.000 0.000 0.291 9 I C 0.166 176.336 176.117 0.088 0.000 1.010 9 I CA -0.844 60.481 61.300 0.042 0.000 1.308 9 I CB 0.640 38.666 38.000 0.042 0.000 1.400 9 I HN 0.812 nan 8.210 nan 0.000 0.488 10 E N 5.336 125.569 120.200 0.056 0.000 2.167 10 E HA 0.553 4.903 4.350 -0.000 0.000 0.284 10 E C -1.049 175.608 176.600 0.095 0.000 1.016 10 E CA -0.285 56.179 56.400 0.107 0.000 0.817 10 E CB 1.320 31.041 29.700 0.035 0.000 1.080 10 E HN 0.731 nan 8.360 nan 0.000 0.397 11 L N 1.679 122.974 121.223 0.121 0.000 2.307 11 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 11 L C 0.094 177.007 176.870 0.072 0.000 1.023 11 L CA -0.725 54.160 54.840 0.074 0.000 0.810 11 L CB 1.146 43.239 42.059 0.056 0.000 1.231 11 L HN 0.568 nan 8.230 nan 0.000 0.423 12 N N 2.233 120.963 118.700 0.049 0.000 4.188 12 N HA -0.241 4.499 4.740 -0.000 0.000 0.325 12 N C -0.681 174.861 175.510 0.053 0.000 2.031 12 N CA 0.688 53.763 53.050 0.041 0.000 3.095 12 N CB 0.116 38.621 38.487 0.030 0.000 0.283 12 N HN 0.944 nan 8.380 nan 0.000 0.862 13 K N 3.434 123.858 120.400 0.040 0.000 3.098 13 K HA 0.236 4.556 4.320 -0.000 0.000 0.170 13 K C 0.161 176.779 176.600 0.030 0.000 1.106 13 K CA -0.705 55.607 56.287 0.042 0.000 0.864 13 K CB -0.183 32.339 32.500 0.037 0.000 1.047 13 K HN 0.556 nan 8.250 nan 0.000 0.609 14 C N -0.214 119.102 119.300 0.027 0.000 2.987 14 C HA -0.064 4.396 4.460 -0.000 0.000 0.252 14 C C 2.355 177.355 174.990 0.017 0.000 1.445 14 C CA 0.687 59.716 59.018 0.019 0.000 1.776 14 C CB 0.592 28.341 27.740 0.015 0.000 2.014 14 C HN 0.836 nan 8.230 nan 0.000 0.640 15 T N -1.362 113.200 114.554 0.013 0.000 3.039 15 T HA -0.023 4.327 4.350 -0.000 0.000 0.250 15 T C 1.436 176.143 174.700 0.012 0.000 1.052 15 T CA 1.509 63.616 62.100 0.011 0.000 1.125 15 T CB -0.181 68.692 68.868 0.008 0.000 0.908 15 T HN 0.632 nan 8.240 nan 0.000 0.473 16 S N -0.090 115.617 115.700 0.011 0.000 2.593 16 S HA 0.602 5.072 4.470 -0.000 0.000 0.236 16 S C 0.368 174.975 174.600 0.013 0.000 0.991 16 S CA 0.194 58.400 58.200 0.010 0.000 0.963 16 S CB -0.153 63.050 63.200 0.006 0.000 0.865 16 S HN 0.760 nan 8.310 nan 0.000 0.488 17 G N 0.231 109.042 108.800 0.018 0.000 2.466 17 G HA2 0.437 4.397 3.960 -0.000 0.000 0.291 17 G HA3 0.437 4.397 3.960 -0.000 0.000 0.291 17 G C -2.151 172.773 174.900 0.039 0.000 1.460 17 G CA -0.571 44.543 45.100 0.024 0.000 0.791 17 G HN 0.245 nan 8.290 nan 0.000 0.505 18 Q N -0.682 119.152 119.800 0.057 0.000 2.372 18 Q HA 0.712 5.052 4.340 -0.000 0.000 0.273 18 Q C -0.103 175.946 176.000 0.082 0.000 1.078 18 Q CA -0.287 55.576 55.803 0.101 0.000 0.806 18 Q CB 1.960 30.794 28.738 0.160 0.000 1.332 18 Q HN 1.045 nan 8.270 nan 0.000 0.435 19 S N 1.560 117.312 115.700 0.087 0.000 2.759 19 S HA 0.968 5.438 4.470 -0.000 0.000 0.310 19 S C -0.760 173.920 174.600 0.133 0.000 1.123 19 S CA -0.535 57.650 58.200 -0.024 0.000 0.959 19 S CB 0.881 64.059 63.200 -0.037 0.000 1.172 19 S HN 0.540 nan 8.310 nan 0.000 0.539 20 F N -1.919 118.031 119.950 -0.000 0.000 2.767 20 F HA 0.493 5.019 4.527 -0.000 0.000 0.317 20 F C -1.185 174.615 175.800 -0.000 0.000 1.119 20 F CA -0.959 57.041 58.000 -0.000 0.000 0.971 20 F CB 0.460 39.460 39.000 -0.000 0.000 1.251 20 F HN 0.527 nan 8.300 nan 0.000 0.450 21 E N 1.104 121.435 120.200 0.219 0.000 2.301 21 E HA 0.542 4.892 4.350 -0.000 0.000 0.275 21 E C -1.378 175.358 176.600 0.226 0.000 1.030 21 E CA -0.912 55.570 56.400 0.136 0.000 0.852 21 E CB 2.329 32.079 29.700 0.083 0.000 1.060 21 E HN 0.652 nan 8.360 nan 0.000 0.401 22 V N 4.447 124.456 119.914 0.158 0.000 2.439 22 V HA 0.439 4.559 4.120 -0.000 0.000 0.277 22 V C -0.202 175.938 176.094 0.076 0.000 1.008 22 V CA -0.306 62.080 62.300 0.143 0.000 0.846 22 V CB 0.614 32.560 31.823 0.205 0.000 1.031 22 V HN 0.626 nan 8.190 nan 0.000 0.441 23 I N 5.203 125.806 120.570 0.055 0.000 2.638 23 I HA 0.648 4.818 4.170 -0.000 0.000 0.286 23 I C 0.681 176.817 176.117 0.032 0.000 1.088 23 I CA 0.332 61.653 61.300 0.035 0.000 1.397 23 I CB 1.389 39.405 38.000 0.027 0.000 1.414 23 I HN 0.777 nan 8.210 nan 0.000 0.566 24 L N 3.200 124.437 121.223 0.024 0.000 2.653 24 L HA 0.557 4.897 4.340 -0.000 0.000 0.230 24 L C 1.124 178.003 176.870 0.015 0.000 1.055 24 L CA 1.346 56.199 54.840 0.021 0.000 0.880 24 L CB -0.292 41.779 42.059 0.021 0.000 1.195 24 L HN 0.971 nan 8.230 nan 0.000 0.492 25 K N 0.793 121.201 120.400 0.013 0.000 2.729 25 K HA 0.619 4.939 4.320 -0.000 0.000 0.269 25 K C -2.602 174.004 176.600 0.009 0.000 1.065 25 K CA -0.982 55.311 56.287 0.010 0.000 1.000 25 K CB -0.958 31.547 32.500 0.008 0.000 1.283 25 K HN -0.007 nan 8.250 nan 0.000 0.491 26 P HA -0.058 nan 4.420 nan 0.000 0.263 26 P C -1.477 175.826 177.300 0.006 0.000 1.145 26 P CA -0.557 62.548 63.100 0.008 0.000 0.755 26 P CB 0.390 32.094 31.700 0.007 0.000 0.746 27 P HA -0.160 nan 4.420 nan 0.000 0.217 27 P C 0.023 177.325 177.300 0.004 0.000 1.151 27 P CA 1.008 64.111 63.100 0.005 0.000 0.849 27 P CB -0.030 31.673 31.700 0.005 0.000 0.787 28 S N -2.337 113.365 115.700 0.004 0.000 3.910 28 S HA 0.041 4.511 4.470 -0.000 0.000 0.807 28 S C -0.141 174.460 174.600 0.002 0.000 1.063 28 S CA 0.472 58.674 58.200 0.003 0.000 1.185 28 S CB -1.465 61.736 63.200 0.003 0.000 1.659 28 S HN 0.467 nan 8.310 nan 0.000 0.369 29 F N -0.042 119.910 119.950 0.002 0.000 4.567 29 F HA 0.622 5.149 4.527 -0.000 0.000 0.290 29 F C -0.038 175.763 175.800 0.002 0.000 0.763 29 F CA 0.511 58.512 58.000 0.002 0.000 0.757 29 F CB -0.782 38.219 39.000 0.002 0.000 2.000 29 F HN 1.296 nan 8.300 nan 0.000 0.409 46 S N 1.471 117.170 115.700 -0.002 0.000 2.428 46 S HA 0.354 4.824 4.470 -0.000 0.000 0.230 46 S C 1.274 175.873 174.600 -0.002 0.000 1.014 46 S CA 1.021 59.219 58.200 -0.002 0.000 0.957 46 S CB -0.709 62.490 63.200 -0.002 0.000 0.784 46 S HN 1.618 nan 8.310 nan 0.000 0.499 47 L N 1.272 122.494 121.223 -0.002 0.000 3.260 47 L HA -0.073 4.267 4.340 -0.000 0.000 0.527 47 L C 1.181 178.050 176.870 -0.002 0.000 1.002 47 L CA 1.577 56.416 54.840 -0.002 0.000 1.246 47 L CB -2.464 39.594 42.059 -0.002 0.000 1.077 47 L HN 0.824 nan 8.230 nan 0.000 0.594 48 E N 1.643 121.842 120.200 -0.002 0.000 2.058 48 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 48 E C 1.606 178.205 176.600 -0.001 0.000 0.997 48 E CA 2.025 58.424 56.400 -0.001 0.000 0.801 48 E CB -0.069 29.631 29.700 -0.001 0.000 0.746 48 E HN 1.125 nan 8.360 nan 0.000 0.450 49 E N 0.522 120.721 120.200 -0.002 0.000 2.196 49 E HA -0.291 4.059 4.350 -0.000 0.000 0.222 49 E C 1.174 177.772 176.600 -0.002 0.000 1.072 49 E CA 2.681 59.080 56.400 -0.002 0.000 0.902 49 E CB -0.904 28.794 29.700 -0.002 0.000 0.780 49 E HN 0.489 nan 8.360 nan 0.000 0.467 50 I N 1.760 122.329 120.570 -0.002 0.000 2.532 50 I HA 0.143 4.313 4.170 -0.000 0.000 0.302 50 I C 1.080 177.195 176.117 -0.002 0.000 1.176 50 I CA 0.921 62.219 61.300 -0.003 0.000 1.975 50 I CB -1.311 36.687 38.000 -0.003 0.000 1.536 50 I HN 0.426 nan 8.210 nan 0.000 0.919 51 Q N 0.395 120.194 119.800 -0.002 0.000 2.245 51 Q HA 0.140 4.480 4.340 -0.000 0.000 0.250 51 Q C 1.458 177.457 176.000 -0.001 0.000 0.830 51 Q CA 0.432 56.234 55.803 -0.001 0.000 0.950 51 Q CB -0.334 28.403 28.738 -0.001 0.000 1.124 51 Q HN 0.649 nan 8.270 nan 0.000 0.502 52 K N 0.895 121.294 120.400 -0.002 0.000 2.589 52 K HA -0.022 4.298 4.320 -0.000 0.000 0.195 52 K C 1.034 177.632 176.600 -0.003 0.000 1.040 52 K CA 0.640 56.926 56.287 -0.002 0.000 0.950 52 K CB 0.077 32.575 32.500 -0.002 0.000 0.781 52 K HN 0.069 nan 8.250 nan 0.000 0.486 53 K N 0.794 121.192 120.400 -0.004 0.000 2.437 53 K HA 0.058 4.378 4.320 -0.000 0.000 0.205 53 K C 0.755 177.353 176.600 -0.004 0.000 1.026 53 K CA 0.155 56.439 56.287 -0.005 0.000 1.153 53 K CB 0.467 32.964 32.500 -0.005 0.000 0.863 53 K HN 0.093 nan 8.250 nan 0.000 0.502 54 L N -0.603 120.619 121.223 -0.002 0.000 3.154 54 L HA 0.148 4.487 4.340 -0.000 0.000 0.280 54 L C 0.961 177.832 176.870 0.002 0.000 1.134 54 L CA 0.574 55.414 54.840 -0.000 0.000 1.037 54 L CB 0.525 42.584 42.059 0.000 0.000 1.571 54 L HN 0.043 nan 8.230 nan 0.000 0.576 55 E N -0.245 119.956 120.200 0.002 0.000 2.444 55 E HA 0.290 4.640 4.350 -0.000 0.000 0.191 55 E C 1.308 177.909 176.600 0.002 0.000 1.041 55 E CA 0.561 56.964 56.400 0.004 0.000 0.883 55 E CB 0.384 30.086 29.700 0.005 0.000 1.024 55 E HN 0.426 nan 8.360 nan 0.000 0.470 56 A N 1.219 124.038 122.820 -0.002 0.000 2.030 56 A HA 0.365 4.685 4.320 -0.000 0.000 0.215 56 A C 2.265 179.845 177.584 -0.007 0.000 1.164 56 A CA 0.843 52.875 52.037 -0.007 0.000 0.697 56 A CB -0.115 18.879 19.000 -0.010 0.000 0.827 56 A HN 0.354 nan 8.150 nan 0.000 0.457 57 A N -0.191 122.628 122.820 -0.002 0.000 1.823 57 A HA -0.097 4.222 4.320 -0.000 0.000 0.214 57 A C 1.765 179.355 177.584 0.010 0.000 1.225 57 A CA 1.350 53.388 52.037 0.002 0.000 0.604 57 A CB -0.840 18.162 19.000 0.003 0.000 0.878 57 A HN 0.424 nan 8.150 nan 0.000 0.450 58 E N -0.328 119.879 120.200 0.011 0.000 2.368 58 E HA -0.278 4.072 4.350 -0.000 0.000 0.222 58 E C 0.629 177.245 176.600 0.026 0.000 1.099 58 E CA 1.886 58.296 56.400 0.017 0.000 0.885 58 E CB -0.051 29.657 29.700 0.013 0.000 0.754 58 E HN 0.695 nan 8.360 nan 0.000 0.466 59 E N -0.990 119.224 120.200 0.023 0.000 3.105 59 E HA 0.156 4.506 4.350 -0.000 0.000 0.219 59 E C 0.586 177.205 176.600 0.031 0.000 1.064 59 E CA -0.127 56.295 56.400 0.036 0.000 1.342 59 E CB 0.391 30.107 29.700 0.026 0.000 1.295 59 E HN -0.027 nan 8.360 nan 0.000 0.438 60 R N -0.579 119.944 120.500 0.039 0.000 2.636 60 R HA 0.121 4.460 4.340 -0.000 0.000 0.259 60 R C 1.732 178.079 176.300 0.078 0.000 0.970 60 R CA 0.196 56.310 56.100 0.023 0.000 1.107 60 R CB 0.461 30.750 30.300 -0.018 0.000 1.687 60 R HN 0.052 nan 8.270 nan 0.000 0.527 61 R N 0.184 120.725 120.500 0.068 0.000 2.282 61 R HA 0.173 4.513 4.340 -0.000 0.000 0.195 61 R C 1.194 177.536 176.300 0.070 0.000 0.909 61 R CA 0.657 56.795 56.100 0.062 0.000 1.039 61 R CB 0.321 30.642 30.300 0.035 0.000 1.015 61 R HN -0.175 nan 8.270 nan 0.000 0.513 62 K N -0.576 119.872 120.400 0.081 0.000 2.314 62 K HA -0.002 4.318 4.320 -0.000 0.000 0.198 62 K C 1.200 177.857 176.600 0.095 0.000 1.045 62 K CA 0.565 56.894 56.287 0.069 0.000 0.988 62 K CB -0.022 32.511 32.500 0.056 0.000 0.783 62 K HN 0.154 nan 8.250 nan 0.000 0.484 63 Y N 1.229 121.533 120.300 0.006 0.000 2.117 63 Y HA -0.312 4.238 4.550 -0.000 0.000 0.277 63 Y C 2.467 178.372 175.900 0.007 0.000 1.104 63 Y CA 2.038 60.143 58.100 0.008 0.000 1.089 63 Y CB -0.434 38.030 38.460 0.006 0.000 0.999 63 Y HN 0.048 nan 8.280 nan 0.000 0.480 64 Q N 0.678 120.652 119.800 0.290 0.000 2.191 64 Q HA -0.393 3.947 4.340 -0.000 0.000 0.219 64 Q C 2.140 178.157 176.000 0.029 0.000 1.044 64 Q CA 3.068 58.957 55.803 0.142 0.000 0.933 64 Q CB -0.637 28.163 28.738 0.103 0.000 1.049 64 Q HN 0.722 nan 8.270 nan 0.000 0.424 65 E N -1.124 119.088 120.200 0.019 0.000 2.030 65 E HA -0.078 4.271 4.350 -0.000 0.000 0.189 65 E C 1.744 178.324 176.600 -0.034 0.000 0.974 65 E CA 0.902 57.299 56.400 -0.006 0.000 0.807 65 E CB -0.394 29.311 29.700 0.007 0.000 0.771 65 E HN 0.452 nan 8.360 nan 0.000 0.451 66 A N 0.762 123.553 122.820 -0.048 0.000 2.259 66 A HA -0.136 4.184 4.320 -0.000 0.000 0.212 66 A C 1.779 179.292 177.584 -0.117 0.000 1.178 66 A CA 1.410 53.407 52.037 -0.067 0.000 0.734 66 A CB -0.398 18.569 19.000 -0.055 0.000 0.774 66 A HN 0.362 nan 8.150 nan 0.000 0.481 67 E N -0.307 119.789 120.200 -0.173 0.000 2.012 67 E HA 0.120 4.470 4.350 -0.000 0.000 0.192 67 E C 1.697 178.290 176.600 -0.011 0.000 0.977 67 E CA 1.248 57.554 56.400 -0.157 0.000 0.832 67 E CB -0.534 29.005 29.700 -0.269 0.000 0.790 67 E HN 0.482 nan 8.360 nan 0.000 0.466 68 L N 1.615 122.816 121.223 -0.036 0.000 2.962 68 L HA 0.227 4.567 4.340 -0.000 0.000 0.263 68 L C 1.727 178.606 176.870 0.015 0.000 1.152 68 L CA 1.402 56.233 54.840 -0.014 0.000 0.954 68 L CB -1.650 40.371 42.059 -0.062 0.000 1.213 68 L HN 0.400 nan 8.230 nan 0.000 0.422 69 L N -1.982 119.252 121.223 0.019 0.000 2.691 69 L HA 0.289 4.629 4.340 -0.000 0.000 0.185 69 L C 2.026 178.904 176.870 0.014 0.000 1.081 69 L CA 0.307 55.153 54.840 0.010 0.000 0.865 69 L CB 0.071 42.126 42.059 -0.007 0.000 1.370 69 L HN 0.264 nan 8.230 nan 0.000 0.488 70 K N -0.793 119.606 120.400 -0.001 0.000 2.632 70 K HA -0.108 4.212 4.320 -0.000 0.000 0.196 70 K C 0.666 177.252 176.600 -0.023 0.000 1.023 70 K CA 0.493 56.767 56.287 -0.021 0.000 1.098 70 K CB -0.149 32.324 32.500 -0.046 0.000 0.862 70 K HN 0.530 nan 8.250 nan 0.000 0.504 71 H N -0.686 118.354 119.070 -0.050 0.000 3.440 71 H HA 0.087 4.643 4.556 -0.000 0.000 0.259 71 H C 0.850 176.156 175.328 -0.037 0.000 1.120 71 H CA 0.064 56.085 56.048 -0.046 0.000 1.191 71 H CB 0.877 30.608 29.762 -0.052 0.000 1.537 71 H HN 0.163 nan 8.280 nan 0.000 0.547 72 L N 0.453 121.732 121.223 0.093 0.000 2.590 72 L HA 0.354 4.694 4.340 -0.000 0.000 0.227 72 L C 2.010 178.892 176.870 0.020 0.000 1.099 72 L CA 0.809 55.679 54.840 0.050 0.000 0.872 72 L CB -0.050 42.030 42.059 0.034 0.000 1.088 72 L HN 0.125 nan 8.230 nan 0.000 0.479 73 A N -1.221 121.603 122.820 0.006 0.000 2.208 73 A HA -0.056 4.264 4.320 -0.000 0.000 0.209 73 A C 2.024 179.594 177.584 -0.024 0.000 1.161 73 A CA 0.914 52.945 52.037 -0.009 0.000 0.782 73 A CB -0.211 18.779 19.000 -0.016 0.000 0.816 73 A HN 0.461 nan 8.150 nan 0.000 0.477 74 E N 0.287 120.459 120.200 -0.047 0.000 2.005 74 E HA -0.055 4.295 4.350 -0.000 0.000 0.191 74 E C 2.334 178.919 176.600 -0.026 0.000 0.987 74 E CA 1.705 58.058 56.400 -0.078 0.000 0.814 74 E CB -0.256 29.336 29.700 -0.179 0.000 0.772 74 E HN 0.392 nan 8.360 nan 0.000 0.453 75 K N 0.978 121.364 120.400 -0.023 0.000 2.362 75 K HA -0.138 4.181 4.320 -0.000 0.000 0.202 75 K C 1.963 178.597 176.600 0.056 0.000 1.045 75 K CA 1.601 57.881 56.287 -0.012 0.000 0.936 75 K CB -0.578 31.909 32.500 -0.022 0.000 0.747 75 K HN -0.064 nan 8.250 nan 0.000 0.467 76 R N 0.840 121.362 120.500 0.038 0.000 2.075 76 R HA -0.001 4.339 4.340 -0.000 0.000 0.230 76 R C 1.160 177.490 176.300 0.050 0.000 1.140 76 R CA 1.552 57.674 56.100 0.038 0.000 0.928 76 R CB -0.318 29.992 30.300 0.018 0.000 0.834 76 R HN 0.650 nan 8.270 nan 0.000 0.429 77 E N -0.248 119.979 120.200 0.046 0.000 2.338 77 E HA -0.025 4.325 4.350 -0.000 0.000 0.231 77 E C 0.002 176.646 176.600 0.073 0.000 1.231 77 E CA -0.009 56.414 56.400 0.039 0.000 1.490 77 E CB 0.009 29.718 29.700 0.016 0.000 1.360 77 E HN 0.401 nan 8.360 nan 0.000 0.435 78 H N -0.993 118.070 119.070 -0.012 0.000 2.740 78 H HA 0.176 4.732 4.556 -0.000 0.000 0.265 78 H C 1.553 176.877 175.328 -0.007 0.000 0.978 78 H CA 0.345 56.386 56.048 -0.010 0.000 1.198 78 H CB 0.687 30.443 29.762 -0.010 0.000 1.467 78 H HN 0.071 nan 8.280 nan 0.000 0.511 79 E N 0.503 120.742 120.200 0.065 0.000 2.076 79 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 79 E C 2.010 178.588 176.600 -0.036 0.000 0.979 79 E CA 0.256 56.663 56.400 0.011 0.000 0.807 79 E CB 0.121 29.842 29.700 0.035 0.000 0.761 79 E HN 0.171 nan 8.360 nan 0.000 0.454 80 R N 0.964 121.451 120.500 -0.022 0.000 2.316 80 R HA -0.204 4.135 4.340 -0.000 0.000 0.232 80 R C 1.262 177.527 176.300 -0.059 0.000 1.137 80 R CA 1.325 57.407 56.100 -0.030 0.000 1.012 80 R CB 0.073 30.364 30.300 -0.015 0.000 0.859 80 R HN 0.239 nan 8.270 nan 0.000 0.474 81 E N -0.972 119.162 120.200 -0.110 0.000 2.110 81 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 81 E C 2.130 178.629 176.600 -0.169 0.000 0.950 81 E CA 0.706 57.013 56.400 -0.156 0.000 0.840 81 E CB 0.049 29.592 29.700 -0.261 0.000 0.809 81 E HN 0.168 nan 8.360 nan 0.000 0.465 82 V N 1.566 121.348 119.914 -0.220 0.000 2.358 82 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 82 V C 2.545 178.589 176.094 -0.084 0.000 1.047 82 V CA 2.551 64.762 62.300 -0.148 0.000 1.035 82 V CB -1.183 30.559 31.823 -0.135 0.000 0.658 82 V HN 0.308 nan 8.190 nan 0.000 0.452 83 I N -1.044 119.485 120.570 -0.069 0.000 3.241 83 I HA 0.057 4.227 4.170 -0.000 0.000 0.280 83 I C 1.980 178.073 176.117 -0.039 0.000 1.320 83 I CA 2.445 63.719 61.300 -0.043 0.000 1.413 83 I CB -0.897 37.085 38.000 -0.030 0.000 1.060 83 I HN 0.708 nan 8.210 nan 0.000 0.500 84 Q N 0.051 119.821 119.800 -0.050 0.000 2.619 84 Q HA 0.190 4.530 4.340 -0.000 0.000 0.230 84 Q C 2.423 178.401 176.000 -0.036 0.000 0.871 84 Q CA 1.005 56.785 55.803 -0.038 0.000 0.934 84 Q CB 0.035 28.750 28.738 -0.038 0.000 1.183 84 Q HN 0.542 nan 8.270 nan 0.000 0.631 85 K N 0.330 120.700 120.400 -0.049 0.000 2.520 85 K HA 0.047 4.367 4.320 -0.000 0.000 0.197 85 K C 1.500 178.081 176.600 -0.032 0.000 1.043 85 K CA 1.399 57.662 56.287 -0.040 0.000 0.944 85 K CB -0.846 31.623 32.500 -0.051 0.000 0.770 85 K HN 0.436 nan 8.250 nan 0.000 0.480 86 A N 0.354 123.154 122.820 -0.034 0.000 1.884 86 A HA 0.280 4.599 4.320 -0.000 0.000 0.212 86 A C 2.262 179.834 177.584 -0.020 0.000 1.265 86 A CA 0.835 52.853 52.037 -0.031 0.000 0.626 86 A CB -0.266 18.714 19.000 -0.034 0.000 0.943 86 A HN 0.429 nan 8.150 nan 0.000 0.466 87 I N 0.296 120.856 120.570 -0.017 0.000 2.194 87 I HA -0.260 3.910 4.170 -0.000 0.000 0.246 87 I C 2.716 178.835 176.117 0.002 0.000 1.093 87 I CA 2.438 63.734 61.300 -0.007 0.000 1.355 87 I CB -0.156 37.839 38.000 -0.008 0.000 1.046 87 I HN 0.484 nan 8.210 nan 0.000 0.413 88 E N 0.128 120.327 120.200 -0.002 0.000 2.152 88 E HA -0.296 4.054 4.350 -0.000 0.000 0.192 88 E C 1.988 178.598 176.600 0.016 0.000 0.983 88 E CA 1.229 57.633 56.400 0.006 0.000 0.818 88 E CB -0.826 28.873 29.700 -0.001 0.000 0.758 88 E HN 0.781 nan 8.360 nan 0.000 0.467 89 E N 0.042 120.247 120.200 0.009 0.000 2.150 89 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 89 E C 2.079 178.703 176.600 0.041 0.000 0.985 89 E CA 1.370 57.779 56.400 0.016 0.000 0.814 89 E CB -0.204 29.491 29.700 -0.008 0.000 0.752 89 E HN 0.532 nan 8.360 nan 0.000 0.466 90 N N 0.352 119.072 118.700 0.033 0.000 2.109 90 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 90 N C 1.392 176.980 175.510 0.131 0.000 1.034 90 N CA 1.579 54.667 53.050 0.063 0.000 0.846 90 N CB 0.027 38.529 38.487 0.026 0.000 1.010 90 N HN 0.175 nan 8.380 nan 0.000 0.425 91 N N 0.368 119.116 118.700 0.081 0.000 2.519 91 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 91 N C 0.596 176.150 175.510 0.072 0.000 1.062 91 N CA 0.489 53.581 53.050 0.071 0.000 0.910 91 N CB -0.320 38.191 38.487 0.039 0.000 0.958 91 N HN 0.357 nan 8.380 nan 0.000 0.445 92 N N 0.280 119.035 118.700 0.092 0.000 2.446 92 N HA -0.015 4.725 4.740 -0.000 0.000 0.179 92 N C 1.013 176.599 175.510 0.127 0.000 1.054 92 N CA 0.127 53.228 53.050 0.084 0.000 0.905 92 N CB 0.024 38.555 38.487 0.072 0.000 0.973 92 N HN 0.231 nan 8.380 nan 0.000 0.448 93 F N -0.147 119.800 119.950 -0.005 0.000 2.343 93 F HA 0.280 4.807 4.527 -0.000 0.000 0.286 93 F C 1.984 177.782 175.800 -0.004 0.000 1.057 93 F CA -0.006 57.991 58.000 -0.004 0.000 1.365 93 F CB -0.306 38.691 39.000 -0.004 0.000 1.114 93 F HN -0.165 nan 8.300 nan 0.000 0.545 94 I N 2.002 122.652 120.570 0.133 0.000 2.058 94 I HA -0.225 3.945 4.170 -0.000 0.000 0.235 94 I C 1.976 178.045 176.117 -0.079 0.000 1.053 94 I CA 2.285 63.587 61.300 0.002 0.000 1.313 94 I CB -0.578 37.482 38.000 0.100 0.000 1.039 94 I HN 0.136 nan 8.210 nan 0.000 0.396 95 K N 0.407 120.793 120.400 -0.023 0.000 3.216 95 K HA 0.180 4.500 4.320 -0.000 0.000 0.277 95 K C 0.538 177.112 176.600 -0.043 0.000 1.246 95 K CA 0.514 56.783 56.287 -0.030 0.000 1.227 95 K CB -0.400 32.096 32.500 -0.007 0.000 1.487 95 K HN 0.517 nan 8.250 nan 0.000 0.341 96 M N -1.618 117.928 119.600 -0.089 0.000 1.594 96 M HA 0.263 4.743 4.480 -0.000 0.000 0.171 96 M C 0.202 176.417 176.300 -0.142 0.000 1.351 96 M CA 0.721 55.967 55.300 -0.091 0.000 0.771 96 M CB 0.395 32.954 32.600 -0.068 0.000 1.612 96 M HN 0.345 nan 8.290 nan 0.000 0.613 97 A N 1.751 124.417 122.820 -0.258 0.000 3.197 97 A HA 0.225 4.545 4.320 -0.000 0.000 0.263 97 A C 0.990 178.430 177.584 -0.240 0.000 1.524 97 A CA 0.049 51.916 52.037 -0.284 0.000 1.176 97 A CB -0.425 18.315 19.000 -0.434 0.000 1.096 97 A HN 0.443 nan 8.150 nan 0.000 0.655 98 K N 0.123 120.433 120.400 -0.150 0.000 2.367 98 K HA 0.003 4.323 4.320 -0.000 0.000 0.198 98 K C 1.486 178.043 176.600 -0.071 0.000 1.132 98 K CA 0.969 57.198 56.287 -0.097 0.000 0.941 98 K CB 0.251 32.709 32.500 -0.071 0.000 1.052 98 K HN 0.682 nan 8.250 nan 0.000 0.507 99 E N 0.482 120.642 120.200 -0.066 0.000 2.447 99 E HA -0.043 4.306 4.350 -0.000 0.000 0.195 99 E C 1.263 177.832 176.600 -0.052 0.000 1.028 99 E CA 0.478 56.848 56.400 -0.049 0.000 0.876 99 E CB 0.223 29.901 29.700 -0.038 0.000 0.885 99 E HN 0.083 nan 8.360 nan 0.000 0.500 100 K N 1.300 121.658 120.400 -0.071 0.000 2.525 100 K HA 0.139 4.459 4.320 -0.000 0.000 0.192 100 K C 1.661 178.224 176.600 -0.063 0.000 1.029 100 K CA 0.916 57.163 56.287 -0.068 0.000 1.029 100 K CB -0.582 31.864 32.500 -0.090 0.000 0.814 100 K HN 0.307 nan 8.250 nan 0.000 0.503 101 L N -2.527 118.659 121.223 -0.061 0.000 2.777 101 L HA 0.469 4.809 4.340 -0.000 0.000 0.172 101 L C 2.625 179.473 176.870 -0.036 0.000 1.179 101 L CA 0.968 55.778 54.840 -0.049 0.000 0.859 101 L CB 0.036 42.062 42.059 -0.055 0.000 1.269 101 L HN 0.103 nan 8.230 nan 0.000 0.511 102 A N -0.167 122.632 122.820 -0.036 0.000 2.070 102 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 102 A C 2.107 179.678 177.584 -0.022 0.000 1.159 102 A CA 1.916 53.937 52.037 -0.027 0.000 0.656 102 A CB -1.049 17.936 19.000 -0.026 0.000 0.800 102 A HN 0.638 nan 8.150 nan 0.000 0.453 103 Q N -0.562 119.223 119.800 -0.025 0.000 2.320 103 Q HA 0.245 4.585 4.340 -0.000 0.000 0.201 103 Q C 1.429 177.419 176.000 -0.017 0.000 0.910 103 Q CA 0.765 56.557 55.803 -0.020 0.000 0.946 103 Q CB -0.492 28.233 28.738 -0.021 0.000 1.062 103 Q HN 0.605 nan 8.270 nan 0.000 0.503 104 K N -0.590 119.798 120.400 -0.019 0.000 2.514 104 K HA 0.414 4.734 4.320 -0.000 0.000 0.207 104 K C 0.148 176.739 176.600 -0.014 0.000 1.035 104 K CA -0.048 56.229 56.287 -0.016 0.000 1.113 104 K CB 0.392 32.881 32.500 -0.019 0.000 0.846 104 K HN 0.405 nan 8.250 nan 0.000 0.491 105 M N -0.232 119.359 119.600 -0.014 0.000 2.783 105 M HA 0.095 4.575 4.480 -0.000 0.000 0.443 105 M C 0.208 176.502 176.300 -0.010 0.000 1.265 105 M CA 0.225 55.518 55.300 -0.012 0.000 0.844 105 M CB 1.029 33.620 32.600 -0.014 0.000 1.596 105 M HN -0.029 nan 8.290 nan 0.000 0.546 106 E N -0.962 119.233 120.200 -0.008 0.000 2.536 106 E HA 0.154 4.504 4.350 -0.000 0.000 0.220 106 E C 1.413 178.011 176.600 -0.003 0.000 0.876 106 E CA 0.388 56.785 56.400 -0.006 0.000 1.190 106 E CB 0.712 30.408 29.700 -0.007 0.000 1.191 106 E HN 0.292 nan 8.360 nan 0.000 0.557 107 S N 0.969 116.666 115.700 -0.005 0.000 2.402 107 S HA -0.074 4.396 4.470 -0.000 0.000 0.229 107 S C 1.679 176.279 174.600 0.000 0.000 1.021 107 S CA 1.318 59.517 58.200 -0.002 0.000 0.974 107 S CB -0.104 63.093 63.200 -0.005 0.000 0.800 107 S HN 0.255 nan 8.310 nan 0.000 0.484 108 N N 1.128 119.826 118.700 -0.003 0.000 2.092 108 N HA -0.119 4.621 4.740 -0.000 0.000 0.189 108 N C 1.992 177.502 175.510 -0.000 0.000 1.040 108 N CA 1.317 54.365 53.050 -0.003 0.000 0.845 108 N CB -0.357 38.126 38.487 -0.008 0.000 1.017 108 N HN 0.505 nan 8.380 nan 0.000 0.426 109 K N 1.051 121.450 120.400 -0.001 0.000 2.015 109 K HA -0.272 4.048 4.320 -0.000 0.000 0.220 109 K C 2.053 178.659 176.600 0.009 0.000 1.055 109 K CA 2.649 58.937 56.287 0.002 0.000 0.951 109 K CB -0.610 31.890 32.500 0.000 0.000 0.725 109 K HN 0.259 nan 8.250 nan 0.000 0.449 110 E N 1.276 121.481 120.200 0.009 0.000 2.284 110 E HA -0.244 4.106 4.350 -0.000 0.000 0.200 110 E C 1.648 178.263 176.600 0.024 0.000 1.008 110 E CA 1.837 58.245 56.400 0.014 0.000 0.829 110 E CB -0.823 28.882 29.700 0.009 0.000 0.744 110 E HN 0.590 nan 8.360 nan 0.000 0.491 111 N N -1.180 117.535 118.700 0.026 0.000 2.368 111 N HA -0.058 4.682 4.740 -0.000 0.000 0.176 111 N C 2.116 177.669 175.510 0.071 0.000 1.021 111 N CA 1.073 54.148 53.050 0.043 0.000 0.888 111 N CB 0.111 38.616 38.487 0.029 0.000 0.995 111 N HN 0.551 nan 8.380 nan 0.000 0.437 112 R N 0.980 121.504 120.500 0.040 0.000 2.102 112 R HA 0.109 4.449 4.340 -0.000 0.000 0.208 112 R C 1.586 177.918 176.300 0.054 0.000 1.131 112 R CA 0.232 56.350 56.100 0.030 0.000 1.054 112 R CB -0.392 29.889 30.300 -0.033 0.000 0.954 112 R HN -0.043 nan 8.270 nan 0.000 0.465 113 E N 0.398 120.615 120.200 0.030 0.000 2.301 113 E HA -0.199 4.151 4.350 -0.000 0.000 0.202 113 E C 0.335 176.959 176.600 0.040 0.000 1.017 113 E CA 1.481 57.897 56.400 0.028 0.000 0.831 113 E CB 0.066 29.776 29.700 0.016 0.000 0.742 113 E HN 0.517 nan 8.360 nan 0.000 0.491 114 A N -0.839 122.015 122.820 0.056 0.000 2.606 114 A HA 0.062 4.382 4.320 -0.000 0.000 0.290 114 A C 1.007 178.646 177.584 0.091 0.000 1.174 114 A CA -0.311 51.758 52.037 0.054 0.000 0.958 114 A CB 0.195 19.213 19.000 0.030 0.000 1.194 114 A HN 0.198 nan 8.150 nan 0.000 0.526 115 H N -0.947 118.122 119.070 -0.002 0.000 2.927 115 H HA 0.197 4.753 4.556 -0.000 0.000 0.255 115 H C 1.861 177.189 175.328 -0.001 0.000 0.974 115 H CA 1.303 57.350 56.048 -0.001 0.000 1.199 115 H CB 0.038 29.799 29.762 -0.002 0.000 1.447 115 H HN 0.327 nan 8.280 nan 0.000 0.467 116 L N 0.597 121.950 121.223 0.217 0.000 2.275 116 L HA 0.356 4.696 4.340 -0.000 0.000 0.215 116 L C 2.472 179.401 176.870 0.099 0.000 1.119 116 L CA 1.882 56.800 54.840 0.131 0.000 0.790 116 L CB -1.801 40.288 42.059 0.050 0.000 0.919 116 L HN 0.523 nan 8.230 nan 0.000 0.443 117 A N -1.698 121.171 122.820 0.081 0.000 2.308 117 A HA 0.600 4.920 4.320 -0.000 0.000 0.217 117 A C 2.232 179.826 177.584 0.017 0.000 1.216 117 A CA 0.958 53.020 52.037 0.041 0.000 0.864 117 A CB -0.288 18.729 19.000 0.027 0.000 0.902 117 A HN 1.145 nan 8.150 nan 0.000 0.499 118 A N -0.743 122.080 122.820 0.005 0.000 2.252 118 A HA 0.317 4.637 4.320 -0.000 0.000 0.213 118 A C 1.812 179.354 177.584 -0.069 0.000 1.188 118 A CA 0.850 52.838 52.037 -0.082 0.000 0.863 118 A CB -0.364 18.500 19.000 -0.227 0.000 0.893 118 A HN 0.607 nan 8.150 nan 0.000 0.495 119 M N -1.338 118.274 119.600 0.020 0.000 2.325 119 M HA 0.222 4.702 4.480 -0.000 0.000 0.265 119 M C 1.657 177.974 176.300 0.029 0.000 1.094 119 M CA 1.371 56.700 55.300 0.049 0.000 1.161 119 M CB -0.142 32.529 32.600 0.118 0.000 1.358 119 M HN 0.233 nan 8.290 nan 0.000 0.446 120 L N 0.514 121.755 121.223 0.029 0.000 2.072 120 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 120 L C 2.372 179.249 176.870 0.012 0.000 1.079 120 L CA 1.674 56.526 54.840 0.021 0.000 0.752 120 L CB -0.233 41.839 42.059 0.022 0.000 0.906 120 L HN 0.432 nan 8.230 nan 0.000 0.436 121 E N -0.181 120.022 120.200 0.005 0.000 2.285 121 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 121 E C 1.923 178.521 176.600 -0.003 0.000 0.997 121 E CA 0.692 57.092 56.400 -0.000 0.000 0.845 121 E CB 0.146 29.842 29.700 -0.006 0.000 0.782 121 E HN 0.265 nan 8.360 nan 0.000 0.491 122 R N -0.511 119.985 120.500 -0.006 0.000 2.313 122 R HA 0.078 4.417 4.340 -0.000 0.000 0.199 122 R C 1.036 177.340 176.300 0.005 0.000 0.958 122 R CA 0.076 56.171 56.100 -0.007 0.000 1.047 122 R CB 0.208 30.498 30.300 -0.016 0.000 0.955 122 R HN 0.188 nan 8.270 nan 0.000 0.481 123 L N -0.870 120.361 121.223 0.012 0.000 2.590 123 L HA 0.086 4.426 4.340 -0.000 0.000 0.181 123 L C 1.658 178.544 176.870 0.026 0.000 1.134 123 L CA 0.755 55.608 54.840 0.021 0.000 0.850 123 L CB -0.143 41.928 42.059 0.020 0.000 1.172 123 L HN -0.087 nan 8.230 nan 0.000 0.498 124 Q N 0.032 119.844 119.800 0.021 0.000 2.645 124 Q HA -0.256 4.084 4.340 -0.000 0.000 0.220 124 Q C 1.438 177.454 176.000 0.027 0.000 0.975 124 Q CA 1.368 57.184 55.803 0.021 0.000 0.928 124 Q CB 0.088 28.835 28.738 0.015 0.000 0.973 124 Q HN 0.444 nan 8.270 nan 0.000 0.567 125 E N -0.399 119.819 120.200 0.030 0.000 2.354 125 E HA -0.019 4.331 4.350 -0.000 0.000 0.203 125 E C 0.519 177.157 176.600 0.065 0.000 0.841 125 E CA 0.150 56.569 56.400 0.032 0.000 1.046 125 E CB 0.317 30.021 29.700 0.008 0.000 1.040 125 E HN 0.057 nan 8.360 nan 0.000 0.504 126 K N 0.976 121.418 120.400 0.069 0.000 2.665 126 K HA 0.025 4.345 4.320 -0.000 0.000 0.214 126 K C 0.080 176.768 176.600 0.147 0.000 1.032 126 K CA 0.118 56.491 56.287 0.144 0.000 1.198 126 K CB 0.368 32.930 32.500 0.103 0.000 0.941 126 K HN 0.065 nan 8.250 nan 0.000 0.491 127 D N -0.204 120.257 120.400 0.101 0.000 3.208 127 D HA 0.013 4.653 4.640 -0.000 0.000 0.281 127 D C 1.528 177.855 176.300 0.045 0.000 1.328 127 D CA 0.680 54.711 54.000 0.051 0.000 1.102 127 D CB 0.139 40.959 40.800 0.033 0.000 1.267 127 D HN 0.002 nan 8.370 nan 0.000 0.405 128 K N 0.604 121.037 120.400 0.054 0.000 2.675 128 K HA -0.131 4.189 4.320 -0.000 0.000 0.194 128 K C 1.320 177.977 176.600 0.094 0.000 1.029 128 K CA 1.675 57.992 56.287 0.051 0.000 0.980 128 K CB -1.334 31.191 32.500 0.041 0.000 0.803 128 K HN 0.447 nan 8.250 nan 0.000 0.493 129 H N -2.553 116.517 119.070 -0.001 0.000 3.017 129 H HA 0.514 5.070 4.556 -0.000 0.000 0.255 129 H C 2.051 177.379 175.328 -0.001 0.000 0.990 129 H CA 0.844 56.892 56.048 -0.001 0.000 1.205 129 H CB 0.437 30.198 29.762 -0.001 0.000 1.460 129 H HN 0.220 nan 8.280 nan 0.000 0.478 130 A N 1.263 123.946 122.820 -0.228 0.000 1.858 130 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 130 A C 2.425 179.925 177.584 -0.141 0.000 1.190 130 A CA 2.631 54.530 52.037 -0.230 0.000 0.617 130 A CB -1.406 17.525 19.000 -0.114 0.000 0.827 130 A HN 0.666 nan 8.150 nan 0.000 0.443 131 E N -1.029 119.130 120.200 -0.068 0.000 2.031 131 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 131 E C 1.895 178.479 176.600 -0.028 0.000 0.994 131 E CA 2.242 58.620 56.400 -0.036 0.000 0.800 131 E CB -1.406 28.286 29.700 -0.013 0.000 0.752 131 E HN 0.952 nan 8.360 nan 0.000 0.447 132 E N -0.095 120.100 120.200 -0.007 0.000 2.512 132 E HA 0.301 4.651 4.350 -0.000 0.000 0.195 132 E C 1.275 177.885 176.600 0.016 0.000 1.083 132 E CA 0.903 57.314 56.400 0.018 0.000 0.873 132 E CB -0.486 29.245 29.700 0.052 0.000 0.897 132 E HN 0.977 nan 8.360 nan 0.000 0.514 133 V N -3.274 116.614 119.914 -0.044 0.000 2.872 133 V HA 0.519 4.639 4.120 -0.000 0.000 0.367 133 V C 0.864 176.916 176.094 -0.070 0.000 1.343 133 V CA -0.010 62.259 62.300 -0.051 0.000 1.219 133 V CB 0.061 31.857 31.823 -0.046 0.000 1.308 133 V HN 0.301 nan 8.190 nan 0.000 0.610 134 R N 0.837 121.304 120.500 -0.054 0.000 2.576 134 R HA 0.337 4.677 4.340 -0.000 0.000 0.237 134 R C 1.351 177.637 176.300 -0.024 0.000 0.917 134 R CA 0.748 56.823 56.100 -0.041 0.000 1.002 134 R CB 0.644 30.916 30.300 -0.046 0.000 1.428 134 R HN 0.385 nan 8.270 nan 0.000 0.603 135 K N 1.421 121.810 120.400 -0.020 0.000 3.192 135 K HA 0.090 4.410 4.320 -0.000 0.000 0.269 135 K C -0.032 176.565 176.600 -0.005 0.000 1.270 135 K CA 0.492 56.773 56.287 -0.010 0.000 1.249 135 K CB -0.974 31.522 32.500 -0.006 0.000 1.528 135 K HN 0.647 nan 8.250 nan 0.000 0.360 136 N N -2.786 115.910 118.700 -0.007 0.000 1.890 136 N HA -0.025 4.715 4.740 -0.000 0.000 0.250 136 N C 1.401 176.908 175.510 -0.004 0.000 1.380 136 N CA 0.849 53.898 53.050 -0.002 0.000 0.755 136 N CB -0.047 38.442 38.487 0.004 0.000 1.203 136 N HN 0.162 nan 8.380 nan 0.000 0.539 137 K N 0.500 120.894 120.400 -0.010 0.000 2.314 137 K HA 0.367 4.687 4.320 -0.000 0.000 0.198 137 K C 1.434 178.029 176.600 -0.008 0.000 1.045 137 K CA 1.266 57.548 56.287 -0.010 0.000 0.988 137 K CB -0.990 31.501 32.500 -0.015 0.000 0.783 137 K HN 0.530 nan 8.250 nan 0.000 0.484 138 E N 0.034 120.230 120.200 -0.008 0.000 2.304 138 E HA 0.598 4.948 4.350 -0.000 0.000 0.212 138 E C 1.028 177.626 176.600 -0.004 0.000 1.185 138 E CA 0.527 56.924 56.400 -0.006 0.000 1.326 138 E CB -1.035 28.661 29.700 -0.007 0.000 1.283 138 E HN 0.997 nan 8.360 nan 0.000 0.440 139 L N -2.808 118.414 121.223 -0.003 0.000 3.337 139 L HA 0.689 5.029 4.340 -0.000 0.000 0.313 139 L C 2.021 178.891 176.870 -0.000 0.000 1.071 139 L CA 1.065 55.904 54.840 -0.001 0.000 1.192 139 L CB -0.845 41.215 42.059 0.000 0.000 1.895 139 L HN 0.580 nan 8.230 nan 0.000 0.596 140 K N 0.984 121.383 120.400 -0.001 0.000 2.981 140 K HA 0.691 5.011 4.320 -0.000 0.000 0.308 140 K C 1.151 177.751 176.600 -0.001 0.000 1.089 140 K CA 1.311 57.598 56.287 -0.000 0.000 1.362 140 K CB -1.145 31.355 32.500 -0.000 0.000 1.631 140 K HN 1.610 nan 8.250 nan 0.000 0.547 141 E N 0.000 120.200 120.200 -0.001 0.000 2.725 141 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 141 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 141 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 141 E HN 0.000 nan 8.360 nan 0.000 0.440