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 1ete_1_C DATA FIRST_RESID 2 DATA SEQUENCE QDcSFQHSPI SSDFAVKIRE LSDYLLQDYP VTVASNLQDD ELcGGLWRLV DATA SEQUENCE LAQRWMERLK TVAGSKMQGL LERVNTEIHF VTKcAFQPPP ScLRFVQTNI DATA SEQUENCE SRLLQETSEQ LVALKPWITR QNFSRcLELQ c 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.962 176.000 -0.063 0.000 1.003 2 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 2 Q CB 0.000 28.708 28.738 -0.051 0.000 1.108 3 D N -0.562 119.793 120.400 -0.074 0.000 2.449 3 D HA 0.685 5.325 4.640 0.000 0.000 0.250 3 D C -0.556 175.667 176.300 -0.128 0.000 1.050 3 D CA -0.644 53.304 54.000 -0.087 0.000 1.024 3 D CB 1.826 42.581 40.800 -0.075 0.000 1.218 3 D HN 0.414 nan 8.370 nan 0.000 0.566 4 c N 1.544 120.067 118.600 -0.128 0.000 3.027 4 c HA 0.712 5.282 4.570 0.000 0.000 0.350 4 c C -1.454 172.548 174.090 -0.147 0.000 1.042 4 c CA 0.046 56.270 56.329 -0.175 0.000 1.350 4 c CB -1.061 41.370 42.510 -0.132 0.000 1.809 4 c HN 0.747 nan 8.230 nan 0.000 0.513 5 S N 3.385 118.863 115.700 -0.370 0.000 2.550 5 S HA 0.866 5.336 4.470 0.000 0.000 0.270 5 S C -1.298 172.965 174.600 -0.560 0.000 1.145 5 S CA -0.550 57.489 58.200 -0.268 0.000 0.852 5 S CB 1.265 64.402 63.200 -0.105 0.000 1.119 5 S HN 0.491 nan 8.310 nan 0.000 0.465 6 F N 1.285 121.330 119.950 0.159 0.000 2.460 6 F HA 0.508 5.035 4.527 0.000 0.000 0.341 6 F C 1.101 176.914 175.800 0.022 0.000 1.130 6 F CA -0.712 57.345 58.000 0.095 0.000 0.962 6 F CB 2.083 41.131 39.000 0.080 0.000 1.171 6 F HN 0.498 nan 8.300 nan 0.000 0.436 7 Q N 0.638 120.490 119.800 0.086 0.000 2.269 7 Q HA 0.075 4.415 4.340 0.000 0.000 0.201 7 Q C -0.140 175.656 176.000 -0.340 0.000 0.946 7 Q CA 1.109 56.824 55.803 -0.147 0.000 0.877 7 Q CB 0.131 28.727 28.738 -0.238 0.000 0.963 7 Q HN 0.440 nan 8.270 nan 0.000 0.472 8 H N -1.163 117.977 119.070 0.116 0.000 2.547 8 H HA 0.286 4.842 4.556 0.000 0.000 0.342 8 H C -0.725 174.635 175.328 0.053 0.000 1.048 8 H CA -0.745 55.345 56.048 0.071 0.000 1.204 8 H CB 1.736 31.535 29.762 0.061 0.000 1.493 8 H HN -0.047 nan 8.280 nan 0.000 0.511 9 S N 4.061 119.813 115.700 0.087 0.000 2.629 9 S HA -0.015 4.455 4.470 0.000 0.000 0.302 9 S C -1.203 173.331 174.600 -0.111 0.000 1.244 9 S CA -0.786 57.386 58.200 -0.047 0.000 1.098 9 S CB 0.218 63.387 63.200 -0.050 0.000 0.858 9 S HN 0.543 nan 8.310 nan 0.000 0.502 10 P HA 0.254 nan 4.420 nan 0.000 0.255 10 P C -0.214 176.837 177.300 -0.416 0.000 1.248 10 P CA 0.203 63.077 63.100 -0.376 0.000 0.807 10 P CB 0.031 31.331 31.700 -0.667 0.000 1.150 11 I N 0.992 121.323 120.570 -0.398 0.000 2.312 11 I HA 0.118 4.288 4.170 0.000 0.000 0.290 11 I C 1.193 177.320 176.117 0.017 0.000 1.008 11 I CA -0.671 60.502 61.300 -0.213 0.000 1.226 11 I CB 1.315 39.154 38.000 -0.267 0.000 1.371 11 I HN -0.066 nan 8.210 nan 0.000 0.468 12 S N 3.801 119.583 115.700 0.137 0.000 2.617 12 S HA 0.097 4.567 4.470 0.000 0.000 0.255 12 S C 1.075 175.809 174.600 0.224 0.000 1.318 12 S CA 0.010 58.309 58.200 0.166 0.000 0.978 12 S CB 1.047 64.347 63.200 0.166 0.000 0.961 12 S HN 0.707 nan 8.310 nan 0.000 0.582 13 S N -1.132 114.617 115.700 0.081 0.000 2.539 13 S HA 0.158 4.628 4.470 0.000 0.000 0.221 13 S C 0.175 174.679 174.600 -0.159 0.000 0.987 13 S CA 0.226 58.407 58.200 -0.033 0.000 0.929 13 S CB -0.468 62.713 63.200 -0.031 0.000 0.832 13 S HN 0.864 nan 8.310 nan 0.000 0.492 14 D N 0.689 121.040 120.400 -0.083 0.000 2.623 14 D HA 0.163 4.803 4.640 0.000 0.000 0.252 14 D C 0.909 177.174 176.300 -0.059 0.000 1.294 14 D CA -0.792 53.142 54.000 -0.110 0.000 0.824 14 D CB -0.825 39.958 40.800 -0.029 0.000 1.070 14 D HN 0.441 nan 8.370 nan 0.000 0.487 15 F N -0.036 119.925 119.950 0.019 0.000 2.206 15 F HA 0.257 4.784 4.527 0.000 0.000 0.298 15 F C 2.251 178.066 175.800 0.026 0.000 1.090 15 F CA 0.436 58.453 58.000 0.029 0.000 1.323 15 F CB -0.968 38.056 39.000 0.039 0.000 1.028 15 F HN 0.075 nan 8.300 nan 0.000 0.492 16 A N 1.315 124.008 122.820 -0.212 0.000 1.948 16 A HA -0.118 4.202 4.320 0.000 0.000 0.220 16 A C 2.338 179.919 177.584 -0.004 0.000 1.177 16 A CA 2.279 54.286 52.037 -0.049 0.000 0.636 16 A CB -1.424 17.451 19.000 -0.209 0.000 0.815 16 A HN 0.321 nan 8.150 nan 0.000 0.449 17 V N -0.174 119.715 119.914 -0.042 0.000 2.261 17 V HA -0.263 3.857 4.120 0.000 0.000 0.246 17 V C 2.536 178.651 176.094 0.035 0.000 1.047 17 V CA 2.474 64.769 62.300 -0.009 0.000 1.015 17 V CB -0.648 31.163 31.823 -0.020 0.000 0.642 17 V HN 0.462 nan 8.190 nan 0.000 0.446 18 K N 0.036 120.473 120.400 0.061 0.000 2.103 18 K HA -0.061 4.259 4.320 0.000 0.000 0.207 18 K C 1.814 178.466 176.600 0.087 0.000 1.048 18 K CA 1.507 57.841 56.287 0.079 0.000 0.930 18 K CB -0.497 32.063 32.500 0.101 0.000 0.716 18 K HN 0.444 nan 8.250 nan 0.000 0.444 19 I N -0.301 120.333 120.570 0.106 0.000 2.353 19 I HA -0.198 3.972 4.170 0.000 0.000 0.248 19 I C 2.322 178.480 176.117 0.069 0.000 1.119 19 I CA 0.778 62.137 61.300 0.098 0.000 1.417 19 I CB -0.091 37.988 38.000 0.132 0.000 1.078 19 I HN 0.063 nan 8.210 nan 0.000 0.421 20 R N 1.544 122.076 120.500 0.054 0.000 2.075 20 R HA -0.163 4.177 4.340 0.000 0.000 0.232 20 R C 2.032 178.352 176.300 0.033 0.000 1.126 20 R CA 1.613 57.731 56.100 0.031 0.000 0.963 20 R CB -0.268 30.040 30.300 0.013 0.000 0.858 20 R HN 0.315 nan 8.270 nan 0.000 0.435 21 E N -0.264 119.967 120.200 0.051 0.000 2.110 21 E HA -0.201 4.149 4.350 0.000 0.000 0.193 21 E C 1.774 178.455 176.600 0.134 0.000 0.988 21 E CA 1.347 57.796 56.400 0.083 0.000 0.804 21 E CB -0.172 29.581 29.700 0.088 0.000 0.745 21 E HN 0.240 nan 8.360 nan 0.000 0.458 22 L N 0.247 121.533 121.223 0.104 0.000 2.109 22 L HA -0.070 4.270 4.340 0.000 0.000 0.207 22 L C 2.262 179.190 176.870 0.096 0.000 1.086 22 L CA 1.620 56.525 54.840 0.108 0.000 0.760 22 L CB -0.551 41.549 42.059 0.069 0.000 0.910 22 L HN -0.074 nan 8.230 nan 0.000 0.437 23 S N -0.419 115.316 115.700 0.058 0.000 2.370 23 S HA -0.224 4.246 4.470 0.000 0.000 0.226 23 S C 1.680 176.283 174.600 0.006 0.000 1.033 23 S CA 1.616 59.834 58.200 0.029 0.000 1.011 23 S CB -0.524 62.687 63.200 0.018 0.000 0.852 23 S HN 0.619 nan 8.310 nan 0.000 0.457 24 D N -0.285 120.099 120.400 -0.026 0.000 2.228 24 D HA -0.095 4.545 4.640 0.000 0.000 0.203 24 D C 0.650 176.796 176.300 -0.257 0.000 0.988 24 D CA 1.191 55.092 54.000 -0.166 0.000 0.864 24 D CB -0.194 40.446 40.800 -0.266 0.000 0.928 24 D HN 0.610 nan 8.370 nan 0.000 0.469 25 Y N -0.448 119.847 120.300 -0.009 0.000 2.607 25 Y HA 0.320 4.870 4.550 0.000 0.000 0.266 25 Y C 0.566 176.454 175.900 -0.020 0.000 1.178 25 Y CA -0.379 57.713 58.100 -0.013 0.000 1.226 25 Y CB 0.538 38.988 38.460 -0.016 0.000 1.144 25 Y HN -0.198 nan 8.280 nan 0.000 0.528 26 L N 0.845 122.123 121.223 0.092 0.000 2.334 26 L HA 0.394 4.734 4.340 0.000 0.000 0.275 26 L C -0.398 176.494 176.870 0.037 0.000 1.036 26 L CA -0.914 53.955 54.840 0.047 0.000 0.807 26 L CB 1.720 43.794 42.059 0.026 0.000 1.231 26 L HN 0.030 nan 8.230 nan 0.000 0.438 27 L N 3.665 124.913 121.223 0.042 0.000 2.385 27 L HA 0.092 4.432 4.340 0.000 0.000 0.285 27 L C 1.133 178.040 176.870 0.061 0.000 1.125 27 L CA -0.537 54.336 54.840 0.056 0.000 0.890 27 L CB 0.655 42.764 42.059 0.084 0.000 1.251 27 L HN 0.697 nan 8.230 nan 0.000 0.445 28 Q N 1.906 121.727 119.800 0.035 0.000 2.268 28 Q HA -0.222 4.118 4.340 0.000 0.000 0.213 28 Q C 0.863 176.879 176.000 0.028 0.000 0.995 28 Q CA 1.657 57.475 55.803 0.025 0.000 0.901 28 Q CB -0.285 28.459 28.738 0.010 0.000 0.921 28 Q HN 0.819 nan 8.270 nan 0.000 0.421 29 D N -1.988 118.432 120.400 0.034 0.000 2.587 29 D HA -0.035 4.605 4.640 0.000 0.000 0.233 29 D C -0.343 175.965 176.300 0.013 0.000 1.213 29 D CA -0.707 53.299 54.000 0.011 0.000 0.827 29 D CB -0.986 39.809 40.800 -0.009 0.000 1.006 29 D HN 0.085 nan 8.370 nan 0.000 0.490 30 Y N 2.605 122.867 120.300 -0.064 0.000 2.526 30 Y HA 0.190 4.740 4.550 0.000 0.000 0.330 30 Y C -2.090 173.735 175.900 -0.125 0.000 1.156 30 Y CA -2.057 55.998 58.100 -0.074 0.000 1.419 30 Y CB 0.619 39.038 38.460 -0.069 0.000 1.250 30 Y HN -0.023 nan 8.280 nan 0.000 0.540 31 P HA 0.099 nan 4.420 nan 0.000 0.271 31 P C -1.051 175.963 177.300 -0.478 0.000 1.226 31 P CA 0.330 63.170 63.100 -0.434 0.000 0.765 31 P CB 0.975 32.446 31.700 -0.381 0.000 0.835 32 V N 0.660 120.292 119.914 -0.469 0.000 3.182 32 V HA 0.880 5.000 4.120 0.000 0.000 0.308 32 V C -0.323 175.492 176.094 -0.466 0.000 1.240 32 V CA -0.871 60.855 62.300 -0.957 0.000 1.063 32 V CB 1.695 32.769 31.823 -1.249 0.000 1.076 32 V HN 0.640 nan 8.190 nan 0.000 0.446 33 T N -0.450 113.925 114.554 -0.299 0.000 2.924 33 T HA 0.906 5.256 4.350 0.000 0.000 0.291 33 T C -0.474 174.385 174.700 0.265 0.000 1.045 33 T CA -0.213 62.005 62.100 0.197 0.000 1.015 33 T CB 1.517 70.656 68.868 0.453 0.000 1.103 33 T HN 2.209 nan 8.240 nan 0.000 0.496 34 V N -1.510 118.564 119.914 0.266 0.000 2.971 34 V HA 0.920 5.040 4.120 0.000 0.000 0.309 34 V C 0.069 176.294 176.094 0.219 0.000 1.130 34 V CA -1.503 60.935 62.300 0.231 0.000 0.964 34 V CB 1.094 32.976 31.823 0.098 0.000 1.029 34 V HN 1.430 nan 8.190 nan 0.000 0.427 35 A N 2.513 125.408 122.820 0.125 0.000 2.492 35 A HA 0.557 4.877 4.320 0.000 0.000 0.254 35 A C 1.288 178.829 177.584 -0.071 0.000 1.091 35 A CA 0.353 52.319 52.037 -0.118 0.000 0.768 35 A CB 0.474 19.343 19.000 -0.218 0.000 1.028 35 A HN 1.899 nan 8.150 nan 0.000 0.498 36 S N 1.570 117.210 115.700 -0.099 0.000 2.458 36 S HA -0.067 4.403 4.470 0.000 0.000 0.223 36 S C 0.766 175.328 174.600 -0.063 0.000 1.019 36 S CA 0.611 58.780 58.200 -0.052 0.000 0.937 36 S CB -0.163 63.019 63.200 -0.030 0.000 0.788 36 S HN 0.852 nan 8.310 nan 0.000 0.511 37 N N 0.974 119.608 118.700 -0.110 0.000 2.338 37 N HA 0.230 4.970 4.740 0.000 0.000 0.251 37 N C -0.534 174.913 175.510 -0.105 0.000 1.199 37 N CA -0.504 52.492 53.050 -0.091 0.000 0.879 37 N CB -0.296 38.133 38.487 -0.096 0.000 1.159 37 N HN 0.298 nan 8.380 nan 0.000 0.514 38 L N 1.836 123.000 121.223 -0.099 0.000 2.500 38 L HA 0.102 4.442 4.340 0.000 0.000 0.272 38 L C 0.874 177.753 176.870 0.014 0.000 1.149 38 L CA 0.269 55.055 54.840 -0.090 0.000 0.897 38 L CB 0.120 42.163 42.059 -0.027 0.000 1.178 38 L HN 0.333 nan 8.230 nan 0.000 0.473 39 Q N 2.601 122.400 119.800 -0.002 0.000 2.450 39 Q HA -0.105 4.235 4.340 0.000 0.000 0.294 39 Q C -0.555 175.605 176.000 0.267 0.000 1.129 39 Q CA 0.465 56.346 55.803 0.129 0.000 0.970 39 Q CB 0.470 29.302 28.738 0.157 0.000 1.294 39 Q HN 0.656 nan 8.270 nan 0.000 0.453 40 D N 2.231 122.740 120.400 0.183 0.000 2.427 40 D HA 0.192 4.832 4.640 0.000 0.000 0.226 40 D C -1.669 174.706 176.300 0.123 0.000 1.076 40 D CA -0.374 53.711 54.000 0.142 0.000 0.849 40 D CB 0.711 41.557 40.800 0.077 0.000 1.052 40 D HN 0.403 nan 8.370 nan 0.000 0.515 41 D N 2.669 123.126 120.400 0.095 0.000 2.593 41 D HA 0.090 4.730 4.640 0.000 0.000 0.251 41 D C 0.883 177.136 176.300 -0.079 0.000 1.140 41 D CA -0.497 53.502 54.000 -0.002 0.000 0.855 41 D CB 1.764 42.521 40.800 -0.070 0.000 1.267 41 D HN 0.311 nan 8.370 nan 0.000 0.532 42 E N 2.874 123.031 120.200 -0.070 0.000 2.219 42 E HA -0.182 4.168 4.350 0.000 0.000 0.198 42 E C 1.398 177.919 176.600 -0.130 0.000 0.998 42 E CA 1.311 57.653 56.400 -0.097 0.000 0.818 42 E CB -0.041 29.592 29.700 -0.112 0.000 0.741 42 E HN 0.535 nan 8.360 nan 0.000 0.477 43 L N -1.269 119.872 121.223 -0.137 0.000 2.253 43 L HA 0.111 4.451 4.340 0.000 0.000 0.205 43 L C 1.705 178.519 176.870 -0.094 0.000 1.078 43 L CA 1.031 55.815 54.840 -0.093 0.000 0.805 43 L CB 0.090 42.089 42.059 -0.100 0.000 0.963 43 L HN 0.263 nan 8.230 nan 0.000 0.459 44 c N -0.384 117.986 118.600 -0.384 0.000 2.791 44 c HA 0.338 4.908 4.570 0.000 0.000 0.288 44 c C 2.618 176.136 174.090 -0.953 0.000 1.271 44 c CA -0.262 55.548 56.329 -0.866 0.000 1.726 44 c CB -1.133 40.389 42.510 -1.646 0.000 2.145 44 c HN 0.669 nan 8.230 nan 0.000 0.572 45 G N 2.020 110.526 108.800 -0.490 0.000 2.631 45 G HA2 -0.172 3.789 3.960 0.000 0.000 0.219 45 G HA3 -0.172 3.789 3.960 0.000 0.000 0.219 45 G C 1.773 176.651 174.900 -0.036 0.000 1.214 45 G CA 1.528 46.570 45.100 -0.097 0.000 0.785 45 G HN 0.541 nan 8.290 nan 0.000 0.596 46 G N 0.259 109.015 108.800 -0.073 0.000 2.418 46 G HA2 -0.107 3.853 3.960 0.000 0.000 0.217 46 G HA3 -0.107 3.853 3.960 0.000 0.000 0.217 46 G C 1.763 176.614 174.900 -0.082 0.000 1.158 46 G CA 1.047 46.120 45.100 -0.045 0.000 0.771 46 G HN 0.385 nan 8.290 nan 0.000 0.545 47 L N -0.235 120.890 121.223 -0.163 0.000 2.046 47 L HA 0.049 4.389 4.340 0.000 0.000 0.208 47 L C 2.505 179.261 176.870 -0.190 0.000 1.077 47 L CA 1.215 55.935 54.840 -0.200 0.000 0.747 47 L CB -0.655 41.270 42.059 -0.222 0.000 0.896 47 L HN 0.338 nan 8.230 nan 0.000 0.432 48 W N 0.006 121.215 121.300 -0.153 0.000 2.363 48 W HA -0.107 4.553 4.660 0.000 0.000 0.296 48 W C 2.829 179.245 176.519 -0.171 0.000 1.212 48 W CA 1.044 58.272 57.345 -0.195 0.000 1.260 48 W CB -0.863 28.561 29.460 -0.060 0.000 1.131 48 W HN 0.187 nan 8.180 nan 0.000 0.530 49 R N -0.244 120.335 120.500 0.131 0.000 2.090 49 R HA -0.066 4.274 4.340 0.000 0.000 0.228 49 R C 2.341 178.640 176.300 -0.001 0.000 1.110 49 R CA 0.981 57.124 56.100 0.072 0.000 0.973 49 R CB -0.704 29.637 30.300 0.068 0.000 0.869 49 R HN 0.152 nan 8.270 nan 0.000 0.440 50 L N -0.086 121.091 121.223 -0.076 0.000 2.083 50 L HA -0.169 4.171 4.340 0.000 0.000 0.209 50 L C 2.237 178.987 176.870 -0.200 0.000 1.083 50 L CA 0.948 55.698 54.840 -0.150 0.000 0.752 50 L CB -0.372 41.550 42.059 -0.228 0.000 0.899 50 L HN 0.063 nan 8.230 nan 0.000 0.433 51 V N 0.237 119.991 119.914 -0.267 0.000 2.332 51 V HA -0.300 3.820 4.120 0.000 0.000 0.248 51 V C 2.339 178.347 176.094 -0.142 0.000 1.055 51 V CA 1.732 63.843 62.300 -0.314 0.000 1.038 51 V CB -0.308 31.209 31.823 -0.511 0.000 0.651 51 V HN 0.355 nan 8.190 nan 0.000 0.450 52 L N -0.368 120.830 121.223 -0.041 0.000 2.131 52 L HA -0.038 4.302 4.340 0.000 0.000 0.206 52 L C 2.695 179.650 176.870 0.141 0.000 1.087 52 L CA 1.260 56.141 54.840 0.068 0.000 0.767 52 L CB -0.761 41.401 42.059 0.171 0.000 0.917 52 L HN 0.327 nan 8.230 nan 0.000 0.441 53 A N -0.551 122.339 122.820 0.116 0.000 1.902 53 A HA -0.254 4.066 4.320 0.000 0.000 0.217 53 A C 2.294 179.952 177.584 0.123 0.000 1.181 53 A CA 1.569 53.698 52.037 0.153 0.000 0.623 53 A CB -0.569 18.465 19.000 0.058 0.000 0.818 53 A HN 0.401 nan 8.150 nan 0.000 0.443 54 Q N -0.320 119.483 119.800 0.006 0.000 2.135 54 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 54 Q C 2.105 178.105 176.000 0.000 0.000 0.981 54 Q CA 1.386 57.173 55.803 -0.026 0.000 0.856 54 Q CB -0.269 28.387 28.738 -0.138 0.000 0.902 54 Q HN 0.532 nan 8.270 nan 0.000 0.425 55 R N -0.759 119.722 120.500 -0.032 0.000 2.081 55 R HA -0.158 4.183 4.340 0.000 0.000 0.235 55 R C 2.002 178.247 176.300 -0.092 0.000 1.131 55 R CA 1.187 57.228 56.100 -0.100 0.000 0.960 55 R CB -1.037 29.152 30.300 -0.185 0.000 0.856 55 R HN 0.432 nan 8.270 nan 0.000 0.436 56 W N 0.535 121.820 121.300 -0.025 0.000 2.363 56 W HA -0.106 4.554 4.660 -0.000 0.000 0.296 56 W C 2.231 178.748 176.519 -0.002 0.000 1.212 56 W CA 0.395 57.735 57.345 -0.008 0.000 1.260 56 W CB -0.057 29.406 29.460 0.006 0.000 1.131 56 W HN -0.029 nan 8.180 nan 0.000 0.530 57 M N 0.041 119.784 119.600 0.238 0.000 2.108 57 M HA -0.203 4.277 4.480 0.000 0.000 0.261 57 M C 1.672 178.035 176.300 0.105 0.000 1.066 57 M CA 1.695 57.083 55.300 0.146 0.000 1.107 57 M CB -1.511 31.148 32.600 0.098 0.000 1.356 57 M HN 0.162 nan 8.290 nan 0.000 0.406 58 E N -0.674 119.569 120.200 0.073 0.000 2.107 58 E HA -0.114 4.236 4.350 0.000 0.000 0.191 58 E C 2.200 178.815 176.600 0.025 0.000 0.982 58 E CA 0.570 56.992 56.400 0.038 0.000 0.809 58 E CB -0.040 29.669 29.700 0.015 0.000 0.756 58 E HN 0.490 nan 8.360 nan 0.000 0.459 59 R N 0.518 121.028 120.500 0.016 0.000 2.096 59 R HA -0.071 4.269 4.340 0.000 0.000 0.235 59 R C 2.407 178.776 176.300 0.114 0.000 1.127 59 R CA 0.860 56.961 56.100 0.001 0.000 0.968 59 R CB -0.257 29.944 30.300 -0.166 0.000 0.861 59 R HN 0.194 nan 8.270 nan 0.000 0.440 60 L N 0.601 121.936 121.223 0.185 0.000 2.156 60 L HA -0.114 4.226 4.340 0.000 0.000 0.208 60 L C 2.280 179.172 176.870 0.036 0.000 1.095 60 L CA 1.131 56.045 54.840 0.124 0.000 0.770 60 L CB -0.262 41.855 42.059 0.098 0.000 0.914 60 L HN 0.102 nan 8.230 nan 0.000 0.439 61 K N -0.231 120.192 120.400 0.037 0.000 2.152 61 K HA -0.181 4.139 4.320 0.000 0.000 0.206 61 K C 2.194 178.798 176.600 0.006 0.000 1.048 61 K CA 1.902 58.196 56.287 0.012 0.000 0.933 61 K CB -0.215 32.295 32.500 0.016 0.000 0.721 61 K HN 0.493 nan 8.250 nan 0.000 0.447 62 T N -1.154 113.409 114.554 0.015 0.000 2.777 62 T HA -0.088 4.262 4.350 0.000 0.000 0.266 62 T C 1.642 176.350 174.700 0.013 0.000 1.040 62 T CA 1.234 63.341 62.100 0.012 0.000 1.141 62 T CB -0.407 68.469 68.868 0.013 0.000 0.868 62 T HN 0.067 nan 8.240 nan 0.000 0.444 63 V N -0.704 119.224 119.914 0.023 0.000 3.110 63 V HA 0.821 4.941 4.120 0.000 0.000 0.368 63 V C 0.468 176.552 176.094 -0.017 0.000 1.332 63 V CA -0.938 61.375 62.300 0.021 0.000 1.287 63 V CB -1.399 30.465 31.823 0.069 0.000 1.277 63 V HN 0.713 nan 8.190 nan 0.000 0.502 64 A N 0.211 123.012 122.820 -0.031 0.000 2.311 64 A HA 0.898 5.218 4.320 0.000 0.000 0.334 64 A C 0.605 178.163 177.584 -0.043 0.000 1.139 64 A CA -0.065 51.938 52.037 -0.056 0.000 0.830 64 A CB 0.981 19.942 19.000 -0.065 0.000 1.234 64 A HN 0.818 nan 8.150 nan 0.000 0.483 65 G N -0.193 108.575 108.800 -0.052 0.000 2.539 65 G HA2 0.396 4.356 3.960 0.000 0.000 0.258 65 G HA3 0.396 4.356 3.960 0.000 0.000 0.258 65 G C 1.189 176.056 174.900 -0.055 0.000 1.202 65 G CA 0.461 45.533 45.100 -0.047 0.000 0.851 65 G HN 1.629 nan 8.290 nan 0.000 0.556 66 S N 0.582 116.253 115.700 -0.048 0.000 2.409 66 S HA -0.257 4.213 4.470 0.000 0.000 0.237 66 S C 1.805 176.364 174.600 -0.068 0.000 1.060 66 S CA 1.937 60.107 58.200 -0.049 0.000 1.052 66 S CB -0.243 62.931 63.200 -0.043 0.000 0.871 66 S HN 0.651 nan 8.310 nan 0.000 0.465 67 K N -0.520 119.823 120.400 -0.094 0.000 2.284 67 K HA 0.250 4.570 4.320 0.000 0.000 0.198 67 K C 2.118 178.626 176.600 -0.153 0.000 1.048 67 K CA 0.691 56.895 56.287 -0.138 0.000 0.987 67 K CB -0.219 32.164 32.500 -0.195 0.000 0.800 67 K HN 0.322 nan 8.250 nan 0.000 0.486 68 M N 2.016 121.539 119.600 -0.128 0.000 2.175 68 M HA -0.122 4.358 4.480 0.000 0.000 0.264 68 M C 1.826 178.083 176.300 -0.072 0.000 1.063 68 M CA 1.666 56.903 55.300 -0.106 0.000 1.119 68 M CB -0.328 32.218 32.600 -0.090 0.000 1.377 68 M HN 0.047 nan 8.290 nan 0.000 0.415 69 Q N -0.608 119.155 119.800 -0.062 0.000 2.096 69 Q HA -0.182 4.158 4.340 0.000 0.000 0.208 69 Q C 1.966 177.945 176.000 -0.035 0.000 0.993 69 Q CA 1.835 57.613 55.803 -0.041 0.000 0.862 69 Q CB -0.809 27.907 28.738 -0.036 0.000 0.915 69 Q HN 0.740 nan 8.270 nan 0.000 0.416 70 G N 0.685 109.457 108.800 -0.047 0.000 2.446 70 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 70 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 70 G C 1.374 176.260 174.900 -0.023 0.000 1.168 70 G CA 0.953 46.031 45.100 -0.037 0.000 0.771 70 G HN 0.214 nan 8.290 nan 0.000 0.551 71 L N -0.141 121.064 121.223 -0.031 0.000 1.994 71 L HA -0.035 4.305 4.340 0.000 0.000 0.208 71 L C 2.957 179.835 176.870 0.013 0.000 1.071 71 L CA 0.649 55.489 54.840 -0.000 0.000 0.745 71 L CB -0.646 41.417 42.059 0.007 0.000 0.892 71 L HN 0.160 nan 8.230 nan 0.000 0.431 72 L N -0.161 121.064 121.223 0.002 0.000 1.989 72 L HA -0.250 4.090 4.340 0.000 0.000 0.211 72 L C 2.753 179.637 176.870 0.023 0.000 1.071 72 L CA 1.491 56.339 54.840 0.014 0.000 0.749 72 L CB -0.509 41.552 42.059 0.004 0.000 0.890 72 L HN 0.294 nan 8.230 nan 0.000 0.431 73 E N 0.612 120.819 120.200 0.011 0.000 2.058 73 E HA -0.251 4.099 4.350 0.000 0.000 0.194 73 E C 2.221 178.831 176.600 0.015 0.000 0.997 73 E CA 1.561 57.966 56.400 0.009 0.000 0.801 73 E CB -0.094 29.601 29.700 -0.008 0.000 0.746 73 E HN 0.183 nan 8.360 nan 0.000 0.450 74 R N -0.616 119.895 120.500 0.018 0.000 2.105 74 R HA -0.090 4.250 4.340 0.000 0.000 0.239 74 R C 2.343 178.675 176.300 0.053 0.000 1.135 74 R CA 1.391 57.510 56.100 0.031 0.000 0.967 74 R CB -0.243 30.076 30.300 0.032 0.000 0.861 74 R HN 0.143 nan 8.270 nan 0.000 0.442 75 V N 1.024 120.972 119.914 0.056 0.000 2.591 75 V HA -0.170 3.950 4.120 0.000 0.000 0.249 75 V C 1.868 178.003 176.094 0.067 0.000 1.053 75 V CA 1.542 63.884 62.300 0.070 0.000 1.068 75 V CB -0.501 31.361 31.823 0.064 0.000 0.689 75 V HN 0.370 nan 8.190 nan 0.000 0.462 76 N N 0.753 119.491 118.700 0.062 0.000 2.120 76 N HA -0.174 4.566 4.740 0.000 0.000 0.188 76 N C 1.756 177.332 175.510 0.110 0.000 1.024 76 N CA 2.249 55.348 53.050 0.082 0.000 0.852 76 N CB -0.373 38.163 38.487 0.082 0.000 1.003 76 N HN 0.411 nan 8.380 nan 0.000 0.424 77 T N 0.816 115.414 114.554 0.073 0.000 2.881 77 T HA -0.068 4.282 4.350 0.000 0.000 0.270 77 T C 1.332 176.114 174.700 0.137 0.000 1.068 77 T CA 0.949 63.094 62.100 0.075 0.000 1.131 77 T CB -0.153 68.732 68.868 0.027 0.000 0.871 77 T HN 0.299 nan 8.240 nan 0.000 0.479 78 E N 1.269 121.543 120.200 0.123 0.000 2.106 78 E HA -0.026 4.324 4.350 0.000 0.000 0.192 78 E C 2.056 178.755 176.600 0.164 0.000 0.984 78 E CA 0.840 57.326 56.400 0.143 0.000 0.806 78 E CB -0.175 29.602 29.700 0.129 0.000 0.750 78 E HN 0.710 nan 8.360 nan 0.000 0.458 79 I N -2.572 118.036 120.570 0.064 0.000 3.976 79 I HA 0.172 4.342 4.170 0.000 0.000 0.337 79 I C 1.903 177.847 176.117 -0.287 0.000 1.359 79 I CA -0.108 61.102 61.300 -0.150 0.000 1.098 79 I CB -0.157 37.736 38.000 -0.179 0.000 1.027 79 I HN -0.074 nan 8.210 nan 0.000 0.394 80 H N 2.462 121.467 119.070 -0.107 0.000 2.489 80 H HA -0.179 4.377 4.556 0.000 0.000 0.293 80 H C 1.954 177.245 175.328 -0.061 0.000 1.066 80 H CA 2.129 58.134 56.048 -0.072 0.000 1.305 80 H CB -0.042 29.734 29.762 0.023 0.000 1.386 80 H HN 0.687 nan 8.280 nan 0.000 0.551 81 F N 0.955 120.949 119.950 0.075 0.000 2.287 81 F HA -0.177 4.350 4.527 0.000 0.000 0.301 81 F C 2.247 178.120 175.800 0.122 0.000 1.069 81 F CA 0.989 59.039 58.000 0.084 0.000 1.372 81 F CB -1.355 37.624 39.000 -0.035 0.000 1.056 81 F HN -0.030 nan 8.300 nan 0.000 0.523 82 V N -0.513 119.034 119.914 -0.611 0.000 2.594 82 V HA -0.211 3.909 4.120 0.000 0.000 0.253 82 V C 2.222 178.362 176.094 0.078 0.000 1.069 82 V CA 2.013 64.162 62.300 -0.252 0.000 1.082 82 V CB -2.123 29.391 31.823 -0.514 0.000 0.680 82 V HN 0.606 nan 8.190 nan 0.000 0.469 83 T N -2.551 111.951 114.554 -0.086 0.000 3.113 83 T HA 0.006 4.356 4.350 0.000 0.000 0.263 83 T C 1.621 176.372 174.700 0.085 0.000 1.143 83 T CA 0.998 63.074 62.100 -0.041 0.000 1.090 83 T CB -0.470 68.234 68.868 -0.273 0.000 0.922 83 T HN 0.577 nan 8.240 nan 0.000 0.521 84 K N -0.039 120.471 120.400 0.183 0.000 2.288 84 K HA 0.113 4.433 4.320 0.000 0.000 0.201 84 K C 0.546 177.228 176.600 0.137 0.000 1.048 84 K CA 0.207 56.618 56.287 0.206 0.000 0.956 84 K CB -0.120 32.593 32.500 0.355 0.000 0.746 84 K HN 0.386 nan 8.250 nan 0.000 0.461 85 c N 0.781 119.484 118.600 0.171 0.000 2.366 85 c HA 0.464 5.034 4.570 0.000 0.000 0.345 85 c C 0.806 174.887 174.090 -0.016 0.000 1.209 85 c CA -1.223 55.101 56.329 -0.009 0.000 2.050 85 c CB 1.035 43.446 42.510 -0.165 0.000 2.359 85 c HN 0.373 nan 8.230 nan 0.000 0.527 86 A N 2.514 125.271 122.820 -0.105 0.000 3.051 86 A HA 0.376 4.696 4.320 0.000 0.000 0.257 86 A C -0.061 177.488 177.584 -0.058 0.000 1.785 86 A CA -0.083 51.928 52.037 -0.044 0.000 1.420 86 A CB -0.847 18.128 19.000 -0.043 0.000 1.063 86 A HN 0.739 nan 8.150 nan 0.000 0.630 87 F N 0.966 120.949 119.950 0.055 0.000 2.538 87 F HA 0.086 4.613 4.527 0.000 0.000 0.371 87 F C 1.224 177.051 175.800 0.044 0.000 1.087 87 F CA 0.634 58.679 58.000 0.074 0.000 1.250 87 F CB 0.700 39.750 39.000 0.084 0.000 1.110 87 F HN 0.406 nan 8.300 nan 0.000 0.570 88 Q N 5.148 125.083 119.800 0.225 0.000 2.340 88 Q HA 0.207 4.547 4.340 0.000 0.000 0.249 88 Q C -2.009 174.052 176.000 0.101 0.000 0.957 88 Q CA -1.862 54.013 55.803 0.121 0.000 0.882 88 Q CB 0.413 29.197 28.738 0.077 0.000 1.235 88 Q HN 0.286 nan 8.270 nan 0.000 0.439 89 P HA 0.063 nan 4.420 nan 0.000 0.266 89 P C -2.443 174.872 177.300 0.024 0.000 1.193 89 P CA -0.900 62.222 63.100 0.037 0.000 0.770 89 P CB -0.639 31.074 31.700 0.021 0.000 0.836 90 P HA 0.043 nan 4.420 nan 0.000 0.263 90 P C -2.005 175.286 177.300 -0.015 0.000 1.175 90 P CA -0.385 62.722 63.100 0.012 0.000 0.761 90 P CB -0.979 30.811 31.700 0.149 0.000 0.794 91 P HA -0.027 nan 4.420 nan 0.000 0.270 91 P C 0.857 178.124 177.300 -0.055 0.000 1.223 91 P CA -0.014 63.042 63.100 -0.073 0.000 0.785 91 P CB 0.527 32.156 31.700 -0.120 0.000 0.923 92 S N 0.595 116.273 115.700 -0.037 0.000 2.383 92 S HA -0.207 4.263 4.470 0.000 0.000 0.229 92 S C 1.876 176.452 174.600 -0.040 0.000 1.030 92 S CA 1.552 59.739 58.200 -0.021 0.000 1.002 92 S CB -1.780 61.410 63.200 -0.016 0.000 0.829 92 S HN 0.709 nan 8.310 nan 0.000 0.467 93 c N 0.238 118.798 118.600 -0.068 0.000 2.491 93 c HA 0.469 5.039 4.570 0.000 0.000 0.277 93 c C 0.943 174.952 174.090 -0.135 0.000 1.455 93 c CA -1.128 55.150 56.329 -0.084 0.000 1.758 93 c CB -2.022 40.438 42.510 -0.083 0.000 1.745 93 c HN 0.477 nan 8.230 nan 0.000 0.558 94 L N 3.061 124.174 121.223 -0.185 0.000 2.433 94 L HA 0.338 4.678 4.340 0.000 0.000 0.275 94 L C 0.111 176.723 176.870 -0.429 0.000 1.128 94 L CA 0.577 55.209 54.840 -0.347 0.000 0.875 94 L CB -0.132 41.663 42.059 -0.441 0.000 1.171 94 L HN 0.287 nan 8.230 nan 0.000 0.463 95 R N 5.621 125.888 120.500 -0.388 0.000 2.294 95 R HA 0.378 4.718 4.340 0.000 0.000 0.319 95 R C -0.940 175.153 176.300 -0.345 0.000 0.984 95 R CA -0.356 55.592 56.100 -0.254 0.000 0.861 95 R CB 0.648 30.883 30.300 -0.109 0.000 1.104 95 R HN 0.371 nan 8.270 nan 0.000 0.451 96 F N 0.851 120.810 119.950 0.016 0.000 2.397 96 F HA 0.494 5.021 4.527 0.000 0.000 0.331 96 F C 0.741 176.564 175.800 0.038 0.000 1.090 96 F CA -0.883 57.142 58.000 0.041 0.000 1.065 96 F CB 1.361 40.404 39.000 0.072 0.000 1.184 96 F HN 0.050 nan 8.300 nan 0.000 0.499 97 V N 1.771 121.815 119.914 0.216 0.000 3.046 97 V HA 0.398 4.518 4.120 0.000 0.000 0.316 97 V C -0.900 175.259 176.094 0.109 0.000 1.104 97 V CA -0.677 61.696 62.300 0.122 0.000 1.006 97 V CB 2.159 34.020 31.823 0.064 0.000 1.058 97 V HN 0.807 nan 8.190 nan 0.000 0.440 98 Q N 1.452 121.286 119.800 0.057 0.000 2.259 98 Q HA 0.572 4.912 4.340 0.000 0.000 0.249 98 Q C -0.749 175.241 176.000 -0.016 0.000 0.914 98 Q CA 0.032 55.844 55.803 0.015 0.000 0.904 98 Q CB 1.556 30.290 28.738 -0.006 0.000 1.213 98 Q HN 0.910 nan 8.270 nan 0.000 0.428 99 T N 2.003 116.521 114.554 -0.060 0.000 2.792 99 T HA 0.351 4.701 4.350 0.000 0.000 0.303 99 T C -1.369 173.265 174.700 -0.110 0.000 1.310 99 T CA -0.841 61.219 62.100 -0.068 0.000 1.007 99 T CB 1.018 69.856 68.868 -0.049 0.000 1.335 99 T HN 0.649 nan 8.240 nan 0.000 0.504 100 N N 1.799 120.451 118.700 -0.081 0.000 2.530 100 N HA 0.292 5.032 4.740 0.000 0.000 0.277 100 N C 1.270 176.729 175.510 -0.086 0.000 1.168 100 N CA -0.364 52.641 53.050 -0.074 0.000 0.979 100 N CB 0.740 39.203 38.487 -0.039 0.000 1.141 100 N HN 0.636 nan 8.380 nan 0.000 0.459 101 I N 1.052 121.584 120.570 -0.065 0.000 2.423 101 I HA -0.318 3.852 4.170 0.000 0.000 0.254 101 I C 1.909 178.001 176.117 -0.042 0.000 1.151 101 I CA 1.172 62.431 61.300 -0.069 0.000 1.421 101 I CB 0.030 38.031 38.000 0.002 0.000 1.079 101 I HN 0.591 nan 8.210 nan 0.000 0.431 102 S N 0.674 116.362 115.700 -0.021 0.000 2.368 102 S HA -0.268 4.202 4.470 0.000 0.000 0.224 102 S C 2.110 176.703 174.600 -0.012 0.000 1.029 102 S CA 1.148 59.343 58.200 -0.009 0.000 0.988 102 S CB -0.530 62.667 63.200 -0.004 0.000 0.838 102 S HN 0.433 nan 8.310 nan 0.000 0.462 103 R N 1.340 121.827 120.500 -0.023 0.000 2.083 103 R HA 0.009 4.349 4.340 0.000 0.000 0.237 103 R C 2.245 178.534 176.300 -0.018 0.000 1.137 103 R CA 1.569 57.658 56.100 -0.018 0.000 0.951 103 R CB -1.245 29.040 30.300 -0.026 0.000 0.851 103 R HN 0.459 nan 8.270 nan 0.000 0.434 104 L N 0.192 121.389 121.223 -0.043 0.000 2.012 104 L HA -0.085 4.255 4.340 0.000 0.000 0.210 104 L C 2.043 178.907 176.870 -0.011 0.000 1.073 104 L CA 1.767 56.582 54.840 -0.041 0.000 0.748 104 L CB -0.505 41.489 42.059 -0.108 0.000 0.891 104 L HN 0.330 nan 8.230 nan 0.000 0.431 105 L N -1.086 120.133 121.223 -0.007 0.000 2.046 105 L HA -0.236 4.104 4.340 0.000 0.000 0.208 105 L C 2.651 179.540 176.870 0.031 0.000 1.077 105 L CA 1.668 56.518 54.840 0.017 0.000 0.747 105 L CB -0.485 41.586 42.059 0.020 0.000 0.896 105 L HN 0.463 nan 8.230 nan 0.000 0.432 106 Q N -0.128 119.687 119.800 0.025 0.000 2.119 106 Q HA -0.210 4.130 4.340 0.000 0.000 0.201 106 Q C 2.087 178.109 176.000 0.037 0.000 0.972 106 Q CA 1.351 57.175 55.803 0.035 0.000 0.847 106 Q CB 0.171 28.924 28.738 0.025 0.000 0.903 106 Q HN 0.441 nan 8.270 nan 0.000 0.433 107 E N -0.741 119.474 120.200 0.025 0.000 2.077 107 E HA -0.152 4.198 4.350 0.000 0.000 0.193 107 E C 1.974 178.586 176.600 0.019 0.000 0.989 107 E CA 1.543 57.958 56.400 0.024 0.000 0.800 107 E CB 0.048 29.761 29.700 0.020 0.000 0.746 107 E HN 0.356 nan 8.360 nan 0.000 0.452 108 T N 0.388 114.950 114.554 0.014 0.000 2.684 108 T HA -0.174 4.176 4.350 0.000 0.000 0.267 108 T C 2.047 176.736 174.700 -0.018 0.000 1.036 108 T CA 1.498 63.593 62.100 -0.008 0.000 1.148 108 T CB -0.288 68.579 68.868 -0.002 0.000 0.863 108 T HN 0.060 nan 8.240 nan 0.000 0.436 109 S N 0.539 116.264 115.700 0.042 0.000 2.353 109 S HA -0.161 4.309 4.470 0.000 0.000 0.222 109 S C 2.055 176.721 174.600 0.110 0.000 1.035 109 S CA 1.577 59.849 58.200 0.121 0.000 1.025 109 S CB -0.333 62.972 63.200 0.176 0.000 0.902 109 S HN 0.563 nan 8.310 nan 0.000 0.440 110 E N 0.306 120.554 120.200 0.080 0.000 2.058 110 E HA -0.235 4.115 4.350 0.000 0.000 0.194 110 E C 2.401 179.030 176.600 0.049 0.000 0.997 110 E CA 1.585 58.029 56.400 0.073 0.000 0.801 110 E CB -0.220 29.513 29.700 0.054 0.000 0.746 110 E HN 0.620 nan 8.360 nan 0.000 0.450 111 Q N 0.364 120.171 119.800 0.012 0.000 2.119 111 Q HA -0.100 4.240 4.340 0.000 0.000 0.201 111 Q C 2.266 178.240 176.000 -0.044 0.000 0.972 111 Q CA 0.917 56.715 55.803 -0.008 0.000 0.847 111 Q CB -0.021 28.704 28.738 -0.023 0.000 0.903 111 Q HN 0.276 nan 8.270 nan 0.000 0.433 112 L N -0.363 120.776 121.223 -0.140 0.000 2.141 112 L HA -0.158 4.182 4.340 0.000 0.000 0.209 112 L C 2.156 178.934 176.870 -0.154 0.000 1.094 112 L CA 0.512 55.156 54.840 -0.328 0.000 0.763 112 L CB -0.229 41.268 42.059 -0.936 0.000 0.908 112 L HN 0.123 nan 8.230 nan 0.000 0.437 113 V N -0.077 119.871 119.914 0.057 0.000 2.270 113 V HA -0.275 3.845 4.120 0.000 0.000 0.245 113 V C 2.715 178.893 176.094 0.141 0.000 1.043 113 V CA 1.874 64.305 62.300 0.218 0.000 1.014 113 V CB -0.804 31.147 31.823 0.213 0.000 0.645 113 V HN 0.477 nan 8.190 nan 0.000 0.447 114 A N -0.568 122.320 122.820 0.114 0.000 1.933 114 A HA -0.168 4.152 4.320 0.000 0.000 0.218 114 A C 2.106 179.811 177.584 0.202 0.000 1.175 114 A CA 1.763 53.888 52.037 0.146 0.000 0.628 114 A CB -0.519 18.545 19.000 0.106 0.000 0.814 114 A HN 0.412 nan 8.150 nan 0.000 0.444 115 L N -0.535 120.762 121.223 0.122 0.000 2.240 115 L HA 0.009 4.349 4.340 0.000 0.000 0.211 115 L C 2.103 179.031 176.870 0.097 0.000 1.106 115 L CA 1.939 56.854 54.840 0.126 0.000 0.793 115 L CB -0.815 41.246 42.059 0.003 0.000 0.927 115 L HN 0.430 nan 8.230 nan 0.000 0.446 116 K N 0.864 121.294 120.400 0.051 0.000 2.052 116 K HA -0.179 4.141 4.320 0.000 0.000 0.215 116 K C -0.823 175.756 176.600 -0.035 0.000 1.053 116 K CA 2.406 58.703 56.287 0.016 0.000 0.934 116 K CB -1.403 31.152 32.500 0.092 0.000 0.717 116 K HN 0.250 nan 8.250 nan 0.000 0.450 117 P HA 0.028 nan 4.420 nan 0.000 0.245 117 P C 0.110 177.102 177.300 -0.513 0.000 1.206 117 P CA 0.813 63.709 63.100 -0.340 0.000 0.781 117 P CB 0.002 31.415 31.700 -0.479 0.000 0.994 118 W N -1.874 119.469 121.300 0.072 0.000 2.975 118 W HA 0.298 4.958 4.660 0.000 0.000 0.316 118 W C 1.695 178.369 176.519 0.259 0.000 1.131 118 W CA -0.498 56.927 57.345 0.134 0.000 1.624 118 W CB -0.530 29.026 29.460 0.160 0.000 1.038 118 W HN -0.211 nan 8.180 nan 0.000 0.571 119 I N 1.454 122.233 120.570 0.349 0.000 2.236 119 I HA -0.309 3.861 4.170 0.000 0.000 0.249 119 I C 2.432 178.822 176.117 0.456 0.000 1.102 119 I CA 2.374 63.859 61.300 0.307 0.000 1.365 119 I CB -0.428 37.454 38.000 -0.196 0.000 1.051 119 I HN 0.019 nan 8.210 nan 0.000 0.420 120 T N -3.706 110.995 114.554 0.246 0.000 3.069 120 T HA 0.176 4.526 4.350 0.000 0.000 0.252 120 T C 1.821 176.609 174.700 0.147 0.000 1.053 120 T CA -0.109 62.116 62.100 0.209 0.000 0.964 120 T CB -0.154 68.764 68.868 0.084 0.000 1.005 120 T HN 0.291 nan 8.240 nan 0.000 0.532 121 R N 0.191 120.795 120.500 0.173 0.000 2.206 121 R HA 0.258 4.598 4.340 0.000 0.000 0.198 121 R C 0.645 176.999 176.300 0.090 0.000 0.986 121 R CA 0.319 56.499 56.100 0.134 0.000 1.029 121 R CB 0.239 30.648 30.300 0.182 0.000 0.966 121 R HN 0.417 nan 8.270 nan 0.000 0.487 122 Q N 0.678 120.483 119.800 0.009 0.000 2.180 122 Q HA 0.169 4.509 4.340 0.000 0.000 0.241 122 Q C -0.675 174.983 176.000 -0.570 0.000 0.970 122 Q CA -0.556 55.024 55.803 -0.371 0.000 0.919 122 Q CB 1.063 29.364 28.738 -0.728 0.000 1.222 122 Q HN -0.131 nan 8.270 nan 0.000 0.482 123 N N 0.451 118.813 118.700 -0.564 0.000 2.476 123 N HA 0.218 4.958 4.740 0.000 0.000 0.257 123 N C -1.047 174.194 175.510 -0.449 0.000 0.970 123 N CA -0.184 52.644 53.050 -0.371 0.000 0.938 123 N CB 0.202 38.573 38.487 -0.194 0.000 1.144 123 N HN 0.351 nan 8.380 nan 0.000 0.500 124 F N 1.289 121.248 119.950 0.015 0.000 2.693 124 F HA 0.258 4.785 4.527 0.000 0.000 0.303 124 F C 2.102 177.882 175.800 -0.033 0.000 1.097 124 F CA -0.271 57.741 58.000 0.019 0.000 1.330 124 F CB 0.040 39.117 39.000 0.128 0.000 1.067 124 F HN 0.414 nan 8.300 nan 0.000 0.565 125 S N 0.989 116.715 115.700 0.043 0.000 2.389 125 S HA -0.268 4.202 4.470 0.000 0.000 0.231 125 S C 2.123 176.732 174.600 0.015 0.000 1.052 125 S CA 1.767 59.960 58.200 -0.011 0.000 1.053 125 S CB -0.332 62.846 63.200 -0.036 0.000 0.886 125 S HN 0.561 nan 8.310 nan 0.000 0.456 126 R N 0.044 120.571 120.500 0.045 0.000 2.325 126 R HA 0.179 4.519 4.340 0.000 0.000 0.214 126 R C 0.948 177.362 176.300 0.189 0.000 0.961 126 R CA 0.567 56.720 56.100 0.088 0.000 1.086 126 R CB -0.829 29.509 30.300 0.064 0.000 1.037 126 R HN 0.336 nan 8.270 nan 0.000 0.493 127 c N 0.096 118.821 118.600 0.207 0.000 3.070 127 c HA 0.291 4.861 4.570 0.000 0.000 0.280 127 c C 2.077 176.521 174.090 0.590 0.000 1.264 127 c CA -0.466 56.103 56.329 0.401 0.000 1.690 127 c CB -0.441 42.211 42.510 0.238 0.000 2.049 127 c HN 0.528 nan 8.230 nan 0.000 0.636 128 L N 0.851 122.153 121.223 0.132 0.000 2.349 128 L HA -0.074 4.267 4.340 0.000 0.000 0.220 128 L C 0.750 177.758 176.870 0.230 0.000 1.130 128 L CA 1.466 56.262 54.840 -0.073 0.000 0.791 128 L CB -0.358 41.601 42.059 -0.167 0.000 0.918 128 L HN 0.501 nan 8.230 nan 0.000 0.444 129 E N 0.380 120.758 120.200 0.297 0.000 2.145 129 E HA 0.329 4.679 4.350 0.000 0.000 0.262 129 E C -0.911 175.736 176.600 0.078 0.000 0.883 129 E CA -0.737 55.766 56.400 0.171 0.000 0.748 129 E CB 1.824 31.581 29.700 0.095 0.000 1.140 129 E HN -0.029 nan 8.360 nan 0.000 0.417 130 L N 2.871 123.966 121.223 -0.214 0.000 2.452 130 L HA 0.126 4.466 4.340 0.000 0.000 0.267 130 L C 0.215 176.681 176.870 -0.675 0.000 1.188 130 L CA 0.790 55.077 54.840 -0.921 0.000 0.821 130 L CB 0.344 41.977 42.059 -0.710 0.000 1.102 130 L HN 0.476 nan 8.230 nan 0.000 0.470 131 Q N 0.936 120.183 119.800 -0.923 0.000 2.379 131 Q HA 0.468 4.808 4.340 0.000 0.000 0.278 131 Q C -1.278 174.510 176.000 -0.353 0.000 1.068 131 Q CA -0.817 54.718 55.803 -0.447 0.000 0.816 131 Q CB 2.136 30.736 28.738 -0.229 0.000 1.387 131 Q HN 0.628 nan 8.270 nan 0.000 0.413 132 c N 0.000 118.474 118.600 -0.211 0.000 2.653 132 c HA 0.000 4.570 4.570 0.000 0.000 0.325 132 c CA 0.000 56.239 56.329 -0.150 0.000 1.963 132 c CB 0.000 42.429 42.510 -0.136 0.000 2.134 132 c HN 0.000 nan 8.230 nan 0.000 0.568