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 3ev3_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSXXXX XSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.509 32.500 0.014 0.000 1.064 2 E N 2.301 122.510 120.200 0.016 0.000 2.417 2 E HA 0.024 4.374 4.350 0.000 0.000 0.261 2 E C -0.307 176.305 176.600 0.020 0.000 1.000 2 E CA 0.026 56.437 56.400 0.018 0.000 0.919 2 E CB 0.619 30.330 29.700 0.019 0.000 0.955 2 E HN 0.532 nan 8.360 nan 0.000 0.455 3 T N 1.461 116.027 114.554 0.019 0.000 2.860 3 T HA 0.283 4.633 4.350 0.000 0.000 0.299 3 T C 1.226 175.935 174.700 0.016 0.000 1.045 3 T CA -0.191 61.919 62.100 0.016 0.000 1.071 3 T CB 1.562 70.437 68.868 0.012 0.000 0.985 3 T HN 0.502 nan 8.240 nan 0.000 0.537 4 A N 1.497 124.316 122.820 -0.001 0.000 1.933 4 A HA 0.174 4.495 4.320 0.000 0.000 0.218 4 A C 2.638 180.214 177.584 -0.014 0.000 1.175 4 A CA 1.729 53.748 52.037 -0.029 0.000 0.628 4 A CB -1.489 17.458 19.000 -0.089 0.000 0.814 4 A HN 1.238 nan 8.150 nan 0.000 0.444 5 A N -0.194 122.618 122.820 -0.014 0.000 1.898 5 A HA 0.195 4.515 4.320 0.000 0.000 0.216 5 A C 2.483 180.124 177.584 0.095 0.000 1.181 5 A CA 1.951 53.995 52.037 0.012 0.000 0.620 5 A CB -0.925 18.064 19.000 -0.019 0.000 0.819 5 A HN 1.017 nan 8.150 nan 0.000 0.442 6 A N -0.279 122.580 122.820 0.064 0.000 1.930 6 A HA -0.129 4.191 4.320 0.000 0.000 0.217 6 A C 2.126 179.754 177.584 0.075 0.000 1.175 6 A CA 1.874 53.951 52.037 0.067 0.000 0.627 6 A CB -0.420 18.604 19.000 0.039 0.000 0.815 6 A HN 0.542 nan 8.150 nan 0.000 0.443 7 K N -1.401 119.042 120.400 0.072 0.000 2.057 7 K HA -0.162 4.159 4.320 0.000 0.000 0.207 7 K C 1.800 178.448 176.600 0.081 0.000 1.049 7 K CA 1.632 57.953 56.287 0.058 0.000 0.931 7 K CB -0.328 32.209 32.500 0.061 0.000 0.714 7 K HN 0.421 nan 8.250 nan 0.000 0.440 8 F N 2.199 122.162 119.950 0.021 0.000 2.134 8 F HA -0.158 4.369 4.527 0.000 0.000 0.299 8 F C 1.842 177.697 175.800 0.093 0.000 1.097 8 F CA 1.677 59.742 58.000 0.109 0.000 1.264 8 F CB 0.042 39.086 39.000 0.073 0.000 1.001 8 F HN 0.123 nan 8.300 nan 0.000 0.479 9 E N -0.088 120.238 120.200 0.210 0.000 2.110 9 E HA -0.252 4.098 4.350 0.000 0.000 0.193 9 E C 2.300 178.896 176.600 -0.007 0.000 0.988 9 E CA 1.137 57.603 56.400 0.110 0.000 0.804 9 E CB -0.290 29.496 29.700 0.144 0.000 0.745 9 E HN 0.422 nan 8.360 nan 0.000 0.458 10 R N 1.054 121.542 120.500 -0.020 0.000 2.075 10 R HA -0.140 4.200 4.340 0.000 0.000 0.232 10 R C 2.090 178.333 176.300 -0.095 0.000 1.126 10 R CA 1.445 57.522 56.100 -0.037 0.000 0.963 10 R CB 0.099 30.382 30.300 -0.029 0.000 0.858 10 R HN 0.165 nan 8.270 nan 0.000 0.435 11 Q N -1.462 118.170 119.800 -0.279 0.000 2.331 11 Q HA -0.051 4.289 4.340 0.000 0.000 0.203 11 Q C 0.751 176.123 176.000 -1.047 0.000 0.944 11 Q CA 0.771 56.199 55.803 -0.624 0.000 0.892 11 Q CB 0.510 28.762 28.738 -0.810 0.000 0.983 11 Q HN 0.577 nan 8.270 nan 0.000 0.482 12 H N -2.023 116.778 119.070 -0.447 0.000 3.535 12 H HA 0.263 4.819 4.556 0.000 0.000 0.260 12 H C -0.025 175.148 175.328 -0.258 0.000 1.173 12 H CA -0.022 55.673 56.048 -0.588 0.000 1.168 12 H CB 0.961 30.119 29.762 -1.007 0.000 1.568 12 H HN 0.083 nan 8.280 nan 0.000 0.602 13 M N 1.424 121.012 119.600 -0.020 0.000 2.205 13 M HA 0.239 4.719 4.480 0.000 0.000 0.344 13 M C -0.658 175.715 176.300 0.122 0.000 1.085 13 M CA -0.211 55.133 55.300 0.074 0.000 1.001 13 M CB 1.752 34.405 32.600 0.089 0.000 1.626 13 M HN -0.022 nan 8.290 nan 0.000 0.442 14 D N 0.953 121.436 120.400 0.138 0.000 2.586 14 D HA 0.302 4.943 4.640 0.000 0.000 0.254 14 D C 0.268 176.699 176.300 0.218 0.000 1.248 14 D CA 0.031 54.119 54.000 0.147 0.000 0.843 14 D CB 0.816 41.706 40.800 0.150 0.000 1.332 14 D HN 0.420 nan 8.370 nan 0.000 0.523 15 S N -0.207 115.575 115.700 0.136 0.000 2.423 15 S HA -0.081 4.389 4.470 0.000 0.000 0.231 15 S C 1.270 175.922 174.600 0.087 0.000 1.014 15 S CA 0.613 58.885 58.200 0.120 0.000 0.965 15 S CB -0.276 62.975 63.200 0.085 0.000 0.785 15 S HN 0.692 nan 8.310 nan 0.000 0.495 23 S N 0.190 115.928 115.700 0.062 0.000 2.561 23 S HA 0.023 4.493 4.470 0.000 0.000 0.225 23 S C 0.974 175.635 174.600 0.102 0.000 0.977 23 S CA 1.191 59.438 58.200 0.078 0.000 0.926 23 S CB -0.731 62.503 63.200 0.056 0.000 0.769 23 S HN 0.706 nan 8.310 nan 0.000 0.533 24 N N 0.313 119.069 118.700 0.094 0.000 2.280 24 N HA 0.096 4.837 4.740 0.000 0.000 0.192 24 N C 0.881 176.438 175.510 0.079 0.000 1.109 24 N CA -0.254 52.842 53.050 0.078 0.000 0.855 24 N CB -0.536 37.977 38.487 0.044 0.000 0.974 24 N HN 0.529 nan 8.380 nan 0.000 0.482 25 Y N 0.414 120.709 120.300 -0.008 0.000 2.069 25 Y HA -0.364 4.186 4.550 0.000 0.000 0.278 25 Y C 2.175 178.045 175.900 -0.051 0.000 1.175 25 Y CA 2.020 60.096 58.100 -0.040 0.000 1.134 25 Y CB -0.652 37.787 38.460 -0.035 0.000 0.965 25 Y HN 0.158 nan 8.280 nan 0.000 0.498 26 c N 0.893 119.525 118.600 0.053 0.000 2.429 26 c HA -0.194 4.377 4.570 0.000 0.000 0.277 26 c C 2.511 176.512 174.090 -0.148 0.000 1.262 26 c CA 1.278 57.567 56.329 -0.068 0.000 1.733 26 c CB -1.428 41.137 42.510 0.092 0.000 2.010 26 c HN 0.651 nan 8.230 nan 0.000 0.483 27 N N 0.583 119.296 118.700 0.021 0.000 2.104 27 N HA -0.170 4.570 4.740 0.000 0.000 0.190 27 N C 1.870 177.362 175.510 -0.030 0.000 1.024 27 N CA 1.181 54.284 53.050 0.089 0.000 0.853 27 N CB -0.609 37.942 38.487 0.107 0.000 1.008 27 N HN 0.627 nan 8.380 nan 0.000 0.424 28 Q N 0.085 119.814 119.800 -0.119 0.000 2.062 28 Q HA 0.026 4.366 4.340 0.000 0.000 0.196 28 Q C 1.781 177.631 176.000 -0.249 0.000 0.967 28 Q CA 0.766 56.473 55.803 -0.160 0.000 0.832 28 Q CB 0.028 28.665 28.738 -0.167 0.000 0.899 28 Q HN 0.224 nan 8.270 nan 0.000 0.442 29 M N 0.111 119.448 119.600 -0.439 0.000 2.117 29 M HA -0.128 4.352 4.480 0.000 0.000 0.262 29 M C 2.136 178.281 176.300 -0.259 0.000 1.065 29 M CA 1.157 56.132 55.300 -0.542 0.000 1.114 29 M CB -0.841 31.089 32.600 -1.116 0.000 1.361 29 M HN 0.233 nan 8.290 nan 0.000 0.408 30 M N -0.356 119.121 119.600 -0.204 0.000 2.213 30 M HA -0.171 4.310 4.480 0.000 0.000 0.263 30 M C 2.042 178.307 176.300 -0.058 0.000 1.062 30 M CA 1.404 56.615 55.300 -0.148 0.000 1.105 30 M CB -1.231 31.093 32.600 -0.460 0.000 1.385 30 M HN 0.288 nan 8.290 nan 0.000 0.417 31 K N 0.525 120.892 120.400 -0.054 0.000 2.007 31 K HA -0.105 4.215 4.320 0.000 0.000 0.206 31 K C 2.191 178.770 176.600 -0.034 0.000 1.047 31 K CA 1.770 58.049 56.287 -0.013 0.000 0.937 31 K CB 0.062 32.555 32.500 -0.011 0.000 0.718 31 K HN 0.330 nan 8.250 nan 0.000 0.438 32 S N 0.778 116.433 115.700 -0.075 0.000 2.368 32 S HA -0.080 4.390 4.470 0.000 0.000 0.225 32 S C 1.699 176.262 174.600 -0.062 0.000 1.030 32 S CA 0.636 58.789 58.200 -0.077 0.000 0.999 32 S CB -0.319 62.810 63.200 -0.117 0.000 0.844 32 S HN 0.234 nan 8.310 nan 0.000 0.459 33 R N 2.044 122.506 120.500 -0.063 0.000 2.328 33 R HA 0.198 4.538 4.340 0.000 0.000 0.206 33 R C -0.108 176.180 176.300 -0.020 0.000 0.990 33 R CA 0.104 56.187 56.100 -0.029 0.000 1.085 33 R CB -1.448 28.870 30.300 0.030 0.000 0.998 33 R HN 0.513 nan 8.270 nan 0.000 0.484 34 N N 0.387 119.078 118.700 -0.015 0.000 2.758 34 N HA -0.184 4.557 4.740 0.000 0.000 0.248 34 N C 0.029 175.541 175.510 0.003 0.000 1.076 34 N CA 0.607 53.657 53.050 -0.000 0.000 0.696 34 N CB -1.507 36.978 38.487 -0.002 0.000 0.979 34 N HN 0.309 nan 8.380 nan 0.000 0.550 35 L N -0.480 120.745 121.223 0.004 0.000 2.700 35 L HA 0.160 4.501 4.340 0.000 0.000 0.234 35 L C 1.280 178.188 176.870 0.063 0.000 1.156 35 L CA 0.761 55.603 54.840 0.003 0.000 0.946 35 L CB 0.179 42.210 42.059 -0.045 0.000 1.216 35 L HN 0.285 nan 8.230 nan 0.000 0.493 36 T N -6.098 108.512 114.554 0.093 0.000 3.399 36 T HA 0.199 4.550 4.350 0.000 0.000 0.305 36 T C 1.064 175.886 174.700 0.205 0.000 0.983 36 T CA -0.513 61.690 62.100 0.172 0.000 0.967 36 T CB 0.358 69.353 68.868 0.211 0.000 1.186 36 T HN -0.008 nan 8.240 nan 0.000 0.504 37 K N 1.667 122.140 120.400 0.122 0.000 1.969 37 K HA -0.110 4.210 4.320 0.000 0.000 0.223 37 K C 1.319 178.013 176.600 0.156 0.000 1.048 37 K CA 2.240 58.599 56.287 0.120 0.000 0.983 37 K CB -0.095 32.436 32.500 0.052 0.000 0.738 37 K HN 0.255 nan 8.250 nan 0.000 0.446 38 D N -0.259 120.123 120.400 -0.030 0.000 2.338 38 D HA 0.008 4.649 4.640 0.000 0.000 0.208 38 D C 0.443 176.277 176.300 -0.776 0.000 0.997 38 D CA 0.525 54.370 54.000 -0.259 0.000 0.880 38 D CB 0.385 41.088 40.800 -0.161 0.000 0.980 38 D HN 0.294 nan 8.370 nan 0.000 0.509 39 R N -0.921 119.326 120.500 -0.422 0.000 2.799 39 R HA 0.589 4.929 4.340 0.000 0.000 0.270 39 R C -1.172 175.103 176.300 -0.042 0.000 1.010 39 R CA -0.761 55.116 56.100 -0.371 0.000 0.916 39 R CB 0.759 30.925 30.300 -0.222 0.000 1.228 39 R HN -0.210 nan 8.270 nan 0.000 0.469 40 c N 1.726 120.356 118.600 0.051 0.000 2.373 40 c HA 0.264 4.834 4.570 0.000 0.000 0.354 40 c C 0.468 174.636 174.090 0.130 0.000 1.249 40 c CA -0.443 55.976 56.329 0.150 0.000 1.784 40 c CB -0.298 42.261 42.510 0.081 0.000 2.408 40 c HN 0.741 nan 8.230 nan 0.000 0.542 41 K N 4.672 125.182 120.400 0.184 0.000 2.402 41 K HA 0.075 4.395 4.320 0.000 0.000 0.285 41 K C -1.585 175.150 176.600 0.226 0.000 1.054 41 K CA -0.787 55.579 56.287 0.133 0.000 1.001 41 K CB 0.676 33.218 32.500 0.069 0.000 0.946 41 K HN 0.368 nan 8.250 nan 0.000 0.473 42 P HA -0.175 nan 4.420 nan 0.000 0.214 42 P C -0.529 176.885 177.300 0.189 0.000 1.163 42 P CA 0.814 63.991 63.100 0.129 0.000 0.883 42 P CB 0.275 32.011 31.700 0.059 0.000 0.788 43 V N -1.075 118.911 119.914 0.120 0.000 2.709 43 V HA 0.549 4.669 4.120 0.000 0.000 0.308 43 V C -0.573 175.520 176.094 -0.002 0.000 1.062 43 V CA -0.584 61.764 62.300 0.081 0.000 0.901 43 V CB 1.822 33.681 31.823 0.060 0.000 1.003 43 V HN -0.030 nan 8.190 nan 0.000 0.425 44 N N 1.004 119.652 118.700 -0.086 0.000 2.446 44 N HA 0.582 5.323 4.740 0.000 0.000 0.272 44 N C -1.286 173.995 175.510 -0.381 0.000 1.127 44 N CA -0.287 52.607 53.050 -0.261 0.000 0.896 44 N CB 2.436 40.668 38.487 -0.425 0.000 1.658 44 N HN 0.656 nan 8.380 nan 0.000 0.483 45 T N 2.213 116.447 114.554 -0.533 0.000 2.829 45 T HA 0.543 4.893 4.350 0.000 0.000 0.280 45 T C -1.141 173.116 174.700 -0.738 0.000 0.999 45 T CA -0.168 61.565 62.100 -0.613 0.000 0.983 45 T CB 0.276 68.605 68.868 -0.899 0.000 0.968 45 T HN 0.241 nan 8.240 nan 0.000 0.446 46 F N 1.779 121.558 119.950 -0.285 0.000 2.458 46 F HA 0.559 5.087 4.527 0.001 0.000 0.336 46 F C 0.028 175.544 175.800 -0.473 0.000 1.114 46 F CA -1.027 56.798 58.000 -0.291 0.000 0.987 46 F CB 1.468 40.409 39.000 -0.097 0.000 1.130 46 F HN 0.187 nan 8.300 nan 0.000 0.458 47 V N 3.871 123.672 119.914 -0.188 0.000 2.427 47 V HA 0.209 4.329 4.120 0.000 0.000 0.286 47 V C 0.399 176.366 176.094 -0.212 0.000 1.034 47 V CA -0.602 61.581 62.300 -0.196 0.000 0.893 47 V CB 1.189 33.027 31.823 0.025 0.000 0.982 47 V HN 0.737 nan 8.190 nan 0.000 0.452 48 H N 1.171 120.286 119.070 0.074 0.000 2.586 48 H HA 0.281 4.837 4.556 0.000 0.000 0.273 48 H C 0.662 176.017 175.328 0.045 0.000 0.997 48 H CA -0.178 55.897 56.048 0.045 0.000 1.177 48 H CB 0.566 30.328 29.762 -0.001 0.000 1.471 48 H HN 0.589 nan 8.280 nan 0.000 0.538 49 E N 1.397 121.676 120.200 0.132 0.000 2.376 49 E HA 0.079 4.429 4.350 0.000 0.000 0.254 49 E C 0.706 177.364 176.600 0.097 0.000 1.213 49 E CA -0.212 56.249 56.400 0.103 0.000 0.945 49 E CB 0.861 30.613 29.700 0.088 0.000 1.057 49 E HN 0.236 nan 8.360 nan 0.000 0.479 50 S N 0.164 115.910 115.700 0.077 0.000 2.579 50 S HA -0.019 4.452 4.470 0.000 0.000 0.275 50 S C 1.140 175.786 174.600 0.078 0.000 1.345 50 S CA -0.608 57.634 58.200 0.069 0.000 1.031 50 S CB 0.569 63.801 63.200 0.052 0.000 0.892 50 S HN 0.480 nan 8.310 nan 0.000 0.529 51 L N 2.596 123.865 121.223 0.077 0.000 2.079 51 L HA 0.026 4.367 4.340 0.000 0.000 0.210 51 L C 2.592 179.498 176.870 0.060 0.000 1.081 51 L CA 2.354 57.246 54.840 0.085 0.000 0.752 51 L CB -1.609 40.497 42.059 0.078 0.000 0.896 51 L HN 0.964 nan 8.230 nan 0.000 0.433 52 A N -0.880 121.966 122.820 0.044 0.000 1.908 52 A HA -0.240 4.080 4.320 0.000 0.000 0.218 52 A C 2.010 179.609 177.584 0.025 0.000 1.181 52 A CA 1.981 54.035 52.037 0.028 0.000 0.627 52 A CB -0.843 18.172 19.000 0.025 0.000 0.818 52 A HN 0.508 nan 8.150 nan 0.000 0.445 53 D N -0.557 119.866 120.400 0.038 0.000 2.144 53 D HA -0.077 4.564 4.640 0.000 0.000 0.200 53 D C 2.026 178.347 176.300 0.035 0.000 0.978 53 D CA 1.296 55.319 54.000 0.039 0.000 0.833 53 D CB -0.251 40.580 40.800 0.051 0.000 0.961 53 D HN 0.217 nan 8.370 nan 0.000 0.470 54 V N 0.555 120.504 119.914 0.058 0.000 2.379 54 V HA -0.208 3.912 4.120 0.000 0.000 0.245 54 V C 2.329 178.418 176.094 -0.008 0.000 1.044 54 V CA 1.437 63.779 62.300 0.070 0.000 1.036 54 V CB -0.487 31.438 31.823 0.170 0.000 0.664 54 V HN 0.192 nan 8.190 nan 0.000 0.453 55 Q N -0.033 119.755 119.800 -0.020 0.000 2.170 55 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 55 Q C 2.306 178.245 176.000 -0.101 0.000 0.976 55 Q CA 1.515 57.269 55.803 -0.083 0.000 0.858 55 Q CB -0.370 28.337 28.738 -0.052 0.000 0.907 55 Q HN 0.673 nan 8.270 nan 0.000 0.433 56 A N 0.271 123.053 122.820 -0.062 0.000 2.121 56 A HA -0.080 4.241 4.320 0.000 0.000 0.218 56 A C 2.153 179.664 177.584 -0.123 0.000 1.154 56 A CA 0.728 52.723 52.037 -0.069 0.000 0.679 56 A CB -0.302 18.683 19.000 -0.025 0.000 0.795 56 A HN 0.204 nan 8.150 nan 0.000 0.458 57 V N -0.976 118.859 119.914 -0.132 0.000 2.720 57 V HA -0.284 3.836 4.120 0.000 0.000 0.256 57 V C 2.211 178.144 176.094 -0.268 0.000 1.082 57 V CA 1.715 63.914 62.300 -0.167 0.000 1.101 57 V CB -1.129 30.634 31.823 -0.100 0.000 0.693 57 V HN 0.715 nan 8.190 nan 0.000 0.479 58 c N -0.193 118.188 118.600 -0.364 0.000 2.466 58 c HA 0.005 4.576 4.570 0.000 0.000 0.283 58 c C 2.267 175.946 174.090 -0.685 0.000 1.472 58 c CA 0.817 56.730 56.329 -0.693 0.000 1.765 58 c CB -1.343 40.831 42.510 -0.559 0.000 1.724 58 c HN 0.541 nan 8.230 nan 0.000 0.560 59 S N -0.499 114.991 115.700 -0.350 0.000 2.663 59 S HA 0.136 4.606 4.470 0.000 0.000 0.243 59 S C 0.747 175.266 174.600 -0.135 0.000 1.009 59 S CA -0.163 57.926 58.200 -0.185 0.000 0.988 59 S CB 0.248 63.397 63.200 -0.085 0.000 0.896 59 S HN 0.683 nan 8.310 nan 0.000 0.502 60 Q N 1.293 120.951 119.800 -0.236 0.000 3.071 60 Q HA 0.351 4.692 4.340 0.000 0.000 0.204 60 Q C 0.070 175.964 176.000 -0.177 0.000 1.165 60 Q CA -0.678 54.800 55.803 -0.543 0.000 0.372 60 Q CB 0.275 28.395 28.738 -1.029 0.000 5.650 60 Q HN 0.044 nan 8.270 nan 0.000 0.309 61 K N 2.548 122.798 120.400 -0.250 0.000 2.315 61 K HA 0.044 4.364 4.320 0.000 0.000 0.291 61 K C -0.616 175.993 176.600 0.016 0.000 1.074 61 K CA 0.061 56.383 56.287 0.059 0.000 0.936 61 K CB -0.038 32.527 32.500 0.108 0.000 1.049 61 K HN 0.381 nan 8.250 nan 0.000 0.471 62 N N 3.844 122.527 118.700 -0.030 0.000 2.475 62 N HA 0.081 4.821 4.740 0.000 0.000 0.267 62 N C -0.656 174.695 175.510 -0.264 0.000 1.169 62 N CA -0.324 52.491 53.050 -0.391 0.000 0.947 62 N CB 0.699 39.026 38.487 -0.267 0.000 1.061 62 N HN 0.345 nan 8.380 nan 0.000 0.466 63 V N 0.218 119.935 119.914 -0.330 0.000 3.181 63 V HA 0.818 4.938 4.120 0.000 0.000 0.308 63 V C -0.262 175.713 176.094 -0.199 0.000 1.214 63 V CA -1.199 60.983 62.300 -0.197 0.000 1.053 63 V CB 0.937 32.674 31.823 -0.144 0.000 1.069 63 V HN 0.688 nan 8.190 nan 0.000 0.441 64 A N 0.358 123.099 122.820 -0.132 0.000 2.351 64 A HA 0.658 4.978 4.320 0.000 0.000 0.257 64 A C 0.331 177.853 177.584 -0.104 0.000 1.087 64 A CA -0.109 51.863 52.037 -0.109 0.000 0.798 64 A CB 0.126 19.081 19.000 -0.076 0.000 1.033 64 A HN 1.207 nan 8.150 nan 0.000 0.488 65 c N 0.747 119.293 118.600 -0.090 0.000 2.422 65 c HA 0.302 4.872 4.570 0.000 0.000 0.364 65 c C 2.019 176.070 174.090 -0.065 0.000 1.251 65 c CA -0.609 55.672 56.329 -0.080 0.000 2.441 65 c CB 0.726 43.196 42.510 -0.067 0.000 2.393 65 c HN 1.034 nan 8.230 nan 0.000 0.606 66 K N 1.477 121.840 120.400 -0.061 0.000 2.103 66 K HA -0.160 4.160 4.320 0.000 0.000 0.207 66 K C 1.483 178.057 176.600 -0.043 0.000 1.048 66 K CA 1.877 58.135 56.287 -0.048 0.000 0.930 66 K CB -0.222 32.252 32.500 -0.042 0.000 0.716 66 K HN 0.764 nan 8.250 nan 0.000 0.444 67 N N -0.280 118.390 118.700 -0.050 0.000 2.521 67 N HA -0.047 4.693 4.740 0.000 0.000 0.188 67 N C 1.047 176.535 175.510 -0.037 0.000 1.146 67 N CA 1.229 54.252 53.050 -0.045 0.000 0.893 67 N CB 0.391 38.843 38.487 -0.058 0.000 0.975 67 N HN 0.290 nan 8.380 nan 0.000 0.451 68 G N -1.380 107.397 108.800 -0.039 0.000 2.232 68 G HA2 -0.258 3.703 3.960 0.000 0.000 0.226 68 G HA3 -0.258 3.703 3.960 0.000 0.000 0.226 68 G C -0.112 174.768 174.900 -0.034 0.000 0.996 68 G CA -0.028 45.052 45.100 -0.034 0.000 0.626 68 G HN 0.383 nan 8.290 nan 0.000 0.509 69 Q N 0.695 120.475 119.800 -0.033 0.000 2.492 69 Q HA 0.434 4.774 4.340 0.000 0.000 0.238 69 Q C 1.333 177.307 176.000 -0.044 0.000 1.045 69 Q CA 1.112 56.899 55.803 -0.026 0.000 0.934 69 Q CB 0.706 29.436 28.738 -0.013 0.000 1.276 69 Q HN 0.680 nan 8.270 nan 0.000 0.521 70 T N -2.326 112.204 114.554 -0.040 0.000 3.215 70 T HA 0.084 4.434 4.350 0.000 0.000 0.271 70 T C 0.394 175.033 174.700 -0.101 0.000 1.012 70 T CA -0.497 61.558 62.100 -0.075 0.000 0.899 70 T CB -0.249 68.584 68.868 -0.058 0.000 1.089 70 T HN 0.535 nan 8.240 nan 0.000 0.552 71 N N 0.424 119.090 118.700 -0.056 0.000 2.376 71 N HA 0.161 4.901 4.740 0.000 0.000 0.249 71 N C -0.468 174.999 175.510 -0.073 0.000 1.140 71 N CA -0.437 52.618 53.050 0.008 0.000 0.870 71 N CB -0.604 37.964 38.487 0.135 0.000 1.124 71 N HN 0.274 nan 8.380 nan 0.000 0.505 72 c N 0.640 119.077 118.600 -0.271 0.000 2.365 72 c HA 0.581 5.152 4.570 0.000 0.000 0.349 72 c C -0.728 173.039 174.090 -0.540 0.000 1.191 72 c CA -0.327 55.859 56.329 -0.239 0.000 2.114 72 c CB -0.232 42.177 42.510 -0.168 0.000 2.367 72 c HN 0.425 nan 8.230 nan 0.000 0.530 73 Y N 1.010 121.236 120.300 -0.123 0.000 2.421 73 Y HA 0.434 4.985 4.550 0.001 0.000 0.339 73 Y C -0.008 175.804 175.900 -0.147 0.000 0.996 73 Y CA -0.418 57.605 58.100 -0.128 0.000 1.046 73 Y CB 1.092 39.467 38.460 -0.142 0.000 1.226 73 Y HN 0.578 nan 8.280 nan 0.000 0.445 74 Q N 2.384 122.172 119.800 -0.020 0.000 2.271 74 Q HA 0.445 4.786 4.340 0.000 0.000 0.258 74 Q C -0.481 175.489 176.000 -0.050 0.000 0.936 74 Q CA -0.745 55.033 55.803 -0.042 0.000 0.909 74 Q CB 1.362 30.067 28.738 -0.055 0.000 1.253 74 Q HN 0.836 nan 8.270 nan 0.000 0.440 75 S N 3.214 118.918 115.700 0.006 0.000 2.549 75 S HA 0.051 4.521 4.470 0.000 0.000 0.283 75 S C 0.504 175.209 174.600 0.176 0.000 1.320 75 S CA -0.370 57.845 58.200 0.025 0.000 1.058 75 S CB 0.323 63.577 63.200 0.090 0.000 0.882 75 S HN 0.630 nan 8.310 nan 0.000 0.498 76 Y N 2.245 122.630 120.300 0.141 0.000 2.242 76 Y HA 0.057 4.608 4.550 0.000 0.000 0.291 76 Y C 1.630 177.685 175.900 0.259 0.000 1.137 76 Y CA 0.242 58.425 58.100 0.139 0.000 1.181 76 Y CB -0.772 37.740 38.460 0.087 0.000 0.989 76 Y HN 0.589 nan 8.280 nan 0.000 0.527 77 S N -0.486 115.428 115.700 0.357 0.000 2.651 77 S HA 0.381 4.852 4.470 0.000 0.000 0.291 77 S C 0.233 174.823 174.600 -0.016 0.000 1.141 77 S CA -0.718 57.592 58.200 0.184 0.000 1.027 77 S CB 1.373 64.643 63.200 0.117 0.000 1.043 77 S HN 0.292 nan 8.310 nan 0.000 0.530 78 T N 0.008 114.405 114.554 -0.262 0.000 2.899 78 T HA 0.626 4.977 4.350 0.000 0.000 0.295 78 T C -0.233 174.404 174.700 -0.105 0.000 1.033 78 T CA -0.536 61.344 62.100 -0.367 0.000 1.084 78 T CB 0.054 68.715 68.868 -0.346 0.000 0.979 78 T HN 0.485 nan 8.240 nan 0.000 0.532 79 M N 1.640 121.209 119.600 -0.052 0.000 2.572 79 M HA 0.380 4.861 4.480 0.000 0.000 0.299 79 M C 0.080 176.398 176.300 0.029 0.000 1.205 79 M CA -0.940 54.369 55.300 0.016 0.000 0.876 79 M CB 2.602 35.235 32.600 0.055 0.000 1.728 79 M HN 0.741 nan 8.290 nan 0.000 0.458 80 S N 3.268 119.000 115.700 0.055 0.000 2.465 80 S HA 0.542 5.012 4.470 0.000 0.000 0.280 80 S C -0.604 174.046 174.600 0.083 0.000 1.232 80 S CA -0.554 57.700 58.200 0.089 0.000 1.066 80 S CB -0.448 62.826 63.200 0.124 0.000 0.929 80 S HN 0.555 nan 8.310 nan 0.000 0.494 81 I N 1.788 122.391 120.570 0.055 0.000 3.145 81 I HA 0.741 4.911 4.170 0.000 0.000 0.313 81 I C -0.880 175.239 176.117 0.003 0.000 1.122 81 I CA -0.848 60.413 61.300 -0.065 0.000 0.987 81 I CB 2.437 40.422 38.000 -0.025 0.000 1.236 81 I HN 0.322 nan 8.210 nan 0.000 0.453 82 T N 1.421 115.953 114.554 -0.037 0.000 2.881 82 T HA 0.343 4.693 4.350 0.000 0.000 0.291 82 T C -1.266 173.482 174.700 0.080 0.000 0.990 82 T CA -0.401 61.754 62.100 0.091 0.000 0.976 82 T CB 1.035 70.024 68.868 0.201 0.000 0.970 82 T HN 0.502 nan 8.240 nan 0.000 0.438 83 D N 2.077 122.517 120.400 0.067 0.000 2.249 83 D HA 0.336 4.976 4.640 0.000 0.000 0.246 83 D C -0.406 175.950 176.300 0.093 0.000 1.114 83 D CA -0.186 53.840 54.000 0.043 0.000 0.854 83 D CB 1.073 41.900 40.800 0.045 0.000 1.132 83 D HN 0.479 nan 8.370 nan 0.000 0.461 84 c N 3.292 121.931 118.600 0.066 0.000 2.281 84 c HA 0.526 5.096 4.570 0.000 0.000 0.323 84 c C 0.541 174.728 174.090 0.162 0.000 1.270 84 c CA -0.791 55.603 56.329 0.108 0.000 1.559 84 c CB 0.078 42.582 42.510 -0.010 0.000 2.239 84 c HN 0.487 nan 8.230 nan 0.000 0.488 85 R N 2.415 123.066 120.500 0.251 0.000 2.532 85 R HA 0.318 4.658 4.340 0.000 0.000 0.297 85 R C -0.288 176.157 176.300 0.242 0.000 0.984 85 R CA -0.302 55.937 56.100 0.232 0.000 0.884 85 R CB 1.055 31.428 30.300 0.122 0.000 1.182 85 R HN 0.901 nan 8.270 nan 0.000 0.442 86 E N 2.427 122.711 120.200 0.140 0.000 2.442 86 E HA -0.033 4.317 4.350 0.000 0.000 0.262 86 E C -0.317 176.218 176.600 -0.107 0.000 1.004 86 E CA 0.173 56.430 56.400 -0.239 0.000 0.928 86 E CB 0.730 30.244 29.700 -0.310 0.000 0.937 86 E HN 0.644 nan 8.360 nan 0.000 0.446 87 T N 1.001 115.473 114.554 -0.137 0.000 2.813 87 T HA 0.229 4.579 4.350 0.000 0.000 0.297 87 T C 1.247 175.912 174.700 -0.057 0.000 1.036 87 T CA -0.329 61.735 62.100 -0.061 0.000 1.044 87 T CB 1.401 70.240 68.868 -0.049 0.000 0.993 87 T HN 0.525 nan 8.240 nan 0.000 0.535 88 G N 0.046 108.828 108.800 -0.030 0.000 2.484 88 G HA2 -0.064 3.896 3.960 0.000 0.000 0.218 88 G HA3 -0.064 3.896 3.960 0.000 0.000 0.218 88 G C 1.403 176.287 174.900 -0.027 0.000 1.130 88 G CA 0.546 45.632 45.100 -0.023 0.000 0.784 88 G HN 0.962 nan 8.290 nan 0.000 0.543 89 S N -0.642 115.039 115.700 -0.030 0.000 2.572 89 S HA 0.365 4.836 4.470 0.000 0.000 0.228 89 S C 0.816 175.392 174.600 -0.039 0.000 0.963 89 S CA 0.085 58.268 58.200 -0.028 0.000 0.939 89 S CB 0.321 63.509 63.200 -0.020 0.000 0.804 89 S HN 0.161 nan 8.310 nan 0.000 0.480 90 S N 1.720 117.382 115.700 -0.063 0.000 2.565 90 S HA 0.497 4.967 4.470 0.000 0.000 0.276 90 S C -0.536 174.032 174.600 -0.053 0.000 1.326 90 S CA -0.407 57.741 58.200 -0.086 0.000 1.045 90 S CB 0.628 63.723 63.200 -0.174 0.000 0.918 90 S HN 0.576 nan 8.310 nan 0.000 0.505 91 K N 3.370 123.750 120.400 -0.032 0.000 2.565 91 K HA 0.191 4.511 4.320 0.000 0.000 0.251 91 K C -1.553 175.073 176.600 0.044 0.000 0.956 91 K CA -0.749 55.547 56.287 0.014 0.000 0.809 91 K CB 0.983 33.490 32.500 0.011 0.000 1.267 91 K HN 0.718 nan 8.250 nan 0.000 0.438 92 Y N 5.680 125.961 120.300 -0.033 0.000 2.788 92 Y HA 0.012 4.562 4.550 0.000 0.000 0.341 92 Y C -1.345 174.548 175.900 -0.012 0.000 1.258 92 Y CA -0.488 57.601 58.100 -0.017 0.000 1.503 92 Y CB 0.806 39.260 38.460 -0.009 0.000 1.325 92 Y HN 0.563 nan 8.280 nan 0.000 0.614 93 P HA -0.030 nan 4.420 nan 0.000 0.241 93 P C -0.871 176.204 177.300 -0.375 0.000 1.191 93 P CA 0.736 63.187 63.100 -1.081 0.000 0.771 93 P CB 0.096 31.256 31.700 -0.900 0.000 0.929 94 N N 0.337 118.921 118.700 -0.194 0.000 2.807 94 N HA 0.127 4.868 4.740 0.000 0.000 0.259 94 N C -0.511 174.970 175.510 -0.048 0.000 1.149 94 N CA -0.235 52.760 53.050 -0.092 0.000 1.042 94 N CB -0.346 38.098 38.487 -0.073 0.000 1.367 94 N HN 0.096 nan 8.380 nan 0.000 0.516 95 c N 2.015 120.610 118.600 -0.007 0.000 2.555 95 c HA 0.571 5.141 4.570 0.000 0.000 0.385 95 c C 1.027 175.072 174.090 -0.074 0.000 1.296 95 c CA -0.969 55.340 56.329 -0.034 0.000 1.757 95 c CB -1.521 41.059 42.510 0.117 0.000 2.445 95 c HN 0.601 nan 8.230 nan 0.000 0.571 96 A N 4.024 126.708 122.820 -0.227 0.000 2.330 96 A HA 0.842 5.163 4.320 0.000 0.000 0.327 96 A C -1.147 176.235 177.584 -0.337 0.000 1.155 96 A CA -0.321 51.630 52.037 -0.144 0.000 0.803 96 A CB 0.580 19.534 19.000 -0.077 0.000 1.208 96 A HN 0.820 nan 8.150 nan 0.000 0.477 97 Y N 0.859 121.180 120.300 0.035 0.000 2.576 97 Y HA 0.494 5.045 4.550 0.001 0.000 0.346 97 Y C 0.185 176.116 175.900 0.052 0.000 1.018 97 Y CA -0.992 57.135 58.100 0.046 0.000 1.050 97 Y CB 1.946 40.442 38.460 0.059 0.000 1.280 97 Y HN 0.426 nan 8.280 nan 0.000 0.474 98 K N 1.624 122.158 120.400 0.224 0.000 2.213 98 K HA 0.421 4.741 4.320 0.000 0.000 0.270 98 K C -0.902 175.801 176.600 0.172 0.000 1.002 98 K CA -0.408 55.970 56.287 0.152 0.000 0.868 98 K CB 1.584 34.145 32.500 0.102 0.000 1.093 98 K HN 0.643 nan 8.250 nan 0.000 0.454 99 T N 2.345 116.990 114.554 0.152 0.000 2.767 99 T HA 0.320 4.671 4.350 0.000 0.000 0.288 99 T C -0.289 174.474 174.700 0.104 0.000 0.963 99 T CA -0.219 61.976 62.100 0.158 0.000 1.019 99 T CB 0.679 69.656 68.868 0.183 0.000 0.923 99 T HN 0.327 nan 8.240 nan 0.000 0.468 100 T N 4.574 119.185 114.554 0.096 0.000 2.906 100 T HA 0.298 4.648 4.350 0.000 0.000 0.302 100 T C -0.142 174.588 174.700 0.051 0.000 1.002 100 T CA -0.802 61.336 62.100 0.063 0.000 0.988 100 T CB 1.200 70.104 68.868 0.061 0.000 0.972 100 T HN 0.497 nan 8.240 nan 0.000 0.447 101 Q N 1.580 121.397 119.800 0.028 0.000 2.340 101 Q HA 0.711 5.051 4.340 0.000 0.000 0.249 101 Q C -0.255 175.763 176.000 0.029 0.000 0.957 101 Q CA -0.583 55.232 55.803 0.020 0.000 0.882 101 Q CB 1.270 30.002 28.738 -0.011 0.000 1.235 101 Q HN 0.816 nan 8.270 nan 0.000 0.439 102 A N 2.318 125.160 122.820 0.037 0.000 2.586 102 A HA 0.581 4.901 4.320 0.000 0.000 0.290 102 A C -1.566 176.037 177.584 0.032 0.000 1.086 102 A CA -0.919 51.138 52.037 0.033 0.000 0.665 102 A CB 1.455 20.479 19.000 0.040 0.000 1.279 102 A HN 0.807 nan 8.150 nan 0.000 0.423 103 N N 0.372 119.083 118.700 0.019 0.000 2.576 103 N HA 0.524 5.264 4.740 0.000 0.000 0.269 103 N C -1.177 174.318 175.510 -0.025 0.000 1.058 103 N CA -0.394 52.656 53.050 -0.001 0.000 0.860 103 N CB 1.594 40.075 38.487 -0.011 0.000 1.249 103 N HN 0.576 nan 8.380 nan 0.000 0.525 104 K N 0.284 120.670 120.400 -0.023 0.000 2.495 104 K HA 0.436 4.756 4.320 0.000 0.000 0.268 104 K C -1.010 175.557 176.600 -0.055 0.000 1.008 104 K CA -0.925 55.343 56.287 -0.032 0.000 0.882 104 K CB 1.681 34.220 32.500 0.066 0.000 1.443 104 K HN 0.359 nan 8.250 nan 0.000 0.447 105 H N 1.304 120.407 119.070 0.057 0.000 2.652 105 H HA 0.248 4.804 4.556 0.000 0.000 0.349 105 H C 0.044 175.391 175.328 0.032 0.000 1.099 105 H CA -0.058 56.018 56.048 0.047 0.000 1.417 105 H CB 0.761 30.545 29.762 0.038 0.000 1.457 105 H HN 0.485 nan 8.280 nan 0.000 0.568 106 I N -0.007 120.640 120.570 0.128 0.000 2.648 106 I HA 0.530 4.701 4.170 0.000 0.000 0.304 106 I C -0.576 175.470 176.117 -0.118 0.000 1.009 106 I CA -0.983 60.317 61.300 -0.001 0.000 1.114 106 I CB 1.710 39.767 38.000 0.094 0.000 1.293 106 I HN 0.324 nan 8.210 nan 0.000 0.449 107 I N 5.633 126.005 120.570 -0.331 0.000 2.418 107 I HA 0.509 4.679 4.170 0.000 0.000 0.287 107 I C -0.500 175.383 176.117 -0.390 0.000 1.008 107 I CA -0.877 60.260 61.300 -0.272 0.000 1.104 107 I CB 1.956 39.825 38.000 -0.218 0.000 1.264 107 I HN 0.571 nan 8.210 nan 0.000 0.438 108 V N 2.660 122.443 119.914 -0.217 0.000 2.962 108 V HA 0.928 5.048 4.120 0.000 0.000 0.313 108 V C -0.205 175.833 176.094 -0.094 0.000 1.099 108 V CA -0.786 61.406 62.300 -0.179 0.000 0.971 108 V CB 1.768 33.483 31.823 -0.179 0.000 1.028 108 V HN 0.731 nan 8.190 nan 0.000 0.430 109 A N 1.805 124.584 122.820 -0.068 0.000 2.301 109 A HA 0.759 5.079 4.320 0.000 0.000 0.298 109 A C -0.075 177.420 177.584 -0.148 0.000 1.185 109 A CA -0.311 51.711 52.037 -0.025 0.000 0.830 109 A CB 0.357 19.409 19.000 0.087 0.000 1.112 109 A HN 1.166 nan 8.150 nan 0.000 0.508 110 c N 1.236 119.730 118.600 -0.176 0.000 2.493 110 c HA 0.913 5.483 4.570 0.000 0.000 0.326 110 c C 0.161 173.956 174.090 -0.492 0.000 1.200 110 c CA -0.352 55.655 56.329 -0.536 0.000 1.739 110 c CB 0.939 42.833 42.510 -1.027 0.000 2.300 110 c HN 1.013 nan 8.230 nan 0.000 0.500 111 E N 0.131 120.060 120.200 -0.453 0.000 2.396 111 E HA 0.510 4.861 4.350 0.000 0.000 0.280 111 E C -0.353 176.252 176.600 0.008 0.000 1.065 111 E CA 0.286 56.641 56.400 -0.074 0.000 0.831 111 E CB 1.883 31.574 29.700 -0.015 0.000 1.272 111 E HN 1.462 nan 8.360 nan 0.000 0.443 112 G N 2.030 110.914 108.800 0.140 0.000 2.796 112 G HA2 -0.224 3.736 3.960 0.000 0.000 0.571 112 G HA3 -0.224 3.736 3.960 0.000 0.000 0.571 112 G C -0.975 174.001 174.900 0.126 0.000 1.370 112 G CA -0.148 45.009 45.100 0.095 0.000 0.856 112 G HN 0.613 nan 8.290 nan 0.000 0.538 113 N N 0.963 119.702 118.700 0.065 0.000 2.491 113 N HA 0.519 5.259 4.740 0.000 0.000 0.274 113 N C -1.820 173.706 175.510 0.028 0.000 1.023 113 N CA -1.129 51.950 53.050 0.050 0.000 0.902 113 N CB 1.378 39.882 38.487 0.028 0.000 1.267 113 N HN 0.700 nan 8.380 nan 0.000 0.503 114 P HA 0.003 nan 4.420 nan 0.000 0.269 114 P C -1.020 176.322 177.300 0.070 0.000 1.209 114 P CA -0.056 63.067 63.100 0.039 0.000 0.776 114 P CB 0.675 32.385 31.700 0.016 0.000 0.876 115 Y N 3.001 123.256 120.300 -0.075 0.000 2.680 115 Y HA 0.281 4.831 4.550 0.000 0.000 0.356 115 Y C 0.294 176.111 175.900 -0.137 0.000 1.122 115 Y CA -0.266 57.773 58.100 -0.102 0.000 1.509 115 Y CB -0.494 37.898 38.460 -0.114 0.000 1.245 115 Y HN 0.237 nan 8.280 nan 0.000 0.513 116 V N 3.880 123.633 119.914 -0.268 0.000 3.126 116 V HA 0.757 4.878 4.120 0.000 0.000 0.314 116 V C -2.921 172.899 176.094 -0.457 0.000 1.138 116 V CA -3.426 58.684 62.300 -0.317 0.000 1.034 116 V CB 2.012 33.723 31.823 -0.187 0.000 1.075 116 V HN 0.403 nan 8.190 nan 0.000 0.442 117 P HA 0.303 nan 4.420 nan 0.000 0.271 117 P C 0.384 177.209 177.300 -0.792 0.000 1.216 117 P CA 0.284 62.894 63.100 -0.816 0.000 0.771 117 P CB 1.007 31.902 31.700 -1.342 0.000 0.864 118 V N -0.484 119.087 119.914 -0.572 0.000 3.451 118 V HA 0.388 4.508 4.120 0.000 0.000 0.288 118 V C -0.066 175.709 176.094 -0.532 0.000 1.502 118 V CA 0.419 62.450 62.300 -0.448 0.000 1.026 118 V CB -0.472 31.096 31.823 -0.426 0.000 0.840 118 V HN 0.460 nan 8.190 nan 0.000 0.437 119 H N -0.159 118.961 119.070 0.084 0.000 3.085 119 H HA 0.450 5.006 4.556 0.001 0.000 0.356 119 H C -1.971 173.514 175.328 0.262 0.000 1.178 119 H CA -0.823 55.372 56.048 0.245 0.000 1.214 119 H CB 2.175 31.993 29.762 0.094 0.000 1.881 119 H HN 0.233 nan 8.280 nan 0.000 0.538 120 F N 2.189 122.270 119.950 0.218 0.000 2.371 120 F HA 0.145 4.672 4.527 0.000 0.000 0.363 120 F C 0.884 176.662 175.800 -0.036 0.000 1.122 120 F CA -0.193 57.781 58.000 -0.043 0.000 1.129 120 F CB 0.635 39.186 39.000 -0.748 0.000 1.173 120 F HN 0.540 nan 8.300 nan 0.000 0.489 121 D N 3.567 123.749 120.400 -0.363 0.000 2.197 121 D HA 0.360 5.001 4.640 0.000 0.000 0.212 121 D C -0.106 176.069 176.300 -0.208 0.000 0.963 121 D CA 1.308 55.183 54.000 -0.208 0.000 0.864 121 D CB 0.436 41.127 40.800 -0.181 0.000 1.009 121 D HN 0.606 nan 8.370 nan 0.000 0.479 122 A N -1.261 121.289 122.820 -0.449 0.000 2.490 122 A HA 0.553 4.873 4.320 0.000 0.000 0.292 122 A C -1.458 176.003 177.584 -0.205 0.000 1.047 122 A CA -0.282 51.654 52.037 -0.169 0.000 0.632 122 A CB 0.658 19.613 19.000 -0.074 0.000 1.323 122 A HN 0.163 nan 8.150 nan 0.000 0.448 123 S N -0.320 115.420 115.700 0.067 0.000 2.500 123 S HA 0.850 5.321 4.470 0.000 0.000 0.301 123 S C -0.626 174.027 174.600 0.088 0.000 1.092 123 S CA -0.490 57.782 58.200 0.121 0.000 1.030 123 S CB 1.297 64.641 63.200 0.240 0.000 1.031 123 S HN 1.555 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.976 119.914 0.103 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.362 62.300 0.104 0.000 1.235 124 V CB 0.000 31.854 31.823 0.052 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556