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 3hb7_1_A DATA FIRST_RESID -3 DATA SEQUENCE YFQGXAKHAI LVIDXLNDFV GEKAPLRCPG GETIIPDLQK IFEWVRGREG DATA SEQUENCE DDIHLVHIQE AHRKNDADFR VRPLHAVKGT WGSDFIPELY PQEDEYIVQK DATA SEQUENCE RRHSGFAHTD LDLYLKEEGI DTVVLTGVWT NVCVRSTATD ALANAYKVIT DATA SEQUENCE LSDGTASKTE EXHEYGLNDL SIFTKVXTVD QYIQAWEN 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 -3 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.607 175.900 -0.489 0.000 1.272 -3 Y CA 0.000 57.957 58.100 -0.238 0.000 1.940 -3 Y CB 0.000 38.334 38.460 -0.210 0.000 1.050 -2 F N 0.158 120.104 119.950 -0.006 0.000 2.740 -2 F HA 0.400 4.928 4.527 0.003 0.000 0.304 -2 F C 1.591 177.185 175.800 -0.343 0.000 1.098 -2 F CA 0.759 58.542 58.000 -0.362 0.000 1.258 -2 F CB -0.165 38.548 39.000 -0.478 0.000 1.061 -2 F HN 0.024 nan 8.300 nan 0.000 0.598 -1 Q N 0.888 120.689 119.800 0.001 0.000 2.173 -1 Q HA 0.714 5.056 4.340 0.003 0.000 0.186 -1 Q C 0.911 176.924 176.000 0.023 0.000 1.018 -1 Q CA -0.396 55.411 55.803 0.008 0.000 1.064 -1 Q CB -0.424 28.329 28.738 0.025 0.000 1.130 -1 Q HN 0.670 nan 8.270 nan 0.000 0.553 3 K N 1.510 122.110 120.400 0.332 0.000 2.426 3 K HA 0.652 4.974 4.320 0.003 0.000 0.254 3 K C -1.113 175.747 176.600 0.434 0.000 0.936 3 K CA -0.404 56.062 56.287 0.298 0.000 0.801 3 K CB 1.180 33.747 32.500 0.110 0.000 1.139 3 K HN 0.897 nan 8.250 nan 0.000 0.424 4 H N 0.802 119.994 119.070 0.203 0.000 2.622 4 H HA 0.616 5.174 4.556 0.003 0.000 0.363 4 H C -1.079 174.326 175.328 0.128 0.000 1.151 4 H CA -1.364 54.821 56.048 0.229 0.000 1.184 4 H CB 2.140 32.190 29.762 0.480 0.000 1.643 4 H HN 0.618 nan 8.280 nan 0.000 0.531 5 A N 3.754 126.678 122.820 0.175 0.000 2.318 5 A HA 0.442 4.764 4.320 0.003 0.000 0.317 5 A C -0.450 177.189 177.584 0.092 0.000 1.159 5 A CA -0.625 51.480 52.037 0.113 0.000 0.799 5 A CB 0.380 19.400 19.000 0.033 0.000 1.194 5 A HN 0.616 nan 8.150 nan 0.000 0.479 6 I N 3.440 124.060 120.570 0.082 0.000 2.315 6 I HA 0.232 4.404 4.170 0.003 0.000 0.291 6 I C -0.607 175.481 176.117 -0.048 0.000 1.006 6 I CA -0.121 61.193 61.300 0.024 0.000 1.265 6 I CB 1.069 39.093 38.000 0.040 0.000 1.387 6 I HN 0.498 nan 8.210 nan 0.000 0.475 7 L N 7.338 128.536 121.223 -0.040 0.000 2.282 7 L HA 0.518 4.860 4.340 0.003 0.000 0.288 7 L C -0.561 176.293 176.870 -0.027 0.000 1.033 7 L CA -0.907 53.895 54.840 -0.063 0.000 0.807 7 L CB 1.393 43.423 42.059 -0.049 0.000 1.209 7 L HN 0.262 nan 8.230 nan 0.000 0.423 8 V N 4.522 124.412 119.914 -0.039 0.000 2.334 8 V HA 0.379 4.501 4.120 0.003 0.000 0.281 8 V C 0.051 176.221 176.094 0.126 0.000 1.016 8 V CA -0.425 61.913 62.300 0.065 0.000 0.832 8 V CB 1.680 33.568 31.823 0.109 0.000 0.999 8 V HN 0.451 nan 8.190 nan 0.000 0.439 9 I N 3.996 124.643 120.570 0.128 0.000 2.330 9 I HA 0.479 4.652 4.170 0.003 0.000 0.286 9 I C 0.229 176.445 176.117 0.165 0.000 1.025 9 I CA 0.029 61.403 61.300 0.124 0.000 1.197 9 I CB 0.317 38.369 38.000 0.087 0.000 1.358 9 I HN 0.651 nan 8.210 nan 0.000 0.467 13 N N 0.316 118.719 118.700 -0.495 0.000 2.166 13 N HA -0.145 4.597 4.740 0.003 0.000 0.186 13 N C 0.821 176.028 175.510 -0.506 0.000 1.019 13 N CA 1.564 54.178 53.050 -0.726 0.000 0.856 13 N CB -0.005 37.464 38.487 -1.697 0.000 0.993 13 N HN 0.593 nan 8.380 nan 0.000 0.426 14 D N -0.303 119.784 120.400 -0.521 0.000 2.144 14 D HA -0.068 4.574 4.640 0.003 0.000 0.199 14 D C 1.322 177.492 176.300 -0.217 0.000 0.984 14 D CA 0.844 54.604 54.000 -0.401 0.000 0.834 14 D CB -0.070 40.331 40.800 -0.665 0.000 0.955 14 D HN 0.256 nan 8.370 nan 0.000 0.465 15 F N -0.398 119.566 119.950 0.024 0.000 2.622 15 F HA 0.182 4.711 4.527 0.002 0.000 0.288 15 F C 0.830 176.664 175.800 0.058 0.000 1.120 15 F CA -0.187 57.861 58.000 0.080 0.000 1.423 15 F CB 0.044 39.120 39.000 0.127 0.000 1.127 15 F HN -0.329 nan 8.300 nan 0.000 0.588 16 V N 0.221 120.235 119.914 0.167 0.000 2.417 16 V HA 0.817 4.939 4.120 0.003 0.000 0.291 16 V C 0.239 176.374 176.094 0.068 0.000 1.024 16 V CA -0.452 61.915 62.300 0.111 0.000 0.861 16 V CB 0.707 32.589 31.823 0.098 0.000 0.985 16 V HN 0.436 nan 8.190 nan 0.000 0.436 17 G N 3.208 112.046 108.800 0.063 0.000 2.428 17 G HA2 0.362 4.324 3.960 0.003 0.000 0.681 17 G HA3 0.362 4.324 3.960 0.003 0.000 0.681 17 G C 0.108 175.044 174.900 0.060 0.000 1.340 17 G CA 0.364 45.498 45.100 0.058 0.000 0.915 17 G HN 0.946 nan 8.290 nan 0.000 0.645 18 E N -0.430 119.799 120.200 0.048 0.000 2.153 18 E HA 0.126 4.478 4.350 0.003 0.000 0.194 18 E C 2.466 179.100 176.600 0.056 0.000 0.988 18 E CA 2.707 59.131 56.400 0.041 0.000 0.811 18 E CB -0.574 29.143 29.700 0.030 0.000 0.746 18 E HN 2.026 nan 8.360 nan 0.000 0.466 19 K N -0.200 120.245 120.400 0.075 0.000 2.404 19 K HA 0.737 5.059 4.320 0.003 0.000 0.194 19 K C 1.305 177.977 176.600 0.120 0.000 1.023 19 K CA 0.571 56.910 56.287 0.087 0.000 1.094 19 K CB -0.600 31.953 32.500 0.089 0.000 0.841 19 K HN 0.834 nan 8.250 nan 0.000 0.523 20 A N 1.960 124.855 122.820 0.125 0.000 2.520 20 A HA 0.430 4.752 4.320 0.003 0.000 0.245 20 A C -1.375 176.290 177.584 0.134 0.000 1.072 20 A CA -0.795 51.328 52.037 0.143 0.000 0.761 20 A CB 0.344 19.417 19.000 0.123 0.000 1.004 20 A HN 0.225 nan 8.150 nan 0.000 0.499 21 P HA -0.061 nan 4.420 nan 0.000 0.218 21 P C 0.395 177.772 177.300 0.128 0.000 1.149 21 P CA 1.137 64.308 63.100 0.119 0.000 0.817 21 P CB 0.126 31.899 31.700 0.123 0.000 0.785 22 L N -1.247 120.075 121.223 0.165 0.000 3.154 22 L HA 0.264 4.606 4.340 0.003 0.000 0.266 22 L C 0.782 177.849 176.870 0.329 0.000 1.300 22 L CA -0.702 54.293 54.840 0.258 0.000 1.028 22 L CB -0.012 42.259 42.059 0.353 0.000 1.412 22 L HN -0.116 nan 8.230 nan 0.000 0.564 23 R N 0.733 121.362 120.500 0.215 0.000 2.522 23 R HA 0.052 4.395 4.340 0.003 0.000 0.284 23 R C -0.389 176.003 176.300 0.153 0.000 1.032 23 R CA 0.009 56.219 56.100 0.184 0.000 1.049 23 R CB 0.794 31.158 30.300 0.107 0.000 0.956 23 R HN 0.332 nan 8.270 nan 0.000 0.422 24 C N 8.381 127.761 119.300 0.135 0.000 2.255 24 C HA 0.456 4.918 4.460 0.003 0.000 0.326 24 C C -1.469 173.459 174.990 -0.104 0.000 1.258 24 C CA -2.332 56.650 59.018 -0.060 0.000 1.676 24 C CB 0.932 28.623 27.740 -0.082 0.000 2.314 24 C HN 0.777 nan 8.230 nan 0.000 0.509 25 P HA 0.017 nan 4.420 nan 0.000 0.218 25 P C 1.623 178.844 177.300 -0.131 0.000 1.149 25 P CA 1.763 64.795 63.100 -0.114 0.000 0.817 25 P CB 0.066 31.692 31.700 -0.124 0.000 0.785 26 G N -0.260 108.421 108.800 -0.199 0.000 2.432 26 G HA2 -0.215 3.747 3.960 0.003 0.000 0.219 26 G HA3 -0.215 3.747 3.960 0.003 0.000 0.219 26 G C 1.770 176.588 174.900 -0.137 0.000 1.135 26 G CA 0.880 45.862 45.100 -0.197 0.000 0.767 26 G HN 0.346 nan 8.290 nan 0.000 0.550 27 G N 1.479 110.223 108.800 -0.094 0.000 2.422 27 G HA2 -0.195 3.767 3.960 0.003 0.000 0.218 27 G HA3 -0.195 3.767 3.960 0.003 0.000 0.218 27 G C 1.618 176.503 174.900 -0.026 0.000 1.146 27 G CA 1.221 46.301 45.100 -0.033 0.000 0.769 27 G HN 0.653 nan 8.290 nan 0.000 0.547 28 E N 0.686 120.870 120.200 -0.026 0.000 2.153 28 E HA -0.183 4.169 4.350 0.003 0.000 0.194 28 E C 2.349 178.927 176.600 -0.037 0.000 0.988 28 E CA 1.635 58.023 56.400 -0.020 0.000 0.811 28 E CB -0.943 28.750 29.700 -0.012 0.000 0.746 28 E HN 0.497 nan 8.360 nan 0.000 0.466 29 T N 0.602 115.121 114.554 -0.057 0.000 2.962 29 T HA -0.072 4.280 4.350 0.003 0.000 0.270 29 T C 2.007 176.666 174.700 -0.069 0.000 1.088 29 T CA 1.030 63.089 62.100 -0.068 0.000 1.127 29 T CB -0.666 68.145 68.868 -0.093 0.000 0.883 29 T HN 0.479 nan 8.240 nan 0.000 0.493 30 I N -2.553 117.978 120.570 -0.066 0.000 3.883 30 I HA 0.393 4.565 4.170 0.003 0.000 0.326 30 I C 1.826 177.909 176.117 -0.057 0.000 1.283 30 I CA -0.309 60.955 61.300 -0.060 0.000 1.161 30 I CB -0.444 37.523 38.000 -0.055 0.000 1.012 30 I HN 0.072 nan 8.210 nan 0.000 0.421 31 I N 2.451 122.988 120.570 -0.055 0.000 2.179 31 I HA -0.107 4.065 4.170 0.003 0.000 0.242 31 I C -0.217 175.849 176.117 -0.084 0.000 1.088 31 I CA 1.710 62.967 61.300 -0.072 0.000 1.357 31 I CB -1.278 36.691 38.000 -0.050 0.000 1.051 31 I HN 0.258 nan 8.210 nan 0.000 0.409 32 P HA -0.123 nan 4.420 nan 0.000 0.216 32 P C 0.754 178.028 177.300 -0.043 0.000 1.153 32 P CA 1.498 64.571 63.100 -0.045 0.000 0.848 32 P CB -0.153 31.529 31.700 -0.030 0.000 0.787 33 D N -0.398 119.978 120.400 -0.041 0.000 2.144 33 D HA -0.119 4.523 4.640 0.003 0.000 0.199 33 D C 1.967 178.250 176.300 -0.028 0.000 0.984 33 D CA 0.879 54.863 54.000 -0.026 0.000 0.834 33 D CB -0.896 39.890 40.800 -0.023 0.000 0.955 33 D HN 0.130 nan 8.370 nan 0.000 0.465 34 L N 0.354 121.531 121.223 -0.078 0.000 2.056 34 L HA -0.174 4.168 4.340 0.003 0.000 0.207 34 L C 2.453 179.159 176.870 -0.273 0.000 1.078 34 L CA 1.177 55.926 54.840 -0.151 0.000 0.749 34 L CB -0.452 41.474 42.059 -0.221 0.000 0.901 34 L HN 0.089 nan 8.230 nan 0.000 0.433 35 Q N -0.048 119.604 119.800 -0.246 0.000 2.124 35 Q HA -0.251 4.091 4.340 0.003 0.000 0.202 35 Q C 2.250 178.263 176.000 0.022 0.000 0.977 35 Q CA 1.418 57.112 55.803 -0.181 0.000 0.850 35 Q CB -0.093 28.587 28.738 -0.097 0.000 0.901 35 Q HN 0.378 nan 8.270 nan 0.000 0.429 36 K N 0.994 121.416 120.400 0.036 0.000 2.026 36 K HA -0.168 4.154 4.320 0.003 0.000 0.208 36 K C 1.999 178.717 176.600 0.197 0.000 1.048 36 K CA 1.025 57.371 56.287 0.098 0.000 0.929 36 K CB -0.149 32.381 32.500 0.050 0.000 0.713 36 K HN 0.151 nan 8.250 nan 0.000 0.439 37 I N 0.568 121.263 120.570 0.209 0.000 2.286 37 I HA -0.244 3.928 4.170 0.003 0.000 0.248 37 I C 1.909 178.321 176.117 0.492 0.000 1.115 37 I CA 1.162 62.673 61.300 0.351 0.000 1.392 37 I CB -0.032 38.141 38.000 0.288 0.000 1.065 37 I HN 0.196 nan 8.210 nan 0.000 0.418 38 F N 0.842 120.884 119.950 0.153 0.000 2.102 38 F HA -0.279 4.251 4.527 0.004 0.000 0.298 38 F C 2.906 178.777 175.800 0.118 0.000 1.105 38 F CA 1.142 59.214 58.000 0.119 0.000 1.239 38 F CB -0.715 38.340 39.000 0.092 0.000 0.991 38 F HN 0.180 nan 8.300 nan 0.000 0.474 39 E N -0.130 120.271 120.200 0.336 0.000 2.077 39 E HA -0.308 4.044 4.350 0.003 0.000 0.193 39 E C 1.539 178.268 176.600 0.214 0.000 0.989 39 E CA 1.472 58.005 56.400 0.221 0.000 0.800 39 E CB -1.705 28.104 29.700 0.181 0.000 0.746 39 E HN 0.644 nan 8.360 nan 0.000 0.452 40 W N 0.638 121.990 121.300 0.087 0.000 2.355 40 W HA -0.146 4.516 4.660 0.004 0.000 0.309 40 W C 2.196 178.729 176.519 0.024 0.000 1.206 40 W CA 2.092 59.471 57.345 0.057 0.000 1.284 40 W CB -0.327 29.181 29.460 0.080 0.000 1.145 40 W HN 0.136 nan 8.180 nan 0.000 0.502 41 V N 1.270 121.154 119.914 -0.051 0.000 2.343 41 V HA -0.283 3.839 4.120 0.003 0.000 0.247 41 V C 2.434 178.353 176.094 -0.292 0.000 1.051 41 V CA 2.345 64.441 62.300 -0.339 0.000 1.036 41 V CB -0.887 30.883 31.823 -0.089 0.000 0.654 41 V HN 0.127 nan 8.190 nan 0.000 0.451 42 R N 0.149 120.564 120.500 -0.141 0.000 2.096 42 R HA -0.089 4.253 4.340 0.003 0.000 0.235 42 R C 2.421 178.641 176.300 -0.134 0.000 1.127 42 R CA 1.381 57.409 56.100 -0.119 0.000 0.968 42 R CB -0.771 29.504 30.300 -0.042 0.000 0.861 42 R HN 0.592 nan 8.270 nan 0.000 0.440 43 G N 0.644 109.362 108.800 -0.136 0.000 2.432 43 G HA2 -0.197 3.765 3.960 0.003 0.000 0.219 43 G HA3 -0.197 3.765 3.960 0.003 0.000 0.219 43 G C 0.589 175.365 174.900 -0.208 0.000 1.135 43 G CA -0.049 44.971 45.100 -0.133 0.000 0.767 43 G HN 0.167 nan 8.290 nan 0.000 0.550 44 R N 1.015 121.302 120.500 -0.356 0.000 2.590 44 R HA 0.428 4.770 4.340 0.003 0.000 0.274 44 R C 0.359 176.501 176.300 -0.262 0.000 1.061 44 R CA 0.329 56.191 56.100 -0.397 0.000 1.081 44 R CB 0.247 30.152 30.300 -0.657 0.000 0.984 44 R HN 0.322 nan 8.270 nan 0.000 0.448 45 E N 1.284 121.361 120.200 -0.204 0.000 2.316 45 E HA 0.427 4.779 4.350 0.003 0.000 0.275 45 E C 0.624 177.134 176.600 -0.150 0.000 1.029 45 E CA 0.009 56.324 56.400 -0.142 0.000 0.871 45 E CB 0.704 30.349 29.700 -0.093 0.000 1.022 45 E HN 0.907 nan 8.360 nan 0.000 0.418 46 G N 1.521 110.247 108.800 -0.123 0.000 2.660 46 G HA2 0.068 4.030 3.960 0.003 0.000 0.215 46 G HA3 0.068 4.030 3.960 0.003 0.000 0.215 46 G C -0.282 174.536 174.900 -0.138 0.000 1.345 46 G CA 0.406 45.441 45.100 -0.108 0.000 0.877 46 G HN 1.758 nan 8.290 nan 0.000 0.549 47 D N -1.890 118.451 120.400 -0.099 0.000 2.656 47 D HA 0.499 5.141 4.640 0.003 0.000 0.303 47 D C 0.036 176.345 176.300 0.014 0.000 1.199 47 D CA -0.343 53.605 54.000 -0.086 0.000 0.797 47 D CB 1.047 41.776 40.800 -0.117 0.000 1.170 47 D HN 0.208 nan 8.370 nan 0.000 0.509 48 D N 0.465 120.806 120.400 -0.097 0.000 2.348 48 D HA 0.144 4.787 4.640 0.003 0.000 0.211 48 D C 0.291 176.539 176.300 -0.087 0.000 0.998 48 D CA 0.462 54.415 54.000 -0.077 0.000 0.873 48 D CB 0.935 41.633 40.800 -0.170 0.000 0.925 48 D HN 0.468 nan 8.370 nan 0.000 0.524 49 I N 0.336 120.829 120.570 -0.127 0.000 2.466 49 I HA 0.199 4.371 4.170 0.003 0.000 0.289 49 I C -0.141 176.053 176.117 0.129 0.000 1.026 49 I CA -0.583 60.709 61.300 -0.013 0.000 1.078 49 I CB 2.248 40.113 38.000 -0.225 0.000 1.249 49 I HN -0.188 nan 8.210 nan 0.000 0.429 50 H N 5.950 125.016 119.070 -0.006 0.000 2.492 50 H HA 0.549 5.107 4.556 0.003 0.000 0.345 50 H C -0.902 174.400 175.328 -0.044 0.000 1.136 50 H CA -0.949 55.095 56.048 -0.006 0.000 1.202 50 H CB 2.577 32.390 29.762 0.084 0.000 1.524 50 H HN 0.288 nan 8.280 nan 0.000 0.506 51 L N 3.369 124.569 121.223 -0.038 0.000 2.289 51 L HA 0.323 4.665 4.340 0.003 0.000 0.285 51 L C -0.614 176.110 176.870 -0.244 0.000 1.049 51 L CA -0.805 53.901 54.840 -0.223 0.000 0.804 51 L CB 1.397 43.200 42.059 -0.427 0.000 1.195 51 L HN 0.275 nan 8.230 nan 0.000 0.428 52 V N 2.487 122.212 119.914 -0.315 0.000 2.487 52 V HA 0.376 4.499 4.120 0.003 0.000 0.298 52 V C -0.432 175.423 176.094 -0.400 0.000 1.028 52 V CA -0.789 61.346 62.300 -0.275 0.000 0.860 52 V CB 1.542 33.272 31.823 -0.154 0.000 0.991 52 V HN 0.591 nan 8.190 nan 0.000 0.427 53 H N 5.155 124.100 119.070 -0.208 0.000 2.504 53 H HA 0.572 5.130 4.556 0.003 0.000 0.322 53 H C -0.791 174.534 175.328 -0.004 0.000 1.055 53 H CA -0.330 55.599 56.048 -0.198 0.000 1.231 53 H CB 2.216 31.603 29.762 -0.624 0.000 1.417 53 H HN 0.484 nan 8.280 nan 0.000 0.472 54 I N 3.933 124.634 120.570 0.219 0.000 2.362 54 I HA 0.143 4.315 4.170 0.003 0.000 0.289 54 I C -0.168 176.076 176.117 0.212 0.000 0.994 54 I CA -0.623 60.771 61.300 0.157 0.000 1.158 54 I CB 1.574 39.596 38.000 0.037 0.000 1.315 54 I HN 0.499 nan 8.210 nan 0.000 0.451 55 Q N 4.986 124.835 119.800 0.083 0.000 2.340 55 Q HA 0.453 4.796 4.340 0.003 0.000 0.268 55 Q C -0.720 175.225 176.000 -0.091 0.000 1.031 55 Q CA -0.903 54.838 55.803 -0.104 0.000 0.804 55 Q CB 2.432 30.880 28.738 -0.483 0.000 1.286 55 Q HN 0.556 nan 8.270 nan 0.000 0.448 56 E N 2.125 122.306 120.200 -0.033 0.000 2.417 56 E HA 0.240 4.592 4.350 0.003 0.000 0.261 56 E C -1.039 175.500 176.600 -0.102 0.000 1.000 56 E CA 0.120 56.494 56.400 -0.043 0.000 0.919 56 E CB 0.456 30.245 29.700 0.148 0.000 0.955 56 E HN 0.685 nan 8.360 nan 0.000 0.455 57 A N 6.377 129.091 122.820 -0.176 0.000 3.082 57 A HA 0.200 4.522 4.320 0.003 0.000 0.328 57 A C -0.998 176.488 177.584 -0.163 0.000 1.089 57 A CA -0.663 51.292 52.037 -0.137 0.000 0.802 57 A CB 0.250 19.175 19.000 -0.124 0.000 1.138 57 A HN 0.745 nan 8.150 nan 0.000 0.474 58 H N 1.725 120.715 119.070 -0.132 0.000 2.771 58 H HA 0.135 4.693 4.556 0.004 0.000 0.364 58 H C 0.507 175.781 175.328 -0.090 0.000 1.133 58 H CA 0.455 56.386 56.048 -0.195 0.000 1.423 58 H CB 0.851 30.320 29.762 -0.488 0.000 1.425 58 H HN 0.677 nan 8.280 nan 0.000 0.606 59 R N 0.529 121.060 120.500 0.051 0.000 2.543 59 R HA 0.309 4.651 4.340 0.003 0.000 0.277 59 R C 0.190 176.527 176.300 0.063 0.000 1.074 59 R CA -0.659 55.462 56.100 0.035 0.000 1.076 59 R CB -0.018 30.288 30.300 0.010 0.000 0.993 59 R HN 0.507 nan 8.270 nan 0.000 0.459 60 K N 2.572 122.998 120.400 0.043 0.000 2.447 60 K HA -0.011 4.311 4.320 0.003 0.000 0.281 60 K C -0.245 176.374 176.600 0.031 0.000 1.031 60 K CA 0.020 56.333 56.287 0.044 0.000 1.019 60 K CB -0.101 32.416 32.500 0.028 0.000 0.918 60 K HN 0.902 nan 8.250 nan 0.000 0.476 61 N N 2.179 120.899 118.700 0.032 0.000 2.531 61 N HA 0.102 4.844 4.740 0.003 0.000 0.268 61 N C -0.755 174.749 175.510 -0.010 0.000 1.023 61 N CA -0.635 52.420 53.050 0.008 0.000 0.896 61 N CB 1.225 39.717 38.487 0.009 0.000 1.233 61 N HN 0.569 nan 8.380 nan 0.000 0.512 62 D N 2.329 122.722 120.400 -0.013 0.000 2.310 62 D HA -0.052 4.590 4.640 0.003 0.000 0.212 62 D C 0.713 176.989 176.300 -0.040 0.000 0.965 62 D CA 0.538 54.528 54.000 -0.016 0.000 0.879 62 D CB 0.247 41.043 40.800 -0.006 0.000 0.921 62 D HN 0.559 nan 8.370 nan 0.000 0.510 63 A N 1.278 124.060 122.820 -0.063 0.000 3.091 63 A HA 0.225 4.547 4.320 0.003 0.000 0.264 63 A C -0.395 177.061 177.584 -0.214 0.000 1.673 63 A CA -0.230 51.739 52.037 -0.114 0.000 1.362 63 A CB -0.303 18.637 19.000 -0.099 0.000 1.137 63 A HN -0.082 nan 8.150 nan 0.000 0.617 64 D N -0.667 119.604 120.400 -0.214 0.000 2.947 64 D HA 0.488 5.130 4.640 0.003 0.000 0.224 64 D C 0.217 176.402 176.300 -0.192 0.000 1.230 64 D CA -0.585 53.248 54.000 -0.279 0.000 0.871 64 D CB 0.645 41.362 40.800 -0.138 0.000 1.671 64 D HN -0.003 nan 8.370 nan 0.000 0.507 65 F N 1.625 121.568 119.950 -0.010 0.000 2.186 65 F HA 0.025 4.554 4.527 0.003 0.000 0.299 65 F C 1.501 177.294 175.800 -0.013 0.000 1.090 65 F CA 0.754 58.748 58.000 -0.010 0.000 1.307 65 F CB -0.614 38.381 39.000 -0.008 0.000 1.019 65 F HN 0.190 nan 8.300 nan 0.000 0.489 66 R N 0.498 121.076 120.500 0.130 0.000 2.679 66 R HA 0.222 4.564 4.340 0.003 0.000 0.269 66 R C 1.092 177.412 176.300 0.033 0.000 1.076 66 R CA -0.141 55.998 56.100 0.064 0.000 1.160 66 R CB 0.474 30.790 30.300 0.025 0.000 1.054 66 R HN -0.038 nan 8.270 nan 0.000 0.507 67 V N 0.702 120.631 119.914 0.025 0.000 2.343 67 V HA -0.212 3.910 4.120 0.003 0.000 0.247 67 V C 1.080 177.175 176.094 0.002 0.000 1.051 67 V CA 1.903 64.212 62.300 0.015 0.000 1.036 67 V CB -0.987 30.844 31.823 0.014 0.000 0.654 67 V HN 0.853 nan 8.190 nan 0.000 0.451 68 R N 0.453 120.947 120.500 -0.010 0.000 2.698 68 R HA 0.568 4.910 4.340 0.003 0.000 0.275 68 R C -3.172 173.083 176.300 -0.075 0.000 1.001 68 R CA -1.743 54.340 56.100 -0.029 0.000 0.896 68 R CB 1.487 31.781 30.300 -0.010 0.000 1.218 68 R HN -0.033 nan 8.270 nan 0.000 0.462 69 P HA 0.102 nan 4.420 nan 0.000 0.275 69 P C -0.280 176.836 177.300 -0.307 0.000 1.266 69 P CA -0.604 62.301 63.100 -0.325 0.000 0.793 69 P CB 0.611 31.949 31.700 -0.603 0.000 1.074 70 L N 0.794 121.786 121.223 -0.386 0.000 2.912 70 L HA 0.221 4.563 4.340 0.003 0.000 0.240 70 L C 0.276 177.113 176.870 -0.056 0.000 1.262 70 L CA 0.284 55.035 54.840 -0.149 0.000 1.058 70 L CB -2.240 39.778 42.059 -0.067 0.000 1.383 70 L HN 0.547 nan 8.230 nan 0.000 0.512 71 H N -3.300 115.783 119.070 0.023 0.000 2.990 71 H HA 0.802 5.360 4.556 0.004 0.000 0.343 71 H C -0.541 174.836 175.328 0.083 0.000 1.270 71 H CA -1.273 54.828 56.048 0.089 0.000 1.118 71 H CB 0.526 30.219 29.762 -0.116 0.000 1.861 71 H HN -0.089 nan 8.280 nan 0.000 0.544 72 A N 1.188 124.239 122.820 0.385 0.000 2.409 72 A HA 0.541 4.863 4.320 0.003 0.000 0.262 72 A C -0.421 177.290 177.584 0.211 0.000 1.113 72 A CA -0.442 51.678 52.037 0.138 0.000 0.790 72 A CB -0.133 18.827 19.000 -0.067 0.000 1.046 72 A HN 0.481 nan 8.150 nan 0.000 0.496 73 V N 3.888 123.880 119.914 0.129 0.000 2.483 73 V HA 0.244 4.366 4.120 0.003 0.000 0.295 73 V C 0.660 176.778 176.094 0.039 0.000 1.035 73 V CA -0.855 61.518 62.300 0.122 0.000 0.896 73 V CB 1.555 33.450 31.823 0.121 0.000 0.986 73 V HN 0.985 nan 8.190 nan 0.000 0.447 74 K N 2.786 123.200 120.400 0.023 0.000 2.448 74 K HA 0.289 4.611 4.320 0.003 0.000 0.278 74 K C 1.167 177.765 176.600 -0.003 0.000 1.009 74 K CA 1.117 57.394 56.287 -0.016 0.000 0.995 74 K CB 0.212 32.699 32.500 -0.023 0.000 0.917 74 K HN 1.120 nan 8.250 nan 0.000 0.481 75 G N 2.307 111.098 108.800 -0.015 0.000 2.199 75 G HA2 -0.295 3.667 3.960 0.003 0.000 0.254 75 G HA3 -0.295 3.667 3.960 0.003 0.000 0.254 75 G C 0.221 175.137 174.900 0.026 0.000 0.982 75 G CA 0.608 45.711 45.100 0.005 0.000 0.632 75 G HN 0.874 nan 8.290 nan 0.000 0.529 76 T N -3.553 111.017 114.554 0.028 0.000 2.862 76 T HA 0.448 4.800 4.350 0.003 0.000 0.276 76 T C 0.982 175.740 174.700 0.097 0.000 0.974 76 T CA 0.360 62.505 62.100 0.075 0.000 0.966 76 T CB 1.689 70.607 68.868 0.082 0.000 1.072 76 T HN 0.706 nan 8.240 nan 0.000 0.538 77 W N 1.329 122.609 121.300 -0.035 0.000 2.358 77 W HA 0.104 4.765 4.660 0.002 0.000 0.303 77 W C 2.241 178.722 176.519 -0.065 0.000 1.208 77 W CA 1.718 59.043 57.345 -0.033 0.000 1.274 77 W CB -0.867 28.579 29.460 -0.024 0.000 1.138 77 W HN 0.887 nan 8.180 nan 0.000 0.515 78 G N -0.646 108.179 108.800 0.042 0.000 2.422 78 G HA2 -0.325 3.637 3.960 0.003 0.000 0.218 78 G HA3 -0.325 3.637 3.960 0.003 0.000 0.218 78 G C 1.585 176.251 174.900 -0.389 0.000 1.146 78 G CA 1.207 46.170 45.100 -0.228 0.000 0.769 78 G HN 0.320 nan 8.290 nan 0.000 0.547 79 S N -0.220 115.321 115.700 -0.265 0.000 2.423 79 S HA -0.024 4.448 4.470 0.003 0.000 0.231 79 S C 0.957 175.295 174.600 -0.436 0.000 1.014 79 S CA 0.307 58.328 58.200 -0.300 0.000 0.965 79 S CB -0.325 62.769 63.200 -0.178 0.000 0.785 79 S HN 0.404 nan 8.310 nan 0.000 0.495 80 D N 0.125 120.289 120.400 -0.394 0.000 2.399 80 D HA 0.184 4.826 4.640 0.003 0.000 0.241 80 D C -0.379 175.667 176.300 -0.423 0.000 1.133 80 D CA -0.078 53.700 54.000 -0.369 0.000 0.890 80 D CB 0.258 40.959 40.800 -0.165 0.000 1.201 80 D HN 0.094 nan 8.370 nan 0.000 0.432 81 F N 2.114 121.976 119.950 -0.147 0.000 2.563 81 F HA 0.115 4.644 4.527 0.003 0.000 0.363 81 F C 1.144 176.952 175.800 0.013 0.000 1.123 81 F CA -0.624 57.300 58.000 -0.125 0.000 1.307 81 F CB -0.091 38.718 39.000 -0.318 0.000 1.115 81 F HN 0.211 nan 8.300 nan 0.000 0.592 82 I N 1.794 122.459 120.570 0.158 0.000 2.754 82 I HA 0.143 4.315 4.170 0.003 0.000 0.285 82 I C -2.034 174.221 176.117 0.230 0.000 1.166 82 I CA -1.629 59.737 61.300 0.109 0.000 1.417 82 I CB 0.462 38.494 38.000 0.053 0.000 1.382 82 I HN 0.335 nan 8.210 nan 0.000 0.588 83 P HA -0.120 nan 4.420 nan 0.000 0.218 83 P C 1.055 178.435 177.300 0.134 0.000 1.149 83 P CA 1.403 64.581 63.100 0.130 0.000 0.817 83 P CB 0.154 31.885 31.700 0.052 0.000 0.785 84 E N -0.756 119.500 120.200 0.094 0.000 2.110 84 E HA -0.080 4.272 4.350 0.003 0.000 0.193 84 E C 1.034 177.661 176.600 0.044 0.000 0.988 84 E CA 0.943 57.374 56.400 0.051 0.000 0.804 84 E CB -0.565 29.142 29.700 0.011 0.000 0.745 84 E HN 0.265 nan 8.360 nan 0.000 0.458 85 L N 0.194 121.470 121.223 0.088 0.000 3.209 85 L HA 0.270 4.612 4.340 0.003 0.000 0.279 85 L C -0.483 176.563 176.870 0.293 0.000 1.301 85 L CA -0.639 54.255 54.840 0.090 0.000 1.004 85 L CB 0.182 42.203 42.059 -0.064 0.000 1.402 85 L HN 0.078 nan 8.230 nan 0.000 0.577 86 Y N 2.001 122.370 120.300 0.116 0.000 2.397 86 Y HA 0.155 4.706 4.550 0.003 0.000 0.335 86 Y C -1.800 173.994 175.900 -0.177 0.000 1.213 86 Y CA -1.176 56.911 58.100 -0.021 0.000 1.391 86 Y CB 0.706 39.167 38.460 0.002 0.000 1.293 86 Y HN 0.052 nan 8.280 nan 0.000 0.557 87 P HA 0.109 nan 4.420 nan 0.000 0.272 87 P C -1.249 175.884 177.300 -0.279 0.000 1.230 87 P CA -0.113 62.436 63.100 -0.919 0.000 0.788 87 P CB 0.617 31.550 31.700 -1.279 0.000 0.949 88 Q N 0.010 119.691 119.800 -0.197 0.000 2.378 88 Q HA 0.393 4.735 4.340 0.003 0.000 0.276 88 Q C 1.628 177.583 176.000 -0.075 0.000 1.083 88 Q CA -0.519 55.244 55.803 -0.066 0.000 0.856 88 Q CB 1.148 29.862 28.738 -0.039 0.000 1.383 88 Q HN 0.431 nan 8.270 nan 0.000 0.458 89 E N 0.354 120.532 120.200 -0.036 0.000 2.085 89 E HA -0.217 4.135 4.350 0.003 0.000 0.194 89 E C 1.337 177.920 176.600 -0.029 0.000 0.994 89 E CA 2.140 58.525 56.400 -0.027 0.000 0.801 89 E CB -1.255 28.439 29.700 -0.011 0.000 0.743 89 E HN 0.861 nan 8.360 nan 0.000 0.453 90 D N 0.367 120.747 120.400 -0.033 0.000 2.349 90 D HA 0.174 4.816 4.640 0.003 0.000 0.224 90 D C 0.790 177.086 176.300 -0.007 0.000 1.029 90 D CA 0.388 54.376 54.000 -0.020 0.000 0.879 90 D CB -0.182 40.594 40.800 -0.040 0.000 0.906 90 D HN 0.624 nan 8.370 nan 0.000 0.528 91 E N -0.430 119.753 120.200 -0.029 0.000 2.229 91 E HA 0.349 4.701 4.350 0.003 0.000 0.283 91 E C -0.865 175.750 176.600 0.026 0.000 1.030 91 E CA -0.688 55.711 56.400 -0.003 0.000 0.836 91 E CB 1.000 30.703 29.700 0.006 0.000 1.068 91 E HN 0.467 nan 8.360 nan 0.000 0.401 92 Y N 3.357 123.581 120.300 -0.127 0.000 2.610 92 Y HA 0.087 4.639 4.550 0.004 0.000 0.332 92 Y C -0.177 175.614 175.900 -0.181 0.000 1.201 92 Y CA 0.338 58.296 58.100 -0.236 0.000 1.465 92 Y CB 0.347 38.425 38.460 -0.637 0.000 1.283 92 Y HN 0.386 nan 8.280 nan 0.000 0.563 93 I N 5.733 125.923 120.570 -0.634 0.000 2.465 93 I HA 0.360 4.532 4.170 0.003 0.000 0.291 93 I C -1.181 174.646 176.117 -0.483 0.000 1.014 93 I CA -1.051 60.020 61.300 -0.381 0.000 1.093 93 I CB 1.753 39.614 38.000 -0.231 0.000 1.267 93 I HN 0.163 nan 8.210 nan 0.000 0.431 94 V N 5.589 125.372 119.914 -0.218 0.000 2.495 94 V HA 0.341 4.463 4.120 0.003 0.000 0.298 94 V C -0.363 175.686 176.094 -0.075 0.000 1.031 94 V CA -0.641 61.562 62.300 -0.162 0.000 0.871 94 V CB 1.756 33.509 31.823 -0.117 0.000 0.988 94 V HN 0.696 nan 8.190 nan 0.000 0.432 95 Q N 3.990 123.738 119.800 -0.086 0.000 2.257 95 Q HA 0.588 4.930 4.340 0.003 0.000 0.255 95 Q C -0.471 175.482 176.000 -0.079 0.000 0.920 95 Q CA -0.514 55.241 55.803 -0.080 0.000 0.927 95 Q CB 1.786 30.473 28.738 -0.084 0.000 1.229 95 Q HN 0.797 nan 8.270 nan 0.000 0.433 96 K N 0.846 121.187 120.400 -0.098 0.000 2.426 96 K HA 0.577 4.899 4.320 0.003 0.000 0.251 96 K C -0.287 176.185 176.600 -0.214 0.000 0.941 96 K CA -0.946 55.277 56.287 -0.106 0.000 0.808 96 K CB 1.917 34.373 32.500 -0.073 0.000 1.265 96 K HN 0.367 nan 8.250 nan 0.000 0.432 97 R N 0.395 120.759 120.500 -0.227 0.000 2.437 97 R HA 0.241 4.583 4.340 0.003 0.000 0.257 97 R C 0.137 176.226 176.300 -0.352 0.000 0.927 97 R CA -0.389 55.453 56.100 -0.431 0.000 1.078 97 R CB 0.501 30.644 30.300 -0.261 0.000 1.161 97 R HN 0.386 nan 8.270 nan 0.000 0.529 98 R N -1.075 119.321 120.500 -0.173 0.000 3.018 98 R HA 0.301 4.643 4.340 0.003 0.000 0.243 98 R C 0.751 177.003 176.300 -0.081 0.000 1.315 98 R CA -0.750 55.268 56.100 -0.136 0.000 1.039 98 R CB 0.142 30.415 30.300 -0.045 0.000 1.315 98 R HN 0.053 nan 8.270 nan 0.000 0.492 99 H N -0.393 118.667 119.070 -0.016 0.000 2.321 99 H HA -0.030 4.528 4.556 0.004 0.000 0.300 99 H C 0.644 175.966 175.328 -0.011 0.000 1.087 99 H CA 1.471 57.501 56.048 -0.029 0.000 1.319 99 H CB 0.158 29.905 29.762 -0.024 0.000 1.379 99 H HN 0.290 nan 8.280 nan 0.000 0.501 100 S N 0.069 115.862 115.700 0.154 0.000 2.565 100 S HA 0.132 4.604 4.470 0.003 0.000 0.276 100 S C 1.674 176.321 174.600 0.079 0.000 1.326 100 S CA -0.226 58.053 58.200 0.133 0.000 1.045 100 S CB 1.281 64.580 63.200 0.165 0.000 0.918 100 S HN 0.465 nan 8.310 nan 0.000 0.505 101 G N 3.204 112.032 108.800 0.046 0.000 2.448 101 G HA2 -0.122 3.840 3.960 0.003 0.000 0.219 101 G HA3 -0.122 3.840 3.960 0.003 0.000 0.219 101 G C 0.876 175.675 174.900 -0.167 0.000 1.127 101 G CA 0.566 45.610 45.100 -0.093 0.000 0.766 101 G HN 0.742 nan 8.290 nan 0.000 0.552 102 F N 1.645 121.601 119.950 0.011 0.000 2.259 102 F HA 0.310 4.839 4.527 0.003 0.000 0.298 102 F C 2.104 177.879 175.800 -0.042 0.000 1.088 102 F CA 0.139 58.141 58.000 0.004 0.000 1.358 102 F CB -0.087 38.923 39.000 0.017 0.000 1.040 102 F HN 0.116 nan 8.300 nan 0.000 0.505 103 A N -0.526 122.336 122.820 0.069 0.000 2.396 103 A HA 0.274 4.597 4.320 0.003 0.000 0.279 103 A C -0.103 177.396 177.584 -0.140 0.000 1.165 103 A CA -0.175 51.775 52.037 -0.145 0.000 0.824 103 A CB -1.117 17.773 19.000 -0.184 0.000 1.100 103 A HN 0.701 nan 8.150 nan 0.000 0.516 104 H N 0.364 119.464 119.070 0.049 0.000 2.862 104 H HA -0.186 4.372 4.556 0.003 0.000 0.290 104 H C 0.613 175.954 175.328 0.022 0.000 1.211 104 H CA 1.262 57.326 56.048 0.026 0.000 1.140 104 H CB -2.119 27.642 29.762 -0.001 0.000 1.341 104 H HN 1.023 nan 8.280 nan 0.000 0.392 105 T N -3.043 111.571 114.554 0.100 0.000 2.883 105 T HA 0.326 4.678 4.350 0.003 0.000 0.284 105 T C 0.847 175.601 174.700 0.091 0.000 1.041 105 T CA -0.357 61.786 62.100 0.071 0.000 1.007 105 T CB 2.193 71.071 68.868 0.017 0.000 1.220 105 T HN 0.200 nan 8.240 nan 0.000 0.552 106 D N 0.100 120.556 120.400 0.093 0.000 2.358 106 D HA 0.041 4.683 4.640 0.003 0.000 0.224 106 D C 1.518 177.909 176.300 0.151 0.000 1.123 106 D CA -0.345 53.734 54.000 0.132 0.000 0.833 106 D CB -0.009 40.885 40.800 0.156 0.000 0.946 106 D HN 0.318 nan 8.370 nan 0.000 0.505 107 L N 1.157 122.423 121.223 0.072 0.000 2.046 107 L HA -0.109 4.233 4.340 0.003 0.000 0.208 107 L C 1.731 178.671 176.870 0.116 0.000 1.077 107 L CA 1.921 56.754 54.840 -0.012 0.000 0.747 107 L CB -0.751 41.069 42.059 -0.398 0.000 0.896 107 L HN -0.069 nan 8.230 nan 0.000 0.432 108 D N -0.975 119.587 120.400 0.271 0.000 2.117 108 D HA -0.234 4.408 4.640 0.003 0.000 0.197 108 D C 2.146 178.598 176.300 0.254 0.000 0.987 108 D CA 1.451 55.700 54.000 0.416 0.000 0.829 108 D CB -0.177 40.873 40.800 0.417 0.000 0.961 108 D HN 0.302 nan 8.370 nan 0.000 0.460 109 L N -0.290 121.042 121.223 0.182 0.000 2.046 109 L HA -0.136 4.206 4.340 0.003 0.000 0.208 109 L C 2.128 179.045 176.870 0.079 0.000 1.077 109 L CA 1.665 56.576 54.840 0.118 0.000 0.747 109 L CB -1.174 40.946 42.059 0.102 0.000 0.896 109 L HN 0.194 nan 8.230 nan 0.000 0.432 110 Y N -0.859 119.416 120.300 -0.041 0.000 2.145 110 Y HA -0.249 4.303 4.550 0.004 0.000 0.286 110 Y C 2.168 178.000 175.900 -0.114 0.000 1.145 110 Y CA 1.777 59.775 58.100 -0.170 0.000 1.148 110 Y CB -0.229 38.054 38.460 -0.295 0.000 0.981 110 Y HN 0.178 nan 8.280 nan 0.000 0.507 111 L N 0.788 122.010 121.223 -0.002 0.000 2.046 111 L HA -0.193 4.149 4.340 0.003 0.000 0.208 111 L C 2.291 179.149 176.870 -0.020 0.000 1.077 111 L CA 1.730 56.536 54.840 -0.057 0.000 0.747 111 L CB -1.202 40.869 42.059 0.020 0.000 0.896 111 L HN 0.190 nan 8.230 nan 0.000 0.432 112 K N -0.485 119.953 120.400 0.064 0.000 2.057 112 K HA -0.176 4.146 4.320 0.003 0.000 0.207 112 K C 2.001 178.563 176.600 -0.064 0.000 1.049 112 K CA 1.444 57.751 56.287 0.033 0.000 0.931 112 K CB -0.103 32.425 32.500 0.046 0.000 0.714 112 K HN 0.358 nan 8.250 nan 0.000 0.440 113 E N 0.456 120.580 120.200 -0.126 0.000 2.110 113 E HA -0.160 4.192 4.350 0.003 0.000 0.193 113 E C 1.462 177.939 176.600 -0.205 0.000 0.988 113 E CA 0.870 57.177 56.400 -0.156 0.000 0.804 113 E CB 0.152 29.742 29.700 -0.184 0.000 0.745 113 E HN 0.209 nan 8.360 nan 0.000 0.458 114 E N -0.490 119.509 120.200 -0.335 0.000 2.489 114 E HA 0.033 4.386 4.350 0.003 0.000 0.193 114 E C 0.886 177.351 176.600 -0.225 0.000 1.057 114 E CA 0.518 56.709 56.400 -0.347 0.000 0.866 114 E CB 0.580 29.891 29.700 -0.649 0.000 0.916 114 E HN 0.346 nan 8.360 nan 0.000 0.500 115 G N 2.109 110.825 108.800 -0.141 0.000 2.249 115 G HA2 -0.307 3.655 3.960 0.003 0.000 0.273 115 G HA3 -0.307 3.655 3.960 0.003 0.000 0.273 115 G C 0.210 175.089 174.900 -0.035 0.000 1.036 115 G CA 0.233 45.294 45.100 -0.064 0.000 0.824 115 G HN 0.261 nan 8.290 nan 0.000 0.504 116 I N 0.553 121.098 120.570 -0.041 0.000 2.441 116 I HA 0.318 4.490 4.170 0.003 0.000 0.287 116 I C 1.182 177.391 176.117 0.152 0.000 1.049 116 I CA 0.147 61.447 61.300 -0.001 0.000 1.381 116 I CB 1.187 39.121 38.000 -0.111 0.000 1.409 116 I HN 0.341 nan 8.210 nan 0.000 0.523 117 D N 1.464 121.947 120.400 0.138 0.000 2.423 117 D HA 0.058 4.700 4.640 0.003 0.000 0.208 117 D C 0.003 176.389 176.300 0.144 0.000 1.068 117 D CA 0.078 54.177 54.000 0.165 0.000 0.860 117 D CB 0.389 41.232 40.800 0.071 0.000 0.992 117 D HN 0.334 nan 8.370 nan 0.000 0.504 118 T N 0.750 115.319 114.554 0.025 0.000 2.848 118 T HA 0.538 4.890 4.350 0.003 0.000 0.285 118 T C -0.548 174.079 174.700 -0.120 0.000 0.995 118 T CA -0.874 61.152 62.100 -0.124 0.000 0.970 118 T CB 2.287 70.837 68.868 -0.532 0.000 0.976 118 T HN 0.105 nan 8.240 nan 0.000 0.441 119 V N 1.266 121.146 119.914 -0.057 0.000 2.483 119 V HA 0.924 5.046 4.120 0.003 0.000 0.295 119 V C -0.097 175.997 176.094 -0.001 0.000 1.035 119 V CA -0.892 61.387 62.300 -0.034 0.000 0.896 119 V CB 1.439 33.252 31.823 -0.017 0.000 0.986 119 V HN 0.726 nan 8.190 nan 0.000 0.447 120 V N 6.309 126.225 119.914 0.004 0.000 2.487 120 V HA 0.654 4.776 4.120 0.003 0.000 0.298 120 V C -1.014 175.067 176.094 -0.022 0.000 1.028 120 V CA -0.595 61.693 62.300 -0.021 0.000 0.860 120 V CB 1.435 33.203 31.823 -0.091 0.000 0.991 120 V HN 0.846 nan 8.190 nan 0.000 0.427 121 L N 6.610 127.827 121.223 -0.010 0.000 2.275 121 L HA 0.776 5.118 4.340 0.003 0.000 0.288 121 L C 0.576 177.452 176.870 0.010 0.000 1.046 121 L CA 0.443 55.291 54.840 0.013 0.000 0.805 121 L CB 1.248 43.327 42.059 0.033 0.000 1.193 121 L HN 1.041 nan 8.230 nan 0.000 0.426 122 T N -0.305 114.267 114.554 0.030 0.000 2.906 122 T HA 0.962 5.314 4.350 0.003 0.000 0.295 122 T C -0.067 174.676 174.700 0.071 0.000 1.061 122 T CA -0.109 62.019 62.100 0.047 0.000 1.000 122 T CB 2.370 71.272 68.868 0.055 0.000 1.103 122 T HN 1.090 nan 8.240 nan 0.000 0.486 123 G N 0.122 108.968 108.800 0.078 0.000 2.280 123 G HA2 0.363 4.325 3.960 0.003 0.000 0.277 123 G HA3 0.363 4.325 3.960 0.003 0.000 0.277 123 G C -1.711 173.253 174.900 0.108 0.000 1.288 123 G CA -0.213 44.947 45.100 0.098 0.000 1.075 123 G HN 1.388 nan 8.290 nan 0.000 0.480 124 V N -0.178 119.820 119.914 0.140 0.000 2.925 124 V HA 0.738 4.860 4.120 0.003 0.000 0.311 124 V C -1.044 175.200 176.094 0.249 0.000 1.104 124 V CA -0.724 61.699 62.300 0.204 0.000 0.954 124 V CB 2.078 34.017 31.823 0.194 0.000 1.022 124 V HN 0.726 nan 8.190 nan 0.000 0.427 125 W N 1.845 123.093 121.300 -0.086 0.000 2.376 125 W HA 0.438 5.102 4.660 0.006 0.000 0.322 125 W C 1.687 178.183 176.519 -0.038 0.000 1.160 125 W CA -0.480 56.827 57.345 -0.065 0.000 1.218 125 W CB 0.779 30.184 29.460 -0.092 0.000 1.205 125 W HN 0.789 nan 8.180 nan 0.000 0.559 126 T N 0.027 114.711 114.554 0.216 0.000 2.759 126 T HA -0.274 4.078 4.350 0.003 0.000 0.269 126 T C 1.133 175.877 174.700 0.075 0.000 1.042 126 T CA 2.106 64.275 62.100 0.115 0.000 1.140 126 T CB -0.258 68.664 68.868 0.089 0.000 0.864 126 T HN 0.531 nan 8.240 nan 0.000 0.455 127 N N -0.304 118.454 118.700 0.097 0.000 2.398 127 N HA 0.141 4.883 4.740 0.003 0.000 0.188 127 N C 1.165 176.720 175.510 0.076 0.000 1.122 127 N CA 0.247 53.348 53.050 0.085 0.000 0.866 127 N CB 0.321 38.840 38.487 0.054 0.000 0.970 127 N HN 0.347 nan 8.380 nan 0.000 0.462 128 V N -0.544 119.394 119.914 0.039 0.000 4.255 128 V HA 0.007 4.129 4.120 0.003 0.000 0.186 128 V C 2.012 177.998 176.094 -0.179 0.000 1.068 128 V CA -0.096 62.106 62.300 -0.164 0.000 1.418 128 V CB -0.550 31.039 31.823 -0.390 0.000 1.876 128 V HN 0.346 nan 8.190 nan 0.000 0.469 129 C N 0.541 119.728 119.300 -0.188 0.000 2.422 129 C HA -0.059 4.403 4.460 0.003 0.000 0.279 129 C C 2.768 177.770 174.990 0.020 0.000 1.305 129 C CA 0.803 59.777 59.018 -0.074 0.000 1.757 129 C CB -0.699 27.002 27.740 -0.066 0.000 1.962 129 C HN 0.492 nan 8.230 nan 0.000 0.499 130 V N 1.787 121.728 119.914 0.044 0.000 2.307 130 V HA -0.221 3.901 4.120 0.003 0.000 0.245 130 V C 2.669 178.814 176.094 0.086 0.000 1.045 130 V CA 2.365 64.708 62.300 0.072 0.000 1.024 130 V CB -0.758 31.112 31.823 0.079 0.000 0.651 130 V HN 0.618 nan 8.190 nan 0.000 0.449 131 R N 0.409 120.956 120.500 0.079 0.000 2.096 131 R HA -0.132 4.210 4.340 0.003 0.000 0.235 131 R C 2.228 178.620 176.300 0.153 0.000 1.127 131 R CA 2.112 58.285 56.100 0.121 0.000 0.968 131 R CB -0.673 29.694 30.300 0.111 0.000 0.861 131 R HN 0.404 nan 8.270 nan 0.000 0.440 132 S N 0.109 115.868 115.700 0.098 0.000 2.368 132 S HA -0.107 4.365 4.470 0.003 0.000 0.225 132 S C 1.759 176.450 174.600 0.152 0.000 1.030 132 S CA 1.732 59.995 58.200 0.105 0.000 0.999 132 S CB -0.260 62.992 63.200 0.087 0.000 0.844 132 S HN 0.545 nan 8.310 nan 0.000 0.459 133 T N 2.339 116.997 114.554 0.174 0.000 2.746 133 T HA -0.015 4.337 4.350 0.003 0.000 0.267 133 T C 2.146 177.020 174.700 0.290 0.000 1.039 133 T CA 1.162 63.420 62.100 0.264 0.000 1.142 133 T CB -0.478 68.502 68.868 0.186 0.000 0.866 133 T HN 0.455 nan 8.240 nan 0.000 0.444 134 A N 2.077 125.035 122.820 0.231 0.000 1.877 134 A HA -0.145 4.177 4.320 0.003 0.000 0.216 134 A C 2.665 180.412 177.584 0.271 0.000 1.186 134 A CA 2.332 54.527 52.037 0.264 0.000 0.620 134 A CB -1.403 17.756 19.000 0.264 0.000 0.822 134 A HN 0.636 nan 8.150 nan 0.000 0.443 135 T N -1.783 112.897 114.554 0.211 0.000 2.708 135 T HA -0.184 4.168 4.350 0.003 0.000 0.266 135 T C 1.391 176.043 174.700 -0.080 0.000 1.037 135 T CA 1.670 63.752 62.100 -0.030 0.000 1.146 135 T CB -0.592 68.209 68.868 -0.110 0.000 0.865 135 T HN 0.356 nan 8.240 nan 0.000 0.435 136 D N 1.979 122.348 120.400 -0.051 0.000 2.144 136 D HA 0.096 4.738 4.640 0.003 0.000 0.199 136 D C 2.487 178.478 176.300 -0.515 0.000 0.984 136 D CA 1.362 55.220 54.000 -0.236 0.000 0.834 136 D CB -0.719 39.997 40.800 -0.139 0.000 0.955 136 D HN 0.569 nan 8.370 nan 0.000 0.465 137 A N 0.780 123.394 122.820 -0.344 0.000 1.902 137 A HA -0.120 4.202 4.320 0.003 0.000 0.217 137 A C 2.244 179.839 177.584 0.018 0.000 1.181 137 A CA 0.781 52.724 52.037 -0.156 0.000 0.623 137 A CB -0.747 18.370 19.000 0.197 0.000 0.818 137 A HN 0.256 nan 8.150 nan 0.000 0.443 138 L N -0.760 120.468 121.223 0.008 0.000 2.046 138 L HA -0.180 4.163 4.340 0.003 0.000 0.208 138 L C 2.899 179.711 176.870 -0.097 0.000 1.077 138 L CA 1.467 56.304 54.840 -0.006 0.000 0.747 138 L CB -0.517 41.541 42.059 -0.001 0.000 0.896 138 L HN 0.448 nan 8.230 nan 0.000 0.432 139 A N -0.420 122.309 122.820 -0.151 0.000 2.019 139 A HA -0.181 4.141 4.320 0.003 0.000 0.219 139 A C 1.530 179.008 177.584 -0.177 0.000 1.164 139 A CA 1.476 53.415 52.037 -0.164 0.000 0.644 139 A CB -0.419 18.478 19.000 -0.172 0.000 0.805 139 A HN 0.526 nan 8.150 nan 0.000 0.449 140 N N -0.548 118.022 118.700 -0.216 0.000 2.295 140 N HA 0.314 5.056 4.740 0.003 0.000 0.221 140 N C 0.557 175.835 175.510 -0.386 0.000 1.129 140 N CA 0.796 53.695 53.050 -0.252 0.000 0.836 140 N CB 0.314 38.668 38.487 -0.223 0.000 1.040 140 N HN 0.585 nan 8.380 nan 0.000 0.494 141 A N -0.234 122.422 122.820 -0.273 0.000 2.872 141 A HA -0.264 4.059 4.320 0.003 0.000 0.273 141 A C -0.638 176.738 177.584 -0.347 0.000 1.442 141 A CA 0.704 52.577 52.037 -0.274 0.000 0.801 141 A CB -2.608 16.231 19.000 -0.268 0.000 1.031 141 A HN 0.359 nan 8.150 nan 0.000 0.582 142 Y N -0.685 119.581 120.300 -0.057 0.000 2.376 142 Y HA 0.574 5.126 4.550 0.004 0.000 0.325 142 Y C 0.911 176.794 175.900 -0.027 0.000 1.199 142 Y CA -0.671 57.410 58.100 -0.032 0.000 1.206 142 Y CB 0.857 39.324 38.460 0.011 0.000 1.229 142 Y HN 0.297 nan 8.280 nan 0.000 0.480 143 K N 1.058 121.531 120.400 0.121 0.000 2.237 143 K HA 0.509 4.831 4.320 0.003 0.000 0.270 143 K C -1.234 175.454 176.600 0.146 0.000 1.015 143 K CA -0.279 56.047 56.287 0.066 0.000 0.949 143 K CB 0.667 33.093 32.500 -0.122 0.000 0.976 143 K HN 0.359 nan 8.250 nan 0.000 0.472 144 V N 4.133 124.173 119.914 0.211 0.000 2.588 144 V HA 0.470 4.592 4.120 0.003 0.000 0.304 144 V C -0.437 175.748 176.094 0.151 0.000 1.042 144 V CA -0.842 61.563 62.300 0.174 0.000 0.877 144 V CB 1.448 33.381 31.823 0.183 0.000 0.996 144 V HN 0.601 nan 8.190 nan 0.000 0.425 145 I N 2.776 123.393 120.570 0.079 0.000 2.465 145 I HA 0.503 4.675 4.170 0.003 0.000 0.291 145 I C -0.087 176.029 176.117 -0.002 0.000 1.014 145 I CA -0.205 61.110 61.300 0.024 0.000 1.093 145 I CB 2.464 40.498 38.000 0.057 0.000 1.267 145 I HN 0.554 nan 8.210 nan 0.000 0.431 146 T N 6.666 121.203 114.554 -0.028 0.000 2.794 146 T HA 0.451 4.803 4.350 0.003 0.000 0.280 146 T C -0.442 174.242 174.700 -0.027 0.000 0.987 146 T CA -0.461 61.618 62.100 -0.035 0.000 0.993 146 T CB 1.132 69.960 68.868 -0.068 0.000 0.939 146 T HN 0.075 nan 8.240 nan 0.000 0.449 147 L N 4.022 125.233 121.223 -0.021 0.000 2.259 147 L HA 0.287 4.629 4.340 0.003 0.000 0.288 147 L C 1.775 178.658 176.870 0.022 0.000 1.051 147 L CA 0.122 54.957 54.840 -0.008 0.000 0.824 147 L CB 0.616 42.656 42.059 -0.030 0.000 1.206 147 L HN 0.877 nan 8.230 nan 0.000 0.429 148 S N 1.237 116.952 115.700 0.026 0.000 2.382 148 S HA -0.148 4.324 4.470 0.003 0.000 0.228 148 S C 1.007 175.682 174.600 0.124 0.000 1.027 148 S CA 1.115 59.351 58.200 0.061 0.000 0.991 148 S CB -0.188 63.031 63.200 0.032 0.000 0.823 148 S HN 0.706 nan 8.310 nan 0.000 0.469 149 D N 0.632 121.068 120.400 0.061 0.000 2.340 149 D HA 0.203 4.845 4.640 0.003 0.000 0.217 149 D C 1.301 177.609 176.300 0.013 0.000 1.081 149 D CA 0.414 54.432 54.000 0.029 0.000 0.842 149 D CB -0.458 40.345 40.800 0.006 0.000 0.934 149 D HN 0.491 nan 8.370 nan 0.000 0.511 150 G N 0.080 108.898 108.800 0.031 0.000 3.126 150 G HA2 0.177 4.139 3.960 0.003 0.000 0.224 150 G HA3 0.177 4.139 3.960 0.003 0.000 0.224 150 G C 0.437 175.361 174.900 0.040 0.000 1.142 150 G CA 0.289 45.403 45.100 0.022 0.000 0.759 150 G HN 0.402 nan 8.290 nan 0.000 0.550 151 T N -2.799 111.801 114.554 0.076 0.000 2.906 151 T HA 0.811 5.163 4.350 0.003 0.000 0.295 151 T C -0.681 174.068 174.700 0.082 0.000 1.075 151 T CA -0.344 61.823 62.100 0.112 0.000 1.005 151 T CB 2.636 71.595 68.868 0.151 0.000 1.136 151 T HN 0.735 nan 8.240 nan 0.000 0.498 152 A N 0.638 123.498 122.820 0.068 0.000 2.610 152 A HA 0.899 5.221 4.320 0.003 0.000 0.291 152 A C -0.462 177.105 177.584 -0.029 0.000 1.086 152 A CA -0.734 51.258 52.037 -0.075 0.000 0.677 152 A CB 1.526 20.414 19.000 -0.187 0.000 1.278 152 A HN 1.089 nan 8.150 nan 0.000 0.414 153 S N -1.091 114.512 115.700 -0.162 0.000 2.811 153 S HA 0.476 4.948 4.470 0.003 0.000 0.311 153 S C 0.971 175.201 174.600 -0.617 0.000 1.152 153 S CA 0.004 57.989 58.200 -0.358 0.000 0.864 153 S CB 1.653 64.744 63.200 -0.182 0.000 1.226 153 S HN 0.806 nan 8.310 nan 0.000 0.541 154 K N -0.085 119.697 120.400 -1.030 0.000 2.097 154 K HA -0.045 4.277 4.320 0.003 0.000 0.206 154 K C 0.476 176.819 176.600 -0.428 0.000 1.049 154 K CA 1.693 57.457 56.287 -0.872 0.000 0.933 154 K CB -0.344 31.493 32.500 -1.106 0.000 0.717 154 K HN 0.735 nan 8.250 nan 0.000 0.442 155 T N -3.485 110.868 114.554 -0.335 0.000 2.906 155 T HA 0.251 4.603 4.350 0.003 0.000 0.295 155 T C 0.429 175.031 174.700 -0.164 0.000 1.075 155 T CA -0.922 61.058 62.100 -0.199 0.000 1.005 155 T CB 1.820 70.611 68.868 -0.129 0.000 1.136 155 T HN 0.069 nan 8.240 nan 0.000 0.498 156 E N 0.362 120.493 120.200 -0.116 0.000 2.153 156 E HA -0.060 4.292 4.350 0.003 0.000 0.194 156 E C 0.346 176.922 176.600 -0.040 0.000 0.988 156 E CA 0.941 57.297 56.400 -0.072 0.000 0.811 156 E CB 0.072 29.734 29.700 -0.063 0.000 0.746 156 E HN 0.635 nan 8.360 nan 0.000 0.466 160 E N 1.331 121.440 120.200 -0.152 0.000 2.072 160 E HA -0.178 4.174 4.350 0.003 0.000 0.191 160 E C 1.972 178.527 176.600 -0.075 0.000 0.985 160 E CA 1.786 58.113 56.400 -0.123 0.000 0.801 160 E CB -0.424 29.278 29.700 0.004 0.000 0.750 160 E HN 0.569 nan 8.360 nan 0.000 0.452 161 Y N -0.024 120.249 120.300 -0.046 0.000 2.352 161 Y HA 0.205 4.755 4.550 0.001 0.000 0.292 161 Y C 2.123 177.992 175.900 -0.052 0.000 1.136 161 Y CA 0.990 59.068 58.100 -0.036 0.000 1.227 161 Y CB -1.197 37.259 38.460 -0.007 0.000 0.991 161 Y HN 0.012 nan 8.280 nan 0.000 0.545 162 G N 1.686 110.448 108.800 -0.064 0.000 2.418 162 G HA2 -0.179 3.783 3.960 0.003 0.000 0.217 162 G HA3 -0.179 3.783 3.960 0.003 0.000 0.217 162 G C 1.691 176.524 174.900 -0.111 0.000 1.158 162 G CA 1.145 46.215 45.100 -0.051 0.000 0.771 162 G HN 0.478 nan 8.290 nan 0.000 0.545 163 L N 0.371 121.460 121.223 -0.222 0.000 2.083 163 L HA -0.115 4.228 4.340 0.003 0.000 0.209 163 L C 2.691 179.487 176.870 -0.125 0.000 1.083 163 L CA 1.069 55.781 54.840 -0.215 0.000 0.752 163 L CB -0.470 41.421 42.059 -0.280 0.000 0.899 163 L HN 0.350 nan 8.230 nan 0.000 0.433 164 N N 0.059 118.722 118.700 -0.061 0.000 2.084 164 N HA -0.212 4.530 4.740 0.003 0.000 0.190 164 N C 1.337 176.831 175.510 -0.027 0.000 1.030 164 N CA 1.539 54.575 53.050 -0.024 0.000 0.849 164 N CB 0.117 38.621 38.487 0.029 0.000 1.012 164 N HN 0.271 nan 8.380 nan 0.000 0.423 165 D N 0.967 121.368 120.400 0.002 0.000 2.117 165 D HA -0.093 4.549 4.640 0.003 0.000 0.197 165 D C 2.118 178.330 176.300 -0.148 0.000 0.987 165 D CA 0.555 54.567 54.000 0.021 0.000 0.829 165 D CB -0.269 40.593 40.800 0.103 0.000 0.961 165 D HN 0.304 nan 8.370 nan 0.000 0.460 166 L N 0.865 121.932 121.223 -0.259 0.000 2.131 166 L HA -0.155 4.187 4.340 0.003 0.000 0.210 166 L C 2.471 179.044 176.870 -0.496 0.000 1.092 166 L CA 1.207 55.728 54.840 -0.531 0.000 0.759 166 L CB -0.437 41.432 42.059 -0.318 0.000 0.903 166 L HN 0.065 nan 8.230 nan 0.000 0.435 167 S N -0.118 115.429 115.700 -0.256 0.000 2.423 167 S HA -0.136 4.336 4.470 0.003 0.000 0.231 167 S C 1.867 176.394 174.600 -0.123 0.000 1.014 167 S CA 0.779 58.883 58.200 -0.160 0.000 0.965 167 S CB -0.606 62.539 63.200 -0.091 0.000 0.785 167 S HN 0.383 nan 8.310 nan 0.000 0.495 168 I N 0.693 121.194 120.570 -0.114 0.000 2.226 168 I HA -0.090 4.082 4.170 0.003 0.000 0.245 168 I C 2.013 178.191 176.117 0.101 0.000 1.100 168 I CA 1.615 62.931 61.300 0.027 0.000 1.374 168 I CB -0.289 37.798 38.000 0.145 0.000 1.057 168 I HN 0.568 nan 8.210 nan 0.000 0.413 169 F N -0.891 119.074 119.950 0.026 0.000 2.746 169 F HA 0.380 4.909 4.527 0.003 0.000 0.320 169 F C 0.566 176.396 175.800 0.051 0.000 1.097 169 F CA -0.595 57.426 58.000 0.033 0.000 1.195 169 F CB -0.606 38.408 39.000 0.024 0.000 1.056 169 F HN -0.139 nan 8.300 nan 0.000 0.562 170 T N -1.225 113.224 114.554 -0.175 0.000 2.907 170 T HA 0.380 4.732 4.350 0.003 0.000 0.290 170 T C -1.212 173.452 174.700 -0.061 0.000 1.066 170 T CA -0.892 61.167 62.100 -0.069 0.000 1.012 170 T CB 2.415 71.193 68.868 -0.151 0.000 1.184 170 T HN 0.190 nan 8.240 nan 0.000 0.522 171 K N 2.046 122.418 120.400 -0.046 0.000 2.248 171 K HA 0.567 4.890 4.320 0.003 0.000 0.281 171 K C -0.665 175.878 176.600 -0.096 0.000 1.054 171 K CA -0.572 55.645 56.287 -0.116 0.000 0.903 171 K CB 0.828 33.132 32.500 -0.326 0.000 1.077 171 K HN 0.544 nan 8.250 nan 0.000 0.474 175 V N 1.062 120.993 119.914 0.027 0.000 2.343 175 V HA -0.098 4.024 4.120 0.003 0.000 0.247 175 V C 2.438 178.541 176.094 0.016 0.000 1.051 175 V CA 2.407 64.728 62.300 0.034 0.000 1.036 175 V CB -0.805 31.025 31.823 0.012 0.000 0.654 175 V HN 0.933 nan 8.190 nan 0.000 0.451 176 D N -0.498 119.889 120.400 -0.021 0.000 2.117 176 D HA -0.175 4.467 4.640 0.003 0.000 0.197 176 D C 2.359 178.617 176.300 -0.070 0.000 0.987 176 D CA 1.219 55.181 54.000 -0.064 0.000 0.829 176 D CB -0.206 40.562 40.800 -0.054 0.000 0.961 176 D HN 0.529 nan 8.370 nan 0.000 0.460 177 Q N -0.764 119.017 119.800 -0.032 0.000 2.084 177 Q HA -0.189 4.153 4.340 0.003 0.000 0.202 177 Q C 2.051 178.014 176.000 -0.061 0.000 0.978 177 Q CA 1.026 56.796 55.803 -0.056 0.000 0.844 177 Q CB -0.232 28.487 28.738 -0.033 0.000 0.898 177 Q HN 0.426 nan 8.270 nan 0.000 0.426 178 Y N 1.160 121.418 120.300 -0.069 0.000 2.181 178 Y HA -0.203 4.349 4.550 0.004 0.000 0.288 178 Y C 1.867 177.754 175.900 -0.021 0.000 1.146 178 Y CA 1.318 59.439 58.100 0.036 0.000 1.164 178 Y CB -0.045 38.519 38.460 0.173 0.000 0.982 178 Y HN 0.014 nan 8.280 nan 0.000 0.515 179 I N -0.017 120.458 120.570 -0.160 0.000 2.226 179 I HA -0.300 3.872 4.170 0.003 0.000 0.245 179 I C 2.343 178.271 176.117 -0.315 0.000 1.100 179 I CA 1.716 62.669 61.300 -0.578 0.000 1.374 179 I CB -0.497 37.039 38.000 -0.773 0.000 1.057 179 I HN 0.263 nan 8.210 nan 0.000 0.413 180 Q N 1.308 120.970 119.800 -0.230 0.000 2.124 180 Q HA -0.141 4.202 4.340 0.003 0.000 0.202 180 Q C 2.135 178.005 176.000 -0.216 0.000 0.977 180 Q CA 2.024 57.725 55.803 -0.169 0.000 0.850 180 Q CB -0.269 28.383 28.738 -0.144 0.000 0.901 180 Q HN 0.488 nan 8.270 nan 0.000 0.429 181 A N -1.084 121.498 122.820 -0.397 0.000 1.972 181 A HA -0.155 4.167 4.320 0.003 0.000 0.219 181 A C 1.720 178.961 177.584 -0.571 0.000 1.169 181 A CA 1.268 52.866 52.037 -0.732 0.000 0.635 181 A CB -0.976 17.088 19.000 -1.560 0.000 0.810 181 A HN 0.646 nan 8.150 nan 0.000 0.446 182 W N -0.519 120.614 121.300 -0.278 0.000 2.576 182 W HA 0.140 4.801 4.660 0.003 0.000 0.270 182 W C 2.742 179.287 176.519 0.042 0.000 1.255 182 W CA 1.179 58.518 57.345 -0.009 0.000 1.314 182 W CB 0.001 29.591 29.460 0.217 0.000 1.101 182 W HN 0.510 nan 8.180 nan 0.000 0.595 183 E N 1.126 121.458 120.200 0.220 0.000 2.058 183 E HA -0.207 4.145 4.350 0.003 0.000 0.194 183 E C 1.208 177.864 176.600 0.095 0.000 0.997 183 E CA 1.541 58.038 56.400 0.161 0.000 0.801 183 E CB -1.844 27.906 29.700 0.083 0.000 0.746 183 E HN 0.489 nan 8.360 nan 0.000 0.450 184 N N 0.000 118.714 118.700 0.023 0.000 1.763 184 N HA 0.000 4.742 4.740 0.003 0.000 0.220 184 N CA 0.000 53.052 53.050 0.004 0.000 0.885 184 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667