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 1yi5_1_D DATA FIRST_RESID 1 DATA SEQUENCE LDRADILYNI RQTSRPDVIP TQRDRPVAVS VSLKFINILE VNEITNEVDV DATA SEQUENCE VFWQQTTWSD RTLAWNSSHS PDQVSVPISS LWVPDLAAYN AISKPEVLTP DATA SEQUENCE QLARVVSDGE VLYMPSIRQR FScDVSGVDT ESGATcRIKI GSWTHHSREI DATA SEQUENCE SVDPTTENSD DSEYFSQYSR FEILDVTQKK NSVTYSCCPE AYEDVEVSLN DATA SEQUENCE FRKKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.847 176.870 -0.038 0.000 1.165 1 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 1 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 2 D N 1.282 121.652 120.400 -0.051 0.000 2.477 2 D HA 0.478 5.118 4.640 0.000 0.000 0.234 2 D C 0.708 176.956 176.300 -0.087 0.000 1.048 2 D CA -0.904 53.066 54.000 -0.051 0.000 0.959 2 D CB 1.194 41.972 40.800 -0.036 0.000 1.408 2 D HN 0.329 nan 8.370 nan 0.000 0.496 3 R N 0.603 121.058 120.500 -0.075 0.000 2.159 3 R HA -0.269 4.071 4.340 0.000 0.000 0.249 3 R C 1.955 178.186 176.300 -0.115 0.000 1.136 3 R CA 2.272 58.313 56.100 -0.099 0.000 0.951 3 R CB -1.037 29.227 30.300 -0.060 0.000 0.876 3 R HN 0.597 nan 8.270 nan 0.000 0.440 4 A N 1.662 124.433 122.820 -0.082 0.000 1.873 4 A HA -0.234 4.087 4.320 0.000 0.000 0.218 4 A C 1.739 179.288 177.584 -0.058 0.000 1.193 4 A CA 2.088 54.083 52.037 -0.071 0.000 0.629 4 A CB -0.609 18.348 19.000 -0.071 0.000 0.826 4 A HN 0.230 nan 8.150 nan 0.000 0.447 5 D N -0.558 119.804 120.400 -0.062 0.000 2.263 5 D HA -0.057 4.583 4.640 0.000 0.000 0.208 5 D C 1.677 177.945 176.300 -0.052 0.000 0.971 5 D CA 0.733 54.731 54.000 -0.004 0.000 0.867 5 D CB -0.210 40.580 40.800 -0.016 0.000 0.929 5 D HN 0.552 nan 8.370 nan 0.000 0.492 6 I N -0.220 120.223 120.570 -0.210 0.000 2.333 6 I HA -0.158 4.012 4.170 0.000 0.000 0.246 6 I C 2.104 178.033 176.117 -0.314 0.000 1.106 6 I CA 0.475 61.516 61.300 -0.433 0.000 1.411 6 I CB 0.075 37.596 38.000 -0.797 0.000 1.082 6 I HN -0.035 nan 8.210 nan 0.000 0.420 7 L N -0.556 120.550 121.223 -0.194 0.000 2.201 7 L HA -0.240 4.100 4.340 0.000 0.000 0.212 7 L C 2.568 179.423 176.870 -0.024 0.000 1.105 7 L CA 1.123 55.896 54.840 -0.112 0.000 0.775 7 L CB -0.612 41.402 42.059 -0.075 0.000 0.913 7 L HN 0.291 nan 8.230 nan 0.000 0.440 8 Y N 1.114 121.339 120.300 -0.125 0.000 2.242 8 Y HA -0.214 4.336 4.550 0.000 0.000 0.291 8 Y C 2.301 178.153 175.900 -0.080 0.000 1.137 8 Y CA 1.392 59.439 58.100 -0.088 0.000 1.181 8 Y CB -0.269 38.143 38.460 -0.080 0.000 0.989 8 Y HN 0.188 nan 8.280 nan 0.000 0.527 9 N N 0.550 119.144 118.700 -0.178 0.000 2.013 9 N HA -0.214 4.526 4.740 0.000 0.000 0.195 9 N C 1.989 177.392 175.510 -0.178 0.000 1.051 9 N CA 2.331 55.243 53.050 -0.230 0.000 0.851 9 N CB -0.643 37.747 38.487 -0.161 0.000 1.044 9 N HN 0.415 nan 8.380 nan 0.000 0.422 10 I N 0.597 121.089 120.570 -0.130 0.000 2.142 10 I HA -0.247 3.923 4.170 0.000 0.000 0.240 10 I C 2.584 178.669 176.117 -0.053 0.000 1.078 10 I CA 0.946 62.205 61.300 -0.070 0.000 1.343 10 I CB -0.232 37.726 38.000 -0.069 0.000 1.046 10 I HN 0.168 nan 8.210 nan 0.000 0.405 11 R N 0.749 121.214 120.500 -0.058 0.000 2.103 11 R HA -0.283 4.057 4.340 0.000 0.000 0.242 11 R C 2.260 178.530 176.300 -0.050 0.000 1.142 11 R CA 2.156 58.236 56.100 -0.034 0.000 0.960 11 R CB -0.205 30.088 30.300 -0.011 0.000 0.858 11 R HN 0.318 nan 8.270 nan 0.000 0.439 12 Q N -0.732 118.999 119.800 -0.114 0.000 2.212 12 Q HA -0.021 4.319 4.340 0.000 0.000 0.199 12 Q C 1.383 177.316 176.000 -0.112 0.000 0.950 12 Q CA 1.832 57.551 55.803 -0.139 0.000 0.863 12 Q CB 0.574 29.130 28.738 -0.304 0.000 0.944 12 Q HN 0.559 nan 8.270 nan 0.000 0.465 13 T N -3.311 111.177 114.554 -0.111 0.000 3.001 13 T HA 0.269 4.619 4.350 0.000 0.000 0.251 13 T C 0.704 175.388 174.700 -0.026 0.000 1.040 13 T CA -0.104 61.953 62.100 -0.072 0.000 0.985 13 T CB 0.517 69.334 68.868 -0.086 0.000 1.011 13 T HN -0.001 nan 8.240 nan 0.000 0.509 14 S N 1.207 116.902 115.700 -0.009 0.000 2.578 14 S HA 0.568 5.038 4.470 0.000 0.000 0.283 14 S C -0.564 174.066 174.600 0.050 0.000 1.195 14 S CA -0.894 57.326 58.200 0.033 0.000 1.050 14 S CB 0.539 63.776 63.200 0.063 0.000 1.012 14 S HN 0.361 nan 8.310 nan 0.000 0.511 15 R N 3.793 124.340 120.500 0.079 0.000 2.371 15 R HA 0.283 4.623 4.340 0.000 0.000 0.312 15 R C -2.155 174.238 176.300 0.155 0.000 0.980 15 R CA -1.859 54.293 56.100 0.087 0.000 0.867 15 R CB 1.235 31.573 30.300 0.064 0.000 1.163 15 R HN 0.414 nan 8.270 nan 0.000 0.492 16 P HA -0.227 nan 4.420 nan 0.000 0.217 16 P C -0.033 177.388 177.300 0.201 0.000 1.158 16 P CA 1.470 64.655 63.100 0.142 0.000 0.887 16 P CB 0.257 31.993 31.700 0.060 0.000 0.792 17 D N -0.376 120.133 120.400 0.182 0.000 2.514 17 D HA 0.274 4.914 4.640 0.000 0.000 0.267 17 D C -1.104 175.334 176.300 0.231 0.000 1.165 17 D CA -0.046 54.100 54.000 0.242 0.000 0.958 17 D CB 0.499 41.383 40.800 0.139 0.000 0.992 17 D HN -0.174 nan 8.370 nan 0.000 0.506 18 V N 4.132 124.223 119.914 0.295 0.000 2.568 18 V HA 0.176 4.296 4.120 0.000 0.000 0.276 18 V C 0.321 176.314 176.094 -0.167 0.000 1.002 18 V CA -0.816 61.535 62.300 0.086 0.000 0.879 18 V CB 2.023 33.861 31.823 0.026 0.000 1.040 18 V HN 0.378 nan 8.190 nan 0.000 0.457 19 I N 7.380 127.764 120.570 -0.310 0.000 2.752 19 I HA 0.120 4.290 4.170 0.000 0.000 0.286 19 I C -1.714 173.929 176.117 -0.789 0.000 1.180 19 I CA -0.924 59.763 61.300 -1.022 0.000 1.404 19 I CB 1.130 38.828 38.000 -0.504 0.000 1.389 19 I HN 0.437 nan 8.210 nan 0.000 0.549 20 P HA -0.021 nan 4.420 nan 0.000 0.257 20 P C -0.487 176.608 177.300 -0.341 0.000 1.359 20 P CA 0.217 63.037 63.100 -0.467 0.000 1.239 20 P CB -0.170 31.306 31.700 -0.374 0.000 1.549 21 T N 2.926 117.332 114.554 -0.248 0.000 2.869 21 T HA 0.204 4.554 4.350 0.000 0.000 0.295 21 T C -0.173 174.463 174.700 -0.106 0.000 0.987 21 T CA -0.273 61.728 62.100 -0.164 0.000 1.109 21 T CB 0.226 69.020 68.868 -0.123 0.000 0.932 21 T HN 0.220 nan 8.240 nan 0.000 0.518 22 Q N 3.479 123.230 119.800 -0.081 0.000 2.381 22 Q HA 0.389 4.729 4.340 0.000 0.000 0.263 22 Q C -0.500 175.476 176.000 -0.039 0.000 1.030 22 Q CA -0.818 54.954 55.803 -0.051 0.000 0.772 22 Q CB 1.075 29.790 28.738 -0.039 0.000 1.232 22 Q HN 0.585 nan 8.270 nan 0.000 0.476 23 R N 2.076 122.556 120.500 -0.033 0.000 3.097 23 R HA -0.225 4.115 4.340 0.000 0.000 0.253 23 R C 0.032 176.323 176.300 -0.016 0.000 0.766 23 R CA 1.017 57.103 56.100 -0.023 0.000 1.062 23 R CB -0.364 29.926 30.300 -0.017 0.000 0.935 23 R HN 0.683 nan 8.270 nan 0.000 0.388 24 D N -0.147 120.246 120.400 -0.010 0.000 2.978 24 D HA -0.224 4.416 4.640 0.000 0.000 0.205 24 D C -0.559 175.737 176.300 -0.007 0.000 1.093 24 D CA 1.492 55.492 54.000 -0.000 0.000 1.006 24 D CB -0.235 40.566 40.800 0.002 0.000 1.116 24 D HN 0.536 nan 8.370 nan 0.000 0.419 25 R N 0.522 121.010 120.500 -0.020 0.000 2.295 25 R HA 0.372 4.712 4.340 0.000 0.000 0.324 25 R C -2.194 174.082 176.300 -0.040 0.000 0.968 25 R CA -1.578 54.507 56.100 -0.025 0.000 0.837 25 R CB 1.487 31.773 30.300 -0.023 0.000 1.133 25 R HN 0.024 nan 8.270 nan 0.000 0.450 26 P HA 0.015 nan 4.420 nan 0.000 0.282 26 P C -0.622 176.642 177.300 -0.060 0.000 1.286 26 P CA -0.307 62.756 63.100 -0.061 0.000 0.777 26 P CB 0.501 32.163 31.700 -0.064 0.000 1.184 27 V N -0.194 119.678 119.914 -0.070 0.000 2.370 27 V HA 0.396 4.516 4.120 0.000 0.000 0.279 27 V C 0.684 176.801 176.094 0.040 0.000 1.029 27 V CA -0.803 61.467 62.300 -0.050 0.000 0.870 27 V CB 0.384 32.106 31.823 -0.169 0.000 0.984 27 V HN 0.645 nan 8.190 nan 0.000 0.451 28 A N 5.759 128.625 122.820 0.078 0.000 2.544 28 A HA 0.505 4.825 4.320 0.000 0.000 0.301 28 A C -0.090 177.605 177.584 0.186 0.000 1.368 28 A CA -0.116 51.984 52.037 0.106 0.000 1.045 28 A CB -0.342 18.710 19.000 0.087 0.000 1.129 28 A HN 0.682 nan 8.150 nan 0.000 0.540 29 V N 3.263 123.287 119.914 0.183 0.000 2.407 29 V HA 0.460 4.580 4.120 0.000 0.000 0.278 29 V C 0.698 176.912 176.094 0.200 0.000 1.037 29 V CA -0.078 62.372 62.300 0.250 0.000 0.900 29 V CB 1.473 33.429 31.823 0.221 0.000 0.983 29 V HN 0.903 nan 8.190 nan 0.000 0.459 30 S N 5.622 121.455 115.700 0.222 0.000 2.498 30 S HA 0.692 5.162 4.470 0.000 0.000 0.324 30 S C -0.759 173.946 174.600 0.175 0.000 1.071 30 S CA -0.505 57.794 58.200 0.164 0.000 1.113 30 S CB 1.104 64.383 63.200 0.132 0.000 0.976 30 S HN 0.425 nan 8.310 nan 0.000 0.462 31 V N 3.186 123.190 119.914 0.150 0.000 2.850 31 V HA 0.911 5.031 4.120 0.000 0.000 0.315 31 V C 0.244 176.415 176.094 0.128 0.000 1.064 31 V CA -0.681 61.708 62.300 0.149 0.000 0.979 31 V CB 1.830 33.739 31.823 0.144 0.000 1.039 31 V HN 0.951 nan 8.190 nan 0.000 0.452 32 S N 1.821 117.603 115.700 0.136 0.000 2.543 32 S HA 0.602 5.072 4.470 0.000 0.000 0.274 32 S C -1.755 172.944 174.600 0.166 0.000 1.149 32 S CA -0.637 57.644 58.200 0.135 0.000 0.866 32 S CB 1.188 64.461 63.200 0.122 0.000 1.111 32 S HN 0.592 nan 8.310 nan 0.000 0.457 33 L N 4.183 125.513 121.223 0.177 0.000 2.272 33 L HA 0.560 4.900 4.340 0.000 0.000 0.289 33 L C -0.193 176.814 176.870 0.229 0.000 1.032 33 L CA -0.769 54.185 54.840 0.191 0.000 0.810 33 L CB 1.330 43.429 42.059 0.066 0.000 1.205 33 L HN 0.495 nan 8.230 nan 0.000 0.422 34 K N 4.225 124.731 120.400 0.177 0.000 2.334 34 K HA 0.387 4.707 4.320 0.000 0.000 0.265 34 K C -0.789 175.846 176.600 0.059 0.000 1.039 34 K CA -0.488 55.878 56.287 0.133 0.000 0.920 34 K CB 1.202 33.730 32.500 0.046 0.000 1.160 34 K HN 0.211 nan 8.250 nan 0.000 0.451 35 F N 3.682 123.646 119.950 0.024 0.000 2.438 35 F HA 0.111 4.638 4.527 0.000 0.000 0.356 35 F C 1.729 177.673 175.800 0.239 0.000 1.099 35 F CA -0.294 57.769 58.000 0.105 0.000 1.185 35 F CB 0.520 39.505 39.000 -0.025 0.000 1.115 35 F HN 0.356 nan 8.300 nan 0.000 0.526 36 I N 1.437 122.156 120.570 0.248 0.000 2.899 36 I HA 0.060 4.230 4.170 0.000 0.000 0.257 36 I C 0.373 176.422 176.117 -0.113 0.000 1.115 36 I CA 0.809 62.124 61.300 0.026 0.000 1.451 36 I CB -0.264 37.611 38.000 -0.209 0.000 1.251 36 I HN 0.453 nan 8.210 nan 0.000 0.456 37 N N 0.669 119.424 118.700 0.091 0.000 2.493 37 N HA 0.327 5.067 4.740 0.000 0.000 0.279 37 N C -1.407 174.246 175.510 0.237 0.000 1.082 37 N CA -0.285 52.731 53.050 -0.057 0.000 0.963 37 N CB 2.434 40.869 38.487 -0.088 0.000 1.627 37 N HN -0.081 nan 8.380 nan 0.000 0.499 38 I N 4.554 125.338 120.570 0.356 0.000 2.312 38 I HA 0.179 4.349 4.170 0.000 0.000 0.291 38 I C 1.246 177.534 176.117 0.284 0.000 1.031 38 I CA -0.253 61.204 61.300 0.262 0.000 1.293 38 I CB 1.302 39.398 38.000 0.160 0.000 1.403 38 I HN 0.461 nan 8.210 nan 0.000 0.484 39 L N 5.125 126.467 121.223 0.198 0.000 2.327 39 L HA 0.241 4.581 4.340 0.000 0.000 0.192 39 L C 0.761 177.780 176.870 0.248 0.000 1.158 39 L CA 0.422 55.386 54.840 0.207 0.000 0.813 39 L CB 0.202 42.346 42.059 0.141 0.000 1.021 39 L HN 0.530 nan 8.230 nan 0.000 0.481 40 E N -0.002 120.298 120.200 0.167 0.000 2.179 40 E HA 0.472 4.822 4.350 0.000 0.000 0.275 40 E C -1.468 175.204 176.600 0.119 0.000 0.945 40 E CA -0.379 56.117 56.400 0.160 0.000 0.792 40 E CB 2.424 32.187 29.700 0.105 0.000 1.125 40 E HN -0.105 nan 8.360 nan 0.000 0.397 41 V N 3.111 123.128 119.914 0.171 0.000 2.841 41 V HA 0.373 4.493 4.120 0.000 0.000 0.310 41 V C -0.608 175.570 176.094 0.140 0.000 1.090 41 V CA -1.008 61.351 62.300 0.098 0.000 0.930 41 V CB 2.051 33.867 31.823 -0.013 0.000 1.014 41 V HN 0.570 nan 8.190 nan 0.000 0.425 42 N N 2.289 121.051 118.700 0.102 0.000 2.648 42 N HA 0.186 4.926 4.740 0.000 0.000 0.261 42 N C 0.746 176.306 175.510 0.083 0.000 1.138 42 N CA -0.322 52.784 53.050 0.093 0.000 0.804 42 N CB 1.508 40.039 38.487 0.073 0.000 1.237 42 N HN 0.828 nan 8.380 nan 0.000 0.532 43 E N 3.252 123.506 120.200 0.090 0.000 2.187 43 E HA -0.176 4.174 4.350 0.000 0.000 0.199 43 E C 1.102 177.734 176.600 0.053 0.000 1.004 43 E CA 1.086 57.528 56.400 0.070 0.000 0.813 43 E CB 0.302 30.041 29.700 0.065 0.000 0.736 43 E HN 0.613 nan 8.360 nan 0.000 0.468 44 I N 0.406 121.007 120.570 0.052 0.000 2.353 44 I HA -0.154 4.016 4.170 0.000 0.000 0.248 44 I C 2.314 178.454 176.117 0.039 0.000 1.119 44 I CA 1.639 62.964 61.300 0.041 0.000 1.417 44 I CB -1.238 36.785 38.000 0.039 0.000 1.078 44 I HN 0.147 nan 8.210 nan 0.000 0.421 45 T N -2.840 111.740 114.554 0.044 0.000 3.092 45 T HA 0.190 4.540 4.350 0.000 0.000 0.258 45 T C 0.476 175.204 174.700 0.046 0.000 1.031 45 T CA -0.381 61.743 62.100 0.040 0.000 0.925 45 T CB -0.786 68.105 68.868 0.038 0.000 1.036 45 T HN 0.298 nan 8.240 nan 0.000 0.544 46 N N 1.865 120.596 118.700 0.052 0.000 2.699 46 N HA -0.158 4.582 4.740 0.000 0.000 0.256 46 N C -0.936 174.615 175.510 0.068 0.000 0.993 46 N CA 0.542 53.628 53.050 0.060 0.000 0.759 46 N CB -0.767 37.752 38.487 0.053 0.000 0.906 46 N HN 0.690 nan 8.380 nan 0.000 0.541 47 E N 0.209 120.449 120.200 0.067 0.000 2.199 47 E HA 0.510 4.860 4.350 0.000 0.000 0.265 47 E C -0.835 175.804 176.600 0.066 0.000 0.882 47 E CA -0.759 55.680 56.400 0.066 0.000 0.759 47 E CB 2.106 31.836 29.700 0.051 0.000 1.148 47 E HN -0.042 nan 8.360 nan 0.000 0.412 48 V N 2.823 122.786 119.914 0.081 0.000 2.604 48 V HA 0.269 4.389 4.120 0.000 0.000 0.305 48 V C -0.549 175.607 176.094 0.103 0.000 1.043 48 V CA -0.798 61.534 62.300 0.052 0.000 0.888 48 V CB 2.060 33.890 31.823 0.012 0.000 0.995 48 V HN 0.653 nan 8.190 nan 0.000 0.429 49 D N 2.506 122.954 120.400 0.080 0.000 2.256 49 D HA 0.610 5.250 4.640 0.000 0.000 0.240 49 D C -1.118 175.267 176.300 0.142 0.000 1.062 49 D CA 0.086 54.155 54.000 0.115 0.000 0.832 49 D CB 2.064 42.918 40.800 0.089 0.000 1.135 49 D HN 0.373 nan 8.370 nan 0.000 0.484 50 V N 3.332 123.384 119.914 0.230 0.000 3.130 50 V HA 0.651 4.771 4.120 0.000 0.000 0.310 50 V C -1.422 174.865 176.094 0.322 0.000 1.158 50 V CA -0.463 61.992 62.300 0.259 0.000 1.029 50 V CB 2.444 34.422 31.823 0.258 0.000 1.057 50 V HN 0.326 nan 8.190 nan 0.000 0.436 51 V N 5.277 125.375 119.914 0.307 0.000 2.623 51 V HA 0.722 4.842 4.120 0.000 0.000 0.304 51 V C -0.798 175.455 176.094 0.264 0.000 1.054 51 V CA -0.433 62.025 62.300 0.263 0.000 0.882 51 V CB 1.276 33.194 31.823 0.158 0.000 1.002 51 V HN 0.967 nan 8.190 nan 0.000 0.424 52 F N 1.319 121.231 119.950 -0.064 0.000 2.668 52 F HA 0.820 5.347 4.527 0.000 0.000 0.309 52 F C -2.067 173.789 175.800 0.093 0.000 1.117 52 F CA -1.186 56.695 58.000 -0.199 0.000 0.951 52 F CB 1.436 40.036 39.000 -0.668 0.000 1.323 52 F HN 0.346 nan 8.300 nan 0.000 0.451 53 W N 2.636 123.843 121.300 -0.155 0.000 2.283 53 W HA 0.416 5.076 4.660 0.000 0.000 0.317 53 W C 0.018 176.470 176.519 -0.112 0.000 1.042 53 W CA -1.000 56.227 57.345 -0.196 0.000 1.348 53 W CB 1.186 30.585 29.460 -0.102 0.000 1.216 53 W HN 0.704 nan 8.180 nan 0.000 0.404 54 Q N 2.258 122.035 119.800 -0.037 0.000 3.159 54 Q HA -0.030 4.310 4.340 0.000 0.000 0.280 54 Q C 0.633 176.660 176.000 0.044 0.000 1.403 54 Q CA 0.000 55.837 55.803 0.057 0.000 0.957 54 Q CB 0.008 28.729 28.738 -0.029 0.000 1.729 54 Q HN 0.389 nan 8.270 nan 0.000 0.551 55 Q N 1.629 121.502 119.800 0.121 0.000 2.385 55 Q HA -0.050 4.290 4.340 0.000 0.000 0.273 55 Q C -0.940 175.133 176.000 0.122 0.000 1.281 55 Q CA 0.515 56.387 55.803 0.115 0.000 0.952 55 Q CB 0.213 29.039 28.738 0.147 0.000 1.419 55 Q HN 0.314 nan 8.270 nan 0.000 0.472 56 T N 2.478 117.107 114.554 0.125 0.000 2.912 56 T HA 0.675 5.025 4.350 0.000 0.000 0.288 56 T C -0.663 174.206 174.700 0.282 0.000 1.030 56 T CA -0.638 61.610 62.100 0.246 0.000 1.020 56 T CB 1.977 71.019 68.868 0.289 0.000 1.056 56 T HN 0.407 nan 8.240 nan 0.000 0.480 57 T N 1.684 116.490 114.554 0.420 0.000 3.012 57 T HA 0.633 4.983 4.350 0.000 0.000 0.330 57 T C -1.677 173.324 174.700 0.503 0.000 1.321 57 T CA -1.035 61.196 62.100 0.219 0.000 1.067 57 T CB 1.107 70.050 68.868 0.126 0.000 1.235 57 T HN 0.869 nan 8.240 nan 0.000 0.479 58 W N -0.375 121.003 121.300 0.129 0.000 2.895 58 W HA 0.774 5.434 4.660 0.000 0.000 0.377 58 W C -1.392 175.181 176.519 0.091 0.000 1.191 58 W CA -0.992 56.428 57.345 0.126 0.000 1.179 58 W CB 0.946 30.524 29.460 0.196 0.000 1.469 58 W HN 0.521 nan 8.180 nan 0.000 0.577 59 S N 1.536 117.448 115.700 0.353 0.000 2.601 59 S HA 0.217 4.687 4.470 0.000 0.000 0.312 59 S C -1.474 173.261 174.600 0.226 0.000 1.107 59 S CA -0.328 57.981 58.200 0.181 0.000 1.129 59 S CB -0.118 63.146 63.200 0.107 0.000 0.982 59 S HN 0.384 nan 8.310 nan 0.000 0.469 60 D N 2.870 123.404 120.400 0.224 0.000 2.427 60 D HA 0.304 4.944 4.640 0.000 0.000 0.226 60 D C 0.912 177.268 176.300 0.094 0.000 1.076 60 D CA -0.407 53.702 54.000 0.181 0.000 0.849 60 D CB 0.730 41.707 40.800 0.296 0.000 1.052 60 D HN 0.401 nan 8.370 nan 0.000 0.515 61 R N 0.932 121.462 120.500 0.050 0.000 2.246 61 R HA -0.023 4.317 4.340 0.000 0.000 0.199 61 R C 2.021 178.343 176.300 0.037 0.000 0.984 61 R CA 0.994 57.112 56.100 0.029 0.000 1.015 61 R CB 0.276 30.581 30.300 0.008 0.000 0.930 61 R HN 0.494 nan 8.270 nan 0.000 0.475 62 T N -0.616 113.962 114.554 0.040 0.000 2.788 62 T HA -0.106 4.244 4.350 0.000 0.000 0.268 62 T C 1.914 176.659 174.700 0.074 0.000 1.044 62 T CA 0.961 63.085 62.100 0.041 0.000 1.139 62 T CB -0.322 68.562 68.868 0.026 0.000 0.867 62 T HN 0.122 nan 8.240 nan 0.000 0.454 63 L N 1.583 122.870 121.223 0.106 0.000 2.042 63 L HA 0.084 4.424 4.340 0.000 0.000 0.210 63 L C 2.209 179.238 176.870 0.266 0.000 1.076 63 L CA 0.653 55.593 54.840 0.166 0.000 0.749 63 L CB -1.663 40.513 42.059 0.195 0.000 0.893 63 L HN 0.398 nan 8.230 nan 0.000 0.432 64 A N 0.292 123.230 122.820 0.196 0.000 2.642 64 A HA 0.018 4.338 4.320 0.000 0.000 0.228 64 A C -0.255 177.497 177.584 0.280 0.000 1.045 64 A CA 0.900 53.022 52.037 0.142 0.000 0.760 64 A CB -0.442 18.555 19.000 -0.005 0.000 0.958 64 A HN 0.514 nan 8.150 nan 0.000 0.505 65 W N 1.031 122.319 121.300 -0.019 0.000 3.038 65 W HA 0.549 5.209 4.660 0.000 0.000 0.347 65 W C -0.470 176.033 176.519 -0.026 0.000 1.219 65 W CA -0.749 56.583 57.345 -0.023 0.000 1.142 65 W CB 0.964 30.408 29.460 -0.027 0.000 1.484 65 W HN 0.689 nan 8.180 nan 0.000 0.586 66 N N 1.590 120.385 118.700 0.158 0.000 2.415 66 N HA 0.042 4.782 4.740 0.000 0.000 0.250 66 N C 0.537 176.066 175.510 0.032 0.000 1.127 66 N CA 0.626 53.696 53.050 0.032 0.000 0.945 66 N CB 1.148 39.673 38.487 0.064 0.000 1.196 66 N HN 0.630 nan 8.380 nan 0.000 0.499 67 S N 1.856 117.479 115.700 -0.128 0.000 2.575 67 S HA -0.053 4.417 4.470 0.000 0.000 0.215 67 S C 1.663 176.247 174.600 -0.026 0.000 0.966 67 S CA 0.308 58.459 58.200 -0.081 0.000 0.911 67 S CB -0.101 62.954 63.200 -0.243 0.000 0.780 67 S HN 0.575 nan 8.310 nan 0.000 0.514 68 S N 3.021 118.719 115.700 -0.003 0.000 2.377 68 S HA -0.247 4.223 4.470 0.000 0.000 0.224 68 S C 1.391 176.080 174.600 0.149 0.000 1.042 68 S CA 1.510 59.765 58.200 0.092 0.000 1.086 68 S CB -1.222 62.091 63.200 0.189 0.000 0.995 68 S HN 0.953 nan 8.310 nan 0.000 0.428 69 H N -0.186 118.909 119.070 0.043 0.000 2.507 69 H HA 0.789 5.345 4.556 0.000 0.000 0.271 69 H C -0.426 174.940 175.328 0.064 0.000 1.224 69 H CA -0.473 55.601 56.048 0.043 0.000 1.000 69 H CB -0.385 29.398 29.762 0.034 0.000 1.663 69 H HN 0.221 nan 8.280 nan 0.000 0.548 70 S N 0.944 116.640 115.700 -0.008 0.000 2.625 70 S HA 0.439 4.909 4.470 0.000 0.000 0.271 70 S C -2.863 171.803 174.600 0.111 0.000 1.161 70 S CA -1.167 57.051 58.200 0.029 0.000 0.820 70 S CB 1.825 65.037 63.200 0.021 0.000 1.137 70 S HN 0.164 nan 8.310 nan 0.000 0.470 71 P HA 0.247 nan 4.420 nan 0.000 0.271 71 P C -0.322 177.133 177.300 0.259 0.000 1.226 71 P CA -0.010 63.187 63.100 0.162 0.000 0.765 71 P CB 0.348 32.123 31.700 0.124 0.000 0.835 72 D N 1.501 121.985 120.400 0.140 0.000 2.183 72 D HA -0.070 4.570 4.640 0.000 0.000 0.203 72 D C 0.441 176.816 176.300 0.125 0.000 0.969 72 D CA 1.420 55.459 54.000 0.064 0.000 0.842 72 D CB 0.272 41.071 40.800 -0.002 0.000 0.957 72 D HN 0.500 nan 8.370 nan 0.000 0.484 73 Q N -0.045 119.858 119.800 0.171 0.000 2.347 73 Q HA 0.509 4.849 4.340 0.000 0.000 0.271 73 Q C -1.080 175.025 176.000 0.176 0.000 1.064 73 Q CA -0.682 55.227 55.803 0.177 0.000 0.800 73 Q CB 3.390 32.171 28.738 0.073 0.000 1.304 73 Q HN -0.100 nan 8.270 nan 0.000 0.438 74 V N -1.229 118.790 119.914 0.175 0.000 3.102 74 V HA 0.742 4.862 4.120 0.000 0.000 0.312 74 V C -0.674 175.433 176.094 0.022 0.000 1.135 74 V CA -0.994 61.338 62.300 0.054 0.000 1.022 74 V CB 2.163 33.961 31.823 -0.041 0.000 1.056 74 V HN 0.714 nan 8.190 nan 0.000 0.436 75 S N 1.018 116.709 115.700 -0.015 0.000 2.474 75 S HA 0.758 5.228 4.470 0.000 0.000 0.321 75 S C -0.316 174.256 174.600 -0.047 0.000 1.080 75 S CA -0.581 57.600 58.200 -0.031 0.000 1.106 75 S CB 1.217 64.396 63.200 -0.035 0.000 0.984 75 S HN 0.724 nan 8.310 nan 0.000 0.464 76 V N 3.804 123.686 119.914 -0.054 0.000 2.834 76 V HA 0.557 4.677 4.120 0.000 0.000 0.313 76 V C -2.402 173.644 176.094 -0.080 0.000 1.060 76 V CA -2.458 59.806 62.300 -0.059 0.000 0.989 76 V CB 1.271 33.069 31.823 -0.042 0.000 1.041 76 V HN 0.563 nan 8.190 nan 0.000 0.459 77 P HA 0.365 nan 4.420 nan 0.000 0.279 77 P C 0.644 177.870 177.300 -0.123 0.000 1.252 77 P CA -0.445 62.596 63.100 -0.098 0.000 0.811 77 P CB 0.733 32.393 31.700 -0.068 0.000 1.035 78 I N 0.305 120.761 120.570 -0.190 0.000 2.315 78 I HA -0.167 4.003 4.170 0.000 0.000 0.248 78 I C 1.825 177.881 176.117 -0.101 0.000 1.117 78 I CA 1.655 62.820 61.300 -0.225 0.000 1.404 78 I CB -1.979 35.822 38.000 -0.333 0.000 1.071 78 I HN 0.276 nan 8.210 nan 0.000 0.419 79 S N 0.404 116.059 115.700 -0.074 0.000 2.442 79 S HA -0.088 4.382 4.470 0.000 0.000 0.236 79 S C 1.824 176.413 174.600 -0.018 0.000 1.007 79 S CA 1.168 59.343 58.200 -0.041 0.000 0.965 79 S CB -0.313 62.867 63.200 -0.035 0.000 0.773 79 S HN 0.429 nan 8.310 nan 0.000 0.504 80 S N 0.579 116.271 115.700 -0.013 0.000 2.540 80 S HA 0.409 4.879 4.470 0.000 0.000 0.218 80 S C 0.306 174.933 174.600 0.044 0.000 0.977 80 S CA -0.173 58.032 58.200 0.009 0.000 0.918 80 S CB 0.062 63.260 63.200 -0.004 0.000 0.806 80 S HN 0.302 nan 8.310 nan 0.000 0.496 81 L N -0.284 120.978 121.223 0.064 0.000 2.286 81 L HA 0.583 4.923 4.340 0.000 0.000 0.265 81 L C -0.607 176.386 176.870 0.204 0.000 1.012 81 L CA -1.094 53.841 54.840 0.159 0.000 0.818 81 L CB 1.090 43.265 42.059 0.194 0.000 1.337 81 L HN 0.310 nan 8.230 nan 0.000 0.438 82 W N 1.464 122.831 121.300 0.113 0.000 2.218 82 W HA 0.553 5.213 4.660 -0.000 0.000 0.326 82 W C -1.065 175.476 176.519 0.037 0.000 1.276 82 W CA -0.095 57.283 57.345 0.054 0.000 1.210 82 W CB 0.906 30.378 29.460 0.019 0.000 1.143 82 W HN 0.074 nan 8.180 nan 0.000 0.563 83 V N 6.279 125.583 119.914 -1.017 0.000 2.876 83 V HA 0.411 4.531 4.120 0.000 0.000 0.312 83 V C -2.185 172.847 176.094 -1.769 0.000 1.085 83 V CA -2.483 59.202 62.300 -1.026 0.000 0.945 83 V CB 1.731 33.308 31.823 -0.410 0.000 1.017 83 V HN 0.464 nan 8.190 nan 0.000 0.428 84 P HA 0.135 nan 4.420 nan 0.000 0.268 84 P C -0.351 176.710 177.300 -0.398 0.000 1.204 84 P CA -0.016 62.634 63.100 -0.749 0.000 0.768 84 P CB 0.350 31.824 31.700 -0.377 0.000 0.842 85 D N 4.157 124.460 120.400 -0.162 0.000 3.008 85 D HA 0.019 4.659 4.640 0.000 0.000 0.242 85 D C -0.151 176.165 176.300 0.027 0.000 1.222 85 D CA -0.012 53.959 54.000 -0.049 0.000 0.883 85 D CB -0.654 40.166 40.800 0.035 0.000 1.110 85 D HN 0.228 nan 8.370 nan 0.000 0.455 86 L N 0.454 121.685 121.223 0.013 0.000 2.464 86 L HA 0.465 4.805 4.340 0.000 0.000 0.264 86 L C 0.560 177.478 176.870 0.079 0.000 1.199 86 L CA -0.162 54.730 54.840 0.086 0.000 0.818 86 L CB 0.878 42.987 42.059 0.083 0.000 1.102 86 L HN 0.317 nan 8.230 nan 0.000 0.473 87 A N 1.734 124.640 122.820 0.143 0.000 2.513 87 A HA 0.689 5.009 4.320 0.000 0.000 0.296 87 A C -0.787 176.920 177.584 0.206 0.000 1.052 87 A CA -0.436 51.658 52.037 0.096 0.000 0.714 87 A CB 1.180 20.178 19.000 -0.003 0.000 1.279 87 A HN 0.715 nan 8.150 nan 0.000 0.397 88 A N 1.816 124.763 122.820 0.211 0.000 2.410 88 A HA 0.507 4.827 4.320 0.000 0.000 0.292 88 A C 0.418 178.189 177.584 0.312 0.000 1.232 88 A CA -0.111 52.126 52.037 0.334 0.000 0.893 88 A CB -0.584 18.696 19.000 0.466 0.000 1.131 88 A HN 0.884 nan 8.150 nan 0.000 0.530 89 Y N 2.373 122.806 120.300 0.221 0.000 2.128 89 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 89 Y C 2.076 178.088 175.900 0.186 0.000 1.154 89 Y CA 2.273 60.517 58.100 0.239 0.000 1.149 89 Y CB -0.109 38.471 38.460 0.199 0.000 0.976 89 Y HN 0.823 nan 8.280 nan 0.000 0.505 90 N N 0.550 119.462 118.700 0.353 0.000 2.597 90 N HA 0.252 4.992 4.740 0.000 0.000 0.269 90 N C -0.481 175.193 175.510 0.272 0.000 1.204 90 N CA 0.310 53.519 53.050 0.265 0.000 0.947 90 N CB -0.207 38.416 38.487 0.226 0.000 1.258 90 N HN 0.103 nan 8.380 nan 0.000 0.508 91 A N 0.302 123.224 122.820 0.171 0.000 2.327 91 A HA 0.523 4.843 4.320 0.000 0.000 0.283 91 A C 1.002 178.525 177.584 -0.102 0.000 1.127 91 A CA -0.701 51.316 52.037 -0.033 0.000 0.810 91 A CB 0.564 19.524 19.000 -0.066 0.000 1.066 91 A HN 0.337 nan 8.150 nan 0.000 0.492 92 I N 0.883 121.323 120.570 -0.216 0.000 2.685 92 I HA 0.024 4.194 4.170 0.000 0.000 0.251 92 I C 1.421 177.442 176.117 -0.160 0.000 1.102 92 I CA 1.128 62.341 61.300 -0.144 0.000 1.442 92 I CB 0.148 38.072 38.000 -0.126 0.000 1.194 92 I HN 0.716 nan 8.210 nan 0.000 0.448 93 S N 1.199 116.764 115.700 -0.224 0.000 2.704 93 S HA 0.398 4.868 4.470 0.000 0.000 0.305 93 S C -0.253 174.244 174.600 -0.172 0.000 1.107 93 S CA -0.898 57.200 58.200 -0.169 0.000 0.993 93 S CB 1.488 64.599 63.200 -0.149 0.000 1.110 93 S HN 0.201 nan 8.310 nan 0.000 0.534 94 K N 0.058 120.384 120.400 -0.124 0.000 2.149 94 K HA 0.387 4.707 4.320 0.000 0.000 0.245 94 K C -2.769 173.776 176.600 -0.091 0.000 1.024 94 K CA -1.416 54.806 56.287 -0.107 0.000 0.899 94 K CB -0.858 31.589 32.500 -0.088 0.000 1.038 94 K HN 0.316 nan 8.250 nan 0.000 0.496 95 P HA 0.083 nan 4.420 nan 0.000 0.276 95 P C -1.291 175.978 177.300 -0.050 0.000 1.264 95 P CA 0.020 63.088 63.100 -0.052 0.000 0.769 95 P CB 0.622 32.293 31.700 -0.048 0.000 0.840 96 E N 3.232 123.405 120.200 -0.045 0.000 2.001 96 E HA 0.219 4.569 4.350 0.000 0.000 0.279 96 E C -0.703 175.871 176.600 -0.044 0.000 1.045 96 E CA -0.628 55.751 56.400 -0.036 0.000 0.833 96 E CB 0.323 30.010 29.700 -0.022 0.000 1.077 96 E HN 0.142 nan 8.360 nan 0.000 0.397 97 V N 6.806 126.696 119.914 -0.040 0.000 2.455 97 V HA 0.020 4.140 4.120 0.000 0.000 0.273 97 V C 1.259 177.334 176.094 -0.032 0.000 1.045 97 V CA 0.047 62.322 62.300 -0.042 0.000 0.976 97 V CB 0.873 32.686 31.823 -0.018 0.000 0.993 97 V HN 0.799 nan 8.190 nan 0.000 0.475 98 L N 3.309 124.507 121.223 -0.041 0.000 2.262 98 L HA 0.109 4.449 4.340 0.000 0.000 0.197 98 L C 1.608 178.455 176.870 -0.039 0.000 1.073 98 L CA 0.717 55.540 54.840 -0.028 0.000 0.800 98 L CB -0.452 41.599 42.059 -0.013 0.000 0.987 98 L HN 0.809 nan 8.230 nan 0.000 0.470 99 T N -1.349 113.165 114.554 -0.067 0.000 2.788 99 T HA 0.342 4.692 4.350 0.000 0.000 0.280 99 T C -2.397 172.276 174.700 -0.045 0.000 0.984 99 T CA -1.424 60.629 62.100 -0.078 0.000 0.972 99 T CB 0.187 68.968 68.868 -0.144 0.000 1.039 99 T HN -0.107 nan 8.240 nan 0.000 0.530 100 P HA 0.229 nan 4.420 nan 0.000 0.271 100 P C -0.579 176.710 177.300 -0.017 0.000 1.216 100 P CA -0.391 62.689 63.100 -0.033 0.000 0.776 100 P CB 0.189 31.863 31.700 -0.042 0.000 0.881 101 Q N 1.978 121.768 119.800 -0.017 0.000 2.613 101 Q HA 0.239 4.579 4.340 0.000 0.000 0.228 101 Q C -0.592 175.337 176.000 -0.118 0.000 1.318 101 Q CA 0.242 56.026 55.803 -0.031 0.000 0.907 101 Q CB -0.434 28.283 28.738 -0.035 0.000 1.593 101 Q HN 0.400 nan 8.270 nan 0.000 0.559 102 L N 0.768 121.915 121.223 -0.128 0.000 2.409 102 L HA 0.821 5.161 4.340 0.000 0.000 0.262 102 L C -0.831 175.929 176.870 -0.185 0.000 0.992 102 L CA -1.000 53.746 54.840 -0.157 0.000 0.817 102 L CB 2.037 44.042 42.059 -0.090 0.000 1.350 102 L HN 0.348 nan 8.230 nan 0.000 0.411 103 A N 1.867 124.566 122.820 -0.202 0.000 2.374 103 A HA 0.819 5.139 4.320 0.000 0.000 0.317 103 A C -0.892 176.635 177.584 -0.095 0.000 1.094 103 A CA -0.630 51.322 52.037 -0.141 0.000 0.765 103 A CB 1.791 20.673 19.000 -0.197 0.000 1.268 103 A HN 0.705 nan 8.150 nan 0.000 0.438 104 R N 0.489 120.942 120.500 -0.079 0.000 2.390 104 R HA 0.560 4.900 4.340 0.000 0.000 0.291 104 R C -1.317 174.946 176.300 -0.062 0.000 1.070 104 R CA 0.174 56.242 56.100 -0.054 0.000 1.014 104 R CB 0.849 31.121 30.300 -0.046 0.000 1.007 104 R HN 0.446 nan 8.270 nan 0.000 0.466 105 V N 5.676 125.597 119.914 0.012 0.000 2.482 105 V HA 0.323 4.443 4.120 0.000 0.000 0.295 105 V C -0.411 175.790 176.094 0.178 0.000 1.026 105 V CA -0.887 61.452 62.300 0.065 0.000 0.856 105 V CB 1.749 33.646 31.823 0.122 0.000 1.001 105 V HN 0.574 nan 8.190 nan 0.000 0.424 106 V N 3.466 123.403 119.914 0.038 0.000 3.083 106 V HA 0.237 4.357 4.120 0.000 0.000 0.306 106 V C 1.758 177.612 176.094 -0.399 0.000 1.077 106 V CA 0.520 62.772 62.300 -0.080 0.000 1.073 106 V CB 1.604 33.350 31.823 -0.128 0.000 1.081 106 V HN 1.032 nan 8.190 nan 0.000 0.474 107 S N 1.269 116.423 115.700 -0.909 0.000 2.399 107 S HA -0.200 4.270 4.470 0.000 0.000 0.231 107 S C 1.316 175.442 174.600 -0.789 0.000 1.022 107 S CA 1.405 58.576 58.200 -1.715 0.000 0.983 107 S CB -0.506 61.805 63.200 -1.482 0.000 0.803 107 S HN 0.978 nan 8.310 nan 0.000 0.480 108 D N 0.760 120.899 120.400 -0.434 0.000 2.336 108 D HA 0.178 4.818 4.640 0.000 0.000 0.229 108 D C 1.313 177.526 176.300 -0.146 0.000 1.061 108 D CA 0.711 54.565 54.000 -0.243 0.000 0.875 108 D CB -0.628 40.068 40.800 -0.173 0.000 0.904 108 D HN 0.709 nan 8.370 nan 0.000 0.525 109 G N 0.281 109.002 108.800 -0.132 0.000 2.131 109 G HA2 -0.269 3.691 3.960 0.000 0.000 0.223 109 G HA3 -0.269 3.691 3.960 0.000 0.000 0.223 109 G C -0.134 174.746 174.900 -0.035 0.000 0.990 109 G CA 0.049 45.130 45.100 -0.032 0.000 0.671 109 G HN 0.508 nan 8.290 nan 0.000 0.521 110 E N -0.240 119.912 120.200 -0.080 0.000 2.266 110 E HA 0.590 4.940 4.350 0.000 0.000 0.277 110 E C -0.284 176.203 176.600 -0.187 0.000 1.018 110 E CA -0.593 55.741 56.400 -0.110 0.000 0.840 110 E CB 1.497 31.142 29.700 -0.092 0.000 1.082 110 E HN 0.165 nan 8.360 nan 0.000 0.395 111 V N 5.451 125.141 119.914 -0.373 0.000 2.577 111 V HA 0.308 4.428 4.120 0.000 0.000 0.303 111 V C -0.690 174.981 176.094 -0.705 0.000 1.042 111 V CA -0.748 61.178 62.300 -0.622 0.000 0.872 111 V CB 1.434 32.600 31.823 -1.096 0.000 0.998 111 V HN 0.560 nan 8.190 nan 0.000 0.423 112 L N 5.298 126.264 121.223 -0.428 0.000 2.366 112 L HA 0.497 4.837 4.340 0.000 0.000 0.266 112 L C -1.250 175.556 176.870 -0.106 0.000 1.010 112 L CA -0.539 54.156 54.840 -0.242 0.000 0.879 112 L CB 0.971 42.956 42.059 -0.122 0.000 1.228 112 L HN 0.556 nan 8.230 nan 0.000 0.439 113 Y N 5.348 125.507 120.300 -0.236 0.000 2.369 113 Y HA 0.553 5.103 4.550 0.000 0.000 0.337 113 Y C -0.506 175.411 175.900 0.028 0.000 0.961 113 Y CA -1.654 56.430 58.100 -0.026 0.000 1.186 113 Y CB 1.642 40.225 38.460 0.205 0.000 1.139 113 Y HN 0.552 nan 8.280 nan 0.000 0.494 114 M N 10.975 130.653 119.600 0.130 0.000 2.007 114 M HA 0.415 4.895 4.480 0.000 0.000 0.285 114 M C -3.180 173.029 176.300 -0.152 0.000 0.893 114 M CA -1.601 53.656 55.300 -0.072 0.000 0.925 114 M CB 1.451 34.029 32.600 -0.036 0.000 1.568 114 M HN 0.341 nan 8.290 nan 0.000 0.414 115 P HA 0.361 nan 4.420 nan 0.000 0.282 115 P C -0.916 176.216 177.300 -0.281 0.000 1.259 115 P CA -0.342 62.615 63.100 -0.239 0.000 0.826 115 P CB 1.384 32.910 31.700 -0.290 0.000 1.064 116 S N 0.882 116.421 115.700 -0.268 0.000 2.525 116 S HA 0.559 5.029 4.470 0.000 0.000 0.278 116 S C 0.122 174.619 174.600 -0.171 0.000 1.234 116 S CA -0.373 57.729 58.200 -0.164 0.000 1.058 116 S CB -0.211 62.906 63.200 -0.139 0.000 0.983 116 S HN 0.291 nan 8.310 nan 0.000 0.495 117 I N 2.426 122.844 120.570 -0.254 0.000 2.619 117 I HA 0.438 4.608 4.170 0.000 0.000 0.292 117 I C -0.281 175.732 176.117 -0.173 0.000 1.100 117 I CA -0.575 60.526 61.300 -0.331 0.000 1.043 117 I CB 2.161 39.754 38.000 -0.679 0.000 1.239 117 I HN 0.394 nan 8.210 nan 0.000 0.420 118 R N 5.212 125.688 120.500 -0.039 0.000 2.387 118 R HA 0.612 4.952 4.340 0.000 0.000 0.314 118 R C -1.215 175.132 176.300 0.079 0.000 0.958 118 R CA -0.362 55.779 56.100 0.068 0.000 0.846 118 R CB 1.498 31.828 30.300 0.050 0.000 1.147 118 R HN 0.661 nan 8.270 nan 0.000 0.447 119 Q N 2.891 122.796 119.800 0.174 0.000 2.353 119 Q HA 0.327 4.667 4.340 0.000 0.000 0.275 119 Q C -1.191 174.704 176.000 -0.175 0.000 1.029 119 Q CA -0.851 54.931 55.803 -0.034 0.000 0.848 119 Q CB 2.050 30.778 28.738 -0.017 0.000 1.390 119 Q HN 0.542 nan 8.270 nan 0.000 0.401 120 R N 1.379 121.655 120.500 -0.373 0.000 2.543 120 R HA 0.620 4.960 4.340 0.000 0.000 0.268 120 R C -0.930 174.969 176.300 -0.667 0.000 1.067 120 R CA -0.122 55.814 56.100 -0.273 0.000 1.142 120 R CB 0.834 31.053 30.300 -0.135 0.000 1.110 120 R HN 0.419 nan 8.270 nan 0.000 0.549 121 F N -0.993 118.972 119.950 0.025 0.000 2.604 121 F HA 0.140 4.667 4.527 0.000 0.000 0.316 121 F C 0.014 175.827 175.800 0.022 0.000 1.136 121 F CA -0.651 57.363 58.000 0.023 0.000 0.989 121 F CB 2.205 41.211 39.000 0.011 0.000 1.258 121 F HN 0.295 nan 8.300 nan 0.000 0.451 122 S N 2.822 118.641 115.700 0.199 0.000 2.465 122 S HA 0.686 5.156 4.470 0.000 0.000 0.279 122 S C -0.542 174.143 174.600 0.142 0.000 1.201 122 S CA -0.272 58.008 58.200 0.134 0.000 1.053 122 S CB -0.138 63.118 63.200 0.094 0.000 0.953 122 S HN 0.837 nan 8.310 nan 0.000 0.488 123 c N 2.973 121.638 118.600 0.110 0.000 3.320 123 c HA 0.566 5.136 4.570 0.000 0.000 0.335 123 c C -0.724 173.406 174.090 0.067 0.000 1.430 123 c CA -1.048 55.330 56.329 0.081 0.000 1.271 123 c CB 0.502 43.052 42.510 0.066 0.000 1.609 123 c HN 0.644 nan 8.230 nan 0.000 0.457 124 D N 0.948 121.376 120.400 0.047 0.000 2.385 124 D HA 0.303 4.943 4.640 0.000 0.000 0.260 124 D C 1.054 177.384 176.300 0.051 0.000 1.326 124 D CA 0.301 54.321 54.000 0.033 0.000 1.023 124 D CB 0.582 41.386 40.800 0.006 0.000 1.083 124 D HN 0.464 nan 8.370 nan 0.000 0.517 125 V N 2.267 122.218 119.914 0.063 0.000 3.506 125 V HA -0.047 4.073 4.120 0.000 0.000 0.263 125 V C 1.129 177.225 176.094 0.004 0.000 1.203 125 V CA 0.483 62.835 62.300 0.086 0.000 1.133 125 V CB -0.690 31.201 31.823 0.114 0.000 0.802 125 V HN 0.664 nan 8.190 nan 0.000 0.459 126 S N 2.257 117.953 115.700 -0.007 0.000 2.887 126 S HA 0.318 4.788 4.470 0.000 0.000 0.337 126 S C 0.911 175.468 174.600 -0.072 0.000 1.209 126 S CA 0.651 58.834 58.200 -0.027 0.000 1.186 126 S CB -0.459 62.729 63.200 -0.020 0.000 0.925 126 S HN 1.481 nan 8.310 nan 0.000 0.522 127 G N 2.352 111.105 108.800 -0.078 0.000 2.468 127 G HA2 -0.135 3.825 3.960 0.000 0.000 0.143 127 G HA3 -0.135 3.825 3.960 0.000 0.000 0.143 127 G C 0.140 174.936 174.900 -0.173 0.000 1.065 127 G CA -0.259 44.777 45.100 -0.107 0.000 0.776 127 G HN 0.922 nan 8.290 nan 0.000 0.486 128 V N -0.362 119.474 119.914 -0.131 0.000 2.379 128 V HA 0.072 4.192 4.120 0.000 0.000 0.243 128 V C 1.618 177.687 176.094 -0.041 0.000 1.035 128 V CA 1.745 63.957 62.300 -0.147 0.000 1.035 128 V CB -0.046 31.797 31.823 0.033 0.000 0.673 128 V HN 0.466 nan 8.190 nan 0.000 0.457 129 D N 1.616 122.022 120.400 0.010 0.000 2.845 129 D HA 0.171 4.811 4.640 0.000 0.000 0.235 129 D C -0.096 176.199 176.300 -0.008 0.000 1.158 129 D CA 0.293 54.308 54.000 0.025 0.000 0.990 129 D CB -0.134 40.690 40.800 0.041 0.000 1.094 129 D HN 0.505 nan 8.370 nan 0.000 0.486 130 T N -1.223 113.310 114.554 -0.034 0.000 2.838 130 T HA 0.262 4.612 4.350 0.000 0.000 0.292 130 T C 1.195 175.870 174.700 -0.041 0.000 1.113 130 T CA -0.762 61.313 62.100 -0.041 0.000 1.008 130 T CB 2.018 70.848 68.868 -0.063 0.000 1.259 130 T HN -0.107 nan 8.240 nan 0.000 0.520 131 E N 1.035 121.213 120.200 -0.037 0.000 2.112 131 E HA -0.075 4.275 4.350 0.000 0.000 0.190 131 E C 2.401 178.970 176.600 -0.052 0.000 0.979 131 E CA 1.386 57.765 56.400 -0.034 0.000 0.814 131 E CB -0.270 29.415 29.700 -0.025 0.000 0.762 131 E HN 0.715 nan 8.360 nan 0.000 0.460 132 S N 0.095 115.756 115.700 -0.064 0.000 2.383 132 S HA 0.060 4.530 4.470 0.000 0.000 0.227 132 S C 1.295 175.822 174.600 -0.122 0.000 1.026 132 S CA 0.657 58.808 58.200 -0.081 0.000 0.981 132 S CB -0.441 62.714 63.200 -0.075 0.000 0.818 132 S HN 0.369 nan 8.310 nan 0.000 0.472 133 G N 0.932 109.640 108.800 -0.153 0.000 2.787 133 G HA2 0.282 4.242 3.960 0.000 0.000 0.685 133 G HA3 0.282 4.242 3.960 0.000 0.000 0.685 133 G C -0.181 174.514 174.900 -0.342 0.000 1.437 133 G CA -0.612 44.328 45.100 -0.267 0.000 0.872 133 G HN 1.331 nan 8.290 nan 0.000 0.566 134 A N 0.483 122.946 122.820 -0.595 0.000 2.388 134 A HA 0.760 5.080 4.320 0.000 0.000 0.257 134 A C 0.775 178.107 177.584 -0.419 0.000 1.095 134 A CA 0.959 52.683 52.037 -0.522 0.000 0.791 134 A CB 0.513 19.133 19.000 -0.633 0.000 1.029 134 A HN 1.621 nan 8.150 nan 0.000 0.489 135 T N 1.668 116.110 114.554 -0.186 0.000 2.770 135 T HA 0.394 4.744 4.350 0.000 0.000 0.283 135 T C -0.624 174.061 174.700 -0.025 0.000 0.988 135 T CA -0.230 61.812 62.100 -0.096 0.000 0.957 135 T CB 0.686 69.498 68.868 -0.093 0.000 0.930 135 T HN 0.780 nan 8.240 nan 0.000 0.443 136 c N 6.065 124.675 118.600 0.017 0.000 2.271 136 c HA 0.517 5.087 4.570 0.000 0.000 0.323 136 c C 0.233 174.285 174.090 -0.063 0.000 1.245 136 c CA -0.922 55.423 56.329 0.026 0.000 1.548 136 c CB -0.612 41.947 42.510 0.082 0.000 2.214 136 c HN 0.843 nan 8.230 nan 0.000 0.477 137 R N 5.393 125.867 120.500 -0.043 0.000 2.308 137 R HA 0.555 4.895 4.340 0.000 0.000 0.305 137 R C -0.750 175.510 176.300 -0.068 0.000 1.053 137 R CA -0.080 55.985 56.100 -0.058 0.000 0.957 137 R CB 0.963 31.245 30.300 -0.029 0.000 1.022 137 R HN 0.717 nan 8.270 nan 0.000 0.461 138 I N 3.332 123.838 120.570 -0.107 0.000 2.448 138 I HA 0.233 4.403 4.170 0.000 0.000 0.281 138 I C -0.122 175.968 176.117 -0.046 0.000 1.027 138 I CA -0.571 60.653 61.300 -0.128 0.000 1.111 138 I CB 1.803 39.590 38.000 -0.356 0.000 1.236 138 I HN 0.314 nan 8.210 nan 0.000 0.452 139 K N 6.837 127.255 120.400 0.030 0.000 2.205 139 K HA 0.668 4.988 4.320 0.000 0.000 0.279 139 K C -0.816 175.885 176.600 0.168 0.000 1.027 139 K CA -0.390 55.916 56.287 0.031 0.000 0.932 139 K CB 1.903 34.381 32.500 -0.037 0.000 1.032 139 K HN 0.589 nan 8.250 nan 0.000 0.466 140 I N -0.316 120.350 120.570 0.161 0.000 2.752 140 I HA 0.732 4.902 4.170 0.000 0.000 0.295 140 I C -0.993 175.309 176.117 0.308 0.000 1.219 140 I CA -0.283 61.214 61.300 0.328 0.000 1.030 140 I CB 2.332 40.471 38.000 0.231 0.000 1.259 140 I HN 0.674 nan 8.210 nan 0.000 0.423 141 G N 2.856 111.961 108.800 0.509 0.000 2.466 141 G HA2 0.399 4.359 3.960 0.000 0.000 0.291 141 G HA3 0.399 4.359 3.960 0.000 0.000 0.291 141 G C -1.410 173.739 174.900 0.415 0.000 1.460 141 G CA -0.275 45.079 45.100 0.423 0.000 0.791 141 G HN 0.916 nan 8.290 nan 0.000 0.505 142 S N -0.402 115.477 115.700 0.299 0.000 2.558 142 S HA 0.051 4.521 4.470 0.000 0.000 0.288 142 S C 1.016 175.730 174.600 0.190 0.000 1.318 142 S CA 0.330 58.673 58.200 0.239 0.000 1.056 142 S CB 0.306 63.661 63.200 0.258 0.000 0.853 142 S HN 0.647 nan 8.310 nan 0.000 0.505 143 W N 3.295 124.529 121.300 -0.110 0.000 2.481 143 W HA -0.070 4.590 4.660 0.000 0.000 0.293 143 W C 1.913 178.272 176.519 -0.266 0.000 1.201 143 W CA 1.499 58.701 57.345 -0.238 0.000 1.328 143 W CB -0.524 28.784 29.460 -0.254 0.000 1.112 143 W HN 0.958 nan 8.180 nan 0.000 0.546 144 T N -2.815 111.628 114.554 -0.184 0.000 3.038 144 T HA 0.093 4.443 4.350 0.000 0.000 0.244 144 T C 0.553 175.150 174.700 -0.172 0.000 1.016 144 T CA 0.194 62.113 62.100 -0.303 0.000 1.098 144 T CB -0.441 68.219 68.868 -0.346 0.000 0.954 144 T HN -0.149 nan 8.240 nan 0.000 0.469 145 H N 2.993 122.201 119.070 0.230 0.000 2.582 145 H HA 0.404 4.960 4.556 0.000 0.000 0.345 145 H C 0.538 176.128 175.328 0.437 0.000 1.104 145 H CA -0.416 55.823 56.048 0.319 0.000 1.390 145 H CB 0.618 30.537 29.762 0.261 0.000 1.461 145 H HN 0.579 nan 8.280 nan 0.000 0.551 146 H N 0.170 119.468 119.070 0.381 0.000 2.760 146 H HA 0.147 4.703 4.556 0.000 0.000 0.301 146 H C 0.997 176.393 175.328 0.113 0.000 1.498 146 H CA -0.060 56.104 56.048 0.194 0.000 1.525 146 H CB 0.329 29.915 29.762 -0.294 0.000 1.771 146 H HN 0.517 nan 8.280 nan 0.000 0.827 147 S N 0.530 115.870 115.700 -0.601 0.000 2.359 147 S HA -0.256 4.214 4.470 0.000 0.000 0.222 147 S C 2.006 176.247 174.600 -0.598 0.000 1.038 147 S CA 1.531 59.448 58.200 -0.471 0.000 1.051 147 S CB -0.573 62.485 63.200 -0.237 0.000 0.944 147 S HN 0.698 nan 8.310 nan 0.000 0.433 148 R N 1.322 121.252 120.500 -0.950 0.000 2.339 148 R HA 0.174 4.514 4.340 0.000 0.000 0.199 148 R C 1.978 178.189 176.300 -0.148 0.000 1.018 148 R CA 0.755 56.670 56.100 -0.307 0.000 1.036 148 R CB -0.030 30.297 30.300 0.043 0.000 0.899 148 R HN 0.675 nan 8.270 nan 0.000 0.473 149 E N -0.986 119.073 120.200 -0.235 0.000 2.175 149 E HA 0.163 4.513 4.350 0.000 0.000 0.195 149 E C -0.236 176.329 176.600 -0.059 0.000 0.934 149 E CA 0.479 56.865 56.400 -0.023 0.000 0.870 149 E CB 0.645 30.445 29.700 0.167 0.000 0.838 149 E HN 0.109 nan 8.360 nan 0.000 0.474 150 I N 0.941 121.490 120.570 -0.035 0.000 2.534 150 I HA 0.118 4.288 4.170 0.000 0.000 0.288 150 I C -0.985 175.140 176.117 0.014 0.000 1.077 150 I CA -0.629 60.692 61.300 0.034 0.000 1.051 150 I CB 2.241 40.341 38.000 0.167 0.000 1.234 150 I HN -0.069 nan 8.210 nan 0.000 0.425 151 S N 6.209 121.924 115.700 0.025 0.000 2.454 151 S HA 0.780 5.250 4.470 0.000 0.000 0.306 151 S C -0.555 174.088 174.600 0.073 0.000 1.100 151 S CA -0.674 57.543 58.200 0.029 0.000 1.087 151 S CB 1.651 64.856 63.200 0.009 0.000 1.019 151 S HN 0.482 nan 8.310 nan 0.000 0.480 152 V N 0.412 120.373 119.914 0.080 0.000 2.459 152 V HA 0.828 4.948 4.120 0.000 0.000 0.295 152 V C -1.162 174.978 176.094 0.077 0.000 1.029 152 V CA -0.719 61.640 62.300 0.098 0.000 0.874 152 V CB 1.350 33.242 31.823 0.116 0.000 0.985 152 V HN 1.002 nan 8.190 nan 0.000 0.438 153 D N 4.203 124.653 120.400 0.082 0.000 2.757 153 D HA 0.515 5.155 4.640 0.000 0.000 0.249 153 D C -3.183 173.160 176.300 0.072 0.000 1.168 153 D CA -1.777 52.262 54.000 0.065 0.000 0.870 153 D CB 2.447 43.280 40.800 0.055 0.000 1.411 153 D HN 0.442 nan 8.370 nan 0.000 0.525 154 P HA 0.174 nan 4.420 nan 0.000 0.280 154 P C 0.224 177.556 177.300 0.052 0.000 1.244 154 P CA -0.154 62.982 63.100 0.061 0.000 0.784 154 P CB 1.028 32.757 31.700 0.049 0.000 0.913 155 T N -0.695 113.893 114.554 0.058 0.000 2.918 155 T HA 0.635 4.985 4.350 0.000 0.000 0.283 155 T C -0.274 174.452 174.700 0.043 0.000 1.001 155 T CA -0.384 61.745 62.100 0.048 0.000 1.041 155 T CB 0.253 69.152 68.868 0.052 0.000 1.028 155 T HN 0.473 nan 8.240 nan 0.000 0.511 156 T N -0.002 114.572 114.554 0.033 0.000 3.337 156 T HA 0.322 4.672 4.350 0.000 0.000 0.321 156 T C -0.069 174.644 174.700 0.022 0.000 0.852 156 T CA -0.690 61.425 62.100 0.026 0.000 1.242 156 T CB 0.642 69.520 68.868 0.016 0.000 0.979 156 T HN 0.776 nan 8.240 nan 0.000 0.508 157 E N 2.600 122.816 120.200 0.026 0.000 2.365 157 E HA 0.036 4.386 4.350 0.000 0.000 0.188 157 E C 0.652 177.262 176.600 0.018 0.000 1.102 157 E CA 0.103 56.517 56.400 0.022 0.000 0.927 157 E CB -0.320 29.396 29.700 0.027 0.000 1.073 157 E HN 0.915 nan 8.360 nan 0.000 0.467 158 N N 0.036 118.744 118.700 0.013 0.000 2.707 158 N HA -0.242 4.498 4.740 0.000 0.000 0.253 158 N C -0.705 174.813 175.510 0.013 0.000 0.998 158 N CA 0.713 53.768 53.050 0.008 0.000 0.751 158 N CB -1.619 36.870 38.487 0.003 0.000 0.920 158 N HN 0.047 nan 8.380 nan 0.000 0.539 159 S N 0.845 116.557 115.700 0.020 0.000 2.423 159 S HA 0.243 4.713 4.470 0.000 0.000 0.302 159 S C -0.450 174.168 174.600 0.029 0.000 1.143 159 S CA -0.071 58.147 58.200 0.030 0.000 1.080 159 S CB -0.133 63.091 63.200 0.040 0.000 1.081 159 S HN 0.429 nan 8.310 nan 0.000 0.522 160 D N 3.624 124.041 120.400 0.028 0.000 4.755 160 D HA -0.203 4.437 4.640 0.000 0.000 0.197 160 D C 0.519 176.831 176.300 0.020 0.000 1.031 160 D CA 1.273 55.291 54.000 0.029 0.000 1.058 160 D CB -0.922 39.906 40.800 0.046 0.000 0.992 160 D HN 0.747 nan 8.370 nan 0.000 0.549 161 D N 1.281 121.682 120.400 0.002 0.000 2.558 161 D HA -0.314 4.326 4.640 0.000 0.000 0.190 161 D C 0.399 176.688 176.300 -0.020 0.000 1.047 161 D CA 2.230 56.218 54.000 -0.020 0.000 0.880 161 D CB -0.300 40.487 40.800 -0.022 0.000 0.926 161 D HN 0.589 nan 8.370 nan 0.000 0.465 162 S N -1.780 113.932 115.700 0.020 0.000 2.828 162 S HA 0.281 4.751 4.470 0.000 0.000 0.149 162 S C 0.118 174.771 174.600 0.089 0.000 0.924 162 S CA -0.372 57.870 58.200 0.070 0.000 1.044 162 S CB 0.291 63.528 63.200 0.062 0.000 1.595 162 S HN 0.338 nan 8.310 nan 0.000 0.454 163 E N 1.603 121.856 120.200 0.089 0.000 2.190 163 E HA 0.082 4.432 4.350 0.000 0.000 0.191 163 E C 1.061 177.691 176.600 0.050 0.000 0.978 163 E CA 0.416 56.853 56.400 0.062 0.000 0.839 163 E CB -0.187 29.552 29.700 0.065 0.000 0.787 163 E HN 0.671 nan 8.360 nan 0.000 0.473 164 Y N -0.181 120.121 120.300 0.005 0.000 2.301 164 Y HA 0.162 4.712 4.550 0.000 0.000 0.295 164 Y C 0.252 176.126 175.900 -0.044 0.000 1.126 164 Y CA -0.011 58.062 58.100 -0.045 0.000 1.154 164 Y CB 0.056 38.459 38.460 -0.096 0.000 1.075 164 Y HN 0.043 nan 8.280 nan 0.000 0.534 165 F N 2.434 122.419 119.950 0.059 0.000 2.439 165 F HA -0.138 4.389 4.527 0.000 0.000 0.417 165 F C 0.815 176.580 175.800 -0.058 0.000 0.957 165 F CA 0.327 58.336 58.000 0.016 0.000 1.146 165 F CB 0.097 39.113 39.000 0.027 0.000 0.911 165 F HN -0.156 nan 8.300 nan 0.000 0.531 166 S N 5.889 121.171 115.700 -0.698 0.000 2.931 166 S HA -0.161 4.309 4.470 0.000 0.000 0.342 166 S C 1.206 175.513 174.600 -0.489 0.000 1.220 166 S CA 0.172 58.019 58.200 -0.588 0.000 1.045 166 S CB 0.339 63.248 63.200 -0.485 0.000 0.758 166 S HN 0.825 nan 8.310 nan 0.000 0.508 167 Q N 2.119 121.578 119.800 -0.568 0.000 2.439 167 Q HA -0.127 4.213 4.340 0.000 0.000 0.211 167 Q C 0.058 175.983 176.000 -0.124 0.000 0.978 167 Q CA 1.132 56.708 55.803 -0.379 0.000 0.897 167 Q CB 0.003 28.430 28.738 -0.518 0.000 0.956 167 Q HN 0.835 nan 8.270 nan 0.000 0.483 168 Y N -1.260 118.978 120.300 -0.103 0.000 2.636 168 Y HA 0.306 4.856 4.550 0.000 0.000 0.260 168 Y C 0.550 176.408 175.900 -0.071 0.000 1.177 168 Y CA -0.893 57.163 58.100 -0.074 0.000 1.209 168 Y CB 0.260 38.677 38.460 -0.070 0.000 1.166 168 Y HN -0.167 nan 8.280 nan 0.000 0.531 169 S N 0.171 115.890 115.700 0.031 0.000 2.632 169 S HA 0.249 4.719 4.470 0.000 0.000 0.271 169 S C 1.551 176.175 174.600 0.040 0.000 1.260 169 S CA -0.496 57.733 58.200 0.050 0.000 1.010 169 S CB 1.059 64.292 63.200 0.055 0.000 0.965 169 S HN 0.463 nan 8.310 nan 0.000 0.534 170 R N 0.601 121.071 120.500 -0.050 0.000 2.241 170 R HA 0.044 4.384 4.340 0.000 0.000 0.224 170 R C -0.564 175.408 176.300 -0.547 0.000 1.101 170 R CA 1.099 56.979 56.100 -0.367 0.000 0.995 170 R CB -0.004 29.927 30.300 -0.615 0.000 0.870 170 R HN 0.564 nan 8.270 nan 0.000 0.463 171 F N -0.538 119.528 119.950 0.193 0.000 2.611 171 F HA 0.303 4.830 4.527 0.000 0.000 0.324 171 F C -0.399 175.599 175.800 0.330 0.000 1.061 171 F CA -1.203 56.949 58.000 0.255 0.000 0.954 171 F CB 1.587 40.768 39.000 0.303 0.000 1.301 171 F HN -0.085 nan 8.300 nan 0.000 0.482 172 E N 0.874 121.351 120.200 0.462 0.000 2.266 172 E HA 0.610 4.960 4.350 0.000 0.000 0.268 172 E C -1.453 175.219 176.600 0.119 0.000 0.879 172 E CA -0.774 55.823 56.400 0.329 0.000 0.762 172 E CB 2.649 32.472 29.700 0.205 0.000 1.199 172 E HN 0.500 nan 8.360 nan 0.000 0.422 173 I N 3.221 123.713 120.570 -0.130 0.000 2.472 173 I HA 0.075 4.245 4.170 0.000 0.000 0.290 173 I C 0.706 176.747 176.117 -0.127 0.000 1.016 173 I CA -0.304 60.824 61.300 -0.288 0.000 1.348 173 I CB 1.001 38.615 38.000 -0.643 0.000 1.417 173 I HN 0.638 nan 8.210 nan 0.000 0.521 174 L N 3.481 124.638 121.223 -0.110 0.000 2.356 174 L HA 0.248 4.588 4.340 0.000 0.000 0.193 174 L C -0.095 176.720 176.870 -0.092 0.000 1.087 174 L CA 0.655 55.447 54.840 -0.080 0.000 0.817 174 L CB 0.254 42.270 42.059 -0.073 0.000 1.035 174 L HN 0.585 nan 8.230 nan 0.000 0.482 175 D N -1.243 119.085 120.400 -0.120 0.000 2.878 175 D HA 0.304 4.944 4.640 0.000 0.000 0.211 175 D C -1.499 174.711 176.300 -0.151 0.000 1.271 175 D CA -0.131 53.801 54.000 -0.113 0.000 0.845 175 D CB 2.152 42.901 40.800 -0.085 0.000 1.679 175 D HN -0.291 nan 8.370 nan 0.000 0.536 176 V N 3.077 122.903 119.914 -0.147 0.000 2.417 176 V HA 0.660 4.780 4.120 0.000 0.000 0.291 176 V C -0.145 175.887 176.094 -0.103 0.000 1.024 176 V CA -0.408 61.788 62.300 -0.175 0.000 0.861 176 V CB 1.748 33.446 31.823 -0.208 0.000 0.985 176 V HN 0.754 nan 8.190 nan 0.000 0.436 177 T N 2.441 116.935 114.554 -0.100 0.000 2.833 177 T HA 0.533 4.883 4.350 0.000 0.000 0.297 177 T C -0.653 174.018 174.700 -0.049 0.000 1.015 177 T CA -0.814 61.250 62.100 -0.061 0.000 0.963 177 T CB 1.171 70.005 68.868 -0.056 0.000 0.955 177 T HN 0.591 nan 8.240 nan 0.000 0.449 178 Q N 2.838 122.625 119.800 -0.021 0.000 2.322 178 Q HA 0.406 4.746 4.340 0.000 0.000 0.256 178 Q C -0.601 175.396 176.000 -0.005 0.000 0.960 178 Q CA -0.414 55.387 55.803 -0.004 0.000 0.934 178 Q CB 1.573 30.326 28.738 0.025 0.000 1.200 178 Q HN 0.571 nan 8.270 nan 0.000 0.435 179 K N 2.836 123.230 120.400 -0.011 0.000 2.579 179 K HA 0.178 4.498 4.320 0.000 0.000 0.250 179 K C -0.702 175.893 176.600 -0.009 0.000 0.952 179 K CA -0.709 55.572 56.287 -0.011 0.000 0.857 179 K CB 1.509 33.996 32.500 -0.021 0.000 1.123 179 K HN 0.438 nan 8.250 nan 0.000 0.433 180 K N 1.732 122.132 120.400 0.000 0.000 2.230 180 K HA 0.128 4.448 4.320 0.000 0.000 0.253 180 K C -0.374 176.221 176.600 -0.008 0.000 1.008 180 K CA 0.031 56.320 56.287 0.003 0.000 0.910 180 K CB 0.408 32.916 32.500 0.014 0.000 0.994 180 K HN 0.269 nan 8.250 nan 0.000 0.495 181 N N 0.477 119.170 118.700 -0.010 0.000 2.571 181 N HA 0.168 4.908 4.740 0.000 0.000 0.286 181 N C -2.082 173.420 175.510 -0.012 0.000 1.138 181 N CA -0.263 52.774 53.050 -0.021 0.000 0.859 181 N CB 1.751 40.213 38.487 -0.041 0.000 1.414 181 N HN 0.634 nan 8.380 nan 0.000 0.529 182 S N 2.007 117.702 115.700 -0.009 0.000 2.480 182 S HA 0.747 5.217 4.470 0.000 0.000 0.286 182 S C -0.826 173.767 174.600 -0.010 0.000 1.180 182 S CA -0.310 57.891 58.200 0.001 0.000 1.075 182 S CB 0.393 63.591 63.200 -0.002 0.000 0.996 182 S HN 0.225 nan 8.310 nan 0.000 0.487 183 V N 4.603 124.520 119.914 0.005 0.000 2.668 183 V HA 0.427 4.547 4.120 0.000 0.000 0.304 183 V C -0.197 175.884 176.094 -0.022 0.000 1.071 183 V CA -0.843 61.438 62.300 -0.030 0.000 0.894 183 V CB 2.172 33.971 31.823 -0.040 0.000 1.008 183 V HN 0.883 nan 8.190 nan 0.000 0.425 184 T N 4.143 118.642 114.554 -0.092 0.000 2.875 184 T HA 0.654 5.004 4.350 0.000 0.000 0.284 184 T C -0.904 173.695 174.700 -0.168 0.000 0.995 184 T CA -0.099 61.958 62.100 -0.071 0.000 1.060 184 T CB 0.872 69.705 68.868 -0.058 0.000 0.967 184 T HN 0.468 nan 8.240 nan 0.000 0.476 185 Y N 0.702 121.011 120.300 0.015 0.000 2.549 185 Y HA 0.372 4.922 4.550 0.000 0.000 0.339 185 Y C 1.101 177.007 175.900 0.009 0.000 1.053 185 Y CA -0.929 57.196 58.100 0.042 0.000 1.105 185 Y CB 1.705 40.242 38.460 0.129 0.000 1.258 185 Y HN 0.647 nan 8.280 nan 0.000 0.478 186 S N -0.019 115.827 115.700 0.243 0.000 3.324 186 S HA 0.183 4.653 4.470 0.000 0.000 0.229 186 S C 0.366 175.017 174.600 0.085 0.000 1.417 186 S CA 0.105 58.374 58.200 0.115 0.000 1.211 186 S CB -1.065 62.193 63.200 0.097 0.000 1.157 186 S HN 0.798 nan 8.310 nan 0.000 0.491 187 C N -1.511 117.828 119.300 0.066 0.000 3.673 187 C HA 0.486 4.946 4.460 0.000 0.000 0.493 187 C C 0.546 175.531 174.990 -0.008 0.000 1.181 187 C CA -0.054 58.980 59.018 0.027 0.000 2.391 187 C CB -0.285 27.473 27.740 0.029 0.000 3.147 187 C HN 0.605 nan 8.230 nan 0.000 0.434 188 C N 2.763 122.043 119.300 -0.033 0.000 2.397 188 C HA 0.618 5.078 4.460 0.000 0.000 0.343 188 C C -0.532 174.396 174.990 -0.104 0.000 1.188 188 C CA -0.611 58.346 59.018 -0.100 0.000 1.992 188 C CB 0.957 28.589 27.740 -0.180 0.000 2.358 188 C HN 0.518 nan 8.230 nan 0.000 0.518 189 P HA -0.230 nan 4.420 nan 0.000 0.216 189 P C 0.697 177.988 177.300 -0.016 0.000 1.062 189 P CA 1.926 64.999 63.100 -0.045 0.000 0.995 189 P CB 0.306 31.990 31.700 -0.027 0.000 0.762 190 E N -1.443 118.764 120.200 0.012 0.000 4.168 190 E HA 0.592 4.942 4.350 0.000 0.000 0.270 190 E C -0.198 176.406 176.600 0.007 0.000 0.941 190 E CA -0.249 56.173 56.400 0.037 0.000 1.248 190 E CB 0.233 29.976 29.700 0.071 0.000 2.362 190 E HN 0.098 nan 8.360 nan 0.000 0.486 191 A N 0.569 123.405 122.820 0.025 0.000 2.437 191 A HA 0.503 4.823 4.320 0.000 0.000 0.293 191 A C -1.746 175.846 177.584 0.013 0.000 1.038 191 A CA -0.559 51.476 52.037 -0.002 0.000 0.708 191 A CB 0.237 19.245 19.000 0.013 0.000 1.251 191 A HN 0.422 nan 8.150 nan 0.000 0.409 192 Y N 2.220 122.636 120.300 0.193 0.000 2.683 192 Y HA 0.069 4.619 4.550 0.000 0.000 0.355 192 Y C 1.100 177.065 175.900 0.108 0.000 1.199 192 Y CA 0.666 58.868 58.100 0.170 0.000 1.654 192 Y CB 0.037 38.602 38.460 0.175 0.000 1.361 192 Y HN 0.643 nan 8.280 nan 0.000 0.493 193 E N 3.111 123.424 120.200 0.188 0.000 2.392 193 E HA 0.045 4.395 4.350 0.000 0.000 0.264 193 E C -0.812 175.865 176.600 0.128 0.000 1.024 193 E CA 0.135 56.603 56.400 0.113 0.000 0.903 193 E CB 0.537 30.276 29.700 0.066 0.000 0.963 193 E HN 0.599 nan 8.360 nan 0.000 0.432 194 D N -0.299 120.139 120.400 0.063 0.000 2.937 194 D HA 0.233 4.873 4.640 0.000 0.000 0.215 194 D C -1.173 175.128 176.300 0.001 0.000 1.274 194 D CA -0.689 53.330 54.000 0.031 0.000 0.869 194 D CB 0.771 41.503 40.800 -0.112 0.000 1.675 194 D HN 0.061 nan 8.370 nan 0.000 0.538 195 V N 0.967 120.901 119.914 0.033 0.000 2.546 195 V HA 0.431 4.551 4.120 0.000 0.000 0.284 195 V C 0.280 176.374 176.094 -0.000 0.000 1.050 195 V CA -0.473 61.842 62.300 0.025 0.000 0.981 195 V CB 1.348 33.206 31.823 0.057 0.000 0.990 195 V HN 0.717 nan 8.190 nan 0.000 0.474 196 E N 3.555 123.746 120.200 -0.015 0.000 2.186 196 E HA 0.465 4.815 4.350 0.000 0.000 0.255 196 E C -1.467 175.114 176.600 -0.031 0.000 0.881 196 E CA -0.448 55.933 56.400 -0.032 0.000 0.752 196 E CB 1.785 31.457 29.700 -0.046 0.000 1.176 196 E HN 0.513 nan 8.360 nan 0.000 0.421 197 V N 3.187 123.080 119.914 -0.035 0.000 2.546 197 V HA 0.206 4.326 4.120 0.000 0.000 0.284 197 V C 0.174 176.205 176.094 -0.105 0.000 1.050 197 V CA -0.336 61.935 62.300 -0.049 0.000 0.981 197 V CB 1.591 33.412 31.823 -0.002 0.000 0.990 197 V HN 0.612 nan 8.190 nan 0.000 0.474 198 S N 4.926 120.548 115.700 -0.131 0.000 2.532 198 S HA 0.480 4.950 4.470 0.000 0.000 0.318 198 S C -0.808 173.650 174.600 -0.236 0.000 1.083 198 S CA -0.547 57.562 58.200 -0.151 0.000 1.131 198 S CB 0.364 63.500 63.200 -0.106 0.000 0.973 198 S HN 0.578 nan 8.310 nan 0.000 0.468 199 L N 6.378 127.419 121.223 -0.304 0.000 2.288 199 L HA 0.526 4.866 4.340 0.000 0.000 0.283 199 L C -0.193 176.586 176.870 -0.151 0.000 1.072 199 L CA -0.128 54.463 54.840 -0.416 0.000 0.862 199 L CB 0.374 42.020 42.059 -0.690 0.000 1.245 199 L HN 0.531 nan 8.230 nan 0.000 0.432 200 N N 4.879 123.492 118.700 -0.145 0.000 2.444 200 N HA 0.409 5.149 4.740 0.000 0.000 0.271 200 N C -0.969 174.523 175.510 -0.030 0.000 1.069 200 N CA 0.005 52.999 53.050 -0.093 0.000 0.965 200 N CB 0.575 38.989 38.487 -0.121 0.000 1.092 200 N HN 0.491 nan 8.380 nan 0.000 0.476 201 F N 0.956 120.792 119.950 -0.191 0.000 2.745 201 F HA 0.702 5.229 4.527 0.000 0.000 0.316 201 F C -0.862 174.894 175.800 -0.073 0.000 1.155 201 F CA -1.181 56.721 58.000 -0.164 0.000 0.937 201 F CB 0.973 39.835 39.000 -0.230 0.000 1.361 201 F HN 0.507 nan 8.300 nan 0.000 0.472 202 R N 0.926 121.464 120.500 0.063 0.000 2.762 202 R HA 0.502 4.842 4.340 0.000 0.000 0.271 202 R C -1.838 174.737 176.300 0.458 0.000 1.038 202 R CA -1.324 54.809 56.100 0.054 0.000 0.906 202 R CB 1.461 31.747 30.300 -0.024 0.000 1.259 202 R HN 0.852 nan 8.270 nan 0.000 0.457 203 K N 1.054 121.676 120.400 0.371 0.000 2.107 203 K HA 0.219 4.539 4.320 0.000 0.000 0.251 203 K C -0.686 175.985 176.600 0.118 0.000 1.012 203 K CA -0.546 55.913 56.287 0.287 0.000 0.920 203 K CB 0.944 33.539 32.500 0.157 0.000 1.033 203 K HN 0.450 nan 8.250 nan 0.000 0.478 204 K N 1.737 122.142 120.400 0.007 0.000 2.262 204 K HA 0.203 4.523 4.320 0.000 0.000 0.288 204 K C -0.405 176.197 176.600 0.004 0.000 1.090 204 K CA -0.213 56.083 56.287 0.016 0.000 0.918 204 K CB 0.965 33.459 32.500 -0.010 0.000 1.139 204 K HN 0.776 nan 8.250 nan 0.000 0.462 205 G N 0.000 108.812 108.800 0.020 0.000 5.446 205 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 205 G CA 0.000 45.107 45.100 0.012 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925