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 2vd1_1_C DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE XXXXXXXXXX XXXXXNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.049 177.300 -0.419 0.000 1.155 2 P CA 0.000 62.923 63.100 -0.295 0.000 0.800 2 P CB 0.000 31.437 31.700 -0.438 0.000 0.726 3 N N 1.196 119.702 118.700 -0.323 0.000 2.458 3 N HA 0.284 5.025 4.740 0.003 0.000 0.270 3 N C -1.012 174.325 175.510 -0.287 0.000 1.102 3 N CA 0.137 53.054 53.050 -0.221 0.000 0.967 3 N CB 0.414 38.839 38.487 -0.103 0.000 1.078 3 N HN 0.334 nan 8.380 nan 0.000 0.471 4 Y N 0.741 121.023 120.300 -0.030 0.000 2.377 4 Y HA 0.351 4.902 4.550 0.003 0.000 0.339 4 Y C 0.617 176.544 175.900 0.045 0.000 1.011 4 Y CA -0.618 57.477 58.100 -0.007 0.000 1.093 4 Y CB 1.726 40.092 38.460 -0.158 0.000 1.201 4 Y HN 0.221 nan 8.280 nan 0.000 0.455 5 K N 3.789 124.359 120.400 0.284 0.000 2.545 5 K HA 0.502 4.823 4.320 0.003 0.000 0.252 5 K C -2.100 174.676 176.600 0.293 0.000 0.948 5 K CA -0.833 55.595 56.287 0.236 0.000 0.827 5 K CB 1.170 33.750 32.500 0.134 0.000 1.128 5 K HN 0.628 nan 8.250 nan 0.000 0.429 6 L N 3.458 124.897 121.223 0.359 0.000 2.282 6 L HA 0.472 4.813 4.340 0.003 0.000 0.288 6 L C -1.052 176.006 176.870 0.313 0.000 1.033 6 L CA 0.295 55.340 54.840 0.342 0.000 0.807 6 L CB 1.840 44.150 42.059 0.419 0.000 1.209 6 L HN 0.568 nan 8.230 nan 0.000 0.423 7 T N 5.161 119.872 114.554 0.261 0.000 2.792 7 T HA 0.565 4.917 4.350 0.003 0.000 0.280 7 T C -1.450 173.371 174.700 0.201 0.000 0.990 7 T CA -0.129 62.121 62.100 0.249 0.000 0.960 7 T CB 0.735 69.753 68.868 0.249 0.000 0.939 7 T HN 0.526 nan 8.240 nan 0.000 0.439 8 Y N 1.820 122.076 120.300 -0.074 0.000 2.764 8 Y HA 0.574 5.126 4.550 0.003 0.000 0.331 8 Y C -1.414 174.307 175.900 -0.298 0.000 1.280 8 Y CA -2.042 55.910 58.100 -0.246 0.000 1.065 8 Y CB 0.813 39.228 38.460 -0.075 0.000 1.319 8 Y HN 0.543 nan 8.280 nan 0.000 0.453 9 F N 1.222 120.792 119.950 -0.633 0.000 2.426 9 F HA 0.165 4.693 4.527 0.002 0.000 0.309 9 F C 1.003 176.756 175.800 -0.077 0.000 1.246 9 F CA -0.196 57.573 58.000 -0.385 0.000 1.229 9 F CB 0.136 38.821 39.000 -0.526 0.000 1.255 9 F HN 0.419 nan 8.300 nan 0.000 0.558 10 N N 2.595 121.402 118.700 0.177 0.000 2.895 10 N HA 0.187 4.929 4.740 0.003 0.000 0.277 10 N C -1.153 174.460 175.510 0.172 0.000 1.185 10 N CA -0.033 53.108 53.050 0.152 0.000 1.106 10 N CB -0.547 37.993 38.487 0.089 0.000 1.422 10 N HN 0.596 nan 8.380 nan 0.000 0.521 11 M N -0.454 119.313 119.600 0.278 0.000 2.732 11 M HA 0.383 4.865 4.480 0.003 0.000 0.272 11 M C -0.303 176.215 176.300 0.363 0.000 1.203 11 M CA -0.846 54.620 55.300 0.276 0.000 0.841 11 M CB 1.651 34.387 32.600 0.226 0.000 1.685 11 M HN -0.094 nan 8.290 nan 0.000 0.492 12 R N 1.124 121.776 120.500 0.254 0.000 2.064 12 R HA 0.197 4.539 4.340 0.003 0.000 0.228 12 R C 1.460 177.847 176.300 0.146 0.000 1.144 12 R CA 1.868 58.093 56.100 0.208 0.000 0.932 12 R CB -0.943 29.448 30.300 0.151 0.000 0.833 12 R HN 1.045 nan 8.270 nan 0.000 0.429 13 G N 1.119 110.030 108.800 0.184 0.000 2.661 13 G HA2 -0.405 3.557 3.960 0.003 0.000 0.327 13 G HA3 -0.405 3.557 3.960 0.003 0.000 0.327 13 G C 0.568 175.442 174.900 -0.043 0.000 1.320 13 G CA 0.967 46.172 45.100 0.175 0.000 0.997 13 G HN 0.421 nan 8.290 nan 0.000 0.543 14 R N 0.940 121.304 120.500 -0.226 0.000 2.310 14 R HA 0.391 4.732 4.340 0.003 0.000 0.202 14 R C 2.634 178.681 176.300 -0.421 0.000 0.933 14 R CA 0.859 56.827 56.100 -0.221 0.000 1.054 14 R CB -0.010 30.257 30.300 -0.055 0.000 0.985 14 R HN 0.502 nan 8.270 nan 0.000 0.489 15 A N 0.761 123.132 122.820 -0.748 0.000 2.030 15 A HA -0.067 4.254 4.320 0.003 0.000 0.215 15 A C 1.867 179.330 177.584 -0.203 0.000 1.164 15 A CA 0.542 52.289 52.037 -0.483 0.000 0.697 15 A CB 0.045 18.740 19.000 -0.509 0.000 0.827 15 A HN 0.106 nan 8.150 nan 0.000 0.457 16 E N 0.222 120.353 120.200 -0.115 0.000 2.097 16 E HA -0.218 4.133 4.350 0.003 0.000 0.196 16 E C 1.597 178.152 176.600 -0.074 0.000 1.000 16 E CA 1.484 57.891 56.400 0.013 0.000 0.804 16 E CB -0.366 29.357 29.700 0.038 0.000 0.740 16 E HN 0.533 nan 8.360 nan 0.000 0.454 17 I N 0.098 120.613 120.570 -0.092 0.000 2.286 17 I HA -0.204 3.968 4.170 0.003 0.000 0.248 17 I C 1.883 177.915 176.117 -0.141 0.000 1.115 17 I CA 1.270 62.541 61.300 -0.048 0.000 1.392 17 I CB -0.129 37.963 38.000 0.152 0.000 1.065 17 I HN 0.197 nan 8.210 nan 0.000 0.418 18 I N 0.061 120.463 120.570 -0.280 0.000 2.315 18 I HA -0.259 3.913 4.170 0.003 0.000 0.248 18 I C 2.583 178.294 176.117 -0.678 0.000 1.117 18 I CA 1.092 62.055 61.300 -0.562 0.000 1.404 18 I CB -0.524 37.146 38.000 -0.550 0.000 1.071 18 I HN 0.161 nan 8.210 nan 0.000 0.419 19 R N -0.164 120.099 120.500 -0.394 0.000 2.073 19 R HA -0.185 4.156 4.340 0.003 0.000 0.234 19 R C 2.407 178.454 176.300 -0.422 0.000 1.134 19 R CA 1.585 57.422 56.100 -0.438 0.000 0.952 19 R CB -0.602 29.525 30.300 -0.289 0.000 0.850 19 R HN 0.261 nan 8.270 nan 0.000 0.433 20 Y N 1.180 121.234 120.300 -0.410 0.000 2.165 20 Y HA -0.184 4.367 4.550 0.003 0.000 0.286 20 Y C 2.254 178.069 175.900 -0.142 0.000 1.155 20 Y CA 0.904 58.810 58.100 -0.323 0.000 1.164 20 Y CB -0.501 37.768 38.460 -0.319 0.000 0.978 20 Y HN 0.001 nan 8.280 nan 0.000 0.513 21 I N -1.475 119.119 120.570 0.040 0.000 2.127 21 I HA -0.361 3.810 4.170 0.003 0.000 0.241 21 I C 2.042 178.130 176.117 -0.047 0.000 1.075 21 I CA 1.350 62.644 61.300 -0.011 0.000 1.334 21 I CB -0.531 37.283 38.000 -0.310 0.000 1.040 21 I HN 0.048 nan 8.210 nan 0.000 0.405 22 F N 1.015 120.811 119.950 -0.257 0.000 2.126 22 F HA -0.240 4.288 4.527 0.002 0.000 0.299 22 F C 2.600 178.331 175.800 -0.116 0.000 1.096 22 F CA 1.203 59.025 58.000 -0.297 0.000 1.255 22 F CB -1.350 37.258 39.000 -0.653 0.000 0.997 22 F HN 0.040 nan 8.300 nan 0.000 0.479 23 A N -1.128 121.722 122.820 0.051 0.000 1.898 23 A HA -0.251 4.071 4.320 0.003 0.000 0.216 23 A C 2.158 179.818 177.584 0.127 0.000 1.181 23 A CA 1.506 53.575 52.037 0.052 0.000 0.620 23 A CB -1.486 17.475 19.000 -0.066 0.000 0.819 23 A HN 0.461 nan 8.150 nan 0.000 0.442 24 Y N 0.284 120.622 120.300 0.064 0.000 2.242 24 Y HA -0.024 4.527 4.550 0.002 0.000 0.291 24 Y C 1.681 177.637 175.900 0.094 0.000 1.137 24 Y CA 1.687 59.866 58.100 0.132 0.000 1.181 24 Y CB -0.087 38.567 38.460 0.323 0.000 0.989 24 Y HN 0.186 nan 8.280 nan 0.000 0.527 25 L N 0.242 121.588 121.223 0.206 0.000 2.591 25 L HA 0.015 4.356 4.340 0.003 0.000 0.228 25 L C 0.262 177.161 176.870 0.048 0.000 1.133 25 L CA 0.728 55.626 54.840 0.097 0.000 0.880 25 L CB -0.424 41.714 42.059 0.132 0.000 1.033 25 L HN 0.156 nan 8.230 nan 0.000 0.450 26 D N 1.445 121.876 120.400 0.053 0.000 2.737 26 D HA -0.222 4.419 4.640 0.003 0.000 0.238 26 D C -0.371 175.965 176.300 0.060 0.000 1.157 26 D CA 0.605 54.632 54.000 0.045 0.000 0.694 26 D CB -0.918 39.885 40.800 0.005 0.000 1.021 26 D HN 0.252 nan 8.370 nan 0.000 0.420 27 I N 1.906 122.528 120.570 0.086 0.000 2.328 27 I HA 0.142 4.313 4.170 0.003 0.000 0.287 27 I C 0.752 176.876 176.117 0.012 0.000 1.012 27 I CA -0.918 60.410 61.300 0.046 0.000 1.195 27 I CB 1.315 39.342 38.000 0.045 0.000 1.350 27 I HN -0.056 nan 8.210 nan 0.000 0.464 28 Q N 6.472 126.288 119.800 0.027 0.000 2.332 28 Q HA 0.239 4.580 4.340 0.003 0.000 0.263 28 Q C -1.040 174.965 176.000 0.008 0.000 0.979 28 Q CA 0.202 56.016 55.803 0.018 0.000 0.885 28 Q CB 1.308 30.047 28.738 0.001 0.000 1.218 28 Q HN 0.601 nan 8.270 nan 0.000 0.405 29 Y N -2.337 117.825 120.300 -0.230 0.000 2.625 29 Y HA 0.424 4.976 4.550 0.002 0.000 0.338 29 Y C -0.858 174.991 175.900 -0.084 0.000 1.123 29 Y CA -1.550 56.401 58.100 -0.249 0.000 1.046 29 Y CB 1.125 39.163 38.460 -0.703 0.000 1.299 29 Y HN 0.547 nan 8.280 nan 0.000 0.464 30 E N 1.610 121.802 120.200 -0.015 0.000 2.105 30 E HA 0.103 4.455 4.350 0.003 0.000 0.285 30 E C -1.198 175.426 176.600 0.040 0.000 1.055 30 E CA -0.410 55.965 56.400 -0.042 0.000 0.843 30 E CB 0.463 30.195 29.700 0.052 0.000 1.067 30 E HN 0.664 nan 8.360 nan 0.000 0.398 31 D N 4.111 124.428 120.400 -0.140 0.000 2.563 31 D HA -0.018 4.624 4.640 0.003 0.000 0.222 31 D C -0.852 175.565 176.300 0.194 0.000 1.145 31 D CA -0.143 53.914 54.000 0.094 0.000 1.001 31 D CB -0.190 40.612 40.800 0.003 0.000 1.049 31 D HN 0.467 nan 8.370 nan 0.000 0.515 32 H N 3.732 122.890 119.070 0.146 0.000 2.800 32 H HA 0.273 4.831 4.556 0.002 0.000 0.291 32 H C -0.358 175.055 175.328 0.141 0.000 1.076 32 H CA -0.306 55.816 56.048 0.123 0.000 1.452 32 H CB 0.471 30.298 29.762 0.108 0.000 1.461 32 H HN 0.232 nan 8.280 nan 0.000 0.488 33 R N 6.421 126.750 120.500 -0.285 0.000 2.343 33 R HA 0.282 4.623 4.340 0.003 0.000 0.320 33 R C 0.176 176.267 176.300 -0.347 0.000 0.956 33 R CA -0.720 55.267 56.100 -0.189 0.000 0.836 33 R CB 1.512 31.813 30.300 0.002 0.000 1.151 33 R HN 0.574 nan 8.270 nan 0.000 0.450 34 I N -1.241 119.175 120.570 -0.257 0.000 2.577 34 I HA 0.349 4.520 4.170 0.003 0.000 0.300 34 I C -0.131 176.021 176.117 0.059 0.000 0.990 34 I CA -0.759 60.475 61.300 -0.110 0.000 1.283 34 I CB 1.177 39.178 38.000 0.001 0.000 1.411 34 I HN 0.440 nan 8.210 nan 0.000 0.515 35 E N 3.846 124.104 120.200 0.097 0.000 2.344 35 E HA 0.032 4.383 4.350 0.003 0.000 0.270 35 E C 0.366 177.090 176.600 0.207 0.000 1.021 35 E CA -0.400 56.074 56.400 0.123 0.000 0.887 35 E CB 0.946 30.704 29.700 0.095 0.000 0.997 35 E HN 0.585 nan 8.360 nan 0.000 0.429 36 Q N 1.836 121.742 119.800 0.178 0.000 2.217 36 Q HA -0.245 4.097 4.340 0.003 0.000 0.209 36 Q C 1.878 178.005 176.000 0.213 0.000 0.988 36 Q CA 1.691 57.596 55.803 0.171 0.000 0.878 36 Q CB -0.172 28.538 28.738 -0.048 0.000 0.909 36 Q HN 0.668 nan 8.270 nan 0.000 0.424 37 A N 0.849 123.756 122.820 0.145 0.000 2.066 37 A HA -0.128 4.193 4.320 0.003 0.000 0.218 37 A C 1.302 178.969 177.584 0.138 0.000 1.157 37 A CA 1.246 53.356 52.037 0.121 0.000 0.670 37 A CB 0.029 19.075 19.000 0.077 0.000 0.804 37 A HN 0.190 nan 8.150 nan 0.000 0.453 38 D N -1.772 118.734 120.400 0.177 0.000 2.360 38 D HA -0.054 4.588 4.640 0.003 0.000 0.210 38 D C 1.435 177.869 176.300 0.224 0.000 1.047 38 D CA -0.163 53.935 54.000 0.164 0.000 0.854 38 D CB -0.343 40.550 40.800 0.154 0.000 0.936 38 D HN 0.771 nan 8.370 nan 0.000 0.514 39 W N 2.420 123.787 121.300 0.111 0.000 2.333 39 W HA -0.125 4.537 4.660 0.003 0.000 0.316 39 W C -1.319 175.252 176.519 0.087 0.000 1.215 39 W CA 0.980 58.402 57.345 0.128 0.000 1.278 39 W CB -1.125 28.506 29.460 0.285 0.000 1.154 39 W HN -0.014 nan 8.180 nan 0.000 0.486 40 P HA -0.298 nan 4.420 nan 0.000 0.217 40 P C 1.363 178.483 177.300 -0.300 0.000 1.158 40 P CA 3.402 66.322 63.100 -0.299 0.000 0.887 40 P CB -0.567 31.081 31.700 -0.087 0.000 0.792 41 E N -0.694 119.411 120.200 -0.159 0.000 2.204 41 E HA -0.116 4.236 4.350 0.003 0.000 0.194 41 E C 1.852 178.359 176.600 -0.154 0.000 0.989 41 E CA 0.949 57.275 56.400 -0.124 0.000 0.824 41 E CB -0.951 28.720 29.700 -0.048 0.000 0.756 41 E HN 0.237 nan 8.360 nan 0.000 0.477 42 I N 1.178 121.642 120.570 -0.177 0.000 2.406 42 I HA -0.145 4.026 4.170 0.003 0.000 0.249 42 I C 2.709 178.624 176.117 -0.336 0.000 1.122 42 I CA 0.751 61.972 61.300 -0.131 0.000 1.431 42 I CB -0.267 37.787 38.000 0.091 0.000 1.087 42 I HN 0.062 nan 8.210 nan 0.000 0.424 43 K N 1.551 121.429 120.400 -0.869 0.000 2.015 43 K HA -0.273 4.048 4.320 0.003 0.000 0.216 43 K C 2.248 178.610 176.600 -0.397 0.000 1.052 43 K CA 2.459 58.124 56.287 -1.037 0.000 0.937 43 K CB -0.191 31.486 32.500 -1.372 0.000 0.719 43 K HN 0.383 nan 8.250 nan 0.000 0.446 44 S N -0.374 115.142 115.700 -0.307 0.000 2.500 44 S HA -0.117 4.354 4.470 0.003 0.000 0.239 44 S C 1.827 176.353 174.600 -0.125 0.000 0.989 44 S CA 1.524 59.618 58.200 -0.176 0.000 0.951 44 S CB -0.651 62.461 63.200 -0.146 0.000 0.759 44 S HN 0.594 nan 8.310 nan 0.000 0.523 45 T N 0.065 114.550 114.554 -0.115 0.000 3.043 45 T HA 0.291 4.642 4.350 0.003 0.000 0.263 45 T C 0.591 175.266 174.700 -0.042 0.000 1.094 45 T CA -0.199 61.862 62.100 -0.065 0.000 1.127 45 T CB -0.652 68.191 68.868 -0.042 0.000 0.905 45 T HN 0.405 nan 8.240 nan 0.000 0.490 46 L N 2.084 123.289 121.223 -0.031 0.000 2.290 46 L HA 0.340 4.681 4.340 0.003 0.000 0.284 46 L C -1.416 175.427 176.870 -0.046 0.000 1.078 46 L CA -2.261 52.584 54.840 0.009 0.000 0.815 46 L CB 0.756 42.871 42.059 0.094 0.000 1.162 46 L HN -0.101 nan 8.230 nan 0.000 0.435 47 P HA -0.222 nan 4.420 nan 0.000 0.219 47 P C 0.744 177.765 177.300 -0.465 0.000 1.153 47 P CA 1.876 64.826 63.100 -0.250 0.000 0.865 47 P CB 0.071 31.650 31.700 -0.202 0.000 0.788 48 F N -3.367 116.501 119.950 -0.136 0.000 2.688 48 F HA 0.389 4.918 4.527 0.003 0.000 0.310 48 F C 1.598 177.389 175.800 -0.016 0.000 1.098 48 F CA 0.193 58.120 58.000 -0.123 0.000 1.228 48 F CB 0.030 38.857 39.000 -0.289 0.000 1.042 48 F HN -0.088 nan 8.300 nan 0.000 0.557 49 G N 1.017 109.894 108.800 0.129 0.000 2.212 49 G HA2 -0.287 3.675 3.960 0.003 0.000 0.267 49 G HA3 -0.287 3.675 3.960 0.003 0.000 0.267 49 G C 0.145 175.274 174.900 0.382 0.000 1.002 49 G CA 0.348 45.549 45.100 0.168 0.000 0.729 49 G HN 0.146 nan 8.290 nan 0.000 0.517 50 K N -0.061 120.558 120.400 0.366 0.000 2.385 50 K HA 0.727 5.049 4.320 0.003 0.000 0.248 50 K C 0.544 177.312 176.600 0.280 0.000 0.955 50 K CA -0.931 55.574 56.287 0.363 0.000 0.816 50 K CB 2.155 34.813 32.500 0.262 0.000 1.250 50 K HN 0.505 nan 8.250 nan 0.000 0.434 51 I N -1.083 119.551 120.570 0.107 0.000 2.750 51 I HA 0.589 4.760 4.170 0.003 0.000 0.308 51 I C -2.276 173.973 176.117 0.219 0.000 1.016 51 I CA -2.522 58.821 61.300 0.071 0.000 1.098 51 I CB 1.872 39.729 38.000 -0.239 0.000 1.279 51 I HN 0.261 nan 8.210 nan 0.000 0.454 52 P HA 0.398 nan 4.420 nan 0.000 0.276 52 P C -0.854 176.532 177.300 0.144 0.000 1.244 52 P CA -0.183 63.019 63.100 0.171 0.000 0.801 52 P CB 1.473 33.172 31.700 -0.000 0.000 1.006 53 I N -1.280 119.383 120.570 0.156 0.000 2.785 53 I HA 0.681 4.853 4.170 0.003 0.000 0.302 53 I C -1.284 174.926 176.117 0.156 0.000 1.069 53 I CA -1.522 59.876 61.300 0.164 0.000 1.045 53 I CB 2.201 40.310 38.000 0.181 0.000 1.236 53 I HN 0.090 nan 8.210 nan 0.000 0.429 54 L N 3.587 124.901 121.223 0.151 0.000 2.376 54 L HA 0.520 4.862 4.340 0.003 0.000 0.275 54 L C -0.786 176.201 176.870 0.195 0.000 0.987 54 L CA 0.061 55.017 54.840 0.194 0.000 0.828 54 L CB 1.796 43.968 42.059 0.190 0.000 1.249 54 L HN 0.676 nan 8.230 nan 0.000 0.409 55 E N 4.222 124.543 120.200 0.203 0.000 2.200 55 E HA 0.466 4.818 4.350 0.003 0.000 0.283 55 E C -1.146 175.549 176.600 0.158 0.000 1.015 55 E CA -0.543 55.944 56.400 0.145 0.000 0.819 55 E CB 1.918 31.680 29.700 0.103 0.000 1.081 55 E HN 0.395 nan 8.360 nan 0.000 0.397 56 V N 4.108 124.079 119.914 0.094 0.000 2.349 56 V HA 0.056 4.178 4.120 0.003 0.000 0.284 56 V C -0.478 175.583 176.094 -0.056 0.000 1.014 56 V CA -0.832 61.469 62.300 0.003 0.000 0.826 56 V CB 1.281 33.174 31.823 0.117 0.000 1.009 56 V HN 0.754 nan 8.190 nan 0.000 0.431 57 D N 4.658 124.984 120.400 -0.123 0.000 2.740 57 D HA -0.199 4.442 4.640 0.003 0.000 0.231 57 D C 1.392 177.670 176.300 -0.037 0.000 1.194 57 D CA 1.758 55.708 54.000 -0.084 0.000 0.673 57 D CB -0.869 39.882 40.800 -0.081 0.000 0.995 57 D HN 1.377 nan 8.370 nan 0.000 0.411 58 G N -1.210 107.578 108.800 -0.020 0.000 2.162 58 G HA2 -0.308 3.653 3.960 0.003 0.000 0.260 58 G HA3 -0.308 3.653 3.960 0.003 0.000 0.260 58 G C 0.154 175.060 174.900 0.010 0.000 0.976 58 G CA 0.470 45.568 45.100 -0.003 0.000 0.655 58 G HN 0.565 nan 8.290 nan 0.000 0.533 59 L N 1.693 122.925 121.223 0.015 0.000 2.307 59 L HA 0.752 5.093 4.340 0.003 0.000 0.284 59 L C 0.300 177.200 176.870 0.050 0.000 1.023 59 L CA -0.301 54.553 54.840 0.024 0.000 0.810 59 L CB 1.737 43.800 42.059 0.007 0.000 1.231 59 L HN 0.035 nan 8.230 nan 0.000 0.423 60 T N 6.629 121.220 114.554 0.061 0.000 2.794 60 T HA 0.435 4.787 4.350 0.003 0.000 0.304 60 T C 0.063 174.833 174.700 0.116 0.000 0.973 60 T CA -0.165 61.991 62.100 0.094 0.000 0.972 60 T CB -0.353 68.571 68.868 0.094 0.000 0.952 60 T HN 0.386 nan 8.240 nan 0.000 0.509 61 L N 5.044 126.331 121.223 0.107 0.000 2.343 61 L HA 0.581 4.922 4.340 0.003 0.000 0.275 61 L C 0.790 177.751 176.870 0.152 0.000 1.056 61 L CA -1.060 53.832 54.840 0.086 0.000 0.804 61 L CB 0.807 42.862 42.059 -0.006 0.000 1.203 61 L HN 0.700 nan 8.230 nan 0.000 0.440 62 H N 1.976 121.054 119.070 0.014 0.000 2.864 62 H HA 0.473 5.031 4.556 0.003 0.000 0.354 62 H C -1.381 173.926 175.328 -0.034 0.000 1.208 62 H CA -0.865 55.195 56.048 0.019 0.000 1.191 62 H CB 1.873 31.674 29.762 0.064 0.000 1.889 62 H HN 0.534 nan 8.280 nan 0.000 0.574 63 Q N 0.700 120.446 119.800 -0.090 0.000 2.334 63 Q HA -0.137 4.205 4.340 0.003 0.000 0.295 63 Q C 1.107 177.025 176.000 -0.136 0.000 1.179 63 Q CA 0.795 56.507 55.803 -0.153 0.000 0.704 63 Q CB -1.186 27.359 28.738 -0.322 0.000 0.828 63 Q HN 1.024 nan 8.270 nan 0.000 0.317 64 S N 1.350 116.997 115.700 -0.089 0.000 2.387 64 S HA -0.173 4.299 4.470 0.003 0.000 0.230 64 S C 1.608 176.100 174.600 -0.180 0.000 1.035 64 S CA 1.675 59.798 58.200 -0.128 0.000 1.014 64 S CB -0.026 63.114 63.200 -0.100 0.000 0.836 64 S HN 0.620 nan 8.310 nan 0.000 0.466 65 L N 0.715 121.848 121.223 -0.149 0.000 2.307 65 L HA 0.225 4.567 4.340 0.003 0.000 0.211 65 L C 3.101 179.867 176.870 -0.174 0.000 1.099 65 L CA 0.711 55.465 54.840 -0.144 0.000 0.816 65 L CB -0.778 41.252 42.059 -0.048 0.000 0.952 65 L HN 0.446 nan 8.230 nan 0.000 0.455 66 A N 0.836 123.557 122.820 -0.167 0.000 1.898 66 A HA -0.144 4.177 4.320 0.003 0.000 0.216 66 A C 2.202 179.679 177.584 -0.178 0.000 1.181 66 A CA 1.325 53.263 52.037 -0.165 0.000 0.620 66 A CB -0.491 18.382 19.000 -0.211 0.000 0.819 66 A HN 0.279 nan 8.150 nan 0.000 0.442 67 I N -0.193 120.258 120.570 -0.198 0.000 2.142 67 I HA -0.284 3.888 4.170 0.003 0.000 0.240 67 I C 3.024 178.962 176.117 -0.299 0.000 1.078 67 I CA 1.100 62.297 61.300 -0.172 0.000 1.343 67 I CB -0.424 37.474 38.000 -0.170 0.000 1.046 67 I HN 0.349 nan 8.210 nan 0.000 0.405 68 A N 0.696 123.232 122.820 -0.474 0.000 1.903 68 A HA -0.308 4.014 4.320 0.003 0.000 0.219 68 A C 2.430 179.380 177.584 -1.057 0.000 1.191 68 A CA 2.269 53.821 52.037 -0.809 0.000 0.638 68 A CB -0.790 17.625 19.000 -0.975 0.000 0.823 68 A HN 0.385 nan 8.150 nan 0.000 0.451 69 R N -2.138 117.839 120.500 -0.872 0.000 2.073 69 R HA -0.186 4.156 4.340 0.003 0.000 0.234 69 R C 2.138 178.244 176.300 -0.323 0.000 1.134 69 R CA 1.895 57.644 56.100 -0.585 0.000 0.952 69 R CB -0.515 29.675 30.300 -0.182 0.000 0.850 69 R HN 0.640 nan 8.270 nan 0.000 0.433 70 Y N 0.916 121.026 120.300 -0.317 0.000 2.274 70 Y HA -0.138 4.413 4.550 0.003 0.000 0.290 70 Y C 1.620 177.396 175.900 -0.208 0.000 1.145 70 Y CA 1.512 59.489 58.100 -0.204 0.000 1.203 70 Y CB -0.079 38.292 38.460 -0.148 0.000 0.984 70 Y HN 0.061 nan 8.280 nan 0.000 0.533 71 L N -0.432 120.549 121.223 -0.403 0.000 2.313 71 L HA -0.084 4.257 4.340 0.003 0.000 0.214 71 L C 2.164 178.791 176.870 -0.404 0.000 1.119 71 L CA 1.512 56.083 54.840 -0.448 0.000 0.809 71 L CB -0.569 41.220 42.059 -0.449 0.000 0.933 71 L HN 0.355 nan 8.230 nan 0.000 0.449 72 T N -4.193 110.092 114.554 -0.448 0.000 3.044 72 T HA -0.001 4.350 4.350 0.003 0.000 0.250 72 T C 0.905 175.473 174.700 -0.219 0.000 1.081 72 T CA -0.281 61.609 62.100 -0.351 0.000 1.040 72 T CB 0.073 68.626 68.868 -0.524 0.000 0.962 72 T HN 0.017 nan 8.240 nan 0.000 0.506 73 K N 2.141 122.403 120.400 -0.229 0.000 2.451 73 K HA 0.014 4.336 4.320 0.003 0.000 0.280 73 K C -0.069 176.458 176.600 -0.121 0.000 1.020 73 K CA 0.180 56.382 56.287 -0.142 0.000 1.008 73 K CB 0.044 32.459 32.500 -0.142 0.000 0.917 73 K HN 0.178 nan 8.250 nan 0.000 0.478 74 N N 0.952 119.610 118.700 -0.071 0.000 2.850 74 N HA -0.164 4.578 4.740 0.003 0.000 0.249 74 N C -0.461 175.022 175.510 -0.045 0.000 1.060 74 N CA 1.584 54.602 53.050 -0.053 0.000 0.825 74 N CB -1.576 36.877 38.487 -0.057 0.000 1.132 74 N HN 0.850 nan 8.380 nan 0.000 0.564 75 T N -3.108 111.417 114.554 -0.048 0.000 2.927 75 T HA 0.526 4.877 4.350 0.003 0.000 0.286 75 T C 0.803 175.496 174.700 -0.012 0.000 1.040 75 T CA -0.051 62.037 62.100 -0.020 0.000 1.010 75 T CB 1.760 70.617 68.868 -0.019 0.000 1.177 75 T HN 0.043 nan 8.240 nan 0.000 0.546 76 D N -0.225 120.188 120.400 0.022 0.000 2.349 76 D HA 0.061 4.702 4.640 0.003 0.000 0.224 76 D C 1.480 177.727 176.300 -0.089 0.000 1.029 76 D CA 0.205 54.202 54.000 -0.006 0.000 0.879 76 D CB -0.452 40.362 40.800 0.024 0.000 0.906 76 D HN 0.454 nan 8.370 nan 0.000 0.528 77 L N -0.170 120.984 121.223 -0.116 0.000 2.492 77 L HA 0.262 4.603 4.340 0.003 0.000 0.223 77 L C 1.218 178.084 176.870 -0.008 0.000 1.132 77 L CA -0.191 54.520 54.840 -0.217 0.000 0.850 77 L CB -0.199 41.677 42.059 -0.305 0.000 0.966 77 L HN 0.122 nan 8.230 nan 0.000 0.454 78 A N 0.163 122.986 122.820 0.005 0.000 2.322 78 A HA 0.527 4.848 4.320 0.003 0.000 0.269 78 A C 0.724 178.315 177.584 0.012 0.000 1.094 78 A CA 0.032 52.109 52.037 0.066 0.000 0.807 78 A CB 0.204 19.216 19.000 0.020 0.000 1.047 78 A HN 0.208 nan 8.150 nan 0.000 0.487 79 G N 0.203 109.017 108.800 0.023 0.000 2.474 79 G HA2 0.117 4.079 3.960 0.003 0.000 0.233 79 G HA3 0.117 4.079 3.960 0.003 0.000 0.233 79 G C 0.392 175.291 174.900 -0.002 0.000 1.278 79 G CA 0.066 45.164 45.100 -0.003 0.000 0.861 79 G HN 0.871 nan 8.290 nan 0.000 0.567 80 N N -0.790 117.908 118.700 -0.005 0.000 2.494 80 N HA 0.038 4.779 4.740 0.003 0.000 0.182 80 N C 0.680 176.192 175.510 0.004 0.000 1.076 80 N CA 0.988 54.036 53.050 -0.003 0.000 0.908 80 N CB 0.217 38.702 38.487 -0.003 0.000 0.967 80 N HN 0.668 nan 8.380 nan 0.000 0.449 81 T N -3.686 110.872 114.554 0.008 0.000 2.868 81 T HA 0.248 4.600 4.350 0.003 0.000 0.306 81 T C 0.376 175.075 174.700 -0.002 0.000 1.224 81 T CA -0.865 61.238 62.100 0.005 0.000 1.012 81 T CB 1.991 70.866 68.868 0.011 0.000 1.221 81 T HN -0.128 nan 8.240 nan 0.000 0.499 82 E N 0.029 120.224 120.200 -0.009 0.000 2.147 82 E HA -0.229 4.122 4.350 0.003 0.000 0.199 82 E C 1.681 178.253 176.600 -0.047 0.000 1.005 82 E CA 1.580 57.967 56.400 -0.021 0.000 0.810 82 E CB -0.255 29.433 29.700 -0.020 0.000 0.736 82 E HN 0.596 nan 8.360 nan 0.000 0.460 83 M N 1.044 120.613 119.600 -0.051 0.000 2.132 83 M HA -0.137 4.345 4.480 0.003 0.000 0.263 83 M C 1.706 177.922 176.300 -0.140 0.000 1.065 83 M CA 1.679 56.910 55.300 -0.115 0.000 1.122 83 M CB 0.089 32.655 32.600 -0.056 0.000 1.365 83 M HN -0.042 nan 8.290 nan 0.000 0.411 84 E N -0.509 119.698 120.200 0.012 0.000 2.077 84 E HA -0.254 4.098 4.350 0.003 0.000 0.193 84 E C 2.058 178.673 176.600 0.024 0.000 0.989 84 E CA 1.591 58.047 56.400 0.092 0.000 0.800 84 E CB -0.218 29.525 29.700 0.071 0.000 0.746 84 E HN 0.677 nan 8.360 nan 0.000 0.452 85 Q N 0.038 119.831 119.800 -0.011 0.000 2.096 85 Q HA -0.213 4.128 4.340 0.003 0.000 0.204 85 Q C 2.466 178.440 176.000 -0.044 0.000 0.982 85 Q CA 1.418 57.217 55.803 -0.008 0.000 0.850 85 Q CB -0.422 28.322 28.738 0.010 0.000 0.901 85 Q HN 0.345 nan 8.270 nan 0.000 0.422 86 C N 0.636 119.872 119.300 -0.107 0.000 2.429 86 C HA -0.165 4.297 4.460 0.003 0.000 0.277 86 C C 2.521 177.423 174.990 -0.148 0.000 1.262 86 C CA 0.768 59.692 59.018 -0.156 0.000 1.733 86 C CB -0.968 26.629 27.740 -0.238 0.000 2.010 86 C HN 0.523 nan 8.230 nan 0.000 0.483 87 H N -0.188 118.867 119.070 -0.025 0.000 2.357 87 H HA -0.053 4.505 4.556 0.003 0.000 0.301 87 H C 2.371 177.647 175.328 -0.088 0.000 1.082 87 H CA 1.922 57.958 56.048 -0.020 0.000 1.342 87 H CB -0.800 28.989 29.762 0.045 0.000 1.389 87 H HN 0.408 nan 8.280 nan 0.000 0.511 88 V N 1.595 121.496 119.914 -0.022 0.000 2.233 88 V HA -0.255 3.866 4.120 0.003 0.000 0.247 88 V C 2.149 178.057 176.094 -0.310 0.000 1.050 88 V CA 2.156 64.318 62.300 -0.231 0.000 1.010 88 V CB -0.417 31.220 31.823 -0.309 0.000 0.637 88 V HN 0.331 nan 8.190 nan 0.000 0.444 89 D N 0.350 120.634 120.400 -0.194 0.000 2.116 89 D HA -0.192 4.449 4.640 0.003 0.000 0.193 89 D C 2.189 178.412 176.300 -0.129 0.000 0.998 89 D CA 1.878 55.794 54.000 -0.140 0.000 0.836 89 D CB -0.482 40.294 40.800 -0.040 0.000 0.951 89 D HN 0.461 nan 8.370 nan 0.000 0.449 90 A N 0.940 123.703 122.820 -0.095 0.000 1.877 90 A HA -0.154 4.167 4.320 0.003 0.000 0.216 90 A C 2.243 179.757 177.584 -0.116 0.000 1.186 90 A CA 0.918 52.907 52.037 -0.078 0.000 0.620 90 A CB -0.518 18.458 19.000 -0.040 0.000 0.822 90 A HN 0.123 nan 8.150 nan 0.000 0.443 91 I N -0.102 120.373 120.570 -0.158 0.000 2.226 91 I HA -0.172 3.999 4.170 0.003 0.000 0.245 91 I C 2.550 178.602 176.117 -0.109 0.000 1.100 91 I CA 1.144 62.331 61.300 -0.189 0.000 1.374 91 I CB -1.218 36.662 38.000 -0.199 0.000 1.057 91 I HN 0.135 nan 8.210 nan 0.000 0.413 92 V N 1.016 120.828 119.914 -0.170 0.000 2.295 92 V HA -0.279 3.842 4.120 0.003 0.000 0.246 92 V C 2.189 178.284 176.094 0.002 0.000 1.049 92 V CA 1.952 64.174 62.300 -0.131 0.000 1.024 92 V CB -0.613 30.904 31.823 -0.509 0.000 0.648 92 V HN 0.313 nan 8.190 nan 0.000 0.447 93 D N -0.345 120.033 120.400 -0.038 0.000 2.144 93 D HA -0.124 4.517 4.640 0.003 0.000 0.199 93 D C 2.297 178.627 176.300 0.051 0.000 0.984 93 D CA 1.683 55.690 54.000 0.013 0.000 0.834 93 D CB -0.348 40.446 40.800 -0.010 0.000 0.955 93 D HN 0.396 nan 8.370 nan 0.000 0.465 94 T N 0.864 115.431 114.554 0.022 0.000 2.708 94 T HA -0.092 4.260 4.350 0.003 0.000 0.266 94 T C 2.207 176.974 174.700 0.112 0.000 1.037 94 T CA 0.682 62.805 62.100 0.039 0.000 1.146 94 T CB -0.286 68.557 68.868 -0.041 0.000 0.865 94 T HN 0.125 nan 8.240 nan 0.000 0.435 95 L N 0.628 121.921 121.223 0.117 0.000 2.046 95 L HA -0.090 4.252 4.340 0.003 0.000 0.208 95 L C 2.526 179.535 176.870 0.233 0.000 1.077 95 L CA 1.304 56.235 54.840 0.152 0.000 0.747 95 L CB -0.487 41.676 42.059 0.173 0.000 0.896 95 L HN 0.204 nan 8.230 nan 0.000 0.432 96 D N 0.005 120.583 120.400 0.296 0.000 2.097 96 D HA -0.196 4.446 4.640 0.003 0.000 0.197 96 D C 1.705 178.122 176.300 0.195 0.000 0.984 96 D CA 1.127 55.303 54.000 0.293 0.000 0.826 96 D CB 0.065 41.012 40.800 0.245 0.000 0.973 96 D HN 0.167 nan 8.370 nan 0.000 0.460 97 D N -0.728 119.765 120.400 0.156 0.000 2.221 97 D HA -0.170 4.472 4.640 0.003 0.000 0.204 97 D C 1.667 178.023 176.300 0.094 0.000 0.982 97 D CA 0.487 54.546 54.000 0.098 0.000 0.857 97 D CB -0.363 40.481 40.800 0.074 0.000 0.934 97 D HN 0.284 nan 8.370 nan 0.000 0.475 98 F N 0.682 120.651 119.950 0.031 0.000 2.060 98 F HA -0.123 4.406 4.527 0.003 0.000 0.295 98 F C 2.091 177.896 175.800 0.008 0.000 1.120 98 F CA 0.920 58.932 58.000 0.019 0.000 1.205 98 F CB -0.033 38.983 39.000 0.027 0.000 0.986 98 F HN -0.167 nan 8.300 nan 0.000 0.470 99 M N 0.016 119.770 119.600 0.257 0.000 2.748 99 M HA -0.018 4.463 4.480 0.003 0.000 0.241 99 M C 1.118 177.462 176.300 0.072 0.000 1.080 99 M CA 0.740 56.124 55.300 0.141 0.000 1.068 99 M CB -1.926 30.744 32.600 0.117 0.000 1.536 99 M HN 0.262 nan 8.290 nan 0.000 0.540 100 S N -1.090 114.637 115.700 0.044 0.000 2.661 100 S HA 0.428 4.899 4.470 0.003 0.000 0.245 100 S C 0.117 174.707 174.600 -0.017 0.000 1.117 100 S CA -0.640 57.576 58.200 0.028 0.000 1.091 100 S CB -0.574 62.658 63.200 0.053 0.000 0.887 100 S HN 0.516 nan 8.310 nan 0.000 0.491 118 E N 1.266 121.493 120.200 0.045 0.000 2.482 118 E HA 0.096 4.447 4.350 0.003 0.000 0.196 118 E C 1.543 178.199 176.600 0.094 0.000 1.047 118 E CA 0.480 56.954 56.400 0.124 0.000 0.869 118 E CB 0.364 30.072 29.700 0.013 0.000 0.836 118 E HN 0.353 nan 8.360 nan 0.000 0.520 119 L N -0.180 121.038 121.223 -0.008 0.000 2.200 119 L HA -0.023 4.319 4.340 0.003 0.000 0.200 119 L C 2.163 179.125 176.870 0.154 0.000 1.072 119 L CA 0.288 55.075 54.840 -0.089 0.000 0.787 119 L CB -0.121 41.685 42.059 -0.421 0.000 0.957 119 L HN 0.132 nan 8.230 nan 0.000 0.459 120 L N -0.340 120.968 121.223 0.141 0.000 1.971 120 L HA -0.245 4.097 4.340 0.003 0.000 0.215 120 L C 2.422 179.406 176.870 0.190 0.000 1.072 120 L CA 1.992 56.949 54.840 0.196 0.000 0.758 120 L CB -0.731 41.400 42.059 0.121 0.000 0.889 120 L HN 0.271 nan 8.230 nan 0.000 0.433 121 T N -2.497 112.145 114.554 0.147 0.000 3.067 121 T HA -0.056 4.295 4.350 0.003 0.000 0.261 121 T C 1.304 176.046 174.700 0.070 0.000 1.110 121 T CA 0.705 62.854 62.100 0.082 0.000 1.113 121 T CB -0.041 68.838 68.868 0.018 0.000 0.917 121 T HN 0.206 nan 8.240 nan 0.000 0.499 122 Y N 1.409 121.776 120.300 0.113 0.000 2.259 122 Y HA 0.214 4.766 4.550 0.002 0.000 0.285 122 Y C 2.487 178.526 175.900 0.232 0.000 1.130 122 Y CA 0.328 58.510 58.100 0.136 0.000 1.144 122 Y CB 0.209 38.711 38.460 0.070 0.000 1.093 122 Y HN 0.020 nan 8.280 nan 0.000 0.507 123 N N 0.040 118.991 118.700 0.419 0.000 2.416 123 N HA -0.018 4.724 4.740 0.003 0.000 0.177 123 N C 1.643 177.515 175.510 0.603 0.000 1.036 123 N CA 0.891 54.195 53.050 0.423 0.000 0.901 123 N CB -0.102 38.512 38.487 0.212 0.000 0.976 123 N HN 0.315 nan 8.380 nan 0.000 0.444 124 A N 2.232 125.416 122.820 0.607 0.000 1.877 124 A HA -0.038 4.284 4.320 0.003 0.000 0.216 124 A C -0.223 177.441 177.584 0.133 0.000 1.186 124 A CA 1.204 53.463 52.037 0.370 0.000 0.620 124 A CB -1.379 17.804 19.000 0.304 0.000 0.822 124 A HN 0.157 nan 8.150 nan 0.000 0.443 125 P HA -0.160 nan 4.420 nan 0.000 0.215 125 P C 1.198 178.497 177.300 -0.003 0.000 1.153 125 P CA 1.325 64.457 63.100 0.053 0.000 0.853 125 P CB -0.264 31.453 31.700 0.028 0.000 0.788 126 H N -1.115 118.010 119.070 0.093 0.000 2.353 126 H HA -0.096 4.462 4.556 0.003 0.000 0.300 126 H C 1.933 177.271 175.328 0.018 0.000 1.090 126 H CA 1.194 57.286 56.048 0.073 0.000 1.327 126 H CB -0.730 29.098 29.762 0.110 0.000 1.383 126 H HN 0.048 nan 8.280 nan 0.000 0.508 127 L N 0.563 121.856 121.223 0.118 0.000 2.083 127 L HA -0.161 4.181 4.340 0.003 0.000 0.209 127 L C 2.149 178.926 176.870 -0.154 0.000 1.083 127 L CA 1.279 56.089 54.840 -0.050 0.000 0.752 127 L CB -0.385 41.510 42.059 -0.273 0.000 0.899 127 L HN 0.073 nan 8.230 nan 0.000 0.433 128 M N -1.152 118.329 119.600 -0.197 0.000 2.132 128 M HA -0.150 4.331 4.480 0.003 0.000 0.263 128 M C 2.325 178.336 176.300 -0.482 0.000 1.065 128 M CA 1.473 56.535 55.300 -0.397 0.000 1.122 128 M CB -1.310 30.980 32.600 -0.517 0.000 1.365 128 M HN 0.365 nan 8.290 nan 0.000 0.411 129 Q N 0.989 120.638 119.800 -0.251 0.000 2.079 129 Q HA -0.140 4.201 4.340 0.003 0.000 0.200 129 Q C 1.529 177.504 176.000 -0.042 0.000 0.974 129 Q CA 1.728 57.497 55.803 -0.057 0.000 0.840 129 Q CB -0.153 28.597 28.738 0.021 0.000 0.898 129 Q HN 0.404 nan 8.270 nan 0.000 0.430 130 D N -0.523 119.854 120.400 -0.038 0.000 2.084 130 D HA -0.144 4.497 4.640 0.003 0.000 0.194 130 D C 1.715 177.988 176.300 -0.044 0.000 0.990 130 D CA 0.799 54.790 54.000 -0.016 0.000 0.826 130 D CB -0.144 40.654 40.800 -0.003 0.000 0.971 130 D HN 0.204 nan 8.370 nan 0.000 0.453 131 L N 1.319 122.459 121.223 -0.140 0.000 2.079 131 L HA -0.163 4.179 4.340 0.003 0.000 0.210 131 L C 1.947 178.717 176.870 -0.166 0.000 1.081 131 L CA 1.561 56.280 54.840 -0.201 0.000 0.752 131 L CB -0.936 40.873 42.059 -0.417 0.000 0.896 131 L HN 0.000 nan 8.230 nan 0.000 0.433 132 D N -1.610 118.686 120.400 -0.174 0.000 2.183 132 D HA -0.129 4.513 4.640 0.003 0.000 0.203 132 D C 1.885 178.162 176.300 -0.039 0.000 0.969 132 D CA 1.315 55.257 54.000 -0.097 0.000 0.842 132 D CB 0.335 41.145 40.800 0.015 0.000 0.957 132 D HN 0.258 nan 8.370 nan 0.000 0.484 133 T N -0.733 113.814 114.554 -0.011 0.000 2.812 133 T HA -0.132 4.220 4.350 0.003 0.000 0.264 133 T C 1.655 176.354 174.700 -0.002 0.000 1.042 133 T CA 0.887 62.987 62.100 0.000 0.000 1.140 133 T CB -0.514 68.367 68.868 0.021 0.000 0.870 133 T HN 0.227 nan 8.240 nan 0.000 0.445 134 Y N 1.652 121.889 120.300 -0.105 0.000 2.145 134 Y HA -0.112 4.440 4.550 0.003 0.000 0.286 134 Y C 2.135 177.958 175.900 -0.128 0.000 1.145 134 Y CA 0.990 59.020 58.100 -0.116 0.000 1.148 134 Y CB -0.506 37.876 38.460 -0.130 0.000 0.981 134 Y HN 0.084 nan 8.280 nan 0.000 0.507 135 L N 0.177 121.348 121.223 -0.087 0.000 2.046 135 L HA 0.080 4.421 4.340 0.003 0.000 0.208 135 L C 1.854 178.612 176.870 -0.187 0.000 1.077 135 L CA 1.715 56.455 54.840 -0.168 0.000 0.747 135 L CB -1.284 40.689 42.059 -0.142 0.000 0.896 135 L HN 0.554 nan 8.230 nan 0.000 0.432 136 G N -1.000 107.718 108.800 -0.137 0.000 2.627 136 G HA2 -0.404 3.558 3.960 0.003 0.000 0.312 136 G HA3 -0.404 3.558 3.960 0.003 0.000 0.312 136 G C 0.862 175.697 174.900 -0.109 0.000 1.299 136 G CA 0.215 45.246 45.100 -0.115 0.000 0.989 136 G HN 0.879 nan 8.290 nan 0.000 0.547 137 G N 0.278 109.016 108.800 -0.104 0.000 3.124 137 G HA2 0.344 4.305 3.960 0.003 0.000 0.212 137 G HA3 0.344 4.305 3.960 0.003 0.000 0.212 137 G C 0.907 175.742 174.900 -0.108 0.000 1.181 137 G CA 0.717 45.760 45.100 -0.095 0.000 0.803 137 G HN 0.666 nan 8.290 nan 0.000 0.529 138 R N -0.226 120.198 120.500 -0.127 0.000 2.707 138 R HA 0.187 4.529 4.340 0.003 0.000 0.270 138 R C 1.138 177.342 176.300 -0.159 0.000 1.083 138 R CA -0.082 55.944 56.100 -0.123 0.000 1.182 138 R CB 0.861 31.087 30.300 -0.123 0.000 1.084 138 R HN 0.325 nan 8.270 nan 0.000 0.528 139 E N 0.899 120.982 120.200 -0.195 0.000 2.102 139 E HA -0.043 4.308 4.350 0.003 0.000 0.190 139 E C -0.388 175.883 176.600 -0.549 0.000 0.971 139 E CA 0.639 56.780 56.400 -0.432 0.000 0.821 139 E CB 0.270 29.666 29.700 -0.507 0.000 0.777 139 E HN 0.410 nan 8.360 nan 0.000 0.460 140 W N -0.589 120.695 121.300 -0.027 0.000 2.850 140 W HA 0.386 5.047 4.660 0.002 0.000 0.349 140 W C 0.825 177.314 176.519 -0.049 0.000 1.133 140 W CA -0.859 56.474 57.345 -0.020 0.000 1.117 140 W CB 0.624 30.077 29.460 -0.011 0.000 1.442 140 W HN -0.150 nan 8.180 nan 0.000 0.575 141 L N 0.957 122.315 121.223 0.225 0.000 2.093 141 L HA -0.015 4.327 4.340 0.003 0.000 0.208 141 L C 0.129 177.066 176.870 0.111 0.000 1.085 141 L CA 1.316 56.234 54.840 0.130 0.000 0.755 141 L CB -0.302 41.827 42.059 0.117 0.000 0.904 141 L HN 0.255 nan 8.230 nan 0.000 0.435 142 I N -1.414 119.210 120.570 0.090 0.000 2.582 142 I HA 0.556 4.728 4.170 0.003 0.000 0.292 142 I C 0.594 176.736 176.117 0.041 0.000 1.066 142 I CA -0.263 61.064 61.300 0.045 0.000 1.053 142 I CB 1.488 39.522 38.000 0.056 0.000 1.241 142 I HN 0.121 nan 8.210 nan 0.000 0.421 143 G N 4.865 113.678 108.800 0.021 0.000 2.601 143 G HA2 -0.316 3.646 3.960 0.003 0.000 0.261 143 G HA3 -0.316 3.646 3.960 0.003 0.000 0.261 143 G C 0.278 175.226 174.900 0.079 0.000 1.289 143 G CA 0.555 45.674 45.100 0.032 0.000 0.920 143 G HN 1.033 nan 8.290 nan 0.000 0.571 144 N N -0.040 118.706 118.700 0.077 0.000 2.236 144 N HA 0.339 5.081 4.740 0.003 0.000 0.196 144 N C 0.594 176.227 175.510 0.205 0.000 1.114 144 N CA 1.099 54.236 53.050 0.145 0.000 0.859 144 N CB 0.340 38.881 38.487 0.090 0.000 0.982 144 N HN 1.475 nan 8.380 nan 0.000 0.493 145 S N -1.910 113.795 115.700 0.008 0.000 2.607 145 S HA 0.460 4.931 4.470 0.003 0.000 0.273 145 S C -0.758 173.354 174.600 -0.813 0.000 1.148 145 S CA -0.943 57.029 58.200 -0.379 0.000 0.833 145 S CB 1.463 64.532 63.200 -0.217 0.000 1.130 145 S HN -0.052 nan 8.310 nan 0.000 0.470 146 V N 2.542 121.582 119.914 -1.457 0.000 2.763 146 V HA 0.524 4.645 4.120 0.003 0.000 0.306 146 V C 0.347 176.032 176.094 -0.681 0.000 1.059 146 V CA 1.227 62.769 62.300 -1.263 0.000 1.138 146 V CB 0.584 31.541 31.823 -1.443 0.000 0.940 146 V HN 1.319 nan 8.190 nan 0.000 0.489 147 T N 4.155 118.399 114.554 -0.517 0.000 2.864 147 T HA 0.377 4.728 4.350 0.003 0.000 0.289 147 T C 0.721 175.119 174.700 -0.503 0.000 1.082 147 T CA -0.208 61.640 62.100 -0.420 0.000 1.009 147 T CB 1.336 70.040 68.868 -0.273 0.000 1.234 147 T HN 0.878 nan 8.240 nan 0.000 0.526 148 W N 0.296 121.276 121.300 -0.532 0.000 2.632 148 W HA 0.188 4.849 4.660 0.002 0.000 0.248 148 W C 1.318 177.778 176.519 -0.099 0.000 1.259 148 W CA 0.467 57.553 57.345 -0.431 0.000 1.288 148 W CB -1.579 27.705 29.460 -0.294 0.000 1.136 148 W HN 0.792 nan 8.180 nan 0.000 0.640 149 A N 1.592 124.131 122.820 -0.469 0.000 1.929 149 A HA -0.173 4.149 4.320 0.003 0.000 0.216 149 A C 1.861 179.484 177.584 0.064 0.000 1.176 149 A CA 1.708 53.566 52.037 -0.298 0.000 0.628 149 A CB -0.747 18.055 19.000 -0.330 0.000 0.816 149 A HN 0.138 nan 8.150 nan 0.000 0.444 150 D N -0.592 119.868 120.400 0.100 0.000 2.117 150 D HA -0.119 4.523 4.640 0.003 0.000 0.197 150 D C 1.610 178.215 176.300 0.509 0.000 0.987 150 D CA 1.005 55.209 54.000 0.340 0.000 0.829 150 D CB -0.333 40.687 40.800 0.366 0.000 0.961 150 D HN 0.368 nan 8.370 nan 0.000 0.460 151 F N 0.618 120.689 119.950 0.203 0.000 2.075 151 F HA -0.190 4.339 4.527 0.002 0.000 0.297 151 F C 2.413 178.271 175.800 0.097 0.000 1.113 151 F CA 0.420 58.543 58.000 0.205 0.000 1.218 151 F CB -1.331 37.803 39.000 0.223 0.000 0.984 151 F HN -0.003 nan 8.300 nan 0.000 0.472 152 Y N -0.205 120.218 120.300 0.205 0.000 2.224 152 Y HA -0.272 4.280 4.550 0.002 0.000 0.289 152 Y C 2.541 178.481 175.900 0.066 0.000 1.146 152 Y CA 1.595 59.734 58.100 0.064 0.000 1.182 152 Y CB -0.800 37.685 38.460 0.042 0.000 0.983 152 Y HN 0.295 nan 8.280 nan 0.000 0.524 153 W N 1.135 122.450 121.300 0.025 0.000 2.355 153 W HA -0.217 4.444 4.660 0.002 0.000 0.309 153 W C 1.965 178.452 176.519 -0.054 0.000 1.206 153 W CA 1.979 59.296 57.345 -0.046 0.000 1.284 153 W CB -0.447 29.020 29.460 0.012 0.000 1.145 153 W HN 0.133 nan 8.180 nan 0.000 0.502 154 E N 1.242 121.255 120.200 -0.312 0.000 2.077 154 E HA -0.229 4.123 4.350 0.003 0.000 0.193 154 E C 2.174 178.544 176.600 -0.384 0.000 0.989 154 E CA 1.846 58.004 56.400 -0.403 0.000 0.800 154 E CB -0.660 29.057 29.700 0.029 0.000 0.746 154 E HN 0.451 nan 8.360 nan 0.000 0.452 155 I N 0.111 120.471 120.570 -0.350 0.000 2.202 155 I HA -0.323 3.849 4.170 0.003 0.000 0.242 155 I C 2.710 178.592 176.117 -0.392 0.000 1.091 155 I CA 0.885 61.956 61.300 -0.381 0.000 1.368 155 I CB -0.259 37.453 38.000 -0.480 0.000 1.058 155 I HN 0.197 nan 8.210 nan 0.000 0.410 156 C N 0.430 119.423 119.300 -0.512 0.000 2.453 156 C HA -0.134 4.327 4.460 0.003 0.000 0.277 156 C C 3.315 178.080 174.990 -0.375 0.000 1.262 156 C CA 1.279 60.044 59.018 -0.422 0.000 1.718 156 C CB -1.133 26.351 27.740 -0.426 0.000 2.031 156 C HN 0.644 nan 8.230 nan 0.000 0.480 157 S N 0.648 115.974 115.700 -0.623 0.000 2.382 157 S HA -0.202 4.269 4.470 0.003 0.000 0.228 157 S C 1.578 175.945 174.600 -0.389 0.000 1.027 157 S CA 2.235 60.012 58.200 -0.705 0.000 0.991 157 S CB -1.147 61.135 63.200 -1.529 0.000 0.823 157 S HN 0.610 nan 8.310 nan 0.000 0.469 158 T N 2.166 116.519 114.554 -0.336 0.000 2.665 158 T HA -0.112 4.240 4.350 0.003 0.000 0.268 158 T C 1.972 176.606 174.700 -0.109 0.000 1.035 158 T CA 2.139 64.130 62.100 -0.182 0.000 1.151 158 T CB -1.013 67.778 68.868 -0.128 0.000 0.862 158 T HN 0.615 nan 8.240 nan 0.000 0.438 159 T N 2.093 116.597 114.554 -0.082 0.000 2.812 159 T HA 0.127 4.479 4.350 0.003 0.000 0.264 159 T C 2.012 176.793 174.700 0.134 0.000 1.042 159 T CA 0.674 62.792 62.100 0.030 0.000 1.140 159 T CB -0.386 68.523 68.868 0.068 0.000 0.870 159 T HN 0.243 nan 8.240 nan 0.000 0.445 160 L N 0.633 121.901 121.223 0.074 0.000 2.127 160 L HA -0.066 4.275 4.340 0.003 0.000 0.211 160 L C 2.392 179.331 176.870 0.116 0.000 1.089 160 L CA 1.069 55.989 54.840 0.133 0.000 0.757 160 L CB -0.617 41.454 42.059 0.020 0.000 0.899 160 L HN 0.264 nan 8.230 nan 0.000 0.434 161 L N -1.061 120.169 121.223 0.010 0.000 2.201 161 L HA -0.167 4.175 4.340 0.003 0.000 0.212 161 L C 2.439 179.290 176.870 -0.031 0.000 1.105 161 L CA 0.518 55.352 54.840 -0.011 0.000 0.775 161 L CB -0.292 41.735 42.059 -0.054 0.000 0.913 161 L HN 0.078 nan 8.230 nan 0.000 0.440 162 V N -0.793 119.072 119.914 -0.081 0.000 2.343 162 V HA -0.274 3.848 4.120 0.003 0.000 0.247 162 V C 1.926 177.827 176.094 -0.321 0.000 1.051 162 V CA 1.894 64.039 62.300 -0.258 0.000 1.036 162 V CB -0.518 31.038 31.823 -0.445 0.000 0.654 162 V HN 0.303 nan 8.190 nan 0.000 0.451 163 F N -0.305 119.647 119.950 0.003 0.000 2.698 163 F HA 0.247 4.775 4.527 0.002 0.000 0.295 163 F C 1.330 177.143 175.800 0.023 0.000 1.124 163 F CA 0.492 58.502 58.000 0.016 0.000 1.426 163 F CB 0.393 39.410 39.000 0.029 0.000 1.120 163 F HN 0.001 nan 8.300 nan 0.000 0.583 164 K N 0.529 121.032 120.400 0.172 0.000 2.984 164 K HA 0.233 4.554 4.320 0.003 0.000 0.211 164 K C -2.552 174.088 176.600 0.067 0.000 1.174 164 K CA -1.356 55.002 56.287 0.118 0.000 0.978 164 K CB 0.968 33.550 32.500 0.136 0.000 1.212 164 K HN -0.207 nan 8.250 nan 0.000 0.589 165 P HA -0.147 nan 4.420 nan 0.000 0.223 165 P C 0.250 177.565 177.300 0.025 0.000 1.144 165 P CA 1.069 64.178 63.100 0.015 0.000 0.783 165 P CB 0.130 31.829 31.700 -0.002 0.000 0.771 166 D N -1.328 119.095 120.400 0.038 0.000 2.342 166 D HA -0.018 4.623 4.640 0.003 0.000 0.221 166 D C 1.538 177.877 176.300 0.066 0.000 1.101 166 D CA -0.269 53.756 54.000 0.042 0.000 0.837 166 D CB -0.939 39.880 40.800 0.033 0.000 0.938 166 D HN 0.035 nan 8.370 nan 0.000 0.508 167 L N -0.094 121.173 121.223 0.073 0.000 2.043 167 L HA -0.065 4.277 4.340 0.003 0.000 0.212 167 L C 1.551 178.513 176.870 0.153 0.000 1.075 167 L CA 1.707 56.605 54.840 0.097 0.000 0.752 167 L CB -0.086 42.016 42.059 0.072 0.000 0.891 167 L HN 0.148 nan 8.230 nan 0.000 0.432 168 L N -1.171 120.139 121.223 0.146 0.000 2.857 168 L HA 0.147 4.488 4.340 0.003 0.000 0.249 168 L C 1.160 178.117 176.870 0.146 0.000 1.172 168 L CA -0.346 54.617 54.840 0.205 0.000 0.980 168 L CB -0.250 41.921 42.059 0.186 0.000 1.299 168 L HN 0.072 nan 8.230 nan 0.000 0.535 169 D N 0.940 121.395 120.400 0.092 0.000 2.221 169 D HA -0.140 4.502 4.640 0.003 0.000 0.204 169 D C 1.180 177.473 176.300 -0.011 0.000 0.982 169 D CA 1.233 55.254 54.000 0.035 0.000 0.857 169 D CB 0.081 40.893 40.800 0.020 0.000 0.934 169 D HN 0.271 nan 8.370 nan 0.000 0.475 170 N N -0.144 118.518 118.700 -0.062 0.000 2.235 170 N HA 0.003 4.744 4.740 0.003 0.000 0.231 170 N C -0.398 174.850 175.510 -0.437 0.000 1.177 170 N CA -0.026 52.883 53.050 -0.234 0.000 0.874 170 N CB 0.571 38.884 38.487 -0.289 0.000 1.097 170 N HN 0.297 nan 8.380 nan 0.000 0.518 171 H N 0.270 119.347 119.070 0.012 0.000 2.379 171 H HA 0.204 4.761 4.556 0.002 0.000 0.229 171 H C -1.659 173.682 175.328 0.022 0.000 1.423 171 H CA -1.119 54.934 56.048 0.010 0.000 1.375 171 H CB 1.542 31.314 29.762 0.017 0.000 1.592 171 H HN 0.057 nan 8.280 nan 0.000 0.507 172 P HA -0.101 nan 4.420 nan 0.000 0.225 172 P C 1.446 178.776 177.300 0.051 0.000 1.148 172 P CA 0.699 63.832 63.100 0.054 0.000 0.779 172 P CB 0.390 32.099 31.700 0.015 0.000 0.780 173 R N -0.433 120.093 120.500 0.043 0.000 2.115 173 R HA 0.072 4.414 4.340 0.003 0.000 0.226 173 R C 2.436 178.737 176.300 0.002 0.000 1.100 173 R CA 0.848 56.949 56.100 0.002 0.000 0.980 173 R CB -0.583 29.702 30.300 -0.025 0.000 0.875 173 R HN 0.296 nan 8.270 nan 0.000 0.445 174 L N 0.085 121.335 121.223 0.045 0.000 2.179 174 L HA -0.071 4.271 4.340 0.003 0.000 0.208 174 L C 2.285 179.350 176.870 0.324 0.000 1.096 174 L CA 0.592 55.485 54.840 0.089 0.000 0.779 174 L CB -0.279 41.818 42.059 0.062 0.000 0.922 174 L HN -0.024 nan 8.230 nan 0.000 0.443 175 V N -0.420 119.626 119.914 0.221 0.000 2.358 175 V HA -0.242 3.880 4.120 0.003 0.000 0.246 175 V C 2.577 178.754 176.094 0.138 0.000 1.047 175 V CA 2.203 64.611 62.300 0.180 0.000 1.035 175 V CB -0.699 31.194 31.823 0.115 0.000 0.658 175 V HN 0.442 nan 8.190 nan 0.000 0.452 176 T N 0.738 115.343 114.554 0.085 0.000 2.665 176 T HA -0.251 4.100 4.350 0.003 0.000 0.268 176 T C 1.909 176.638 174.700 0.048 0.000 1.035 176 T CA 2.090 64.211 62.100 0.035 0.000 1.151 176 T CB -0.418 68.439 68.868 -0.018 0.000 0.862 176 T HN 0.298 nan 8.240 nan 0.000 0.438 177 L N 1.027 122.302 121.223 0.087 0.000 2.083 177 L HA -0.013 4.329 4.340 0.003 0.000 0.209 177 L C 2.455 179.511 176.870 0.310 0.000 1.083 177 L CA 1.654 56.583 54.840 0.147 0.000 0.752 177 L CB -0.449 41.687 42.059 0.128 0.000 0.899 177 L HN 0.093 nan 8.230 nan 0.000 0.433 178 R N -0.534 120.180 120.500 0.356 0.000 2.081 178 R HA -0.164 4.177 4.340 0.003 0.000 0.235 178 R C 2.270 178.671 176.300 0.168 0.000 1.131 178 R CA 1.751 57.992 56.100 0.235 0.000 0.960 178 R CB -0.266 30.110 30.300 0.127 0.000 0.856 178 R HN 0.365 nan 8.270 nan 0.000 0.436 179 K N 0.567 121.045 120.400 0.130 0.000 2.097 179 K HA -0.143 4.178 4.320 0.003 0.000 0.206 179 K C 1.993 178.663 176.600 0.116 0.000 1.049 179 K CA 1.376 57.719 56.287 0.095 0.000 0.933 179 K CB 0.027 32.563 32.500 0.060 0.000 0.717 179 K HN 0.140 nan 8.250 nan 0.000 0.442 180 K N 0.419 120.892 120.400 0.121 0.000 2.057 180 K HA -0.076 4.246 4.320 0.003 0.000 0.206 180 K C 2.103 178.915 176.600 0.353 0.000 1.050 180 K CA 1.131 57.510 56.287 0.153 0.000 0.935 180 K CB -0.103 32.343 32.500 -0.090 0.000 0.715 180 K HN -0.059 nan 8.250 nan 0.000 0.439 181 V N 2.013 122.170 119.914 0.405 0.000 2.343 181 V HA -0.244 3.877 4.120 0.003 0.000 0.247 181 V C 2.085 178.335 176.094 0.260 0.000 1.051 181 V CA 1.716 64.281 62.300 0.442 0.000 1.036 181 V CB -0.499 31.597 31.823 0.455 0.000 0.654 181 V HN 0.349 nan 8.190 nan 0.000 0.451 182 Q N -0.306 119.606 119.800 0.186 0.000 2.369 182 Q HA 0.015 4.356 4.340 0.003 0.000 0.206 182 Q C 2.139 178.198 176.000 0.099 0.000 0.963 182 Q CA 1.159 57.024 55.803 0.103 0.000 0.894 182 Q CB -0.237 28.547 28.738 0.076 0.000 0.965 182 Q HN 0.677 nan 8.270 nan 0.000 0.475 183 A N 0.603 123.509 122.820 0.143 0.000 2.123 183 A HA 0.077 4.398 4.320 0.003 0.000 0.214 183 A C 0.908 178.585 177.584 0.155 0.000 1.152 183 A CA -0.134 51.981 52.037 0.131 0.000 0.728 183 A CB -0.021 19.058 19.000 0.132 0.000 0.814 183 A HN 0.218 nan 8.150 nan 0.000 0.464 184 I N 1.057 121.751 120.570 0.205 0.000 2.664 184 I HA 0.019 4.191 4.170 0.003 0.000 0.284 184 I C -1.499 174.704 176.117 0.144 0.000 1.154 184 I CA -1.296 60.140 61.300 0.226 0.000 1.402 184 I CB 0.896 39.097 38.000 0.334 0.000 1.395 184 I HN 0.077 nan 8.210 nan 0.000 0.545 185 P HA -0.263 nan 4.420 nan 0.000 0.216 185 P C 1.450 178.789 177.300 0.065 0.000 1.154 185 P CA 1.585 64.728 63.100 0.072 0.000 0.865 185 P CB 0.232 31.965 31.700 0.055 0.000 0.789 186 A N -0.920 121.946 122.820 0.077 0.000 1.908 186 A HA -0.167 4.154 4.320 0.003 0.000 0.218 186 A C 2.334 179.953 177.584 0.059 0.000 1.181 186 A CA 1.940 54.022 52.037 0.074 0.000 0.627 186 A CB -1.637 17.409 19.000 0.077 0.000 0.818 186 A HN 0.060 nan 8.150 nan 0.000 0.445 187 V N -0.416 119.507 119.914 0.014 0.000 2.323 187 V HA -0.152 3.969 4.120 0.003 0.000 0.244 187 V C 3.039 179.081 176.094 -0.087 0.000 1.041 187 V CA 1.699 63.898 62.300 -0.168 0.000 1.025 187 V CB -1.173 30.476 31.823 -0.290 0.000 0.656 187 V HN 0.595 nan 8.190 nan 0.000 0.451 188 A N 0.512 123.322 122.820 -0.016 0.000 1.978 188 A HA -0.229 4.092 4.320 0.003 0.000 0.220 188 A C 2.033 179.610 177.584 -0.011 0.000 1.170 188 A CA 2.065 54.096 52.037 -0.010 0.000 0.636 188 A CB -0.589 18.423 19.000 0.020 0.000 0.810 188 A HN 0.606 nan 8.150 nan 0.000 0.448 189 N N -1.259 117.456 118.700 0.025 0.000 2.250 189 N HA -0.122 4.619 4.740 0.003 0.000 0.181 189 N C 1.591 177.136 175.510 0.059 0.000 1.017 189 N CA 1.046 54.118 53.050 0.036 0.000 0.866 189 N CB -0.481 38.041 38.487 0.059 0.000 0.985 189 N HN 0.838 nan 8.380 nan 0.000 0.429 190 W N 2.204 123.450 121.300 -0.089 0.000 2.355 190 W HA -0.064 4.597 4.660 0.002 0.000 0.309 190 W C 1.507 177.974 176.519 -0.087 0.000 1.206 190 W CA 0.735 58.026 57.345 -0.090 0.000 1.284 190 W CB -0.304 29.057 29.460 -0.164 0.000 1.145 190 W HN -0.072 nan 8.180 nan 0.000 0.502 191 I N 1.048 121.441 120.570 -0.297 0.000 2.623 191 I HA -0.324 3.847 4.170 0.003 0.000 0.261 191 I C 2.354 178.285 176.117 -0.309 0.000 1.204 191 I CA 1.434 62.534 61.300 -0.333 0.000 1.444 191 I CB -0.418 37.492 38.000 -0.151 0.000 1.094 191 I HN 0.028 nan 8.210 nan 0.000 0.451 192 K N 0.449 120.700 120.400 -0.249 0.000 2.141 192 K HA -0.064 4.257 4.320 0.003 0.000 0.202 192 K C 2.231 178.693 176.600 -0.229 0.000 1.045 192 K CA 0.339 56.518 56.287 -0.181 0.000 0.971 192 K CB 0.121 32.564 32.500 -0.096 0.000 0.795 192 K HN -0.091 nan 8.250 nan 0.000 0.459 193 R N 1.789 122.127 120.500 -0.270 0.000 2.115 193 R HA -0.051 4.291 4.340 0.003 0.000 0.230 193 R C 0.081 176.111 176.300 -0.450 0.000 1.111 193 R CA 0.802 56.747 56.100 -0.258 0.000 0.976 193 R CB -0.223 30.018 30.300 -0.098 0.000 0.870 193 R HN 0.105 nan 8.270 nan 0.000 0.445 194 R N 1.306 121.296 120.500 -0.851 0.000 2.590 194 R HA 0.181 4.522 4.340 0.003 0.000 0.274 194 R C -2.139 173.952 176.300 -0.349 0.000 1.061 194 R CA -1.493 54.104 56.100 -0.837 0.000 1.081 194 R CB -0.378 29.216 30.300 -1.175 0.000 0.984 194 R HN -0.045 nan 8.270 nan 0.000 0.448 195 P HA -0.101 nan 4.420 nan 0.000 0.264 195 P C -1.010 176.243 177.300 -0.078 0.000 1.193 195 P CA 0.093 63.142 63.100 -0.084 0.000 0.763 195 P CB 0.571 32.265 31.700 -0.009 0.000 0.810 196 Q N 2.581 122.340 119.800 -0.069 0.000 2.281 196 Q HA 0.259 4.600 4.340 0.003 0.000 0.267 196 Q C -0.377 175.605 176.000 -0.030 0.000 1.053 196 Q CA 0.062 55.831 55.803 -0.058 0.000 0.905 196 Q CB 0.120 28.823 28.738 -0.058 0.000 1.195 196 Q HN 0.579 nan 8.270 nan 0.000 0.398 197 T N 0.063 114.606 114.554 -0.018 0.000 2.901 197 T HA 0.302 4.654 4.350 0.003 0.000 0.293 197 T C 0.450 175.141 174.700 -0.016 0.000 1.084 197 T CA -0.969 61.130 62.100 -0.002 0.000 1.008 197 T CB 1.675 70.565 68.868 0.038 0.000 1.170 197 T HN 0.619 nan 8.240 nan 0.000 0.509 198 K N 0.080 120.465 120.400 -0.025 0.000 2.044 198 K HA 0.196 4.518 4.320 0.003 0.000 0.204 198 K C 0.455 177.036 176.600 -0.031 0.000 1.049 198 K CA 0.574 56.824 56.287 -0.061 0.000 0.945 198 K CB -0.090 32.357 32.500 -0.088 0.000 0.724 198 K HN 0.617 nan 8.250 nan 0.000 0.440 199 L N 0.000 121.239 121.223 0.027 0.000 2.949 199 L HA 0.000 4.342 4.340 0.003 0.000 0.249 199 L CA 0.000 54.893 54.840 0.088 0.000 0.813 199 L CB 0.000 42.134 42.059 0.125 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502