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 3omw_1_B DATA FIRST_RESID 6 DATA SEQUENCE KLAVAVVCSS NMNRSMEAHN FLAKKGFNVR SYGTGERVKL PGMAFDKPNV DATA SEQUENCE YEFGTKYEDI YRDLESKDKE FYTQNGLLHM LDRNRRIKKC PERFQDTKEQ DATA SEQUENCE FDIIVTVEER VYDLVVMHME SMESVDNRPV HVLNVDVVDN AEDALMGAFV DATA SEQUENCE ITDMINMMAK STDLDNDIDE LIQEFEERRK RVILHSVLFY 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.666 176.600 0.110 0.000 0.988 6 K CA 0.000 56.336 56.287 0.081 0.000 0.838 6 K CB 0.000 32.547 32.500 0.078 0.000 1.064 7 L N -0.796 120.522 121.223 0.159 0.000 2.322 7 L HA 0.830 5.180 4.340 0.016 0.000 0.281 7 L C 0.122 177.099 176.870 0.178 0.000 1.014 7 L CA -0.939 53.992 54.840 0.152 0.000 0.815 7 L CB 1.863 44.005 42.059 0.137 0.000 1.247 7 L HN 0.601 nan 8.230 nan 0.000 0.421 8 A N 3.632 126.559 122.820 0.177 0.000 2.440 8 A HA 0.675 5.004 4.320 0.016 0.000 0.251 8 A C -0.040 177.719 177.584 0.291 0.000 1.089 8 A CA -0.231 51.951 52.037 0.242 0.000 0.779 8 A CB 0.636 19.770 19.000 0.224 0.000 1.022 8 A HN 0.631 nan 8.150 nan 0.000 0.492 9 V N 0.491 120.559 119.914 0.256 0.000 3.040 9 V HA 0.857 4.987 4.120 0.016 0.000 0.312 9 V C 0.147 176.176 176.094 -0.110 0.000 1.115 9 V CA -0.180 62.162 62.300 0.071 0.000 0.998 9 V CB 1.991 33.767 31.823 -0.077 0.000 1.042 9 V HN 1.437 nan 8.190 nan 0.000 0.433 10 A N 1.669 124.278 122.820 -0.351 0.000 2.455 10 A HA 0.866 5.196 4.320 0.016 0.000 0.300 10 A C -1.286 176.138 177.584 -0.268 0.000 1.040 10 A CA -0.511 51.235 52.037 -0.484 0.000 0.697 10 A CB 1.839 20.195 19.000 -1.074 0.000 1.265 10 A HN 0.714 nan 8.150 nan 0.000 0.407 11 V N 1.751 121.559 119.914 -0.176 0.000 2.483 11 V HA 0.675 4.805 4.120 0.016 0.000 0.295 11 V C -0.376 175.692 176.094 -0.043 0.000 1.035 11 V CA -0.558 61.679 62.300 -0.105 0.000 0.896 11 V CB 1.548 33.329 31.823 -0.069 0.000 0.986 11 V HN 0.694 nan 8.190 nan 0.000 0.447 12 V N 3.464 123.347 119.914 -0.052 0.000 2.623 12 V HA 0.537 4.666 4.120 0.016 0.000 0.304 12 V C 0.022 176.118 176.094 0.004 0.000 1.054 12 V CA -0.494 61.792 62.300 -0.024 0.000 0.882 12 V CB 1.540 33.259 31.823 -0.174 0.000 1.002 12 V HN 1.189 nan 8.190 nan 0.000 0.424 13 C N 1.929 121.266 119.300 0.061 0.000 3.188 13 C HA 0.758 5.228 4.460 0.016 0.000 0.379 13 C C 2.151 177.207 174.990 0.111 0.000 2.263 13 C CA 0.258 59.321 59.018 0.075 0.000 1.616 13 C CB 1.191 28.982 27.740 0.085 0.000 2.632 13 C HN 0.782 nan 8.230 nan 0.000 0.488 14 S N 0.881 116.655 115.700 0.123 0.000 2.325 14 S HA 0.044 4.523 4.470 0.016 0.000 0.213 14 S C 0.996 175.753 174.600 0.262 0.000 1.031 14 S CA 1.619 59.914 58.200 0.159 0.000 0.984 14 S CB -0.737 62.539 63.200 0.128 0.000 0.939 14 S HN 0.882 nan 8.310 nan 0.000 0.438 15 S N 1.685 117.515 115.700 0.218 0.000 2.671 15 S HA 0.366 4.846 4.470 0.016 0.000 0.272 15 S C 0.151 174.908 174.600 0.262 0.000 1.174 15 S CA -0.596 57.742 58.200 0.229 0.000 1.004 15 S CB 0.381 63.632 63.200 0.086 0.000 1.077 15 S HN 0.561 nan 8.310 nan 0.000 0.553 16 N N -0.056 118.799 118.700 0.259 0.000 2.538 16 N HA 0.279 5.029 4.740 0.016 0.000 0.291 16 N C 0.064 175.701 175.510 0.212 0.000 1.323 16 N CA -0.003 53.203 53.050 0.260 0.000 0.934 16 N CB -0.248 38.438 38.487 0.332 0.000 1.255 16 N HN 0.389 nan 8.380 nan 0.000 0.509 17 M N -1.089 118.603 119.600 0.153 0.000 2.906 17 M HA 0.191 4.680 4.480 0.016 0.000 0.252 17 M C 1.479 177.810 176.300 0.052 0.000 1.359 17 M CA 0.593 55.964 55.300 0.118 0.000 1.239 17 M CB -0.698 31.966 32.600 0.107 0.000 1.229 17 M HN 0.332 nan 8.290 nan 0.000 0.547 18 N N -0.097 118.641 118.700 0.063 0.000 2.395 18 N HA 0.042 4.792 4.740 0.016 0.000 0.237 18 N C 1.712 177.255 175.510 0.054 0.000 1.063 18 N CA -0.065 53.014 53.050 0.049 0.000 1.187 18 N CB 0.748 39.270 38.487 0.058 0.000 1.551 18 N HN 0.005 nan 8.380 nan 0.000 0.621 19 R N 0.787 121.325 120.500 0.064 0.000 2.094 19 R HA -0.136 4.214 4.340 0.016 0.000 0.239 19 R C 2.517 178.856 176.300 0.064 0.000 1.137 19 R CA 2.300 58.438 56.100 0.064 0.000 0.943 19 R CB -0.489 29.848 30.300 0.062 0.000 0.850 19 R HN 0.432 nan 8.270 nan 0.000 0.433 20 S N 0.154 115.896 115.700 0.070 0.000 2.399 20 S HA -0.106 4.374 4.470 0.016 0.000 0.231 20 S C 1.973 176.633 174.600 0.099 0.000 1.022 20 S CA 1.030 59.274 58.200 0.073 0.000 0.983 20 S CB -0.045 63.203 63.200 0.080 0.000 0.803 20 S HN 0.118 nan 8.310 nan 0.000 0.480 21 M N 1.064 120.709 119.600 0.076 0.000 2.349 21 M HA 0.169 4.658 4.480 0.016 0.000 0.266 21 M C 2.251 178.573 176.300 0.037 0.000 1.076 21 M CA 1.262 56.584 55.300 0.037 0.000 1.126 21 M CB -1.181 31.385 32.600 -0.056 0.000 1.392 21 M HN 0.413 nan 8.290 nan 0.000 0.440 22 E N 0.874 121.103 120.200 0.048 0.000 2.047 22 E HA -0.056 4.304 4.350 0.016 0.000 0.191 22 E C 1.950 178.619 176.600 0.115 0.000 0.987 22 E CA 1.863 58.299 56.400 0.061 0.000 0.799 22 E CB -0.117 29.626 29.700 0.071 0.000 0.752 22 E HN 0.357 nan 8.360 nan 0.000 0.449 23 A N 0.335 123.223 122.820 0.113 0.000 1.897 23 A HA -0.184 4.146 4.320 0.016 0.000 0.215 23 A C 2.208 179.879 177.584 0.145 0.000 1.181 23 A CA 1.585 53.687 52.037 0.108 0.000 0.620 23 A CB -0.971 18.047 19.000 0.030 0.000 0.821 23 A HN 0.468 nan 8.150 nan 0.000 0.443 24 H N 1.031 120.115 119.070 0.023 0.000 2.252 24 H HA -0.215 4.352 4.556 0.017 0.000 0.292 24 H C 2.033 177.389 175.328 0.047 0.000 1.082 24 H CA 2.069 58.128 56.048 0.019 0.000 1.229 24 H CB -0.713 29.042 29.762 -0.011 0.000 1.353 24 H HN 0.649 nan 8.280 nan 0.000 0.488 25 N N -0.797 118.044 118.700 0.235 0.000 2.060 25 N HA -0.212 4.537 4.740 0.016 0.000 0.195 25 N C 2.052 177.655 175.510 0.155 0.000 1.028 25 N CA 1.486 54.605 53.050 0.114 0.000 0.861 25 N CB -0.325 38.149 38.487 -0.022 0.000 1.029 25 N HN 0.198 nan 8.380 nan 0.000 0.428 26 F N 1.741 121.694 119.950 0.005 0.000 2.102 26 F HA -0.059 4.479 4.527 0.018 0.000 0.298 26 F C 2.270 178.091 175.800 0.035 0.000 1.105 26 F CA 0.912 58.890 58.000 -0.038 0.000 1.239 26 F CB -0.717 38.209 39.000 -0.124 0.000 0.991 26 F HN 0.032 nan 8.300 nan 0.000 0.474 27 L N -0.553 120.863 121.223 0.321 0.000 1.976 27 L HA -0.220 4.130 4.340 0.016 0.000 0.209 27 L C 2.762 179.832 176.870 0.332 0.000 1.071 27 L CA 1.405 56.416 54.840 0.285 0.000 0.746 27 L CB -1.243 40.863 42.059 0.079 0.000 0.890 27 L HN 0.134 nan 8.230 nan 0.000 0.432 28 A N -0.024 122.945 122.820 0.248 0.000 1.940 28 A HA -0.323 4.007 4.320 0.016 0.000 0.221 28 A C 2.278 179.952 177.584 0.149 0.000 1.190 28 A CA 2.373 54.533 52.037 0.206 0.000 0.647 28 A CB -0.543 18.606 19.000 0.248 0.000 0.821 28 A HN 0.322 nan 8.150 nan 0.000 0.457 29 K N -0.658 119.831 120.400 0.148 0.000 2.147 29 K HA -0.073 4.256 4.320 0.016 0.000 0.205 29 K C 1.816 178.467 176.600 0.085 0.000 1.049 29 K CA 1.240 57.579 56.287 0.087 0.000 0.936 29 K CB 0.022 32.546 32.500 0.040 0.000 0.722 29 K HN 0.200 nan 8.250 nan 0.000 0.446 30 K N -1.051 119.439 120.400 0.150 0.000 2.366 30 K HA 0.053 4.383 4.320 0.016 0.000 0.198 30 K C 1.087 177.567 176.600 -0.199 0.000 1.044 30 K CA 1.071 57.386 56.287 0.047 0.000 0.973 30 K CB 0.556 33.184 32.500 0.213 0.000 0.767 30 K HN 0.380 nan 8.250 nan 0.000 0.475 31 G N 0.531 109.247 108.800 -0.141 0.000 2.159 31 G HA2 -0.191 3.779 3.960 0.016 0.000 0.170 31 G HA3 -0.191 3.779 3.960 0.016 0.000 0.170 31 G C -0.130 174.639 174.900 -0.217 0.000 1.007 31 G CA -0.606 44.380 45.100 -0.191 0.000 0.672 31 G HN 0.104 nan 8.290 nan 0.000 0.507 32 F N 0.883 120.852 119.950 0.030 0.000 2.410 32 F HA 0.500 5.036 4.527 0.015 0.000 0.334 32 F C 0.963 176.779 175.800 0.026 0.000 1.134 32 F CA -0.851 57.162 58.000 0.022 0.000 1.227 32 F CB 0.687 39.690 39.000 0.005 0.000 1.194 32 F HN 0.031 nan 8.300 nan 0.000 0.571 33 N N 2.211 121.057 118.700 0.243 0.000 2.895 33 N HA 0.122 4.872 4.740 0.016 0.000 0.277 33 N C -1.186 174.417 175.510 0.155 0.000 1.185 33 N CA 0.035 53.184 53.050 0.164 0.000 1.106 33 N CB -0.013 38.562 38.487 0.147 0.000 1.422 33 N HN 0.436 nan 8.380 nan 0.000 0.521 34 V N 2.945 122.907 119.914 0.081 0.000 2.732 34 V HA 0.668 4.798 4.120 0.016 0.000 0.310 34 V C -0.252 175.721 176.094 -0.201 0.000 1.053 34 V CA -0.554 61.697 62.300 -0.082 0.000 0.957 34 V CB 1.303 32.999 31.823 -0.211 0.000 1.018 34 V HN 0.569 nan 8.190 nan 0.000 0.452 35 R N 2.617 122.976 120.500 -0.235 0.000 2.846 35 R HA 0.829 5.179 4.340 0.016 0.000 0.263 35 R C -1.430 174.700 176.300 -0.284 0.000 1.080 35 R CA -0.388 55.605 56.100 -0.179 0.000 0.961 35 R CB 2.480 32.891 30.300 0.185 0.000 1.231 35 R HN 0.906 nan 8.270 nan 0.000 0.465 36 S N -0.135 115.360 115.700 -0.341 0.000 2.537 36 S HA 0.667 5.147 4.470 0.016 0.000 0.271 36 S C -1.602 172.672 174.600 -0.543 0.000 1.148 36 S CA -0.905 57.162 58.200 -0.221 0.000 0.868 36 S CB 1.259 64.535 63.200 0.128 0.000 1.115 36 S HN 0.510 nan 8.310 nan 0.000 0.461 37 Y N -0.395 119.974 120.300 0.114 0.000 2.625 37 Y HA 0.771 5.331 4.550 0.017 0.000 0.338 37 Y C 0.495 176.469 175.900 0.123 0.000 1.123 37 Y CA -0.650 57.533 58.100 0.138 0.000 1.046 37 Y CB 2.052 40.624 38.460 0.187 0.000 1.299 37 Y HN 1.123 nan 8.280 nan 0.000 0.464 38 G N -0.720 108.264 108.800 0.306 0.000 2.420 38 G HA2 0.481 4.450 3.960 0.016 0.000 0.331 38 G HA3 0.481 4.450 3.960 0.016 0.000 0.331 38 G C 0.173 175.121 174.900 0.080 0.000 1.168 38 G CA -0.508 44.754 45.100 0.270 0.000 0.936 38 G HN 0.694 nan 8.290 nan 0.000 0.479 39 T N -0.939 113.676 114.554 0.101 0.000 3.060 39 T HA 0.289 4.649 4.350 0.016 0.000 0.249 39 T C 1.315 176.059 174.700 0.074 0.000 1.079 39 T CA 0.370 62.496 62.100 0.044 0.000 1.013 39 T CB 0.305 69.191 68.868 0.029 0.000 0.975 39 T HN 0.707 nan 8.240 nan 0.000 0.518 40 G N 1.057 109.983 108.800 0.209 0.000 2.667 40 G HA2 0.280 4.250 3.960 0.016 0.000 0.250 40 G HA3 0.280 4.250 3.960 0.016 0.000 0.250 40 G C 0.528 175.623 174.900 0.325 0.000 1.212 40 G CA -0.533 44.733 45.100 0.277 0.000 0.874 40 G HN 0.389 nan 8.290 nan 0.000 0.561 41 E N -0.483 119.877 120.200 0.267 0.000 2.230 41 E HA 0.061 4.421 4.350 0.016 0.000 0.192 41 E C 0.498 177.319 176.600 0.369 0.000 0.987 41 E CA 0.485 57.030 56.400 0.242 0.000 0.841 41 E CB 0.355 30.132 29.700 0.129 0.000 0.783 41 E HN 0.118 nan 8.360 nan 0.000 0.481 42 R N -0.080 120.603 120.500 0.306 0.000 2.740 42 R HA 0.299 4.649 4.340 0.016 0.000 0.273 42 R C -1.344 174.808 176.300 -0.248 0.000 0.998 42 R CA -0.768 55.351 56.100 0.032 0.000 0.900 42 R CB 1.927 32.225 30.300 -0.004 0.000 1.223 42 R HN -0.185 nan 8.270 nan 0.000 0.466 43 V N 3.294 122.852 119.914 -0.593 0.000 2.390 43 V HA 0.172 4.302 4.120 0.016 0.000 0.260 43 V C 0.390 176.422 176.094 -0.104 0.000 1.043 43 V CA 0.127 62.163 62.300 -0.440 0.000 1.047 43 V CB 0.195 31.765 31.823 -0.421 0.000 1.066 43 V HN 0.472 nan 8.190 nan 0.000 0.481 44 K N 4.985 125.360 120.400 -0.041 0.000 2.159 44 K HA 0.701 5.031 4.320 0.016 0.000 0.266 44 K C -1.490 175.136 176.600 0.044 0.000 0.975 44 K CA -0.714 55.572 56.287 -0.001 0.000 0.865 44 K CB 1.335 33.843 32.500 0.013 0.000 1.087 44 K HN 0.424 nan 8.250 nan 0.000 0.446 45 L N 5.080 126.334 121.223 0.051 0.000 2.434 45 L HA 0.513 4.863 4.340 0.016 0.000 0.260 45 L C -2.542 174.385 176.870 0.096 0.000 0.983 45 L CA -2.109 52.782 54.840 0.086 0.000 0.820 45 L CB 2.138 44.273 42.059 0.127 0.000 1.361 45 L HN 0.628 nan 8.230 nan 0.000 0.410 46 P HA 0.519 nan 4.420 nan 0.000 0.275 46 P C -0.732 176.764 177.300 0.326 0.000 1.228 46 P CA -0.394 62.823 63.100 0.195 0.000 0.786 46 P CB 0.894 32.706 31.700 0.186 0.000 0.927 47 G N 2.563 111.589 108.800 0.377 0.000 2.167 47 G HA2 0.412 4.382 3.960 0.016 0.000 0.300 47 G HA3 0.412 4.382 3.960 0.016 0.000 0.300 47 G C -0.004 175.060 174.900 0.273 0.000 1.842 47 G CA -0.352 45.091 45.100 0.571 0.000 1.035 47 G HN 0.377 nan 8.290 nan 0.000 0.489 48 M N -1.313 118.356 119.600 0.116 0.000 2.878 48 M HA -0.212 4.278 4.480 0.016 0.000 0.172 48 M C 0.731 176.956 176.300 -0.126 0.000 0.660 48 M CA 2.189 57.200 55.300 -0.483 0.000 0.658 48 M CB -1.806 30.548 32.600 -0.411 0.000 2.382 48 M HN 1.756 nan 8.290 nan 0.000 0.271 49 A N 0.173 122.998 122.820 0.008 0.000 2.475 49 A HA 0.668 4.997 4.320 0.016 0.000 0.301 49 A C 0.350 177.995 177.584 0.101 0.000 1.059 49 A CA -0.085 51.992 52.037 0.066 0.000 0.710 49 A CB 0.471 19.459 19.000 -0.020 0.000 1.288 49 A HN 0.527 nan 8.150 nan 0.000 0.408 50 F N 1.464 121.444 119.950 0.051 0.000 2.333 50 F HA -0.100 4.436 4.527 0.015 0.000 0.300 50 F C 1.298 177.120 175.800 0.037 0.000 1.083 50 F CA 1.917 59.949 58.000 0.053 0.000 1.395 50 F CB -0.376 38.651 39.000 0.045 0.000 1.056 50 F HN 0.632 nan 8.300 nan 0.000 0.529 51 D N 0.767 120.563 120.400 -1.006 0.000 2.077 51 D HA -0.149 4.501 4.640 0.016 0.000 0.196 51 D C 0.759 176.825 176.300 -0.390 0.000 0.986 51 D CA 1.341 54.785 54.000 -0.926 0.000 0.829 51 D CB -0.169 40.261 40.800 -0.617 0.000 0.983 51 D HN 0.040 nan 8.370 nan 0.000 0.453 52 K N 1.085 121.351 120.400 -0.223 0.000 2.414 52 K HA 0.327 4.657 4.320 0.016 0.000 0.251 52 K C -2.583 173.984 176.600 -0.055 0.000 1.037 52 K CA -2.237 53.975 56.287 -0.125 0.000 0.980 52 K CB 1.536 33.976 32.500 -0.101 0.000 1.280 52 K HN 0.237 nan 8.250 nan 0.000 0.451 53 P HA 0.198 nan 4.420 nan 0.000 0.276 53 P C -0.835 176.432 177.300 -0.055 0.000 1.252 53 P CA -0.569 62.527 63.100 -0.007 0.000 0.802 53 P CB 0.854 32.545 31.700 -0.015 0.000 1.035 54 N N -0.387 118.280 118.700 -0.055 0.000 2.419 54 N HA 0.341 5.091 4.740 0.016 0.000 0.264 54 N C -0.812 174.451 175.510 -0.411 0.000 1.031 54 N CA -0.371 52.546 53.050 -0.221 0.000 0.951 54 N CB 0.743 39.169 38.487 -0.102 0.000 1.101 54 N HN 0.095 nan 8.380 nan 0.000 0.488 55 V N 3.452 122.982 119.914 -0.640 0.000 2.448 55 V HA 0.471 4.600 4.120 0.016 0.000 0.295 55 V C -1.004 174.653 176.094 -0.728 0.000 1.025 55 V CA -0.551 61.441 62.300 -0.513 0.000 0.859 55 V CB 0.364 32.031 31.823 -0.260 0.000 0.988 55 V HN 0.573 nan 8.190 nan 0.000 0.431 56 Y N 1.553 121.778 120.300 -0.127 0.000 2.605 56 Y HA 0.573 5.133 4.550 0.016 0.000 0.343 56 Y C 0.251 176.047 175.900 -0.172 0.000 1.036 56 Y CA -1.260 56.758 58.100 -0.136 0.000 1.065 56 Y CB 1.295 39.665 38.460 -0.151 0.000 1.288 56 Y HN 0.433 nan 8.280 nan 0.000 0.481 57 E N 1.355 121.583 120.200 0.046 0.000 2.313 57 E HA 0.175 4.535 4.350 0.016 0.000 0.276 57 E C -1.007 175.589 176.600 -0.006 0.000 1.031 57 E CA -0.461 55.955 56.400 0.027 0.000 0.857 57 E CB 0.696 30.436 29.700 0.066 0.000 1.040 57 E HN 0.435 nan 8.360 nan 0.000 0.408 58 F N 0.989 120.958 119.950 0.032 0.000 2.623 58 F HA 0.090 4.627 4.527 0.017 0.000 0.383 58 F C 1.795 177.586 175.800 -0.015 0.000 1.077 58 F CA 2.008 60.013 58.000 0.008 0.000 1.268 58 F CB 0.276 39.295 39.000 0.033 0.000 1.053 58 F HN 0.745 nan 8.300 nan 0.000 0.571 59 G N 1.420 110.276 108.800 0.093 0.000 2.352 59 G HA2 -0.235 3.735 3.960 0.016 0.000 0.204 59 G HA3 -0.235 3.735 3.960 0.016 0.000 0.204 59 G C 0.269 175.130 174.900 -0.064 0.000 1.004 59 G CA -0.245 44.868 45.100 0.021 0.000 0.648 59 G HN 0.656 nan 8.290 nan 0.000 0.491 60 T N 3.598 118.093 114.554 -0.098 0.000 2.793 60 T HA 0.378 4.738 4.350 0.016 0.000 0.289 60 T C 0.671 175.216 174.700 -0.259 0.000 0.956 60 T CA 0.355 62.369 62.100 -0.145 0.000 1.177 60 T CB 0.803 69.585 68.868 -0.143 0.000 0.897 60 T HN 0.418 nan 8.240 nan 0.000 0.533 61 K N 2.622 122.905 120.400 -0.196 0.000 2.469 61 K HA -0.004 4.325 4.320 0.016 0.000 0.274 61 K C 0.603 177.058 176.600 -0.243 0.000 0.983 61 K CA -0.016 56.146 56.287 -0.208 0.000 0.974 61 K CB 0.295 32.739 32.500 -0.093 0.000 0.913 61 K HN 0.541 nan 8.250 nan 0.000 0.493 62 Y N 1.474 121.710 120.300 -0.107 0.000 2.207 62 Y HA -0.264 4.296 4.550 0.016 0.000 0.287 62 Y C 2.293 178.139 175.900 -0.090 0.000 1.156 62 Y CA 1.849 59.878 58.100 -0.119 0.000 1.182 62 Y CB -0.343 38.054 38.460 -0.105 0.000 0.979 62 Y HN 0.733 nan 8.280 nan 0.000 0.521 63 E N -0.349 119.890 120.200 0.064 0.000 2.110 63 E HA -0.211 4.149 4.350 0.016 0.000 0.193 63 E C 1.153 177.780 176.600 0.045 0.000 0.988 63 E CA 1.636 58.049 56.400 0.023 0.000 0.804 63 E CB -0.361 29.324 29.700 -0.025 0.000 0.745 63 E HN 0.362 nan 8.360 nan 0.000 0.458 64 D N 1.115 121.501 120.400 -0.022 0.000 2.144 64 D HA -0.057 4.593 4.640 0.016 0.000 0.200 64 D C 2.118 178.360 176.300 -0.097 0.000 0.978 64 D CA 0.879 54.852 54.000 -0.044 0.000 0.833 64 D CB -0.136 40.622 40.800 -0.069 0.000 0.961 64 D HN 0.312 nan 8.370 nan 0.000 0.470 65 I N -0.040 120.399 120.570 -0.217 0.000 2.252 65 I HA -0.275 3.904 4.170 0.016 0.000 0.245 65 I C 2.282 178.309 176.117 -0.150 0.000 1.102 65 I CA 0.769 61.831 61.300 -0.397 0.000 1.385 65 I CB -0.306 37.296 38.000 -0.664 0.000 1.064 65 I HN -0.030 nan 8.210 nan 0.000 0.414 66 Y N 2.583 122.798 120.300 -0.141 0.000 2.151 66 Y HA -0.344 4.210 4.550 0.006 0.000 0.284 66 Y C 2.800 178.672 175.900 -0.045 0.000 1.166 66 Y CA 2.205 60.259 58.100 -0.077 0.000 1.163 66 Y CB -0.152 38.281 38.460 -0.045 0.000 0.974 66 Y HN 0.136 nan 8.280 nan 0.000 0.511 67 R N -0.621 119.953 120.500 0.124 0.000 2.140 67 R HA -0.033 4.317 4.340 0.016 0.000 0.213 67 R C 1.815 178.123 176.300 0.013 0.000 1.059 67 R CA 1.318 57.462 56.100 0.074 0.000 1.000 67 R CB -0.871 29.503 30.300 0.123 0.000 0.910 67 R HN 0.319 nan 8.270 nan 0.000 0.455 68 D N 0.836 121.240 120.400 0.007 0.000 2.190 68 D HA -0.173 4.477 4.640 0.016 0.000 0.200 68 D C 1.584 177.893 176.300 0.015 0.000 0.992 68 D CA 1.037 55.056 54.000 0.033 0.000 0.854 68 D CB 0.146 40.999 40.800 0.087 0.000 0.936 68 D HN 0.196 nan 8.370 nan 0.000 0.462 69 L N 0.460 121.638 121.223 -0.075 0.000 2.162 69 L HA 0.124 4.473 4.340 0.016 0.000 0.205 69 L C 2.241 179.123 176.870 0.020 0.000 1.086 69 L CA 1.258 56.018 54.840 -0.135 0.000 0.778 69 L CB -0.946 40.839 42.059 -0.456 0.000 0.928 69 L HN 0.129 nan 8.230 nan 0.000 0.446 70 E N -0.888 119.258 120.200 -0.091 0.000 2.204 70 E HA -0.204 4.156 4.350 0.016 0.000 0.195 70 E C 2.232 178.850 176.600 0.030 0.000 0.990 70 E CA 1.245 57.607 56.400 -0.063 0.000 0.821 70 E CB 0.184 29.805 29.700 -0.131 0.000 0.750 70 E HN 0.528 nan 8.360 nan 0.000 0.477 71 S N -0.026 115.698 115.700 0.041 0.000 2.388 71 S HA -0.056 4.424 4.470 0.016 0.000 0.223 71 S C 1.825 176.471 174.600 0.077 0.000 1.034 71 S CA 0.597 58.829 58.200 0.053 0.000 0.963 71 S CB -0.068 63.158 63.200 0.045 0.000 0.827 71 S HN 0.109 nan 8.310 nan 0.000 0.481 72 K N 0.675 121.143 120.400 0.113 0.000 2.152 72 K HA -0.044 4.285 4.320 0.016 0.000 0.206 72 K C -0.061 176.628 176.600 0.148 0.000 1.048 72 K CA 1.456 57.832 56.287 0.148 0.000 0.933 72 K CB -0.013 32.625 32.500 0.230 0.000 0.721 72 K HN 0.463 nan 8.250 nan 0.000 0.447 73 D N -0.919 119.588 120.400 0.179 0.000 3.279 73 D HA -0.024 4.625 4.640 0.016 0.000 0.170 73 D C 0.085 176.464 176.300 0.131 0.000 1.215 73 D CA -0.050 54.012 54.000 0.105 0.000 1.618 73 D CB -0.429 40.376 40.800 0.009 0.000 1.028 73 D HN -0.082 nan 8.370 nan 0.000 0.783 74 K N 0.535 120.994 120.400 0.099 0.000 2.189 74 K HA -0.231 4.098 4.320 0.016 0.000 0.207 74 K C 1.301 177.939 176.600 0.063 0.000 1.046 74 K CA 1.376 57.708 56.287 0.075 0.000 0.928 74 K CB 0.358 32.882 32.500 0.039 0.000 0.720 74 K HN 0.203 nan 8.250 nan 0.000 0.458 75 E N 0.169 120.397 120.200 0.047 0.000 2.016 75 E HA -0.167 4.192 4.350 0.016 0.000 0.190 75 E C 1.724 178.335 176.600 0.018 0.000 0.985 75 E CA 0.957 57.377 56.400 0.033 0.000 0.802 75 E CB -0.537 29.183 29.700 0.033 0.000 0.762 75 E HN 0.348 nan 8.360 nan 0.000 0.448 76 F N 0.367 120.202 119.950 -0.192 0.000 2.287 76 F HA -0.237 4.299 4.527 0.015 0.000 0.301 76 F C 1.427 177.049 175.800 -0.298 0.000 1.069 76 F CA 1.178 58.991 58.000 -0.311 0.000 1.372 76 F CB -0.028 38.656 39.000 -0.526 0.000 1.056 76 F HN 0.029 nan 8.300 nan 0.000 0.523 77 Y N -1.045 119.233 120.300 -0.037 0.000 2.449 77 Y HA 0.109 4.667 4.550 0.012 0.000 0.254 77 Y C 2.451 178.281 175.900 -0.116 0.000 1.140 77 Y CA 0.635 58.667 58.100 -0.113 0.000 1.272 77 Y CB -0.776 37.665 38.460 -0.031 0.000 1.114 77 Y HN 0.137 nan 8.280 nan 0.000 0.525 78 T N -3.016 111.555 114.554 0.029 0.000 2.983 78 T HA -0.065 4.294 4.350 0.016 0.000 0.250 78 T C 1.613 176.295 174.700 -0.029 0.000 1.037 78 T CA 0.734 62.845 62.100 0.018 0.000 1.142 78 T CB -0.095 68.788 68.868 0.026 0.000 0.876 78 T HN 0.244 nan 8.240 nan 0.000 0.455 79 Q N 1.933 121.688 119.800 -0.076 0.000 2.170 79 Q HA -0.050 4.300 4.340 0.016 0.000 0.203 79 Q C 1.706 177.620 176.000 -0.142 0.000 0.976 79 Q CA 1.480 57.225 55.803 -0.097 0.000 0.858 79 Q CB -0.225 28.459 28.738 -0.091 0.000 0.907 79 Q HN 0.741 nan 8.270 nan 0.000 0.433 80 N N -0.861 117.694 118.700 -0.241 0.000 2.313 80 N HA 0.040 4.789 4.740 0.016 0.000 0.207 80 N C 0.861 176.314 175.510 -0.095 0.000 1.141 80 N CA 0.908 53.814 53.050 -0.239 0.000 0.830 80 N CB 0.769 38.955 38.487 -0.502 0.000 1.008 80 N HN 0.272 nan 8.380 nan 0.000 0.481 81 G N 0.691 109.469 108.800 -0.038 0.000 2.320 81 G HA2 -0.338 3.632 3.960 0.016 0.000 0.242 81 G HA3 -0.338 3.632 3.960 0.016 0.000 0.242 81 G C 0.895 175.843 174.900 0.081 0.000 1.033 81 G CA 0.400 45.519 45.100 0.032 0.000 0.620 81 G HN 0.326 nan 8.290 nan 0.000 0.517 82 L N 0.419 121.680 121.223 0.063 0.000 1.990 82 L HA -0.109 4.240 4.340 0.016 0.000 0.213 82 L C 3.064 179.971 176.870 0.062 0.000 1.072 82 L CA 2.062 56.937 54.840 0.058 0.000 0.755 82 L CB -0.697 41.385 42.059 0.040 0.000 0.889 82 L HN 0.380 nan 8.230 nan 0.000 0.432 83 L N -1.050 120.207 121.223 0.056 0.000 2.042 83 L HA -0.310 4.039 4.340 0.016 0.000 0.210 83 L C 2.755 179.791 176.870 0.276 0.000 1.076 83 L CA 1.613 56.502 54.840 0.082 0.000 0.749 83 L CB -1.025 40.987 42.059 -0.079 0.000 0.893 83 L HN 0.492 nan 8.230 nan 0.000 0.432 84 H N 0.450 119.590 119.070 0.117 0.000 2.321 84 H HA -0.252 4.312 4.556 0.013 0.000 0.300 84 H C 2.321 177.667 175.328 0.030 0.000 1.087 84 H CA 2.192 58.287 56.048 0.077 0.000 1.319 84 H CB -0.046 29.736 29.762 0.034 0.000 1.379 84 H HN 0.308 nan 8.280 nan 0.000 0.501 85 M N 0.491 120.066 119.600 -0.042 0.000 2.106 85 M HA -0.190 4.299 4.480 0.016 0.000 0.259 85 M C 2.083 178.271 176.300 -0.188 0.000 1.068 85 M CA 1.633 56.855 55.300 -0.129 0.000 1.100 85 M CB -0.136 32.461 32.600 -0.006 0.000 1.351 85 M HN 0.285 nan 8.290 nan 0.000 0.404 86 L N 0.274 121.457 121.223 -0.067 0.000 2.056 86 L HA -0.216 4.134 4.340 0.016 0.000 0.207 86 L C 2.303 179.080 176.870 -0.154 0.000 1.078 86 L CA 1.599 56.408 54.840 -0.052 0.000 0.749 86 L CB -0.857 41.297 42.059 0.157 0.000 0.901 86 L HN 0.401 nan 8.230 nan 0.000 0.433 87 D N -0.028 120.296 120.400 -0.127 0.000 2.123 87 D HA -0.238 4.412 4.640 0.016 0.000 0.196 87 D C 2.298 178.414 176.300 -0.307 0.000 0.992 87 D CA 1.177 55.023 54.000 -0.257 0.000 0.833 87 D CB -0.015 40.660 40.800 -0.207 0.000 0.954 87 D HN -0.021 nan 8.370 nan 0.000 0.455 88 R N 0.412 120.680 120.500 -0.386 0.000 2.070 88 R HA -0.133 4.217 4.340 0.016 0.000 0.232 88 R C 1.839 177.915 176.300 -0.373 0.000 1.138 88 R CA 1.557 57.433 56.100 -0.374 0.000 0.936 88 R CB -0.991 29.063 30.300 -0.411 0.000 0.839 88 R HN 0.222 nan 8.270 nan 0.000 0.429 89 N N 1.052 119.459 118.700 -0.489 0.000 2.060 89 N HA -0.251 4.498 4.740 0.016 0.000 0.195 89 N C 1.827 176.932 175.510 -0.675 0.000 1.028 89 N CA 1.725 54.317 53.050 -0.762 0.000 0.861 89 N CB -0.626 37.007 38.487 -1.423 0.000 1.029 89 N HN 0.348 nan 8.380 nan 0.000 0.428 90 R N 1.229 121.428 120.500 -0.502 0.000 2.159 90 R HA -0.010 4.340 4.340 0.016 0.000 0.237 90 R C 1.940 178.146 176.300 -0.157 0.000 1.131 90 R CA 1.037 57.018 56.100 -0.199 0.000 0.982 90 R CB -0.012 30.209 30.300 -0.131 0.000 0.868 90 R HN 0.232 nan 8.270 nan 0.000 0.453 91 R N 0.061 120.441 120.500 -0.200 0.000 2.075 91 R HA -0.055 4.294 4.340 0.016 0.000 0.232 91 R C 2.326 178.542 176.300 -0.139 0.000 1.126 91 R CA 1.629 57.639 56.100 -0.151 0.000 0.963 91 R CB -0.232 29.974 30.300 -0.155 0.000 0.858 91 R HN 0.275 nan 8.270 nan 0.000 0.435 92 I N 0.616 121.068 120.570 -0.198 0.000 2.193 92 I HA -0.215 3.965 4.170 0.016 0.000 0.240 92 I C 0.552 176.584 176.117 -0.142 0.000 1.084 92 I CA 1.347 62.520 61.300 -0.212 0.000 1.365 92 I CB 0.141 37.914 38.000 -0.379 0.000 1.064 92 I HN 0.142 nan 8.210 nan 0.000 0.410 93 K N -1.549 118.793 120.400 -0.098 0.000 2.615 93 K HA 0.366 4.696 4.320 0.016 0.000 0.291 93 K C -0.282 176.405 176.600 0.144 0.000 1.017 93 K CA -0.852 55.447 56.287 0.019 0.000 0.882 93 K CB 1.337 33.855 32.500 0.031 0.000 1.522 93 K HN -0.348 nan 8.250 nan 0.000 0.412 94 K N -0.295 120.172 120.400 0.112 0.000 2.062 94 K HA 0.005 4.335 4.320 0.016 0.000 0.205 94 K C 0.541 177.172 176.600 0.052 0.000 1.051 94 K CA 1.743 58.087 56.287 0.096 0.000 0.941 94 K CB -0.168 32.347 32.500 0.025 0.000 0.719 94 K HN 0.732 nan 8.250 nan 0.000 0.440 95 C N -1.714 117.551 119.300 -0.058 0.000 3.239 95 C HA 0.496 4.966 4.460 0.016 0.000 0.317 95 C C -3.058 171.732 174.990 -0.334 0.000 1.310 95 C CA -2.703 56.024 59.018 -0.487 0.000 1.371 95 C CB 1.510 29.081 27.740 -0.282 0.000 1.714 95 C HN -0.037 nan 8.230 nan 0.000 0.473 96 P HA 0.356 nan 4.420 nan 0.000 0.269 96 P C -0.758 176.658 177.300 0.193 0.000 1.209 96 P CA 0.649 63.748 63.100 -0.003 0.000 0.776 96 P CB 0.326 31.998 31.700 -0.047 0.000 0.876 97 E N 0.852 121.222 120.200 0.283 0.000 2.266 97 E HA 0.419 4.779 4.350 0.016 0.000 0.268 97 E C -0.583 176.141 176.600 0.208 0.000 0.879 97 E CA -1.036 55.523 56.400 0.265 0.000 0.762 97 E CB 2.332 32.145 29.700 0.189 0.000 1.199 97 E HN 0.274 nan 8.360 nan 0.000 0.422 98 R N 2.785 123.211 120.500 -0.124 0.000 2.202 98 R HA 0.131 4.480 4.340 0.016 0.000 0.334 98 R C 0.396 176.608 176.300 -0.146 0.000 1.036 98 R CA -0.232 55.533 56.100 -0.558 0.000 0.878 98 R CB 0.230 29.922 30.300 -1.013 0.000 1.067 98 R HN 0.660 nan 8.270 nan 0.000 0.457 99 F N 3.784 123.615 119.950 -0.199 0.000 2.063 99 F HA -0.331 4.206 4.527 0.016 0.000 0.298 99 F C 1.528 177.081 175.800 -0.413 0.000 1.105 99 F CA 2.164 59.935 58.000 -0.381 0.000 1.215 99 F CB 0.076 38.917 39.000 -0.265 0.000 0.972 99 F HN 0.665 nan 8.300 nan 0.000 0.483 100 Q N 0.005 119.487 119.800 -0.530 0.000 2.308 100 Q HA -0.198 4.152 4.340 0.016 0.000 0.209 100 Q C 1.463 177.094 176.000 -0.615 0.000 0.985 100 Q CA 1.816 57.035 55.803 -0.973 0.000 0.881 100 Q CB -0.389 27.936 28.738 -0.688 0.000 0.917 100 Q HN 0.501 nan 8.270 nan 0.000 0.443 101 D N -1.128 119.043 120.400 -0.383 0.000 2.360 101 D HA 0.023 4.672 4.640 0.016 0.000 0.210 101 D C 0.266 176.461 176.300 -0.175 0.000 1.047 101 D CA 0.281 54.156 54.000 -0.208 0.000 0.854 101 D CB 0.267 40.988 40.800 -0.131 0.000 0.936 101 D HN 0.082 nan 8.370 nan 0.000 0.514 102 T N 0.044 114.430 114.554 -0.280 0.000 2.849 102 T HA 0.137 4.497 4.350 0.016 0.000 0.284 102 T C 0.938 175.518 174.700 -0.200 0.000 1.004 102 T CA -0.139 61.841 62.100 -0.201 0.000 1.021 102 T CB 0.966 69.657 68.868 -0.295 0.000 1.013 102 T HN -0.276 nan 8.240 nan 0.000 0.527 103 K N 1.623 121.938 120.400 -0.141 0.000 2.447 103 K HA 0.224 4.554 4.320 0.016 0.000 0.205 103 K C 0.145 176.606 176.600 -0.232 0.000 1.059 103 K CA -0.123 56.063 56.287 -0.167 0.000 1.065 103 K CB 0.663 33.092 32.500 -0.118 0.000 0.885 103 K HN 0.591 nan 8.250 nan 0.000 0.545 104 E N 1.562 121.629 120.200 -0.222 0.000 2.392 104 E HA 0.109 4.469 4.350 0.016 0.000 0.256 104 E C -0.153 176.022 176.600 -0.708 0.000 1.145 104 E CA 0.275 56.447 56.400 -0.380 0.000 0.929 104 E CB 0.799 30.360 29.700 -0.232 0.000 0.998 104 E HN 0.063 nan 8.360 nan 0.000 0.442 105 Q N 0.522 119.742 119.800 -0.966 0.000 2.372 105 Q HA 0.508 4.858 4.340 0.016 0.000 0.273 105 Q C -1.193 174.264 176.000 -0.904 0.000 1.078 105 Q CA -0.536 54.664 55.803 -1.005 0.000 0.806 105 Q CB 1.574 29.719 28.738 -0.989 0.000 1.332 105 Q HN 0.306 nan 8.270 nan 0.000 0.435 106 F N -0.310 119.785 119.950 0.241 0.000 2.593 106 F HA 0.354 4.890 4.527 0.016 0.000 0.320 106 F C 0.846 176.785 175.800 0.231 0.000 1.060 106 F CA -0.843 57.286 58.000 0.215 0.000 0.940 106 F CB 1.282 40.399 39.000 0.196 0.000 1.268 106 F HN 0.475 nan 8.300 nan 0.000 0.475 107 D N 0.700 121.298 120.400 0.330 0.000 2.137 107 D HA 0.121 4.771 4.640 0.016 0.000 0.202 107 D C 0.359 176.776 176.300 0.195 0.000 0.970 107 D CA 1.680 55.810 54.000 0.217 0.000 0.837 107 D CB 0.538 41.441 40.800 0.170 0.000 0.981 107 D HN 0.214 nan 8.370 nan 0.000 0.475 108 I N 0.764 121.447 120.570 0.188 0.000 2.582 108 I HA 0.356 4.535 4.170 0.016 0.000 0.292 108 I C -0.742 175.401 176.117 0.043 0.000 1.066 108 I CA -0.673 60.690 61.300 0.105 0.000 1.053 108 I CB 2.873 40.886 38.000 0.022 0.000 1.241 108 I HN -0.306 nan 8.210 nan 0.000 0.421 109 I N 5.917 126.486 120.570 -0.003 0.000 2.439 109 I HA 0.355 4.535 4.170 0.016 0.000 0.285 109 I C -0.733 175.323 176.117 -0.101 0.000 1.021 109 I CA -0.778 60.457 61.300 -0.108 0.000 1.091 109 I CB 2.085 40.020 38.000 -0.108 0.000 1.242 109 I HN 0.163 nan 8.210 nan 0.000 0.439 110 V N 4.662 124.500 119.914 -0.128 0.000 2.398 110 V HA 0.467 4.596 4.120 0.016 0.000 0.286 110 V C 0.411 176.460 176.094 -0.076 0.000 1.026 110 V CA -0.520 61.728 62.300 -0.088 0.000 0.868 110 V CB 1.486 33.242 31.823 -0.111 0.000 0.982 110 V HN 0.825 nan 8.190 nan 0.000 0.443 111 T N 0.886 115.432 114.554 -0.014 0.000 2.925 111 T HA 0.538 4.897 4.350 0.016 0.000 0.285 111 T C 0.656 175.370 174.700 0.023 0.000 1.021 111 T CA -0.201 61.900 62.100 0.001 0.000 1.042 111 T CB 1.799 70.696 68.868 0.050 0.000 1.037 111 T HN 0.607 nan 8.240 nan 0.000 0.481 112 V N -1.678 118.250 119.914 0.022 0.000 3.621 112 V HA 0.385 4.515 4.120 0.016 0.000 0.285 112 V C 0.151 176.264 176.094 0.032 0.000 1.346 112 V CA 0.224 62.539 62.300 0.026 0.000 1.104 112 V CB -1.660 30.182 31.823 0.031 0.000 0.913 112 V HN 1.094 nan 8.190 nan 0.000 0.432 113 E N -1.006 119.220 120.200 0.042 0.000 2.378 113 E HA 0.293 4.652 4.350 0.016 0.000 0.283 113 E C 0.333 176.970 176.600 0.062 0.000 0.979 113 E CA -0.336 56.087 56.400 0.039 0.000 0.795 113 E CB 1.270 30.995 29.700 0.042 0.000 1.221 113 E HN 0.042 nan 8.360 nan 0.000 0.428 114 E N 2.125 122.346 120.200 0.036 0.000 2.136 114 E HA -0.298 4.062 4.350 0.016 0.000 0.202 114 E C 1.584 178.261 176.600 0.129 0.000 1.019 114 E CA 2.090 58.525 56.400 0.058 0.000 0.819 114 E CB 0.137 29.839 29.700 0.004 0.000 0.739 114 E HN 0.527 nan 8.360 nan 0.000 0.458 115 R N -0.250 120.303 120.500 0.087 0.000 2.073 115 R HA -0.134 4.215 4.340 0.016 0.000 0.234 115 R C 2.458 178.807 176.300 0.081 0.000 1.134 115 R CA 1.528 57.677 56.100 0.082 0.000 0.952 115 R CB -0.374 29.964 30.300 0.063 0.000 0.850 115 R HN 0.177 nan 8.270 nan 0.000 0.433 116 V N 0.348 120.307 119.914 0.075 0.000 2.295 116 V HA -0.298 3.832 4.120 0.016 0.000 0.246 116 V C 1.990 178.101 176.094 0.028 0.000 1.049 116 V CA 1.885 64.209 62.300 0.040 0.000 1.024 116 V CB -0.753 31.088 31.823 0.030 0.000 0.648 116 V HN 0.305 nan 8.190 nan 0.000 0.447 117 Y N 1.666 121.937 120.300 -0.048 0.000 2.040 117 Y HA -0.347 4.212 4.550 0.016 0.000 0.275 117 Y C 2.469 178.347 175.900 -0.036 0.000 1.171 117 Y CA 2.388 60.455 58.100 -0.054 0.000 1.123 117 Y CB -0.503 37.938 38.460 -0.031 0.000 0.963 117 Y HN 0.320 nan 8.280 nan 0.000 0.493 118 D N -0.107 120.371 120.400 0.131 0.000 2.149 118 D HA -0.174 4.475 4.640 0.016 0.000 0.198 118 D C 2.145 178.428 176.300 -0.028 0.000 0.990 118 D CA 1.371 55.395 54.000 0.039 0.000 0.839 118 D CB -0.384 40.480 40.800 0.107 0.000 0.948 118 D HN 0.314 nan 8.370 nan 0.000 0.460 119 L N 0.295 121.515 121.223 -0.005 0.000 2.093 119 L HA -0.113 4.237 4.340 0.016 0.000 0.208 119 L C 2.469 179.350 176.870 0.019 0.000 1.085 119 L CA 0.872 55.721 54.840 0.015 0.000 0.755 119 L CB -0.681 41.393 42.059 0.025 0.000 0.904 119 L HN -0.070 nan 8.230 nan 0.000 0.435 120 V N -1.429 118.433 119.914 -0.085 0.000 2.237 120 V HA -0.279 3.851 4.120 0.016 0.000 0.245 120 V C 2.435 178.517 176.094 -0.019 0.000 1.046 120 V CA 1.586 63.815 62.300 -0.118 0.000 1.007 120 V CB -0.401 31.163 31.823 -0.431 0.000 0.638 120 V HN 0.191 nan 8.190 nan 0.000 0.445 121 V N -0.593 119.197 119.914 -0.207 0.000 2.252 121 V HA -0.408 3.722 4.120 0.016 0.000 0.249 121 V C 2.464 178.524 176.094 -0.056 0.000 1.056 121 V CA 2.651 64.837 62.300 -0.191 0.000 1.022 121 V CB -0.601 31.032 31.823 -0.317 0.000 0.641 121 V HN 0.461 nan 8.190 nan 0.000 0.445 122 M N -0.953 118.634 119.600 -0.022 0.000 2.108 122 M HA -0.275 4.215 4.480 0.016 0.000 0.257 122 M C 2.282 178.623 176.300 0.069 0.000 1.071 122 M CA 2.320 57.634 55.300 0.024 0.000 1.093 122 M CB -0.810 31.814 32.600 0.039 0.000 1.345 122 M HN 0.575 nan 8.290 nan 0.000 0.403 123 H N -0.119 118.972 119.070 0.036 0.000 2.389 123 H HA -0.092 4.474 4.556 0.017 0.000 0.299 123 H C 1.890 177.238 175.328 0.032 0.000 1.081 123 H CA 1.482 57.557 56.048 0.046 0.000 1.345 123 H CB 0.051 29.872 29.762 0.098 0.000 1.393 123 H HN 0.395 nan 8.280 nan 0.000 0.520 124 M N 0.246 119.831 119.600 -0.025 0.000 2.175 124 M HA -0.099 4.390 4.480 0.016 0.000 0.264 124 M C 1.913 178.145 176.300 -0.113 0.000 1.063 124 M CA 1.354 56.599 55.300 -0.092 0.000 1.119 124 M CB -0.162 32.444 32.600 0.011 0.000 1.377 124 M HN 0.278 nan 8.290 nan 0.000 0.415 125 E N 0.255 120.408 120.200 -0.079 0.000 2.358 125 E HA -0.077 4.282 4.350 0.016 0.000 0.195 125 E C 1.841 178.404 176.600 -0.061 0.000 1.010 125 E CA 1.087 57.452 56.400 -0.059 0.000 0.856 125 E CB 0.087 29.762 29.700 -0.042 0.000 0.795 125 E HN 0.470 nan 8.360 nan 0.000 0.504 126 S N -0.279 115.367 115.700 -0.089 0.000 2.603 126 S HA 0.074 4.554 4.470 0.016 0.000 0.220 126 S C 1.083 175.618 174.600 -0.107 0.000 0.967 126 S CA -0.051 58.102 58.200 -0.079 0.000 0.920 126 S CB 0.071 63.237 63.200 -0.055 0.000 0.773 126 S HN -0.004 nan 8.310 nan 0.000 0.529 127 M N 0.921 120.434 119.600 -0.145 0.000 2.278 127 M HA 0.603 5.093 4.480 0.016 0.000 0.227 127 M C -0.303 175.963 176.300 -0.057 0.000 1.138 127 M CA -0.257 54.974 55.300 -0.116 0.000 1.014 127 M CB -0.055 32.457 32.600 -0.148 0.000 1.289 127 M HN 0.130 nan 8.290 nan 0.000 0.567 128 E N -0.389 119.792 120.200 -0.032 0.000 2.321 128 E HA 0.347 4.706 4.350 0.016 0.000 0.278 128 E C -1.487 175.120 176.600 0.010 0.000 0.902 128 E CA -0.187 56.207 56.400 -0.009 0.000 0.758 128 E CB 1.771 31.463 29.700 -0.014 0.000 1.213 128 E HN 0.545 nan 8.360 nan 0.000 0.426 129 S N 1.291 117.008 115.700 0.028 0.000 2.568 129 S HA 0.210 4.689 4.470 0.016 0.000 0.282 129 S C 0.696 175.311 174.600 0.026 0.000 1.338 129 S CA -0.054 58.178 58.200 0.053 0.000 1.045 129 S CB 0.872 64.111 63.200 0.066 0.000 0.873 129 S HN 0.500 nan 8.310 nan 0.000 0.516 130 V N -1.505 118.432 119.914 0.039 0.000 3.356 130 V HA 0.239 4.368 4.120 0.016 0.000 0.274 130 V C 0.084 176.188 176.094 0.016 0.000 1.631 130 V CA -0.195 62.114 62.300 0.014 0.000 1.025 130 V CB 0.038 31.863 31.823 0.004 0.000 0.840 130 V HN 0.604 nan 8.190 nan 0.000 0.419 131 D N 0.441 120.868 120.400 0.044 0.000 2.454 131 D HA 0.182 4.832 4.640 0.016 0.000 0.219 131 D C 0.951 177.279 176.300 0.045 0.000 1.081 131 D CA 0.706 54.731 54.000 0.042 0.000 0.867 131 D CB 0.163 40.998 40.800 0.058 0.000 1.054 131 D HN 0.509 nan 8.370 nan 0.000 0.500 132 N N 0.702 119.439 118.700 0.061 0.000 2.741 132 N HA -0.203 4.547 4.740 0.016 0.000 0.250 132 N C -0.688 174.890 175.510 0.114 0.000 1.115 132 N CA 0.162 53.227 53.050 0.026 0.000 0.724 132 N CB -0.659 37.779 38.487 -0.081 0.000 1.090 132 N HN 0.297 nan 8.380 nan 0.000 0.558 133 R N -0.601 120.006 120.500 0.179 0.000 2.308 133 R HA 0.531 4.880 4.340 0.016 0.000 0.305 133 R C -2.769 173.652 176.300 0.202 0.000 1.053 133 R CA -1.561 54.652 56.100 0.188 0.000 0.957 133 R CB 0.682 31.088 30.300 0.177 0.000 1.022 133 R HN -0.065 nan 8.270 nan 0.000 0.461 134 P HA 0.093 nan 4.420 nan 0.000 0.274 134 P C -1.066 176.077 177.300 -0.263 0.000 1.231 134 P CA -0.627 62.426 63.100 -0.080 0.000 0.790 134 P CB 1.207 32.880 31.700 -0.045 0.000 0.951 135 V N 2.373 121.972 119.914 -0.526 0.000 2.817 135 V HA 0.332 4.462 4.120 0.016 0.000 0.303 135 V C -1.515 174.293 176.094 -0.477 0.000 1.151 135 V CA -0.531 61.526 62.300 -0.404 0.000 0.929 135 V CB 1.411 32.999 31.823 -0.391 0.000 1.030 135 V HN 0.547 nan 8.190 nan 0.000 0.427 136 H N 4.249 123.294 119.070 -0.041 0.000 2.489 136 H HA 0.656 5.222 4.556 0.016 0.000 0.322 136 H C -0.362 174.979 175.328 0.022 0.000 1.091 136 H CA -0.485 55.584 56.048 0.035 0.000 1.291 136 H CB 1.930 31.743 29.762 0.085 0.000 1.436 136 H HN 0.484 nan 8.280 nan 0.000 0.480 137 V N 5.907 125.922 119.914 0.169 0.000 2.293 137 V HA 0.198 4.328 4.120 0.016 0.000 0.275 137 V C -0.294 175.971 176.094 0.285 0.000 1.021 137 V CA -0.475 61.885 62.300 0.100 0.000 0.815 137 V CB 0.203 31.973 31.823 -0.089 0.000 1.025 137 V HN 0.537 nan 8.190 nan 0.000 0.448 138 L N 3.881 125.212 121.223 0.181 0.000 2.334 138 L HA 0.606 4.955 4.340 0.016 0.000 0.275 138 L C -0.037 176.916 176.870 0.139 0.000 1.036 138 L CA -0.511 54.413 54.840 0.139 0.000 0.807 138 L CB 1.531 43.565 42.059 -0.042 0.000 1.231 138 L HN 0.573 nan 8.230 nan 0.000 0.438 139 N N 1.063 119.788 118.700 0.042 0.000 2.531 139 N HA 0.404 5.154 4.740 0.016 0.000 0.268 139 N C -1.495 173.985 175.510 -0.051 0.000 1.023 139 N CA -0.453 52.590 53.050 -0.012 0.000 0.896 139 N CB 1.501 39.852 38.487 -0.227 0.000 1.233 139 N HN 0.291 nan 8.380 nan 0.000 0.512 140 V N 2.756 122.660 119.914 -0.017 0.000 2.304 140 V HA 0.240 4.370 4.120 0.016 0.000 0.269 140 V C 0.089 176.191 176.094 0.013 0.000 1.036 140 V CA -0.893 61.411 62.300 0.007 0.000 0.840 140 V CB 0.740 32.575 31.823 0.021 0.000 1.036 140 V HN 0.662 nan 8.190 nan 0.000 0.466 141 D N 3.321 123.725 120.400 0.006 0.000 2.412 141 D HA 0.142 4.792 4.640 0.016 0.000 0.257 141 D C -0.215 176.100 176.300 0.025 0.000 1.217 141 D CA 0.696 54.702 54.000 0.010 0.000 0.897 141 D CB 1.860 42.659 40.800 -0.002 0.000 1.132 141 D HN 0.478 nan 8.370 nan 0.000 0.493 142 V N 3.210 123.143 119.914 0.032 0.000 2.656 142 V HA 0.337 4.467 4.120 0.016 0.000 0.307 142 V C -0.534 175.585 176.094 0.041 0.000 1.051 142 V CA -0.714 61.610 62.300 0.041 0.000 0.893 142 V CB 2.136 33.990 31.823 0.050 0.000 0.999 142 V HN 0.162 nan 8.190 nan 0.000 0.426 143 V N 4.983 124.922 119.914 0.042 0.000 2.508 143 V HA 0.208 4.337 4.120 0.016 0.000 0.281 143 V C 0.559 176.682 176.094 0.047 0.000 1.041 143 V CA 0.007 62.331 62.300 0.040 0.000 1.016 143 V CB 1.242 33.086 31.823 0.034 0.000 0.984 143 V HN 1.061 nan 8.190 nan 0.000 0.478 144 D N 5.433 125.863 120.400 0.049 0.000 2.542 144 D HA 0.079 4.728 4.640 0.016 0.000 0.242 144 D C 0.005 176.338 176.300 0.054 0.000 1.207 144 D CA 0.413 54.446 54.000 0.055 0.000 1.172 144 D CB -0.529 40.307 40.800 0.059 0.000 1.126 144 D HN 0.820 nan 8.370 nan 0.000 0.500 145 N N -0.466 118.267 118.700 0.054 0.000 3.179 145 N HA 0.360 5.110 4.740 0.016 0.000 0.250 145 N C 0.391 175.935 175.510 0.056 0.000 1.507 145 N CA -0.289 52.792 53.050 0.052 0.000 0.883 145 N CB 0.436 38.950 38.487 0.044 0.000 1.435 145 N HN -0.122 nan 8.380 nan 0.000 0.532 146 A N -0.139 122.713 122.820 0.052 0.000 1.883 146 A HA -0.127 4.202 4.320 0.016 0.000 0.217 146 A C 1.572 179.196 177.584 0.067 0.000 1.186 146 A CA 1.612 53.683 52.037 0.058 0.000 0.624 146 A CB -0.787 18.242 19.000 0.048 0.000 0.822 146 A HN 0.702 nan 8.150 nan 0.000 0.444 147 E N -0.354 119.882 120.200 0.059 0.000 2.076 147 E HA -0.122 4.238 4.350 0.016 0.000 0.190 147 E C 1.540 178.189 176.600 0.082 0.000 0.979 147 E CA 1.198 57.638 56.400 0.068 0.000 0.807 147 E CB -0.498 29.231 29.700 0.048 0.000 0.761 147 E HN 0.569 nan 8.360 nan 0.000 0.454 148 D N 0.426 120.867 120.400 0.069 0.000 2.264 148 D HA -0.015 4.635 4.640 0.016 0.000 0.208 148 D C 1.666 178.021 176.300 0.091 0.000 0.966 148 D CA 0.910 54.953 54.000 0.073 0.000 0.864 148 D CB 0.087 40.919 40.800 0.054 0.000 0.933 148 D HN 0.104 nan 8.370 nan 0.000 0.499 149 A N -0.028 122.845 122.820 0.090 0.000 1.930 149 A HA -0.093 4.237 4.320 0.016 0.000 0.217 149 A C 2.070 179.732 177.584 0.130 0.000 1.175 149 A CA 0.800 52.894 52.037 0.095 0.000 0.627 149 A CB -0.571 18.477 19.000 0.080 0.000 0.815 149 A HN 0.332 nan 8.150 nan 0.000 0.443 150 L N -1.334 119.982 121.223 0.155 0.000 2.156 150 L HA -0.052 4.298 4.340 0.016 0.000 0.208 150 L C 2.330 179.422 176.870 0.371 0.000 1.095 150 L CA 1.441 56.423 54.840 0.237 0.000 0.770 150 L CB -0.384 41.812 42.059 0.228 0.000 0.914 150 L HN 0.254 nan 8.230 nan 0.000 0.439 151 M N -0.680 119.077 119.600 0.262 0.000 2.064 151 M HA -0.051 4.439 4.480 0.016 0.000 0.260 151 M C 2.289 178.727 176.300 0.230 0.000 1.073 151 M CA 1.706 57.156 55.300 0.248 0.000 1.124 151 M CB -1.975 30.698 32.600 0.123 0.000 1.326 151 M HN 0.341 nan 8.290 nan 0.000 0.410 152 G N 0.127 109.017 108.800 0.150 0.000 2.681 152 G HA2 -0.292 3.677 3.960 0.016 0.000 0.220 152 G HA3 -0.292 3.677 3.960 0.016 0.000 0.220 152 G C 1.599 176.553 174.900 0.090 0.000 1.210 152 G CA 2.344 47.508 45.100 0.106 0.000 0.783 152 G HN 0.595 nan 8.290 nan 0.000 0.609 153 A N 0.078 122.961 122.820 0.105 0.000 1.940 153 A HA -0.074 4.256 4.320 0.016 0.000 0.221 153 A C 2.263 179.734 177.584 -0.188 0.000 1.190 153 A CA 2.071 54.133 52.037 0.042 0.000 0.647 153 A CB -0.664 18.474 19.000 0.230 0.000 0.821 153 A HN 0.346 nan 8.150 nan 0.000 0.457 154 F N -0.704 119.215 119.950 -0.052 0.000 2.146 154 F HA -0.123 4.413 4.527 0.015 0.000 0.298 154 F C 2.512 178.221 175.800 -0.152 0.000 1.096 154 F CA 1.607 59.501 58.000 -0.177 0.000 1.275 154 F CB -0.473 38.550 39.000 0.039 0.000 1.008 154 F HN 0.044 nan 8.300 nan 0.000 0.480 155 V N 0.512 120.522 119.914 0.160 0.000 2.270 155 V HA -0.249 3.880 4.120 0.016 0.000 0.245 155 V C 2.290 178.444 176.094 0.100 0.000 1.043 155 V CA 1.949 64.350 62.300 0.168 0.000 1.014 155 V CB -0.604 31.326 31.823 0.179 0.000 0.645 155 V HN 0.417 nan 8.190 nan 0.000 0.447 156 I N -0.965 119.596 120.570 -0.014 0.000 2.614 156 I HA -0.129 4.051 4.170 0.016 0.000 0.258 156 I C 1.996 177.979 176.117 -0.222 0.000 1.189 156 I CA 1.969 63.196 61.300 -0.121 0.000 1.462 156 I CB -0.666 37.267 38.000 -0.111 0.000 1.092 156 I HN 0.168 nan 8.210 nan 0.000 0.442 157 T N 0.174 114.567 114.554 -0.270 0.000 2.985 157 T HA -0.097 4.263 4.350 0.016 0.000 0.266 157 T C 1.486 176.060 174.700 -0.210 0.000 1.076 157 T CA 1.396 63.289 62.100 -0.345 0.000 1.135 157 T CB -0.340 68.149 68.868 -0.631 0.000 0.890 157 T HN 0.514 nan 8.240 nan 0.000 0.480 158 D N 1.124 121.465 120.400 -0.099 0.000 2.097 158 D HA -0.048 4.602 4.640 0.016 0.000 0.197 158 D C 2.089 178.387 176.300 -0.003 0.000 0.984 158 D CA 0.973 54.996 54.000 0.038 0.000 0.826 158 D CB -0.263 40.647 40.800 0.183 0.000 0.973 158 D HN 0.269 nan 8.370 nan 0.000 0.460 159 M N -0.153 119.361 119.600 -0.143 0.000 2.084 159 M HA -0.173 4.317 4.480 0.016 0.000 0.259 159 M C 1.905 177.993 176.300 -0.353 0.000 1.072 159 M CA 1.438 56.436 55.300 -0.505 0.000 1.107 159 M CB -0.140 31.924 32.600 -0.894 0.000 1.299 159 M HN 0.006 nan 8.290 nan 0.000 0.413 160 I N 0.757 121.110 120.570 -0.361 0.000 2.315 160 I HA -0.329 3.851 4.170 0.016 0.000 0.251 160 I C 2.049 177.984 176.117 -0.304 0.000 1.125 160 I CA 1.809 62.871 61.300 -0.397 0.000 1.392 160 I CB -2.020 35.619 38.000 -0.602 0.000 1.065 160 I HN 0.577 nan 8.210 nan 0.000 0.424 161 N N 0.446 119.034 118.700 -0.188 0.000 2.106 161 N HA -0.192 4.557 4.740 0.016 0.000 0.188 161 N C 2.082 177.615 175.510 0.037 0.000 1.029 161 N CA 0.997 54.081 53.050 0.058 0.000 0.848 161 N CB -0.006 38.551 38.487 0.116 0.000 1.007 161 N HN 0.186 nan 8.380 nan 0.000 0.423 162 M N 0.314 119.904 119.600 -0.017 0.000 2.082 162 M HA -0.240 4.250 4.480 0.016 0.000 0.258 162 M C 1.764 178.043 176.300 -0.035 0.000 1.071 162 M CA 1.742 57.035 55.300 -0.012 0.000 1.103 162 M CB -0.086 32.502 32.600 -0.021 0.000 1.307 162 M HN 0.280 nan 8.290 nan 0.000 0.409 163 M N -0.604 118.940 119.600 -0.094 0.000 2.549 163 M HA -0.051 4.439 4.480 0.016 0.000 0.260 163 M C 1.897 178.179 176.300 -0.029 0.000 1.076 163 M CA 1.004 56.249 55.300 -0.091 0.000 1.090 163 M CB -0.335 32.170 32.600 -0.158 0.000 1.418 163 M HN 0.462 nan 8.290 nan 0.000 0.486 164 A N 0.359 123.188 122.820 0.015 0.000 2.123 164 A HA -0.036 4.293 4.320 0.016 0.000 0.214 164 A C 2.007 179.638 177.584 0.080 0.000 1.152 164 A CA 0.903 52.995 52.037 0.092 0.000 0.728 164 A CB -0.194 18.951 19.000 0.241 0.000 0.814 164 A HN 0.395 nan 8.150 nan 0.000 0.464 165 K N 0.303 120.735 120.400 0.054 0.000 2.243 165 K HA 0.049 4.378 4.320 0.016 0.000 0.201 165 K C 1.087 177.705 176.600 0.030 0.000 1.051 165 K CA 0.535 56.848 56.287 0.044 0.000 0.970 165 K CB -0.006 32.517 32.500 0.038 0.000 0.755 165 K HN 0.342 nan 8.250 nan 0.000 0.465 166 S N 0.791 116.502 115.700 0.019 0.000 2.568 166 S HA -0.026 4.454 4.470 0.016 0.000 0.282 166 S C 1.047 175.661 174.600 0.023 0.000 1.338 166 S CA -0.061 58.146 58.200 0.013 0.000 1.045 166 S CB 0.764 63.962 63.200 -0.005 0.000 0.873 166 S HN 0.369 nan 8.310 nan 0.000 0.516 167 T N 0.209 114.776 114.554 0.022 0.000 3.040 167 T HA 0.241 4.601 4.350 0.016 0.000 0.250 167 T C 0.022 174.740 174.700 0.031 0.000 1.058 167 T CA 0.065 62.182 62.100 0.028 0.000 0.988 167 T CB -0.092 68.791 68.868 0.024 0.000 0.993 167 T HN 0.574 nan 8.240 nan 0.000 0.519 168 D N 0.434 120.851 120.400 0.029 0.000 2.846 168 D HA 0.252 4.902 4.640 0.016 0.000 0.279 168 D C 0.932 177.253 176.300 0.034 0.000 1.222 168 D CA -0.418 53.604 54.000 0.037 0.000 0.769 168 D CB -0.002 40.819 40.800 0.035 0.000 1.299 168 D HN 0.036 nan 8.370 nan 0.000 0.537 169 L N 0.621 121.865 121.223 0.036 0.000 2.129 169 L HA -0.159 4.191 4.340 0.016 0.000 0.212 169 L C 0.813 177.696 176.870 0.022 0.000 1.087 169 L CA 1.524 56.368 54.840 0.006 0.000 0.757 169 L CB 0.136 42.209 42.059 0.024 0.000 0.896 169 L HN 0.268 nan 8.230 nan 0.000 0.434 170 D N -0.383 120.083 120.400 0.111 0.000 2.218 170 D HA -0.144 4.506 4.640 0.016 0.000 0.204 170 D C 1.835 178.203 176.300 0.114 0.000 0.976 170 D CA 0.810 54.917 54.000 0.178 0.000 0.853 170 D CB 0.078 40.984 40.800 0.177 0.000 0.939 170 D HN 0.377 nan 8.370 nan 0.000 0.481 171 N N 0.344 119.082 118.700 0.064 0.000 2.420 171 N HA -0.070 4.680 4.740 0.016 0.000 0.185 171 N C 0.887 176.408 175.510 0.019 0.000 1.033 171 N CA 0.871 53.950 53.050 0.048 0.000 0.879 171 N CB -0.044 38.468 38.487 0.042 0.000 1.071 171 N HN 0.218 nan 8.380 nan 0.000 0.437 172 D N 0.548 120.948 120.400 -0.000 0.000 2.349 172 D HA -0.023 4.626 4.640 0.016 0.000 0.224 172 D C 1.698 177.962 176.300 -0.060 0.000 1.029 172 D CA -0.151 53.837 54.000 -0.019 0.000 0.879 172 D CB -0.287 40.505 40.800 -0.013 0.000 0.906 172 D HN 0.126 nan 8.370 nan 0.000 0.528 173 I N 1.754 122.262 120.570 -0.103 0.000 2.151 173 I HA -0.308 3.872 4.170 0.016 0.000 0.243 173 I C 0.786 176.793 176.117 -0.183 0.000 1.080 173 I CA 1.734 62.900 61.300 -0.223 0.000 1.339 173 I CB -0.339 37.414 38.000 -0.412 0.000 1.039 173 I HN -0.160 nan 8.210 nan 0.000 0.409 174 D N -0.404 119.950 120.400 -0.077 0.000 2.219 174 D HA -0.178 4.472 4.640 0.016 0.000 0.205 174 D C 2.042 178.327 176.300 -0.025 0.000 0.970 174 D CA 0.996 54.983 54.000 -0.022 0.000 0.851 174 D CB -0.085 40.741 40.800 0.043 0.000 0.943 174 D HN 0.406 nan 8.370 nan 0.000 0.488 175 E N 0.234 120.418 120.200 -0.027 0.000 2.076 175 E HA -0.007 4.353 4.350 0.016 0.000 0.190 175 E C 1.904 178.495 176.600 -0.016 0.000 0.979 175 E CA 0.520 56.913 56.400 -0.013 0.000 0.807 175 E CB -0.070 29.625 29.700 -0.008 0.000 0.761 175 E HN 0.228 nan 8.360 nan 0.000 0.454 176 L N 0.194 121.392 121.223 -0.042 0.000 2.046 176 L HA -0.146 4.204 4.340 0.016 0.000 0.208 176 L C 2.387 179.249 176.870 -0.012 0.000 1.077 176 L CA 0.992 55.811 54.840 -0.034 0.000 0.747 176 L CB -0.463 41.546 42.059 -0.083 0.000 0.896 176 L HN 0.199 nan 8.230 nan 0.000 0.432 177 I N -0.462 120.065 120.570 -0.072 0.000 2.315 177 I HA -0.354 3.825 4.170 0.016 0.000 0.251 177 I C 2.619 178.768 176.117 0.053 0.000 1.125 177 I CA 1.386 62.664 61.300 -0.036 0.000 1.392 177 I CB -0.271 37.665 38.000 -0.108 0.000 1.065 177 I HN 0.409 nan 8.210 nan 0.000 0.424 178 Q N 0.373 120.189 119.800 0.028 0.000 1.990 178 Q HA -0.183 4.167 4.340 0.016 0.000 0.200 178 Q C 2.201 178.227 176.000 0.043 0.000 0.980 178 Q CA 1.320 57.142 55.803 0.032 0.000 0.832 178 Q CB -0.081 28.667 28.738 0.016 0.000 0.897 178 Q HN 0.450 nan 8.270 nan 0.000 0.427 179 E N 0.282 120.509 120.200 0.045 0.000 2.086 179 E HA -0.261 4.098 4.350 0.016 0.000 0.205 179 E C 1.839 178.477 176.600 0.063 0.000 1.027 179 E CA 1.367 57.795 56.400 0.046 0.000 0.830 179 E CB -0.436 29.297 29.700 0.055 0.000 0.751 179 E HN 0.282 nan 8.360 nan 0.000 0.456 180 F N 1.858 121.781 119.950 -0.044 0.000 2.084 180 F HA -0.127 4.409 4.527 0.016 0.000 0.296 180 F C 2.334 178.108 175.800 -0.043 0.000 1.111 180 F CA 1.600 59.572 58.000 -0.047 0.000 1.224 180 F CB -0.091 38.872 39.000 -0.062 0.000 0.991 180 F HN -0.078 nan 8.300 nan 0.000 0.471 181 E N -0.496 119.782 120.200 0.129 0.000 2.273 181 E HA -0.298 4.062 4.350 0.016 0.000 0.198 181 E C 1.840 178.400 176.600 -0.067 0.000 1.002 181 E CA 1.461 57.875 56.400 0.023 0.000 0.828 181 E CB -0.116 29.615 29.700 0.052 0.000 0.747 181 E HN 0.465 nan 8.360 nan 0.000 0.491 182 E N 0.624 120.784 120.200 -0.067 0.000 2.127 182 E HA -0.026 4.334 4.350 0.016 0.000 0.191 182 E C 1.925 178.458 176.600 -0.112 0.000 0.964 182 E CA 0.453 56.810 56.400 -0.071 0.000 0.832 182 E CB 0.085 29.762 29.700 -0.038 0.000 0.790 182 E HN -0.055 nan 8.360 nan 0.000 0.465 183 R N -0.172 120.237 120.500 -0.151 0.000 2.148 183 R HA 0.062 4.411 4.340 0.016 0.000 0.223 183 R C 1.282 177.431 176.300 -0.252 0.000 1.088 183 R CA 0.798 56.793 56.100 -0.174 0.000 0.985 183 R CB 0.200 30.404 30.300 -0.159 0.000 0.880 183 R HN 0.014 nan 8.270 nan 0.000 0.451 184 R N 0.026 120.297 120.500 -0.383 0.000 2.373 184 R HA 0.126 4.476 4.340 0.016 0.000 0.221 184 R C 0.086 176.241 176.300 -0.242 0.000 0.893 184 R CA 0.019 55.876 56.100 -0.405 0.000 1.049 184 R CB 0.444 30.274 30.300 -0.785 0.000 1.119 184 R HN 0.096 nan 8.270 nan 0.000 0.535 185 K N 1.185 121.474 120.400 -0.184 0.000 3.125 185 K HA -0.213 4.117 4.320 0.016 0.000 0.268 185 K C -0.473 176.076 176.600 -0.085 0.000 1.078 185 K CA 0.849 57.071 56.287 -0.109 0.000 0.775 185 K CB -0.969 31.479 32.500 -0.088 0.000 1.253 185 K HN 0.245 nan 8.250 nan 0.000 0.486 186 R N -0.662 119.787 120.500 -0.085 0.000 2.888 186 R HA 0.658 5.008 4.340 0.016 0.000 0.264 186 R C -0.593 175.708 176.300 0.002 0.000 1.045 186 R CA -1.123 54.959 56.100 -0.031 0.000 0.962 186 R CB 1.743 32.038 30.300 -0.009 0.000 1.210 186 R HN -0.072 nan 8.270 nan 0.000 0.479 187 V N 2.771 122.690 119.914 0.008 0.000 2.409 187 V HA 0.345 4.475 4.120 0.016 0.000 0.291 187 V C -0.649 175.442 176.094 -0.006 0.000 1.020 187 V CA -0.700 61.600 62.300 0.000 0.000 0.848 187 V CB 1.670 33.480 31.823 -0.022 0.000 0.990 187 V HN 0.494 nan 8.190 nan 0.000 0.430 188 I N 6.246 126.818 120.570 0.003 0.000 2.337 188 I HA 0.343 4.523 4.170 0.016 0.000 0.285 188 I C 0.179 176.261 176.117 -0.058 0.000 1.041 188 I CA -0.540 60.746 61.300 -0.023 0.000 1.199 188 I CB 0.955 38.953 38.000 -0.003 0.000 1.370 188 I HN 0.388 nan 8.210 nan 0.000 0.470 189 L N 5.793 126.915 121.223 -0.169 0.000 2.485 189 L HA 0.077 4.426 4.340 0.016 0.000 0.275 189 L C -0.020 176.840 176.870 -0.018 0.000 1.207 189 L CA 0.409 55.093 54.840 -0.260 0.000 0.855 189 L CB -0.005 41.557 42.059 -0.827 0.000 1.114 189 L HN 0.525 nan 8.230 nan 0.000 0.485 190 H N 1.966 121.033 119.070 -0.005 0.000 2.924 190 H HA 0.488 5.054 4.556 0.016 0.000 0.333 190 H C -1.345 174.071 175.328 0.147 0.000 0.979 190 H CA -0.612 55.493 56.048 0.095 0.000 1.326 190 H CB 1.556 31.334 29.762 0.026 0.000 1.600 190 H HN 0.514 nan 8.280 nan 0.000 0.520 191 S N 3.450 119.158 115.700 0.012 0.000 2.542 191 S HA 0.458 4.938 4.470 0.016 0.000 0.293 191 S C -1.031 173.404 174.600 -0.274 0.000 1.089 191 S CA -0.724 57.356 58.200 -0.201 0.000 0.961 191 S CB 1.898 65.053 63.200 -0.074 0.000 1.062 191 S HN 0.562 nan 8.310 nan 0.000 0.483 192 V N 5.041 124.740 119.914 -0.358 0.000 2.357 192 V HA 0.633 4.762 4.120 0.016 0.000 0.284 192 V C -1.197 174.500 176.094 -0.661 0.000 1.018 192 V CA -0.428 61.609 62.300 -0.437 0.000 0.841 192 V CB 0.443 32.050 31.823 -0.360 0.000 0.991 192 V HN 0.674 nan 8.190 nan 0.000 0.437 193 L N 5.943 126.723 121.223 -0.739 0.000 2.299 193 L HA 0.755 5.105 4.340 0.016 0.000 0.268 193 L C -0.620 175.608 176.870 -1.070 0.000 1.012 193 L CA -0.481 53.918 54.840 -0.735 0.000 0.816 193 L CB 1.809 43.620 42.059 -0.413 0.000 1.355 193 L HN 0.648 nan 8.230 nan 0.000 0.457 194 F N -1.039 118.758 119.950 -0.256 0.000 2.578 194 F HA 0.538 5.075 4.527 0.016 0.000 0.311 194 F C -0.147 175.532 175.800 -0.201 0.000 1.094 194 F CA -0.691 57.170 58.000 -0.232 0.000 0.923 194 F CB 1.416 40.345 39.000 -0.118 0.000 1.230 194 F HN 0.124 nan 8.300 nan 0.000 0.450 195 Y N 0.000 120.378 120.300 0.130 0.000 2.660 195 Y HA 0.000 4.560 4.550 0.016 0.000 0.201 195 Y CA 0.000 58.128 58.100 0.046 0.000 1.940 195 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 195 Y HN 0.000 nan 8.280 nan 0.000 0.758