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 1m5q_1_Q DATA FIRST_RESID 12 DATA SEQUENCE FVAELNNLLG REVQVVLSNG EVYKGVLHAV DNQLNIVLAN ASNKAGEKFN DATA SEQUENCE RVFIXYRYIV HIDSTERRID XREFAKQAEK IFPGXVKYIE ETNVVLIGDK DATA SEQUENCE VRVSEIGVEG VGPVAERAKR LFEEFLK 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 12 F HA 0.000 nan 4.527 nan 0.000 0.279 12 F C 0.000 175.800 175.800 0.001 0.000 0.967 12 F CA 0.000 58.001 58.000 0.001 0.000 1.383 12 F CB 0.000 39.006 39.000 0.010 0.000 1.145 13 V N 0.872 120.844 119.914 0.096 0.000 2.332 13 V HA -0.299 3.824 4.120 0.004 0.000 0.248 13 V C 2.707 178.853 176.094 0.087 0.000 1.055 13 V CA 2.674 65.023 62.300 0.082 0.000 1.038 13 V CB -0.889 30.936 31.823 0.003 0.000 0.651 13 V HN 0.651 nan 8.190 nan 0.000 0.450 14 A N -0.002 122.860 122.820 0.070 0.000 1.865 14 A HA -0.275 4.048 4.320 0.004 0.000 0.217 14 A C 2.140 179.761 177.584 0.063 0.000 1.191 14 A CA 2.190 54.258 52.037 0.050 0.000 0.623 14 A CB -0.570 18.450 19.000 0.033 0.000 0.826 14 A HN 0.568 nan 8.150 nan 0.000 0.444 15 E N 0.057 120.314 120.200 0.095 0.000 2.077 15 E HA -0.103 4.249 4.350 0.004 0.000 0.193 15 E C 1.940 178.577 176.600 0.062 0.000 0.989 15 E CA 1.114 57.559 56.400 0.075 0.000 0.800 15 E CB -0.310 29.438 29.700 0.080 0.000 0.746 15 E HN 0.625 nan 8.360 nan 0.000 0.452 16 L N 0.530 121.811 121.223 0.098 0.000 2.093 16 L HA -0.150 4.192 4.340 0.004 0.000 0.208 16 L C 1.783 178.688 176.870 0.057 0.000 1.085 16 L CA 0.986 55.871 54.840 0.076 0.000 0.755 16 L CB -0.390 41.745 42.059 0.127 0.000 0.904 16 L HN 0.153 nan 8.230 nan 0.000 0.435 17 N N 0.155 118.890 118.700 0.057 0.000 2.289 17 N HA -0.215 4.528 4.740 0.004 0.000 0.184 17 N C 1.615 177.146 175.510 0.035 0.000 1.016 17 N CA 0.920 53.993 53.050 0.040 0.000 0.872 17 N CB -0.224 38.284 38.487 0.035 0.000 0.973 17 N HN 0.306 nan 8.380 nan 0.000 0.433 18 N N 0.404 119.125 118.700 0.036 0.000 2.459 18 N HA -0.060 4.682 4.740 0.004 0.000 0.181 18 N C 0.548 176.077 175.510 0.033 0.000 1.046 18 N CA 0.501 53.572 53.050 0.036 0.000 0.904 18 N CB 0.153 38.662 38.487 0.038 0.000 0.964 18 N HN 0.285 nan 8.380 nan 0.000 0.444 19 L N 1.109 122.349 121.223 0.028 0.000 2.667 19 L HA 0.286 4.628 4.340 0.004 0.000 0.232 19 L C 0.261 177.147 176.870 0.027 0.000 1.138 19 L CA -0.246 54.608 54.840 0.024 0.000 0.921 19 L CB 0.166 42.234 42.059 0.015 0.000 1.180 19 L HN 0.063 nan 8.230 nan 0.000 0.487 20 L N 0.868 122.106 121.223 0.026 0.000 2.540 20 L HA 0.092 4.434 4.340 0.004 0.000 0.276 20 L C 1.435 178.320 176.870 0.025 0.000 1.212 20 L CA 0.944 55.795 54.840 0.019 0.000 0.893 20 L CB 0.253 42.313 42.059 0.003 0.000 1.138 20 L HN 0.423 nan 8.230 nan 0.000 0.491 21 G N 1.916 110.736 108.800 0.035 0.000 2.199 21 G HA2 -0.203 3.760 3.960 0.004 0.000 0.254 21 G HA3 -0.203 3.760 3.960 0.004 0.000 0.254 21 G C 0.309 175.232 174.900 0.039 0.000 0.982 21 G CA -0.390 44.736 45.100 0.042 0.000 0.632 21 G HN 0.470 nan 8.290 nan 0.000 0.529 22 R N 0.664 121.184 120.500 0.034 0.000 2.758 22 R HA 0.633 4.976 4.340 0.004 0.000 0.265 22 R C 0.096 176.413 176.300 0.029 0.000 1.016 22 R CA -1.021 55.096 56.100 0.027 0.000 1.040 22 R CB 0.588 30.900 30.300 0.020 0.000 1.152 22 R HN 0.475 nan 8.270 nan 0.000 0.503 23 E N 1.065 121.279 120.200 0.023 0.000 2.313 23 E HA 0.318 4.671 4.350 0.004 0.000 0.276 23 E C -0.615 175.997 176.600 0.021 0.000 1.031 23 E CA -0.542 55.873 56.400 0.024 0.000 0.857 23 E CB 0.818 30.529 29.700 0.019 0.000 1.040 23 E HN 0.396 nan 8.360 nan 0.000 0.408 24 V N 1.045 120.975 119.914 0.027 0.000 3.159 24 V HA 0.501 4.624 4.120 0.004 0.000 0.308 24 V C -1.148 174.966 176.094 0.032 0.000 1.190 24 V CA -1.075 61.239 62.300 0.023 0.000 1.037 24 V CB 1.660 33.496 31.823 0.023 0.000 1.060 24 V HN 0.813 nan 8.190 nan 0.000 0.437 25 Q N 1.238 121.055 119.800 0.028 0.000 2.316 25 Q HA 0.771 5.113 4.340 0.004 0.000 0.264 25 Q C -1.939 174.073 176.000 0.019 0.000 0.987 25 Q CA -0.711 55.111 55.803 0.031 0.000 0.852 25 Q CB 2.318 31.071 28.738 0.026 0.000 1.287 25 Q HN 0.810 nan 8.270 nan 0.000 0.448 26 V N 4.406 124.339 119.914 0.032 0.000 2.378 26 V HA 0.347 4.469 4.120 0.004 0.000 0.288 26 V C -0.455 175.620 176.094 -0.032 0.000 1.016 26 V CA -0.774 61.528 62.300 0.004 0.000 0.840 26 V CB 1.615 33.473 31.823 0.059 0.000 0.994 26 V HN 0.667 nan 8.190 nan 0.000 0.431 27 V N 6.820 126.610 119.914 -0.207 0.000 2.407 27 V HA 0.430 4.553 4.120 0.004 0.000 0.278 27 V C 0.093 176.125 176.094 -0.102 0.000 1.037 27 V CA -0.320 61.852 62.300 -0.214 0.000 0.900 27 V CB 1.363 32.872 31.823 -0.523 0.000 0.983 27 V HN 0.621 nan 8.190 nan 0.000 0.459 28 L N 3.840 125.075 121.223 0.019 0.000 2.344 28 L HA 0.399 4.741 4.340 0.004 0.000 0.272 28 L C 1.530 178.457 176.870 0.094 0.000 1.035 28 L CA -0.368 54.521 54.840 0.081 0.000 0.807 28 L CB 1.772 43.900 42.059 0.115 0.000 1.237 28 L HN 0.761 nan 8.230 nan 0.000 0.442 29 S N -0.254 115.539 115.700 0.154 0.000 2.507 29 S HA -0.133 4.340 4.470 0.004 0.000 0.235 29 S C 1.150 175.834 174.600 0.140 0.000 0.988 29 S CA 0.850 59.141 58.200 0.152 0.000 0.944 29 S CB -0.515 62.789 63.200 0.174 0.000 0.762 29 S HN 0.857 nan 8.310 nan 0.000 0.526 30 N N 1.216 119.989 118.700 0.120 0.000 2.398 30 N HA 0.209 4.952 4.740 0.004 0.000 0.188 30 N C 1.267 176.808 175.510 0.051 0.000 1.122 30 N CA 0.745 53.835 53.050 0.066 0.000 0.866 30 N CB -0.450 38.040 38.487 0.005 0.000 0.970 30 N HN 0.602 nan 8.380 nan 0.000 0.462 31 G N -0.491 108.343 108.800 0.057 0.000 2.213 31 G HA2 -0.264 3.698 3.960 0.004 0.000 0.236 31 G HA3 -0.264 3.698 3.960 0.004 0.000 0.236 31 G C -0.257 174.659 174.900 0.028 0.000 0.991 31 G CA 0.029 45.154 45.100 0.040 0.000 0.629 31 G HN 0.480 nan 8.290 nan 0.000 0.517 32 E N -0.255 119.973 120.200 0.045 0.000 2.374 32 E HA 0.513 4.866 4.350 0.004 0.000 0.260 32 E C -0.388 176.224 176.600 0.019 0.000 1.101 32 E CA -0.092 56.325 56.400 0.029 0.000 0.907 32 E CB 1.953 31.739 29.700 0.144 0.000 1.014 32 E HN 0.194 nan 8.360 nan 0.000 0.427 33 V N 2.662 122.514 119.914 -0.102 0.000 2.524 33 V HA 0.210 4.333 4.120 0.004 0.000 0.297 33 V C -1.411 174.526 176.094 -0.261 0.000 1.035 33 V CA -0.785 61.463 62.300 -0.086 0.000 0.867 33 V CB 0.590 32.369 31.823 -0.074 0.000 1.004 33 V HN 0.548 nan 8.190 nan 0.000 0.426 34 Y N 3.021 123.318 120.300 -0.006 0.000 2.360 34 Y HA 0.617 5.168 4.550 0.002 0.000 0.337 34 Y C 0.275 176.179 175.900 0.007 0.000 1.039 34 Y CA -0.431 57.676 58.100 0.011 0.000 1.109 34 Y CB 1.955 40.415 38.460 0.001 0.000 1.201 34 Y HN 0.489 nan 8.280 nan 0.000 0.458 35 K N 2.022 122.482 120.400 0.099 0.000 2.292 35 K HA 0.802 5.124 4.320 0.004 0.000 0.257 35 K C -0.559 176.094 176.600 0.089 0.000 0.940 35 K CA -0.449 55.879 56.287 0.068 0.000 0.811 35 K CB 1.412 33.924 32.500 0.020 0.000 1.120 35 K HN 0.904 nan 8.250 nan 0.000 0.428 36 G N 0.922 109.765 108.800 0.071 0.000 2.430 36 G HA2 0.222 4.184 3.960 0.004 0.000 0.300 36 G HA3 0.222 4.184 3.960 0.004 0.000 0.300 36 G C -1.616 173.313 174.900 0.047 0.000 1.330 36 G CA -0.792 44.344 45.100 0.061 0.000 0.813 36 G HN 0.384 nan 8.290 nan 0.000 0.487 37 V N 0.832 120.771 119.914 0.042 0.000 2.555 37 V HA 0.315 4.438 4.120 0.004 0.000 0.286 37 V C 0.489 176.622 176.094 0.066 0.000 1.044 37 V CA -0.384 61.946 62.300 0.050 0.000 1.026 37 V CB 1.212 33.068 31.823 0.054 0.000 0.981 37 V HN 0.675 nan 8.190 nan 0.000 0.480 38 L N 5.023 126.285 121.223 0.065 0.000 2.456 38 L HA 0.222 4.565 4.340 0.004 0.000 0.277 38 L C 0.811 177.744 176.870 0.104 0.000 1.124 38 L CA 0.618 55.501 54.840 0.072 0.000 0.880 38 L CB 0.098 42.187 42.059 0.051 0.000 1.192 38 L HN 0.741 nan 8.230 nan 0.000 0.463 39 H N 4.159 123.231 119.070 0.003 0.000 2.604 39 H HA 0.659 5.217 4.556 0.004 0.000 0.273 39 H C -0.218 175.126 175.328 0.027 0.000 0.971 39 H CA 0.527 56.580 56.048 0.007 0.000 1.249 39 H CB 0.636 30.386 29.762 -0.019 0.000 1.449 39 H HN 0.678 nan 8.280 nan 0.000 0.512 40 A N 0.065 122.896 122.820 0.019 0.000 2.577 40 A HA 0.579 4.902 4.320 0.004 0.000 0.297 40 A C -1.862 175.757 177.584 0.057 0.000 1.060 40 A CA -0.400 51.635 52.037 -0.003 0.000 0.697 40 A CB 1.190 20.215 19.000 0.042 0.000 1.281 40 A HN 0.073 nan 8.150 nan 0.000 0.402 41 V N 2.552 122.494 119.914 0.047 0.000 2.733 41 V HA 0.591 4.714 4.120 0.004 0.000 0.306 41 V C -1.156 174.966 176.094 0.047 0.000 1.084 41 V CA -0.613 61.726 62.300 0.064 0.000 0.905 41 V CB 2.023 33.887 31.823 0.069 0.000 1.010 41 V HN 1.143 nan 8.190 nan 0.000 0.424 42 D N 2.207 122.634 120.400 0.046 0.000 2.506 42 D HA 0.343 4.986 4.640 0.004 0.000 0.254 42 D C 0.644 176.936 176.300 -0.013 0.000 1.089 42 D CA -0.864 53.149 54.000 0.021 0.000 1.050 42 D CB 0.616 41.434 40.800 0.029 0.000 1.221 42 D HN 0.145 nan 8.370 nan 0.000 0.589 43 N N -0.476 118.203 118.700 -0.035 0.000 2.205 43 N HA -0.152 4.590 4.740 0.004 0.000 0.186 43 N C 1.197 176.623 175.510 -0.139 0.000 1.015 43 N CA 1.099 54.105 53.050 -0.072 0.000 0.862 43 N CB -0.205 38.242 38.487 -0.066 0.000 0.986 43 N HN 0.529 nan 8.380 nan 0.000 0.429 44 Q N 0.005 119.703 119.800 -0.170 0.000 2.444 44 Q HA 0.134 4.476 4.340 0.004 0.000 0.206 44 Q C -0.264 175.511 176.000 -0.376 0.000 0.948 44 Q CA -0.167 55.410 55.803 -0.378 0.000 0.946 44 Q CB 0.430 28.902 28.738 -0.442 0.000 1.027 44 Q HN 0.056 nan 8.270 nan 0.000 0.513 45 L N 0.876 122.021 121.223 -0.130 0.000 3.898 45 L HA -0.204 4.138 4.340 0.004 0.000 0.407 45 L C -0.714 176.235 176.870 0.131 0.000 1.207 45 L CA 0.616 55.458 54.840 0.003 0.000 0.931 45 L CB -2.431 39.614 42.059 -0.022 0.000 2.014 45 L HN 0.348 nan 8.230 nan 0.000 0.858 46 N N 0.523 119.315 118.700 0.152 0.000 2.503 46 N HA 0.510 5.252 4.740 0.004 0.000 0.267 46 N C 0.315 175.919 175.510 0.157 0.000 1.214 46 N CA -0.144 53.037 53.050 0.219 0.000 0.959 46 N CB 1.400 40.015 38.487 0.214 0.000 1.142 46 N HN 0.131 nan 8.380 nan 0.000 0.455 47 I N 1.353 122.011 120.570 0.147 0.000 2.582 47 I HA 0.285 4.457 4.170 0.004 0.000 0.292 47 I C -0.508 175.667 176.117 0.097 0.000 1.066 47 I CA -0.698 60.670 61.300 0.113 0.000 1.053 47 I CB 1.931 39.987 38.000 0.093 0.000 1.241 47 I HN 0.030 nan 8.210 nan 0.000 0.421 48 V N 6.541 126.511 119.914 0.094 0.000 2.378 48 V HA 0.452 4.575 4.120 0.004 0.000 0.288 48 V C 0.087 176.178 176.094 -0.005 0.000 1.016 48 V CA -0.557 61.757 62.300 0.024 0.000 0.840 48 V CB 1.938 33.860 31.823 0.164 0.000 0.994 48 V HN 0.426 nan 8.190 nan 0.000 0.431 49 L N 4.154 125.302 121.223 -0.126 0.000 2.325 49 L HA 0.816 5.158 4.340 0.004 0.000 0.279 49 L C 0.471 177.256 176.870 -0.141 0.000 1.054 49 L CA -0.415 54.384 54.840 -0.069 0.000 0.804 49 L CB 1.682 43.717 42.059 -0.040 0.000 1.200 49 L HN 0.708 nan 8.230 nan 0.000 0.436 50 A N 2.272 125.051 122.820 -0.069 0.000 2.312 50 A HA 0.433 4.755 4.320 0.004 0.000 0.326 50 A C 0.089 177.649 177.584 -0.040 0.000 1.172 50 A CA -0.640 51.324 52.037 -0.120 0.000 0.821 50 A CB 0.429 19.374 19.000 -0.092 0.000 1.166 50 A HN 0.875 nan 8.150 nan 0.000 0.493 51 N N -0.541 118.136 118.700 -0.039 0.000 2.678 51 N HA -0.195 4.547 4.740 0.004 0.000 0.268 51 N C 0.106 175.640 175.510 0.040 0.000 1.010 51 N CA 1.124 54.175 53.050 0.002 0.000 0.784 51 N CB -1.206 37.278 38.487 -0.005 0.000 0.905 51 N HN 1.077 nan 8.380 nan 0.000 0.552 52 A N 0.196 123.073 122.820 0.095 0.000 2.256 52 A HA 0.838 5.160 4.320 0.004 0.000 0.318 52 A C 0.534 178.263 177.584 0.242 0.000 1.103 52 A CA 0.084 52.224 52.037 0.171 0.000 0.860 52 A CB 1.237 20.369 19.000 0.221 0.000 1.182 52 A HN 0.643 nan 8.150 nan 0.000 0.501 53 S N -0.100 115.734 115.700 0.223 0.000 2.556 53 S HA 0.653 5.126 4.470 0.004 0.000 0.271 53 S C -0.819 173.771 174.600 -0.017 0.000 1.135 53 S CA -0.833 57.449 58.200 0.137 0.000 0.858 53 S CB 1.314 64.518 63.200 0.007 0.000 1.114 53 S HN 1.065 nan 8.310 nan 0.000 0.468 54 N N 0.712 119.299 118.700 -0.189 0.000 2.671 54 N HA 0.516 5.258 4.740 0.004 0.000 0.303 54 N C 0.401 175.762 175.510 -0.248 0.000 1.277 54 N CA -0.992 51.727 53.050 -0.551 0.000 0.933 54 N CB 0.067 38.054 38.487 -0.834 0.000 1.190 54 N HN 0.443 nan 8.380 nan 0.000 0.600 55 K N -0.529 119.733 120.400 -0.229 0.000 2.211 55 K HA 0.101 4.424 4.320 0.004 0.000 0.204 55 K C 1.391 177.941 176.600 -0.083 0.000 1.047 55 K CA 1.375 57.589 56.287 -0.122 0.000 0.935 55 K CB -0.830 31.611 32.500 -0.097 0.000 0.728 55 K HN 0.679 nan 8.250 nan 0.000 0.452 56 A N -0.607 122.167 122.820 -0.078 0.000 2.235 56 A HA 0.232 4.555 4.320 0.004 0.000 0.208 56 A C 1.404 178.962 177.584 -0.044 0.000 1.172 56 A CA 0.929 52.941 52.037 -0.042 0.000 0.786 56 A CB -0.710 18.282 19.000 -0.013 0.000 0.804 56 A HN 0.375 nan 8.150 nan 0.000 0.479 57 G N -0.591 108.172 108.800 -0.061 0.000 2.168 57 G HA2 -0.283 3.679 3.960 0.004 0.000 0.263 57 G HA3 -0.283 3.679 3.960 0.004 0.000 0.263 57 G C -0.050 174.797 174.900 -0.088 0.000 0.977 57 G CA 0.507 45.569 45.100 -0.064 0.000 0.659 57 G HN 0.680 nan 8.290 nan 0.000 0.533 58 E N 0.466 120.617 120.200 -0.082 0.000 2.383 58 E HA 0.475 4.828 4.350 0.004 0.000 0.264 58 E C 0.333 176.717 176.600 -0.361 0.000 1.050 58 E CA 0.138 56.413 56.400 -0.208 0.000 0.896 58 E CB 0.627 30.274 29.700 -0.088 0.000 0.982 58 E HN 0.373 nan 8.360 nan 0.000 0.424 59 K N 2.167 122.182 120.400 -0.642 0.000 2.316 59 K HA 0.536 4.859 4.320 0.004 0.000 0.251 59 K C -1.055 174.998 176.600 -0.911 0.000 0.934 59 K CA -0.680 55.294 56.287 -0.520 0.000 0.802 59 K CB 1.397 33.745 32.500 -0.254 0.000 1.171 59 K HN 0.290 nan 8.250 nan 0.000 0.426 60 F N 0.416 120.381 119.950 0.024 0.000 2.578 60 F HA 0.263 4.793 4.527 0.006 0.000 0.311 60 F C 1.443 177.215 175.800 -0.048 0.000 1.094 60 F CA -1.031 56.964 58.000 -0.008 0.000 0.923 60 F CB 1.371 40.362 39.000 -0.014 0.000 1.230 60 F HN 0.587 nan 8.300 nan 0.000 0.450 61 N N 0.901 119.661 118.700 0.100 0.000 2.084 61 N HA -0.090 4.653 4.740 0.004 0.000 0.190 61 N C -0.020 175.447 175.510 -0.072 0.000 1.030 61 N CA 1.156 54.210 53.050 0.006 0.000 0.849 61 N CB 0.242 38.731 38.487 0.003 0.000 1.012 61 N HN 0.376 nan 8.380 nan 0.000 0.423 62 R N 0.430 120.869 120.500 -0.103 0.000 2.621 62 R HA 0.440 4.782 4.340 0.004 0.000 0.284 62 R C -1.371 174.651 176.300 -0.464 0.000 0.998 62 R CA -0.655 55.216 56.100 -0.382 0.000 0.895 62 R CB 2.227 32.192 30.300 -0.559 0.000 1.195 62 R HN -0.147 nan 8.270 nan 0.000 0.450 63 V N 4.195 123.750 119.914 -0.597 0.000 2.443 63 V HA 0.459 4.582 4.120 0.004 0.000 0.293 63 V C -0.968 174.761 176.094 -0.609 0.000 1.021 63 V CA -0.704 61.264 62.300 -0.554 0.000 0.848 63 V CB 1.419 32.953 31.823 -0.482 0.000 0.998 63 V HN 0.512 nan 8.190 nan 0.000 0.424 64 F N 5.680 125.531 119.950 -0.165 0.000 2.361 64 F HA 0.605 5.133 4.527 0.002 0.000 0.364 64 F C 0.417 176.147 175.800 -0.117 0.000 1.120 64 F CA -0.332 57.611 58.000 -0.095 0.000 1.102 64 F CB 0.678 39.640 39.000 -0.063 0.000 1.183 64 F HN 0.252 nan 8.300 nan 0.000 0.476 68 R N 0.149 120.305 120.500 -0.573 0.000 2.241 68 R HA -0.005 4.337 4.340 0.004 0.000 0.224 68 R C 0.375 176.419 176.300 -0.427 0.000 1.101 68 R CA 2.085 57.901 56.100 -0.473 0.000 0.995 68 R CB -0.278 29.634 30.300 -0.648 0.000 0.870 68 R HN 0.532 nan 8.270 nan 0.000 0.463 69 Y N -0.570 119.689 120.300 -0.068 0.000 2.467 69 Y HA 0.250 4.803 4.550 0.006 0.000 0.250 69 Y C 0.388 176.296 175.900 0.014 0.000 1.155 69 Y CA -0.400 57.687 58.100 -0.022 0.000 1.249 69 Y CB 0.613 39.050 38.460 -0.038 0.000 1.146 69 Y HN -0.123 nan 8.280 nan 0.000 0.524 70 I N 0.422 121.078 120.570 0.143 0.000 2.396 70 I HA 0.009 4.182 4.170 0.004 0.000 0.289 70 I C 0.761 176.941 176.117 0.105 0.000 1.056 70 I CA -0.069 61.303 61.300 0.120 0.000 1.365 70 I CB 1.174 39.262 38.000 0.148 0.000 1.407 70 I HN -0.016 nan 8.210 nan 0.000 0.509 71 V N 5.748 125.700 119.914 0.062 0.000 2.331 71 V HA -0.030 4.092 4.120 0.004 0.000 0.242 71 V C 0.513 176.720 176.094 0.188 0.000 1.034 71 V CA 1.128 63.495 62.300 0.112 0.000 1.027 71 V CB -0.547 31.349 31.823 0.122 0.000 0.667 71 V HN 0.847 nan 8.190 nan 0.000 0.457 72 H N -2.022 117.103 119.070 0.092 0.000 3.014 72 H HA 0.583 5.140 4.556 0.002 0.000 0.337 72 H C -1.599 173.752 175.328 0.038 0.000 1.320 72 H CA -1.186 54.901 56.048 0.065 0.000 1.128 72 H CB 1.762 31.540 29.762 0.027 0.000 1.862 72 H HN 0.149 nan 8.280 nan 0.000 0.536 73 I N 1.988 122.590 120.570 0.054 0.000 2.436 73 I HA 0.222 4.395 4.170 0.004 0.000 0.289 73 I C -0.932 175.194 176.117 0.016 0.000 1.010 73 I CA -0.590 60.709 61.300 -0.002 0.000 1.098 73 I CB 1.902 39.886 38.000 -0.027 0.000 1.266 73 I HN 0.417 nan 8.210 nan 0.000 0.434 74 D N 4.138 124.564 120.400 0.044 0.000 2.342 74 D HA 0.457 5.099 4.640 0.004 0.000 0.243 74 D C -0.807 175.495 176.300 0.004 0.000 1.019 74 D CA -0.346 53.677 54.000 0.039 0.000 0.864 74 D CB 2.451 43.305 40.800 0.091 0.000 1.315 74 D HN 0.340 nan 8.370 nan 0.000 0.468 75 S N -0.567 115.125 115.700 -0.014 0.000 2.571 75 S HA 0.385 4.858 4.470 0.004 0.000 0.284 75 S C 0.517 175.106 174.600 -0.019 0.000 1.128 75 S CA -0.592 57.598 58.200 -0.017 0.000 0.970 75 S CB 1.144 64.326 63.200 -0.029 0.000 1.039 75 S HN 0.442 nan 8.310 nan 0.000 0.485 76 T N 0.902 115.448 114.554 -0.013 0.000 3.040 76 T HA 0.352 4.704 4.350 0.004 0.000 0.250 76 T C 0.340 175.028 174.700 -0.020 0.000 1.058 76 T CA -0.095 61.996 62.100 -0.016 0.000 0.988 76 T CB -0.132 68.730 68.868 -0.009 0.000 0.993 76 T HN 0.641 nan 8.240 nan 0.000 0.519 77 E N 1.141 121.330 120.200 -0.020 0.000 2.292 77 E HA 0.508 4.860 4.350 0.004 0.000 0.258 77 E C -0.328 176.250 176.600 -0.035 0.000 1.115 77 E CA -1.052 55.335 56.400 -0.022 0.000 0.929 77 E CB 0.720 30.412 29.700 -0.013 0.000 1.161 77 E HN -0.037 nan 8.360 nan 0.000 0.453 78 R N 1.670 122.146 120.500 -0.040 0.000 2.320 78 R HA 0.353 4.695 4.340 0.004 0.000 0.319 78 R C -0.630 175.640 176.300 -0.050 0.000 0.969 78 R CA -0.495 55.568 56.100 -0.062 0.000 0.857 78 R CB 0.797 31.054 30.300 -0.073 0.000 1.160 78 R HN 0.351 nan 8.270 nan 0.000 0.491 79 R N 3.287 123.759 120.500 -0.047 0.000 2.387 79 R HA 0.466 4.809 4.340 0.004 0.000 0.314 79 R C 0.135 176.429 176.300 -0.011 0.000 0.958 79 R CA -0.886 55.203 56.100 -0.017 0.000 0.846 79 R CB 1.916 32.217 30.300 0.001 0.000 1.147 79 R HN 0.490 nan 8.270 nan 0.000 0.447 80 I N 2.687 123.273 120.570 0.027 0.000 2.436 80 I HA 0.012 4.184 4.170 0.004 0.000 0.289 80 I C 0.816 177.040 176.117 0.180 0.000 1.083 80 I CA 0.251 61.609 61.300 0.096 0.000 1.372 80 I CB 0.354 38.440 38.000 0.144 0.000 1.408 80 I HN 0.369 nan 8.210 nan 0.000 0.516 84 E N 0.525 120.711 120.200 -0.024 0.000 2.107 84 E HA -0.090 4.263 4.350 0.004 0.000 0.191 84 E C 1.224 177.796 176.600 -0.047 0.000 0.982 84 E CA 1.122 57.558 56.400 0.060 0.000 0.809 84 E CB 0.064 29.913 29.700 0.247 0.000 0.756 84 E HN 0.158 nan 8.360 nan 0.000 0.459 85 F N 1.178 120.909 119.950 -0.366 0.000 2.134 85 F HA -0.146 4.383 4.527 0.004 0.000 0.299 85 F C 1.988 177.641 175.800 -0.245 0.000 1.097 85 F CA 1.494 59.054 58.000 -0.734 0.000 1.264 85 F CB -0.516 37.940 39.000 -0.907 0.000 1.001 85 F HN 0.032 nan 8.300 nan 0.000 0.479 86 A N 0.513 123.219 122.820 -0.190 0.000 1.917 86 A HA -0.258 4.065 4.320 0.004 0.000 0.219 86 A C 2.273 179.751 177.584 -0.178 0.000 1.182 86 A CA 2.156 54.112 52.037 -0.135 0.000 0.633 86 A CB -0.759 18.265 19.000 0.039 0.000 0.819 86 A HN 0.499 nan 8.150 nan 0.000 0.448 87 K N -0.983 119.331 120.400 -0.143 0.000 2.057 87 K HA -0.136 4.186 4.320 0.004 0.000 0.207 87 K C 2.296 178.816 176.600 -0.134 0.000 1.049 87 K CA 1.340 57.568 56.287 -0.099 0.000 0.931 87 K CB -0.150 32.318 32.500 -0.053 0.000 0.714 87 K HN 0.379 nan 8.250 nan 0.000 0.440 88 Q N 0.215 119.892 119.800 -0.205 0.000 2.119 88 Q HA -0.047 4.296 4.340 0.004 0.000 0.201 88 Q C 2.161 178.013 176.000 -0.247 0.000 0.972 88 Q CA 1.536 57.224 55.803 -0.193 0.000 0.847 88 Q CB -0.341 28.300 28.738 -0.162 0.000 0.903 88 Q HN 0.326 nan 8.270 nan 0.000 0.433 89 A N 0.875 123.446 122.820 -0.416 0.000 1.969 89 A HA -0.194 4.128 4.320 0.004 0.000 0.218 89 A C 2.039 179.621 177.584 -0.003 0.000 1.169 89 A CA 1.725 53.631 52.037 -0.218 0.000 0.635 89 A CB -0.368 18.405 19.000 -0.378 0.000 0.810 89 A HN 0.342 nan 8.150 nan 0.000 0.445 90 E N 0.592 120.757 120.200 -0.058 0.000 2.204 90 E HA -0.137 4.215 4.350 0.004 0.000 0.194 90 E C 1.747 178.332 176.600 -0.025 0.000 0.989 90 E CA 1.521 57.920 56.400 -0.002 0.000 0.824 90 E CB -0.224 29.467 29.700 -0.014 0.000 0.756 90 E HN 0.600 nan 8.360 nan 0.000 0.477 91 K N -0.203 120.157 120.400 -0.068 0.000 2.296 91 K HA -0.005 4.318 4.320 0.004 0.000 0.200 91 K C 1.349 177.867 176.600 -0.137 0.000 1.048 91 K CA 0.645 56.883 56.287 -0.081 0.000 0.966 91 K CB 0.217 32.670 32.500 -0.077 0.000 0.754 91 K HN 0.252 nan 8.250 nan 0.000 0.466 92 I N -0.576 119.864 120.570 -0.216 0.000 3.081 92 I HA -0.005 4.168 4.170 0.004 0.000 0.274 92 I C 0.605 176.336 176.117 -0.643 0.000 1.178 92 I CA 0.898 61.908 61.300 -0.483 0.000 1.460 92 I CB -0.153 37.433 38.000 -0.689 0.000 1.137 92 I HN -0.070 nan 8.210 nan 0.000 0.443 93 F N 3.577 123.503 119.950 -0.041 0.000 2.627 93 F HA 0.354 4.884 4.527 0.004 0.000 0.329 93 F C -2.058 173.726 175.800 -0.027 0.000 1.378 93 F CA -2.193 55.791 58.000 -0.026 0.000 1.134 93 F CB -0.137 38.850 39.000 -0.022 0.000 1.229 93 F HN -0.117 nan 8.300 nan 0.000 0.537 94 P HA 0.082 nan 4.420 nan 0.000 0.261 94 P C 0.672 178.007 177.300 0.060 0.000 1.165 94 P CA 1.078 64.205 63.100 0.044 0.000 0.759 94 P CB 0.794 32.499 31.700 0.008 0.000 0.772 98 K N 3.250 123.672 120.400 0.037 0.000 2.507 98 K HA 0.608 4.931 4.320 0.004 0.000 0.251 98 K C -1.819 174.835 176.600 0.090 0.000 0.943 98 K CA -0.708 55.609 56.287 0.051 0.000 0.794 98 K CB 1.987 34.494 32.500 0.012 0.000 1.188 98 K HN 0.698 nan 8.250 nan 0.000 0.428 99 Y N 5.535 125.844 120.300 0.015 0.000 2.316 99 Y HA 0.347 4.900 4.550 0.005 0.000 0.331 99 Y C -0.667 175.245 175.900 0.020 0.000 1.083 99 Y CA -0.821 57.295 58.100 0.028 0.000 1.206 99 Y CB 0.731 39.211 38.460 0.033 0.000 1.195 99 Y HN 0.407 nan 8.280 nan 0.000 0.497 100 I N 7.626 127.757 120.570 -0.732 0.000 2.388 100 I HA 0.097 4.269 4.170 0.004 0.000 0.281 100 I C 1.014 176.616 176.117 -0.858 0.000 1.046 100 I CA -0.490 60.474 61.300 -0.559 0.000 1.187 100 I CB 0.873 38.693 38.000 -0.299 0.000 1.351 100 I HN 0.849 nan 8.210 nan 0.000 0.472 101 E N 3.994 123.808 120.200 -0.643 0.000 2.204 101 E HA -0.215 4.137 4.350 0.004 0.000 0.195 101 E C 0.698 177.203 176.600 -0.158 0.000 0.990 101 E CA 1.175 57.386 56.400 -0.315 0.000 0.821 101 E CB 0.208 29.936 29.700 0.047 0.000 0.750 101 E HN 0.528 nan 8.360 nan 0.000 0.477 102 E N 0.764 120.876 120.200 -0.148 0.000 2.110 102 E HA -0.140 4.213 4.350 0.004 0.000 0.193 102 E C 1.807 178.362 176.600 -0.076 0.000 0.988 102 E CA 2.098 58.449 56.400 -0.082 0.000 0.804 102 E CB -0.055 29.604 29.700 -0.069 0.000 0.745 102 E HN 0.578 nan 8.360 nan 0.000 0.458 103 T N -3.407 111.079 114.554 -0.114 0.000 3.091 103 T HA 0.128 4.480 4.350 0.004 0.000 0.277 103 T C 0.455 175.111 174.700 -0.073 0.000 0.996 103 T CA -0.021 62.031 62.100 -0.080 0.000 0.897 103 T CB -0.232 68.590 68.868 -0.078 0.000 1.109 103 T HN 0.229 nan 8.240 nan 0.000 0.534 104 N N 0.781 119.412 118.700 -0.115 0.000 2.740 104 N HA -0.183 4.559 4.740 0.004 0.000 0.248 104 N C -0.074 175.448 175.510 0.020 0.000 1.062 104 N CA 0.531 53.573 53.050 -0.013 0.000 0.704 104 N CB -1.104 37.448 38.487 0.109 0.000 0.968 104 N HN 0.685 nan 8.380 nan 0.000 0.547 105 V N -3.276 116.574 119.914 -0.107 0.000 3.158 105 V HA 0.881 5.003 4.120 0.004 0.000 0.315 105 V C 0.152 176.248 176.094 0.003 0.000 1.148 105 V CA -0.713 61.570 62.300 -0.029 0.000 1.042 105 V CB 2.332 34.115 31.823 -0.066 0.000 1.101 105 V HN -0.124 nan 8.190 nan 0.000 0.448 106 V N 2.387 122.348 119.914 0.078 0.000 2.444 106 V HA 0.473 4.595 4.120 0.004 0.000 0.294 106 V C -0.288 175.838 176.094 0.053 0.000 1.022 106 V CA -0.413 61.975 62.300 0.146 0.000 0.850 106 V CB 1.427 33.466 31.823 0.359 0.000 0.992 106 V HN 0.776 nan 8.190 nan 0.000 0.426 107 L N 6.089 127.318 121.223 0.009 0.000 2.276 107 L HA 0.587 4.930 4.340 0.004 0.000 0.286 107 L C -0.555 176.284 176.870 -0.053 0.000 1.061 107 L CA -0.295 54.524 54.840 -0.034 0.000 0.807 107 L CB 1.313 43.346 42.059 -0.044 0.000 1.177 107 L HN 0.481 nan 8.230 nan 0.000 0.429 108 I N 3.030 123.529 120.570 -0.118 0.000 2.382 108 I HA 0.481 4.654 4.170 0.004 0.000 0.285 108 I C 0.843 176.841 176.117 -0.197 0.000 1.007 108 I CA -0.216 60.947 61.300 -0.228 0.000 1.142 108 I CB 1.387 39.092 38.000 -0.491 0.000 1.289 108 I HN 0.859 nan 8.210 nan 0.000 0.453 109 G N 5.166 113.890 108.800 -0.127 0.000 2.601 109 G HA2 -0.331 3.632 3.960 0.004 0.000 0.261 109 G HA3 -0.331 3.632 3.960 0.004 0.000 0.261 109 G C 0.232 175.092 174.900 -0.067 0.000 1.289 109 G CA 0.538 45.590 45.100 -0.080 0.000 0.920 109 G HN 0.711 nan 8.290 nan 0.000 0.571 110 D N -0.461 119.908 120.400 -0.052 0.000 2.346 110 D HA 0.170 4.812 4.640 0.004 0.000 0.206 110 D C 2.009 178.279 176.300 -0.050 0.000 1.001 110 D CA 1.242 55.216 54.000 -0.044 0.000 0.871 110 D CB 0.001 40.783 40.800 -0.031 0.000 0.943 110 D HN 0.460 nan 8.370 nan 0.000 0.518 111 K N -0.653 119.712 120.400 -0.059 0.000 2.402 111 K HA 0.236 4.558 4.320 0.004 0.000 0.204 111 K C -0.548 176.009 176.600 -0.072 0.000 1.056 111 K CA -0.050 56.203 56.287 -0.057 0.000 1.069 111 K CB 2.551 35.024 32.500 -0.045 0.000 0.888 111 K HN -0.088 nan 8.250 nan 0.000 0.546 112 V N 1.935 121.791 119.914 -0.096 0.000 2.495 112 V HA 0.372 4.495 4.120 0.004 0.000 0.298 112 V C -0.584 175.445 176.094 -0.108 0.000 1.031 112 V CA -0.915 61.317 62.300 -0.112 0.000 0.871 112 V CB 1.852 33.581 31.823 -0.158 0.000 0.988 112 V HN 0.128 nan 8.190 nan 0.000 0.432 113 R N 3.300 123.737 120.500 -0.105 0.000 2.513 113 R HA 0.766 5.108 4.340 0.004 0.000 0.301 113 R C -1.929 174.286 176.300 -0.142 0.000 0.968 113 R CA -0.400 55.639 56.100 -0.101 0.000 0.872 113 R CB 2.051 32.295 30.300 -0.092 0.000 1.177 113 R HN 0.546 nan 8.270 nan 0.000 0.444 114 V N 3.930 123.762 119.914 -0.137 0.000 2.409 114 V HA 0.371 4.494 4.120 0.004 0.000 0.291 114 V C 0.081 176.026 176.094 -0.247 0.000 1.020 114 V CA -0.551 61.581 62.300 -0.281 0.000 0.848 114 V CB 1.365 33.000 31.823 -0.313 0.000 0.990 114 V HN 0.955 nan 8.190 nan 0.000 0.430 115 S N 2.677 118.192 115.700 -0.308 0.000 2.786 115 S HA 0.443 4.915 4.470 0.004 0.000 0.307 115 S C 0.776 175.285 174.600 -0.152 0.000 1.121 115 S CA -0.530 57.572 58.200 -0.162 0.000 0.975 115 S CB 1.739 64.873 63.200 -0.110 0.000 1.220 115 S HN 0.660 nan 8.310 nan 0.000 0.550 116 E N -0.292 119.924 120.200 0.026 0.000 2.265 116 E HA -0.068 4.285 4.350 0.004 0.000 0.196 116 E C 1.543 178.261 176.600 0.197 0.000 0.996 116 E CA 0.846 57.352 56.400 0.176 0.000 0.832 116 E CB -0.232 29.551 29.700 0.138 0.000 0.756 116 E HN 0.635 nan 8.360 nan 0.000 0.491 117 I N -0.404 120.177 120.570 0.018 0.000 2.500 117 I HA -0.053 4.119 4.170 0.004 0.000 0.252 117 I C 1.315 177.372 176.117 -0.099 0.000 1.142 117 I CA 0.803 62.101 61.300 -0.002 0.000 1.451 117 I CB 0.219 38.188 38.000 -0.052 0.000 1.093 117 I HN 0.140 nan 8.210 nan 0.000 0.430 118 G N -0.365 108.128 108.800 -0.512 0.000 2.340 118 G HA2 0.025 3.988 3.960 0.004 0.000 0.282 118 G HA3 0.025 3.988 3.960 0.004 0.000 0.282 118 G C -1.238 173.196 174.900 -0.776 0.000 1.312 118 G CA -0.781 43.761 45.100 -0.931 0.000 0.942 118 G HN -0.205 nan 8.290 nan 0.000 0.495 119 V N 0.932 120.521 119.914 -0.542 0.000 2.498 119 V HA 0.584 4.706 4.120 0.004 0.000 0.279 119 V C 0.417 176.393 176.094 -0.197 0.000 1.048 119 V CA -0.022 62.076 62.300 -0.337 0.000 0.967 119 V CB 1.402 33.107 31.823 -0.196 0.000 0.988 119 V HN 0.820 nan 8.190 nan 0.000 0.473 120 E N 3.164 123.264 120.200 -0.166 0.000 2.176 120 E HA 0.673 5.026 4.350 0.004 0.000 0.267 120 E C -0.147 176.400 176.600 -0.089 0.000 0.893 120 E CA -0.010 56.323 56.400 -0.111 0.000 0.761 120 E CB 1.658 31.296 29.700 -0.105 0.000 1.133 120 E HN 0.999 nan 8.360 nan 0.000 0.409 121 G N 1.247 110.008 108.800 -0.065 0.000 2.359 121 G HA2 0.278 4.240 3.960 0.004 0.000 0.314 121 G HA3 0.278 4.240 3.960 0.004 0.000 0.314 121 G C -1.167 173.711 174.900 -0.035 0.000 1.364 121 G CA -0.370 44.698 45.100 -0.053 0.000 0.978 121 G HN 0.950 nan 8.290 nan 0.000 0.615 122 V N -2.146 117.752 119.914 -0.027 0.000 3.102 122 V HA 1.070 5.193 4.120 0.004 0.000 0.312 122 V C 0.934 177.025 176.094 -0.005 0.000 1.135 122 V CA 0.329 62.621 62.300 -0.013 0.000 1.022 122 V CB 1.095 32.912 31.823 -0.011 0.000 1.056 122 V HN 3.072 nan 8.190 nan 0.000 0.436 123 G N 2.458 111.262 108.800 0.007 0.000 2.660 123 G HA2 -0.052 3.911 3.960 0.004 0.000 0.247 123 G HA3 -0.052 3.911 3.960 0.004 0.000 0.247 123 G C -2.088 172.831 174.900 0.033 0.000 1.328 123 G CA -0.041 45.069 45.100 0.016 0.000 0.884 123 G HN 0.754 nan 8.290 nan 0.000 0.531 124 P HA -0.012 nan 4.420 nan 0.000 0.215 124 P C 2.170 179.534 177.300 0.106 0.000 1.153 124 P CA 1.753 64.894 63.100 0.068 0.000 0.853 124 P CB 0.001 31.739 31.700 0.063 0.000 0.788 125 V N 0.223 120.192 119.914 0.091 0.000 2.295 125 V HA -0.251 3.871 4.120 0.004 0.000 0.246 125 V C 2.481 178.618 176.094 0.072 0.000 1.049 125 V CA 2.291 64.657 62.300 0.110 0.000 1.024 125 V CB -1.712 30.107 31.823 -0.007 0.000 0.648 125 V HN 0.098 nan 8.190 nan 0.000 0.447 126 A N -0.556 122.277 122.820 0.021 0.000 1.933 126 A HA -0.239 4.083 4.320 0.004 0.000 0.218 126 A C 2.154 179.779 177.584 0.069 0.000 1.175 126 A CA 1.959 54.004 52.037 0.013 0.000 0.628 126 A CB -0.506 18.488 19.000 -0.010 0.000 0.814 126 A HN 0.505 nan 8.150 nan 0.000 0.444 127 E N -0.143 120.106 120.200 0.082 0.000 2.051 127 E HA -0.193 4.159 4.350 0.004 0.000 0.192 127 E C 2.167 178.853 176.600 0.144 0.000 0.991 127 E CA 1.539 57.996 56.400 0.095 0.000 0.799 127 E CB -0.256 29.491 29.700 0.078 0.000 0.748 127 E HN 0.489 nan 8.360 nan 0.000 0.449 128 R N 0.127 120.745 120.500 0.197 0.000 2.115 128 R HA 0.042 4.385 4.340 0.004 0.000 0.230 128 R C 1.975 178.500 176.300 0.376 0.000 1.111 128 R CA 1.560 57.815 56.100 0.258 0.000 0.976 128 R CB -0.652 29.818 30.300 0.283 0.000 0.870 128 R HN 0.164 nan 8.270 nan 0.000 0.445 129 A N 0.484 123.550 122.820 0.410 0.000 1.930 129 A HA -0.109 4.214 4.320 0.004 0.000 0.217 129 A C 1.907 179.692 177.584 0.335 0.000 1.175 129 A CA 1.461 53.742 52.037 0.407 0.000 0.627 129 A CB -0.321 18.767 19.000 0.148 0.000 0.815 129 A HN 0.360 nan 8.150 nan 0.000 0.443 130 K N -0.561 119.970 120.400 0.218 0.000 2.057 130 K HA -0.094 4.229 4.320 0.004 0.000 0.206 130 K C 2.317 179.062 176.600 0.242 0.000 1.050 130 K CA 1.365 57.770 56.287 0.196 0.000 0.935 130 K CB -0.174 32.397 32.500 0.119 0.000 0.715 130 K HN 0.368 nan 8.250 nan 0.000 0.439 131 R N 0.607 121.232 120.500 0.207 0.000 2.073 131 R HA -0.137 4.206 4.340 0.004 0.000 0.234 131 R C 2.348 178.783 176.300 0.224 0.000 1.134 131 R CA 1.102 57.309 56.100 0.179 0.000 0.952 131 R CB -0.426 29.953 30.300 0.131 0.000 0.850 131 R HN 0.091 nan 8.270 nan 0.000 0.433 132 L N 0.193 121.589 121.223 0.288 0.000 2.012 132 L HA -0.177 4.165 4.340 0.004 0.000 0.210 132 L C 1.978 179.155 176.870 0.512 0.000 1.073 132 L CA 1.677 56.729 54.840 0.352 0.000 0.748 132 L CB -0.643 41.657 42.059 0.401 0.000 0.891 132 L HN 0.052 nan 8.230 nan 0.000 0.431 133 F N 0.315 120.498 119.950 0.388 0.000 2.134 133 F HA -0.192 4.338 4.527 0.005 0.000 0.299 133 F C 2.375 178.327 175.800 0.252 0.000 1.097 133 F CA 1.695 59.858 58.000 0.270 0.000 1.264 133 F CB -0.184 38.797 39.000 -0.032 0.000 1.001 133 F HN 0.161 nan 8.300 nan 0.000 0.479 134 E N 0.665 121.003 120.200 0.229 0.000 2.051 134 E HA -0.217 4.136 4.350 0.004 0.000 0.192 134 E C 2.160 178.781 176.600 0.036 0.000 0.991 134 E CA 1.711 58.161 56.400 0.083 0.000 0.799 134 E CB -0.621 29.149 29.700 0.115 0.000 0.748 134 E HN 0.594 nan 8.360 nan 0.000 0.449 135 E N -0.129 120.136 120.200 0.108 0.000 2.110 135 E HA -0.166 4.187 4.350 0.004 0.000 0.193 135 E C 1.932 178.576 176.600 0.074 0.000 0.988 135 E CA 0.669 57.118 56.400 0.083 0.000 0.804 135 E CB -0.302 29.463 29.700 0.109 0.000 0.745 135 E HN 0.180 nan 8.360 nan 0.000 0.458 136 F N 1.656 121.602 119.950 -0.006 0.000 2.171 136 F HA -0.158 4.371 4.527 0.004 0.000 0.300 136 F C 1.836 177.556 175.800 -0.133 0.000 1.090 136 F CA 1.142 59.134 58.000 -0.014 0.000 1.293 136 F CB -0.084 38.992 39.000 0.126 0.000 1.013 136 F HN -0.084 nan 8.300 nan 0.000 0.486 137 L N -0.042 120.959 121.223 -0.370 0.000 2.093 137 L HA -0.139 4.204 4.340 0.004 0.000 0.208 137 L C 1.513 178.200 176.870 -0.305 0.000 1.085 137 L CA 0.957 55.533 54.840 -0.439 0.000 0.755 137 L CB -0.676 41.184 42.059 -0.331 0.000 0.904 137 L HN 0.031 nan 8.230 nan 0.000 0.435 138 K N 0.000 120.284 120.400 -0.194 0.000 2.780 138 K HA 0.000 4.323 4.320 0.004 0.000 0.191 138 K CA 0.000 56.206 56.287 -0.134 0.000 0.838 138 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 138 K HN 0.000 nan 8.250 nan 0.000 0.543