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 1a0j_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGYEcRKN SASYQASLQX XSGYHFcGGS LISSTWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIAV NEGTEQFIDS VKVIMHPSYN SRNLDNDIML IKLSKPASLN DATA SEQUENCE SYVSTVALPS XScASXSGTR cLVSGWGNLS GSSSNYPDTL RcLDLPILSS DATA SEQUENCE SScNSAYPGQ ITSNMFcAFM EGKDScQGDS GGPVVcNGQX XXXLQGVVSW DATA SEQUENCE GYXGcQRNKP GVYTKVcNYR SWISSTMSSN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.093 176.117 -0.040 0.000 1.063 16 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 16 I CB 0.000 37.945 38.000 -0.092 0.000 1.214 17 V N 4.317 124.224 119.914 -0.011 0.000 2.383 17 V HA 0.654 4.774 4.120 0.000 0.000 0.275 17 V C 1.077 177.170 176.094 -0.002 0.000 1.036 17 V CA 0.560 62.853 62.300 -0.012 0.000 0.889 17 V CB 1.076 32.901 31.823 0.002 0.000 0.985 17 V HN 1.150 nan 8.190 nan 0.000 0.459 18 G N 3.621 112.413 108.800 -0.014 0.000 2.137 18 G HA2 -0.135 3.825 3.960 0.000 0.000 0.237 18 G HA3 -0.135 3.825 3.960 0.000 0.000 0.237 18 G C 0.448 175.354 174.900 0.011 0.000 1.002 18 G CA 0.134 45.227 45.100 -0.012 0.000 0.702 18 G HN 1.258 nan 8.290 nan 0.000 0.515 19 G N -0.658 108.141 108.800 -0.002 0.000 2.695 19 G HA2 0.879 4.840 3.960 0.000 0.000 0.213 19 G HA3 0.879 4.840 3.960 0.000 0.000 0.213 19 G C -0.300 174.640 174.900 0.066 0.000 1.406 19 G CA -0.344 44.747 45.100 -0.014 0.000 1.049 19 G HN 1.350 nan 8.290 nan 0.000 0.573 20 Y N -2.598 117.682 120.300 -0.033 0.000 2.615 20 Y HA 0.668 5.218 4.550 0.000 0.000 0.341 20 Y C -0.457 175.418 175.900 -0.042 0.000 1.089 20 Y CA -1.474 56.608 58.100 -0.030 0.000 1.049 20 Y CB 0.822 39.270 38.460 -0.020 0.000 1.296 20 Y HN 0.459 nan 8.280 nan 0.000 0.470 21 E N 1.445 121.711 120.200 0.110 0.000 2.324 21 E HA 0.232 4.582 4.350 0.000 0.000 0.271 21 E C -0.696 175.959 176.600 0.092 0.000 1.028 21 E CA -0.417 55.996 56.400 0.022 0.000 0.890 21 E CB 0.572 30.311 29.700 0.066 0.000 1.004 21 E HN 0.614 nan 8.360 nan 0.000 0.431 22 c N 4.094 122.646 118.600 -0.079 0.000 2.657 22 c HA 0.068 4.638 4.570 0.000 0.000 0.420 22 c C 1.007 175.208 174.090 0.184 0.000 1.323 22 c CA -0.675 55.653 56.329 -0.002 0.000 1.894 22 c CB -0.543 41.833 42.510 -0.224 0.000 2.681 22 c HN 0.613 nan 8.230 nan 0.000 0.613 23 R N 2.368 122.997 120.500 0.215 0.000 2.784 23 R HA 0.014 4.354 4.340 0.000 0.000 0.266 23 R C 1.600 178.007 176.300 0.178 0.000 1.044 23 R CA 0.008 56.208 56.100 0.168 0.000 1.151 23 R CB 0.282 30.655 30.300 0.121 0.000 1.037 23 R HN 0.873 nan 8.270 nan 0.000 0.478 24 K N 0.934 121.384 120.400 0.084 0.000 2.074 24 K HA -0.251 4.069 4.320 0.000 0.000 0.209 24 K C 1.349 177.909 176.600 -0.066 0.000 1.048 24 K CA 1.937 58.199 56.287 -0.042 0.000 0.926 24 K CB -0.147 32.357 32.500 0.007 0.000 0.713 24 K HN 0.547 nan 8.250 nan 0.000 0.444 25 N N 0.945 119.645 118.700 0.001 0.000 2.416 25 N HA -0.044 4.696 4.740 0.000 0.000 0.177 25 N C -0.346 175.174 175.510 0.017 0.000 1.036 25 N CA 0.032 53.068 53.050 -0.023 0.000 0.901 25 N CB 0.233 38.700 38.487 -0.033 0.000 0.976 25 N HN 0.129 nan 8.380 nan 0.000 0.444 26 S N 0.744 116.490 115.700 0.078 0.000 2.558 26 S HA 0.229 4.699 4.470 0.000 0.000 0.288 26 S C 0.690 175.278 174.600 -0.019 0.000 1.318 26 S CA 0.333 58.565 58.200 0.052 0.000 1.056 26 S CB 0.932 64.185 63.200 0.088 0.000 0.853 26 S HN 0.476 nan 8.310 nan 0.000 0.505 27 A N 1.817 124.460 122.820 -0.294 0.000 2.687 27 A HA -0.195 4.125 4.320 0.000 0.000 0.299 27 A C 1.469 178.681 177.584 -0.620 0.000 1.497 27 A CA 0.763 52.316 52.037 -0.807 0.000 0.751 27 A CB -2.345 16.341 19.000 -0.522 0.000 1.048 27 A HN 1.346 nan 8.150 nan 0.000 0.464 28 S N -1.136 114.300 115.700 -0.440 0.000 2.561 28 S HA 0.029 4.499 4.470 0.000 0.000 0.225 28 S C 1.237 175.763 174.600 -0.123 0.000 0.977 28 S CA 1.030 59.142 58.200 -0.146 0.000 0.926 28 S CB -0.638 62.534 63.200 -0.046 0.000 0.769 28 S HN 1.505 nan 8.310 nan 0.000 0.533 29 Y N 0.725 121.073 120.300 0.080 0.000 2.546 29 Y HA 0.444 4.995 4.550 0.000 0.000 0.287 29 Y C 0.919 176.863 175.900 0.072 0.000 1.158 29 Y CA -1.058 57.083 58.100 0.069 0.000 1.307 29 Y CB -0.948 37.542 38.460 0.051 0.000 1.036 29 Y HN 0.202 nan 8.280 nan 0.000 0.532 30 Q N 2.336 122.120 119.800 -0.027 0.000 2.311 30 Q HA 0.492 4.833 4.340 0.000 0.000 0.272 30 Q C -0.698 175.408 176.000 0.178 0.000 1.012 30 Q CA 0.224 56.080 55.803 0.088 0.000 0.891 30 Q CB 0.787 29.456 28.738 -0.115 0.000 1.201 30 Q HN 0.483 nan 8.270 nan 0.000 0.391 31 A N 3.308 126.253 122.820 0.208 0.000 2.355 31 A HA 0.673 4.993 4.320 0.000 0.000 0.324 31 A C -0.902 176.835 177.584 0.255 0.000 1.117 31 A CA -0.593 51.550 52.037 0.176 0.000 0.785 31 A CB 1.889 20.946 19.000 0.096 0.000 1.254 31 A HN 0.664 nan 8.150 nan 0.000 0.453 32 S N 1.439 117.209 115.700 0.117 0.000 2.451 32 S HA 0.623 5.093 4.470 0.000 0.000 0.301 32 S C -0.615 173.900 174.600 -0.141 0.000 1.116 32 S CA -0.564 57.666 58.200 0.050 0.000 1.093 32 S CB -0.046 62.979 63.200 -0.291 0.000 1.017 32 S HN 0.533 nan 8.310 nan 0.000 0.482 33 L N 5.155 126.185 121.223 -0.322 0.000 2.275 33 L HA 0.536 4.876 4.340 0.000 0.000 0.288 33 L C 0.373 176.857 176.870 -0.642 0.000 1.046 33 L CA -0.498 54.029 54.840 -0.521 0.000 0.805 33 L CB 1.154 42.731 42.059 -0.803 0.000 1.193 33 L HN 0.667 nan 8.230 nan 0.000 0.426 38 G N 3.148 111.840 108.800 -0.181 0.000 5.426 38 G HA2 -0.302 3.658 3.960 0.000 0.000 0.297 38 G HA3 -0.302 3.658 3.960 0.000 0.000 0.297 38 G C -0.195 174.673 174.900 -0.054 0.000 1.422 38 G CA 0.781 45.773 45.100 -0.179 0.000 0.938 38 G HN 1.620 nan 8.290 nan 0.000 0.754 39 Y N 1.286 121.616 120.300 0.049 0.000 2.354 39 Y HA 0.788 5.338 4.550 0.000 0.000 0.322 39 Y C 0.435 176.400 175.900 0.108 0.000 1.253 39 Y CA -1.856 56.276 58.100 0.053 0.000 1.272 39 Y CB -0.016 38.461 38.460 0.027 0.000 1.255 39 Y HN 0.722 nan 8.280 nan 0.000 0.500 40 H N 2.101 121.282 119.070 0.185 0.000 2.886 40 H HA 0.171 4.728 4.556 0.000 0.000 0.329 40 H C -0.225 175.225 175.328 0.203 0.000 1.044 40 H CA 0.096 56.167 56.048 0.037 0.000 1.456 40 H CB 0.267 29.948 29.762 -0.135 0.000 1.464 40 H HN 0.700 nan 8.280 nan 0.000 0.573 41 F N 0.767 120.510 119.950 -0.345 0.000 2.876 41 F HA 0.436 4.963 4.527 0.000 0.000 0.344 41 F C -0.456 175.120 175.800 -0.372 0.000 1.029 41 F CA -0.753 57.100 58.000 -0.246 0.000 1.154 41 F CB -0.064 38.948 39.000 0.021 0.000 1.040 41 F HN 0.456 nan 8.300 nan 0.000 0.576 42 c N 0.471 118.426 118.600 -1.075 0.000 3.311 42 c HA 0.780 5.350 4.570 0.000 0.000 0.325 42 c C 0.628 174.468 174.090 -0.415 0.000 1.352 42 c CA -0.559 55.432 56.329 -0.563 0.000 1.308 42 c CB 1.193 43.457 42.510 -0.410 0.000 1.619 42 c HN 0.687 nan 8.230 nan 0.000 0.469 43 G N -0.245 108.534 108.800 -0.035 0.000 2.613 43 G HA2 0.831 4.792 3.960 0.000 0.000 0.303 43 G HA3 0.831 4.792 3.960 0.000 0.000 0.303 43 G C -0.278 174.643 174.900 0.034 0.000 1.312 43 G CA 0.190 45.374 45.100 0.141 0.000 1.036 43 G HN 1.462 nan 8.290 nan 0.000 0.513 44 G N -1.661 107.194 108.800 0.092 0.000 2.495 44 G HA2 0.646 4.606 3.960 0.000 0.000 0.294 44 G HA3 0.646 4.606 3.960 0.000 0.000 0.294 44 G C -1.054 173.922 174.900 0.128 0.000 1.397 44 G CA 0.286 45.430 45.100 0.074 0.000 0.790 44 G HN 1.514 nan 8.290 nan 0.000 0.486 45 S N -1.030 114.746 115.700 0.126 0.000 2.540 45 S HA 0.604 5.074 4.470 0.000 0.000 0.275 45 S C -1.185 173.504 174.600 0.148 0.000 1.123 45 S CA -0.699 57.605 58.200 0.173 0.000 0.907 45 S CB 1.972 65.266 63.200 0.156 0.000 1.081 45 S HN 1.136 nan 8.310 nan 0.000 0.476 46 L N 3.311 124.640 121.223 0.177 0.000 2.433 46 L HA 0.436 4.776 4.340 0.000 0.000 0.275 46 L C 0.659 177.611 176.870 0.137 0.000 1.128 46 L CA -0.084 54.848 54.840 0.154 0.000 0.875 46 L CB -0.022 42.129 42.059 0.153 0.000 1.171 46 L HN 0.838 nan 8.230 nan 0.000 0.463 47 I N 1.087 121.736 120.570 0.132 0.000 4.057 47 I HA 0.380 4.550 4.170 0.000 0.000 0.334 47 I C 0.380 176.561 176.117 0.107 0.000 1.308 47 I CA 0.180 61.538 61.300 0.097 0.000 1.125 47 I CB -0.047 37.993 38.000 0.067 0.000 1.034 47 I HN 0.592 nan 8.210 nan 0.000 0.401 48 S N 0.026 115.816 115.700 0.149 0.000 2.636 48 S HA 0.254 4.724 4.470 0.000 0.000 0.268 48 S C 0.608 175.292 174.600 0.140 0.000 1.159 48 S CA -0.014 58.274 58.200 0.146 0.000 0.815 48 S CB 1.043 64.361 63.200 0.196 0.000 1.130 48 S HN 0.229 nan 8.310 nan 0.000 0.471 49 S N -0.001 115.763 115.700 0.108 0.000 2.469 49 S HA -0.016 4.454 4.470 0.000 0.000 0.238 49 S C 1.292 175.915 174.600 0.040 0.000 0.998 49 S CA 1.421 59.664 58.200 0.072 0.000 0.957 49 S CB -1.098 62.135 63.200 0.055 0.000 0.764 49 S HN 1.440 nan 8.310 nan 0.000 0.514 50 T N -4.559 110.019 114.554 0.040 0.000 3.043 50 T HA 0.395 4.745 4.350 0.000 0.000 0.272 50 T C -0.426 174.112 174.700 -0.271 0.000 0.990 50 T CA -0.738 61.280 62.100 -0.137 0.000 0.897 50 T CB -0.290 68.439 68.868 -0.232 0.000 1.111 50 T HN 0.449 nan 8.240 nan 0.000 0.529 51 W N 0.796 122.101 121.300 0.009 0.000 2.819 51 W HA 0.714 5.374 4.660 0.000 0.000 0.337 51 W C -1.173 175.356 176.519 0.016 0.000 1.077 51 W CA -0.945 56.402 57.345 0.004 0.000 1.226 51 W CB 2.021 31.473 29.460 -0.013 0.000 1.419 51 W HN -0.161 nan 8.180 nan 0.000 0.502 52 V N 3.964 124.051 119.914 0.289 0.000 2.604 52 V HA 0.554 4.674 4.120 0.000 0.000 0.305 52 V C -0.564 175.640 176.094 0.183 0.000 1.043 52 V CA -1.142 61.266 62.300 0.180 0.000 0.888 52 V CB 1.614 33.501 31.823 0.105 0.000 0.995 52 V HN 0.361 nan 8.190 nan 0.000 0.429 53 V N 2.931 122.925 119.914 0.134 0.000 2.547 53 V HA 0.960 5.080 4.120 0.000 0.000 0.299 53 V C -0.260 175.883 176.094 0.082 0.000 1.040 53 V CA 0.384 62.754 62.300 0.117 0.000 0.913 53 V CB 1.852 33.736 31.823 0.102 0.000 0.992 53 V HN 0.978 nan 8.190 nan 0.000 0.449 54 S N 3.623 119.360 115.700 0.062 0.000 2.998 54 S HA 0.895 5.365 4.470 0.000 0.000 0.321 54 S C -0.383 174.207 174.600 -0.017 0.000 1.171 54 S CA -0.168 58.041 58.200 0.014 0.000 0.882 54 S CB 1.469 64.662 63.200 -0.012 0.000 1.301 54 S HN 1.926 nan 8.310 nan 0.000 0.629 55 A N 0.604 123.373 122.820 -0.085 0.000 2.301 55 A HA 0.752 5.072 4.320 0.000 0.000 0.312 55 A C 1.077 178.540 177.584 -0.202 0.000 1.182 55 A CA 0.109 52.060 52.037 -0.143 0.000 0.826 55 A CB 0.584 19.450 19.000 -0.223 0.000 1.134 55 A HN 1.326 nan 8.150 nan 0.000 0.501 56 A N 1.360 124.010 122.820 -0.283 0.000 2.024 56 A HA -0.184 4.136 4.320 0.000 0.000 0.220 56 A C 1.737 179.052 177.584 -0.448 0.000 1.164 56 A CA 1.852 53.595 52.037 -0.489 0.000 0.643 56 A CB -0.992 17.369 19.000 -1.065 0.000 0.806 56 A HN 1.088 nan 8.150 nan 0.000 0.451 57 H N -2.366 116.543 119.070 -0.268 0.000 2.546 57 H HA -0.004 4.553 4.556 0.000 0.000 0.277 57 H C 1.210 176.598 175.328 0.100 0.000 1.004 57 H CA 1.194 57.256 56.048 0.024 0.000 1.231 57 H CB -0.569 29.285 29.762 0.152 0.000 1.382 57 H HN 0.404 nan 8.280 nan 0.000 0.580 58 c N 1.337 119.832 118.600 -0.175 0.000 2.613 58 c HA 0.080 4.650 4.570 0.000 0.000 0.273 58 c C 0.752 174.954 174.090 0.186 0.000 1.304 58 c CA -0.749 55.600 56.329 0.034 0.000 1.702 58 c CB -2.458 40.022 42.510 -0.050 0.000 1.792 58 c HN 0.540 nan 8.230 nan 0.000 0.588 59 Y N 3.144 123.458 120.300 0.024 0.000 2.810 59 Y HA 0.138 4.688 4.550 0.000 0.000 0.332 59 Y C 0.410 176.328 175.900 0.029 0.000 1.243 59 Y CA 1.061 59.183 58.100 0.037 0.000 1.537 59 Y CB 0.120 38.580 38.460 0.001 0.000 1.265 59 Y HN 0.271 nan 8.280 nan 0.000 0.572 60 K N 3.123 123.023 120.400 -0.834 0.000 2.502 60 K HA 0.206 4.526 4.320 0.000 0.000 0.257 60 K C 0.363 176.367 176.600 -0.994 0.000 0.938 60 K CA -0.143 55.689 56.287 -0.758 0.000 0.819 60 K CB 2.056 34.275 32.500 -0.468 0.000 1.333 60 K HN 0.636 nan 8.250 nan 0.000 0.434 61 S N 1.049 116.373 115.700 -0.626 0.000 2.522 61 S HA 0.071 4.541 4.470 0.000 0.000 0.227 61 S C 0.592 175.087 174.600 -0.174 0.000 0.986 61 S CA 0.258 58.260 58.200 -0.331 0.000 0.929 61 S CB 0.131 63.329 63.200 -0.003 0.000 0.769 61 S HN 0.384 nan 8.310 nan 0.000 0.529 62 R N 0.683 121.081 120.500 -0.169 0.000 2.502 62 R HA 0.583 4.923 4.340 0.000 0.000 0.298 62 R C -1.444 174.813 176.300 -0.072 0.000 1.018 62 R CA -0.369 55.675 56.100 -0.094 0.000 0.899 62 R CB 1.350 31.608 30.300 -0.070 0.000 1.181 62 R HN 0.318 nan 8.270 nan 0.000 0.444 63 I N 1.622 122.174 120.570 -0.031 0.000 2.509 63 I HA 0.310 4.480 4.170 0.000 0.000 0.293 63 I C 0.088 176.212 176.117 0.011 0.000 1.020 63 I CA -0.806 60.514 61.300 0.034 0.000 1.088 63 I CB 2.589 40.623 38.000 0.057 0.000 1.267 63 I HN 0.249 nan 8.210 nan 0.000 0.430 64 Q N 4.994 124.806 119.800 0.020 0.000 2.290 64 Q HA 0.482 4.822 4.340 0.000 0.000 0.259 64 Q C -1.476 174.489 176.000 -0.058 0.000 0.941 64 Q CA -0.639 55.163 55.803 -0.002 0.000 0.912 64 Q CB 1.867 30.622 28.738 0.029 0.000 1.244 64 Q HN 0.504 nan 8.270 nan 0.000 0.441 65 V N 5.188 125.061 119.914 -0.069 0.000 2.407 65 V HA 0.407 4.527 4.120 0.000 0.000 0.278 65 V C 0.013 175.996 176.094 -0.185 0.000 1.037 65 V CA -0.499 61.737 62.300 -0.107 0.000 0.900 65 V CB 1.260 33.049 31.823 -0.057 0.000 0.983 65 V HN 0.690 nan 8.190 nan 0.000 0.459 66 R N 5.195 125.516 120.500 -0.297 0.000 2.387 66 R HA 0.755 5.095 4.340 0.000 0.000 0.314 66 R C -1.479 174.670 176.300 -0.251 0.000 0.958 66 R CA -0.464 55.315 56.100 -0.537 0.000 0.846 66 R CB 1.063 30.865 30.300 -0.830 0.000 1.147 66 R HN 0.721 nan 8.270 nan 0.000 0.447 70 E N -0.244 120.057 120.200 0.168 0.000 2.292 70 E HA 0.543 4.893 4.350 0.000 0.000 0.272 70 E C 0.298 177.112 176.600 0.357 0.000 0.881 70 E CA -0.698 55.798 56.400 0.160 0.000 0.754 70 E CB 1.006 30.768 29.700 0.103 0.000 1.201 70 E HN 0.221 nan 8.360 nan 0.000 0.425 71 H N 2.365 121.542 119.070 0.179 0.000 2.512 71 H HA 0.097 4.653 4.556 0.000 0.000 0.279 71 H C 0.164 175.699 175.328 0.346 0.000 0.999 71 H CA 0.066 56.264 56.048 0.250 0.000 1.283 71 H CB 0.652 30.473 29.762 0.099 0.000 1.421 71 H HN 0.265 nan 8.280 nan 0.000 0.554 72 N N 1.365 120.255 118.700 0.316 0.000 2.462 72 N HA -0.022 4.718 4.740 0.000 0.000 0.242 72 N C 0.675 176.246 175.510 0.102 0.000 1.010 72 N CA -0.085 53.097 53.050 0.220 0.000 0.939 72 N CB 0.881 39.446 38.487 0.129 0.000 1.127 72 N HN 0.151 nan 8.380 nan 0.000 0.509 73 I N 3.805 124.364 120.570 -0.018 0.000 2.700 73 I HA -0.127 4.043 4.170 0.000 0.000 0.261 73 I C 1.656 177.689 176.117 -0.140 0.000 1.219 73 I CA 1.066 62.180 61.300 -0.310 0.000 1.463 73 I CB 0.122 37.611 38.000 -0.851 0.000 1.092 73 I HN 0.657 nan 8.210 nan 0.000 0.452 74 A N -1.047 121.748 122.820 -0.042 0.000 2.303 74 A HA 0.380 4.700 4.320 0.000 0.000 0.217 74 A C 0.618 178.214 177.584 0.020 0.000 1.205 74 A CA -0.017 52.016 52.037 -0.007 0.000 0.875 74 A CB 0.057 19.061 19.000 0.007 0.000 0.910 74 A HN 0.056 nan 8.150 nan 0.000 0.501 75 V N 1.219 121.152 119.914 0.031 0.000 2.448 75 V HA 0.174 4.294 4.120 0.000 0.000 0.295 75 V C -0.481 175.639 176.094 0.044 0.000 1.025 75 V CA -0.726 61.593 62.300 0.033 0.000 0.859 75 V CB 1.279 33.121 31.823 0.032 0.000 0.988 75 V HN 0.425 nan 8.190 nan 0.000 0.431 76 N N 2.751 121.470 118.700 0.031 0.000 2.878 76 N HA 0.067 4.807 4.740 0.000 0.000 0.282 76 N C 1.164 176.676 175.510 0.004 0.000 1.284 76 N CA -0.109 52.958 53.050 0.027 0.000 1.053 76 N CB 0.116 38.592 38.487 -0.018 0.000 1.382 76 N HN 0.674 nan 8.380 nan 0.000 0.529 77 E N -0.004 120.199 120.200 0.005 0.000 2.204 77 E HA -0.055 4.295 4.350 0.000 0.000 0.195 77 E C 1.384 177.958 176.600 -0.043 0.000 0.990 77 E CA 1.362 57.750 56.400 -0.020 0.000 0.821 77 E CB 0.110 29.797 29.700 -0.022 0.000 0.750 77 E HN 0.510 nan 8.360 nan 0.000 0.477 78 G N -1.773 107.001 108.800 -0.044 0.000 4.455 78 G HA2 -0.235 3.725 3.960 0.000 0.000 0.182 78 G HA3 -0.235 3.725 3.960 0.000 0.000 0.182 78 G C 1.223 176.082 174.900 -0.068 0.000 1.631 78 G CA 0.237 45.297 45.100 -0.065 0.000 0.878 78 G HN 0.248 nan 8.290 nan 0.000 0.295 79 T N 1.510 115.981 114.554 -0.140 0.000 3.052 79 T HA 0.089 4.439 4.350 0.000 0.000 0.270 79 T C 0.865 175.573 174.700 0.014 0.000 1.147 79 T CA 1.463 63.474 62.100 -0.149 0.000 1.089 79 T CB -0.668 67.957 68.868 -0.405 0.000 0.875 79 T HN 0.815 nan 8.240 nan 0.000 0.541 80 E N 1.255 121.502 120.200 0.078 0.000 2.338 80 E HA 0.280 4.630 4.350 0.000 0.000 0.272 80 E C -0.661 176.094 176.600 0.259 0.000 1.029 80 E CA -0.580 55.938 56.400 0.197 0.000 0.872 80 E CB 0.491 30.416 29.700 0.374 0.000 1.015 80 E HN 0.444 nan 8.360 nan 0.000 0.417 81 Q N 2.417 122.362 119.800 0.241 0.000 2.333 81 Q HA 0.348 4.688 4.340 0.000 0.000 0.268 81 Q C -1.446 174.738 176.000 0.308 0.000 1.007 81 Q CA -0.709 55.240 55.803 0.243 0.000 0.810 81 Q CB 1.334 30.148 28.738 0.127 0.000 1.264 81 Q HN 0.492 nan 8.270 nan 0.000 0.452 82 F N 3.351 123.297 119.950 -0.007 0.000 2.375 82 F HA 0.503 5.030 4.527 0.000 0.000 0.361 82 F C -0.155 175.635 175.800 -0.017 0.000 1.117 82 F CA -0.786 57.206 58.000 -0.014 0.000 1.037 82 F CB 0.727 39.714 39.000 -0.022 0.000 1.192 82 F HN 0.315 nan 8.300 nan 0.000 0.452 83 I N 3.335 123.967 120.570 0.103 0.000 2.509 83 I HA 0.309 4.479 4.170 0.000 0.000 0.293 83 I C -0.428 175.699 176.117 0.017 0.000 1.020 83 I CA -0.859 60.471 61.300 0.050 0.000 1.088 83 I CB 1.849 39.860 38.000 0.018 0.000 1.267 83 I HN 0.384 nan 8.210 nan 0.000 0.430 84 D N 4.047 124.452 120.400 0.008 0.000 2.304 84 D HA 0.191 4.831 4.640 0.000 0.000 0.247 84 D C 0.047 176.325 176.300 -0.038 0.000 1.089 84 D CA -0.073 53.921 54.000 -0.010 0.000 0.910 84 D CB 1.630 42.425 40.800 -0.009 0.000 1.199 84 D HN 0.561 nan 8.370 nan 0.000 0.426 85 S N -0.042 115.633 115.700 -0.042 0.000 2.585 85 S HA 0.142 4.612 4.470 0.000 0.000 0.273 85 S C 0.479 175.039 174.600 -0.066 0.000 1.339 85 S CA -0.728 57.434 58.200 -0.063 0.000 1.028 85 S CB 1.822 64.995 63.200 -0.045 0.000 0.906 85 S HN 0.329 nan 8.310 nan 0.000 0.528 86 V N 1.417 121.274 119.914 -0.094 0.000 3.484 86 V HA 0.419 4.539 4.120 0.000 0.000 0.252 86 V C -0.041 176.017 176.094 -0.059 0.000 1.282 86 V CA 0.687 62.940 62.300 -0.078 0.000 1.104 86 V CB -0.100 31.660 31.823 -0.105 0.000 0.868 86 V HN 0.910 nan 8.190 nan 0.000 0.457 87 K N -0.224 120.132 120.400 -0.074 0.000 2.464 87 K HA 0.691 5.011 4.320 0.000 0.000 0.253 87 K C -1.745 174.884 176.600 0.048 0.000 0.933 87 K CA -0.493 55.793 56.287 -0.001 0.000 0.801 87 K CB 3.074 35.575 32.500 0.002 0.000 1.271 87 K HN -0.071 nan 8.250 nan 0.000 0.430 88 V N 4.128 124.119 119.914 0.129 0.000 2.482 88 V HA 0.451 4.571 4.120 0.000 0.000 0.295 88 V C -0.858 175.398 176.094 0.269 0.000 1.026 88 V CA -0.665 61.751 62.300 0.193 0.000 0.856 88 V CB 1.413 33.339 31.823 0.170 0.000 1.001 88 V HN 0.641 nan 8.190 nan 0.000 0.424 89 I N 5.543 126.280 120.570 0.279 0.000 2.437 89 I HA 0.410 4.580 4.170 0.000 0.000 0.279 89 I C 0.126 176.426 176.117 0.304 0.000 1.028 89 I CA -0.206 61.261 61.300 0.279 0.000 1.142 89 I CB 1.511 39.683 38.000 0.286 0.000 1.266 89 I HN 0.461 nan 8.210 nan 0.000 0.461 90 M N 4.233 123.954 119.600 0.203 0.000 2.240 90 M HA 0.188 4.668 4.480 0.000 0.000 0.333 90 M C 0.672 177.051 176.300 0.131 0.000 1.110 90 M CA -0.245 55.124 55.300 0.115 0.000 1.173 90 M CB 0.335 32.917 32.600 -0.029 0.000 1.458 90 M HN 0.470 nan 8.290 nan 0.000 0.458 91 H N 4.773 123.755 119.070 -0.146 0.000 3.094 91 H HA 0.002 4.558 4.556 0.000 0.000 0.320 91 H C -1.642 173.565 175.328 -0.200 0.000 1.000 91 H CA -0.445 55.286 56.048 -0.530 0.000 1.413 91 H CB 0.755 30.113 29.762 -0.674 0.000 1.405 91 H HN 0.411 nan 8.280 nan 0.000 0.586 92 P HA -0.096 nan 4.420 nan 0.000 0.219 92 P C 0.545 177.827 177.300 -0.030 0.000 1.146 92 P CA 0.923 63.915 63.100 -0.181 0.000 0.808 92 P CB 0.387 31.982 31.700 -0.175 0.000 0.779 93 S N -1.560 114.209 115.700 0.116 0.000 2.574 93 S HA 0.097 4.567 4.470 0.000 0.000 0.242 93 S C 0.176 174.877 174.600 0.169 0.000 0.982 93 S CA -0.651 57.643 58.200 0.155 0.000 0.977 93 S CB -0.949 62.339 63.200 0.146 0.000 0.814 93 S HN 0.108 nan 8.310 nan 0.000 0.464 94 Y N 3.745 124.088 120.300 0.071 0.000 2.717 94 Y HA 0.161 4.711 4.550 0.000 0.000 0.330 94 Y C 0.061 175.952 175.900 -0.016 0.000 1.217 94 Y CA -0.313 57.787 58.100 -0.001 0.000 1.506 94 Y CB 0.139 38.595 38.460 -0.005 0.000 1.268 94 Y HN 0.082 nan 8.280 nan 0.000 0.561 95 N N 3.661 122.015 118.700 -0.576 0.000 2.511 95 N HA 0.091 4.831 4.740 0.000 0.000 0.249 95 N C 0.342 175.325 175.510 -0.878 0.000 0.971 95 N CA 0.229 52.927 53.050 -0.586 0.000 0.938 95 N CB 1.091 39.407 38.487 -0.284 0.000 1.131 95 N HN 0.732 nan 8.380 nan 0.000 0.505 96 S N 3.178 118.339 115.700 -0.898 0.000 2.469 96 S HA -0.121 4.349 4.470 0.000 0.000 0.238 96 S C 1.735 176.156 174.600 -0.299 0.000 0.998 96 S CA 0.454 58.319 58.200 -0.558 0.000 0.957 96 S CB 0.038 63.090 63.200 -0.246 0.000 0.764 96 S HN 0.633 nan 8.310 nan 0.000 0.514 97 R N 2.952 123.286 120.500 -0.278 0.000 2.062 97 R HA -0.096 4.244 4.340 0.000 0.000 0.231 97 R C 1.384 177.538 176.300 -0.243 0.000 1.136 97 R CA 1.941 57.916 56.100 -0.210 0.000 0.948 97 R CB -0.405 29.793 30.300 -0.169 0.000 0.845 97 R HN 0.690 nan 8.270 nan 0.000 0.430 98 N N 0.261 118.806 118.700 -0.258 0.000 2.184 98 N HA 0.015 4.755 4.740 0.000 0.000 0.206 98 N C 0.440 175.749 175.510 -0.334 0.000 1.151 98 N CA 0.077 52.947 53.050 -0.300 0.000 0.878 98 N CB 0.067 38.432 38.487 -0.204 0.000 1.014 98 N HN 0.337 nan 8.380 nan 0.000 0.512 99 L N -0.283 120.782 121.223 -0.263 0.000 4.040 99 L HA -0.231 4.109 4.340 0.000 0.000 0.410 99 L C -0.610 176.277 176.870 0.030 0.000 1.187 99 L CA 0.592 55.380 54.840 -0.087 0.000 0.956 99 L CB -1.878 40.108 42.059 -0.121 0.000 2.022 99 L HN 0.219 nan 8.230 nan 0.000 0.897 100 D N 1.353 121.729 120.400 -0.041 0.000 2.382 100 D HA 0.160 4.800 4.640 0.000 0.000 0.245 100 D C 0.992 177.330 176.300 0.064 0.000 1.120 100 D CA 0.417 54.429 54.000 0.020 0.000 0.890 100 D CB 0.421 41.207 40.800 -0.023 0.000 1.201 100 D HN 0.254 nan 8.370 nan 0.000 0.433 101 N N 2.438 121.170 118.700 0.054 0.000 2.758 101 N HA -0.221 4.519 4.740 0.000 0.000 0.248 101 N C -1.018 174.474 175.510 -0.030 0.000 1.076 101 N CA 0.420 53.408 53.050 -0.104 0.000 0.696 101 N CB -1.009 37.328 38.487 -0.250 0.000 0.979 101 N HN 0.517 nan 8.380 nan 0.000 0.550 102 D N 1.351 121.787 120.400 0.059 0.000 2.551 102 D HA 0.431 5.071 4.640 0.000 0.000 0.223 102 D C 0.025 176.254 176.300 -0.119 0.000 1.144 102 D CA 0.095 54.137 54.000 0.071 0.000 1.025 102 D CB -0.207 40.728 40.800 0.226 0.000 1.085 102 D HN 0.493 nan 8.370 nan 0.000 0.506 103 I N 1.954 122.381 120.570 -0.239 0.000 2.827 103 I HA 0.444 4.614 4.170 0.000 0.000 0.298 103 I C -1.822 174.249 176.117 -0.077 0.000 1.235 103 I CA -0.892 60.287 61.300 -0.202 0.000 1.021 103 I CB 1.793 39.537 38.000 -0.427 0.000 1.259 103 I HN 0.169 nan 8.210 nan 0.000 0.427 104 M N 6.965 126.603 119.600 0.063 0.000 2.421 104 M HA 0.519 5.000 4.480 0.000 0.000 0.287 104 M C -2.403 174.035 176.300 0.230 0.000 1.183 104 M CA -0.642 54.763 55.300 0.174 0.000 0.916 104 M CB 1.987 34.638 32.600 0.085 0.000 1.701 104 M HN 0.471 nan 8.290 nan 0.000 0.470 105 L N 4.672 126.072 121.223 0.295 0.000 2.329 105 L HA 0.670 5.010 4.340 0.000 0.000 0.279 105 L C -1.012 176.067 176.870 0.347 0.000 1.014 105 L CA -0.334 54.681 54.840 0.292 0.000 0.814 105 L CB 1.862 44.019 42.059 0.163 0.000 1.257 105 L HN 0.677 nan 8.230 nan 0.000 0.424 106 I N 3.077 123.843 120.570 0.326 0.000 2.418 106 I HA 0.361 4.531 4.170 0.000 0.000 0.287 106 I C -0.116 176.008 176.117 0.011 0.000 1.008 106 I CA -0.722 60.674 61.300 0.161 0.000 1.104 106 I CB 1.713 39.760 38.000 0.078 0.000 1.264 106 I HN 0.460 nan 8.210 nan 0.000 0.438 107 K N 6.826 127.025 120.400 -0.334 0.000 2.201 107 K HA 0.540 4.860 4.320 0.000 0.000 0.278 107 K C -0.888 175.442 176.600 -0.450 0.000 1.027 107 K CA -0.527 55.219 56.287 -0.901 0.000 0.909 107 K CB 0.933 32.736 32.500 -1.161 0.000 1.062 107 K HN 0.556 nan 8.250 nan 0.000 0.465 108 L N 3.184 124.165 121.223 -0.404 0.000 2.375 108 L HA 0.097 4.437 4.340 0.000 0.000 0.271 108 L C 1.672 178.425 176.870 -0.194 0.000 1.107 108 L CA -0.323 54.388 54.840 -0.216 0.000 0.806 108 L CB 1.610 43.582 42.059 -0.145 0.000 1.146 108 L HN 0.862 nan 8.230 nan 0.000 0.447 109 S N 1.066 116.694 115.700 -0.120 0.000 2.406 109 S HA -0.013 4.457 4.470 0.000 0.000 0.228 109 S C 0.590 175.147 174.600 -0.071 0.000 1.020 109 S CA 0.526 58.671 58.200 -0.092 0.000 0.965 109 S CB -0.018 63.147 63.200 -0.060 0.000 0.798 109 S HN 0.601 nan 8.310 nan 0.000 0.488 110 K N 1.573 121.939 120.400 -0.057 0.000 2.318 110 K HA 0.557 4.877 4.320 0.000 0.000 0.249 110 K C -3.239 173.338 176.600 -0.038 0.000 0.942 110 K CA -2.625 53.641 56.287 -0.035 0.000 0.808 110 K CB 1.660 34.153 32.500 -0.012 0.000 1.189 110 K HN -0.005 nan 8.250 nan 0.000 0.428 111 P HA 0.052 nan 4.420 nan 0.000 0.271 111 P C -1.104 176.202 177.300 0.010 0.000 1.216 111 P CA -0.306 62.789 63.100 -0.009 0.000 0.776 111 P CB 0.778 32.480 31.700 0.002 0.000 0.881 112 A N 2.723 125.556 122.820 0.021 0.000 2.371 112 A HA 0.378 4.698 4.320 0.000 0.000 0.257 112 A C 0.152 177.763 177.584 0.045 0.000 1.089 112 A CA -0.113 51.948 52.037 0.039 0.000 0.794 112 A CB -0.145 18.885 19.000 0.050 0.000 1.029 112 A HN 0.495 nan 8.150 nan 0.000 0.488 113 S N 2.035 117.766 115.700 0.051 0.000 2.448 113 S HA 0.412 4.882 4.470 0.000 0.000 0.279 113 S C -0.073 174.563 174.600 0.060 0.000 1.195 113 S CA -0.302 57.929 58.200 0.052 0.000 1.051 113 S CB -0.056 63.177 63.200 0.054 0.000 0.948 113 S HN 0.491 nan 8.310 nan 0.000 0.493 114 L N 4.174 125.428 121.223 0.052 0.000 2.357 114 L HA 0.587 4.927 4.340 0.000 0.000 0.273 114 L C 0.424 177.318 176.870 0.039 0.000 1.080 114 L CA -0.506 54.365 54.840 0.052 0.000 0.803 114 L CB 0.694 42.782 42.059 0.047 0.000 1.174 114 L HN 0.889 nan 8.230 nan 0.000 0.443 115 N N -1.597 117.118 118.700 0.025 0.000 3.465 115 N HA 0.054 4.794 4.740 0.000 0.000 0.332 115 N C 0.196 175.650 175.510 -0.093 0.000 1.492 115 N CA -0.202 52.840 53.050 -0.014 0.000 0.867 115 N CB 0.327 38.830 38.487 0.027 0.000 1.899 115 N HN 0.325 nan 8.380 nan 0.000 0.502 116 S N -1.661 113.888 115.700 -0.252 0.000 2.419 116 S HA -0.122 4.348 4.470 0.000 0.000 0.233 116 S C 0.843 175.118 174.600 -0.541 0.000 1.016 116 S CA 0.997 58.919 58.200 -0.464 0.000 0.974 116 S CB -0.774 61.998 63.200 -0.712 0.000 0.786 116 S HN 0.544 nan 8.310 nan 0.000 0.492 117 Y N 0.796 121.091 120.300 -0.009 0.000 2.481 117 Y HA 0.503 5.053 4.550 0.000 0.000 0.258 117 Y C 0.402 176.305 175.900 0.005 0.000 1.103 117 Y CA -0.607 57.480 58.100 -0.022 0.000 1.287 117 Y CB 0.483 38.931 38.460 -0.020 0.000 1.108 117 Y HN 0.064 nan 8.280 nan 0.000 0.529 118 V N 1.084 121.068 119.914 0.118 0.000 2.488 118 V HA 0.495 4.615 4.120 0.000 0.000 0.293 118 V C -0.464 175.676 176.094 0.076 0.000 1.027 118 V CA -0.828 61.535 62.300 0.104 0.000 0.862 118 V CB 1.313 33.205 31.823 0.115 0.000 1.008 118 V HN 0.169 nan 8.190 nan 0.000 0.428 119 S N 2.447 118.199 115.700 0.087 0.000 2.704 119 S HA 0.870 5.340 4.470 0.000 0.000 0.296 119 S C -0.191 174.497 174.600 0.147 0.000 1.138 119 S CA -0.429 57.828 58.200 0.096 0.000 0.875 119 S CB 2.256 65.505 63.200 0.081 0.000 1.151 119 S HN 0.855 nan 8.310 nan 0.000 0.500 120 T N -1.854 112.780 114.554 0.134 0.000 2.944 120 T HA 0.719 5.069 4.350 0.000 0.000 0.284 120 T C -0.410 174.373 174.700 0.138 0.000 1.010 120 T CA -0.762 61.423 62.100 0.140 0.000 1.025 120 T CB 1.318 70.244 68.868 0.097 0.000 1.079 120 T HN 1.013 nan 8.240 nan 0.000 0.516 121 V N 1.100 121.055 119.914 0.068 0.000 2.513 121 V HA 0.732 4.852 4.120 0.000 0.000 0.299 121 V C 0.392 176.458 176.094 -0.047 0.000 1.035 121 V CA -0.823 61.438 62.300 -0.065 0.000 0.889 121 V CB 0.861 32.443 31.823 -0.401 0.000 0.988 121 V HN 1.399 nan 8.190 nan 0.000 0.440 122 A N 6.639 129.432 122.820 -0.045 0.000 2.498 122 A HA 0.471 4.791 4.320 0.000 0.000 0.239 122 A C 0.014 177.576 177.584 -0.037 0.000 1.068 122 A CA -0.131 51.889 52.037 -0.028 0.000 0.766 122 A CB -0.064 18.922 19.000 -0.023 0.000 1.003 122 A HN 0.924 nan 8.150 nan 0.000 0.497 123 L N 3.460 124.671 121.223 -0.020 0.000 2.452 123 L HA 0.257 4.597 4.340 0.000 0.000 0.267 123 L C -1.603 175.260 176.870 -0.011 0.000 1.188 123 L CA -1.556 53.278 54.840 -0.010 0.000 0.821 123 L CB 0.513 42.570 42.059 -0.003 0.000 1.102 123 L HN 0.547 nan 8.230 nan 0.000 0.470 124 P HA 0.067 nan 4.420 nan 0.000 0.271 124 P C -0.810 176.484 177.300 -0.010 0.000 1.216 124 P CA -0.338 62.755 63.100 -0.011 0.000 0.771 124 P CB 1.086 32.784 31.700 -0.003 0.000 0.864 128 c N 2.266 120.829 118.600 -0.063 0.000 2.593 128 c HA 0.777 5.347 4.570 0.000 0.000 0.409 128 c C 1.422 175.435 174.090 -0.127 0.000 1.304 128 c CA 0.134 56.406 56.329 -0.095 0.000 2.007 128 c CB -0.480 41.978 42.510 -0.088 0.000 2.614 128 c HN 1.047 nan 8.230 nan 0.000 0.585 129 A N 3.889 126.596 122.820 -0.189 0.000 2.425 129 A HA 0.539 4.860 4.320 0.000 0.000 0.249 129 A C 0.604 178.063 177.584 -0.207 0.000 1.084 129 A CA -0.094 51.824 52.037 -0.198 0.000 0.781 129 A CB 0.231 19.080 19.000 -0.252 0.000 1.019 129 A HN 1.055 nan 8.150 nan 0.000 0.490 133 G N 1.363 110.117 108.800 -0.076 0.000 2.268 133 G HA2 -0.265 3.695 3.960 0.000 0.000 0.240 133 G HA3 -0.265 3.695 3.960 0.000 0.000 0.240 133 G C 0.171 175.031 174.900 -0.068 0.000 1.010 133 G CA 0.196 45.258 45.100 -0.063 0.000 0.618 133 G HN 0.998 nan 8.290 nan 0.000 0.516 134 T N 1.809 116.311 114.554 -0.086 0.000 2.902 134 T HA 0.427 4.777 4.350 0.000 0.000 0.301 134 T C 0.543 175.194 174.700 -0.082 0.000 1.012 134 T CA 0.456 62.505 62.100 -0.085 0.000 1.151 134 T CB 1.307 70.107 68.868 -0.114 0.000 0.946 134 T HN 0.551 nan 8.240 nan 0.000 0.542 135 R N 1.800 122.267 120.500 -0.054 0.000 2.349 135 R HA 0.588 4.929 4.340 0.000 0.000 0.299 135 R C -0.987 175.293 176.300 -0.033 0.000 1.027 135 R CA -0.255 55.824 56.100 -0.035 0.000 0.958 135 R CB 0.169 30.466 30.300 -0.004 0.000 1.047 135 R HN 0.775 nan 8.270 nan 0.000 0.468 136 c N 2.907 121.489 118.600 -0.029 0.000 3.318 136 c HA 0.626 5.196 4.570 0.000 0.000 0.329 136 c C -1.415 172.677 174.090 0.003 0.000 1.449 136 c CA -0.995 55.316 56.329 -0.030 0.000 1.397 136 c CB 1.616 44.083 42.510 -0.071 0.000 1.810 136 c HN 0.734 nan 8.230 nan 0.000 0.449 137 L N 1.705 122.933 121.223 0.009 0.000 2.381 137 L HA 0.824 5.164 4.340 0.000 0.000 0.274 137 L C -0.608 176.265 176.870 0.005 0.000 0.988 137 L CA -0.026 54.834 54.840 0.033 0.000 0.824 137 L CB 1.535 43.641 42.059 0.079 0.000 1.263 137 L HN 0.633 nan 8.230 nan 0.000 0.410 138 V N 2.181 122.083 119.914 -0.020 0.000 2.713 138 V HA 0.942 5.063 4.120 0.000 0.000 0.307 138 V C -0.047 176.009 176.094 -0.065 0.000 1.052 138 V CA -0.357 61.929 62.300 -0.023 0.000 0.967 138 V CB 1.426 33.253 31.823 0.007 0.000 1.019 138 V HN 0.900 nan 8.190 nan 0.000 0.459 139 S N 0.292 115.949 115.700 -0.072 0.000 2.556 139 S HA 1.004 5.474 4.470 0.000 0.000 0.271 139 S C -0.343 174.132 174.600 -0.207 0.000 1.135 139 S CA -0.148 57.931 58.200 -0.202 0.000 0.858 139 S CB 1.903 64.948 63.200 -0.259 0.000 1.114 139 S HN 1.909 nan 8.310 nan 0.000 0.468 140 G N -0.162 108.423 108.800 -0.358 0.000 2.322 140 G HA2 0.427 4.387 3.960 0.000 0.000 0.295 140 G HA3 0.427 4.387 3.960 0.000 0.000 0.295 140 G C -1.614 173.040 174.900 -0.410 0.000 1.369 140 G CA -0.789 44.126 45.100 -0.308 0.000 0.821 140 G HN 0.637 nan 8.290 nan 0.000 0.536 141 W N 1.413 122.659 121.300 -0.090 0.000 2.937 141 W HA 0.429 5.089 4.660 0.000 0.000 0.435 141 W C 0.917 177.459 176.519 0.039 0.000 0.912 141 W CA -0.237 57.021 57.345 -0.146 0.000 2.209 141 W CB 0.860 30.046 29.460 -0.457 0.000 1.144 141 W HN 0.786 nan 8.180 nan 0.000 0.762 142 G N 1.039 109.984 108.800 0.241 0.000 2.588 142 G HA2 -0.033 3.927 3.960 0.000 0.000 0.281 142 G HA3 -0.033 3.927 3.960 0.000 0.000 0.281 142 G C 0.088 174.975 174.900 -0.021 0.000 1.236 142 G CA -0.478 44.779 45.100 0.261 0.000 0.969 142 G HN -0.066 nan 8.290 nan 0.000 0.504 143 N N -0.688 117.840 118.700 -0.287 0.000 2.356 143 N HA -0.035 4.705 4.740 0.000 0.000 0.252 143 N C 1.376 176.707 175.510 -0.297 0.000 1.241 143 N CA 0.071 52.709 53.050 -0.687 0.000 0.861 143 N CB 0.634 38.825 38.487 -0.493 0.000 1.075 143 N HN 0.336 nan 8.380 nan 0.000 0.461 144 L N 0.600 121.655 121.223 -0.281 0.000 2.509 144 L HA 0.125 4.465 4.340 0.000 0.000 0.222 144 L C 0.921 177.730 176.870 -0.101 0.000 1.123 144 L CA 0.223 54.979 54.840 -0.140 0.000 0.856 144 L CB -0.072 41.925 42.059 -0.103 0.000 0.985 144 L HN 0.373 nan 8.230 nan 0.000 0.456 145 S N -0.933 114.696 115.700 -0.119 0.000 2.526 145 S HA 0.563 5.033 4.470 0.000 0.000 0.293 145 S C 0.668 175.238 174.600 -0.050 0.000 1.092 145 S CA -0.377 57.783 58.200 -0.067 0.000 0.980 145 S CB 1.900 65.065 63.200 -0.057 0.000 1.048 145 S HN 0.138 nan 8.310 nan 0.000 0.483 146 G N 1.090 109.879 108.800 -0.018 0.000 3.042 146 G HA2 0.161 4.121 3.960 0.000 0.000 0.212 146 G HA3 0.161 4.121 3.960 0.000 0.000 0.212 146 G C 0.801 175.707 174.900 0.009 0.000 1.166 146 G CA 0.476 45.579 45.100 0.004 0.000 0.767 146 G HN 0.975 nan 8.290 nan 0.000 0.546 147 S N -1.313 114.388 115.700 0.001 0.000 2.787 147 S HA 0.369 4.839 4.470 0.000 0.000 0.255 147 S C 0.464 175.069 174.600 0.007 0.000 1.051 147 S CA 0.015 58.220 58.200 0.008 0.000 1.124 147 S CB 0.706 63.910 63.200 0.007 0.000 1.104 147 S HN 0.126 nan 8.310 nan 0.000 0.623 148 S N 0.933 116.632 115.700 -0.002 0.000 2.627 148 S HA 0.665 5.135 4.470 0.000 0.000 0.283 148 S C -0.847 173.752 174.600 -0.002 0.000 1.127 148 S CA -0.749 57.454 58.200 0.005 0.000 0.863 148 S CB 1.727 64.927 63.200 -0.000 0.000 1.121 148 S HN 0.151 nan 8.310 nan 0.000 0.479 149 S N 2.683 118.409 115.700 0.044 0.000 2.399 149 S HA 0.423 4.893 4.470 0.000 0.000 0.301 149 S C -0.485 174.158 174.600 0.070 0.000 1.093 149 S CA -0.661 57.607 58.200 0.114 0.000 1.077 149 S CB -0.482 62.857 63.200 0.232 0.000 0.980 149 S HN 0.582 nan 8.310 nan 0.000 0.494 150 N N 2.794 121.394 118.700 -0.167 0.000 2.607 150 N HA 0.247 4.988 4.740 0.000 0.000 0.271 150 N C -1.982 173.359 175.510 -0.282 0.000 1.142 150 N CA -0.162 52.821 53.050 -0.112 0.000 0.810 150 N CB 1.031 39.456 38.487 -0.105 0.000 1.306 150 N HN 0.441 nan 8.380 nan 0.000 0.536 151 Y N 2.110 122.434 120.300 0.041 0.000 2.377 151 Y HA 0.494 5.044 4.550 0.000 0.000 0.339 151 Y C -1.562 174.373 175.900 0.059 0.000 1.011 151 Y CA -1.355 56.778 58.100 0.055 0.000 1.093 151 Y CB 1.348 39.842 38.460 0.057 0.000 1.201 151 Y HN 0.353 nan 8.280 nan 0.000 0.455 152 P HA 0.224 nan 4.420 nan 0.000 0.278 152 P C -0.593 176.833 177.300 0.210 0.000 1.258 152 P CA -0.303 62.894 63.100 0.161 0.000 0.811 152 P CB 1.972 33.740 31.700 0.115 0.000 1.063 153 D N -0.795 119.706 120.400 0.168 0.000 2.277 153 D HA 0.005 4.646 4.640 0.000 0.000 0.209 153 D C 0.609 177.075 176.300 0.276 0.000 0.970 153 D CA 1.205 55.298 54.000 0.155 0.000 0.874 153 D CB -0.049 40.809 40.800 0.096 0.000 0.982 153 D HN 0.496 nan 8.370 nan 0.000 0.504 154 T N -0.275 114.421 114.554 0.237 0.000 2.867 154 T HA 0.432 4.782 4.350 0.000 0.000 0.282 154 T C 0.161 174.893 174.700 0.054 0.000 1.000 154 T CA -0.955 61.279 62.100 0.224 0.000 1.042 154 T CB 2.039 70.984 68.868 0.128 0.000 0.973 154 T HN -0.160 nan 8.240 nan 0.000 0.465 155 L N 3.262 124.396 121.223 -0.149 0.000 2.559 155 L HA 0.233 4.573 4.340 0.000 0.000 0.274 155 L C 0.211 176.768 176.870 -0.521 0.000 1.205 155 L CA 0.498 54.870 54.840 -0.780 0.000 0.907 155 L CB -0.107 41.326 42.059 -1.043 0.000 1.153 155 L HN 0.581 nan 8.230 nan 0.000 0.490 156 R N 4.004 124.196 120.500 -0.514 0.000 2.540 156 R HA 0.542 4.883 4.340 0.000 0.000 0.287 156 R C -0.881 175.131 176.300 -0.480 0.000 0.980 156 R CA -0.506 55.355 56.100 -0.398 0.000 0.966 156 R CB 1.160 31.299 30.300 -0.269 0.000 1.106 156 R HN 0.636 nan 8.270 nan 0.000 0.480 157 c N 1.940 120.154 118.600 -0.644 0.000 2.707 157 c HA 0.713 5.283 4.570 0.000 0.000 0.313 157 c C -0.909 172.735 174.090 -0.743 0.000 1.209 157 c CA -0.680 55.220 56.329 -0.716 0.000 1.635 157 c CB 1.739 43.710 42.510 -0.898 0.000 2.206 157 c HN 0.700 nan 8.230 nan 0.000 0.485 158 L N 2.722 123.753 121.223 -0.321 0.000 2.543 158 L HA 0.516 4.856 4.340 0.000 0.000 0.265 158 L C -1.380 175.548 176.870 0.098 0.000 0.945 158 L CA 0.117 54.928 54.840 -0.047 0.000 0.869 158 L CB 1.655 43.722 42.059 0.013 0.000 1.294 158 L HN 0.643 nan 8.230 nan 0.000 0.405 159 D N 6.304 126.848 120.400 0.239 0.000 2.225 159 D HA 0.616 5.256 4.640 0.000 0.000 0.248 159 D C -0.576 175.859 176.300 0.225 0.000 1.096 159 D CA 0.089 54.211 54.000 0.203 0.000 0.863 159 D CB 1.854 42.784 40.800 0.217 0.000 1.156 159 D HN 0.674 nan 8.370 nan 0.000 0.450 160 L N -0.572 120.710 121.223 0.098 0.000 2.518 160 L HA 0.716 5.056 4.340 0.000 0.000 0.257 160 L C -3.232 173.554 176.870 -0.140 0.000 0.980 160 L CA -2.005 52.812 54.840 -0.038 0.000 0.837 160 L CB 3.057 45.072 42.059 -0.075 0.000 1.410 160 L HN 0.032 nan 8.230 nan 0.000 0.410 161 P HA 0.441 nan 4.420 nan 0.000 0.290 161 P C -0.598 176.605 177.300 -0.162 0.000 1.283 161 P CA -0.538 62.454 63.100 -0.180 0.000 0.869 161 P CB 2.061 33.660 31.700 -0.169 0.000 1.100 162 I N 2.076 122.575 120.570 -0.119 0.000 2.588 162 I HA 0.081 4.251 4.170 0.000 0.000 0.283 162 I C 0.885 176.965 176.117 -0.061 0.000 1.119 162 I CA -0.100 61.153 61.300 -0.078 0.000 1.419 162 I CB 0.067 37.951 38.000 -0.193 0.000 1.394 162 I HN 0.144 nan 8.210 nan 0.000 0.562 163 L N 4.992 126.214 121.223 -0.002 0.000 2.387 163 L HA 0.350 4.690 4.340 0.000 0.000 0.266 163 L C 0.635 177.507 176.870 0.004 0.000 1.059 163 L CA -0.626 54.206 54.840 -0.013 0.000 0.801 163 L CB 1.505 43.562 42.059 -0.004 0.000 1.223 163 L HN 0.678 nan 8.230 nan 0.000 0.456 164 S N -0.397 115.300 115.700 -0.005 0.000 2.593 164 S HA 0.088 4.558 4.470 0.000 0.000 0.269 164 S C 1.022 175.634 174.600 0.019 0.000 1.334 164 S CA -0.499 57.700 58.200 -0.001 0.000 1.015 164 S CB 1.281 64.477 63.200 -0.006 0.000 0.912 164 S HN 0.601 nan 8.310 nan 0.000 0.541 165 S N 2.050 117.762 115.700 0.021 0.000 2.383 165 S HA -0.131 4.339 4.470 0.000 0.000 0.229 165 S C 2.145 176.763 174.600 0.029 0.000 1.030 165 S CA 1.570 59.791 58.200 0.035 0.000 1.002 165 S CB -0.792 62.425 63.200 0.028 0.000 0.829 165 S HN 0.784 nan 8.310 nan 0.000 0.467 166 S N 2.024 117.734 115.700 0.016 0.000 2.368 166 S HA -0.083 4.387 4.470 0.000 0.000 0.225 166 S C 2.190 176.795 174.600 0.008 0.000 1.030 166 S CA 1.327 59.533 58.200 0.012 0.000 0.999 166 S CB -0.474 62.729 63.200 0.005 0.000 0.844 166 S HN 0.524 nan 8.310 nan 0.000 0.459 167 S N 0.549 116.252 115.700 0.004 0.000 2.383 167 S HA -0.126 4.344 4.470 0.000 0.000 0.227 167 S C 2.119 176.716 174.600 -0.004 0.000 1.026 167 S CA 0.918 59.114 58.200 -0.006 0.000 0.981 167 S CB -0.659 62.537 63.200 -0.007 0.000 0.818 167 S HN 0.678 nan 8.310 nan 0.000 0.472 168 c N 2.561 121.176 118.600 0.025 0.000 2.446 168 c HA -0.002 4.568 4.570 0.000 0.000 0.277 168 c C 2.553 176.685 174.090 0.071 0.000 1.275 168 c CA 0.656 57.019 56.329 0.057 0.000 1.727 168 c CB -1.544 41.014 42.510 0.079 0.000 2.010 168 c HN 0.535 nan 8.230 nan 0.000 0.486 169 N N 0.625 119.358 118.700 0.055 0.000 2.331 169 N HA -0.076 4.664 4.740 0.000 0.000 0.180 169 N C 1.928 177.456 175.510 0.030 0.000 1.019 169 N CA 1.624 54.709 53.050 0.060 0.000 0.881 169 N CB -0.212 38.304 38.487 0.049 0.000 0.972 169 N HN 0.743 nan 8.380 nan 0.000 0.435 170 S N 0.290 115.990 115.700 -0.001 0.000 2.436 170 S HA 0.119 4.590 4.470 0.000 0.000 0.228 170 S C 2.126 176.681 174.600 -0.076 0.000 1.014 170 S CA 0.614 58.800 58.200 -0.022 0.000 0.950 170 S CB -0.039 63.149 63.200 -0.021 0.000 0.784 170 S HN 0.265 nan 8.310 nan 0.000 0.504 171 A N 0.598 123.334 122.820 -0.141 0.000 1.898 171 A HA 0.167 4.487 4.320 0.000 0.000 0.216 171 A C 0.587 177.842 177.584 -0.548 0.000 1.181 171 A CA 0.712 52.530 52.037 -0.364 0.000 0.620 171 A CB -0.527 18.182 19.000 -0.486 0.000 0.819 171 A HN 0.617 nan 8.150 nan 0.000 0.442 172 Y N -0.600 119.669 120.300 -0.051 0.000 2.562 172 Y HA 0.348 4.898 4.550 0.000 0.000 0.363 172 Y C -2.759 173.155 175.900 0.023 0.000 0.991 172 Y CA -3.299 54.779 58.100 -0.036 0.000 1.121 172 Y CB 0.262 38.691 38.460 -0.052 0.000 1.159 172 Y HN 0.111 nan 8.280 nan 0.000 0.651 173 P HA 0.097 nan 4.420 nan 0.000 0.262 173 P C 1.004 178.368 177.300 0.106 0.000 1.199 173 P CA 1.353 64.509 63.100 0.093 0.000 0.763 173 P CB 0.674 32.411 31.700 0.062 0.000 0.790 174 G N 3.307 112.161 108.800 0.089 0.000 2.168 174 G HA2 -0.322 3.638 3.960 0.000 0.000 0.263 174 G HA3 -0.322 3.638 3.960 0.000 0.000 0.263 174 G C 0.678 175.625 174.900 0.077 0.000 0.977 174 G CA 0.187 45.330 45.100 0.071 0.000 0.659 174 G HN 0.577 nan 8.290 nan 0.000 0.533 175 Q N -0.884 118.990 119.800 0.124 0.000 2.217 175 Q HA 0.360 4.700 4.340 0.000 0.000 0.217 175 Q C 0.581 176.684 176.000 0.172 0.000 0.844 175 Q CA -0.198 55.675 55.803 0.116 0.000 0.957 175 Q CB 1.048 29.878 28.738 0.153 0.000 1.127 175 Q HN 0.490 nan 8.270 nan 0.000 0.503 176 I N 2.524 123.192 120.570 0.164 0.000 2.315 176 I HA 0.147 4.317 4.170 0.000 0.000 0.291 176 I C 0.890 177.070 176.117 0.105 0.000 1.006 176 I CA 0.067 61.459 61.300 0.152 0.000 1.265 176 I CB 0.710 38.786 38.000 0.127 0.000 1.387 176 I HN 0.071 nan 8.210 nan 0.000 0.475 177 T N 1.585 116.199 114.554 0.101 0.000 2.884 177 T HA 0.247 4.597 4.350 0.000 0.000 0.277 177 T C 1.256 175.999 174.700 0.071 0.000 0.976 177 T CA -0.205 61.936 62.100 0.069 0.000 0.956 177 T CB 1.068 69.969 68.868 0.054 0.000 1.113 177 T HN 0.559 nan 8.240 nan 0.000 0.554 178 S N 0.112 115.842 115.700 0.049 0.000 2.547 178 S HA -0.056 4.414 4.470 0.000 0.000 0.235 178 S C 1.042 175.676 174.600 0.057 0.000 0.980 178 S CA 0.182 58.408 58.200 0.043 0.000 0.941 178 S CB -0.636 62.572 63.200 0.013 0.000 0.763 178 S HN 0.703 nan 8.310 nan 0.000 0.532 179 N N 0.877 119.624 118.700 0.079 0.000 2.276 179 N HA 0.362 5.102 4.740 0.000 0.000 0.212 179 N C -0.427 175.191 175.510 0.179 0.000 1.127 179 N CA 0.259 53.388 53.050 0.130 0.000 0.834 179 N CB 0.222 38.805 38.487 0.161 0.000 1.014 179 N HN 0.520 nan 8.380 nan 0.000 0.491 180 M N 0.304 119.997 119.600 0.155 0.000 2.572 180 M HA 0.462 4.942 4.480 0.000 0.000 0.299 180 M C -1.262 175.148 176.300 0.184 0.000 1.205 180 M CA -1.028 54.342 55.300 0.115 0.000 0.876 180 M CB 2.529 35.175 32.600 0.077 0.000 1.728 180 M HN -0.049 nan 8.290 nan 0.000 0.458 181 F N -0.879 119.102 119.950 0.052 0.000 2.626 181 F HA 0.852 5.379 4.527 0.000 0.000 0.311 181 F C -1.389 174.443 175.800 0.054 0.000 1.088 181 F CA -1.228 56.796 58.000 0.039 0.000 0.949 181 F CB 0.803 39.823 39.000 0.034 0.000 1.322 181 F HN 0.482 nan 8.300 nan 0.000 0.461 182 c N 2.063 120.803 118.600 0.233 0.000 2.365 182 c HA 0.935 5.505 4.570 0.000 0.000 0.349 182 c C 0.050 174.305 174.090 0.275 0.000 1.191 182 c CA -0.087 56.326 56.329 0.140 0.000 2.114 182 c CB 0.673 43.230 42.510 0.079 0.000 2.367 182 c HN 1.072 nan 8.230 nan 0.000 0.530 183 A N 2.113 125.072 122.820 0.231 0.000 2.547 183 A HA 0.672 4.992 4.320 0.000 0.000 0.279 183 A C -1.065 176.532 177.584 0.022 0.000 1.088 183 A CA -0.348 51.751 52.037 0.103 0.000 0.796 183 A CB 0.136 19.143 19.000 0.011 0.000 1.308 183 A HN 0.650 nan 8.150 nan 0.000 0.415 184 F N 3.233 123.210 119.950 0.044 0.000 2.424 184 F HA 0.290 4.818 4.527 0.000 0.000 0.356 184 F C 1.602 177.413 175.800 0.017 0.000 1.110 184 F CA -0.785 57.232 58.000 0.028 0.000 1.161 184 F CB 1.184 40.199 39.000 0.026 0.000 1.115 184 F HN 0.512 nan 8.300 nan 0.000 0.507 185 M N 1.453 121.130 119.600 0.130 0.000 2.374 185 M HA -0.110 4.370 4.480 0.000 0.000 0.264 185 M C 1.383 177.732 176.300 0.080 0.000 1.067 185 M CA 1.198 56.539 55.300 0.069 0.000 1.103 185 M CB -0.843 31.775 32.600 0.031 0.000 1.402 185 M HN 0.560 nan 8.290 nan 0.000 0.444 186 E N 0.379 120.650 120.200 0.118 0.000 2.427 186 E HA 0.303 4.653 4.350 0.000 0.000 0.196 186 E C 0.876 177.519 176.600 0.070 0.000 1.028 186 E CA 0.459 56.905 56.400 0.077 0.000 0.864 186 E CB -0.367 29.370 29.700 0.063 0.000 0.813 186 E HN 0.482 nan 8.360 nan 0.000 0.514 187 G N 1.658 110.526 108.800 0.115 0.000 3.153 187 G HA2 -0.249 3.711 3.960 0.000 0.000 0.686 187 G HA3 -0.249 3.711 3.960 0.000 0.000 0.686 187 G C -0.870 174.061 174.900 0.053 0.000 0.995 187 G CA -0.459 44.699 45.100 0.096 0.000 0.783 187 G HN 0.166 nan 8.290 nan 0.000 0.551 188 K N 0.482 120.879 120.400 -0.004 0.000 6.677 188 K HA -0.031 4.289 4.320 0.000 0.000 0.638 188 K C -0.210 176.518 176.600 0.214 0.000 2.505 188 K CA 1.774 58.090 56.287 0.049 0.000 1.869 188 K CB 0.012 32.451 32.500 -0.102 0.000 1.896 188 K HN 1.066 nan 8.250 nan 0.000 0.278 189 D N -0.195 120.299 120.400 0.157 0.000 2.694 189 D HA 0.256 4.896 4.640 0.000 0.000 0.260 189 D C -0.897 175.471 176.300 0.113 0.000 1.250 189 D CA 0.094 54.190 54.000 0.159 0.000 0.763 189 D CB 1.304 42.176 40.800 0.121 0.000 1.311 189 D HN 0.353 nan 8.370 nan 0.000 0.420 190 S N -0.169 115.607 115.700 0.127 0.000 2.661 190 S HA 0.757 5.227 4.470 0.000 0.000 0.265 190 S C 0.211 174.845 174.600 0.057 0.000 1.225 190 S CA -0.381 57.874 58.200 0.093 0.000 0.986 190 S CB 1.395 64.682 63.200 0.146 0.000 1.008 190 S HN 0.745 nan 8.310 nan 0.000 0.565 191 c N -0.890 117.745 118.600 0.057 0.000 3.276 191 c HA 0.426 4.996 4.570 0.000 0.000 0.370 191 c C -1.182 172.969 174.090 0.101 0.000 1.624 191 c CA -0.575 55.789 56.329 0.057 0.000 1.179 191 c CB 0.586 43.108 42.510 0.020 0.000 1.909 191 c HN 1.017 nan 8.230 nan 0.000 0.434 192 Q N 0.586 120.461 119.800 0.124 0.000 2.349 192 Q HA 0.362 4.702 4.340 0.000 0.000 0.287 192 Q C 1.145 177.319 176.000 0.291 0.000 1.044 192 Q CA 1.539 57.461 55.803 0.198 0.000 0.918 192 Q CB 0.327 29.195 28.738 0.218 0.000 1.242 192 Q HN 1.444 nan 8.270 nan 0.000 0.405 193 G N 2.568 111.551 108.800 0.305 0.000 2.241 193 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 193 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 193 G C 0.413 175.533 174.900 0.368 0.000 0.998 193 G CA 0.275 45.606 45.100 0.385 0.000 0.621 193 G HN 0.712 nan 8.290 nan 0.000 0.519 194 D N 1.042 121.593 120.400 0.253 0.000 2.348 194 D HA 0.176 4.816 4.640 0.000 0.000 0.211 194 D C 1.279 177.675 176.300 0.160 0.000 0.998 194 D CA 0.686 54.805 54.000 0.198 0.000 0.873 194 D CB 0.085 40.963 40.800 0.131 0.000 0.925 194 D HN 0.369 nan 8.370 nan 0.000 0.524 195 S N -0.277 115.518 115.700 0.158 0.000 2.593 195 S HA 0.265 4.736 4.470 0.000 0.000 0.300 195 S C 1.559 176.171 174.600 0.020 0.000 1.267 195 S CA 0.828 59.104 58.200 0.126 0.000 1.065 195 S CB 0.835 64.169 63.200 0.223 0.000 0.807 195 S HN 0.490 nan 8.310 nan 0.000 0.499 196 G N 2.402 111.206 108.800 0.006 0.000 2.241 196 G HA2 -0.182 3.778 3.960 0.000 0.000 0.244 196 G HA3 -0.182 3.778 3.960 0.000 0.000 0.244 196 G C 0.418 175.344 174.900 0.044 0.000 0.998 196 G CA -0.107 44.981 45.100 -0.020 0.000 0.621 196 G HN 1.123 nan 8.290 nan 0.000 0.519 197 G N 0.836 109.687 108.800 0.084 0.000 2.599 197 G HA2 0.605 4.565 3.960 0.000 0.000 0.264 197 G HA3 0.605 4.565 3.960 0.000 0.000 0.264 197 G C -2.033 172.932 174.900 0.109 0.000 1.200 197 G CA -0.294 44.868 45.100 0.105 0.000 0.896 197 G HN 0.346 nan 8.290 nan 0.000 0.536 198 P HA 0.302 nan 4.420 nan 0.000 0.288 198 P C -0.763 176.561 177.300 0.040 0.000 1.267 198 P CA -0.408 62.734 63.100 0.071 0.000 0.815 198 P CB 1.945 33.682 31.700 0.062 0.000 0.989 199 V N 4.276 124.188 119.914 -0.005 0.000 2.313 199 V HA 0.190 4.310 4.120 0.000 0.000 0.278 199 V C 0.350 176.411 176.094 -0.054 0.000 1.017 199 V CA -0.597 61.664 62.300 -0.065 0.000 0.823 199 V CB 1.567 33.287 31.823 -0.172 0.000 1.010 199 V HN 0.285 nan 8.190 nan 0.000 0.443 200 V N 4.334 124.207 119.914 -0.067 0.000 2.435 200 V HA 0.461 4.581 4.120 0.000 0.000 0.290 200 V C -0.164 175.895 176.094 -0.059 0.000 1.030 200 V CA -0.355 61.880 62.300 -0.108 0.000 0.881 200 V CB 1.702 33.407 31.823 -0.196 0.000 0.983 200 V HN 0.958 nan 8.190 nan 0.000 0.445 201 c N 4.581 123.139 118.600 -0.069 0.000 2.364 201 c HA 0.485 5.055 4.570 0.000 0.000 0.324 201 c C 0.455 174.515 174.090 -0.050 0.000 1.234 201 c CA -1.169 55.124 56.329 -0.059 0.000 1.417 201 c CB 0.392 42.849 42.510 -0.088 0.000 2.101 201 c HN 0.976 nan 8.230 nan 0.000 0.466 202 N N 1.876 120.559 118.700 -0.028 0.000 2.725 202 N HA -0.188 4.553 4.740 0.000 0.000 0.251 202 N C 1.048 176.545 175.510 -0.021 0.000 1.031 202 N CA 1.794 54.831 53.050 -0.021 0.000 0.720 202 N CB -1.210 37.260 38.487 -0.030 0.000 0.930 202 N HN 1.662 nan 8.380 nan 0.000 0.543 203 G N -1.491 107.299 108.800 -0.017 0.000 2.184 203 G HA2 -0.344 3.616 3.960 0.000 0.000 0.264 203 G HA3 -0.344 3.616 3.960 0.000 0.000 0.264 203 G C 0.049 174.914 174.900 -0.058 0.000 0.975 203 G CA 1.044 46.133 45.100 -0.019 0.000 0.642 203 G HN 0.600 nan 8.290 nan 0.000 0.536 210 Q N 2.480 122.283 119.800 0.004 0.000 2.392 210 Q HA 0.512 4.852 4.340 0.000 0.000 0.219 210 Q C 0.568 176.727 176.000 0.266 0.000 0.895 210 Q CA 0.809 56.644 55.803 0.053 0.000 0.929 210 Q CB 1.849 30.537 28.738 -0.084 0.000 1.077 210 Q HN 0.779 nan 8.270 nan 0.000 0.532 211 G N -0.292 108.664 108.800 0.260 0.000 2.690 211 G HA2 0.531 4.491 3.960 0.000 0.000 0.291 211 G HA3 0.531 4.491 3.960 0.000 0.000 0.291 211 G C -1.565 173.427 174.900 0.154 0.000 1.403 211 G CA -0.338 44.945 45.100 0.304 0.000 0.864 211 G HN -0.080 nan 8.290 nan 0.000 0.480 212 V N 0.709 120.716 119.914 0.154 0.000 2.487 212 V HA 0.352 4.472 4.120 0.000 0.000 0.298 212 V C 0.267 176.481 176.094 0.199 0.000 1.028 212 V CA -0.739 61.644 62.300 0.138 0.000 0.860 212 V CB 1.763 33.631 31.823 0.076 0.000 0.991 212 V HN 0.644 nan 8.190 nan 0.000 0.427 213 V N 4.148 124.197 119.914 0.224 0.000 2.509 213 V HA 0.073 4.193 4.120 0.000 0.000 0.297 213 V C 1.101 177.208 176.094 0.021 0.000 1.014 213 V CA 1.302 63.667 62.300 0.108 0.000 1.127 213 V CB 0.708 32.616 31.823 0.143 0.000 0.925 213 V HN 1.082 nan 8.190 nan 0.000 0.480 214 S N 5.157 120.779 115.700 -0.131 0.000 3.066 214 S HA 0.341 4.811 4.470 0.000 0.000 0.235 214 S C 0.032 174.730 174.600 0.163 0.000 0.995 214 S CA 0.034 58.302 58.200 0.113 0.000 0.835 214 S CB 0.511 63.769 63.200 0.096 0.000 0.814 214 S HN 0.877 nan 8.310 nan 0.000 0.594 215 W N -0.067 121.080 121.300 -0.256 0.000 2.923 215 W HA 0.648 5.308 4.660 0.000 0.000 0.373 215 W C -0.527 175.828 176.519 -0.273 0.000 1.205 215 W CA -0.482 56.726 57.345 -0.229 0.000 1.180 215 W CB 0.345 29.669 29.460 -0.226 0.000 1.477 215 W HN 0.578 nan 8.180 nan 0.000 0.581 216 G N -0.266 108.587 108.800 0.089 0.000 2.368 216 G HA2 0.460 4.420 3.960 0.000 0.000 0.293 216 G HA3 0.460 4.420 3.960 0.000 0.000 0.293 216 G C -2.463 172.701 174.900 0.440 0.000 1.467 216 G CA -0.847 44.207 45.100 -0.077 0.000 0.804 216 G HN 0.423 nan 8.290 nan 0.000 0.535 220 c N 0.719 119.374 118.600 0.091 0.000 3.327 220 c HA 0.788 5.358 4.570 0.000 0.000 0.192 220 c C -0.182 173.947 174.090 0.065 0.000 1.603 220 c CA -0.397 55.975 56.329 0.073 0.000 1.222 220 c CB -1.044 41.495 42.510 0.048 0.000 1.981 220 c HN 0.656 nan 8.230 nan 0.000 0.563 221 Q N -0.123 119.722 119.800 0.075 0.000 2.920 221 Q HA 0.144 4.484 4.340 0.000 0.000 0.255 221 Q C -0.995 175.038 176.000 0.056 0.000 0.976 221 Q CA -0.721 55.121 55.803 0.064 0.000 0.862 221 Q CB 1.193 29.978 28.738 0.078 0.000 1.952 221 Q HN 0.592 nan 8.270 nan 0.000 0.489 222 R N 1.540 122.064 120.500 0.040 0.000 2.537 222 R HA 0.063 4.403 4.340 0.000 0.000 0.280 222 R C -0.036 176.268 176.300 0.007 0.000 1.058 222 R CA 0.580 56.697 56.100 0.029 0.000 1.057 222 R CB 0.208 30.522 30.300 0.022 0.000 0.973 222 R HN 0.675 nan 8.270 nan 0.000 0.438 223 N N 2.140 120.834 118.700 -0.011 0.000 2.708 223 N HA -0.170 4.570 4.740 0.000 0.000 0.251 223 N C -1.252 174.164 175.510 -0.157 0.000 1.123 223 N CA 1.237 54.247 53.050 -0.067 0.000 0.739 223 N CB -0.350 38.095 38.487 -0.070 0.000 1.113 223 N HN 0.588 nan 8.380 nan 0.000 0.561 224 K N -0.231 120.113 120.400 -0.093 0.000 2.954 224 K HA 0.285 4.605 4.320 0.000 0.000 0.171 224 K C -2.366 174.256 176.600 0.038 0.000 1.079 224 K CA -1.114 55.106 56.287 -0.112 0.000 0.908 224 K CB 1.924 34.464 32.500 0.067 0.000 1.142 224 K HN 0.158 nan 8.250 nan 0.000 0.613 225 P HA 0.063 nan 4.420 nan 0.000 0.274 225 P C 0.445 177.763 177.300 0.030 0.000 1.256 225 P CA -0.137 62.999 63.100 0.061 0.000 0.795 225 P CB 0.804 32.526 31.700 0.036 0.000 1.038 226 G N -0.381 108.402 108.800 -0.029 0.000 2.491 226 G HA2 0.401 4.361 3.960 0.000 0.000 0.242 226 G HA3 0.401 4.361 3.960 0.000 0.000 0.242 226 G C -0.600 173.978 174.900 -0.536 0.000 1.266 226 G CA -0.342 44.568 45.100 -0.317 0.000 0.844 226 G HN 0.347 nan 8.290 nan 0.000 0.571 227 V N 1.899 121.190 119.914 -1.039 0.000 2.495 227 V HA 0.482 4.602 4.120 0.000 0.000 0.298 227 V C -0.966 174.427 176.094 -1.169 0.000 1.031 227 V CA -0.618 61.033 62.300 -1.082 0.000 0.871 227 V CB 1.121 31.899 31.823 -1.743 0.000 0.988 227 V HN 0.653 nan 8.190 nan 0.000 0.432 228 Y N 0.709 120.595 120.300 -0.690 0.000 2.499 228 Y HA 0.490 5.040 4.550 0.000 0.000 0.347 228 Y C 0.786 176.374 175.900 -0.519 0.000 0.987 228 Y CA -0.857 56.839 58.100 -0.674 0.000 1.044 228 Y CB 1.945 39.728 38.460 -1.129 0.000 1.245 228 Y HN 0.542 nan 8.280 nan 0.000 0.461 229 T N 2.369 116.873 114.554 -0.083 0.000 2.870 229 T HA 0.065 4.415 4.350 0.000 0.000 0.300 229 T C -0.019 174.799 174.700 0.196 0.000 0.989 229 T CA -0.486 61.649 62.100 0.057 0.000 1.139 229 T CB 0.193 69.093 68.868 0.052 0.000 0.920 229 T HN 0.381 nan 8.240 nan 0.000 0.537 230 K N 3.661 124.273 120.400 0.353 0.000 2.183 230 K HA 0.224 4.544 4.320 0.000 0.000 0.272 230 K C 0.932 177.786 176.600 0.423 0.000 1.113 230 K CA -0.322 56.264 56.287 0.498 0.000 0.949 230 K CB -0.095 32.642 32.500 0.395 0.000 1.365 230 K HN 0.385 nan 8.250 nan 0.000 0.420 231 V N 3.344 123.488 119.914 0.384 0.000 2.594 231 V HA -0.294 3.827 4.120 0.000 0.000 0.253 231 V C 2.194 178.454 176.094 0.276 0.000 1.069 231 V CA 1.676 64.192 62.300 0.359 0.000 1.082 231 V CB -0.869 31.091 31.823 0.228 0.000 0.680 231 V HN 0.999 nan 8.190 nan 0.000 0.469 232 c N 0.086 118.776 118.600 0.150 0.000 2.449 232 c HA -0.019 4.551 4.570 0.000 0.000 0.283 232 c C 2.126 176.219 174.090 0.006 0.000 1.453 232 c CA 0.308 56.674 56.329 0.061 0.000 1.779 232 c CB -1.692 40.820 42.510 0.004 0.000 1.779 232 c HN 0.554 nan 8.230 nan 0.000 0.546 233 N N 0.009 118.669 118.700 -0.067 0.000 2.515 233 N HA 0.055 4.795 4.740 0.000 0.000 0.185 233 N C 0.386 175.575 175.510 -0.535 0.000 1.109 233 N CA 0.852 53.699 53.050 -0.339 0.000 0.903 233 N CB -0.328 37.836 38.487 -0.537 0.000 0.969 233 N HN 0.767 nan 8.380 nan 0.000 0.450 234 Y N -0.518 119.854 120.300 0.121 0.000 2.660 234 Y HA 0.338 4.888 4.550 0.000 0.000 0.254 234 Y C 1.487 177.511 175.900 0.206 0.000 1.176 234 Y CA -0.508 57.725 58.100 0.221 0.000 1.195 234 Y CB 0.335 38.972 38.460 0.295 0.000 1.190 234 Y HN -0.128 nan 8.280 nan 0.000 0.535 235 R N -0.219 120.387 120.500 0.176 0.000 2.083 235 R HA -0.143 4.197 4.340 0.000 0.000 0.237 235 R C 2.048 178.400 176.300 0.086 0.000 1.137 235 R CA 1.943 58.108 56.100 0.108 0.000 0.951 235 R CB -0.327 30.003 30.300 0.050 0.000 0.851 235 R HN 0.173 nan 8.270 nan 0.000 0.434 236 S N 0.174 115.931 115.700 0.094 0.000 2.355 236 S HA -0.185 4.285 4.470 0.000 0.000 0.222 236 S C 1.439 176.102 174.600 0.104 0.000 1.031 236 S CA 1.153 59.398 58.200 0.075 0.000 0.993 236 S CB -0.453 62.793 63.200 0.078 0.000 0.859 236 S HN 0.477 nan 8.310 nan 0.000 0.453 237 W N 2.506 123.847 121.300 0.068 0.000 2.335 237 W HA -0.110 4.550 4.660 0.000 0.000 0.311 237 W C 1.732 178.266 176.519 0.025 0.000 1.213 237 W CA 1.130 58.526 57.345 0.086 0.000 1.274 237 W CB -0.575 29.031 29.460 0.244 0.000 1.148 237 W HN 0.193 nan 8.180 nan 0.000 0.498 238 I N -0.025 120.484 120.570 -0.101 0.000 2.179 238 I HA -0.371 3.799 4.170 0.000 0.000 0.242 238 I C 2.601 178.468 176.117 -0.416 0.000 1.088 238 I CA 1.759 62.831 61.300 -0.380 0.000 1.357 238 I CB -1.047 36.901 38.000 -0.086 0.000 1.051 238 I HN -0.137 nan 8.210 nan 0.000 0.409 239 S N 0.732 116.296 115.700 -0.227 0.000 2.353 239 S HA -0.215 4.255 4.470 0.000 0.000 0.222 239 S C 2.213 176.670 174.600 -0.238 0.000 1.035 239 S CA 1.998 60.076 58.200 -0.204 0.000 1.025 239 S CB -0.451 62.688 63.200 -0.102 0.000 0.902 239 S HN 0.635 nan 8.310 nan 0.000 0.440 240 S N 1.192 116.763 115.700 -0.214 0.000 2.383 240 S HA -0.111 4.359 4.470 0.000 0.000 0.227 240 S C 1.898 176.323 174.600 -0.291 0.000 1.026 240 S CA 1.576 59.659 58.200 -0.194 0.000 0.981 240 S CB -1.150 61.979 63.200 -0.118 0.000 0.818 240 S HN 0.467 nan 8.310 nan 0.000 0.472 241 T N 2.674 116.926 114.554 -0.503 0.000 2.746 241 T HA 0.060 4.410 4.350 0.000 0.000 0.267 241 T C 1.852 176.215 174.700 -0.562 0.000 1.039 241 T CA 1.661 63.416 62.100 -0.575 0.000 1.142 241 T CB -0.439 67.834 68.868 -0.991 0.000 0.866 241 T HN 0.378 nan 8.240 nan 0.000 0.444 242 M N 1.044 120.194 119.600 -0.750 0.000 2.213 242 M HA -0.052 4.428 4.480 0.000 0.000 0.263 242 M C 2.412 178.547 176.300 -0.275 0.000 1.062 242 M CA 1.154 55.949 55.300 -0.842 0.000 1.105 242 M CB -0.325 31.736 32.600 -0.899 0.000 1.385 242 M HN 0.134 nan 8.290 nan 0.000 0.417 243 S N 0.065 115.637 115.700 -0.214 0.000 2.461 243 S HA -0.019 4.451 4.470 0.000 0.000 0.228 243 S C 1.665 176.241 174.600 -0.040 0.000 1.005 243 S CA 1.184 59.331 58.200 -0.088 0.000 0.942 243 S CB -0.105 63.041 63.200 -0.089 0.000 0.776 243 S HN 0.549 nan 8.310 nan 0.000 0.514 244 S N 0.775 116.441 115.700 -0.056 0.000 2.568 244 S HA 0.342 4.812 4.470 0.000 0.000 0.232 244 S C 0.233 174.858 174.600 0.042 0.000 0.975 244 S CA -0.652 57.543 58.200 -0.008 0.000 0.949 244 S CB 0.240 63.424 63.200 -0.027 0.000 0.829 244 S HN 0.238 nan 8.310 nan 0.000 0.479 245 N N 0.000 118.766 118.700 0.110 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.172 53.050 0.204 0.000 0.885 245 N CB 0.000 38.666 38.487 0.299 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667