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 1ppc_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 0.000 176.110 176.117 -0.011 0.000 1.063 16 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 16 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 17 V N 4.312 124.229 119.914 0.006 0.000 2.427 17 V HA 0.674 4.837 4.120 0.070 0.000 0.286 17 V C 1.149 177.242 176.094 -0.001 0.000 1.034 17 V CA 0.569 62.869 62.300 -0.001 0.000 0.893 17 V CB 1.280 33.108 31.823 0.009 0.000 0.982 17 V HN 1.139 nan 8.190 nan 0.000 0.452 18 G N 3.605 112.399 108.800 -0.011 0.000 2.153 18 G HA2 -0.157 3.845 3.960 0.070 0.000 0.252 18 G HA3 -0.157 3.845 3.960 0.070 0.000 0.252 18 G C 0.487 175.391 174.900 0.007 0.000 0.994 18 G CA 0.250 45.339 45.100 -0.018 0.000 0.698 18 G HN 1.282 nan 8.290 nan 0.000 0.521 19 G N -0.738 108.069 108.800 0.012 0.000 2.641 19 G HA2 0.863 4.866 3.960 0.070 0.000 0.239 19 G HA3 0.863 4.866 3.960 0.070 0.000 0.239 19 G C -0.345 174.613 174.900 0.098 0.000 1.402 19 G CA -0.382 44.736 45.100 0.030 0.000 1.046 19 G HN 1.315 nan 8.290 nan 0.000 0.565 20 Y N -3.286 116.992 120.300 -0.038 0.000 2.588 20 Y HA 0.659 5.254 4.550 0.074 0.000 0.343 20 Y C -0.139 175.732 175.900 -0.047 0.000 1.065 20 Y CA -1.441 56.637 58.100 -0.036 0.000 1.038 20 Y CB 0.519 38.961 38.460 -0.030 0.000 1.297 20 Y HN 0.419 nan 8.280 nan 0.000 0.467 21 T N 1.637 116.223 114.554 0.053 0.000 2.817 21 T HA 0.045 4.437 4.350 0.070 0.000 0.295 21 T C 0.850 175.536 174.700 -0.023 0.000 0.958 21 T CA -0.116 61.967 62.100 -0.029 0.000 1.157 21 T CB 0.191 69.076 68.868 0.028 0.000 0.898 21 T HN 0.924 nan 8.240 nan 0.000 0.536 22 c N 2.769 121.267 118.600 -0.170 0.000 2.425 22 c HA 0.328 4.940 4.570 0.070 0.000 0.277 22 c C 1.709 175.800 174.090 0.002 0.000 1.280 22 c CA 0.427 56.682 56.329 -0.124 0.000 1.744 22 c CB -1.688 40.694 42.510 -0.213 0.000 1.989 22 c HN 1.262 nan 8.230 nan 0.000 0.491 23 G N -0.666 108.127 108.800 -0.012 0.000 2.770 23 G HA2 0.396 4.398 3.960 0.070 0.000 0.686 23 G HA3 0.396 4.398 3.960 0.070 0.000 0.686 23 G C -0.548 174.346 174.900 -0.009 0.000 1.180 23 G CA -0.490 44.615 45.100 0.009 0.000 0.767 23 G HN 0.967 nan 8.290 nan 0.000 0.646 24 A N 2.107 124.931 122.820 0.007 0.000 2.492 24 A HA 0.571 4.933 4.320 0.070 0.000 0.254 24 A C 1.422 179.008 177.584 0.004 0.000 1.091 24 A CA 0.876 52.921 52.037 0.013 0.000 0.768 24 A CB -0.161 18.854 19.000 0.026 0.000 1.028 24 A HN 1.957 nan 8.150 nan 0.000 0.498 25 N N 1.061 119.759 118.700 -0.003 0.000 2.741 25 N HA -0.187 4.595 4.740 0.070 0.000 0.251 25 N C 0.847 176.336 175.510 -0.036 0.000 1.112 25 N CA 1.611 54.653 53.050 -0.013 0.000 0.750 25 N CB -1.793 36.699 38.487 0.007 0.000 1.119 25 N HN 1.038 nan 8.380 nan 0.000 0.561 26 T N -3.737 110.787 114.554 -0.051 0.000 3.148 26 T HA 0.239 4.631 4.350 0.070 0.000 0.253 26 T C 0.767 175.410 174.700 -0.094 0.000 1.134 26 T CA 0.340 62.415 62.100 -0.043 0.000 1.051 26 T CB 0.387 69.244 68.868 -0.018 0.000 0.959 26 T HN 0.041 nan 8.240 nan 0.000 0.525 27 V N 3.569 123.364 119.914 -0.197 0.000 2.313 27 V HA 0.308 4.470 4.120 0.070 0.000 0.262 27 V C -1.723 174.068 176.094 -0.506 0.000 1.011 27 V CA -1.588 60.450 62.300 -0.437 0.000 0.858 27 V CB 1.283 32.812 31.823 -0.489 0.000 1.104 27 V HN 0.174 nan 8.190 nan 0.000 0.456 28 P HA -0.079 nan 4.420 nan 0.000 0.233 28 P C 0.907 178.174 177.300 -0.055 0.000 1.167 28 P CA 0.830 63.866 63.100 -0.107 0.000 0.770 28 P CB 0.086 31.793 31.700 0.011 0.000 0.837 29 Y N -1.430 118.895 120.300 0.042 0.000 2.466 29 Y HA 0.397 4.994 4.550 0.078 0.000 0.272 29 Y C 1.124 177.062 175.900 0.063 0.000 1.169 29 Y CA -1.079 57.052 58.100 0.052 0.000 1.285 29 Y CB -1.180 37.306 38.460 0.044 0.000 1.078 29 Y HN -0.155 nan 8.280 nan 0.000 0.523 30 Q N 1.984 121.655 119.800 -0.215 0.000 2.304 30 Q HA 0.435 4.817 4.340 0.070 0.000 0.260 30 Q C -1.196 174.884 176.000 0.132 0.000 0.965 30 Q CA -0.196 55.583 55.803 -0.040 0.000 0.898 30 Q CB 1.168 29.780 28.738 -0.209 0.000 1.196 30 Q HN 0.245 nan 8.270 nan 0.000 0.402 31 V N 3.321 123.350 119.914 0.191 0.000 2.715 31 V HA 0.553 4.715 4.120 0.070 0.000 0.310 31 V C -0.647 175.586 176.094 0.232 0.000 1.054 31 V CA -0.692 61.712 62.300 0.173 0.000 0.928 31 V CB 2.181 34.068 31.823 0.107 0.000 1.007 31 V HN 0.848 nan 8.190 nan 0.000 0.437 32 S N 4.463 120.207 115.700 0.072 0.000 2.437 32 S HA 0.652 5.164 4.470 0.070 0.000 0.305 32 S C -0.822 173.651 174.600 -0.213 0.000 1.109 32 S CA -0.624 57.540 58.200 -0.060 0.000 1.099 32 S CB 0.460 63.412 63.200 -0.414 0.000 1.004 32 S HN 0.534 nan 8.310 nan 0.000 0.475 33 L N 5.481 126.450 121.223 -0.423 0.000 2.276 33 L HA 0.519 4.901 4.340 0.070 0.000 0.286 33 L C 0.649 177.037 176.870 -0.804 0.000 1.061 33 L CA -0.589 53.854 54.840 -0.661 0.000 0.807 33 L CB 0.916 42.366 42.059 -1.015 0.000 1.177 33 L HN 0.674 nan 8.230 nan 0.000 0.429 38 G N 0.619 109.326 108.800 -0.154 0.000 2.175 38 G HA2 -0.105 3.897 3.960 0.070 0.000 0.244 38 G HA3 -0.105 3.897 3.960 0.070 0.000 0.244 38 G C -0.179 174.800 174.900 0.131 0.000 0.982 38 G CA 0.818 45.920 45.100 0.003 0.000 0.641 38 G HN 2.143 nan 8.290 nan 0.000 0.527 39 Y N -2.997 117.275 120.300 -0.047 0.000 2.687 39 Y HA 0.656 5.243 4.550 0.061 0.000 0.338 39 Y C -0.568 175.325 175.900 -0.011 0.000 1.189 39 Y CA -1.548 56.525 58.100 -0.046 0.000 1.097 39 Y CB 0.095 38.525 38.460 -0.050 0.000 1.342 39 Y HN 0.484 nan 8.280 nan 0.000 0.461 40 H N 2.802 121.817 119.070 -0.091 0.000 2.848 40 H HA 0.368 4.977 4.556 0.089 0.000 0.317 40 H C -0.100 175.216 175.328 -0.020 0.000 1.046 40 H CA 0.167 56.094 56.048 -0.202 0.000 1.470 40 H CB 0.544 30.152 29.762 -0.256 0.000 1.483 40 H HN 0.660 nan 8.280 nan 0.000 0.548 41 F N 1.110 120.613 119.950 -0.745 0.000 2.834 41 F HA 0.447 5.017 4.527 0.071 0.000 0.332 41 F C -0.460 175.084 175.800 -0.427 0.000 1.056 41 F CA -0.727 57.015 58.000 -0.429 0.000 1.178 41 F CB -0.001 38.822 39.000 -0.295 0.000 1.037 41 F HN 0.460 nan 8.300 nan 0.000 0.580 42 c N 0.440 118.372 118.600 -1.114 0.000 3.312 42 c HA 0.758 5.370 4.570 0.070 0.000 0.332 42 c C 0.584 174.477 174.090 -0.328 0.000 1.340 42 c CA -0.532 55.484 56.329 -0.521 0.000 1.265 42 c CB 1.180 43.431 42.510 -0.432 0.000 1.563 42 c HN 0.701 nan 8.230 nan 0.000 0.471 43 G N -0.133 108.673 108.800 0.009 0.000 2.613 43 G HA2 0.855 4.857 3.960 0.070 0.000 0.303 43 G HA3 0.855 4.857 3.960 0.070 0.000 0.303 43 G C -0.300 174.626 174.900 0.043 0.000 1.312 43 G CA 0.144 45.333 45.100 0.147 0.000 1.036 43 G HN 1.471 nan 8.290 nan 0.000 0.513 44 G N -1.933 106.926 108.800 0.098 0.000 2.495 44 G HA2 0.523 4.525 3.960 0.070 0.000 0.294 44 G HA3 0.523 4.525 3.960 0.070 0.000 0.294 44 G C -1.437 173.549 174.900 0.142 0.000 1.397 44 G CA -0.281 44.870 45.100 0.085 0.000 0.790 44 G HN 0.913 nan 8.290 nan 0.000 0.486 45 S N -0.559 115.231 115.700 0.150 0.000 2.557 45 S HA 0.509 5.021 4.470 0.070 0.000 0.291 45 S C -0.812 173.894 174.600 0.176 0.000 1.116 45 S CA -0.502 57.822 58.200 0.208 0.000 0.992 45 S CB 1.721 65.031 63.200 0.183 0.000 1.028 45 S HN 0.770 nan 8.310 nan 0.000 0.484 46 L N 4.971 126.314 121.223 0.200 0.000 2.361 46 L HA 0.418 4.800 4.340 0.070 0.000 0.278 46 L C 0.604 177.561 176.870 0.145 0.000 1.113 46 L CA 0.299 55.238 54.840 0.165 0.000 0.849 46 L CB 0.034 42.190 42.059 0.161 0.000 1.155 46 L HN 0.819 nan 8.230 nan 0.000 0.452 47 I N 1.030 121.680 120.570 0.133 0.000 4.070 47 I HA 0.427 4.639 4.170 0.070 0.000 0.328 47 I C -0.093 176.080 176.117 0.094 0.000 1.298 47 I CA -0.176 61.179 61.300 0.091 0.000 1.173 47 I CB -0.031 38.009 38.000 0.066 0.000 1.051 47 I HN 0.690 nan 8.210 nan 0.000 0.409 48 N N -0.174 118.609 118.700 0.138 0.000 3.308 48 N HA 0.116 4.898 4.740 0.070 0.000 0.276 48 N C 0.301 175.895 175.510 0.139 0.000 1.533 48 N CA -0.056 53.072 53.050 0.129 0.000 0.878 48 N CB 0.502 39.070 38.487 0.134 0.000 1.566 48 N HN -0.092 nan 8.380 nan 0.000 0.546 49 S N -1.904 113.865 115.700 0.114 0.000 2.555 49 S HA -0.067 4.445 4.470 0.070 0.000 0.230 49 S C 0.900 175.540 174.600 0.067 0.000 0.978 49 S CA 1.013 59.263 58.200 0.083 0.000 0.934 49 S CB -0.363 62.873 63.200 0.060 0.000 0.766 49 S HN 0.654 nan 8.310 nan 0.000 0.533 50 Q N -1.129 118.732 119.800 0.101 0.000 2.140 50 Q HA 0.313 4.695 4.340 0.070 0.000 0.227 50 Q C -1.384 174.522 176.000 -0.157 0.000 0.798 50 Q CA -0.349 55.427 55.803 -0.044 0.000 0.987 50 Q CB 0.759 29.453 28.738 -0.074 0.000 1.161 50 Q HN 0.636 nan 8.270 nan 0.000 0.480 51 W N -0.167 121.141 121.300 0.013 0.000 2.915 51 W HA 0.586 5.288 4.660 0.070 0.000 0.337 51 W C -0.934 175.600 176.519 0.025 0.000 1.102 51 W CA -0.650 56.702 57.345 0.011 0.000 1.224 51 W CB 1.589 31.047 29.460 -0.004 0.000 1.416 51 W HN -0.330 nan 8.180 nan 0.000 0.503 52 V N 3.428 123.510 119.914 0.280 0.000 2.680 52 V HA 0.598 4.760 4.120 0.070 0.000 0.309 52 V C -0.892 175.318 176.094 0.194 0.000 1.052 52 V CA -1.173 61.238 62.300 0.185 0.000 0.908 52 V CB 1.900 33.788 31.823 0.109 0.000 1.001 52 V HN 0.321 nan 8.190 nan 0.000 0.431 53 V N 3.636 123.639 119.914 0.149 0.000 2.513 53 V HA 0.901 5.064 4.120 0.070 0.000 0.299 53 V C -0.137 176.012 176.094 0.092 0.000 1.035 53 V CA 0.471 62.849 62.300 0.131 0.000 0.889 53 V CB 1.959 33.854 31.823 0.120 0.000 0.988 53 V HN 1.060 nan 8.190 nan 0.000 0.440 54 S N 4.343 120.081 115.700 0.063 0.000 2.880 54 S HA 0.883 5.395 4.470 0.070 0.000 0.308 54 S C -0.527 174.047 174.600 -0.043 0.000 1.195 54 S CA -0.011 58.194 58.200 0.009 0.000 0.866 54 S CB 1.504 64.697 63.200 -0.012 0.000 1.254 54 S HN 1.619 nan 8.310 nan 0.000 0.571 55 A N 0.550 123.291 122.820 -0.133 0.000 2.304 55 A HA 0.764 5.127 4.320 0.070 0.000 0.301 55 A C 1.181 178.605 177.584 -0.266 0.000 1.132 55 A CA 0.140 52.035 52.037 -0.237 0.000 0.819 55 A CB 0.451 19.177 19.000 -0.457 0.000 1.094 55 A HN 1.402 nan 8.150 nan 0.000 0.492 56 A N 0.893 123.503 122.820 -0.350 0.000 1.972 56 A HA -0.159 4.203 4.320 0.070 0.000 0.219 56 A C 1.711 179.060 177.584 -0.392 0.000 1.169 56 A CA 1.776 53.508 52.037 -0.507 0.000 0.635 56 A CB -1.033 17.254 19.000 -1.189 0.000 0.810 56 A HN 1.068 nan 8.150 nan 0.000 0.446 57 H N -2.413 116.503 119.070 -0.256 0.000 2.559 57 H HA -0.007 4.590 4.556 0.069 0.000 0.273 57 H C 1.342 176.717 175.328 0.078 0.000 1.000 57 H CA 1.132 57.184 56.048 0.006 0.000 1.195 57 H CB -0.557 29.267 29.762 0.103 0.000 1.368 57 H HN 0.414 nan 8.280 nan 0.000 0.592 58 c N 0.942 119.499 118.600 -0.071 0.000 2.626 58 c HA 0.054 4.666 4.570 0.070 0.000 0.266 58 c C 0.845 175.035 174.090 0.166 0.000 1.317 58 c CA -0.682 55.706 56.329 0.099 0.000 1.716 58 c CB -2.119 40.386 42.510 -0.009 0.000 1.819 58 c HN 0.537 nan 8.230 nan 0.000 0.578 59 Y N 3.086 123.405 120.300 0.032 0.000 2.712 59 Y HA 0.279 4.873 4.550 0.072 0.000 0.333 59 Y C 0.343 176.244 175.900 0.002 0.000 1.225 59 Y CA 0.853 58.970 58.100 0.028 0.000 1.499 59 Y CB 0.064 38.526 38.460 0.005 0.000 1.288 59 Y HN 0.276 nan 8.280 nan 0.000 0.575 60 K N 3.450 123.157 120.400 -1.155 0.000 2.578 60 K HA 0.401 4.763 4.320 0.070 0.000 0.269 60 K C -1.308 174.799 176.600 -0.823 0.000 0.941 60 K CA -0.589 55.188 56.287 -0.852 0.000 0.847 60 K CB 1.249 33.355 32.500 -0.656 0.000 1.397 60 K HN 0.707 nan 8.250 nan 0.000 0.422 61 S N 0.375 115.777 115.700 -0.497 0.000 2.632 61 S HA 0.614 5.126 4.470 0.070 0.000 0.271 61 S C 0.717 175.193 174.600 -0.207 0.000 1.260 61 S CA 0.280 58.324 58.200 -0.261 0.000 1.010 61 S CB 1.258 64.394 63.200 -0.108 0.000 0.965 61 S HN 1.197 nan 8.310 nan 0.000 0.534 62 G N 0.729 109.451 108.800 -0.130 0.000 2.248 62 G HA2 -0.188 3.814 3.960 0.070 0.000 0.252 62 G HA3 -0.188 3.814 3.960 0.070 0.000 0.252 62 G C -0.252 174.585 174.900 -0.105 0.000 1.085 62 G CA -0.158 44.877 45.100 -0.109 0.000 0.845 62 G HN 0.785 nan 8.290 nan 0.000 0.494 63 I N 0.350 120.875 120.570 -0.074 0.000 2.342 63 I HA 0.323 4.535 4.170 0.070 0.000 0.291 63 I C 0.620 176.710 176.117 -0.045 0.000 1.010 63 I CA -0.296 60.995 61.300 -0.014 0.000 1.308 63 I CB 1.587 39.607 38.000 0.034 0.000 1.400 63 I HN 0.297 nan 8.210 nan 0.000 0.488 64 Q N 5.984 125.741 119.800 -0.072 0.000 2.322 64 Q HA 0.458 4.840 4.340 0.070 0.000 0.265 64 Q C -1.525 174.389 176.000 -0.143 0.000 0.985 64 Q CA -0.685 55.054 55.803 -0.108 0.000 0.849 64 Q CB 2.056 30.701 28.738 -0.155 0.000 1.274 64 Q HN 0.488 nan 8.270 nan 0.000 0.449 65 V N 5.061 124.916 119.914 -0.099 0.000 2.432 65 V HA 0.414 4.576 4.120 0.070 0.000 0.275 65 V C -0.165 175.888 176.094 -0.069 0.000 1.043 65 V CA -0.372 61.875 62.300 -0.089 0.000 0.925 65 V CB 1.266 33.067 31.823 -0.038 0.000 0.985 65 V HN 0.740 nan 8.190 nan 0.000 0.466 66 R N 5.400 125.838 120.500 -0.103 0.000 2.310 66 R HA 0.593 4.975 4.340 0.070 0.000 0.324 66 R C -1.127 175.214 176.300 0.068 0.000 0.955 66 R CA -0.699 55.388 56.100 -0.021 0.000 0.830 66 R CB 1.326 31.467 30.300 -0.265 0.000 1.154 66 R HN 0.439 nan 8.270 nan 0.000 0.458 70 E N 0.416 120.716 120.200 0.167 0.000 2.343 70 E HA 0.413 4.805 4.350 0.070 0.000 0.269 70 E C 0.063 176.842 176.600 0.298 0.000 1.047 70 E CA -0.165 56.353 56.400 0.196 0.000 0.874 70 E CB 2.560 32.329 29.700 0.115 0.000 1.033 70 E HN 0.214 nan 8.360 nan 0.000 0.409 71 D N 0.569 121.118 120.400 0.249 0.000 3.054 71 D HA -0.067 4.615 4.640 0.070 0.000 0.209 71 D C -0.103 176.390 176.300 0.322 0.000 1.527 71 D CA -0.185 53.983 54.000 0.281 0.000 1.427 71 D CB 0.126 41.006 40.800 0.133 0.000 1.059 71 D HN 0.246 nan 8.370 nan 0.000 0.243 72 N N 1.310 120.112 118.700 0.171 0.000 2.416 72 N HA 0.034 4.816 4.740 0.070 0.000 0.265 72 N C 1.237 176.769 175.510 0.037 0.000 1.195 72 N CA 0.026 53.150 53.050 0.124 0.000 0.943 72 N CB 0.335 38.869 38.487 0.079 0.000 1.115 72 N HN 0.460 nan 8.380 nan 0.000 0.481 73 I N 0.414 120.932 120.570 -0.087 0.000 3.176 73 I HA 0.005 4.217 4.170 0.070 0.000 0.275 73 I C 0.655 176.696 176.117 -0.127 0.000 1.298 73 I CA 0.617 61.760 61.300 -0.261 0.000 1.445 73 I CB -0.091 37.522 38.000 -0.647 0.000 1.075 73 I HN 0.229 nan 8.210 nan 0.000 0.482 74 N N 0.831 119.504 118.700 -0.046 0.000 2.254 74 N HA 0.220 5.002 4.740 0.070 0.000 0.190 74 N C -0.047 175.472 175.510 0.015 0.000 1.107 74 N CA 0.320 53.362 53.050 -0.013 0.000 0.869 74 N CB 1.564 40.053 38.487 0.003 0.000 0.983 74 N HN 0.193 nan 8.380 nan 0.000 0.487 75 V N 1.495 121.425 119.914 0.026 0.000 2.604 75 V HA 0.314 4.476 4.120 0.070 0.000 0.305 75 V C 0.141 176.262 176.094 0.046 0.000 1.043 75 V CA -0.865 61.456 62.300 0.035 0.000 0.888 75 V CB 2.691 34.533 31.823 0.032 0.000 0.995 75 V HN -0.258 nan 8.190 nan 0.000 0.429 76 V N 4.521 124.460 119.914 0.042 0.000 2.508 76 V HA 0.208 4.370 4.120 0.070 0.000 0.281 76 V C 0.877 176.975 176.094 0.007 0.000 1.041 76 V CA 0.330 62.644 62.300 0.022 0.000 1.016 76 V CB 0.822 32.640 31.823 -0.008 0.000 0.984 76 V HN 1.046 nan 8.190 nan 0.000 0.478 77 E N 3.076 123.279 120.200 0.005 0.000 2.508 77 E HA 0.422 4.814 4.350 0.070 0.000 0.217 77 E C 0.777 177.373 176.600 -0.007 0.000 0.896 77 E CA 0.473 56.877 56.400 0.007 0.000 1.118 77 E CB 1.298 31.012 29.700 0.024 0.000 1.133 77 E HN 0.956 nan 8.360 nan 0.000 0.526 78 G N 1.448 110.233 108.800 -0.025 0.000 2.576 78 G HA2 -0.130 3.873 3.960 0.070 0.000 0.686 78 G HA3 -0.130 3.873 3.960 0.070 0.000 0.686 78 G C -0.123 174.760 174.900 -0.028 0.000 1.242 78 G CA -0.392 44.687 45.100 -0.035 0.000 0.819 78 G HN 0.038 nan 8.290 nan 0.000 0.655 79 N N -1.600 117.078 118.700 -0.038 0.000 2.980 79 N HA -0.144 4.638 4.740 0.070 0.000 0.219 79 N C 0.443 175.938 175.510 -0.024 0.000 0.883 79 N CA 2.054 55.091 53.050 -0.021 0.000 1.018 79 N CB -0.848 37.641 38.487 0.004 0.000 1.041 79 N HN 0.902 nan 8.380 nan 0.000 0.592 80 E N 1.333 121.496 120.200 -0.061 0.000 2.383 80 E HA 0.346 4.738 4.350 0.070 0.000 0.264 80 E C 0.165 176.684 176.600 -0.136 0.000 1.050 80 E CA 0.443 56.803 56.400 -0.067 0.000 0.896 80 E CB 0.618 30.210 29.700 -0.180 0.000 0.982 80 E HN 0.142 nan 8.360 nan 0.000 0.424 81 Q N 1.452 121.244 119.800 -0.013 0.000 2.285 81 Q HA 0.411 4.793 4.340 0.070 0.000 0.269 81 Q C -1.322 174.810 176.000 0.221 0.000 1.030 81 Q CA -0.675 55.121 55.803 -0.011 0.000 0.788 81 Q CB 1.427 30.180 28.738 0.025 0.000 1.266 81 Q HN 0.352 nan 8.270 nan 0.000 0.438 82 F N 3.057 122.991 119.950 -0.027 0.000 2.426 82 F HA 0.588 5.149 4.527 0.056 0.000 0.348 82 F C -0.077 175.702 175.800 -0.035 0.000 1.124 82 F CA -1.228 56.750 58.000 -0.036 0.000 1.008 82 F CB 0.875 39.851 39.000 -0.039 0.000 1.139 82 F HN 0.342 nan 8.300 nan 0.000 0.452 83 I N 1.977 122.626 120.570 0.131 0.000 2.569 83 I HA 0.253 4.465 4.170 0.070 0.000 0.290 83 I C -0.181 175.940 176.117 0.007 0.000 1.088 83 I CA -0.555 60.775 61.300 0.051 0.000 1.047 83 I CB 2.282 40.296 38.000 0.024 0.000 1.237 83 I HN 0.349 nan 8.210 nan 0.000 0.421 84 S N 3.493 119.188 115.700 -0.008 0.000 2.585 84 S HA 0.461 4.973 4.470 0.070 0.000 0.273 84 S C 0.308 174.879 174.600 -0.049 0.000 1.339 84 S CA -0.653 57.529 58.200 -0.031 0.000 1.028 84 S CB 1.226 64.409 63.200 -0.028 0.000 0.906 84 S HN 0.683 nan 8.310 nan 0.000 0.528 85 A N 1.690 124.478 122.820 -0.052 0.000 2.409 85 A HA 0.412 4.774 4.320 0.070 0.000 0.262 85 A C 1.226 178.768 177.584 -0.068 0.000 1.113 85 A CA -0.330 51.668 52.037 -0.065 0.000 0.790 85 A CB 0.099 19.075 19.000 -0.040 0.000 1.046 85 A HN 0.886 nan 8.150 nan 0.000 0.496 86 S N 1.534 117.172 115.700 -0.103 0.000 2.470 86 S HA 0.139 4.651 4.470 0.070 0.000 0.222 86 S C 0.525 175.085 174.600 -0.068 0.000 1.024 86 S CA 0.665 58.813 58.200 -0.088 0.000 0.931 86 S CB -0.270 62.862 63.200 -0.113 0.000 0.791 86 S HN 0.894 nan 8.310 nan 0.000 0.513 87 K N -0.081 120.271 120.400 -0.080 0.000 2.562 87 K HA 0.612 4.974 4.320 0.070 0.000 0.267 87 K C -1.790 174.828 176.600 0.030 0.000 0.938 87 K CA -0.663 55.618 56.287 -0.011 0.000 0.840 87 K CB 1.582 34.075 32.500 -0.012 0.000 1.390 87 K HN -0.062 nan 8.250 nan 0.000 0.428 88 S N 2.012 117.787 115.700 0.125 0.000 2.502 88 S HA 0.540 5.052 4.470 0.070 0.000 0.304 88 S C -0.553 174.149 174.600 0.170 0.000 1.097 88 S CA -0.804 57.510 58.200 0.191 0.000 1.045 88 S CB 0.630 64.027 63.200 0.328 0.000 1.019 88 S HN 0.501 nan 8.310 nan 0.000 0.481 89 I N 3.095 123.775 120.570 0.185 0.000 2.464 89 I HA 0.281 4.493 4.170 0.070 0.000 0.277 89 I C -0.508 175.731 176.117 0.203 0.000 1.040 89 I CA -0.679 60.723 61.300 0.171 0.000 1.153 89 I CB 1.303 39.427 38.000 0.206 0.000 1.274 89 I HN 0.262 nan 8.210 nan 0.000 0.469 90 V N 5.196 125.156 119.914 0.076 0.000 2.715 90 V HA 0.019 4.181 4.120 0.070 0.000 0.299 90 V C 0.813 176.975 176.094 0.113 0.000 1.054 90 V CA -0.265 62.056 62.300 0.035 0.000 1.077 90 V CB 0.798 32.554 31.823 -0.112 0.000 0.972 90 V HN 0.585 nan 8.190 nan 0.000 0.484 91 H N 6.867 125.906 119.070 -0.051 0.000 3.034 91 H HA 0.009 4.607 4.556 0.070 0.000 0.324 91 H C -1.665 173.628 175.328 -0.058 0.000 1.015 91 H CA -0.931 54.965 56.048 -0.253 0.000 1.429 91 H CB 1.430 30.859 29.762 -0.554 0.000 1.429 91 H HN 0.417 nan 8.280 nan 0.000 0.585 92 P HA -0.105 nan 4.420 nan 0.000 0.218 92 P C 0.614 177.956 177.300 0.070 0.000 1.146 92 P CA 1.349 64.424 63.100 -0.042 0.000 0.813 92 P CB 0.376 32.030 31.700 -0.075 0.000 0.778 93 S N -2.698 113.139 115.700 0.228 0.000 2.582 93 S HA 0.099 4.611 4.470 0.070 0.000 0.234 93 S C 0.124 174.828 174.600 0.174 0.000 0.961 93 S CA -0.554 57.761 58.200 0.191 0.000 0.953 93 S CB -0.808 62.500 63.200 0.180 0.000 0.800 93 S HN 0.124 nan 8.310 nan 0.000 0.471 94 Y N 3.877 124.220 120.300 0.071 0.000 2.620 94 Y HA 0.222 4.815 4.550 0.071 0.000 0.330 94 Y C 0.104 176.000 175.900 -0.007 0.000 1.186 94 Y CA -0.466 57.635 58.100 0.001 0.000 1.467 94 Y CB 0.206 38.669 38.460 0.004 0.000 1.262 94 Y HN 0.093 nan 8.280 nan 0.000 0.550 95 N N 3.565 121.945 118.700 -0.534 0.000 2.443 95 N HA 0.094 4.876 4.740 0.070 0.000 0.269 95 N C 0.035 175.037 175.510 -0.846 0.000 0.985 95 N CA 0.165 52.885 53.050 -0.549 0.000 0.921 95 N CB 1.510 39.842 38.487 -0.258 0.000 1.195 95 N HN 0.763 nan 8.380 nan 0.000 0.492 96 S N 2.713 117.914 115.700 -0.832 0.000 2.515 96 S HA -0.037 4.475 4.470 0.070 0.000 0.231 96 S C 1.088 175.507 174.600 -0.301 0.000 0.987 96 S CA 0.607 58.462 58.200 -0.575 0.000 0.936 96 S CB -0.183 62.846 63.200 -0.286 0.000 0.766 96 S HN 0.665 nan 8.310 nan 0.000 0.528 97 N N 1.225 119.761 118.700 -0.273 0.000 2.368 97 N HA -0.012 4.771 4.740 0.070 0.000 0.176 97 N C 1.733 177.097 175.510 -0.243 0.000 1.021 97 N CA 1.368 54.290 53.050 -0.214 0.000 0.888 97 N CB -0.012 38.376 38.487 -0.164 0.000 0.995 97 N HN 0.680 nan 8.380 nan 0.000 0.437 98 T N -1.781 112.628 114.554 -0.242 0.000 3.015 98 T HA 0.247 4.640 4.350 0.070 0.000 0.250 98 T C 0.929 175.474 174.700 -0.257 0.000 1.057 98 T CA -0.108 61.851 62.100 -0.236 0.000 1.066 98 T CB 0.106 68.888 68.868 -0.144 0.000 0.959 98 T HN 0.125 nan 8.240 nan 0.000 0.488 99 L N 0.023 121.126 121.223 -0.200 0.000 4.496 99 L HA -0.170 4.212 4.340 0.070 0.000 0.419 99 L C 0.153 177.081 176.870 0.096 0.000 1.139 99 L CA 0.175 55.006 54.840 -0.015 0.000 0.975 99 L CB -2.443 39.562 42.059 -0.089 0.000 2.099 99 L HN 0.390 nan 8.230 nan 0.000 0.818 100 N N 1.707 120.417 118.700 0.018 0.000 2.492 100 N HA 0.137 4.919 4.740 0.070 0.000 0.260 100 N C 0.662 176.228 175.510 0.093 0.000 1.215 100 N CA 1.161 54.246 53.050 0.059 0.000 0.923 100 N CB 0.194 38.687 38.487 0.010 0.000 1.092 100 N HN 0.291 nan 8.380 nan 0.000 0.448 101 N N 0.087 118.828 118.700 0.068 0.000 2.754 101 N HA -0.222 4.560 4.740 0.070 0.000 0.248 101 N C -1.550 173.918 175.510 -0.071 0.000 1.093 101 N CA 0.484 53.475 53.050 -0.098 0.000 0.699 101 N CB -0.999 37.317 38.487 -0.285 0.000 1.016 101 N HN 0.596 nan 8.380 nan 0.000 0.552 102 D N 1.335 121.748 120.400 0.022 0.000 2.498 102 D HA 0.384 5.066 4.640 0.070 0.000 0.229 102 D C -0.378 175.802 176.300 -0.200 0.000 1.188 102 D CA 0.235 54.217 54.000 -0.030 0.000 1.028 102 D CB 0.044 40.940 40.800 0.161 0.000 1.087 102 D HN 0.455 nan 8.370 nan 0.000 0.510 103 I N 2.238 122.626 120.570 -0.303 0.000 2.841 103 I HA 0.437 4.649 4.170 0.070 0.000 0.298 103 I C -1.874 174.179 176.117 -0.106 0.000 1.304 103 I CA -0.932 60.223 61.300 -0.241 0.000 1.019 103 I CB 1.829 39.566 38.000 -0.438 0.000 1.282 103 I HN 0.200 nan 8.210 nan 0.000 0.432 104 M N 6.804 126.417 119.600 0.022 0.000 2.433 104 M HA 0.509 5.031 4.480 0.070 0.000 0.290 104 M C -2.314 174.108 176.300 0.205 0.000 1.173 104 M CA -0.695 54.684 55.300 0.132 0.000 0.905 104 M CB 1.968 34.606 32.600 0.062 0.000 1.692 104 M HN 0.462 nan 8.290 nan 0.000 0.462 105 L N 4.650 126.037 121.223 0.274 0.000 2.317 105 L HA 0.644 5.027 4.340 0.070 0.000 0.281 105 L C -0.869 176.189 176.870 0.312 0.000 1.024 105 L CA -0.350 54.668 54.840 0.297 0.000 0.810 105 L CB 1.678 43.896 42.059 0.265 0.000 1.240 105 L HN 0.674 nan 8.230 nan 0.000 0.427 106 I N 3.097 123.838 120.570 0.284 0.000 2.436 106 I HA 0.344 4.556 4.170 0.070 0.000 0.289 106 I C -0.063 176.015 176.117 -0.066 0.000 1.010 106 I CA -0.758 60.611 61.300 0.115 0.000 1.098 106 I CB 1.818 39.857 38.000 0.065 0.000 1.266 106 I HN 0.469 nan 8.210 nan 0.000 0.434 107 K N 6.941 127.091 120.400 -0.417 0.000 2.201 107 K HA 0.542 4.904 4.320 0.070 0.000 0.278 107 K C -0.858 175.466 176.600 -0.460 0.000 1.027 107 K CA -0.560 55.169 56.287 -0.930 0.000 0.909 107 K CB 0.977 32.748 32.500 -1.214 0.000 1.062 107 K HN 0.544 nan 8.250 nan 0.000 0.465 108 L N 4.420 125.404 121.223 -0.399 0.000 2.395 108 L HA 0.164 4.546 4.340 0.070 0.000 0.269 108 L C 1.587 178.340 176.870 -0.195 0.000 1.133 108 L CA -0.205 54.507 54.840 -0.213 0.000 0.812 108 L CB 0.929 42.906 42.059 -0.136 0.000 1.125 108 L HN 0.778 nan 8.230 nan 0.000 0.452 109 K N 0.889 121.215 120.400 -0.123 0.000 2.103 109 K HA -0.069 4.293 4.320 0.070 0.000 0.207 109 K C 0.182 176.736 176.600 -0.077 0.000 1.048 109 K CA 0.975 57.207 56.287 -0.093 0.000 0.930 109 K CB 0.277 32.742 32.500 -0.059 0.000 0.716 109 K HN 0.708 nan 8.250 nan 0.000 0.444 110 S N -0.938 114.724 115.700 -0.064 0.000 2.632 110 S HA 0.591 5.103 4.470 0.070 0.000 0.289 110 S C -1.194 173.381 174.600 -0.043 0.000 1.115 110 S CA -0.955 57.218 58.200 -0.045 0.000 0.889 110 S CB 1.912 65.097 63.200 -0.025 0.000 1.116 110 S HN 0.288 nan 8.310 nan 0.000 0.486 111 A N 1.030 123.835 122.820 -0.026 0.000 2.440 111 A HA 0.671 5.033 4.320 0.070 0.000 0.251 111 A C 0.558 178.144 177.584 0.002 0.000 1.089 111 A CA -0.228 51.803 52.037 -0.010 0.000 0.779 111 A CB -0.350 18.654 19.000 0.006 0.000 1.022 111 A HN 1.133 nan 8.150 nan 0.000 0.492 112 A N 1.932 124.760 122.820 0.013 0.000 2.366 112 A HA 0.500 4.862 4.320 0.070 0.000 0.249 112 A C 0.823 178.421 177.584 0.024 0.000 1.084 112 A CA 0.428 52.478 52.037 0.023 0.000 0.794 112 A CB 0.076 19.099 19.000 0.038 0.000 1.034 112 A HN 1.549 nan 8.150 nan 0.000 0.491 113 S N 1.544 117.256 115.700 0.020 0.000 2.411 113 S HA 0.494 5.006 4.470 0.070 0.000 0.294 113 S C -0.323 174.293 174.600 0.026 0.000 1.115 113 S CA -0.580 57.631 58.200 0.018 0.000 1.071 113 S CB -0.737 62.468 63.200 0.008 0.000 0.967 113 S HN 0.479 nan 8.310 nan 0.000 0.488 114 L N 6.128 127.369 121.223 0.031 0.000 2.343 114 L HA 0.632 5.014 4.340 0.070 0.000 0.275 114 L C 0.627 177.516 176.870 0.031 0.000 1.056 114 L CA -0.708 54.155 54.840 0.038 0.000 0.804 114 L CB 0.911 42.998 42.059 0.046 0.000 1.203 114 L HN 0.844 nan 8.230 nan 0.000 0.440 115 N N -0.271 118.449 118.700 0.033 0.000 3.547 115 N HA -0.010 4.773 4.740 0.070 0.000 0.347 115 N C 0.180 175.709 175.510 0.032 0.000 1.533 115 N CA -0.397 52.670 53.050 0.027 0.000 0.848 115 N CB 1.023 39.522 38.487 0.020 0.000 2.112 115 N HN 0.284 nan 8.380 nan 0.000 0.527 116 S N -0.453 115.263 115.700 0.027 0.000 2.368 116 S HA 0.051 4.563 4.470 0.070 0.000 0.224 116 S C 1.463 176.081 174.600 0.030 0.000 1.029 116 S CA 1.053 59.270 58.200 0.028 0.000 0.988 116 S CB -0.274 62.939 63.200 0.022 0.000 0.838 116 S HN 0.469 nan 8.310 nan 0.000 0.462 117 R N -0.255 120.260 120.500 0.025 0.000 2.276 117 R HA 0.227 4.609 4.340 0.070 0.000 0.196 117 R C -0.512 175.806 176.300 0.029 0.000 0.961 117 R CA 0.214 56.328 56.100 0.022 0.000 1.024 117 R CB 0.505 30.816 30.300 0.019 0.000 0.940 117 R HN 0.206 nan 8.270 nan 0.000 0.480 118 V N 0.751 120.688 119.914 0.039 0.000 2.525 118 V HA 0.683 4.845 4.120 0.070 0.000 0.299 118 V C -0.704 175.430 176.094 0.067 0.000 1.034 118 V CA -0.761 61.571 62.300 0.052 0.000 0.863 118 V CB 1.604 33.457 31.823 0.050 0.000 0.999 118 V HN 0.193 nan 8.190 nan 0.000 0.423 119 A N 3.388 126.265 122.820 0.095 0.000 2.612 119 A HA 0.895 5.257 4.320 0.070 0.000 0.293 119 A C -0.301 177.375 177.584 0.154 0.000 1.075 119 A CA -0.281 51.822 52.037 0.110 0.000 0.680 119 A CB 1.931 20.998 19.000 0.112 0.000 1.279 119 A HN 1.044 nan 8.150 nan 0.000 0.411 120 S N 0.118 115.892 115.700 0.123 0.000 2.632 120 S HA 0.710 5.222 4.470 0.070 0.000 0.271 120 S C -0.190 174.458 174.600 0.080 0.000 1.260 120 S CA -0.332 57.938 58.200 0.117 0.000 1.010 120 S CB 1.058 64.308 63.200 0.083 0.000 0.965 120 S HN 1.391 nan 8.310 nan 0.000 0.534 121 I N 1.165 121.735 120.570 -0.001 0.000 2.493 121 I HA 0.470 4.682 4.170 0.070 0.000 0.298 121 I C -0.194 175.864 176.117 -0.098 0.000 0.998 121 I CA -0.244 60.954 61.300 -0.171 0.000 1.137 121 I CB 1.891 39.550 38.000 -0.569 0.000 1.310 121 I HN 0.798 nan 8.210 nan 0.000 0.445 122 S N 6.625 122.270 115.700 -0.092 0.000 2.580 122 S HA 0.489 5.001 4.470 0.070 0.000 0.274 122 S C -0.113 174.457 174.600 -0.050 0.000 1.329 122 S CA -0.618 57.551 58.200 -0.052 0.000 1.036 122 S CB 0.483 63.658 63.200 -0.041 0.000 0.919 122 S HN 0.482 nan 8.310 nan 0.000 0.515 123 L N 4.208 125.417 121.223 -0.024 0.000 2.439 123 L HA 0.303 4.685 4.340 0.070 0.000 0.269 123 L C -1.732 175.133 176.870 -0.008 0.000 1.179 123 L CA -1.743 53.093 54.840 -0.006 0.000 0.828 123 L CB 0.086 42.149 42.059 0.007 0.000 1.106 123 L HN 0.393 nan 8.230 nan 0.000 0.467 124 P HA 0.140 nan 4.420 nan 0.000 0.274 124 P C -0.646 176.651 177.300 -0.005 0.000 1.231 124 P CA -0.358 62.737 63.100 -0.009 0.000 0.790 124 P CB 0.947 32.643 31.700 -0.007 0.000 0.951 128 c N 2.072 120.644 118.600 -0.047 0.000 2.689 128 c HA 0.742 5.355 4.570 0.070 0.000 0.409 128 c C 1.485 175.513 174.090 -0.104 0.000 1.293 128 c CA 0.265 56.549 56.329 -0.074 0.000 2.136 128 c CB -0.474 41.994 42.510 -0.069 0.000 2.719 128 c HN 1.110 nan 8.230 nan 0.000 0.644 129 A N 2.843 125.564 122.820 -0.165 0.000 2.302 129 A HA 0.625 4.987 4.320 0.070 0.000 0.285 129 A C 0.468 177.943 177.584 -0.182 0.000 1.105 129 A CA -0.226 51.706 52.037 -0.176 0.000 0.816 129 A CB 0.318 19.179 19.000 -0.231 0.000 1.067 129 A HN 1.054 nan 8.150 nan 0.000 0.489 133 G N 0.685 109.441 108.800 -0.073 0.000 2.258 133 G HA2 -0.102 3.901 3.960 0.070 0.000 0.233 133 G HA3 -0.102 3.901 3.960 0.070 0.000 0.233 133 G C 0.570 175.429 174.900 -0.069 0.000 1.006 133 G CA 0.590 45.652 45.100 -0.064 0.000 0.620 133 G HN 1.793 nan 8.290 nan 0.000 0.511 134 T N 1.718 116.221 114.554 -0.085 0.000 2.902 134 T HA 0.416 4.808 4.350 0.070 0.000 0.301 134 T C 0.301 174.954 174.700 -0.079 0.000 1.012 134 T CA 0.686 62.736 62.100 -0.083 0.000 1.151 134 T CB 1.477 70.278 68.868 -0.110 0.000 0.946 134 T HN 0.471 nan 8.240 nan 0.000 0.542 135 Q N 1.484 121.252 119.800 -0.053 0.000 2.243 135 Q HA 0.497 4.879 4.340 0.070 0.000 0.252 135 Q C -0.977 175.006 176.000 -0.028 0.000 0.909 135 Q CA -0.220 55.563 55.803 -0.034 0.000 0.922 135 Q CB 0.612 29.345 28.738 -0.008 0.000 1.215 135 Q HN 0.843 nan 8.270 nan 0.000 0.427 136 c N 2.154 120.742 118.600 -0.019 0.000 3.154 136 c HA 0.694 5.306 4.570 0.070 0.000 0.312 136 c C -1.303 172.800 174.090 0.021 0.000 1.349 136 c CA -0.996 55.325 56.329 -0.013 0.000 1.518 136 c CB 1.357 43.840 42.510 -0.044 0.000 1.934 136 c HN 0.831 nan 8.230 nan 0.000 0.462 137 L N 1.942 123.186 121.223 0.036 0.000 2.333 137 L HA 0.757 5.139 4.340 0.070 0.000 0.280 137 L C -0.937 175.957 176.870 0.040 0.000 1.004 137 L CA -0.059 54.815 54.840 0.057 0.000 0.820 137 L CB 0.605 42.717 42.059 0.088 0.000 1.247 137 L HN 0.586 nan 8.230 nan 0.000 0.416 138 I N 4.072 124.651 120.570 0.016 0.000 2.474 138 I HA 0.674 4.886 4.170 0.070 0.000 0.294 138 I C -0.355 175.739 176.117 -0.038 0.000 1.005 138 I CA -0.327 60.980 61.300 0.011 0.000 1.113 138 I CB 2.036 40.050 38.000 0.024 0.000 1.289 138 I HN 0.738 nan 8.210 nan 0.000 0.436 139 S N 3.122 118.791 115.700 -0.052 0.000 2.556 139 S HA 1.000 5.512 4.470 0.070 0.000 0.271 139 S C -0.568 173.922 174.600 -0.183 0.000 1.135 139 S CA -0.720 57.374 58.200 -0.177 0.000 0.858 139 S CB 2.398 65.450 63.200 -0.247 0.000 1.114 139 S HN 1.135 nan 8.310 nan 0.000 0.468 140 G N -0.136 108.470 108.800 -0.323 0.000 2.322 140 G HA2 0.410 4.412 3.960 0.070 0.000 0.295 140 G HA3 0.410 4.412 3.960 0.070 0.000 0.295 140 G C -1.511 173.187 174.900 -0.337 0.000 1.369 140 G CA -0.791 44.149 45.100 -0.267 0.000 0.821 140 G HN 0.648 nan 8.290 nan 0.000 0.536 141 W N 1.266 122.512 121.300 -0.089 0.000 3.015 141 W HA 0.409 5.077 4.660 0.014 0.000 0.429 141 W C 0.995 177.564 176.519 0.084 0.000 0.976 141 W CA -0.182 57.081 57.345 -0.136 0.000 2.086 141 W CB 0.907 30.070 29.460 -0.495 0.000 1.125 141 W HN 0.799 nan 8.180 nan 0.000 0.721 142 G N 1.163 110.157 108.800 0.324 0.000 2.588 142 G HA2 -0.056 3.946 3.960 0.070 0.000 0.278 142 G HA3 -0.056 3.946 3.960 0.070 0.000 0.278 142 G C 0.008 175.002 174.900 0.156 0.000 1.307 142 G CA -0.421 44.901 45.100 0.371 0.000 1.016 142 G HN -0.038 nan 8.290 nan 0.000 0.503 143 N N -0.748 117.920 118.700 -0.052 0.000 2.412 143 N HA -0.003 4.779 4.740 0.070 0.000 0.254 143 N C 1.505 176.921 175.510 -0.157 0.000 1.232 143 N CA 0.773 53.590 53.050 -0.389 0.000 0.880 143 N CB 0.933 39.200 38.487 -0.367 0.000 1.076 143 N HN 0.466 nan 8.380 nan 0.000 0.458 144 T N -0.490 113.966 114.554 -0.164 0.000 3.069 144 T HA 0.240 4.632 4.350 0.070 0.000 0.252 144 T C 0.272 174.932 174.700 -0.067 0.000 1.053 144 T CA 0.188 62.240 62.100 -0.079 0.000 0.964 144 T CB 0.079 68.916 68.868 -0.052 0.000 1.005 144 T HN 0.343 nan 8.240 nan 0.000 0.532 145 K N 0.632 120.979 120.400 -0.088 0.000 2.270 145 K HA 0.576 4.938 4.320 0.070 0.000 0.255 145 K C 0.435 177.012 176.600 -0.038 0.000 0.936 145 K CA -0.575 55.679 56.287 -0.055 0.000 0.809 145 K CB 2.048 34.514 32.500 -0.057 0.000 1.131 145 K HN -0.142 nan 8.250 nan 0.000 0.427 146 S N 0.485 116.176 115.700 -0.016 0.000 2.368 146 S HA -0.059 4.454 4.470 0.070 0.000 0.224 146 S C 0.371 174.972 174.600 0.001 0.000 1.029 146 S CA 0.853 59.053 58.200 -0.000 0.000 0.988 146 S CB 0.163 63.367 63.200 0.007 0.000 0.838 146 S HN 0.630 nan 8.310 nan 0.000 0.462 147 S N 1.028 116.726 115.700 -0.003 0.000 2.532 147 S HA 0.713 5.225 4.470 0.070 0.000 0.256 147 S C 0.115 174.711 174.600 -0.006 0.000 1.298 147 S CA -0.368 57.832 58.200 0.001 0.000 1.166 147 S CB 1.055 64.257 63.200 0.004 0.000 1.022 147 S HN 0.685 nan 8.310 nan 0.000 0.480 148 G N 1.433 110.228 108.800 -0.008 0.000 2.331 148 G HA2 0.231 4.233 3.960 0.070 0.000 0.402 148 G HA3 0.231 4.233 3.960 0.070 0.000 0.402 148 G C -1.116 173.761 174.900 -0.039 0.000 1.275 148 G CA -0.877 44.216 45.100 -0.012 0.000 1.003 148 G HN 0.577 nan 8.290 nan 0.000 0.500 149 T N 0.149 114.674 114.554 -0.047 0.000 2.881 149 T HA 0.735 5.127 4.350 0.070 0.000 0.290 149 T C -0.717 173.906 174.700 -0.127 0.000 1.000 149 T CA 0.196 62.225 62.100 -0.118 0.000 0.978 149 T CB 1.608 70.474 68.868 -0.004 0.000 0.997 149 T HN 1.383 nan 8.240 nan 0.000 0.443 150 S N 2.543 118.089 115.700 -0.256 0.000 2.653 150 S HA 0.508 5.020 4.470 0.070 0.000 0.268 150 S C -1.774 172.686 174.600 -0.233 0.000 1.153 150 S CA -0.577 57.546 58.200 -0.128 0.000 1.036 150 S CB 0.296 63.459 63.200 -0.063 0.000 1.103 150 S HN 0.544 nan 8.310 nan 0.000 0.466 151 Y N 4.877 125.216 120.300 0.065 0.000 2.320 151 Y HA 0.514 5.096 4.550 0.053 0.000 0.334 151 Y C -1.495 174.454 175.900 0.081 0.000 1.055 151 Y CA -1.454 56.698 58.100 0.086 0.000 1.143 151 Y CB 0.969 39.489 38.460 0.100 0.000 1.193 151 Y HN 0.485 nan 8.280 nan 0.000 0.477 152 P HA 0.193 nan 4.420 nan 0.000 0.281 152 P C -0.482 176.947 177.300 0.215 0.000 1.264 152 P CA -0.332 62.871 63.100 0.172 0.000 0.824 152 P CB 1.866 33.641 31.700 0.124 0.000 1.092 153 D N -0.543 119.956 120.400 0.165 0.000 2.162 153 D HA -0.002 4.680 4.640 0.070 0.000 0.205 153 D C 0.898 177.351 176.300 0.255 0.000 0.964 153 D CA 1.068 55.160 54.000 0.154 0.000 0.847 153 D CB -0.033 40.827 40.800 0.099 0.000 0.988 153 D HN 0.278 nan 8.370 nan 0.000 0.480 154 V N -0.298 119.746 119.914 0.217 0.000 2.973 154 V HA 0.405 4.567 4.120 0.070 0.000 0.314 154 V C 0.114 176.244 176.094 0.060 0.000 1.066 154 V CA -1.226 61.200 62.300 0.210 0.000 1.021 154 V CB 1.524 33.400 31.823 0.089 0.000 1.076 154 V HN -0.088 nan 8.190 nan 0.000 0.462 155 L N 2.875 124.002 121.223 -0.161 0.000 2.416 155 L HA 0.436 4.818 4.340 0.070 0.000 0.272 155 L C 0.155 176.759 176.870 -0.444 0.000 1.161 155 L CA 0.514 54.913 54.840 -0.735 0.000 0.845 155 L CB 0.058 41.641 42.059 -0.793 0.000 1.119 155 L HN 0.739 nan 8.230 nan 0.000 0.464 156 K N 4.097 124.217 120.400 -0.467 0.000 2.156 156 K HA 0.514 4.876 4.320 0.070 0.000 0.254 156 K C -1.136 175.209 176.600 -0.425 0.000 0.950 156 K CA -0.431 55.642 56.287 -0.358 0.000 0.849 156 K CB 1.707 34.069 32.500 -0.231 0.000 1.100 156 K HN 0.612 nan 8.250 nan 0.000 0.434 157 c N 1.961 120.213 118.600 -0.580 0.000 2.634 157 c HA 0.683 5.296 4.570 0.070 0.000 0.313 157 c C -0.962 172.791 174.090 -0.563 0.000 1.198 157 c CA -0.811 55.128 56.329 -0.651 0.000 1.605 157 c CB 1.238 43.171 42.510 -0.962 0.000 2.196 157 c HN 0.760 nan 8.230 nan 0.000 0.486 158 L N 2.706 123.809 121.223 -0.200 0.000 2.493 158 L HA 0.565 4.947 4.340 0.070 0.000 0.265 158 L C -0.964 175.988 176.870 0.137 0.000 0.954 158 L CA -0.199 54.662 54.840 0.036 0.000 0.844 158 L CB 1.204 43.297 42.059 0.057 0.000 1.302 158 L HN 0.620 nan 8.230 nan 0.000 0.405 159 K N 3.664 124.210 120.400 0.244 0.000 2.201 159 K HA 0.891 5.253 4.320 0.070 0.000 0.278 159 K C -0.903 175.839 176.600 0.236 0.000 1.027 159 K CA -0.041 56.366 56.287 0.200 0.000 0.909 159 K CB 1.618 34.233 32.500 0.192 0.000 1.062 159 K HN 0.756 nan 8.250 nan 0.000 0.465 160 A N 4.058 126.954 122.820 0.126 0.000 2.547 160 A HA 0.580 4.942 4.320 0.070 0.000 0.297 160 A C -2.850 174.677 177.584 -0.095 0.000 1.056 160 A CA -1.492 50.562 52.037 0.028 0.000 0.688 160 A CB 1.405 20.432 19.000 0.046 0.000 1.282 160 A HN 0.476 nan 8.150 nan 0.000 0.400 161 P HA 0.505 nan 4.420 nan 0.000 0.284 161 P C -0.584 176.642 177.300 -0.123 0.000 1.258 161 P CA -0.342 62.667 63.100 -0.151 0.000 0.824 161 P CB 0.955 32.553 31.700 -0.169 0.000 1.038 162 I N 2.395 122.908 120.570 -0.095 0.000 2.556 162 I HA 0.085 4.297 4.170 0.070 0.000 0.284 162 I C 0.966 177.059 176.117 -0.040 0.000 1.114 162 I CA -0.209 61.056 61.300 -0.060 0.000 1.418 162 I CB 0.074 37.958 38.000 -0.194 0.000 1.394 162 I HN 0.115 nan 8.210 nan 0.000 0.552 163 L N 5.236 126.472 121.223 0.022 0.000 2.439 163 L HA 0.320 4.702 4.340 0.070 0.000 0.259 163 L C 0.764 177.644 176.870 0.017 0.000 1.129 163 L CA -0.621 54.223 54.840 0.008 0.000 0.803 163 L CB 1.091 43.164 42.059 0.024 0.000 1.161 163 L HN 0.662 nan 8.230 nan 0.000 0.462 164 S N -1.162 114.541 115.700 0.006 0.000 2.585 164 S HA 0.046 4.559 4.470 0.070 0.000 0.273 164 S C 0.366 174.986 174.600 0.033 0.000 1.339 164 S CA -0.633 57.572 58.200 0.009 0.000 1.028 164 S CB 1.109 64.309 63.200 0.001 0.000 0.906 164 S HN 0.593 nan 8.310 nan 0.000 0.528 165 D N 1.601 122.022 120.400 0.035 0.000 2.149 165 D HA -0.119 4.563 4.640 0.070 0.000 0.198 165 D C 2.228 178.555 176.300 0.046 0.000 0.990 165 D CA 2.012 56.043 54.000 0.051 0.000 0.839 165 D CB -0.356 40.470 40.800 0.043 0.000 0.948 165 D HN 0.717 nan 8.370 nan 0.000 0.460 166 S N -0.670 115.048 115.700 0.029 0.000 2.368 166 S HA -0.095 4.417 4.470 0.070 0.000 0.224 166 S C 2.097 176.711 174.600 0.023 0.000 1.029 166 S CA 0.926 59.141 58.200 0.025 0.000 0.988 166 S CB -0.370 62.839 63.200 0.015 0.000 0.838 166 S HN 0.038 nan 8.310 nan 0.000 0.462 167 S N 0.695 116.406 115.700 0.018 0.000 2.383 167 S HA -0.092 4.420 4.470 0.070 0.000 0.227 167 S C 2.132 176.742 174.600 0.017 0.000 1.026 167 S CA 0.959 59.164 58.200 0.009 0.000 0.981 167 S CB -0.800 62.402 63.200 0.003 0.000 0.818 167 S HN 0.747 nan 8.310 nan 0.000 0.472 168 c N 2.120 120.750 118.600 0.050 0.000 2.453 168 c HA 0.012 4.624 4.570 0.070 0.000 0.277 168 c C 2.436 176.595 174.090 0.114 0.000 1.262 168 c CA 0.866 57.251 56.329 0.093 0.000 1.718 168 c CB -1.030 41.550 42.510 0.117 0.000 2.031 168 c HN 0.523 nan 8.230 nan 0.000 0.480 169 K N 0.602 121.059 120.400 0.094 0.000 2.211 169 K HA -0.057 4.305 4.320 0.070 0.000 0.203 169 K C 2.150 178.789 176.600 0.066 0.000 1.050 169 K CA 1.564 57.911 56.287 0.100 0.000 0.945 169 K CB -0.139 32.408 32.500 0.079 0.000 0.732 169 K HN 0.469 nan 8.250 nan 0.000 0.451 170 S N 1.098 116.814 115.700 0.027 0.000 2.383 170 S HA -0.109 4.403 4.470 0.070 0.000 0.227 170 S C 2.124 176.695 174.600 -0.048 0.000 1.026 170 S CA 1.126 59.325 58.200 -0.002 0.000 0.981 170 S CB -0.099 63.094 63.200 -0.012 0.000 0.818 170 S HN 0.413 nan 8.310 nan 0.000 0.472 171 A N 0.157 122.912 122.820 -0.109 0.000 1.929 171 A HA 0.061 4.423 4.320 0.070 0.000 0.216 171 A C 0.429 177.739 177.584 -0.457 0.000 1.176 171 A CA 0.933 52.769 52.037 -0.335 0.000 0.628 171 A CB -0.282 18.421 19.000 -0.496 0.000 0.816 171 A HN 0.522 nan 8.150 nan 0.000 0.444 172 Y N -0.705 119.628 120.300 0.056 0.000 2.511 172 Y HA 0.340 4.931 4.550 0.070 0.000 0.356 172 Y C -2.749 173.214 175.900 0.105 0.000 1.002 172 Y CA -3.424 54.742 58.100 0.110 0.000 1.127 172 Y CB 0.154 38.710 38.460 0.160 0.000 1.137 172 Y HN 0.092 nan 8.280 nan 0.000 0.652 173 P HA 0.055 nan 4.420 nan 0.000 0.260 173 P C 1.060 178.436 177.300 0.127 0.000 1.172 173 P CA 1.751 64.923 63.100 0.120 0.000 0.760 173 P CB 0.613 32.358 31.700 0.076 0.000 0.773 174 G N 3.209 112.073 108.800 0.107 0.000 2.184 174 G HA2 -0.332 3.671 3.960 0.070 0.000 0.264 174 G HA3 -0.332 3.671 3.960 0.070 0.000 0.264 174 G C 0.734 175.692 174.900 0.096 0.000 0.975 174 G CA 0.237 45.387 45.100 0.083 0.000 0.642 174 G HN 0.586 nan 8.290 nan 0.000 0.536 175 Q N -0.722 119.174 119.800 0.160 0.000 2.217 175 Q HA 0.360 4.742 4.340 0.070 0.000 0.217 175 Q C 0.505 176.647 176.000 0.236 0.000 0.844 175 Q CA -0.136 55.771 55.803 0.173 0.000 0.957 175 Q CB 1.004 29.894 28.738 0.253 0.000 1.127 175 Q HN 0.500 nan 8.270 nan 0.000 0.503 176 I N 2.474 123.167 120.570 0.205 0.000 2.315 176 I HA 0.164 4.376 4.170 0.070 0.000 0.291 176 I C 0.834 177.029 176.117 0.130 0.000 1.006 176 I CA -0.020 61.391 61.300 0.184 0.000 1.265 176 I CB 0.813 38.910 38.000 0.162 0.000 1.387 176 I HN 0.040 nan 8.210 nan 0.000 0.475 177 T N 1.479 116.107 114.554 0.123 0.000 2.884 177 T HA 0.252 4.644 4.350 0.070 0.000 0.277 177 T C 1.180 175.930 174.700 0.084 0.000 0.976 177 T CA -0.372 61.779 62.100 0.086 0.000 0.956 177 T CB 1.174 70.086 68.868 0.073 0.000 1.113 177 T HN 0.563 nan 8.240 nan 0.000 0.554 178 S N 0.065 115.800 115.700 0.059 0.000 2.595 178 S HA -0.026 4.486 4.470 0.070 0.000 0.235 178 S C 0.940 175.578 174.600 0.063 0.000 0.974 178 S CA -0.040 58.192 58.200 0.053 0.000 0.942 178 S CB -0.618 62.596 63.200 0.022 0.000 0.766 178 S HN 0.700 nan 8.310 nan 0.000 0.536 179 N N 0.877 119.626 118.700 0.082 0.000 2.251 179 N HA 0.365 5.148 4.740 0.070 0.000 0.217 179 N C -0.452 175.167 175.510 0.183 0.000 1.124 179 N CA 0.243 53.367 53.050 0.123 0.000 0.843 179 N CB 0.260 38.836 38.487 0.148 0.000 1.024 179 N HN 0.509 nan 8.380 nan 0.000 0.501 180 M N 0.361 120.058 119.600 0.162 0.000 2.572 180 M HA 0.460 4.982 4.480 0.070 0.000 0.299 180 M C -1.305 175.111 176.300 0.193 0.000 1.205 180 M CA -0.998 54.375 55.300 0.122 0.000 0.876 180 M CB 2.529 35.181 32.600 0.088 0.000 1.728 180 M HN -0.050 nan 8.290 nan 0.000 0.458 181 F N -0.863 119.133 119.950 0.077 0.000 2.626 181 F HA 0.828 5.397 4.527 0.070 0.000 0.311 181 F C -1.396 174.459 175.800 0.093 0.000 1.088 181 F CA -1.243 56.798 58.000 0.068 0.000 0.949 181 F CB 0.781 39.817 39.000 0.059 0.000 1.322 181 F HN 0.466 nan 8.300 nan 0.000 0.461 182 c N 2.141 120.915 118.600 0.290 0.000 2.370 182 c HA 0.913 5.526 4.570 0.070 0.000 0.354 182 c C 0.111 174.400 174.090 0.330 0.000 1.218 182 c CA -0.088 56.367 56.329 0.210 0.000 2.154 182 c CB 0.522 43.118 42.510 0.144 0.000 2.391 182 c HN 1.039 nan 8.230 nan 0.000 0.540 183 A N 2.510 125.510 122.820 0.299 0.000 2.530 183 A HA 0.640 5.002 4.320 0.070 0.000 0.279 183 A C -1.504 176.145 177.584 0.108 0.000 1.109 183 A CA -0.337 51.790 52.037 0.150 0.000 0.763 183 A CB 0.278 19.271 19.000 -0.012 0.000 1.257 183 A HN 0.786 nan 8.150 nan 0.000 0.424 184 Y N 2.646 122.978 120.300 0.054 0.000 2.335 184 Y HA 0.352 4.944 4.550 0.070 0.000 0.339 184 Y C 1.225 177.140 175.900 0.026 0.000 0.987 184 Y CA -0.565 57.557 58.100 0.036 0.000 1.140 184 Y CB 1.458 39.937 38.460 0.033 0.000 1.173 184 Y HN 0.638 nan 8.280 nan 0.000 0.486 185 L N 2.257 123.547 121.223 0.111 0.000 2.275 185 L HA -0.140 4.242 4.340 0.070 0.000 0.215 185 L C 2.185 179.098 176.870 0.071 0.000 1.119 185 L CA 0.928 55.806 54.840 0.063 0.000 0.790 185 L CB -0.102 41.972 42.059 0.025 0.000 0.919 185 L HN 0.723 nan 8.230 nan 0.000 0.443 186 E N 1.210 121.473 120.200 0.104 0.000 2.478 186 E HA -0.020 4.372 4.350 0.070 0.000 0.198 186 E C 0.802 177.438 176.600 0.059 0.000 1.046 186 E CA 0.794 57.237 56.400 0.071 0.000 0.870 186 E CB -0.099 29.642 29.700 0.069 0.000 0.818 186 E HN 0.291 nan 8.360 nan 0.000 0.527 187 G N 1.706 110.556 108.800 0.082 0.000 3.292 187 G HA2 -0.213 3.789 3.960 0.070 0.000 0.636 187 G HA3 -0.213 3.789 3.960 0.070 0.000 0.636 187 G C -0.727 174.192 174.900 0.033 0.000 1.069 187 G CA -0.103 45.033 45.100 0.059 0.000 0.890 187 G HN 0.247 nan 8.290 nan 0.000 0.427 188 K N 0.238 120.627 120.400 -0.017 0.000 7.188 188 K HA 0.025 4.387 4.320 0.070 0.000 0.734 188 K C -0.400 176.281 176.600 0.135 0.000 2.514 188 K CA 1.504 57.785 56.287 -0.009 0.000 1.818 188 K CB -0.155 32.208 32.500 -0.228 0.000 2.025 188 K HN 1.052 nan 8.250 nan 0.000 0.292 189 D N -0.051 120.420 120.400 0.120 0.000 2.755 189 D HA 0.306 4.988 4.640 0.070 0.000 0.277 189 D C -0.963 175.411 176.300 0.123 0.000 1.261 189 D CA 0.132 54.223 54.000 0.152 0.000 0.759 189 D CB 1.277 42.150 40.800 0.122 0.000 1.279 189 D HN 0.310 nan 8.370 nan 0.000 0.420 190 S N -0.412 115.379 115.700 0.151 0.000 2.655 190 S HA 0.750 5.262 4.470 0.070 0.000 0.265 190 S C 0.164 174.818 174.600 0.089 0.000 1.240 190 S CA -0.454 57.822 58.200 0.127 0.000 0.986 190 S CB 1.462 64.772 63.200 0.183 0.000 0.985 190 S HN 0.717 nan 8.310 nan 0.000 0.562 191 c N 0.304 118.959 118.600 0.091 0.000 3.293 191 c HA 0.459 5.071 4.570 0.070 0.000 0.362 191 c C -1.263 172.904 174.090 0.128 0.000 1.539 191 c CA -0.746 55.633 56.329 0.084 0.000 1.201 191 c CB 0.953 43.492 42.510 0.049 0.000 1.770 191 c HN 1.103 nan 8.230 nan 0.000 0.440 192 Q N 1.429 121.311 119.800 0.137 0.000 2.308 192 Q HA 0.371 4.753 4.340 0.070 0.000 0.313 192 Q C 0.839 177.029 176.000 0.316 0.000 1.075 192 Q CA 1.064 56.990 55.803 0.205 0.000 0.995 192 Q CB -0.034 28.822 28.738 0.196 0.000 1.107 192 Q HN 1.935 nan 8.270 nan 0.000 0.380 193 G N 3.110 112.109 108.800 0.331 0.000 2.259 193 G HA2 -0.224 3.778 3.960 0.070 0.000 0.217 193 G HA3 -0.224 3.778 3.960 0.070 0.000 0.217 193 G C 0.359 175.499 174.900 0.401 0.000 1.001 193 G CA 0.158 45.507 45.100 0.415 0.000 0.627 193 G HN 0.669 nan 8.290 nan 0.000 0.501 194 D N 1.197 121.772 120.400 0.291 0.000 2.333 194 D HA 0.177 4.859 4.640 0.070 0.000 0.208 194 D C 1.378 177.797 176.300 0.197 0.000 0.984 194 D CA 0.805 54.946 54.000 0.235 0.000 0.873 194 D CB 0.007 40.909 40.800 0.171 0.000 0.935 194 D HN 0.372 nan 8.370 nan 0.000 0.521 195 S N -0.200 115.621 115.700 0.203 0.000 2.715 195 S HA 0.175 4.687 4.470 0.070 0.000 0.318 195 S C 1.609 176.236 174.600 0.046 0.000 1.242 195 S CA 0.942 59.251 58.200 0.181 0.000 1.044 195 S CB 0.518 63.926 63.200 0.346 0.000 0.760 195 S HN 0.511 nan 8.310 nan 0.000 0.501 196 G N 2.234 111.025 108.800 -0.016 0.000 2.225 196 G HA2 -0.206 3.796 3.960 0.070 0.000 0.254 196 G HA3 -0.206 3.796 3.960 0.070 0.000 0.254 196 G C 0.446 175.376 174.900 0.050 0.000 0.988 196 G CA 0.090 45.166 45.100 -0.040 0.000 0.625 196 G HN 1.181 nan 8.290 nan 0.000 0.527 197 G N 0.824 109.685 108.800 0.102 0.000 2.634 197 G HA2 0.579 4.581 3.960 0.070 0.000 0.255 197 G HA3 0.579 4.581 3.960 0.070 0.000 0.255 197 G C -1.908 173.079 174.900 0.145 0.000 1.205 197 G CA -0.222 44.956 45.100 0.130 0.000 0.884 197 G HN 0.349 nan 8.290 nan 0.000 0.549 198 P HA 0.313 nan 4.420 nan 0.000 0.282 198 P C -0.762 176.614 177.300 0.127 0.000 1.249 198 P CA -0.393 62.807 63.100 0.168 0.000 0.806 198 P CB 1.789 33.664 31.700 0.291 0.000 0.984 199 V N 3.865 123.832 119.914 0.088 0.000 2.349 199 V HA 0.225 4.387 4.120 0.070 0.000 0.284 199 V C 0.181 176.293 176.094 0.030 0.000 1.014 199 V CA -0.657 61.657 62.300 0.024 0.000 0.826 199 V CB 1.810 33.606 31.823 -0.045 0.000 1.009 199 V HN 0.268 nan 8.190 nan 0.000 0.431 200 V N 4.120 124.046 119.914 0.020 0.000 2.417 200 V HA 0.497 4.659 4.120 0.070 0.000 0.291 200 V C -0.284 175.798 176.094 -0.020 0.000 1.024 200 V CA -0.288 61.996 62.300 -0.026 0.000 0.861 200 V CB 1.748 33.543 31.823 -0.047 0.000 0.985 200 V HN 0.980 nan 8.190 nan 0.000 0.436 201 c N 2.817 121.391 118.600 -0.044 0.000 2.381 201 c HA 0.515 5.127 4.570 0.070 0.000 0.328 201 c C 0.779 174.841 174.090 -0.046 0.000 1.190 201 c CA -0.837 55.464 56.329 -0.046 0.000 1.369 201 c CB 0.499 42.963 42.510 -0.077 0.000 2.029 201 c HN 1.016 nan 8.230 nan 0.000 0.448 202 S N 1.454 117.135 115.700 -0.031 0.000 3.631 202 S HA -0.114 4.398 4.470 0.070 0.000 0.366 202 S C 1.222 175.803 174.600 -0.031 0.000 0.993 202 S CA 1.585 59.769 58.200 -0.027 0.000 1.167 202 S CB -1.452 61.728 63.200 -0.033 0.000 0.909 202 S HN 2.430 nan 8.310 nan 0.000 0.478 203 G N -0.665 108.116 108.800 -0.033 0.000 2.168 203 G HA2 -0.338 3.664 3.960 0.070 0.000 0.263 203 G HA3 -0.338 3.664 3.960 0.070 0.000 0.263 203 G C 0.031 174.881 174.900 -0.084 0.000 0.977 203 G CA 0.990 46.060 45.100 -0.049 0.000 0.659 203 G HN 0.603 nan 8.290 nan 0.000 0.533 210 Q N 2.330 122.153 119.800 0.038 0.000 2.373 210 Q HA 0.498 4.880 4.340 0.070 0.000 0.210 210 Q C 0.616 176.783 176.000 0.279 0.000 0.913 210 Q CA 0.888 56.740 55.803 0.082 0.000 0.911 210 Q CB 1.580 30.295 28.738 -0.039 0.000 1.040 210 Q HN 0.770 nan 8.270 nan 0.000 0.521 211 G N 0.064 109.036 108.800 0.288 0.000 2.672 211 G HA2 0.676 4.678 3.960 0.070 0.000 0.292 211 G HA3 0.676 4.678 3.960 0.070 0.000 0.292 211 G C -1.348 173.667 174.900 0.193 0.000 1.375 211 G CA -0.571 44.728 45.100 0.333 0.000 0.890 211 G HN 0.014 nan 8.290 nan 0.000 0.476 212 I N 0.548 121.228 120.570 0.183 0.000 2.498 212 I HA 0.258 4.471 4.170 0.070 0.000 0.290 212 I C -0.023 176.225 176.117 0.218 0.000 1.032 212 I CA -1.095 60.299 61.300 0.157 0.000 1.073 212 I CB 2.451 40.497 38.000 0.078 0.000 1.251 212 I HN 0.141 nan 8.210 nan 0.000 0.426 213 V N 5.121 125.178 119.914 0.238 0.000 2.458 213 V HA -0.038 4.124 4.120 0.070 0.000 0.287 213 V C 0.863 176.980 176.094 0.038 0.000 1.009 213 V CA 0.785 63.176 62.300 0.152 0.000 1.091 213 V CB 0.605 32.540 31.823 0.186 0.000 0.960 213 V HN 0.977 nan 8.190 nan 0.000 0.476 214 S N 5.450 121.085 115.700 -0.109 0.000 2.942 214 S HA 0.331 4.843 4.470 0.070 0.000 0.220 214 S C 0.085 174.807 174.600 0.202 0.000 0.945 214 S CA -0.004 58.284 58.200 0.145 0.000 0.851 214 S CB 0.502 63.777 63.200 0.126 0.000 0.820 214 S HN 0.865 nan 8.310 nan 0.000 0.624 215 W N -0.099 121.056 121.300 -0.241 0.000 2.961 215 W HA 0.660 5.361 4.660 0.069 0.000 0.368 215 W C -0.471 175.886 176.519 -0.270 0.000 1.213 215 W CA -0.538 56.671 57.345 -0.227 0.000 1.173 215 W CB 0.375 29.701 29.460 -0.222 0.000 1.487 215 W HN 0.551 nan 8.180 nan 0.000 0.585 216 G N 0.154 109.056 108.800 0.170 0.000 2.451 216 G HA2 0.420 4.422 3.960 0.070 0.000 0.292 216 G HA3 0.420 4.422 3.960 0.070 0.000 0.292 216 G C -2.081 172.968 174.900 0.249 0.000 1.427 216 G CA -0.442 44.649 45.100 -0.015 0.000 0.792 216 G HN 0.607 nan 8.290 nan 0.000 0.498 220 c N 0.994 119.632 118.600 0.063 0.000 3.370 220 c HA 0.794 5.406 4.570 0.070 0.000 0.190 220 c C -0.520 173.602 174.090 0.053 0.000 1.647 220 c CA -0.635 55.728 56.329 0.057 0.000 1.277 220 c CB -0.814 41.721 42.510 0.043 0.000 2.037 220 c HN 0.592 nan 8.230 nan 0.000 0.537 221 Q N 0.347 120.181 119.800 0.057 0.000 2.898 221 Q HA 0.118 4.500 4.340 0.070 0.000 0.228 221 Q C -1.043 174.981 176.000 0.039 0.000 1.012 221 Q CA -0.439 55.391 55.803 0.044 0.000 0.972 221 Q CB 1.015 29.782 28.738 0.048 0.000 2.038 221 Q HN 0.529 nan 8.270 nan 0.000 0.497 222 K N 2.089 122.505 120.400 0.027 0.000 2.484 222 K HA 0.085 4.447 4.320 0.070 0.000 0.280 222 K C 0.310 176.908 176.600 -0.002 0.000 1.013 222 K CA 0.795 57.094 56.287 0.019 0.000 1.029 222 K CB 0.161 32.669 32.500 0.013 0.000 0.902 222 K HN 0.591 nan 8.250 nan 0.000 0.481 223 N N 2.316 121.009 118.700 -0.012 0.000 2.828 223 N HA -0.172 4.610 4.740 0.070 0.000 0.248 223 N C -1.235 174.195 175.510 -0.132 0.000 1.044 223 N CA 0.999 54.013 53.050 -0.060 0.000 0.851 223 N CB -0.516 37.933 38.487 -0.064 0.000 1.136 223 N HN 0.582 nan 8.380 nan 0.000 0.572 224 K N 0.238 120.589 120.400 -0.081 0.000 2.753 224 K HA 0.321 4.683 4.320 0.070 0.000 0.185 224 K C -2.323 174.314 176.600 0.061 0.000 1.071 224 K CA -1.143 55.083 56.287 -0.103 0.000 0.999 224 K CB 2.197 34.709 32.500 0.020 0.000 1.244 224 K HN 0.127 nan 8.250 nan 0.000 0.594 225 P HA 0.065 nan 4.420 nan 0.000 0.273 225 P C 0.423 177.792 177.300 0.114 0.000 1.250 225 P CA -0.176 62.993 63.100 0.115 0.000 0.793 225 P CB 0.828 32.582 31.700 0.090 0.000 1.011 226 G N -0.575 108.269 108.800 0.073 0.000 2.503 226 G HA2 0.441 4.443 3.960 0.070 0.000 0.257 226 G HA3 0.441 4.443 3.960 0.070 0.000 0.257 226 G C -0.697 173.955 174.900 -0.413 0.000 1.214 226 G CA -0.409 44.585 45.100 -0.177 0.000 0.839 226 G HN 0.346 nan 8.290 nan 0.000 0.559 227 V N 1.269 120.597 119.914 -0.977 0.000 2.495 227 V HA 0.508 4.670 4.120 0.070 0.000 0.298 227 V C -1.070 174.315 176.094 -1.182 0.000 1.031 227 V CA -0.659 61.008 62.300 -1.055 0.000 0.871 227 V CB 1.098 31.896 31.823 -1.709 0.000 0.988 227 V HN 0.653 nan 8.190 nan 0.000 0.432 228 Y N 0.551 120.470 120.300 -0.636 0.000 2.512 228 Y HA 0.500 5.091 4.550 0.068 0.000 0.348 228 Y C 0.693 176.286 175.900 -0.511 0.000 0.990 228 Y CA -0.874 56.846 58.100 -0.633 0.000 1.033 228 Y CB 2.034 39.857 38.460 -1.062 0.000 1.259 228 Y HN 0.528 nan 8.280 nan 0.000 0.461 229 T N 2.626 117.133 114.554 -0.078 0.000 2.834 229 T HA 0.079 4.471 4.350 0.070 0.000 0.298 229 T C 0.015 174.830 174.700 0.191 0.000 0.966 229 T CA -0.514 61.623 62.100 0.062 0.000 1.141 229 T CB 0.149 69.046 68.868 0.048 0.000 0.905 229 T HN 0.370 nan 8.240 nan 0.000 0.535 230 K N 3.941 124.541 120.400 0.333 0.000 2.171 230 K HA 0.190 4.552 4.320 0.070 0.000 0.274 230 K C 0.999 177.840 176.600 0.403 0.000 1.110 230 K CA -0.308 56.258 56.287 0.466 0.000 0.952 230 K CB -0.100 32.628 32.500 0.380 0.000 1.309 230 K HN 0.386 nan 8.250 nan 0.000 0.414 231 V N 3.268 123.405 119.914 0.373 0.000 2.594 231 V HA -0.318 3.844 4.120 0.070 0.000 0.253 231 V C 2.257 178.506 176.094 0.258 0.000 1.069 231 V CA 1.710 64.221 62.300 0.352 0.000 1.082 231 V CB -0.985 30.977 31.823 0.232 0.000 0.680 231 V HN 0.981 nan 8.190 nan 0.000 0.469 232 c N 0.278 118.967 118.600 0.149 0.000 2.419 232 c HA -0.072 4.540 4.570 0.070 0.000 0.283 232 c C 2.213 176.311 174.090 0.013 0.000 1.373 232 c CA 0.531 56.899 56.329 0.064 0.000 1.781 232 c CB -1.612 40.908 42.510 0.016 0.000 1.886 232 c HN 0.570 nan 8.230 nan 0.000 0.520 233 N N 0.017 118.681 118.700 -0.060 0.000 2.515 233 N HA 0.045 4.827 4.740 0.070 0.000 0.185 233 N C 0.653 175.907 175.510 -0.427 0.000 1.109 233 N CA 0.941 53.819 53.050 -0.287 0.000 0.903 233 N CB -0.332 37.856 38.487 -0.499 0.000 0.969 233 N HN 0.758 nan 8.380 nan 0.000 0.450 234 Y N -1.251 119.111 120.300 0.103 0.000 2.500 234 Y HA 0.260 4.852 4.550 0.071 0.000 0.246 234 Y C 1.813 177.843 175.900 0.217 0.000 1.146 234 Y CA -0.277 57.934 58.100 0.186 0.000 1.230 234 Y CB 0.205 38.789 38.460 0.208 0.000 1.214 234 Y HN -0.210 nan 8.280 nan 0.000 0.526 235 V N -0.651 119.390 119.914 0.212 0.000 2.332 235 V HA -0.299 3.864 4.120 0.070 0.000 0.248 235 V C 2.054 178.217 176.094 0.115 0.000 1.055 235 V CA 2.499 64.884 62.300 0.142 0.000 1.038 235 V CB -0.655 31.213 31.823 0.075 0.000 0.651 235 V HN 0.365 nan 8.190 nan 0.000 0.450 236 S N -1.506 114.266 115.700 0.120 0.000 2.368 236 S HA -0.231 4.281 4.470 0.070 0.000 0.224 236 S C 1.498 176.176 174.600 0.130 0.000 1.029 236 S CA 1.639 59.893 58.200 0.091 0.000 0.988 236 S CB -0.455 62.798 63.200 0.087 0.000 0.838 236 S HN 0.803 nan 8.310 nan 0.000 0.462 237 W N 2.352 123.693 121.300 0.069 0.000 2.381 237 W HA 0.011 4.712 4.660 0.069 0.000 0.301 237 W C 1.634 178.170 176.519 0.029 0.000 1.205 237 W CA 0.828 58.224 57.345 0.084 0.000 1.285 237 W CB -0.419 29.175 29.460 0.223 0.000 1.133 237 W HN 0.164 nan 8.180 nan 0.000 0.521 238 I N 0.908 121.502 120.570 0.040 0.000 2.179 238 I HA -0.346 3.866 4.170 0.070 0.000 0.242 238 I C 2.403 178.302 176.117 -0.364 0.000 1.088 238 I CA 1.767 62.918 61.300 -0.249 0.000 1.357 238 I CB -0.601 37.394 38.000 -0.007 0.000 1.051 238 I HN -0.067 nan 8.210 nan 0.000 0.409 239 K N 0.326 120.604 120.400 -0.203 0.000 2.057 239 K HA -0.210 4.152 4.320 0.070 0.000 0.207 239 K C 2.188 178.638 176.600 -0.250 0.000 1.049 239 K CA 1.410 57.570 56.287 -0.211 0.000 0.931 239 K CB -0.157 32.278 32.500 -0.109 0.000 0.714 239 K HN 0.380 nan 8.250 nan 0.000 0.440 240 Q N -0.204 119.461 119.800 -0.225 0.000 2.079 240 Q HA -0.109 4.273 4.340 0.070 0.000 0.200 240 Q C 2.049 177.866 176.000 -0.304 0.000 0.974 240 Q CA 1.691 57.371 55.803 -0.206 0.000 0.840 240 Q CB -0.033 28.628 28.738 -0.130 0.000 0.898 240 Q HN 0.299 nan 8.270 nan 0.000 0.430 241 T N 1.169 115.415 114.554 -0.514 0.000 2.777 241 T HA -0.071 4.321 4.350 0.070 0.000 0.266 241 T C 1.859 176.237 174.700 -0.537 0.000 1.040 241 T CA 0.866 62.615 62.100 -0.585 0.000 1.141 241 T CB -0.116 68.141 68.868 -1.017 0.000 0.868 241 T HN 0.193 nan 8.240 nan 0.000 0.444 242 I N 1.316 121.458 120.570 -0.714 0.000 2.315 242 I HA -0.120 4.092 4.170 0.070 0.000 0.248 242 I C 2.816 178.720 176.117 -0.355 0.000 1.117 242 I CA 0.859 61.632 61.300 -0.880 0.000 1.404 242 I CB -0.374 36.976 38.000 -1.082 0.000 1.071 242 I HN 0.187 nan 8.210 nan 0.000 0.419 243 A N 0.378 123.042 122.820 -0.260 0.000 2.067 243 A HA -0.136 4.226 4.320 0.070 0.000 0.219 243 A C 2.210 179.751 177.584 -0.072 0.000 1.158 243 A CA 1.725 53.685 52.037 -0.129 0.000 0.661 243 A CB -0.460 18.473 19.000 -0.112 0.000 0.801 243 A HN 0.508 nan 8.150 nan 0.000 0.452 244 S N -1.017 114.631 115.700 -0.087 0.000 2.557 244 S HA 0.242 4.754 4.470 0.070 0.000 0.223 244 S C 0.377 174.986 174.600 0.016 0.000 0.969 244 S CA -0.658 57.520 58.200 -0.036 0.000 0.927 244 S CB -0.070 63.098 63.200 -0.054 0.000 0.806 244 S HN 0.492 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.745 118.700 0.074 0.000 1.763 245 N HA 0.000 4.782 4.740 0.070 0.000 0.220 245 N CA 0.000 53.163 53.050 0.188 0.000 0.885 245 N CB 0.000 38.681 38.487 0.323 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667