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_D 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 0.000 176.123 176.117 0.011 0.000 1.063 16 I CA 0.000 61.308 61.300 0.014 0.000 1.566 16 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 17 V N 4.100 124.033 119.914 0.031 0.000 2.394 17 V HA 0.677 4.797 4.120 0.000 0.000 0.282 17 V C 1.061 177.173 176.094 0.030 0.000 1.031 17 V CA 0.495 62.810 62.300 0.025 0.000 0.881 17 V CB 1.318 33.163 31.823 0.037 0.000 0.982 17 V HN 1.141 nan 8.190 nan 0.000 0.451 18 G N 3.646 112.454 108.800 0.015 0.000 2.176 18 G HA2 -0.145 3.816 3.960 0.000 0.000 0.252 18 G HA3 -0.145 3.816 3.960 0.000 0.000 0.252 18 G C 0.454 175.374 174.900 0.033 0.000 1.024 18 G CA 0.302 45.408 45.100 0.011 0.000 0.755 18 G HN 1.282 nan 8.290 nan 0.000 0.507 19 G N -0.738 108.078 108.800 0.026 0.000 2.782 19 G HA2 0.903 4.864 3.960 0.000 0.000 0.201 19 G HA3 0.903 4.864 3.960 0.000 0.000 0.201 19 G C -0.334 174.622 174.900 0.094 0.000 1.374 19 G CA -0.348 44.766 45.100 0.024 0.000 1.039 19 G HN 1.290 nan 8.290 nan 0.000 0.576 20 Y N -2.383 117.905 120.300 -0.021 0.000 2.644 20 Y HA 0.681 5.231 4.550 0.000 0.000 0.338 20 Y C -0.443 175.435 175.900 -0.037 0.000 1.119 20 Y CA -1.533 56.554 58.100 -0.022 0.000 1.060 20 Y CB 0.725 39.176 38.460 -0.016 0.000 1.294 20 Y HN 0.456 nan 8.280 nan 0.000 0.472 21 E N 1.240 121.507 120.200 0.110 0.000 2.344 21 E HA 0.237 4.587 4.350 0.000 0.000 0.270 21 E C -0.735 175.899 176.600 0.057 0.000 1.021 21 E CA -0.432 55.979 56.400 0.019 0.000 0.887 21 E CB 0.582 30.324 29.700 0.070 0.000 0.997 21 E HN 0.600 nan 8.360 nan 0.000 0.429 22 c N 4.077 122.603 118.600 -0.124 0.000 2.642 22 c HA 0.058 4.628 4.570 0.000 0.000 0.420 22 c C 0.904 175.088 174.090 0.156 0.000 1.349 22 c CA -0.662 55.625 56.329 -0.070 0.000 1.821 22 c CB -0.646 41.628 42.510 -0.394 0.000 2.637 22 c HN 0.575 nan 8.230 nan 0.000 0.605 23 R N 2.707 123.325 120.500 0.197 0.000 2.623 23 R HA -0.007 4.333 4.340 0.000 0.000 0.271 23 R C 1.588 178.003 176.300 0.190 0.000 1.043 23 R CA 0.094 56.293 56.100 0.164 0.000 1.083 23 R CB 0.271 30.644 30.300 0.120 0.000 0.974 23 R HN 0.880 nan 8.270 nan 0.000 0.436 24 K N 1.721 122.182 120.400 0.101 0.000 2.173 24 K HA -0.289 4.031 4.320 0.000 0.000 0.207 24 K C 1.244 177.788 176.600 -0.093 0.000 1.046 24 K CA 1.931 58.194 56.287 -0.039 0.000 0.929 24 K CB -0.057 32.422 32.500 -0.035 0.000 0.720 24 K HN 0.533 nan 8.250 nan 0.000 0.453 25 N N 1.514 120.212 118.700 -0.003 0.000 2.368 25 N HA -0.077 4.663 4.740 0.000 0.000 0.176 25 N C 0.066 175.592 175.510 0.027 0.000 1.021 25 N CA 0.602 53.643 53.050 -0.015 0.000 0.888 25 N CB 0.232 38.714 38.487 -0.008 0.000 0.995 25 N HN 0.369 nan 8.380 nan 0.000 0.437 26 S N -0.187 115.564 115.700 0.086 0.000 2.603 26 S HA 0.480 4.951 4.470 0.000 0.000 0.268 26 S C 0.829 175.412 174.600 -0.027 0.000 1.317 26 S CA 0.058 58.285 58.200 0.045 0.000 1.012 26 S CB 1.393 64.635 63.200 0.070 0.000 0.926 26 S HN 0.483 nan 8.310 nan 0.000 0.539 27 A N 0.671 123.311 122.820 -0.300 0.000 2.783 27 A HA -0.181 4.139 4.320 0.000 0.000 0.292 27 A C 1.431 178.629 177.584 -0.644 0.000 1.495 27 A CA 0.902 52.474 52.037 -0.776 0.000 0.787 27 A CB -2.703 15.995 19.000 -0.504 0.000 1.017 27 A HN 1.766 nan 8.150 nan 0.000 0.516 28 S N -1.249 114.185 115.700 -0.444 0.000 2.561 28 S HA 0.020 4.490 4.470 0.000 0.000 0.225 28 S C 1.193 175.717 174.600 -0.126 0.000 0.977 28 S CA 1.069 59.176 58.200 -0.155 0.000 0.926 28 S CB -0.674 62.491 63.200 -0.058 0.000 0.769 28 S HN 1.448 nan 8.310 nan 0.000 0.533 29 Y N 0.771 121.122 120.300 0.084 0.000 2.490 29 Y HA 0.481 5.031 4.550 0.000 0.000 0.281 29 Y C 0.830 176.774 175.900 0.073 0.000 1.174 29 Y CA -1.274 56.868 58.100 0.069 0.000 1.295 29 Y CB -0.946 37.546 38.460 0.055 0.000 1.062 29 Y HN 0.173 nan 8.280 nan 0.000 0.522 30 Q N 2.368 122.191 119.800 0.039 0.000 2.311 30 Q HA 0.509 4.849 4.340 0.000 0.000 0.272 30 Q C -0.638 175.472 176.000 0.183 0.000 1.012 30 Q CA 0.196 56.071 55.803 0.120 0.000 0.891 30 Q CB 0.786 29.485 28.738 -0.066 0.000 1.201 30 Q HN 0.493 nan 8.270 nan 0.000 0.391 31 A N 3.238 126.177 122.820 0.199 0.000 2.354 31 A HA 0.742 5.062 4.320 0.000 0.000 0.321 31 A C -0.976 176.723 177.584 0.193 0.000 1.125 31 A CA -0.559 51.572 52.037 0.156 0.000 0.799 31 A CB 1.983 21.042 19.000 0.098 0.000 1.293 31 A HN 0.663 nan 8.150 nan 0.000 0.452 32 S N 0.769 116.509 115.700 0.067 0.000 2.473 32 S HA 0.650 5.120 4.470 0.000 0.000 0.307 32 S C -0.899 173.629 174.600 -0.120 0.000 1.094 32 S CA -0.578 57.601 58.200 -0.035 0.000 1.070 32 S CB 0.226 63.235 63.200 -0.318 0.000 1.019 32 S HN 0.556 nan 8.310 nan 0.000 0.480 33 L N 5.078 126.151 121.223 -0.250 0.000 2.275 33 L HA 0.554 4.894 4.340 0.000 0.000 0.288 33 L C 0.251 176.733 176.870 -0.647 0.000 1.046 33 L CA -0.492 54.081 54.840 -0.445 0.000 0.805 33 L CB 1.196 42.857 42.059 -0.663 0.000 1.193 33 L HN 0.688 nan 8.230 nan 0.000 0.426 38 G N 3.058 111.911 108.800 0.087 0.000 5.431 38 G HA2 -0.330 3.631 3.960 0.000 0.000 0.322 38 G HA3 -0.330 3.631 3.960 0.000 0.000 0.322 38 G C -0.211 174.665 174.900 -0.040 0.000 1.370 38 G CA 0.721 45.800 45.100 -0.035 0.000 0.963 38 G HN 0.860 nan 8.290 nan 0.000 0.797 39 Y N 4.659 124.968 120.300 0.015 0.000 2.397 39 Y HA 0.504 5.054 4.550 0.000 0.000 0.335 39 Y C 1.305 177.235 175.900 0.051 0.000 1.213 39 Y CA -0.300 57.780 58.100 -0.033 0.000 1.391 39 Y CB 0.305 38.725 38.460 -0.067 0.000 1.293 39 Y HN 0.587 nan 8.280 nan 0.000 0.557 40 H N 2.468 121.606 119.070 0.113 0.000 2.620 40 H HA 0.193 4.749 4.556 0.000 0.000 0.313 40 H C -0.387 174.978 175.328 0.061 0.000 1.075 40 H CA -0.921 55.114 56.048 -0.022 0.000 1.397 40 H CB 0.276 29.935 29.762 -0.171 0.000 1.446 40 H HN 0.842 nan 8.280 nan 0.000 0.493 41 F N -0.147 119.843 119.950 0.066 0.000 2.752 41 F HA 0.514 5.042 4.527 0.000 0.000 0.310 41 F C -0.132 175.708 175.800 0.066 0.000 1.097 41 F CA -0.882 57.126 58.000 0.013 0.000 1.238 41 F CB 0.235 39.219 39.000 -0.027 0.000 1.061 41 F HN 0.361 nan 8.300 nan 0.000 0.591 42 c N 0.427 118.881 118.600 -0.243 0.000 3.318 42 c HA 0.809 5.379 4.570 0.000 0.000 0.322 42 c C 0.690 174.755 174.090 -0.041 0.000 1.398 42 c CA -0.546 55.745 56.329 -0.064 0.000 1.339 42 c CB 1.215 43.688 42.510 -0.063 0.000 1.668 42 c HN 0.659 nan 8.230 nan 0.000 0.462 43 G N -0.277 108.563 108.800 0.066 0.000 2.613 43 G HA2 0.822 4.782 3.960 0.000 0.000 0.303 43 G HA3 0.822 4.782 3.960 0.000 0.000 0.303 43 G C -0.317 174.625 174.900 0.071 0.000 1.312 43 G CA 0.174 45.348 45.100 0.123 0.000 1.036 43 G HN 1.389 nan 8.290 nan 0.000 0.513 44 G N -1.651 107.212 108.800 0.106 0.000 2.550 44 G HA2 0.656 4.616 3.960 0.000 0.000 0.293 44 G HA3 0.656 4.616 3.960 0.000 0.000 0.293 44 G C -1.016 173.967 174.900 0.139 0.000 1.402 44 G CA 0.288 45.447 45.100 0.097 0.000 0.784 44 G HN 1.486 nan 8.290 nan 0.000 0.482 45 S N -1.141 114.641 115.700 0.137 0.000 2.546 45 S HA 0.644 5.114 4.470 0.000 0.000 0.274 45 S C -1.298 173.392 174.600 0.150 0.000 1.121 45 S CA -0.710 57.596 58.200 0.177 0.000 0.887 45 S CB 2.027 65.316 63.200 0.149 0.000 1.094 45 S HN 1.019 nan 8.310 nan 0.000 0.474 46 L N 3.020 124.349 121.223 0.177 0.000 2.315 46 L HA 0.485 4.825 4.340 0.000 0.000 0.283 46 L C 0.646 177.595 176.870 0.132 0.000 1.089 46 L CA -0.291 54.639 54.840 0.150 0.000 0.833 46 L CB 0.147 42.293 42.059 0.146 0.000 1.170 46 L HN 0.852 nan 8.230 nan 0.000 0.442 47 I N 0.889 121.536 120.570 0.127 0.000 3.941 47 I HA 0.345 4.516 4.170 0.000 0.000 0.321 47 I C 0.492 176.671 176.117 0.103 0.000 1.284 47 I CA 0.188 61.543 61.300 0.090 0.000 1.226 47 I CB 0.038 38.078 38.000 0.066 0.000 1.045 47 I HN 0.586 nan 8.210 nan 0.000 0.420 48 S N 0.132 115.921 115.700 0.148 0.000 2.656 48 S HA 0.315 4.785 4.470 0.000 0.000 0.273 48 S C 0.693 175.372 174.600 0.131 0.000 1.168 48 S CA 0.013 58.300 58.200 0.144 0.000 0.817 48 S CB 1.209 64.528 63.200 0.199 0.000 1.146 48 S HN 0.232 nan 8.310 nan 0.000 0.475 49 S N 0.150 115.910 115.700 0.100 0.000 2.442 49 S HA -0.055 4.415 4.470 0.000 0.000 0.236 49 S C 1.374 175.994 174.600 0.033 0.000 1.007 49 S CA 1.475 59.712 58.200 0.062 0.000 0.965 49 S CB -1.212 62.015 63.200 0.045 0.000 0.773 49 S HN 1.287 nan 8.310 nan 0.000 0.504 50 T N -4.217 110.360 114.554 0.038 0.000 3.044 50 T HA 0.391 4.741 4.350 0.000 0.000 0.260 50 T C -0.436 174.092 174.700 -0.287 0.000 1.019 50 T CA -0.715 61.304 62.100 -0.136 0.000 0.921 50 T CB -0.312 68.423 68.868 -0.221 0.000 1.053 50 T HN 0.470 nan 8.240 nan 0.000 0.533 51 W N 0.710 122.016 121.300 0.010 0.000 2.883 51 W HA 0.690 5.350 4.660 0.000 0.000 0.335 51 W C -1.277 175.254 176.519 0.020 0.000 1.083 51 W CA -0.940 56.409 57.345 0.008 0.000 1.233 51 W CB 1.953 31.407 29.460 -0.009 0.000 1.412 51 W HN -0.183 nan 8.180 nan 0.000 0.490 52 V N 4.191 124.265 119.914 0.266 0.000 2.604 52 V HA 0.596 4.716 4.120 0.000 0.000 0.305 52 V C -0.384 175.829 176.094 0.198 0.000 1.043 52 V CA -1.138 61.271 62.300 0.182 0.000 0.888 52 V CB 1.513 33.401 31.823 0.108 0.000 0.995 52 V HN 0.373 nan 8.190 nan 0.000 0.429 53 V N 2.409 122.416 119.914 0.154 0.000 2.630 53 V HA 0.982 5.102 4.120 0.000 0.000 0.305 53 V C -0.273 175.888 176.094 0.111 0.000 1.046 53 V CA 0.237 62.623 62.300 0.143 0.000 0.934 53 V CB 1.849 33.747 31.823 0.125 0.000 1.003 53 V HN 0.955 nan 8.190 nan 0.000 0.451 54 S N 3.063 118.823 115.700 0.099 0.000 2.973 54 S HA 0.884 5.355 4.470 0.000 0.000 0.317 54 S C -0.403 174.214 174.600 0.028 0.000 1.196 54 S CA -0.176 58.059 58.200 0.059 0.000 0.894 54 S CB 1.409 64.635 63.200 0.044 0.000 1.292 54 S HN 1.993 nan 8.310 nan 0.000 0.614 55 A N 0.626 123.425 122.820 -0.035 0.000 2.301 55 A HA 0.751 5.071 4.320 0.000 0.000 0.312 55 A C 1.081 178.570 177.584 -0.158 0.000 1.182 55 A CA 0.123 52.102 52.037 -0.096 0.000 0.826 55 A CB 0.562 19.448 19.000 -0.189 0.000 1.134 55 A HN 1.349 nan 8.150 nan 0.000 0.501 56 A N 1.314 123.994 122.820 -0.233 0.000 2.024 56 A HA -0.162 4.158 4.320 0.000 0.000 0.220 56 A C 1.709 179.008 177.584 -0.474 0.000 1.164 56 A CA 1.769 53.539 52.037 -0.445 0.000 0.643 56 A CB -0.947 17.500 19.000 -0.922 0.000 0.806 56 A HN 1.074 nan 8.150 nan 0.000 0.451 57 H N -2.390 116.500 119.070 -0.301 0.000 2.559 57 H HA 0.010 4.566 4.556 0.000 0.000 0.273 57 H C 1.155 176.524 175.328 0.068 0.000 1.000 57 H CA 1.149 57.174 56.048 -0.038 0.000 1.195 57 H CB -0.567 29.269 29.762 0.123 0.000 1.368 57 H HN 0.402 nan 8.280 nan 0.000 0.592 58 c N 1.255 119.756 118.600 -0.165 0.000 2.613 58 c HA 0.080 4.650 4.570 0.000 0.000 0.273 58 c C 0.729 174.922 174.090 0.173 0.000 1.304 58 c CA -0.751 55.610 56.329 0.053 0.000 1.702 58 c CB -2.446 40.097 42.510 0.057 0.000 1.792 58 c HN 0.527 nan 8.230 nan 0.000 0.588 59 Y N 3.137 123.437 120.300 -0.000 0.000 2.810 59 Y HA 0.175 4.725 4.550 0.000 0.000 0.332 59 Y C 0.425 176.332 175.900 0.011 0.000 1.243 59 Y CA 1.031 59.142 58.100 0.017 0.000 1.537 59 Y CB 0.075 38.519 38.460 -0.027 0.000 1.265 59 Y HN 0.266 nan 8.280 nan 0.000 0.572 60 K N 2.888 122.794 120.400 -0.823 0.000 2.502 60 K HA 0.208 4.528 4.320 0.000 0.000 0.257 60 K C 0.397 176.458 176.600 -0.899 0.000 0.938 60 K CA -0.118 55.734 56.287 -0.725 0.000 0.819 60 K CB 2.072 34.373 32.500 -0.331 0.000 1.333 60 K HN 0.621 nan 8.250 nan 0.000 0.434 61 S N 0.947 116.313 115.700 -0.556 0.000 2.461 61 S HA 0.085 4.555 4.470 0.000 0.000 0.228 61 S C 0.620 175.142 174.600 -0.132 0.000 1.005 61 S CA 0.322 58.352 58.200 -0.282 0.000 0.942 61 S CB 0.172 63.358 63.200 -0.024 0.000 0.776 61 S HN 0.364 nan 8.310 nan 0.000 0.514 62 R N 0.721 121.152 120.500 -0.115 0.000 2.502 62 R HA 0.621 4.961 4.340 0.000 0.000 0.300 62 R C -1.414 174.875 176.300 -0.017 0.000 0.984 62 R CA -0.491 55.580 56.100 -0.048 0.000 0.882 62 R CB 1.244 31.526 30.300 -0.030 0.000 1.180 62 R HN 0.342 nan 8.270 nan 0.000 0.444 63 I N 1.674 122.250 120.570 0.009 0.000 2.533 63 I HA 0.283 4.453 4.170 0.000 0.000 0.290 63 I C -0.038 176.104 176.117 0.042 0.000 1.056 63 I CA -0.781 60.559 61.300 0.066 0.000 1.057 63 I CB 2.737 40.779 38.000 0.070 0.000 1.240 63 I HN 0.272 nan 8.210 nan 0.000 0.423 64 Q N 5.225 125.061 119.800 0.060 0.000 2.278 64 Q HA 0.497 4.837 4.340 0.000 0.000 0.257 64 Q C -1.522 174.514 176.000 0.061 0.000 0.928 64 Q CA -0.570 55.269 55.803 0.060 0.000 0.932 64 Q CB 1.748 30.523 28.738 0.061 0.000 1.221 64 Q HN 0.502 nan 8.270 nan 0.000 0.434 65 V N 5.188 125.135 119.914 0.054 0.000 2.439 65 V HA 0.431 4.551 4.120 0.000 0.000 0.282 65 V C 0.046 176.160 176.094 0.034 0.000 1.039 65 V CA -0.579 61.734 62.300 0.021 0.000 0.913 65 V CB 1.412 33.235 31.823 0.000 0.000 0.983 65 V HN 0.703 nan 8.190 nan 0.000 0.460 66 R N 5.187 125.670 120.500 -0.028 0.000 2.445 66 R HA 0.710 5.050 4.340 0.000 0.000 0.308 66 R C -1.584 174.600 176.300 -0.193 0.000 0.961 66 R CA -0.397 55.582 56.100 -0.202 0.000 0.862 66 R CB 1.341 31.517 30.300 -0.207 0.000 1.144 66 R HN 0.710 nan 8.270 nan 0.000 0.447 70 E N -0.449 119.624 120.200 -0.212 0.000 2.604 70 E HA -0.001 4.349 4.350 0.000 0.000 0.267 70 E C 0.890 177.564 176.600 0.123 0.000 0.970 70 E CA 0.362 56.672 56.400 -0.149 0.000 0.956 70 E CB 0.240 29.804 29.700 -0.227 0.000 0.939 70 E HN 0.491 nan 8.360 nan 0.000 0.465 71 H N 2.162 121.296 119.070 0.107 0.000 2.524 71 H HA -0.004 4.552 4.556 0.000 0.000 0.282 71 H C 0.213 175.718 175.328 0.296 0.000 1.016 71 H CA 0.923 57.081 56.048 0.183 0.000 1.270 71 H CB -0.050 29.738 29.762 0.043 0.000 1.394 71 H HN 0.295 nan 8.280 nan 0.000 0.568 72 N N 1.224 120.086 118.700 0.270 0.000 2.439 72 N HA 0.013 4.753 4.740 0.000 0.000 0.249 72 N C 0.849 176.412 175.510 0.089 0.000 1.003 72 N CA -0.274 52.898 53.050 0.204 0.000 0.942 72 N CB 0.559 39.114 38.487 0.115 0.000 1.115 72 N HN 0.084 nan 8.380 nan 0.000 0.505 73 I N 1.849 122.422 120.570 0.004 0.000 3.001 73 I HA 0.122 4.292 4.170 0.000 0.000 0.268 73 I C 1.632 177.672 176.117 -0.128 0.000 1.267 73 I CA 0.640 61.805 61.300 -0.225 0.000 1.472 73 I CB -0.366 37.231 38.000 -0.671 0.000 1.089 73 I HN 0.393 nan 8.210 nan 0.000 0.468 74 A N 1.502 124.294 122.820 -0.046 0.000 1.862 74 A HA 0.225 4.545 4.320 0.000 0.000 0.211 74 A C 1.389 178.965 177.584 -0.013 0.000 1.220 74 A CA 0.838 52.864 52.037 -0.018 0.000 0.616 74 A CB -0.899 18.108 19.000 0.012 0.000 0.878 74 A HN 0.344 nan 8.150 nan 0.000 0.453 75 V N 0.649 120.560 119.914 -0.005 0.000 2.390 75 V HA 0.263 4.384 4.120 0.000 0.000 0.260 75 V C -0.222 175.850 176.094 -0.036 0.000 1.043 75 V CA -0.569 61.724 62.300 -0.011 0.000 1.047 75 V CB -0.551 31.272 31.823 -0.001 0.000 1.066 75 V HN 0.459 nan 8.190 nan 0.000 0.481 76 N N 4.837 123.518 118.700 -0.031 0.000 2.443 76 N HA 0.407 5.147 4.740 0.000 0.000 0.295 76 N C -0.205 175.281 175.510 -0.041 0.000 1.076 76 N CA -0.311 52.712 53.050 -0.045 0.000 0.919 76 N CB 1.770 40.252 38.487 -0.008 0.000 1.176 76 N HN 0.984 nan 8.380 nan 0.000 0.487 77 E N 1.816 121.977 120.200 -0.065 0.000 3.844 77 E HA 0.208 4.558 4.350 0.000 0.000 0.260 77 E C 0.393 176.953 176.600 -0.066 0.000 1.163 77 E CA -0.588 55.782 56.400 -0.050 0.000 1.261 77 E CB -0.318 29.356 29.700 -0.043 0.000 1.261 77 E HN 0.796 nan 8.360 nan 0.000 0.399 78 G N 1.653 110.418 108.800 -0.059 0.000 2.180 78 G HA2 -0.459 3.501 3.960 0.000 0.000 0.263 78 G HA3 -0.459 3.501 3.960 0.000 0.000 0.263 78 G C 1.030 175.858 174.900 -0.120 0.000 0.989 78 G CA 1.456 46.520 45.100 -0.060 0.000 0.692 78 G HN 0.600 nan 8.290 nan 0.000 0.526 79 T N -1.648 112.774 114.554 -0.219 0.000 2.737 79 T HA 0.092 4.442 4.350 0.000 0.000 0.265 79 T C 1.076 175.567 174.700 -0.348 0.000 1.038 79 T CA 1.408 63.254 62.100 -0.425 0.000 1.144 79 T CB 0.008 68.528 68.868 -0.580 0.000 0.866 79 T HN 0.657 nan 8.240 nan 0.000 0.434 80 E N 1.571 121.582 120.200 -0.314 0.000 2.408 80 E HA 0.305 4.655 4.350 0.000 0.000 0.259 80 E C -0.404 175.980 176.600 -0.359 0.000 1.110 80 E CA -0.010 56.145 56.400 -0.410 0.000 0.929 80 E CB 0.370 29.707 29.700 -0.605 0.000 0.971 80 E HN 0.507 nan 8.360 nan 0.000 0.438 81 Q N 1.351 120.880 119.800 -0.451 0.000 2.304 81 Q HA 0.381 4.721 4.340 0.000 0.000 0.270 81 Q C -1.438 174.306 176.000 -0.427 0.000 1.035 81 Q CA -0.489 55.141 55.803 -0.287 0.000 0.781 81 Q CB 1.509 30.161 28.738 -0.143 0.000 1.261 81 Q HN 0.358 nan 8.270 nan 0.000 0.444 82 F N 2.871 122.794 119.950 -0.045 0.000 2.375 82 F HA 0.520 5.048 4.527 0.000 0.000 0.361 82 F C -0.232 175.543 175.800 -0.040 0.000 1.117 82 F CA -0.499 57.472 58.000 -0.049 0.000 1.037 82 F CB 0.923 39.892 39.000 -0.052 0.000 1.192 82 F HN 0.313 nan 8.300 nan 0.000 0.452 83 I N 3.461 124.099 120.570 0.113 0.000 2.436 83 I HA 0.277 4.447 4.170 0.000 0.000 0.289 83 I C -0.554 175.584 176.117 0.035 0.000 1.010 83 I CA -0.847 60.481 61.300 0.047 0.000 1.098 83 I CB 1.542 39.542 38.000 0.001 0.000 1.266 83 I HN 0.397 nan 8.210 nan 0.000 0.434 84 D N 3.994 124.404 120.400 0.017 0.000 2.339 84 D HA 0.155 4.795 4.640 0.000 0.000 0.245 84 D C 0.132 176.416 176.300 -0.026 0.000 1.115 84 D CA 0.035 54.036 54.000 0.002 0.000 0.917 84 D CB 1.493 42.290 40.800 -0.005 0.000 1.192 84 D HN 0.541 nan 8.370 nan 0.000 0.428 85 S N -0.068 115.616 115.700 -0.027 0.000 2.564 85 S HA 0.098 4.568 4.470 0.000 0.000 0.278 85 S C 0.628 175.195 174.600 -0.056 0.000 1.333 85 S CA -0.752 57.417 58.200 -0.051 0.000 1.048 85 S CB 1.606 64.788 63.200 -0.030 0.000 0.900 85 S HN 0.311 nan 8.310 nan 0.000 0.505 86 V N 2.219 122.080 119.914 -0.088 0.000 3.523 86 V HA 0.403 4.524 4.120 0.000 0.000 0.255 86 V C 0.056 176.119 176.094 -0.051 0.000 1.226 86 V CA 0.760 63.018 62.300 -0.069 0.000 1.092 86 V CB -0.344 31.424 31.823 -0.090 0.000 0.817 86 V HN 0.909 nan 8.190 nan 0.000 0.458 87 K N -0.152 120.206 120.400 -0.069 0.000 2.498 87 K HA 0.680 5.000 4.320 0.000 0.000 0.254 87 K C -1.788 174.843 176.600 0.051 0.000 0.933 87 K CA -0.533 55.756 56.287 0.004 0.000 0.806 87 K CB 3.047 35.556 32.500 0.014 0.000 1.301 87 K HN -0.071 nan 8.250 nan 0.000 0.432 88 V N 3.976 123.975 119.914 0.142 0.000 2.524 88 V HA 0.453 4.574 4.120 0.000 0.000 0.297 88 V C -0.875 175.395 176.094 0.292 0.000 1.035 88 V CA -0.683 61.745 62.300 0.214 0.000 0.867 88 V CB 1.467 33.406 31.823 0.192 0.000 1.004 88 V HN 0.646 nan 8.190 nan 0.000 0.426 89 I N 5.461 126.210 120.570 0.297 0.000 2.420 89 I HA 0.427 4.598 4.170 0.000 0.000 0.282 89 I C 0.128 176.442 176.117 0.327 0.000 1.019 89 I CA -0.225 61.250 61.300 0.291 0.000 1.130 89 I CB 1.543 39.717 38.000 0.291 0.000 1.262 89 I HN 0.459 nan 8.210 nan 0.000 0.454 90 M N 3.967 123.686 119.600 0.198 0.000 2.202 90 M HA 0.231 4.711 4.480 0.000 0.000 0.316 90 M C 0.617 176.989 176.300 0.120 0.000 1.138 90 M CA -0.329 55.035 55.300 0.106 0.000 1.151 90 M CB 0.408 32.957 32.600 -0.085 0.000 1.422 90 M HN 0.476 nan 8.290 nan 0.000 0.471 91 H N 3.721 122.680 119.070 -0.186 0.000 2.928 91 H HA 0.042 4.599 4.556 0.000 0.000 0.338 91 H C -1.710 173.496 175.328 -0.204 0.000 1.047 91 H CA -0.689 55.020 56.048 -0.564 0.000 1.435 91 H CB 0.903 30.254 29.762 -0.685 0.000 1.428 91 H HN 0.382 nan 8.280 nan 0.000 0.590 92 P HA -0.089 nan 4.420 nan 0.000 0.219 92 P C 0.598 177.897 177.300 -0.001 0.000 1.146 92 P CA 0.896 63.904 63.100 -0.154 0.000 0.808 92 P CB 0.383 31.984 31.700 -0.166 0.000 0.779 93 S N -1.519 114.285 115.700 0.173 0.000 2.583 93 S HA 0.086 4.556 4.470 0.000 0.000 0.239 93 S C 0.241 174.927 174.600 0.144 0.000 0.966 93 S CA -0.646 57.657 58.200 0.172 0.000 0.973 93 S CB -1.003 62.299 63.200 0.169 0.000 0.794 93 S HN 0.127 nan 8.310 nan 0.000 0.463 94 Y N 3.787 124.116 120.300 0.049 0.000 2.717 94 Y HA 0.212 4.762 4.550 0.000 0.000 0.330 94 Y C 0.025 175.911 175.900 -0.023 0.000 1.217 94 Y CA -0.315 57.776 58.100 -0.014 0.000 1.506 94 Y CB 0.179 38.628 38.460 -0.019 0.000 1.268 94 Y HN 0.096 nan 8.280 nan 0.000 0.561 95 N N 3.468 121.745 118.700 -0.706 0.000 2.479 95 N HA 0.115 4.855 4.740 0.000 0.000 0.261 95 N C -0.025 174.938 175.510 -0.910 0.000 0.979 95 N CA 0.044 52.715 53.050 -0.631 0.000 0.930 95 N CB 1.324 39.626 38.487 -0.308 0.000 1.172 95 N HN 0.689 nan 8.380 nan 0.000 0.499 96 S N 3.132 118.338 115.700 -0.824 0.000 2.522 96 S HA -0.042 4.428 4.470 0.000 0.000 0.227 96 S C 1.639 176.064 174.600 -0.293 0.000 0.986 96 S CA 0.096 57.987 58.200 -0.515 0.000 0.929 96 S CB 0.087 63.170 63.200 -0.195 0.000 0.769 96 S HN 0.583 nan 8.310 nan 0.000 0.529 97 R N 3.222 123.559 120.500 -0.270 0.000 2.062 97 R HA -0.032 4.308 4.340 0.000 0.000 0.226 97 R C 1.092 177.238 176.300 -0.256 0.000 1.125 97 R CA 1.921 57.893 56.100 -0.213 0.000 0.966 97 R CB -0.561 29.640 30.300 -0.167 0.000 0.861 97 R HN 0.661 nan 8.270 nan 0.000 0.433 98 N N 0.280 118.819 118.700 -0.269 0.000 2.184 98 N HA 0.024 4.765 4.740 0.000 0.000 0.206 98 N C 0.541 175.853 175.510 -0.329 0.000 1.151 98 N CA 0.052 52.922 53.050 -0.300 0.000 0.878 98 N CB -0.050 38.319 38.487 -0.196 0.000 1.014 98 N HN 0.280 nan 8.380 nan 0.000 0.512 99 L N -0.204 120.853 121.223 -0.277 0.000 3.865 99 L HA -0.224 4.117 4.340 0.000 0.000 0.408 99 L C -0.653 176.232 176.870 0.025 0.000 1.209 99 L CA 0.581 55.359 54.840 -0.103 0.000 0.940 99 L CB -1.906 40.078 42.059 -0.125 0.000 1.971 99 L HN 0.227 nan 8.230 nan 0.000 0.899 100 D N 1.420 121.788 120.400 -0.054 0.000 2.389 100 D HA 0.163 4.803 4.640 0.000 0.000 0.247 100 D C 0.985 177.309 176.300 0.041 0.000 1.128 100 D CA 0.397 54.403 54.000 0.011 0.000 0.884 100 D CB 0.430 41.212 40.800 -0.030 0.000 1.194 100 D HN 0.257 nan 8.370 nan 0.000 0.441 101 N N 2.487 121.216 118.700 0.049 0.000 2.756 101 N HA -0.223 4.517 4.740 0.000 0.000 0.248 101 N C -1.006 174.501 175.510 -0.006 0.000 1.062 101 N CA 0.405 53.397 53.050 -0.097 0.000 0.696 101 N CB -1.011 37.298 38.487 -0.297 0.000 0.946 101 N HN 0.512 nan 8.380 nan 0.000 0.548 102 D N 1.295 121.749 120.400 0.090 0.000 2.551 102 D HA 0.443 5.083 4.640 0.000 0.000 0.223 102 D C 0.006 176.269 176.300 -0.062 0.000 1.144 102 D CA 0.112 54.188 54.000 0.128 0.000 1.025 102 D CB -0.199 40.758 40.800 0.262 0.000 1.085 102 D HN 0.489 nan 8.370 nan 0.000 0.506 103 I N 1.963 122.429 120.570 -0.174 0.000 2.841 103 I HA 0.424 4.594 4.170 0.000 0.000 0.298 103 I C -1.749 174.351 176.117 -0.029 0.000 1.304 103 I CA -0.839 60.374 61.300 -0.146 0.000 1.019 103 I CB 1.790 39.583 38.000 -0.345 0.000 1.282 103 I HN 0.161 nan 8.210 nan 0.000 0.432 104 M N 6.704 126.371 119.600 0.111 0.000 2.520 104 M HA 0.558 5.038 4.480 0.000 0.000 0.283 104 M C -2.379 174.085 176.300 0.273 0.000 1.237 104 M CA -0.635 54.801 55.300 0.226 0.000 0.885 104 M CB 2.060 34.739 32.600 0.132 0.000 1.727 104 M HN 0.455 nan 8.290 nan 0.000 0.468 105 L N 4.011 125.426 121.223 0.320 0.000 2.346 105 L HA 0.670 5.011 4.340 0.000 0.000 0.274 105 L C -1.013 176.068 176.870 0.351 0.000 1.007 105 L CA -0.328 54.701 54.840 0.315 0.000 0.818 105 L CB 2.031 44.231 42.059 0.235 0.000 1.284 105 L HN 0.659 nan 8.230 nan 0.000 0.424 106 I N 2.687 123.440 120.570 0.305 0.000 2.406 106 I HA 0.375 4.545 4.170 0.000 0.000 0.290 106 I C -0.140 175.931 176.117 -0.076 0.000 0.999 106 I CA -0.718 60.659 61.300 0.129 0.000 1.124 106 I CB 1.685 39.730 38.000 0.074 0.000 1.289 106 I HN 0.469 nan 8.210 nan 0.000 0.441 107 K N 7.216 127.376 120.400 -0.399 0.000 2.211 107 K HA 0.522 4.842 4.320 0.000 0.000 0.275 107 K C -0.866 175.457 176.600 -0.462 0.000 1.024 107 K CA -0.563 55.165 56.287 -0.931 0.000 0.887 107 K CB 0.918 32.701 32.500 -1.195 0.000 1.084 107 K HN 0.573 nan 8.250 nan 0.000 0.463 108 L N 3.505 124.488 121.223 -0.401 0.000 2.380 108 L HA 0.062 4.402 4.340 0.000 0.000 0.273 108 L C 1.603 178.359 176.870 -0.191 0.000 1.138 108 L CA -0.286 54.425 54.840 -0.215 0.000 0.832 108 L CB 1.410 43.377 42.059 -0.152 0.000 1.124 108 L HN 0.835 nan 8.230 nan 0.000 0.454 109 S N 1.347 116.975 115.700 -0.119 0.000 2.515 109 S HA -0.041 4.429 4.470 0.000 0.000 0.231 109 S C 0.322 174.878 174.600 -0.073 0.000 0.987 109 S CA 0.231 58.376 58.200 -0.092 0.000 0.936 109 S CB -0.294 62.871 63.200 -0.058 0.000 0.766 109 S HN 0.754 nan 8.310 nan 0.000 0.528 110 K N -0.583 119.776 120.400 -0.068 0.000 2.551 110 K HA 0.636 4.956 4.320 0.000 0.000 0.269 110 K C -3.758 172.812 176.600 -0.050 0.000 0.949 110 K CA -2.395 53.863 56.287 -0.048 0.000 0.849 110 K CB 0.773 33.256 32.500 -0.027 0.000 1.411 110 K HN -0.172 nan 8.250 nan 0.000 0.432 111 P HA 0.108 nan 4.420 nan 0.000 0.275 111 P C -0.863 176.430 177.300 -0.012 0.000 1.227 111 P CA -0.327 62.759 63.100 -0.023 0.000 0.781 111 P CB 0.977 32.672 31.700 -0.007 0.000 0.906 112 A N 2.591 125.408 122.820 -0.005 0.000 2.407 112 A HA 0.338 4.658 4.320 0.000 0.000 0.248 112 A C 0.201 177.791 177.584 0.011 0.000 1.082 112 A CA -0.014 52.024 52.037 0.001 0.000 0.785 112 A CB -0.170 18.837 19.000 0.011 0.000 1.020 112 A HN 0.476 nan 8.150 nan 0.000 0.489 113 S N 1.452 117.159 115.700 0.010 0.000 2.416 113 S HA 0.371 4.841 4.470 0.000 0.000 0.287 113 S C -0.334 174.282 174.600 0.028 0.000 1.139 113 S CA -0.346 57.864 58.200 0.018 0.000 1.058 113 S CB -0.085 63.126 63.200 0.018 0.000 0.967 113 S HN 0.457 nan 8.310 nan 0.000 0.495 114 L N 4.992 126.232 121.223 0.028 0.000 2.326 114 L HA 0.547 4.887 4.340 0.000 0.000 0.278 114 L C 0.384 177.267 176.870 0.021 0.000 1.092 114 L CA 0.336 55.196 54.840 0.032 0.000 0.810 114 L CB 0.301 42.380 42.059 0.034 0.000 1.153 114 L HN 0.863 nan 8.230 nan 0.000 0.439 115 N N -1.027 117.682 118.700 0.015 0.000 3.387 115 N HA 0.159 4.899 4.740 0.000 0.000 0.294 115 N C 0.189 175.655 175.510 -0.072 0.000 1.519 115 N CA -0.206 52.833 53.050 -0.019 0.000 0.875 115 N CB 0.037 38.531 38.487 0.010 0.000 1.657 115 N HN 0.107 nan 8.380 nan 0.000 0.527 116 S N -1.255 114.332 115.700 -0.189 0.000 2.420 116 S HA -0.132 4.338 4.470 0.000 0.000 0.237 116 S C 0.951 175.342 174.600 -0.348 0.000 1.023 116 S CA 1.436 59.450 58.200 -0.311 0.000 0.991 116 S CB -0.722 62.198 63.200 -0.465 0.000 0.792 116 S HN 0.528 nan 8.310 nan 0.000 0.488 117 Y N 0.573 120.835 120.300 -0.064 0.000 2.389 117 Y HA 0.305 4.855 4.550 0.000 0.000 0.292 117 Y C 0.811 176.673 175.900 -0.065 0.000 1.117 117 Y CA -0.216 57.829 58.100 -0.091 0.000 1.195 117 Y CB 0.091 38.498 38.460 -0.088 0.000 1.076 117 Y HN -0.005 nan 8.280 nan 0.000 0.548 118 V N 1.599 121.579 119.914 0.111 0.000 2.378 118 V HA 0.477 4.598 4.120 0.000 0.000 0.288 118 V C -0.309 175.823 176.094 0.063 0.000 1.016 118 V CA -0.748 61.600 62.300 0.079 0.000 0.840 118 V CB 0.965 32.830 31.823 0.071 0.000 0.994 118 V HN 0.226 nan 8.190 nan 0.000 0.431 119 S N 2.683 118.431 115.700 0.081 0.000 2.704 119 S HA 0.839 5.309 4.470 0.000 0.000 0.296 119 S C -0.196 174.495 174.600 0.153 0.000 1.138 119 S CA -0.573 57.686 58.200 0.099 0.000 0.875 119 S CB 2.162 65.419 63.200 0.095 0.000 1.151 119 S HN 0.760 nan 8.310 nan 0.000 0.500 120 T N -1.298 113.340 114.554 0.140 0.000 2.936 120 T HA 0.770 5.120 4.350 0.000 0.000 0.282 120 T C -0.174 174.606 174.700 0.133 0.000 1.003 120 T CA -0.753 61.430 62.100 0.139 0.000 1.005 120 T CB 0.870 69.793 68.868 0.092 0.000 1.097 120 T HN 0.873 nan 8.240 nan 0.000 0.532 121 V N -0.017 119.925 119.914 0.046 0.000 2.715 121 V HA 0.814 4.934 4.120 0.000 0.000 0.310 121 V C 0.536 176.600 176.094 -0.050 0.000 1.054 121 V CA -1.464 60.782 62.300 -0.091 0.000 0.928 121 V CB 1.054 32.676 31.823 -0.335 0.000 1.007 121 V HN 1.323 nan 8.190 nan 0.000 0.437 122 A N 3.274 126.064 122.820 -0.051 0.000 2.340 122 A HA 0.731 5.052 4.320 0.000 0.000 0.268 122 A C -0.218 177.344 177.584 -0.035 0.000 1.100 122 A CA -0.530 51.490 52.037 -0.029 0.000 0.803 122 A CB 0.232 19.220 19.000 -0.020 0.000 1.043 122 A HN 0.855 nan 8.150 nan 0.000 0.488 123 L N 3.263 124.475 121.223 -0.018 0.000 2.426 123 L HA 0.269 4.609 4.340 0.000 0.000 0.271 123 L C -1.583 175.283 176.870 -0.007 0.000 1.169 123 L CA -1.484 53.353 54.840 -0.006 0.000 0.836 123 L CB 0.613 42.671 42.059 -0.003 0.000 1.112 123 L HN 0.569 nan 8.230 nan 0.000 0.465 124 P HA 0.080 nan 4.420 nan 0.000 0.271 124 P C -0.603 176.694 177.300 -0.004 0.000 1.216 124 P CA -0.143 62.953 63.100 -0.007 0.000 0.776 124 P CB 1.380 33.077 31.700 -0.006 0.000 0.881 128 c N 1.948 120.514 118.600 -0.056 0.000 2.604 128 c HA 0.829 5.399 4.570 0.000 0.000 0.396 128 c C 1.454 175.474 174.090 -0.116 0.000 1.282 128 c CA 0.171 56.448 56.329 -0.086 0.000 2.292 128 c CB -0.033 42.423 42.510 -0.089 0.000 2.633 128 c HN 1.114 nan 8.230 nan 0.000 0.620 129 A N 2.348 125.063 122.820 -0.176 0.000 2.302 129 A HA 0.652 4.972 4.320 0.000 0.000 0.285 129 A C 0.407 177.878 177.584 -0.188 0.000 1.105 129 A CA -0.199 51.731 52.037 -0.178 0.000 0.816 129 A CB 0.327 19.194 19.000 -0.222 0.000 1.067 129 A HN 1.056 nan 8.150 nan 0.000 0.489 133 G N 1.449 110.210 108.800 -0.065 0.000 2.241 133 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 133 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 133 G C 0.186 175.053 174.900 -0.055 0.000 0.998 133 G CA 0.257 45.326 45.100 -0.051 0.000 0.621 133 G HN 1.013 nan 8.290 nan 0.000 0.519 134 T N 2.645 117.154 114.554 -0.075 0.000 2.940 134 T HA 0.423 4.774 4.350 0.000 0.000 0.309 134 T C 0.721 175.384 174.700 -0.063 0.000 1.056 134 T CA 0.179 62.237 62.100 -0.070 0.000 1.137 134 T CB 0.889 69.698 68.868 -0.097 0.000 0.976 134 T HN 0.399 nan 8.240 nan 0.000 0.547 135 R N 1.148 121.625 120.500 -0.038 0.000 2.428 135 R HA 0.587 4.927 4.340 0.000 0.000 0.294 135 R C -0.724 175.563 176.300 -0.021 0.000 1.000 135 R CA -0.520 55.567 56.100 -0.021 0.000 0.960 135 R CB 0.910 31.216 30.300 0.009 0.000 1.076 135 R HN 0.646 nan 8.270 nan 0.000 0.475 136 c N 1.895 120.483 118.600 -0.020 0.000 3.213 136 c HA 0.596 5.166 4.570 0.000 0.000 0.319 136 c C -1.095 172.999 174.090 0.008 0.000 1.386 136 c CA -0.864 55.452 56.329 -0.021 0.000 1.494 136 c CB 1.676 44.151 42.510 -0.058 0.000 1.905 136 c HN 0.684 nan 8.230 nan 0.000 0.456 137 L N 1.693 122.925 121.223 0.015 0.000 2.381 137 L HA 0.835 5.175 4.340 0.000 0.000 0.274 137 L C -0.664 176.212 176.870 0.009 0.000 0.988 137 L CA -0.049 54.813 54.840 0.036 0.000 0.824 137 L CB 1.609 43.718 42.059 0.082 0.000 1.263 137 L HN 0.638 nan 8.230 nan 0.000 0.410 138 V N 2.126 122.031 119.914 -0.016 0.000 2.630 138 V HA 0.951 5.071 4.120 0.000 0.000 0.305 138 V C -0.058 176.003 176.094 -0.055 0.000 1.046 138 V CA -0.317 61.973 62.300 -0.016 0.000 0.934 138 V CB 1.342 33.174 31.823 0.015 0.000 1.003 138 V HN 0.899 nan 8.190 nan 0.000 0.451 139 S N 0.677 116.342 115.700 -0.059 0.000 2.579 139 S HA 1.025 5.495 4.470 0.000 0.000 0.272 139 S C -0.318 174.171 174.600 -0.184 0.000 1.141 139 S CA -0.177 57.912 58.200 -0.185 0.000 0.843 139 S CB 1.967 65.010 63.200 -0.262 0.000 1.122 139 S HN 1.999 nan 8.310 nan 0.000 0.468 140 G N -0.399 108.209 108.800 -0.319 0.000 2.328 140 G HA2 0.405 4.365 3.960 0.000 0.000 0.295 140 G HA3 0.405 4.365 3.960 0.000 0.000 0.295 140 G C -1.421 173.293 174.900 -0.310 0.000 1.413 140 G CA -0.803 44.144 45.100 -0.255 0.000 0.817 140 G HN 0.643 nan 8.290 nan 0.000 0.546 141 W N 1.303 122.642 121.300 0.066 0.000 3.194 141 W HA 0.390 5.050 4.660 0.000 0.000 0.408 141 W C 1.047 177.713 176.519 0.244 0.000 1.072 141 W CA -0.106 57.314 57.345 0.124 0.000 1.953 141 W CB 0.767 30.295 29.460 0.114 0.000 1.091 141 W HN 0.799 nan 8.180 nan 0.000 0.699 142 G N 1.088 110.104 108.800 0.360 0.000 2.553 142 G HA2 -0.070 3.890 3.960 0.000 0.000 0.278 142 G HA3 -0.070 3.890 3.960 0.000 0.000 0.278 142 G C 0.025 175.099 174.900 0.290 0.000 1.349 142 G CA -0.460 44.877 45.100 0.395 0.000 1.037 142 G HN -0.081 nan 8.290 nan 0.000 0.508 143 N N -0.476 118.314 118.700 0.151 0.000 2.412 143 N HA -0.001 4.739 4.740 0.000 0.000 0.258 143 N C 1.486 176.933 175.510 -0.106 0.000 1.236 143 N CA 0.005 52.909 53.050 -0.243 0.000 0.882 143 N CB 0.723 39.079 38.487 -0.218 0.000 1.066 143 N HN 0.330 nan 8.380 nan 0.000 0.465 144 L N 0.705 121.836 121.223 -0.152 0.000 2.478 144 L HA 0.066 4.406 4.340 0.000 0.000 0.223 144 L C 0.970 177.804 176.870 -0.059 0.000 1.140 144 L CA 0.410 55.209 54.840 -0.069 0.000 0.842 144 L CB -0.163 41.864 42.059 -0.053 0.000 0.953 144 L HN 0.372 nan 8.230 nan 0.000 0.452 145 S N -1.189 114.460 115.700 -0.085 0.000 2.542 145 S HA 0.554 5.024 4.470 0.000 0.000 0.293 145 S C 0.753 175.337 174.600 -0.028 0.000 1.089 145 S CA -0.349 57.822 58.200 -0.048 0.000 0.961 145 S CB 1.903 65.069 63.200 -0.056 0.000 1.062 145 S HN 0.139 nan 8.310 nan 0.000 0.483 146 G N 1.556 110.356 108.800 0.000 0.000 2.880 146 G HA2 0.123 4.083 3.960 0.000 0.000 0.209 146 G HA3 0.123 4.083 3.960 0.000 0.000 0.209 146 G C 0.779 175.690 174.900 0.018 0.000 1.157 146 G CA 0.477 45.589 45.100 0.021 0.000 0.779 146 G HN 0.641 nan 8.290 nan 0.000 0.539 147 S N -0.256 115.447 115.700 0.005 0.000 2.748 147 S HA 0.227 4.698 4.470 0.000 0.000 0.241 147 S C 1.248 175.849 174.600 0.001 0.000 1.064 147 S CA -0.134 58.070 58.200 0.007 0.000 0.892 147 S CB 0.354 63.558 63.200 0.007 0.000 0.810 147 S HN 0.202 nan 8.310 nan 0.000 0.555 148 S N 1.624 117.316 115.700 -0.013 0.000 2.694 148 S HA 0.579 5.049 4.470 0.000 0.000 0.278 148 S C -0.260 174.310 174.600 -0.049 0.000 1.152 148 S CA -0.614 57.575 58.200 -0.017 0.000 1.010 148 S CB 1.135 64.324 63.200 -0.018 0.000 1.104 148 S HN 0.257 nan 8.310 nan 0.000 0.547 149 S N 1.934 117.607 115.700 -0.045 0.000 2.474 149 S HA 0.452 4.922 4.470 0.000 0.000 0.321 149 S C -0.588 173.901 174.600 -0.185 0.000 1.080 149 S CA -0.740 57.383 58.200 -0.129 0.000 1.106 149 S CB -0.067 63.189 63.200 0.093 0.000 0.984 149 S HN 0.640 nan 8.310 nan 0.000 0.464 150 N N 2.481 120.935 118.700 -0.410 0.000 2.478 150 N HA 0.347 5.087 4.740 0.000 0.000 0.291 150 N C -2.051 173.250 175.510 -0.349 0.000 1.090 150 N CA -0.292 52.631 53.050 -0.211 0.000 0.911 150 N CB 1.114 39.548 38.487 -0.088 0.000 1.546 150 N HN 0.421 nan 8.380 nan 0.000 0.500 151 Y N 2.339 122.697 120.300 0.098 0.000 2.377 151 Y HA 0.501 5.051 4.550 0.000 0.000 0.339 151 Y C -1.760 174.234 175.900 0.156 0.000 1.011 151 Y CA -1.450 56.733 58.100 0.137 0.000 1.093 151 Y CB 1.401 39.953 38.460 0.154 0.000 1.201 151 Y HN 0.387 nan 8.280 nan 0.000 0.455 152 P HA 0.201 nan 4.420 nan 0.000 0.284 152 P C -0.534 176.977 177.300 0.351 0.000 1.258 152 P CA -0.355 62.909 63.100 0.273 0.000 0.824 152 P CB 1.875 33.696 31.700 0.201 0.000 1.038 153 D N -0.314 120.242 120.400 0.260 0.000 2.305 153 D HA 0.014 4.654 4.640 0.000 0.000 0.206 153 D C 0.171 176.683 176.300 0.354 0.000 0.974 153 D CA 1.134 55.274 54.000 0.234 0.000 0.871 153 D CB 0.192 41.073 40.800 0.134 0.000 0.947 153 D HN 0.325 nan 8.370 nan 0.000 0.516 154 T N 1.525 116.261 114.554 0.304 0.000 2.771 154 T HA 0.275 4.626 4.350 0.000 0.000 0.281 154 T C 0.058 174.796 174.700 0.063 0.000 0.982 154 T CA -0.722 61.527 62.100 0.249 0.000 0.978 154 T CB 1.927 70.878 68.868 0.137 0.000 0.930 154 T HN -0.123 nan 8.240 nan 0.000 0.447 155 L N 4.648 125.765 121.223 -0.176 0.000 2.578 155 L HA 0.112 4.453 4.340 0.000 0.000 0.279 155 L C 0.261 176.810 176.870 -0.536 0.000 1.227 155 L CA 0.737 55.057 54.840 -0.867 0.000 0.900 155 L CB 0.100 41.519 42.059 -1.068 0.000 1.144 155 L HN 0.437 nan 8.230 nan 0.000 0.496 156 R N 3.774 123.971 120.500 -0.504 0.000 2.598 156 R HA 0.561 4.901 4.340 0.000 0.000 0.279 156 R C -0.926 175.095 176.300 -0.464 0.000 0.984 156 R CA -0.524 55.349 56.100 -0.378 0.000 0.999 156 R CB 1.222 31.382 30.300 -0.233 0.000 1.114 156 R HN 0.663 nan 8.270 nan 0.000 0.493 157 c N 1.763 119.994 118.600 -0.614 0.000 2.634 157 c HA 0.686 5.256 4.570 0.000 0.000 0.313 157 c C -0.901 172.753 174.090 -0.726 0.000 1.198 157 c CA -0.682 55.230 56.329 -0.696 0.000 1.605 157 c CB 1.727 43.716 42.510 -0.868 0.000 2.196 157 c HN 0.669 nan 8.230 nan 0.000 0.486 158 L N 2.962 124.002 121.223 -0.306 0.000 2.464 158 L HA 0.545 4.885 4.340 0.000 0.000 0.266 158 L C -1.246 175.690 176.870 0.110 0.000 0.965 158 L CA 0.159 54.979 54.840 -0.034 0.000 0.833 158 L CB 1.680 43.770 42.059 0.051 0.000 1.296 158 L HN 0.618 nan 8.230 nan 0.000 0.405 159 D N 6.230 126.782 120.400 0.255 0.000 2.225 159 D HA 0.556 5.197 4.640 0.000 0.000 0.248 159 D C -0.594 175.849 176.300 0.237 0.000 1.096 159 D CA 0.130 54.259 54.000 0.215 0.000 0.863 159 D CB 1.678 42.613 40.800 0.224 0.000 1.156 159 D HN 0.628 nan 8.370 nan 0.000 0.450 160 L N -0.498 120.785 121.223 0.100 0.000 2.465 160 L HA 0.717 5.057 4.340 0.000 0.000 0.257 160 L C -3.203 173.593 176.870 -0.123 0.000 0.988 160 L CA -2.021 52.793 54.840 -0.043 0.000 0.827 160 L CB 3.149 45.138 42.059 -0.117 0.000 1.397 160 L HN 0.022 nan 8.230 nan 0.000 0.410 161 P HA 0.422 nan 4.420 nan 0.000 0.287 161 P C -0.597 176.622 177.300 -0.135 0.000 1.270 161 P CA -0.491 62.521 63.100 -0.147 0.000 0.844 161 P CB 2.033 33.657 31.700 -0.127 0.000 1.068 162 I N 2.366 122.881 120.570 -0.091 0.000 2.556 162 I HA 0.076 4.246 4.170 0.000 0.000 0.284 162 I C 0.947 177.040 176.117 -0.040 0.000 1.114 162 I CA -0.137 61.133 61.300 -0.050 0.000 1.418 162 I CB 0.024 37.917 38.000 -0.179 0.000 1.394 162 I HN 0.134 nan 8.210 nan 0.000 0.552 163 L N 5.405 126.636 121.223 0.013 0.000 2.416 163 L HA 0.334 4.675 4.340 0.000 0.000 0.262 163 L C 0.712 177.589 176.870 0.011 0.000 1.093 163 L CA -0.561 54.277 54.840 -0.002 0.000 0.801 163 L CB 1.220 43.281 42.059 0.003 0.000 1.191 163 L HN 0.668 nan 8.230 nan 0.000 0.459 164 S N -0.620 115.080 115.700 -0.000 0.000 2.603 164 S HA 0.134 4.604 4.470 0.000 0.000 0.268 164 S C 0.970 175.581 174.600 0.018 0.000 1.317 164 S CA -0.604 57.596 58.200 0.001 0.000 1.012 164 S CB 1.453 64.650 63.200 -0.006 0.000 0.926 164 S HN 0.585 nan 8.310 nan 0.000 0.539 165 S N 2.090 117.802 115.700 0.020 0.000 2.383 165 S HA -0.131 4.339 4.470 0.000 0.000 0.229 165 S C 2.082 176.697 174.600 0.026 0.000 1.030 165 S CA 1.590 59.809 58.200 0.032 0.000 1.002 165 S CB -0.729 62.487 63.200 0.026 0.000 0.829 165 S HN 0.785 nan 8.310 nan 0.000 0.467 166 S N 2.142 117.850 115.700 0.013 0.000 2.345 166 S HA -0.071 4.399 4.470 0.000 0.000 0.220 166 S C 2.225 176.827 174.600 0.002 0.000 1.031 166 S CA 1.274 59.478 58.200 0.008 0.000 0.996 166 S CB -0.549 62.652 63.200 0.003 0.000 0.882 166 S HN 0.537 nan 8.310 nan 0.000 0.445 167 S N 0.862 116.561 115.700 -0.002 0.000 2.370 167 S HA -0.172 4.298 4.470 0.000 0.000 0.226 167 S C 2.139 176.727 174.600 -0.020 0.000 1.033 167 S CA 1.118 59.309 58.200 -0.015 0.000 1.011 167 S CB -0.830 62.361 63.200 -0.015 0.000 0.852 167 S HN 0.676 nan 8.310 nan 0.000 0.457 168 c N 2.707 121.313 118.600 0.011 0.000 2.429 168 c HA -0.030 4.540 4.570 0.000 0.000 0.277 168 c C 2.524 176.644 174.090 0.049 0.000 1.262 168 c CA 0.788 57.139 56.329 0.037 0.000 1.733 168 c CB -1.599 40.952 42.510 0.068 0.000 2.010 168 c HN 0.508 nan 8.230 nan 0.000 0.483 169 N N 0.778 119.503 118.700 0.042 0.000 2.331 169 N HA -0.046 4.694 4.740 0.000 0.000 0.180 169 N C 1.927 177.447 175.510 0.016 0.000 1.019 169 N CA 1.378 54.457 53.050 0.049 0.000 0.881 169 N CB -0.372 38.140 38.487 0.042 0.000 0.972 169 N HN 0.530 nan 8.380 nan 0.000 0.435 170 S N 0.885 116.576 115.700 -0.016 0.000 2.368 170 S HA -0.020 4.450 4.470 0.000 0.000 0.224 170 S C 2.106 176.643 174.600 -0.105 0.000 1.029 170 S CA 1.015 59.190 58.200 -0.041 0.000 0.988 170 S CB -0.176 62.999 63.200 -0.042 0.000 0.838 170 S HN 0.473 nan 8.310 nan 0.000 0.462 171 A N 0.236 122.944 122.820 -0.186 0.000 1.930 171 A HA 0.034 4.354 4.320 0.000 0.000 0.217 171 A C 0.392 177.591 177.584 -0.642 0.000 1.175 171 A CA 0.996 52.761 52.037 -0.453 0.000 0.627 171 A CB -0.326 18.326 19.000 -0.579 0.000 0.815 171 A HN 0.541 nan 8.150 nan 0.000 0.443 172 Y N -0.721 119.527 120.300 -0.087 0.000 2.584 172 Y HA 0.351 4.901 4.550 0.000 0.000 0.358 172 Y C -2.800 173.111 175.900 0.019 0.000 1.028 172 Y CA -3.240 54.821 58.100 -0.064 0.000 1.148 172 Y CB 0.356 38.776 38.460 -0.067 0.000 1.126 172 Y HN 0.092 nan 8.280 nan 0.000 0.658 173 P HA 0.126 nan 4.420 nan 0.000 0.262 173 P C 0.978 178.346 177.300 0.114 0.000 1.199 173 P CA 1.227 64.385 63.100 0.097 0.000 0.763 173 P CB 0.653 32.391 31.700 0.063 0.000 0.790 174 G N 3.257 112.116 108.800 0.098 0.000 2.143 174 G HA2 -0.300 3.660 3.960 0.000 0.000 0.249 174 G HA3 -0.300 3.660 3.960 0.000 0.000 0.249 174 G C 0.612 175.569 174.900 0.096 0.000 0.981 174 G CA 0.038 45.187 45.100 0.081 0.000 0.665 174 G HN 0.565 nan 8.290 nan 0.000 0.528 175 Q N -0.967 118.923 119.800 0.149 0.000 2.164 175 Q HA 0.363 4.703 4.340 0.000 0.000 0.226 175 Q C 0.492 176.622 176.000 0.217 0.000 0.813 175 Q CA -0.217 55.686 55.803 0.168 0.000 0.978 175 Q CB 1.128 30.015 28.738 0.248 0.000 1.149 175 Q HN 0.482 nan 8.270 nan 0.000 0.489 176 I N 2.252 122.929 120.570 0.177 0.000 2.336 176 I HA 0.191 4.361 4.170 0.000 0.000 0.292 176 I C 0.857 177.040 176.117 0.110 0.000 0.991 176 I CA -0.065 61.328 61.300 0.155 0.000 1.227 176 I CB 1.043 39.116 38.000 0.121 0.000 1.366 176 I HN 0.056 nan 8.210 nan 0.000 0.466 177 T N 1.407 116.025 114.554 0.107 0.000 2.884 177 T HA 0.247 4.597 4.350 0.000 0.000 0.277 177 T C 1.227 175.971 174.700 0.074 0.000 0.976 177 T CA -0.209 61.935 62.100 0.074 0.000 0.956 177 T CB 1.111 70.015 68.868 0.061 0.000 1.113 177 T HN 0.571 nan 8.240 nan 0.000 0.554 178 S N 0.058 115.788 115.700 0.051 0.000 2.547 178 S HA -0.045 4.425 4.470 0.000 0.000 0.235 178 S C 1.028 175.664 174.600 0.060 0.000 0.980 178 S CA 0.112 58.338 58.200 0.044 0.000 0.941 178 S CB -0.623 62.584 63.200 0.012 0.000 0.763 178 S HN 0.696 nan 8.310 nan 0.000 0.532 179 N N 0.895 119.644 118.700 0.082 0.000 2.276 179 N HA 0.368 5.108 4.740 0.000 0.000 0.212 179 N C -0.451 175.178 175.510 0.198 0.000 1.127 179 N CA 0.259 53.392 53.050 0.138 0.000 0.834 179 N CB 0.204 38.789 38.487 0.163 0.000 1.014 179 N HN 0.520 nan 8.380 nan 0.000 0.491 180 M N 0.281 119.983 119.600 0.171 0.000 2.518 180 M HA 0.462 4.942 4.480 0.000 0.000 0.300 180 M C -1.285 175.135 176.300 0.201 0.000 1.175 180 M CA -0.991 54.386 55.300 0.129 0.000 0.890 180 M CB 2.517 35.164 32.600 0.080 0.000 1.710 180 M HN -0.040 nan 8.290 nan 0.000 0.453 181 F N -0.948 119.028 119.950 0.044 0.000 2.626 181 F HA 0.845 5.372 4.527 0.000 0.000 0.311 181 F C -1.420 174.406 175.800 0.043 0.000 1.088 181 F CA -1.234 56.787 58.000 0.035 0.000 0.949 181 F CB 0.806 39.829 39.000 0.039 0.000 1.322 181 F HN 0.465 nan 8.300 nan 0.000 0.461 182 c N 1.983 120.714 118.600 0.219 0.000 2.366 182 c HA 0.933 5.503 4.570 0.000 0.000 0.345 182 c C 0.026 174.271 174.090 0.259 0.000 1.209 182 c CA -0.101 56.298 56.329 0.117 0.000 2.050 182 c CB 0.618 43.168 42.510 0.067 0.000 2.359 182 c HN 1.055 nan 8.230 nan 0.000 0.527 183 A N 2.305 125.256 122.820 0.219 0.000 2.547 183 A HA 0.683 5.003 4.320 0.000 0.000 0.279 183 A C -1.068 176.522 177.584 0.010 0.000 1.088 183 A CA -0.348 51.748 52.037 0.099 0.000 0.796 183 A CB 0.146 19.142 19.000 -0.007 0.000 1.308 183 A HN 0.645 nan 8.150 nan 0.000 0.415 184 F N 3.052 123.031 119.950 0.049 0.000 2.411 184 F HA 0.329 4.856 4.527 0.000 0.000 0.350 184 F C 1.542 177.353 175.800 0.018 0.000 1.114 184 F CA -0.860 57.158 58.000 0.031 0.000 1.135 184 F CB 1.232 40.250 39.000 0.030 0.000 1.120 184 F HN 0.492 nan 8.300 nan 0.000 0.495 185 M N 1.940 121.620 119.600 0.132 0.000 2.476 185 M HA -0.084 4.396 4.480 0.000 0.000 0.262 185 M C 1.968 178.316 176.300 0.080 0.000 1.079 185 M CA 0.867 56.207 55.300 0.067 0.000 1.104 185 M CB -0.710 31.906 32.600 0.026 0.000 1.409 185 M HN 0.616 nan 8.290 nan 0.000 0.467 186 E N 0.616 120.890 120.200 0.123 0.000 2.371 186 E HA 0.167 4.517 4.350 0.000 0.000 0.194 186 E C 0.625 177.272 176.600 0.078 0.000 1.012 186 E CA 0.834 57.282 56.400 0.081 0.000 0.860 186 E CB -0.163 29.577 29.700 0.066 0.000 0.811 186 E HN 0.381 nan 8.360 nan 0.000 0.502 187 G N 1.991 110.865 108.800 0.124 0.000 3.322 187 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 187 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 187 G C -0.773 174.173 174.900 0.076 0.000 1.015 187 G CA -0.271 44.892 45.100 0.106 0.000 0.826 187 G HN 0.215 nan 8.290 nan 0.000 0.538 188 K N 0.559 120.986 120.400 0.046 0.000 6.677 188 K HA -0.026 4.295 4.320 0.000 0.000 0.638 188 K C -0.216 176.545 176.600 0.267 0.000 2.505 188 K CA 1.704 58.050 56.287 0.097 0.000 1.869 188 K CB 0.012 32.480 32.500 -0.053 0.000 1.896 188 K HN 1.093 nan 8.250 nan 0.000 0.278 189 D N -0.267 120.250 120.400 0.195 0.000 2.742 189 D HA 0.222 4.862 4.640 0.000 0.000 0.262 189 D C -0.966 175.418 176.300 0.139 0.000 1.240 189 D CA 0.100 54.212 54.000 0.187 0.000 0.752 189 D CB 1.181 42.070 40.800 0.148 0.000 1.290 189 D HN 0.365 nan 8.370 nan 0.000 0.420 190 S N -0.232 115.557 115.700 0.148 0.000 2.655 190 S HA 0.737 5.207 4.470 0.000 0.000 0.265 190 S C 0.213 174.867 174.600 0.091 0.000 1.240 190 S CA -0.458 57.815 58.200 0.122 0.000 0.986 190 S CB 1.396 64.695 63.200 0.166 0.000 0.985 190 S HN 0.750 nan 8.310 nan 0.000 0.562 191 c N 0.098 118.756 118.600 0.097 0.000 3.293 191 c HA 0.463 5.033 4.570 0.000 0.000 0.362 191 c C -1.276 172.897 174.090 0.139 0.000 1.539 191 c CA -0.751 55.638 56.329 0.100 0.000 1.201 191 c CB 0.867 43.423 42.510 0.078 0.000 1.770 191 c HN 1.111 nan 8.230 nan 0.000 0.440 192 Q N 1.337 121.230 119.800 0.156 0.000 2.283 192 Q HA 0.387 4.727 4.340 0.000 0.000 0.301 192 Q C 0.878 177.050 176.000 0.286 0.000 1.063 192 Q CA 0.980 56.908 55.803 0.208 0.000 0.952 192 Q CB 0.095 28.956 28.738 0.206 0.000 1.166 192 Q HN 2.002 nan 8.270 nan 0.000 0.381 193 G N 2.823 111.785 108.800 0.270 0.000 2.217 193 G HA2 -0.241 3.719 3.960 0.000 0.000 0.246 193 G HA3 -0.241 3.719 3.960 0.000 0.000 0.246 193 G C 0.331 175.386 174.900 0.258 0.000 0.990 193 G CA 0.218 45.487 45.100 0.282 0.000 0.627 193 G HN 0.715 nan 8.290 nan 0.000 0.522 194 D N 0.962 121.493 120.400 0.219 0.000 2.333 194 D HA 0.175 4.815 4.640 0.000 0.000 0.208 194 D C 1.341 177.736 176.300 0.159 0.000 0.984 194 D CA 0.709 54.815 54.000 0.177 0.000 0.873 194 D CB 0.076 40.961 40.800 0.142 0.000 0.935 194 D HN 0.371 nan 8.370 nan 0.000 0.521 195 S N -0.297 115.506 115.700 0.172 0.000 2.573 195 S HA 0.257 4.727 4.470 0.000 0.000 0.297 195 S C 1.563 176.204 174.600 0.068 0.000 1.280 195 S CA 0.860 59.153 58.200 0.154 0.000 1.061 195 S CB 0.815 64.168 63.200 0.256 0.000 0.812 195 S HN 0.486 nan 8.310 nan 0.000 0.500 196 G N 2.211 111.038 108.800 0.046 0.000 2.217 196 G HA2 -0.181 3.779 3.960 0.000 0.000 0.246 196 G HA3 -0.181 3.779 3.960 0.000 0.000 0.246 196 G C 0.404 175.352 174.900 0.078 0.000 0.990 196 G CA -0.104 45.013 45.100 0.028 0.000 0.627 196 G HN 1.141 nan 8.290 nan 0.000 0.522 197 G N 0.925 109.789 108.800 0.107 0.000 2.572 197 G HA2 0.590 4.551 3.960 0.000 0.000 0.261 197 G HA3 0.590 4.551 3.960 0.000 0.000 0.261 197 G C -1.857 173.117 174.900 0.124 0.000 1.197 197 G CA -0.295 44.876 45.100 0.117 0.000 0.870 197 G HN 0.327 nan 8.290 nan 0.000 0.548 198 P HA 0.239 nan 4.420 nan 0.000 0.280 198 P C -0.715 176.621 177.300 0.059 0.000 1.244 198 P CA -0.254 62.901 63.100 0.092 0.000 0.784 198 P CB 1.724 33.496 31.700 0.119 0.000 0.913 199 V N 4.695 124.617 119.914 0.013 0.000 2.326 199 V HA 0.208 4.328 4.120 0.000 0.000 0.281 199 V C 0.258 176.330 176.094 -0.036 0.000 1.015 199 V CA -0.607 61.664 62.300 -0.047 0.000 0.823 199 V CB 1.786 33.522 31.823 -0.145 0.000 1.009 199 V HN 0.291 nan 8.190 nan 0.000 0.436 200 V N 4.316 124.204 119.914 -0.045 0.000 2.459 200 V HA 0.482 4.603 4.120 0.000 0.000 0.295 200 V C -0.297 175.771 176.094 -0.042 0.000 1.029 200 V CA -0.364 61.886 62.300 -0.084 0.000 0.874 200 V CB 1.822 33.540 31.823 -0.175 0.000 0.985 200 V HN 0.955 nan 8.190 nan 0.000 0.438 201 c N 4.616 123.183 118.600 -0.054 0.000 2.346 201 c HA 0.487 5.057 4.570 0.000 0.000 0.326 201 c C 0.478 174.545 174.090 -0.040 0.000 1.224 201 c CA -1.179 55.122 56.329 -0.046 0.000 1.408 201 c CB 0.357 42.823 42.510 -0.072 0.000 2.089 201 c HN 0.968 nan 8.230 nan 0.000 0.456 202 N N 1.929 120.617 118.700 -0.019 0.000 2.714 202 N HA -0.186 4.554 4.740 0.000 0.000 0.253 202 N C 1.025 176.526 175.510 -0.015 0.000 1.024 202 N CA 1.669 54.711 53.050 -0.013 0.000 0.726 202 N CB -1.028 37.447 38.487 -0.021 0.000 0.908 202 N HN 1.639 nan 8.380 nan 0.000 0.542 203 G N -0.947 107.848 108.800 -0.009 0.000 2.168 203 G HA2 -0.339 3.621 3.960 0.000 0.000 0.257 203 G HA3 -0.339 3.621 3.960 0.000 0.000 0.257 203 G C 0.061 174.928 174.900 -0.055 0.000 0.997 203 G CA 1.182 46.273 45.100 -0.015 0.000 0.708 203 G HN 0.638 nan 8.290 nan 0.000 0.520 210 Q N 2.285 122.095 119.800 0.017 0.000 2.396 210 Q HA 0.513 4.853 4.340 0.000 0.000 0.220 210 Q C 0.579 176.737 176.000 0.262 0.000 0.900 210 Q CA 0.851 56.692 55.803 0.063 0.000 0.925 210 Q CB 1.790 30.496 28.738 -0.054 0.000 1.065 210 Q HN 0.764 nan 8.270 nan 0.000 0.535 211 G N -0.307 108.657 108.800 0.273 0.000 2.672 211 G HA2 0.547 4.507 3.960 0.000 0.000 0.292 211 G HA3 0.547 4.507 3.960 0.000 0.000 0.292 211 G C -1.530 173.481 174.900 0.185 0.000 1.375 211 G CA -0.317 44.984 45.100 0.335 0.000 0.890 211 G HN -0.074 nan 8.290 nan 0.000 0.476 212 V N 0.605 120.632 119.914 0.188 0.000 2.540 212 V HA 0.363 4.483 4.120 0.000 0.000 0.302 212 V C 0.233 176.462 176.094 0.225 0.000 1.035 212 V CA -0.710 61.688 62.300 0.163 0.000 0.873 212 V CB 1.841 33.728 31.823 0.106 0.000 0.992 212 V HN 0.636 nan 8.190 nan 0.000 0.428 213 V N 4.081 124.142 119.914 0.245 0.000 2.493 213 V HA 0.108 4.228 4.120 0.000 0.000 0.292 213 V C 1.063 177.183 176.094 0.043 0.000 1.016 213 V CA 1.240 63.627 62.300 0.147 0.000 1.097 213 V CB 0.783 32.712 31.823 0.177 0.000 0.947 213 V HN 1.073 nan 8.190 nan 0.000 0.479 214 S N 4.824 120.456 115.700 -0.113 0.000 3.249 214 S HA 0.345 4.815 4.470 0.000 0.000 0.237 214 S C -0.037 174.681 174.600 0.198 0.000 1.007 214 S CA 0.063 58.337 58.200 0.124 0.000 0.811 214 S CB 0.531 63.795 63.200 0.107 0.000 0.832 214 S HN 0.892 nan 8.310 nan 0.000 0.573 215 W N -0.182 120.973 121.300 -0.242 0.000 2.895 215 W HA 0.610 5.270 4.660 0.000 0.000 0.377 215 W C -0.575 175.789 176.519 -0.258 0.000 1.191 215 W CA -0.457 56.760 57.345 -0.213 0.000 1.179 215 W CB 0.305 29.636 29.460 -0.215 0.000 1.469 215 W HN 0.583 nan 8.180 nan 0.000 0.577 216 G N -0.257 108.664 108.800 0.202 0.000 2.368 216 G HA2 0.455 4.416 3.960 0.000 0.000 0.293 216 G HA3 0.455 4.416 3.960 0.000 0.000 0.293 216 G C -2.476 172.687 174.900 0.439 0.000 1.467 216 G CA -0.868 44.250 45.100 0.030 0.000 0.804 216 G HN 0.445 nan 8.290 nan 0.000 0.535 220 c N 0.654 119.322 118.600 0.112 0.000 3.421 220 c HA 0.807 5.377 4.570 0.000 0.000 0.194 220 c C -0.189 173.954 174.090 0.089 0.000 1.418 220 c CA -0.407 55.979 56.329 0.096 0.000 1.226 220 c CB -1.019 41.537 42.510 0.076 0.000 1.875 220 c HN 0.680 nan 8.230 nan 0.000 0.561 221 Q N 0.366 120.220 119.800 0.090 0.000 2.944 221 Q HA 0.123 4.463 4.340 0.000 0.000 0.247 221 Q C -1.069 174.969 176.000 0.064 0.000 0.985 221 Q CA -0.780 55.070 55.803 0.077 0.000 0.872 221 Q CB 0.959 29.755 28.738 0.095 0.000 2.052 221 Q HN 0.751 nan 8.270 nan 0.000 0.515 222 R N 1.734 122.263 120.500 0.047 0.000 2.537 222 R HA 0.310 4.650 4.340 0.000 0.000 0.280 222 R C -0.252 176.052 176.300 0.006 0.000 1.058 222 R CA -0.001 56.119 56.100 0.033 0.000 1.057 222 R CB 0.148 30.463 30.300 0.026 0.000 0.973 222 R HN 0.716 nan 8.270 nan 0.000 0.438 223 N N 0.496 119.188 118.700 -0.015 0.000 2.753 223 N HA -0.132 4.608 4.740 0.000 0.000 0.251 223 N C -1.129 174.275 175.510 -0.178 0.000 1.097 223 N CA 1.313 54.314 53.050 -0.081 0.000 0.786 223 N CB -0.461 37.979 38.487 -0.079 0.000 1.137 223 N HN 0.684 nan 8.380 nan 0.000 0.566 224 K N 0.201 120.537 120.400 -0.107 0.000 2.762 224 K HA 0.312 4.632 4.320 0.000 0.000 0.180 224 K C -2.315 174.296 176.600 0.018 0.000 1.067 224 K CA -1.223 54.979 56.287 -0.142 0.000 0.973 224 K CB 1.844 34.371 32.500 0.045 0.000 1.290 224 K HN 0.162 nan 8.250 nan 0.000 0.604 225 P HA 0.033 nan 4.420 nan 0.000 0.272 225 P C 0.405 177.716 177.300 0.019 0.000 1.240 225 P CA -0.128 62.996 63.100 0.040 0.000 0.791 225 P CB 0.814 32.520 31.700 0.010 0.000 0.978 226 G N -0.107 108.670 108.800 -0.038 0.000 2.483 226 G HA2 0.420 4.380 3.960 0.000 0.000 0.248 226 G HA3 0.420 4.380 3.960 0.000 0.000 0.248 226 G C -0.565 173.989 174.900 -0.576 0.000 1.248 226 G CA -0.394 44.511 45.100 -0.325 0.000 0.838 226 G HN 0.349 nan 8.290 nan 0.000 0.566 227 V N 1.897 121.187 119.914 -1.039 0.000 2.513 227 V HA 0.499 4.619 4.120 0.000 0.000 0.299 227 V C -0.934 174.455 176.094 -1.175 0.000 1.035 227 V CA -0.600 61.050 62.300 -1.082 0.000 0.889 227 V CB 1.091 31.864 31.823 -1.749 0.000 0.988 227 V HN 0.647 nan 8.190 nan 0.000 0.440 228 Y N 0.611 120.493 120.300 -0.697 0.000 2.512 228 Y HA 0.466 5.016 4.550 0.000 0.000 0.348 228 Y C 0.678 176.291 175.900 -0.479 0.000 0.990 228 Y CA -0.812 56.885 58.100 -0.673 0.000 1.033 228 Y CB 2.059 39.811 38.460 -1.179 0.000 1.259 228 Y HN 0.528 nan 8.280 nan 0.000 0.461 229 T N 2.763 117.298 114.554 -0.030 0.000 2.834 229 T HA 0.073 4.423 4.350 0.000 0.000 0.298 229 T C 0.022 174.884 174.700 0.271 0.000 0.966 229 T CA -0.487 61.682 62.100 0.115 0.000 1.141 229 T CB 0.133 69.056 68.868 0.092 0.000 0.905 229 T HN 0.372 nan 8.240 nan 0.000 0.535 230 K N 3.990 124.636 120.400 0.411 0.000 2.167 230 K HA 0.183 4.503 4.320 0.000 0.000 0.275 230 K C 0.984 177.847 176.600 0.438 0.000 1.103 230 K CA -0.306 56.294 56.287 0.523 0.000 0.963 230 K CB -0.111 32.632 32.500 0.404 0.000 1.243 230 K HN 0.379 nan 8.250 nan 0.000 0.407 231 V N 3.527 123.680 119.914 0.397 0.000 2.594 231 V HA -0.302 3.818 4.120 0.000 0.000 0.253 231 V C 2.229 178.497 176.094 0.291 0.000 1.069 231 V CA 1.732 64.261 62.300 0.382 0.000 1.082 231 V CB -0.856 31.111 31.823 0.242 0.000 0.680 231 V HN 1.004 nan 8.190 nan 0.000 0.469 232 c N 0.141 118.834 118.600 0.155 0.000 2.437 232 c HA -0.027 4.544 4.570 0.000 0.000 0.283 232 c C 2.198 176.298 174.090 0.016 0.000 1.424 232 c CA 0.342 56.711 56.329 0.067 0.000 1.782 232 c CB -1.638 40.877 42.510 0.007 0.000 1.833 232 c HN 0.555 nan 8.230 nan 0.000 0.532 233 N N 0.199 118.864 118.700 -0.059 0.000 2.550 233 N HA 0.022 4.763 4.740 0.000 0.000 0.186 233 N C 0.537 175.758 175.510 -0.483 0.000 1.110 233 N CA 0.962 53.828 53.050 -0.308 0.000 0.912 233 N CB -0.394 37.789 38.487 -0.507 0.000 0.968 233 N HN 0.766 nan 8.380 nan 0.000 0.448 234 Y N -0.558 119.822 120.300 0.132 0.000 2.584 234 Y HA 0.325 4.875 4.550 0.000 0.000 0.254 234 Y C 1.876 177.907 175.900 0.218 0.000 1.177 234 Y CA -0.543 57.697 58.100 0.234 0.000 1.216 234 Y CB 0.208 38.858 38.460 0.316 0.000 1.172 234 Y HN -0.098 nan 8.280 nan 0.000 0.529 235 R N 0.101 120.718 120.500 0.195 0.000 2.091 235 R HA -0.160 4.180 4.340 0.000 0.000 0.238 235 R C 1.641 177.997 176.300 0.094 0.000 1.136 235 R CA 2.032 58.203 56.100 0.120 0.000 0.959 235 R CB -0.032 30.303 30.300 0.059 0.000 0.856 235 R HN 0.219 nan 8.270 nan 0.000 0.437 236 S N -0.219 115.546 115.700 0.109 0.000 2.357 236 S HA -0.147 4.323 4.470 0.000 0.000 0.221 236 S C 1.179 175.849 174.600 0.117 0.000 1.031 236 S CA 1.069 59.319 58.200 0.083 0.000 0.982 236 S CB -0.470 62.779 63.200 0.082 0.000 0.853 236 S HN 0.563 nan 8.310 nan 0.000 0.458 237 W N 2.679 124.030 121.300 0.084 0.000 2.335 237 W HA -0.073 4.587 4.660 0.000 0.000 0.311 237 W C 1.646 178.185 176.519 0.035 0.000 1.213 237 W CA 1.063 58.465 57.345 0.094 0.000 1.274 237 W CB -0.521 29.087 29.460 0.246 0.000 1.148 237 W HN 0.181 nan 8.180 nan 0.000 0.498 238 I N 0.065 120.585 120.570 -0.083 0.000 2.179 238 I HA -0.373 3.797 4.170 0.000 0.000 0.242 238 I C 2.566 178.430 176.117 -0.421 0.000 1.088 238 I CA 1.773 62.849 61.300 -0.372 0.000 1.357 238 I CB -1.086 36.867 38.000 -0.079 0.000 1.051 238 I HN -0.136 nan 8.210 nan 0.000 0.409 239 S N 0.574 116.132 115.700 -0.237 0.000 2.359 239 S HA -0.176 4.294 4.470 0.000 0.000 0.224 239 S C 2.205 176.646 174.600 -0.265 0.000 1.035 239 S CA 1.892 59.958 58.200 -0.224 0.000 1.018 239 S CB -0.252 62.879 63.200 -0.116 0.000 0.876 239 S HN 0.430 nan 8.310 nan 0.000 0.448 240 S N 1.268 116.822 115.700 -0.243 0.000 2.368 240 S HA -0.085 4.385 4.470 0.000 0.000 0.224 240 S C 2.102 176.509 174.600 -0.323 0.000 1.029 240 S CA 1.496 59.565 58.200 -0.219 0.000 0.988 240 S CB -0.790 62.324 63.200 -0.145 0.000 0.838 240 S HN 0.570 nan 8.310 nan 0.000 0.462 241 T N 2.636 116.861 114.554 -0.549 0.000 2.777 241 T HA 0.043 4.393 4.350 0.000 0.000 0.266 241 T C 1.851 176.184 174.700 -0.611 0.000 1.040 241 T CA 1.160 62.906 62.100 -0.590 0.000 1.141 241 T CB -0.342 67.943 68.868 -0.972 0.000 0.868 241 T HN 0.288 nan 8.240 nan 0.000 0.444 242 M N 1.115 120.207 119.600 -0.847 0.000 2.117 242 M HA -0.075 4.405 4.480 0.000 0.000 0.262 242 M C 2.614 178.682 176.300 -0.387 0.000 1.065 242 M CA 1.200 55.872 55.300 -1.046 0.000 1.114 242 M CB -0.376 31.574 32.600 -1.084 0.000 1.361 242 M HN 0.131 nan 8.290 nan 0.000 0.408 243 S N -0.119 115.418 115.700 -0.272 0.000 2.402 243 S HA -0.069 4.402 4.470 0.000 0.000 0.229 243 S C 1.758 176.326 174.600 -0.054 0.000 1.021 243 S CA 1.371 59.499 58.200 -0.120 0.000 0.974 243 S CB -0.133 63.001 63.200 -0.110 0.000 0.800 243 S HN 0.400 nan 8.310 nan 0.000 0.484 244 S N 1.134 116.791 115.700 -0.072 0.000 2.556 244 S HA 0.272 4.743 4.470 0.000 0.000 0.216 244 S C 0.409 175.033 174.600 0.039 0.000 0.970 244 S CA -0.345 57.844 58.200 -0.018 0.000 0.912 244 S CB 0.095 63.273 63.200 -0.037 0.000 0.790 244 S HN 0.393 nan 8.310 nan 0.000 0.504 245 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 53.176 53.050 0.211 0.000 0.885 245 N CB 0.000 38.678 38.487 0.318 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667