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 1sf9_1_A DATA FIRST_RESID 11 DATA SEQUENCE VDLGTENLYF QSNAMEKRYS QMTPHELNTE IALLSEKARK AEQHGIINEL DATA SEQUENCE AVLERKITMA KAYLLNPEDY SPGETYRVEN TEDEFTISYL NGVFAWGYRT DATA SEQUENCE SSPQQEEALP ISVLQEKE 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.100 176.094 0.010 0.000 1.182 11 V CA 0.000 62.304 62.300 0.007 0.000 1.235 11 V CB 0.000 31.828 31.823 0.008 0.000 1.184 12 D N 3.956 124.363 120.400 0.013 0.000 2.563 12 D HA 0.241 5.254 4.640 0.621 0.000 0.222 12 D C 0.896 177.214 176.300 0.030 0.000 1.145 12 D CA -0.337 53.673 54.000 0.016 0.000 1.001 12 D CB 1.156 41.965 40.800 0.015 0.000 1.049 12 D HN 0.393 nan 8.370 nan 0.000 0.515 13 L N 2.592 123.837 121.223 0.036 0.000 2.450 13 L HA 0.142 4.855 4.340 0.621 0.000 0.224 13 L C 2.141 179.073 176.870 0.104 0.000 1.149 13 L CA 1.217 56.103 54.840 0.076 0.000 0.816 13 L CB -0.552 41.554 42.059 0.078 0.000 0.932 13 L HN 0.489 nan 8.230 nan 0.000 0.449 14 G N -1.712 107.122 108.800 0.056 0.000 2.470 14 G HA2 -0.282 4.051 3.960 0.621 0.000 0.220 14 G HA3 -0.282 4.051 3.960 0.621 0.000 0.220 14 G C 1.484 176.436 174.900 0.086 0.000 1.121 14 G CA 1.070 46.205 45.100 0.059 0.000 0.766 14 G HN 0.513 nan 8.290 nan 0.000 0.553 15 T N -1.534 113.065 114.554 0.075 0.000 3.007 15 T HA 0.019 4.742 4.350 0.621 0.000 0.270 15 T C 1.544 176.300 174.700 0.093 0.000 1.107 15 T CA 1.049 63.189 62.100 0.067 0.000 1.118 15 T CB 0.046 68.940 68.868 0.044 0.000 0.889 15 T HN 0.233 nan 8.240 nan 0.000 0.506 16 E N 1.138 121.426 120.200 0.147 0.000 2.419 16 E HA 0.152 4.875 4.350 0.621 0.000 0.190 16 E C 1.446 178.249 176.600 0.337 0.000 1.040 16 E CA -0.198 56.313 56.400 0.184 0.000 0.900 16 E CB -0.120 29.665 29.700 0.143 0.000 1.054 16 E HN 0.572 nan 8.360 nan 0.000 0.462 17 N N 1.324 120.195 118.700 0.284 0.000 2.091 17 N HA -0.203 4.910 4.740 0.621 0.000 0.193 17 N C 1.622 177.299 175.510 0.279 0.000 1.021 17 N CA 1.379 54.609 53.050 0.300 0.000 0.862 17 N CB -0.183 38.393 38.487 0.149 0.000 1.018 17 N HN 0.194 nan 8.380 nan 0.000 0.429 18 L N -1.068 120.259 121.223 0.174 0.000 2.275 18 L HA -0.125 4.588 4.340 0.621 0.000 0.215 18 L C 2.050 178.973 176.870 0.089 0.000 1.119 18 L CA 0.823 55.731 54.840 0.113 0.000 0.790 18 L CB -0.644 41.460 42.059 0.075 0.000 0.919 18 L HN 0.294 nan 8.230 nan 0.000 0.443 19 Y N 0.598 120.860 120.300 -0.064 0.000 2.145 19 Y HA -0.261 4.649 4.550 0.600 0.000 0.286 19 Y C 2.182 177.926 175.900 -0.261 0.000 1.145 19 Y CA 1.563 59.522 58.100 -0.235 0.000 1.148 19 Y CB -0.378 37.803 38.460 -0.464 0.000 0.981 19 Y HN -0.030 nan 8.280 nan 0.000 0.507 20 F N 0.481 120.489 119.950 0.097 0.000 2.206 20 F HA -0.159 4.752 4.527 0.640 0.000 0.298 20 F C 2.525 178.278 175.800 -0.079 0.000 1.090 20 F CA 1.512 59.498 58.000 -0.023 0.000 1.323 20 F CB -0.594 38.460 39.000 0.091 0.000 1.028 20 F HN 0.071 nan 8.300 nan 0.000 0.492 21 Q N -0.503 119.375 119.800 0.131 0.000 2.079 21 Q HA -0.181 4.532 4.340 0.621 0.000 0.200 21 Q C 2.482 178.467 176.000 -0.026 0.000 0.974 21 Q CA 1.626 57.456 55.803 0.045 0.000 0.840 21 Q CB -0.383 28.384 28.738 0.049 0.000 0.898 21 Q HN 0.331 nan 8.270 nan 0.000 0.430 22 S N 0.790 116.457 115.700 -0.055 0.000 2.356 22 S HA -0.139 4.703 4.470 0.621 0.000 0.223 22 S C 1.631 176.167 174.600 -0.107 0.000 1.032 22 S CA 1.242 59.401 58.200 -0.067 0.000 1.005 22 S CB -0.109 63.049 63.200 -0.070 0.000 0.867 22 S HN 0.351 nan 8.310 nan 0.000 0.449 23 N N 1.791 120.353 118.700 -0.229 0.000 2.166 23 N HA -0.000 5.112 4.740 0.621 0.000 0.186 23 N C 1.886 177.334 175.510 -0.103 0.000 1.019 23 N CA 1.293 54.218 53.050 -0.208 0.000 0.856 23 N CB -0.833 37.432 38.487 -0.370 0.000 0.993 23 N HN 0.527 nan 8.380 nan 0.000 0.426 24 A N 1.278 124.049 122.820 -0.082 0.000 1.902 24 A HA -0.086 4.607 4.320 0.621 0.000 0.217 24 A C 2.294 179.806 177.584 -0.120 0.000 1.181 24 A CA 1.251 53.247 52.037 -0.069 0.000 0.623 24 A CB -0.521 18.453 19.000 -0.043 0.000 0.818 24 A HN 0.259 nan 8.150 nan 0.000 0.443 25 M N -0.462 119.055 119.600 -0.137 0.000 2.086 25 M HA -0.182 4.671 4.480 0.621 0.000 0.261 25 M C 1.955 178.112 176.300 -0.239 0.000 1.067 25 M CA 2.019 57.176 55.300 -0.239 0.000 1.116 25 M CB -0.246 32.248 32.600 -0.177 0.000 1.348 25 M HN 0.534 nan 8.290 nan 0.000 0.407 26 E N -0.030 120.122 120.200 -0.080 0.000 2.077 26 E HA -0.260 4.463 4.350 0.621 0.000 0.193 26 E C 1.980 178.541 176.600 -0.065 0.000 0.989 26 E CA 1.333 57.736 56.400 0.004 0.000 0.800 26 E CB -0.223 29.585 29.700 0.181 0.000 0.746 26 E HN 0.515 nan 8.360 nan 0.000 0.452 27 K N 1.338 121.703 120.400 -0.057 0.000 2.057 27 K HA -0.192 4.501 4.320 0.621 0.000 0.207 27 K C 2.289 178.835 176.600 -0.090 0.000 1.049 27 K CA 1.147 57.408 56.287 -0.042 0.000 0.931 27 K CB 0.007 32.487 32.500 -0.034 0.000 0.714 27 K HN -0.078 nan 8.250 nan 0.000 0.440 28 R N -0.463 119.940 120.500 -0.162 0.000 2.070 28 R HA -0.150 4.562 4.340 0.621 0.000 0.233 28 R C 2.138 178.327 176.300 -0.186 0.000 1.137 28 R CA 1.797 57.779 56.100 -0.196 0.000 0.945 28 R CB -0.422 29.698 30.300 -0.299 0.000 0.845 28 R HN 0.358 nan 8.270 nan 0.000 0.430 29 Y N 0.412 120.495 120.300 -0.361 0.000 2.352 29 Y HA -0.194 4.724 4.550 0.614 0.000 0.292 29 Y C 2.727 178.308 175.900 -0.533 0.000 1.136 29 Y CA 0.753 58.515 58.100 -0.562 0.000 1.227 29 Y CB 0.101 37.958 38.460 -1.005 0.000 0.991 29 Y HN 0.356 nan 8.280 nan 0.000 0.545 30 S N -0.190 115.360 115.700 -0.249 0.000 2.469 30 S HA -0.209 4.634 4.470 0.621 0.000 0.238 30 S C 1.320 175.958 174.600 0.062 0.000 0.998 30 S CA 1.129 59.360 58.200 0.052 0.000 0.957 30 S CB -0.247 63.044 63.200 0.152 0.000 0.764 30 S HN 0.549 nan 8.310 nan 0.000 0.514 31 Q N -0.135 119.675 119.800 0.016 0.000 2.282 31 Q HA 0.388 5.100 4.340 0.621 0.000 0.206 31 Q C -0.169 175.850 176.000 0.032 0.000 0.878 31 Q CA -0.095 55.725 55.803 0.027 0.000 0.944 31 Q CB 0.253 28.997 28.738 0.010 0.000 1.100 31 Q HN 0.586 nan 8.270 nan 0.000 0.509 32 M N 1.349 120.973 119.600 0.040 0.000 2.249 32 M HA 0.155 5.008 4.480 0.621 0.000 0.351 32 M C 0.477 176.806 176.300 0.049 0.000 1.180 32 M CA -0.359 54.972 55.300 0.051 0.000 1.127 32 M CB 1.241 33.895 32.600 0.090 0.000 1.546 32 M HN 0.013 nan 8.290 nan 0.000 0.461 33 T N -0.454 114.130 114.554 0.051 0.000 2.813 33 T HA 0.220 4.942 4.350 0.621 0.000 0.297 33 T C -2.151 172.580 174.700 0.052 0.000 1.036 33 T CA -1.428 60.707 62.100 0.057 0.000 1.044 33 T CB 0.467 69.380 68.868 0.076 0.000 0.993 33 T HN 0.387 nan 8.240 nan 0.000 0.535 34 P HA -0.120 nan 4.420 nan 0.000 0.216 34 P C 1.330 178.664 177.300 0.056 0.000 1.150 34 P CA 1.248 64.373 63.100 0.042 0.000 0.837 34 P CB -0.119 31.609 31.700 0.046 0.000 0.786 35 H N 0.244 119.314 119.070 0.000 0.000 2.353 35 H HA -0.088 4.841 4.556 0.621 0.000 0.300 35 H C 1.722 177.052 175.328 0.004 0.000 1.090 35 H CA 1.766 57.814 56.048 0.001 0.000 1.327 35 H CB -0.404 29.360 29.762 0.004 0.000 1.383 35 H HN 0.134 nan 8.280 nan 0.000 0.508 36 E N -0.147 120.016 120.200 -0.062 0.000 2.110 36 E HA -0.126 4.596 4.350 0.621 0.000 0.193 36 E C 2.336 178.887 176.600 -0.081 0.000 0.988 36 E CA 1.075 57.417 56.400 -0.096 0.000 0.804 36 E CB -0.017 29.686 29.700 0.006 0.000 0.745 36 E HN 0.454 nan 8.360 nan 0.000 0.458 37 L N 1.107 122.287 121.223 -0.072 0.000 2.056 37 L HA -0.172 4.540 4.340 0.621 0.000 0.207 37 L C 2.091 178.880 176.870 -0.136 0.000 1.078 37 L CA 0.696 55.453 54.840 -0.138 0.000 0.749 37 L CB -0.329 41.626 42.059 -0.175 0.000 0.901 37 L HN 0.149 nan 8.230 nan 0.000 0.433 38 N N -0.653 117.975 118.700 -0.119 0.000 2.166 38 N HA -0.143 4.970 4.740 0.621 0.000 0.186 38 N C 1.804 177.240 175.510 -0.123 0.000 1.019 38 N CA 1.813 54.801 53.050 -0.104 0.000 0.856 38 N CB -0.389 38.058 38.487 -0.066 0.000 0.993 38 N HN 0.288 nan 8.380 nan 0.000 0.426 39 T N 1.735 116.171 114.554 -0.197 0.000 2.746 39 T HA -0.070 4.652 4.350 0.621 0.000 0.267 39 T C 1.619 176.278 174.700 -0.069 0.000 1.039 39 T CA 0.911 62.913 62.100 -0.164 0.000 1.142 39 T CB -0.031 68.695 68.868 -0.237 0.000 0.866 39 T HN 0.198 nan 8.240 nan 0.000 0.444 40 E N 0.901 121.082 120.200 -0.032 0.000 2.077 40 E HA -0.045 4.678 4.350 0.621 0.000 0.193 40 E C 2.243 178.863 176.600 0.033 0.000 0.989 40 E CA 0.872 57.303 56.400 0.052 0.000 0.800 40 E CB -0.397 29.432 29.700 0.215 0.000 0.746 40 E HN 0.517 nan 8.360 nan 0.000 0.452 41 I N 0.922 121.479 120.570 -0.021 0.000 2.315 41 I HA -0.241 4.302 4.170 0.621 0.000 0.248 41 I C 2.444 178.551 176.117 -0.017 0.000 1.117 41 I CA 0.988 62.271 61.300 -0.027 0.000 1.404 41 I CB -0.270 37.691 38.000 -0.064 0.000 1.071 41 I HN -0.005 nan 8.210 nan 0.000 0.419 42 A N 0.554 123.359 122.820 -0.025 0.000 1.902 42 A HA -0.201 4.491 4.320 0.621 0.000 0.217 42 A C 2.231 179.811 177.584 -0.007 0.000 1.181 42 A CA 1.415 53.442 52.037 -0.017 0.000 0.623 42 A CB -0.736 18.250 19.000 -0.023 0.000 0.818 42 A HN 0.349 nan 8.150 nan 0.000 0.443 43 L N -0.241 120.979 121.223 -0.005 0.000 2.017 43 L HA -0.083 4.629 4.340 0.621 0.000 0.208 43 L C 2.342 179.217 176.870 0.008 0.000 1.073 43 L CA 1.617 56.458 54.840 0.001 0.000 0.745 43 L CB -0.508 41.552 42.059 0.002 0.000 0.894 43 L HN 0.407 nan 8.230 nan 0.000 0.432 44 L N -1.423 119.810 121.223 0.016 0.000 2.083 44 L HA -0.210 4.502 4.340 0.621 0.000 0.209 44 L C 2.447 179.325 176.870 0.013 0.000 1.083 44 L CA 1.352 56.204 54.840 0.021 0.000 0.752 44 L CB -0.631 41.450 42.059 0.037 0.000 0.899 44 L HN 0.217 nan 8.230 nan 0.000 0.433 45 S N -0.631 115.073 115.700 0.007 0.000 2.383 45 S HA -0.204 4.639 4.470 0.621 0.000 0.227 45 S C 1.862 176.466 174.600 0.008 0.000 1.026 45 S CA 1.322 59.525 58.200 0.004 0.000 0.981 45 S CB -0.129 63.070 63.200 -0.002 0.000 0.818 45 S HN 0.366 nan 8.310 nan 0.000 0.472 46 E N 1.653 121.858 120.200 0.008 0.000 2.072 46 E HA -0.073 4.650 4.350 0.621 0.000 0.191 46 E C 1.830 178.440 176.600 0.016 0.000 0.985 46 E CA 1.290 57.696 56.400 0.011 0.000 0.801 46 E CB -0.074 29.631 29.700 0.009 0.000 0.750 46 E HN 0.389 nan 8.360 nan 0.000 0.452 47 K N -0.284 120.124 120.400 0.013 0.000 2.097 47 K HA -0.029 4.664 4.320 0.621 0.000 0.205 47 K C 2.104 178.716 176.600 0.021 0.000 1.050 47 K CA 0.989 57.285 56.287 0.015 0.000 0.938 47 K CB -0.117 32.389 32.500 0.009 0.000 0.718 47 K HN 0.168 nan 8.250 nan 0.000 0.442 48 A N 1.608 124.439 122.820 0.018 0.000 1.930 48 A HA -0.166 4.526 4.320 0.621 0.000 0.217 48 A C 2.098 179.697 177.584 0.025 0.000 1.175 48 A CA 1.325 53.374 52.037 0.020 0.000 0.627 48 A CB -0.412 18.596 19.000 0.013 0.000 0.815 48 A HN 0.229 nan 8.150 nan 0.000 0.443 49 R N -0.042 120.472 120.500 0.023 0.000 2.081 49 R HA -0.163 4.550 4.340 0.621 0.000 0.235 49 R C 1.971 178.299 176.300 0.046 0.000 1.131 49 R CA 1.997 58.111 56.100 0.025 0.000 0.960 49 R CB -0.233 30.079 30.300 0.019 0.000 0.856 49 R HN 0.466 nan 8.270 nan 0.000 0.436 50 K N -0.125 120.313 120.400 0.064 0.000 2.057 50 K HA -0.036 4.656 4.320 0.621 0.000 0.206 50 K C 2.057 178.758 176.600 0.168 0.000 1.050 50 K CA 1.377 57.740 56.287 0.125 0.000 0.935 50 K CB -0.118 32.437 32.500 0.091 0.000 0.715 50 K HN 0.261 nan 8.250 nan 0.000 0.439 51 A N 1.180 124.054 122.820 0.091 0.000 1.902 51 A HA -0.230 4.462 4.320 0.621 0.000 0.217 51 A C 2.078 179.714 177.584 0.085 0.000 1.181 51 A CA 1.669 53.757 52.037 0.085 0.000 0.623 51 A CB -0.416 18.610 19.000 0.043 0.000 0.818 51 A HN 0.383 nan 8.150 nan 0.000 0.443 52 E N -0.320 119.913 120.200 0.054 0.000 2.106 52 E HA -0.223 4.500 4.350 0.621 0.000 0.192 52 E C 2.074 178.679 176.600 0.009 0.000 0.984 52 E CA 1.198 57.614 56.400 0.028 0.000 0.806 52 E CB -0.133 29.575 29.700 0.013 0.000 0.750 52 E HN 0.756 nan 8.360 nan 0.000 0.458 53 Q N -0.922 118.877 119.800 -0.002 0.000 2.364 53 Q HA -0.104 4.609 4.340 0.621 0.000 0.207 53 Q C 1.173 177.019 176.000 -0.258 0.000 0.970 53 Q CA 0.715 56.451 55.803 -0.113 0.000 0.888 53 Q CB 0.158 28.820 28.738 -0.127 0.000 0.951 53 Q HN 0.438 nan 8.270 nan 0.000 0.469 54 H N -1.481 117.589 119.070 -0.000 0.000 2.594 54 H HA 0.175 5.103 4.556 0.620 0.000 0.279 54 H C 0.850 176.178 175.328 0.000 0.000 1.042 54 H CA 0.593 56.641 56.048 -0.000 0.000 1.177 54 H CB 1.094 30.856 29.762 0.000 0.000 1.524 54 H HN 0.366 nan 8.280 nan 0.000 0.537 55 G N 2.108 110.947 108.800 0.065 0.000 2.249 55 G HA2 -0.246 4.086 3.960 0.621 0.000 0.273 55 G HA3 -0.246 4.086 3.960 0.621 0.000 0.273 55 G C 0.265 175.196 174.900 0.051 0.000 1.036 55 G CA 0.034 45.160 45.100 0.043 0.000 0.824 55 G HN 0.272 nan 8.290 nan 0.000 0.504 56 I N 1.776 122.385 120.570 0.065 0.000 2.206 56 I HA 0.133 4.676 4.170 0.621 0.000 0.292 56 I C 1.822 177.957 176.117 0.030 0.000 1.156 56 I CA -1.002 60.325 61.300 0.045 0.000 1.356 56 I CB -0.572 37.453 38.000 0.042 0.000 1.494 56 I HN 0.024 nan 8.210 nan 0.000 0.601 57 I N 2.730 123.315 120.570 0.024 0.000 2.208 57 I HA -0.299 4.244 4.170 0.621 0.000 0.245 57 I C 2.192 178.318 176.117 0.014 0.000 1.097 57 I CA 1.363 62.673 61.300 0.017 0.000 1.363 57 I CB -0.971 37.037 38.000 0.013 0.000 1.051 57 I HN 0.577 nan 8.210 nan 0.000 0.413 58 N N 1.057 119.765 118.700 0.013 0.000 2.331 58 N HA -0.166 4.946 4.740 0.621 0.000 0.180 58 N C 1.677 177.194 175.510 0.012 0.000 1.019 58 N CA 0.796 53.853 53.050 0.011 0.000 0.881 58 N CB 0.248 38.741 38.487 0.011 0.000 0.972 58 N HN 0.469 nan 8.380 nan 0.000 0.435 59 E N 0.132 120.339 120.200 0.013 0.000 2.158 59 E HA -0.113 4.609 4.350 0.621 0.000 0.191 59 E C 1.829 178.437 176.600 0.014 0.000 0.982 59 E CA 0.280 56.686 56.400 0.011 0.000 0.823 59 E CB 0.101 29.807 29.700 0.010 0.000 0.766 59 E HN 0.200 nan 8.360 nan 0.000 0.468 60 L N 0.656 121.889 121.223 0.016 0.000 2.072 60 L HA -0.014 4.699 4.340 0.621 0.000 0.205 60 L C 2.118 178.995 176.870 0.012 0.000 1.079 60 L CA 1.861 56.711 54.840 0.016 0.000 0.752 60 L CB -0.514 41.555 42.059 0.017 0.000 0.906 60 L HN -0.004 nan 8.230 nan 0.000 0.436 61 A N -1.030 121.797 122.820 0.010 0.000 1.930 61 A HA -0.108 4.585 4.320 0.621 0.000 0.217 61 A C 2.252 179.842 177.584 0.010 0.000 1.175 61 A CA 1.813 53.855 52.037 0.008 0.000 0.627 61 A CB -1.056 17.948 19.000 0.007 0.000 0.815 61 A HN 0.298 nan 8.150 nan 0.000 0.443 62 V N 0.078 119.999 119.914 0.012 0.000 2.295 62 V HA -0.262 4.230 4.120 0.621 0.000 0.246 62 V C 2.571 178.675 176.094 0.017 0.000 1.049 62 V CA 2.021 64.329 62.300 0.015 0.000 1.024 62 V CB -0.731 31.100 31.823 0.014 0.000 0.648 62 V HN 0.571 nan 8.190 nan 0.000 0.447 63 L N -0.526 120.707 121.223 0.015 0.000 2.056 63 L HA -0.129 4.584 4.340 0.621 0.000 0.207 63 L C 2.708 179.589 176.870 0.018 0.000 1.078 63 L CA 1.326 56.177 54.840 0.018 0.000 0.749 63 L CB -0.602 41.466 42.059 0.016 0.000 0.901 63 L HN 0.304 nan 8.230 nan 0.000 0.433 64 E N 0.139 120.346 120.200 0.012 0.000 2.150 64 E HA -0.156 4.567 4.350 0.621 0.000 0.193 64 E C 2.294 178.897 176.600 0.005 0.000 0.985 64 E CA 0.848 57.251 56.400 0.005 0.000 0.814 64 E CB -0.103 29.597 29.700 -0.001 0.000 0.752 64 E HN 0.457 nan 8.360 nan 0.000 0.466 65 R N 0.711 121.217 120.500 0.011 0.000 2.115 65 R HA -0.061 4.651 4.340 0.621 0.000 0.230 65 R C 2.387 178.708 176.300 0.034 0.000 1.111 65 R CA 1.042 57.151 56.100 0.015 0.000 0.976 65 R CB -0.105 30.207 30.300 0.020 0.000 0.870 65 R HN 0.029 nan 8.270 nan 0.000 0.445 66 K N 1.003 121.430 120.400 0.046 0.000 2.057 66 K HA -0.093 4.600 4.320 0.621 0.000 0.206 66 K C 1.981 178.636 176.600 0.091 0.000 1.050 66 K CA 1.105 57.443 56.287 0.084 0.000 0.935 66 K CB 0.018 32.563 32.500 0.075 0.000 0.715 66 K HN 0.075 nan 8.250 nan 0.000 0.439 67 I N 0.594 121.190 120.570 0.044 0.000 2.179 67 I HA -0.268 4.275 4.170 0.621 0.000 0.242 67 I C 2.109 178.213 176.117 -0.021 0.000 1.088 67 I CA 1.359 62.666 61.300 0.011 0.000 1.357 67 I CB -0.351 37.647 38.000 -0.002 0.000 1.051 67 I HN 0.201 nan 8.210 nan 0.000 0.409 68 T N 0.690 115.229 114.554 -0.024 0.000 2.759 68 T HA -0.177 4.546 4.350 0.621 0.000 0.269 68 T C 1.919 176.572 174.700 -0.078 0.000 1.042 68 T CA 1.276 63.339 62.100 -0.061 0.000 1.140 68 T CB -0.084 68.747 68.868 -0.062 0.000 0.864 68 T HN 0.158 nan 8.240 nan 0.000 0.455 69 M N 0.896 120.487 119.600 -0.014 0.000 2.156 69 M HA 0.127 4.980 4.480 0.621 0.000 0.264 69 M C 2.863 179.201 176.300 0.064 0.000 1.067 69 M CA 1.206 56.522 55.300 0.028 0.000 1.131 69 M CB -1.501 31.192 32.600 0.156 0.000 1.368 69 M HN 0.301 nan 8.290 nan 0.000 0.416 70 A N 0.422 123.230 122.820 -0.020 0.000 1.908 70 A HA -0.194 4.499 4.320 0.621 0.000 0.218 70 A C 2.261 179.702 177.584 -0.239 0.000 1.181 70 A CA 1.758 53.557 52.037 -0.396 0.000 0.627 70 A CB -0.616 18.081 19.000 -0.505 0.000 0.818 70 A HN 0.483 nan 8.150 nan 0.000 0.445 71 K N -0.428 119.881 120.400 -0.152 0.000 2.147 71 K HA -0.064 4.628 4.320 0.621 0.000 0.205 71 K C 2.177 178.688 176.600 -0.148 0.000 1.049 71 K CA 1.006 57.214 56.287 -0.131 0.000 0.936 71 K CB -0.291 32.145 32.500 -0.107 0.000 0.722 71 K HN 0.468 nan 8.250 nan 0.000 0.446 72 A N 0.261 122.963 122.820 -0.197 0.000 2.015 72 A HA -0.139 4.554 4.320 0.621 0.000 0.219 72 A C 1.587 178.962 177.584 -0.347 0.000 1.163 72 A CA 1.071 52.910 52.037 -0.330 0.000 0.646 72 A CB -0.528 18.166 19.000 -0.509 0.000 0.806 72 A HN 0.288 nan 8.150 nan 0.000 0.448 73 Y N -0.489 119.673 120.300 -0.231 0.000 2.516 73 Y HA 0.084 5.006 4.550 0.619 0.000 0.291 73 Y C 1.908 177.723 175.900 -0.141 0.000 1.131 73 Y CA 0.735 58.728 58.100 -0.179 0.000 1.281 73 Y CB -0.095 38.243 38.460 -0.202 0.000 1.013 73 Y HN 0.202 nan 8.280 nan 0.000 0.554 74 L N -0.788 120.414 121.223 -0.035 0.000 2.341 74 L HA -0.008 4.704 4.340 0.621 0.000 0.214 74 L C 0.572 177.429 176.870 -0.023 0.000 1.115 74 L CA 0.224 55.046 54.840 -0.031 0.000 0.820 74 L CB -0.096 41.932 42.059 -0.051 0.000 0.944 74 L HN 0.090 nan 8.230 nan 0.000 0.452 75 L N -0.316 120.880 121.223 -0.044 0.000 2.468 75 L HA 0.139 4.851 4.340 0.621 0.000 0.254 75 L C 0.254 177.135 176.870 0.017 0.000 1.171 75 L CA -0.298 54.546 54.840 0.006 0.000 0.809 75 L CB 0.228 42.302 42.059 0.024 0.000 1.155 75 L HN 0.017 nan 8.230 nan 0.000 0.473 76 N N 0.369 119.120 118.700 0.084 0.000 2.446 76 N HA 0.275 5.387 4.740 0.621 0.000 0.265 76 N C -2.115 173.486 175.510 0.152 0.000 0.975 76 N CA -2.163 50.929 53.050 0.071 0.000 0.928 76 N CB 1.860 40.375 38.487 0.046 0.000 1.160 76 N HN 0.133 nan 8.380 nan 0.000 0.495 77 P HA -0.170 nan 4.420 nan 0.000 0.217 77 P C 0.567 177.989 177.300 0.204 0.000 1.148 77 P CA 1.318 64.494 63.100 0.126 0.000 0.828 77 P CB 0.193 31.910 31.700 0.029 0.000 0.783 78 E N -0.908 119.365 120.200 0.122 0.000 2.472 78 E HA -0.138 4.585 4.350 0.621 0.000 0.200 78 E C 0.567 177.201 176.600 0.055 0.000 1.046 78 E CA 0.678 57.132 56.400 0.091 0.000 0.871 78 E CB -0.722 29.011 29.700 0.055 0.000 0.806 78 E HN 0.252 nan 8.360 nan 0.000 0.533 79 D N 0.029 120.441 120.400 0.020 0.000 2.340 79 D HA 0.039 5.051 4.640 0.621 0.000 0.220 79 D C -0.676 175.351 176.300 -0.456 0.000 1.039 79 D CA 0.403 54.277 54.000 -0.210 0.000 0.866 79 D CB 0.015 40.624 40.800 -0.319 0.000 0.913 79 D HN 0.253 nan 8.370 nan 0.000 0.523 80 Y N -0.030 120.288 120.300 0.030 0.000 2.393 80 Y HA 0.391 5.322 4.550 0.635 0.000 0.341 80 Y C 0.308 176.275 175.900 0.111 0.000 0.988 80 Y CA -0.814 57.314 58.100 0.048 0.000 1.078 80 Y CB 1.849 40.236 38.460 -0.122 0.000 1.203 80 Y HN -0.382 nan 8.280 nan 0.000 0.453 81 S N 4.376 120.280 115.700 0.340 0.000 2.478 81 S HA 0.444 5.286 4.470 0.621 0.000 0.312 81 S C -2.844 171.893 174.600 0.229 0.000 1.094 81 S CA -1.575 56.764 58.200 0.232 0.000 1.081 81 S CB 1.544 64.838 63.200 0.158 0.000 1.007 81 S HN 0.297 nan 8.310 nan 0.000 0.475 82 P HA 0.236 nan 4.420 nan 0.000 0.265 82 P C 1.032 178.405 177.300 0.122 0.000 1.193 82 P CA 1.047 64.241 63.100 0.156 0.000 0.765 82 P CB 0.430 32.225 31.700 0.158 0.000 0.823 83 G N 1.329 110.187 108.800 0.097 0.000 2.234 83 G HA2 -0.176 4.156 3.960 0.621 0.000 0.235 83 G HA3 -0.176 4.156 3.960 0.621 0.000 0.235 83 G C 0.141 175.061 174.900 0.034 0.000 0.997 83 G CA -0.316 44.822 45.100 0.063 0.000 0.623 83 G HN 0.497 nan 8.290 nan 0.000 0.514 84 E N 0.952 121.193 120.200 0.068 0.000 2.283 84 E HA 0.590 5.312 4.350 0.621 0.000 0.271 84 E C -0.262 176.314 176.600 -0.041 0.000 1.031 84 E CA 0.034 56.417 56.400 -0.028 0.000 0.868 84 E CB 1.303 30.968 29.700 -0.057 0.000 1.094 84 E HN 0.168 nan 8.360 nan 0.000 0.401 85 T N 2.300 116.729 114.554 -0.210 0.000 2.797 85 T HA 0.517 5.240 4.350 0.621 0.000 0.279 85 T C -0.821 173.721 174.700 -0.265 0.000 0.991 85 T CA -0.464 61.567 62.100 -0.114 0.000 0.979 85 T CB 0.286 69.100 68.868 -0.090 0.000 0.943 85 T HN 0.197 nan 8.240 nan 0.000 0.444 86 Y N 0.593 120.932 120.300 0.064 0.000 2.598 86 Y HA 0.588 5.515 4.550 0.629 0.000 0.340 86 Y C 0.534 176.475 175.900 0.068 0.000 1.038 86 Y CA -1.431 56.715 58.100 0.076 0.000 1.100 86 Y CB 1.362 39.892 38.460 0.117 0.000 1.281 86 Y HN 0.405 nan 8.280 nan 0.000 0.488 87 R N 0.855 121.476 120.500 0.202 0.000 2.357 87 R HA 0.564 5.277 4.340 0.621 0.000 0.296 87 R C -1.445 174.915 176.300 0.101 0.000 1.052 87 R CA -0.481 55.690 56.100 0.118 0.000 0.988 87 R CB 0.731 31.074 30.300 0.072 0.000 1.025 87 R HN 0.558 nan 8.270 nan 0.000 0.469 88 V N 4.649 124.596 119.914 0.056 0.000 2.432 88 V HA 0.040 4.532 4.120 0.621 0.000 0.271 88 V C 0.506 176.589 176.094 -0.018 0.000 1.046 88 V CA -0.274 62.016 62.300 -0.017 0.000 0.945 88 V CB 1.002 32.797 31.823 -0.046 0.000 0.992 88 V HN 0.818 nan 8.190 nan 0.000 0.471 89 E N 5.589 125.768 120.200 -0.035 0.000 2.568 89 E HA -0.128 4.594 4.350 0.621 0.000 0.262 89 E C 0.664 177.248 176.600 -0.027 0.000 0.961 89 E CA 0.336 56.720 56.400 -0.027 0.000 0.945 89 E CB 0.095 29.770 29.700 -0.042 0.000 0.924 89 E HN 0.746 nan 8.360 nan 0.000 0.467 90 N N 1.654 120.345 118.700 -0.015 0.000 2.708 90 N HA -0.191 4.921 4.740 0.621 0.000 0.251 90 N C -0.576 174.928 175.510 -0.009 0.000 1.123 90 N CA 1.598 54.640 53.050 -0.012 0.000 0.739 90 N CB -1.606 36.870 38.487 -0.018 0.000 1.113 90 N HN 0.725 nan 8.380 nan 0.000 0.561 91 T N -4.013 110.538 114.554 -0.005 0.000 2.804 91 T HA 0.601 5.323 4.350 0.621 0.000 0.290 91 T C 0.352 175.059 174.700 0.011 0.000 1.099 91 T CA -0.684 61.417 62.100 0.001 0.000 1.011 91 T CB 1.811 70.678 68.868 -0.001 0.000 1.291 91 T HN -0.046 nan 8.240 nan 0.000 0.523 92 E N 0.156 120.365 120.200 0.016 0.000 2.499 92 E HA 0.249 4.972 4.350 0.621 0.000 0.199 92 E C -0.738 175.881 176.600 0.031 0.000 1.016 92 E CA -0.392 56.021 56.400 0.021 0.000 0.933 92 E CB 0.290 30.000 29.700 0.018 0.000 1.050 92 E HN 0.487 nan 8.360 nan 0.000 0.462 93 D N 1.264 121.686 120.400 0.038 0.000 2.294 93 D HA 0.218 5.230 4.640 0.621 0.000 0.250 93 D C -0.075 176.270 176.300 0.076 0.000 1.058 93 D CA -0.074 53.960 54.000 0.058 0.000 0.950 93 D CB 0.989 41.827 40.800 0.065 0.000 1.158 93 D HN -0.053 nan 8.370 nan 0.000 0.453 94 E N 0.164 120.421 120.200 0.094 0.000 2.222 94 E HA 0.443 5.166 4.350 0.621 0.000 0.267 94 E C -1.190 175.505 176.600 0.158 0.000 0.884 94 E CA -0.777 55.689 56.400 0.109 0.000 0.764 94 E CB 2.185 31.921 29.700 0.060 0.000 1.169 94 E HN 0.246 nan 8.360 nan 0.000 0.413 95 F N 1.588 121.531 119.950 -0.012 0.000 2.507 95 F HA 0.326 5.214 4.527 0.602 0.000 0.328 95 F C -0.701 175.043 175.800 -0.093 0.000 1.136 95 F CA -0.372 57.582 58.000 -0.077 0.000 0.930 95 F CB 1.631 40.600 39.000 -0.052 0.000 1.166 95 F HN 0.199 nan 8.300 nan 0.000 0.436 96 T N 7.228 121.334 114.554 -0.746 0.000 2.767 96 T HA 0.469 5.191 4.350 0.621 0.000 0.288 96 T C 0.214 174.451 174.700 -0.771 0.000 0.963 96 T CA -0.355 61.358 62.100 -0.644 0.000 1.019 96 T CB 0.719 69.088 68.868 -0.832 0.000 0.923 96 T HN 0.372 nan 8.240 nan 0.000 0.468 97 I N 2.539 122.975 120.570 -0.223 0.000 2.441 97 I HA 0.105 4.648 4.170 0.621 0.000 0.287 97 I C 1.178 177.268 176.117 -0.044 0.000 1.049 97 I CA -0.052 61.190 61.300 -0.098 0.000 1.381 97 I CB 1.392 39.475 38.000 0.138 0.000 1.409 97 I HN 0.678 nan 8.210 nan 0.000 0.523 98 S N 4.875 120.569 115.700 -0.010 0.000 2.412 98 S HA 0.119 4.962 4.470 0.621 0.000 0.223 98 S C -0.360 174.409 174.600 0.281 0.000 1.048 98 S CA 0.475 58.770 58.200 0.158 0.000 0.954 98 S CB 0.275 63.617 63.200 0.237 0.000 0.840 98 S HN 0.686 nan 8.310 nan 0.000 0.503 99 Y N -1.260 119.151 120.300 0.185 0.000 2.713 99 Y HA 0.685 5.600 4.550 0.608 0.000 0.335 99 Y C -1.840 174.203 175.900 0.238 0.000 1.222 99 Y CA -1.625 56.579 58.100 0.173 0.000 1.061 99 Y CB 0.490 39.023 38.460 0.121 0.000 1.314 99 Y HN -0.141 nan 8.280 nan 0.000 0.453 100 L N 2.271 123.707 121.223 0.354 0.000 2.334 100 L HA 0.629 5.341 4.340 0.621 0.000 0.273 100 L C -0.946 176.164 176.870 0.399 0.000 1.013 100 L CA -0.854 54.146 54.840 0.268 0.000 0.816 100 L CB 1.893 44.052 42.059 0.166 0.000 1.278 100 L HN 0.737 nan 8.230 nan 0.000 0.431 101 N N 0.827 119.756 118.700 0.382 0.000 2.542 101 N HA 0.540 5.652 4.740 0.621 0.000 0.288 101 N C -0.089 175.602 175.510 0.301 0.000 1.115 101 N CA 0.767 54.037 53.050 0.367 0.000 0.924 101 N CB 1.789 40.559 38.487 0.472 0.000 1.526 101 N HN 0.847 nan 8.380 nan 0.000 0.515 102 G N 1.307 110.218 108.800 0.185 0.000 2.583 102 G HA2 -0.286 4.047 3.960 0.621 0.000 0.292 102 G HA3 -0.286 4.047 3.960 0.621 0.000 0.292 102 G C 0.638 175.511 174.900 -0.046 0.000 1.203 102 G CA 0.723 45.890 45.100 0.113 0.000 0.987 102 G HN 1.384 nan 8.290 nan 0.000 0.554 103 V N -2.165 117.614 119.914 -0.224 0.000 3.421 103 V HA 0.710 5.202 4.120 0.621 0.000 0.316 103 V C 0.509 176.183 176.094 -0.699 0.000 1.347 103 V CA 0.209 62.172 62.300 -0.562 0.000 1.183 103 V CB -0.841 30.391 31.823 -0.985 0.000 1.092 103 V HN 0.574 nan 8.190 nan 0.000 0.433 104 F N 1.137 120.962 119.950 -0.207 0.000 2.507 104 F HA 0.857 5.978 4.527 0.990 0.000 0.327 104 F C 0.505 176.157 175.800 -0.248 0.000 1.068 104 F CA -0.518 57.312 58.000 -0.283 0.000 0.965 104 F CB 1.805 40.615 39.000 -0.317 0.000 1.192 104 F HN 0.082 nan 8.300 nan 0.000 0.476 105 A N 2.047 124.771 122.820 -0.159 0.000 2.287 105 A HA 0.583 5.275 4.320 0.621 0.000 0.317 105 A C -1.807 175.712 177.584 -0.109 0.000 1.220 105 A CA -0.494 51.489 52.037 -0.089 0.000 0.835 105 A CB 0.176 19.119 19.000 -0.096 0.000 1.180 105 A HN 0.766 nan 8.150 nan 0.000 0.500 106 W N 2.137 123.316 121.300 -0.201 0.000 2.390 106 W HA 0.582 5.037 4.660 -0.343 0.000 0.312 106 W C 0.723 177.125 176.519 -0.195 0.000 1.123 106 W CA 1.222 58.400 57.345 -0.279 0.000 1.202 106 W CB 2.018 30.920 29.460 -0.929 0.000 1.251 106 W HN 1.131 nan 8.180 nan 0.000 0.511 107 G N 1.579 110.449 108.800 0.117 0.000 2.474 107 G HA2 0.488 4.821 3.960 0.621 0.000 0.234 107 G HA3 0.488 4.821 3.960 0.621 0.000 0.234 107 G C -2.050 172.655 174.900 -0.325 0.000 1.204 107 G CA -0.651 44.249 45.100 -0.333 0.000 0.939 107 G HN 0.628 nan 8.290 nan 0.000 0.491 108 Y N -0.983 118.839 120.300 -0.796 0.000 2.581 108 Y HA 0.844 5.762 4.550 0.614 0.000 0.337 108 Y C -0.290 175.423 175.900 -0.313 0.000 1.108 108 Y CA -1.585 56.311 58.100 -0.341 0.000 1.033 108 Y CB 0.970 39.350 38.460 -0.134 0.000 1.318 108 Y HN 0.580 nan 8.280 nan 0.000 0.459 109 R N 0.667 121.260 120.500 0.155 0.000 2.441 109 R HA 0.250 4.963 4.340 0.621 0.000 0.284 109 R C 0.934 177.357 176.300 0.204 0.000 1.070 109 R CA 0.276 56.481 56.100 0.176 0.000 1.047 109 R CB 1.170 31.599 30.300 0.215 0.000 1.016 109 R HN 1.008 nan 8.270 nan 0.000 0.477 110 T N -2.366 112.268 114.554 0.134 0.000 2.929 110 T HA -0.157 4.566 4.350 0.621 0.000 0.271 110 T C 1.644 176.423 174.700 0.131 0.000 1.085 110 T CA 1.430 63.627 62.100 0.162 0.000 1.125 110 T CB -0.110 68.815 68.868 0.096 0.000 0.874 110 T HN 0.595 nan 8.240 nan 0.000 0.494 111 S N 1.334 117.101 115.700 0.112 0.000 2.562 111 S HA 0.145 4.987 4.470 0.621 0.000 0.221 111 S C 1.137 175.786 174.600 0.083 0.000 0.975 111 S CA 0.045 58.295 58.200 0.083 0.000 0.918 111 S CB -0.273 62.968 63.200 0.069 0.000 0.772 111 S HN 0.699 nan 8.310 nan 0.000 0.531 112 S N 0.404 116.171 115.700 0.112 0.000 2.512 112 S HA 0.385 5.228 4.470 0.621 0.000 0.161 112 S C -2.197 172.468 174.600 0.108 0.000 1.383 112 S CA -0.842 57.413 58.200 0.092 0.000 1.248 112 S CB 1.137 64.393 63.200 0.093 0.000 1.488 112 S HN 0.197 nan 8.310 nan 0.000 0.382 113 P HA -0.133 nan 4.420 nan 0.000 0.231 113 P C 1.103 178.274 177.300 -0.214 0.000 1.158 113 P CA 0.927 63.977 63.100 -0.085 0.000 0.763 113 P CB 0.100 31.724 31.700 -0.127 0.000 0.805 114 Q N -0.379 119.373 119.800 -0.079 0.000 2.360 114 Q HA 0.026 4.739 4.340 0.621 0.000 0.202 114 Q C 0.200 176.193 176.000 -0.012 0.000 0.915 114 Q CA 0.504 56.267 55.803 -0.066 0.000 0.943 114 Q CB -0.216 28.502 28.738 -0.033 0.000 1.064 114 Q HN 0.385 nan 8.270 nan 0.000 0.511 115 Q N 1.535 121.356 119.800 0.035 0.000 2.413 115 Q HA 0.332 5.044 4.340 0.621 0.000 0.258 115 Q C -1.251 174.841 176.000 0.153 0.000 1.037 115 Q CA -0.218 55.638 55.803 0.088 0.000 0.764 115 Q CB 1.773 30.567 28.738 0.094 0.000 1.217 115 Q HN 0.236 nan 8.270 nan 0.000 0.490 116 E N 3.376 123.676 120.200 0.167 0.000 2.289 116 E HA 0.107 4.830 4.350 0.621 0.000 0.278 116 E C -0.760 176.022 176.600 0.305 0.000 1.032 116 E CA 0.049 56.602 56.400 0.254 0.000 0.854 116 E CB 0.690 30.547 29.700 0.261 0.000 1.046 116 E HN 0.614 nan 8.360 nan 0.000 0.409 117 E N 2.123 122.506 120.200 0.306 0.000 2.458 117 E HA 0.721 5.444 4.350 0.621 0.000 0.278 117 E C -1.717 174.798 176.600 -0.143 0.000 1.004 117 E CA -1.314 55.174 56.400 0.148 0.000 0.823 117 E CB 1.214 30.985 29.700 0.119 0.000 1.396 117 E HN 0.375 nan 8.360 nan 0.000 0.463 118 A N 1.341 123.771 122.820 -0.649 0.000 2.342 118 A HA 0.729 5.421 4.320 0.621 0.000 0.323 118 A C -1.076 176.185 177.584 -0.539 0.000 1.125 118 A CA -0.726 50.690 52.037 -1.034 0.000 0.785 118 A CB 0.598 18.321 19.000 -2.130 0.000 1.221 118 A HN 0.498 nan 8.150 nan 0.000 0.463 119 L N 2.572 123.532 121.223 -0.439 0.000 2.370 119 L HA 0.482 5.195 4.340 0.621 0.000 0.266 119 L C -2.564 174.155 176.870 -0.251 0.000 1.002 119 L CA -2.332 52.287 54.840 -0.368 0.000 0.818 119 L CB 2.842 44.455 42.059 -0.744 0.000 1.325 119 L HN 0.418 nan 8.230 nan 0.000 0.418 120 P HA 0.112 nan 4.420 nan 0.000 0.271 120 P C 0.975 177.921 177.300 -0.590 0.000 1.216 120 P CA -0.280 62.421 63.100 -0.666 0.000 0.776 120 P CB 0.541 31.910 31.700 -0.552 0.000 0.881 121 I N 0.313 120.470 120.570 -0.689 0.000 2.700 121 I HA -0.208 4.334 4.170 0.621 0.000 0.261 121 I C 1.376 177.123 176.117 -0.616 0.000 1.219 121 I CA 1.625 62.438 61.300 -0.812 0.000 1.463 121 I CB -0.955 36.370 38.000 -1.126 0.000 1.092 121 I HN 0.192 nan 8.210 nan 0.000 0.452 122 S N 1.771 117.209 115.700 -0.436 0.000 2.507 122 S HA -0.056 4.786 4.470 0.621 0.000 0.235 122 S C 1.722 176.200 174.600 -0.204 0.000 0.988 122 S CA 0.759 58.801 58.200 -0.263 0.000 0.944 122 S CB -0.739 62.328 63.200 -0.222 0.000 0.762 122 S HN 0.599 nan 8.310 nan 0.000 0.526 123 V N -1.634 118.126 119.914 -0.256 0.000 3.647 123 V HA 0.468 4.961 4.120 0.621 0.000 0.279 123 V C 0.211 176.202 176.094 -0.172 0.000 1.314 123 V CA -0.337 61.847 62.300 -0.194 0.000 1.125 123 V CB -0.750 30.946 31.823 -0.212 0.000 0.907 123 V HN 0.411 nan 8.190 nan 0.000 0.434 124 L N 2.518 123.619 121.223 -0.203 0.000 2.260 124 L HA 0.571 5.283 4.340 0.621 0.000 0.289 124 L C -0.300 176.628 176.870 0.096 0.000 1.057 124 L CA -0.100 54.672 54.840 -0.113 0.000 0.811 124 L CB 1.217 43.048 42.059 -0.380 0.000 1.184 124 L HN 0.254 nan 8.230 nan 0.000 0.429 125 Q N 2.928 122.833 119.800 0.176 0.000 2.282 125 Q HA 0.360 5.073 4.340 0.621 0.000 0.260 125 Q C -0.544 175.624 176.000 0.279 0.000 0.964 125 Q CA -0.560 55.357 55.803 0.189 0.000 0.880 125 Q CB 2.257 31.051 28.738 0.093 0.000 1.286 125 Q HN 0.493 nan 8.270 nan 0.000 0.445 126 E N 1.885 122.222 120.200 0.227 0.000 2.413 126 E HA 0.020 4.743 4.350 0.621 0.000 0.263 126 E C -0.154 176.461 176.600 0.024 0.000 1.015 126 E CA -0.079 56.382 56.400 0.102 0.000 0.916 126 E CB 0.743 30.466 29.700 0.037 0.000 0.947 126 E HN 0.075 nan 8.360 nan 0.000 0.440 127 K N 2.602 122.973 120.400 -0.049 0.000 2.440 127 K HA -0.017 4.675 4.320 0.621 0.000 0.270 127 K C 0.182 176.767 176.600 -0.025 0.000 0.980 127 K CA 0.588 56.854 56.287 -0.036 0.000 0.953 127 K CB 0.563 33.021 32.500 -0.070 0.000 0.925 127 K HN 0.571 nan 8.250 nan 0.000 0.497 128 E N 0.000 120.192 120.200 -0.013 0.000 2.725 128 E HA 0.000 4.722 4.350 0.621 0.000 0.291 128 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 128 E CB 0.000 29.698 29.700 -0.002 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440